Version2.5 2022-04-05T13:08:13Z 10.1021/ja902302h Gaussian16 RevisionB.01 RPOIRIER 08-Feb-2022 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) GDB_13 Smiles: CC(C)C12CC1CC(C=C)=CC2 RHF 6-31G(d) (6D,7F) CC(C)C12CC1CC(C=C)=CC2 C1[X(C12H18)] 84 C1 216 CC(C)C12CC1CC(C=C)=CC2 C=CC1=CCC2(C(C1)C2)C(C)C CC(C)C12CC=C(CC1C2)C=C InChIKey=NYSWXEOHZVOORU-UHFFFAOYSA-N InChI=1S/C12H18/c1-4-10-5-6-12(9(2)3)8-11(12)7-10/h4-5,9,11H,1,6-8H2,2-3H3 InChI=1/C12H18/c1-4-10-5-6-12(9(2)3)8-11(12)7-10/h4-5,9,11H,1,6-8H2,2-3H3 CC(C)C12CC1CC(C=C)=CC2 C01[X(C12H18)] 84 C1 216 CC(C)C12CC1CC(C=C)=CC2 CC[C@@H]1CC[C@@]2([C@H](C1)C2)C(C)C CC[C@@H]1CC[C@]2(C[C@H]2C1)C(C)C InChIKey=UDFXEANQMLVJNC-UTUOFQBUSA-N InChI=1S/C12H22/c1-4-10-5-6-12(9(2)3)8-11(12)7-10/h9-11H,4-8H2,1-3H3/t10-,11-,12+/m1/s1 InChI=1/C12H22/c1-4-10-5-6-12(9(2)3)8-11(12)7-10/h9-11H,4-8H2,1-3H3/t10-,11-,12+/m1/s1 4.646035556008D+02 -2.501149807496D+03 709.9005402782 -464.8427648 1-A 2539.6687 45 171 216 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44.8098 14.6308 22.9043 24.6865 3.6227 1.5880 6.9115 0.8324 1.6431 0.1825 3.0395 0.6320 0.3736 1.3558 0.9511 0.7658 3.5333 4.8287 1.3079 4.3893 2.5382 5.9428 2.2041 7.4505 13.0493 11.6195 10.8836 4.0509 6.8772 1.5249 2.3315 2.8171 13.3019 8.7631 4.0778 3.3206 3.4817 2.8129 7.1296 6.9739 2.2474 0.7065 3.6697 4.6188 7.8163 2.4918 40.2139 4.7834 5.2817 7.9763 10.1427 19.7082 18.0691 9.4129 2.1433 4.5104 1.3422 9.7126 4.5531 1.8716 60.8355 22.5940 24.7078 11.9050 3.6107 18.0664 13.7420 2.1451 24.9536 379.9737 49.1571 70.9758 104.1763 9.8686 264.6408 93.1764 67.0305 9.1996 139.6145 42.5839 47.9992 61.8153 105.8314 15.9317 96.0348 164.6855 54.2129 89.3936 0.7473 0.7500 0.7490 0.6863 0.7362 0.7288 0.3857 0.6685 0.6884 0.7438 0.2452 0.1791 0.4587 0.7036 0.7469 0.2242 0.5315 0.6376 0.1012 0.3033 0.2713 0.4203 0.6604 0.2944 0.4677 0.4280 0.7407 0.5054 0.6464 0.6768 0.7261 0.5052 0.6132 0.7429 0.7242 0.7262 0.6857 0.7499 0.5696 0.5648 0.6311 0.6040 0.3003 0.7364 0.5812 0.6657 0.3295 0.3919 0.3691 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12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 822.81718 3536.78891 3664.77230 0.99998 0.00655 -0.00216 -0.00644 0.99883 0.04790 0.00247 -0.04789 0.99885 1 0.10527 0.02449 0.02363 2.19337 0.51028 0.49246 88.24 121.27 174.88 220.03 302.30 353.74 356.89 392.10 397.62 459.57 467.38 543.20 636.45 665.70 728.00 766.21 831.83 881.68 984.42 1067.26 1075.14 1240.06 1297.97 1351.73 1364.62 1444.11 1452.36 1469.67 1482.50 1504.78 1522.63 1554.12 1580.44 1629.05 1643.08 1680.51 1688.72 1711.68 1750.38 1779.12 1783.34 1867.51 1874.24 1936.20 1981.47 1998.34 2038.07 2080.77 2116.73 2136.82 2161.74 2212.26 2238.19 2247.15 2258.67 2266.31 2291.30 2348.71 2350.28 2357.41 2366.84 2374.51 2382.12 2389.03 2646.19 2730.68 4579.67 4583.29 4585.62 4599.37 4611.37 4619.45 4632.57 4683.15 4693.75 4696.06 4703.07 4745.81 4761.07 4782.34 4795.87 4817.75 4857.93 4919.34 0.289389 0.300983 0.301927 0.252268 -464.553376 -464.541782 -464.540837 -464.590497 1.665605D-04 MUNgauss RevisionA2.1 retrievium 05-Apr-2022 GDB_13 Smiles: CC(C)C12CC1CC(C=C)=CC2 RHF 6-31G(d) (6D,10F) C1 162.140851 |X|Y|Z| 18.824632 16.791698 43.627411 23.980607 7 6 7 |36.858105| |12.423592|36.858105| |7.536183|12.427684|36.858105| |7.463274|12.448590|7.492669|36.858105| |4.941901|7.368368|5.656842|12.680862|36.858105| |5.746260|7.357727|4.912566|12.696750|12.701850|36.858105| |4.381331|4.863953|3.686441|7.226174|7.267956|12.566046|36.858105| |3.939669|4.329743|3.549552|6.443602|6.057787|7.497668|12.612214|36.858105| |3.055719|3.242928|2.797060|4.302008|4.270199|4.896555|7.409518|12.906508|36.858105| |2.699369|2.820187|2.432054|3.564472|3.653511|4.242372|6.330679|7.607751|14.396001|36.858105| |4.333474|4.870336|4.158743|7.471424|6.160713|6.653844|7.679157|14.356277|7.869765|5.198750|36.858105| 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|6.824341|8.734088|17.541098|6.638458|4.882368|4.389312|3.511641|3.565495|2.835209|2.428212|4.376304|6.648227|0.168851|0.139545|0.202039|0.173752|0.301382|0.302367|0.500000| |4.611530|6.955625|5.676967|8.561719|17.689936|8.577218|5.443828|4.539207|3.475760|3.100873|4.584023|5.475265|0.111788|0.123146|0.110233|0.222168|0.181079|0.130151|0.128433|0.500000| |4.012500|5.455380|4.711266|8.566685|17.692167|8.588085|6.801206|6.510099|4.709627|3.931636|6.653493|6.995766|0.094373|0.108737|0.103991|0.145166|0.146155|0.105501|0.120147|0.292949|0.500000| |5.907425|7.056753|4.612868|8.679342|8.697343|17.667222|8.739088|5.488431|4.025940|3.705283|4.908612|5.467635|0.133810|0.192751|0.133117|0.220107|0.121687|0.111647|0.111201|0.214236|0.172024|0.500000| |4.412714|4.472377|3.377788|5.899895|5.423898|8.910364|17.497940|8.968578|6.529705|6.106692|6.175384|5.329741|0.100350|0.146557|0.115676|0.118495|0.088742|0.082381|0.090107|0.122795|0.137622|0.219712|0.500000| 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