Version2.5 2022-03-25T10:56:50Z 10.1021/ja902302h Gaussian16 RevisionB.01 RPOIRIER 26-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(CC1(C)C)=CC(C)=C RHF 6-31G(d) (6D,7F) CC1CC(CC1(C)C)=CC(C)=C C1[X(C12H20)] 90 C1 220 CC1CC(CC1(C)C)=CC(C)=C CC(=C)C=C1CC(C(C1)(C)C)C CC1CC(CC1(C)C)=CC(C)=C InChIKey=LQQAUHSNPIVHNX-UHFFFAOYSA-N InChI=1S/C12H20/c1-9(2)6-11-7-10(3)12(4,5)8-11/h6,10H,1,7-8H2,2-5H3 InChI=1/C12H20/c1-9(2)6-11-7-10(3)12(4,5)8-11/h6,10H,1,7-8H2,2-5H3 CC1CC(CC1(C)C)=CC(C)=C C01[X(C12H20)] 90 C1 220 CC1CC(CC1(C)C)=CC(C)=C CC(C[C@H]1C[C@@H](C(C1)(C)C)C)C CC(C)C[C@H]1C[C@H](C)C(C)(C)C1 InChIKey=CZNFRJQCBVGVCJ-QWRGUYRKSA-N InChI=1S/C12H24/c1-9(2)6-11-7-10(3)12(4,5)8-11/h9-11H,6-8H2,1-5H3/t10-,11-/m0/s1 InChI=1/C12H24/c1-9(2)6-11-7-10(3)12(4,5)8-11/h9-11H,6-8H2,1-5H3/t10-,11-/m0/s1 4.658166570027D+02 -2.536786239200D+03 726.4619470320 -466.0312191 1-A 2721.7020 46 174 220 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0.0720 0.0387 0.0418 0.0530 0.1062 0.0977 0.1629 0.1757 0.1776 0.2657 0.3036 0.2963 0.3553 0.4484 0.4119 0.8101 1.1963 0.4869 0.7232 1.4717 1.0451 1.5165 1.0957 0.9385 0.9820 1.0488 0.8986 0.8982 1.0683 1.0992 1.1717 1.0691 1.1030 1.2024 1.2311 1.3228 1.5246 2.2835 1.6641 1.8637 1.9225 2.0319 1.9972 3.5085 1.8687 2.0935 1.8527 2.0853 1.8519 1.8794 1.8385 1.8058 1.8924 1.6802 1.6580 1.6552 1.6949 1.6773 1.6867 1.6992 1.7147 1.7017 1.7278 9.2188 14.9469 6.3899 6.2437 6.3781 6.3493 6.3727 6.3355 6.5677 6.7962 6.8595 6.8940 6.8983 6.8948 6.9434 6.9557 6.9667 6.9807 7.0182 7.0388 6.9635 7.6387 0.0556 0.0118 0.1684 0.2213 1.1374 0.1305 0.0354 0.1813 0.2002 0.1795 0.0346 1.6796 0.3402 0.3497 1.3785 0.0652 1.1064 0.5101 1.2413 5.9705 0.4192 0.3224 0.8169 0.8974 1.4313 0.8350 2.0556 0.2665 0.1520 0.1648 0.5381 5.9429 51.2095 3.1005 1.4368 0.1276 2.8688 1.4384 1.8671 4.8668 1.3434 3.6171 0.6466 8.9821 1.1581 3.8581 1.4780 10.4048 6.5683 3.6742 17.0181 0.3961 0.2134 3.4934 3.9767 5.0189 5.5075 0.4648 2.9165 7.9003 2.5341 10.8526 2.8079 2.9527 8.3344 4.8565 5.0779 0.3430 10.7698 20.3186 20.7066 21.1991 19.0102 45.1581 46.8553 11.8227 32.3248 19.8707 3.8744 12.0362 103.4473 37.3604 14.5036 109.0718 77.4512 21.5677 26.9171 15.8834 17.7741 24.4304 6.7278 1.0643 0.4650 1.1943 0.6518 0.2205 0.0442 0.0879 0.2379 1.3067 0.6051 6.3576 1.5107 1.4206 2.8212 1.6876 1.6682 1.6989 4.2840 18.7140 2.8563 1.3769 6.9211 10.3482 6.3769 5.8122 3.6976 8.9397 5.0471 6.3020 8.3316 4.3589 4.0846 14.5612 9.4590 7.9990 3.7116 27.4597 2.3785 6.1699 5.8723 17.7220 2.0872 9.7618 5.0991 2.8729 3.3032 3.2096 61.1814 2.7905 16.4694 28.1851 26.1916 2.6605 18.0800 1.8798 2.7504 29.5830 4.2168 23.9526 15.6672 5.7312 18.6778 3.4830 17.1608 8.0871 14.0987 7.2440 9.9071 704.2620 41.7889 0.7887 35.7363 35.0014 297.3807 11.6776 173.2379 35.2281 11.6461 85.9128 107.6312 47.2416 59.9962 57.9164 53.2754 84.1420 66.0509 29.3856 121.6702 103.0779 0.7493 0.7480 0.6603 0.7067 0.7145 0.5652 0.3046 0.4017 0.2689 0.4458 0.5801 0.3614 0.4100 0.2589 0.2967 0.5629 0.6374 0.3935 0.1384 0.7499 0.1081 0.7075 0.1803 0.1108 0.3242 0.7231 0.7497 0.7389 0.4225 0.7468 0.5738 0.6487 0.7416 0.7314 0.1547 0.7465 0.5145 0.3172 0.7494 0.7151 0.7487 0.5092 0.5871 0.7499 0.7470 0.7282 0.5914 0.5609 0.3082 0.4792 0.4973 0.4672 0.3770 0.5965 0.5259 0.7092 0.7474 0.4891 0.7395 0.7454 0.7493 0.5155 0.7489 0.7499 0.7497 0.6047 0.6587 0.7310 0.1820 0.3170 0.4496 0.2276 0.2355 0.2246 0.0179 0.2883 0.0398 0.2595 0.7170 0.7034 0.7451 0.2366 0.6942 0.7331 0.5631 0.7349 0.7399 0.3399 0.1143 0.7180 0.8567 0.8558 0.7954 0.8281 0.8335 0.7222 0.4670 0.5731 0.4238 0.6167 0.7343 0.5310 0.5815 0.4114 0.4576 0.7203 0.7786 0.5647 0.2431 0.8571 0.1951 0.8287 0.3054 0.1995 0.4897 0.8393 0.8569 0.8498 0.5940 0.8550 0.7292 0.7869 0.8516 0.8449 0.2679 0.8549 0.6795 0.4816 0.8567 0.8339 0.8563 0.6748 0.7398 0.8570 0.8552 0.8428 0.7433 0.7187 0.4712 0.6479 0.6642 0.6368 0.5476 0.7473 0.6893 0.8299 0.8554 0.6569 0.8502 0.8541 0.8567 0.6803 0.8564 0.8571 0.8569 0.7537 0.7942 0.8446 0.3080 0.4814 0.6203 0.3708 0.3812 0.3668 0.0351 0.4476 0.0766 0.4121 0.8351 0.8259 0.8539 0.3827 0.8195 0.8460 0.7205 0.8472 0.8505 0.5074 0.2052 0.8358 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 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 1.00783 1.00783 998.41174 3599.07465 3963.16268 0.99997 -0.00629 -0.00490 0.00631 0.99997 0.00342 0.00488 -0.00345 0.99998 1 0.08675 0.02407 0.02185 1.80761 0.50145 0.45538 46.81 70.24 182.21 229.19 287.91 347.52 363.77 376.20 398.91 430.93 459.66 487.46 533.17 559.28 624.05 661.30 677.70 722.81 791.71 826.63 932.19 1077.81 1128.92 1154.86 1216.92 1322.85 1330.31 1363.01 1456.77 1463.25 1484.91 1493.15 1504.35 1537.06 1564.68 1593.76 1616.42 1632.65 1685.90 1695.34 1719.17 1790.87 1814.71 1892.08 1947.43 1960.57 1996.87 2057.39 2082.15 2089.52 2120.76 2171.46 2185.15 2241.57 2249.72 2254.63 2267.12 2299.07 2339.12 2348.81 2350.12 2356.36 2359.18 2372.53 2374.61 2379.86 2380.34 2397.67 2639.36 2730.31 4588.15 4597.21 4604.48 4607.75 4613.13 4623.47 4648.60 4667.02 4674.56 4686.72 4690.06 4696.66 4706.70 4710.17 4716.37 4719.92 4729.03 4767.86 4797.02 4902.69 0.312325 0.324944 0.325888 0.273611 -465.718895 -465.706275 -465.705331 -465.757608 1.753379D-04 MUNgauss RevisionA2.1 retrievium 25-Mar-2022 GDB_13 Smiles: CC1CC(CC1(C)C)=CC(C)=C RHF 6-31G(d) (6D,10F) C1 164.156501 |X|Y|Z| 22.058897 44.327075 16.438265 25.236916 5 6 5 |36.858105| |12.425298|36.858105| |7.510104|12.316594|36.858105| |5.737216|7.777254|12.493053|36.858105| |5.997411|7.901537|7.748143|12.534565|36.858105| |7.321726|12.242994|7.796470|7.827650|12.370223|36.858105| |6.393399|7.333963|4.969951|5.021499|7.470158|12.441600|36.858105| |4.888066|7.544345|6.206968|6.143591|7.566769|12.382311|7.649407|36.858105| |4.207149|5.070860|7.356678|14.347794|7.643700|5.180198|3.821197|4.602843|36.858105| |3.493676|4.023142|5.784132|7.441546|4.848300|3.839017|3.000893|3.600607|12.873644|36.858105| |3.556328|4.046660|6.015714|6.035790|4.076638|3.553665|2.799992|3.360714|7.311821|12.614285|36.858105| |2.845364|3.174955|4.141916|5.159835|3.901465|3.140387|2.575440|3.013698|7.887895|14.349674|7.739730|36.858105| |17.542730|8.823625|6.889825|4.969608|4.715012|5.400634|4.728537|4.082827|3.864331|3.402495|3.649057|2.772552|0.500000| |17.571002|8.723704|5.453007|4.518089|5.063134|6.543045|6.945193|4.580978|3.483801|2.939103|2.965228|2.470840|0.302613|0.500000| |17.536312|8.707662|6.791934|6.066613|6.507361|6.650512|6.003997|4.398559|4.539740|3.682428|3.615134|3.014799|0.302383|0.301449|0.500000| |8.953464|17.529108|8.757236|5.724803|5.696675|8.746894|6.293072|7.315773|4.150586|3.505590|3.657518|2.833571|0.215076|0.214153|0.173376|0.500000| |5.607056|8.744576|17.561061|8.840050|6.039158|6.438832|4.306885|6.264143|6.440274|5.623055|6.242554|4.086266|0.150954|0.124248|0.138017|0.225874|0.500000| |7.397467|8.716463|17.592282|8.726224|5.856229|5.676202|4.144730|4.614874|6.456298|5.759678|6.694407|4.125103|0.219011|0.145695|0.192771|0.192787|0.304443|0.500000| |4.503208|5.644801|5.695943|8.741288|17.554967|8.659701|6.393354|7.148529|6.999217|4.558980|3.691961|3.878478|0.103389|0.111959|0.133494|0.126216|0.137727|0.126062|0.500000| |6.263393|6.746041|6.305431|8.875715|17.502757|8.795260|7.174010|5.533502|6.446787|4.375839|3.721432|3.634864|0.134247|0.148723|0.215140|0.137161|0.135034|0.149070|0.303202|0.500000| |7.015748|6.590471|4.648424|4.747825|6.842772|8.718869|17.573573|5.510201|3.691327|2.922937|2.728776|2.523465|0.139943|0.222682|0.200449|0.151400|0.108375|0.113468|0.158396|0.216170|0.500000| |5.966064|6.656764|4.437657|4.170936|5.447380|8.756870|17.528252|6.895960|3.269802|2.678192|2.573302|2.314941|0.128348|0.197157|0.144263|0.181929|0.111416|0.105359|0.133666|0.144018|0.301383|0.500000| |4.734294|5.398489|4.157066|4.474677|6.709721|8.806795|17.535617|7.075627|3.594618|2.830390|2.585136|2.488394|0.104047|0.139038|0.129397|0.133821|0.103737|0.097450|0.184761|0.177713|0.302451|0.301988|0.500000| |4.021897|5.475065|4.800039|5.220465|6.802352|8.764808|7.018319|17.538573|4.227681|3.318726|3.006611|2.879171|0.094517|0.107592|0.105264|0.144820|0.133093|0.105027|0.209445|0.143847|0.142739|0.171174|0.215034|0.500000| |4.650349|6.800151|5.272946|4.768144|5.488824|8.752411|6.939809|17.534505|3.735439|3.091452|3.000188|2.627591|0.110748|0.127064|0.111567|0.215245|0.152922|0.115152|0.142509|0.123190|0.140537|0.205824|0.174034|0.301556|0.500000| |4.464842|6.905323|6.929529|6.807467|6.939445|8.688656|5.509587|17.560963|5.223469|4.141209|3.880372|3.394761|0.108634|0.111632|0.112844|0.188059|0.219356|0.138793|0.184629|0.139363|0.122269|0.140253|0.143094|0.302497|0.301596|0.500000| |3.682663|4.281298|5.431022|9.321970|7.262730|4.725945|3.690879|4.263849|17.657976|8.895873|5.409171|7.506820|0.092676|0.087852|0.112290|0.099144|0.135275|0.134230|0.214143|0.178752|0.099732|0.086656|0.100329|0.115345|0.095968|0.129440|0.500000| |3.990897|4.316921|6.412737|5.957990|4.089016|3.607145|2.875151|3.262269|6.529967|8.837522|17.559792|6.004843|0.117581|0.090388|0.114010|0.106773|0.169793|0.229004|0.099325|0.107429|0.079399|0.073538|0.072449|0.080233|0.081833|0.101253|0.136486|0.500000| |2.985273|3.301358|4.501744|4.528485|3.333380|2.960309|2.416199|2.853177|5.443062|8.888421|17.586544|7.446967|0.085822|0.070988|0.084274|0.085047|0.131271|0.137637|0.086227|0.086170|0.065681|0.062398|0.062751|0.072324|0.072062|0.090325|0.123545|0.301882|0.500000| |3.656356|4.382781|6.705888|6.039711|4.111490|3.773403|2.909865|3.712728|6.539006|8.819854|17.568316|5.973306|0.104414|0.084949|0.099168|0.113750|0.222558|0.195745|0.103193|0.100695|0.077075|0.075285|0.074210|0.090231|0.092886|0.123567|0.135694|0.302381|0.301931|0.500000| |2.540926|2.788751|3.554987|4.110422|3.225635|2.711751|2.269856|2.633266|5.575794|9.055780|7.100976|17.715687|0.070030|0.061945|0.073985|0.070662|0.099469|0.100819|0.088623|0.084512|0.061936|0.057588|0.060893|0.069875|0.065208|0.081971|0.146468|0.154448|0.228273|0.153499|0.500000| |2.689972|2.983862|3.720485|4.815983|3.904956|3.071667|2.565945|2.953027|7.240287|9.055902|5.506409|17.707493|0.071552|0.065827|0.079989|0.073723|0.100454|0.100362|0.112550|0.102183|0.069969|0.063498|0.070165|0.080445|0.070997|0.090821|0.231446|0.128944|0.145628|0.128402|0.289522|0.500000| 465.816621 -2536.786151 948.011752 -69.535442 -1192.493219 726.461999 -466.031220 2.000461 400FFFFFFFFFFFD8 416D288D5FFFFFFA 410448BB642C858D 4080280000000000 BFF0000000000000 40BA480000000000