Version2.5 2022-04-05T02:09:37Z 10.1021/ja902302h Gaussian16 RevisionB.01 RPOIRIER 06-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)C12CC(C1)CCC21CC1 RHF 6-31G(d) (6D,7F) CC(=C)C12CC(C1)CCC21CC1 C1[X(C12H18)] 84 C1 216 CC(=C)C12CC(C1)CCC21CC1 CC(=C)C12CC(C1)CCC12CC1 CC(=C)C12CC(CCC13CC3)C2 InChIKey=FSEBWIUVZNMXCW-UHFFFAOYSA-N InChI=1S/C12H18/c1-9(2)12-7-10(8-12)3-4-11(12)5-6-11/h10H,1,3-8H2,2H3 InChI=1/C12H18/c1-9(2)12-7-10(8-12)3-4-11(12)5-6-11/h10H,1,3-8H2,2H3 CC(=C)C12CC(C1)CCC21CC1 C01[X(C12H18)] 84 C1 216 CC(=C)C12CC(C1)CCC21CC1 CC([C@]12C[C@H](C1)CCC12CC1)C CC(C)C12CC(CCC13CC3)C2 InChIKey=OHPAZPANLSAINN-KLPPZKSPSA-N InChI=1S/C12H20/c1-9(2)12-7-10(8-12)3-4-11(12)5-6-11/h9-10H,3-8H2,1-2H3/t10-,12+ InChI=1/C12H20/c1-9(2)12-7-10(8-12)3-4-11(12)5-6-11/h9-10H,3-8H2,1-2H3/t10-,12+ 4.646326983099D+02 -2.589744372168D+03 754.0712648504 -464.8123977 1-A 1881.3799 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 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 1332.85447 1930.57312 2443.59203 0.99990 0.00972 -0.01001 -0.00977 0.99994 -0.00504 0.00996 0.00514 0.99994 1 0.06498 0.04486 0.03545 1.35404 0.93482 0.73856 83.70 130.28 222.21 284.38 298.36 371.16 456.62 503.17 518.41 616.10 642.15 647.44 666.38 803.96 822.31 877.92 950.06 1066.65 1177.65 1214.92 1231.25 1280.74 1355.86 1392.20 1415.49 1426.04 1462.52 1472.32 1485.83 1510.84 1524.18 1542.84 1578.56 1609.56 1655.34 1689.66 1704.25 1714.99 1741.42 1752.53 1758.95 1774.49 1849.51 1869.15 1881.05 1950.98 1970.92 2003.07 2029.52 2040.30 2101.62 2113.88 2136.10 2172.46 2196.71 2248.75 2285.66 2324.06 2344.80 2347.45 2362.74 2368.72 2379.73 2402.56 2411.38 2685.34 4598.16 4617.62 4617.86 4633.79 4644.07 4654.41 4672.74 4679.15 4692.29 4707.07 4725.49 4727.17 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