Version2.5 2022-03-14T02:06:18Z 10.1021/ja902302h Gaussian16 RevisionB.01 RPOIRIER 23-Dec-2021 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ GEOM=checkpoint GUESS=read IOp(6/1 GDB_13 Smiles: C1CC(=CC2CC=CC=C2)C=C1 RHF 6-31G(d) (6D,7F) C1CC(=CC2CC=CC=C2)C=C1 C1[X(C12H14)] 72 C1 208 C1CC(=CC2CC=CC=C2)C=C1 C1=CCC(C=C1)C=C1C=CCC1 C1CC(C=C1)=CC2CC=CC=C2 InChIKey=YMJCTBAMDXBNBY-UHFFFAOYSA-N InChI=1S/C12H14/c1-2-6-11(7-3-1)10-12-8-4-5-9-12/h1-4,6,8,10-11H,5,7,9H2 InChI=1/C12H14/c1-2-6-11(7-3-1)10-12-8-4-5-9-12/h1-4,6,8,10-11H,5,7,9H2 C1CC(=CC2CC=CC=C2)C=C1 C01[X(C12H14)] 72 C1 208 C1CC(=CC2CC=CC=C2)C=C1 C1CCC(CC1)CC1CCCC1 C1CCC(CC1)CC2CCCC2 InChIKey=YIYWTNBPUYHPLR-UHFFFAOYSA-N InChI=1S/C12H22/c1-2-6-11(7-3-1)10-12-8-4-5-9-12/h11-12H,1-10H2 InChI=1/C12H22/c1-2-6-11(7-3-1)10-12-8-4-5-9-12/h11-12H,1-10H2 4.622245808881D+02 -2.343847049368D+03 633.5195270994 -462.5047129 1-A 2821.0214 43 165 208 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -11.22924 -11.22888 -11.22836 -11.22446 -11.22166 -11.22080 -11.22076 -11.21912 -11.21898 -11.21766 -11.21698 -11.21110 -1.14629 -1.12667 -1.04549 -1.00418 -0.98097 -0.97079 -0.87900 -0.82185 -0.79407 -0.76560 -0.70671 -0.68567 -0.67553 -0.65488 -0.62492 -0.58890 -0.58254 -0.57461 -0.55580 -0.53995 -0.51872 -0.51235 -0.50152 -0.49179 -0.47877 -0.46084 -0.44328 -0.41521 -0.41272 -0.30487 -0.29051 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 0.13423 0.14745 0.23825 0.24300 0.25222 0.25353 0.26596 0.29747 0.30038 0.30307 0.30980 0.31649 0.32768 0.33954 0.34550 0.35038 0.36544 0.38418 0.39284 0.40826 0.41529 0.43423 0.46630 0.47749 0.48909 0.52915 0.55384 0.59717 0.61882 0.64749 0.67838 0.70264 0.72749 0.75062 0.76132 0.76861 0.78636 0.79883 0.80800 0.81530 0.81767 0.83019 0.84485 0.85143 0.86294 0.87582 0.88824 0.91088 0.91408 0.93101 0.94141 0.96396 0.97762 0.99640 1.01095 1.01843 1.03039 1.09925 1.11304 1.11667 1.12551 1.13008 1.13482 1.14440 1.15232 1.15520 1.16916 1.17623 1.18692 1.19992 1.20701 1.21337 1.22939 1.23791 1.24331 1.24631 1.27574 1.29553 1.31496 1.33466 1.36530 1.40689 1.43223 1.44725 1.46952 1.49372 1.53840 1.64139 1.64955 1.67160 1.68444 1.70074 1.73257 1.75267 1.76753 1.80522 1.82796 1.87850 1.93223 1.95034 2.01971 2.05203 2.06617 2.09379 2.11619 2.14365 2.17775 2.17927 2.20610 2.23966 2.24935 2.27037 2.28087 2.28755 2.30292 2.33857 2.34640 2.36477 2.37866 2.40687 2.44656 2.49235 2.50412 2.52051 2.54612 2.55138 2.56192 2.58685 2.60111 2.65208 2.68635 2.71438 2.79153 2.80541 2.81608 2.86322 2.87199 2.89040 2.91503 2.93606 2.96008 2.99540 3.02212 3.03305 3.09619 3.12776 3.14589 3.19238 3.23758 3.35269 3.44425 3.56635 3.60063 4.53803 4.54536 4.59831 4.61031 4.64388 4.65647 4.75502 4.82588 4.86918 4.96719 5.03675 5.13541

11.55767 0.8656 -0.1863 -0.0305 0.8860 |XX|YY|ZZ|XY|XZ|YZ| -66.9272 -71.6835 -72.6173 0.4396 0.5550 0.5698

|XX|YY|ZZ|XY|XZ|YZ| 3.4821 -1.2741 -2.2080 0.4396 0.5550 0.5698

|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ| 10.1033 2.0506 0.4120 -7.9516 0.4019 -8.9738 10.9958 -2.7473 1.0952 3.8358

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