{"id": null, "hash_index": null, "schema_name": "qcschema_optimization_input", "schema_version": 1, "keywords": {"coordsys": "dlc", "enforce": 0.1, "epsilon": 0, "reset": true, "qccnv": true, "molcnv": false, "check": 0, "trust": 0.1, "tmax": 0.3, "maxiter": 300, "convergence_set": "gau", "constraints": {"set": [{"type": "dihedral", "indices": [8, 9, 10, 11], "value": 75}, {"type": "dihedral", "indices": [9, 10, 12, 14], "value": -135}]}, "program": "xtb"}, "extras": {}, "protocols": {}, "input_specification": {"schema_name": "qcschema_input", "schema_version": 1, "driver": "gradient", "model": {"method": "gfn2xtb", "basis": null}, "keywords": {}, "extras": {}}, "initial_molecule": {"schema_name": "qcschema_molecule", "schema_version": 2, "validated": true, "symbols": ["C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "N", "F", "C", "O", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H"], "geometry": [-1.3323652261195778, -2.584603700923845, 0.2243340729735008, -2.845709867173745, -0.7647822734068573, -1.4580467797278598, -1.5416397373140216, -0.3361992462219385, -4.012092220425035, -5.3756221882309925, -2.0997087234981686, -1.9844773271267295, -3.241380701295843, 1.7568241946362482, -0.11082589682801777, -5.610456652081503, 2.9093233153701643, -0.2709672647980076, -6.286070746352917, 5.026671240264532, 1.0966620259926492, -4.5773850153346185, 6.100284147931613, 2.7555658825425837, -2.177847952997999, 5.103144294091861, 2.860091563965841, -1.4554378999507072, 3.0341625432315005, 1.3829027213973577, 1.10498189871481, 2.3730293224183927, 1.757889821525172, 1.5376472325310704, 1.7259794359827378, 4.331987726889659, 2.9607261349700345, 1.8061076433794694, 0.046764660535783105, 2.9265428540746674, 2.9605087880288714, -1.9452666756677601, 4.669227911310677, -0.3956207775507578, 0.439828319973023, 5.297709331673241, -1.7265116395361186, -1.7506995670992682, 6.8108980666431505, -3.8468195646204446, -1.6221827204035464, 7.76635382119775, -4.63733896223124, 0.6843243452222995, 7.216212825372548, -3.281118919038912, 2.851976902550811, 5.684594021296218, -1.1633941907228493, 2.742395987924402, -1.4506288678694335, -4.492539008930256, -0.5329970230724514, -2.1090764727337716, -2.603699796959397, 2.129527108381956, 0.6529827915933925, -2.1075322527405094, 0.3291784236643257, -2.820893345127183, 0.6378145404569018, -5.293811633308458, 0.1428416905310903, 0.8157235300892285, -3.830178451766129, -1.027000737695219, -2.1421176150437837, -4.848752989964543, -6.494468745330273, -2.2681918842557134, -0.26817825545477897, -4.993837377093921, -3.992286001930208, -2.6908201351302647, -6.480594085859613, -1.135487671558807, -3.421710973979127, -7.0245673758117935, 2.102253669984805, -1.4889433691092984, -8.16198563629009, 5.802735413473836, 0.8931818062850633, -5.08772648680319, 7.699679945058808, 3.912158798646605, -0.7703794937973029, 5.949063580687988, 4.072323768450003, 4.560261080741301, -1.0786842347822576, -3.5385129972300073, 7.2591727810560736, -4.875429429182162, -3.3263476518116204, 8.9562678227013, -6.292061274151591, 0.7868278008904197, 7.992514996595771, -3.864302178230137, 4.646627462824925, 5.326141150260631, -0.11468663957099179, 4.450451992266545], "name": "C17FH18NO", "identifiers": {"molecule_hash": "bf23822a28bfd4d7defd2876df7d9aba06bb1ca3", "molecular_formula": "C17FH18NO"}, "molecular_charge": 0.0, "molecular_multiplicity": 1, "connectivity": [[0, 1, 1.0], [0, 20, 1.0], [0, 21, 1.0], [0, 22, 1.0], [1, 2, 1.0], [1, 3, 1.0], [1, 4, 1.0], [2, 23, 1.0], [2, 24, 1.0], [2, 25, 1.0], [3, 26, 1.0], [3, 27, 1.0], [3, 28, 1.0], [4, 5, 2.0], [4, 9, 1.0], [5, 6, 1.0], [5, 29, 1.0], [6, 7, 2.0], [6, 30, 1.0], [7, 8, 1.0], [7, 31, 1.0], [8, 9, 2.0], [8, 32, 1.0], [9, 10, 1.0], [10, 11, 1.0], [10, 12, 1.0], [12, 13, 2.0], [12, 14, 1.0], [14, 15, 2.0], [14, 19, 1.0], [15, 16, 1.0], [15, 33, 1.0], [16, 17, 2.0], [16, 34, 1.0], [17, 18, 1.0], [17, 35, 1.0], [18, 19, 2.0], [18, 36, 1.0], [19, 37, 1.0]], "fix_com": true, "fix_orientation": true, "fix_symmetry": "c1", "provenance": {"creator": "QCElemental", "version": "v0.23.0", "routine": "qcelemental.molparse.from_schema"}, "id": "5897", "extras": {"canonical_isomeric_explicit_hydrogen_mapped_smiles": "[H:36][c:18]1[c:17]([c:16]([c:15]([c:20]([c:19]1[H:37])[H:38])[C:13](=[O:14])[N:11]([c:10]2[c:9]([c:8]([c:7]([c:6]([c:5]2[C:2]([C:1]([H:21])([H:22])[H:23])([C:3]([H:24])([H:25])[H:26])[C:4]([H:27])([H:28])[H:29])[H:30])[H:31])[H:32])[H:33])[F:12])[H:34])[H:35]"}}, "provenance": {"creator": "QCElemental", "version": "v0.23.0", "routine": "qcelemental.models.procedures"}}