Version2.5 2022-03-24T17:34:34Z 10.1021/ja902302h Gaussian16 RevisionB.01 RPOIRIER 24-Jan-2022 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) GDB_13 Smiles: CC1CC(C=C1)(C(C)=C)C(C)=C RHF 6-31G(d) (6D,7F) CC1CC(C=C1)(C(C)=C)C(C)=C C1[X(C12H18)] 84 C1 216 CC1CC(C=C1)(C(C)=C)C(C)=C CC1C=CC(C1)(C(=C)C)C(=C)C CC1CC(C=C1)(C(C)=C)C(C)=C InChIKey=AYWQLBDYTMDODT-UHFFFAOYSA-N InChI=1S/C12H18/c1-9(2)12(10(3)4)7-6-11(5)8-12/h6-7,11H,1,3,8H2,2,4-5H3 InChI=1/C12H18/c1-9(2)12(10(3)4)7-6-11(5)8-12/h6-7,11H,1,3,8H2,2,4-5H3 CC1CC(C=C1)(C(C)=C)C(C)=C C01[X(C12H18)] 84 C1 216 CC1CC(C=C1)(C(C)=C)C(C)=C C[C@@H]1CCC(C1)(C(C)C)C(C)C C[C@@H]1CCC(C1)(C(C)C)C(C)C InChIKey=LFIBTVUMBNTZDM-LLVKDONJSA-N InChI=1S/C12H24/c1-9(2)12(10(3)4)7-6-11(5)8-12/h9-11H,6-8H2,1-5H3/t11-/m1/s1 InChI=1/C12H24/c1-9(2)12(10(3)4)7-6-11(5)8-12/h9-11H,6-8H2,1-5H3/t11-/m1/s1 4.645993266548D+02 -2.527206755753D+03 722.8349797809 -464.8312091 1-A 2136.9034 45 171 216 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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 1476.70399 2264.52586 2822.23624 0.99989 -0.01400 -0.00415 0.01400 0.99990 -0.00068 0.00416 0.00062 0.99999 1 0.05865 0.03825 0.03069 1.22214 0.79696 0.63947 66.50 87.91 143.07 207.34 257.38 292.15 314.78 379.25 382.92 442.71 495.16 523.37 599.48 636.52 652.47 720.47 809.89 861.41 884.22 903.11 1019.74 1140.27 1154.00 1213.42 1238.53 1319.96 1361.90 1441.07 1442.12 1465.57 1522.05 1534.34 1556.04 1585.89 1593.86 1617.24 1647.74 1659.82 1688.47 1702.14 1758.17 1775.39 1799.10 1823.51 1935.29 2001.79 2035.61 2071.59 2100.49 2136.29 2207.88 2245.41 2246.59 2247.82 2288.08 2289.27 2346.50 2352.41 2361.77 2364.98 2370.29 2371.97 2384.47 2659.40 2676.21 2687.90 4565.63 4596.20 4608.97 4618.03 4682.68 4684.59 4687.37 4693.10 4704.09 4725.04 4740.40 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