Version2.5 2022-11-22T22:15:14Z 10.1021/ja902302h Gaussian16 RevisionB.01 DOC1ROB 07-Nov-2022 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) GDB_13 Smiles: CC1C=CN=CNC(C)(C)C1C RHF 6-31G(d) (6D,7F) CC1C=CN=CNC(C)(C)C1C C1[X(C10H18N2)] 84 C1 216 CC1C=CN=CNC(C)(C)C1C CC1C=CN=CNC(C1C)(C)C CC1C=CN=CNC(C)(C)C1C InChIKey=BOQXUTUHSVUVGK-UHFFFAOYSA-N InChI=1S/C10H18N2/c1-8-5-6-11-7-12-10(3,4)9(8)2/h5-9H,1-4H3,(H,11,12) InChI=1/C10H18N2/c1-8-5-6-11-7-12-10(3,4)9(8)2/h5-9H,1-4H3,(H,11,12)/f/h12H CC1C=CN=CNC(C)(C)C1C C01[X(C10H18N2)] 84 C1 216 CC1C=CN=CNC(C)(C)C1C C[C@H]1CCNCNC([C@H]1C)(C)C C[C@H]1CCNCNC(C)(C)[C@H]1C InChIKey=VEPDTBVQRWEEQG-IUCAKERBSA-N InChI=1S/C10H22N2/c1-8-5-6-11-7-12-10(3,4)9(8)2/h8-9,11-12H,5-7H2,1-4H3/t8-,9-/m0/s1 InChI=1/C10H22N2/c1-8-5-6-11-7-12-10(3,4)9(8)2/h8-9,11-12H,5-7H2,1-4H3/t8-,9-/m0/s1 4.976061523324D+02 -2.712130244040D+03 775.8081267250 -497.9979539 1-A 1952.9481 46 170 216 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39.1691 32.9230 20.3225 19.5295 61.1089 1.8790 1.1218 0.1185 2.1524 1.5606 1.6067 0.3256 0.6434 1.4087 0.5607 1.3432 0.8539 2.3245 0.7155 1.4206 1.0252 1.7519 2.3456 3.2097 12.3612 1.9429 5.2660 5.8051 1.6997 4.3828 3.1021 8.2873 2.9580 5.7661 6.1231 9.5830 7.4859 3.9324 3.5924 3.6826 1.8854 5.1137 2.8680 5.2175 2.0866 1.3439 4.0437 2.6517 6.7363 3.8246 3.6221 26.4573 5.1006 2.6678 2.0076 1.0067 1.5517 1.2356 1.4284 1.1248 8.6109 26.7195 20.4698 9.1783 11.4085 10.0978 8.7350 12.9045 5.8322 3.8464 59.4211 82.8452 18.1200 6.1238 66.4969 138.2730 67.4485 160.7676 8.6448 57.7471 109.9801 26.1282 106.4541 90.2761 47.9677 44.5328 81.7000 21.7901 195.0654 83.4134 0.7396 0.6119 0.5930 0.6550 0.7442 0.7494 0.6771 0.7060 0.7210 0.6161 0.4656 0.5123 0.5119 0.7234 0.2398 0.4365 0.4898 0.1692 0.1874 0.2569 0.0763 0.0983 0.6817 0.7031 0.7349 0.6078 0.4710 0.7366 0.7493 0.7459 0.6717 0.4735 0.5223 0.6066 0.6845 0.4620 0.5971 0.4654 0.5691 0.1905 0.6196 0.6093 0.6647 0.7288 0.6799 0.6391 0.7167 0.5558 0.7410 0.7500 0.7483 0.7079 0.7360 0.5760 0.5907 0.6771 0.7406 0.7214 0.7213 0.7448 0.6574 0.7476 0.7292 0.7304 0.2329 0.2122 0.7174 0.0598 0.0497 0.0637 0.3243 0.0149 0.7459 0.7470 0.6697 0.7242 0.3137 0.7343 0.5602 0.6479 0.5046 0.7484 0.2282 0.2877 0.8503 0.7592 0.7445 0.7915 0.8533 0.8567 0.8074 0.8277 0.8379 0.7625 0.6354 0.6775 0.6772 0.8395 0.3868 0.6077 0.6575 0.2894 0.3156 0.4088 0.1419 0.1791 0.8107 0.8257 0.8472 0.7561 0.6404 0.8483 0.8567 0.8545 0.8036 0.6426 0.6862 0.7551 0.8127 0.6320 0.7477 0.6352 0.7254 0.3200 0.7652 0.7573 0.7986 0.8431 0.8094 0.7798 0.8349 0.7145 0.8513 0.8571 0.8560 0.8289 0.8479 0.7310 0.7427 0.8075 0.8510 0.8381 0.8381 0.8538 0.7933 0.8556 0.8434 0.8442 0.3777 0.3501 0.8355 0.1128 0.0946 0.1198 0.4898 0.0294 0.8545 0.8552 0.8022 0.8400 0.4776 0.8468 0.7181 0.7864 0.6708 0.8561 0.3716 0.4468 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 6 6 6 6 7 6 7 6 6 6 6 6 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 14.00307 12.00000 14.00307 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 1590.63638 1858.35368 2535.70511 0.99855 0.05384 0.00257 -0.05386 0.99851 0.00844 -0.00212 -0.00857 0.99996 1 0.05445 0.04661 0.03416 1.13460 0.97115 0.71173 92.08 190.85 279.59 310.03 331.78 361.03 370.86 406.85 438.59 473.88 480.40 497.98 555.59 571.05 608.82 677.15 723.74 791.77 860.77 933.29 1060.51 1096.98 1193.43 1248.09 1280.54 1337.48 1386.73 1437.55 1458.08 1516.59 1527.19 1565.61 1578.87 1594.70 1617.52 1620.77 1703.33 1707.34 1752.02 1781.30 1840.25 1887.75 1926.75 1988.34 2058.64 2079.45 2154.98 2158.28 2202.24 2243.42 2249.09 2262.91 2268.50 2276.61 2302.12 2340.14 2352.50 2356.15 2367.53 2374.14 2381.32 2386.54 2392.41 2412.38 2699.53 2792.37 4590.05 4604.03 4610.96 4617.66 4638.59 4653.68 4684.28 4693.33 4701.09 4706.40 4718.46 4725.94 4736.38 4758.51 4765.49 4792.06 4827.14 5400.29 0.290396 0.302051 0.302995 0.254134 -497.707558 -497.695903 -497.694959 -497.743820 1.638806D-04 MUNgauss RevisionA2.1 retrievium 22-Nov-2022 GDB_13 Smiles: CC1C=CN=CNC(C)(C)C1C RHF 6-31G(d) (6D,10F) C1 166.146999 |X|Y|Z| 29.873963 26.687546 18.661718 24.595239 8 6 7 6 2 |36.858105| |12.370237|36.858105| |7.678858|12.568488|36.858105| |5.080476|7.265325|14.380059|36.858105| |4.061407|5.666996|7.590778|13.567475|53.358707| |3.859012|5.515290|6.162902|8.103382|20.735713|36.858105| |4.305154|6.560108|6.174218|6.551856|10.872940|13.553128|53.358707| |4.910135|7.353631|5.595785|5.238229|7.864594|7.685870|17.513418|36.858105| |4.499665|5.994040|4.464099|4.014350|5.635779|5.107789|10.803207|12.398346|36.858105| |3.748793|4.837425|4.086038|4.086330|6.559444|6.324397|10.415151|12.369433|7.679390|36.858105| |7.505514|12.308941|7.261078|5.888916|7.709858|6.145645|10.289006|12.211030|7.537758|7.439946|36.858105| |5.958771|7.413085|6.172447|5.642803|7.787127|5.661732|7.640191|7.247330|4.891195|6.509387|12.371169|36.858105| |17.548619|8.765395|7.077316|4.757519|5.036497|3.462399|5.186827|4.071306|3.888179|3.175408|5.468997|4.550963|0.500000| |17.547502|8.742993|5.543582|4.072539|4.736606|3.448442|5.392880|4.773140|4.713910|3.734877|6.949989|5.364067|0.302177|0.500000| |17.560648|8.686460|6.861789|4.897098|5.391648|3.649878|5.235440|4.357125|3.827887|3.548462|6.656940|6.429652|0.302597|0.301250|0.500000| |9.020164|17.555047|9.119480|6.124124|6.827741|5.185526|9.279976|7.248089|6.990450|4.604882|8.892111|5.480358|0.218245|0.214566|0.174133|0.500000| |7.506242|8.782486|17.660793|9.485372|7.676552|4.655760|6.339452|4.317673|3.722678|3.335318|5.412173|4.844649|0.227434|0.147795|0.190265|0.203460|0.500000| |4.293038|5.411397|9.321493|17.700553|12.712824|6.032076|6.705410|4.050027|3.297395|3.346190|4.454960|4.441925|0.117647|0.097153|0.117985|0.133323|0.238054|0.500000| |3.200656|4.248524|4.589160|5.775232|13.085804|17.593478|12.231034|6.189930|4.440675|6.109529|4.863455|4.763662|0.080614|0.081552|0.085572|0.112780|0.102952|0.133478|0.500000| |3.592388|5.008240|4.741640|5.052787|8.343063|9.690520|25.887207|9.405812|7.658575|7.080145|5.656053|4.458079|0.090592|0.094629|0.089742|0.150750|0.106330|0.113944|0.234688|0.500000| |3.606958|4.606328|3.772082|3.568277|5.189443|4.824309|9.865740|8.775359|17.528350|7.028774|5.469929|4.021108|0.089784|0.103485|0.087722|0.146792|0.089312|0.083551|0.123205|0.232510|0.500000| |4.374407|5.269476|3.879038|3.451261|4.785237|4.143795|7.710687|8.775589|17.562592|7.035396|6.853818|4.719102|0.103607|0.135273|0.105031|0.161170|0.092590|0.080503|0.103385|0.151396|0.302368|0.500000| |4.972349|6.649902|4.828288|4.144055|5.480122|4.729415|9.728181|8.718486|17.608171|5.524818|6.856054|4.435607|0.123223|0.144447|0.111756|0.252428|0.114125|0.095223|0.111304|0.186806|0.302512|0.300691|0.500000| |3.544934|4.509020|4.076815|4.287044|7.304727|6.910224|9.340077|8.683993|5.522359|17.589646|6.638226|7.080320|0.083919|0.095347|0.096586|0.114357|0.092263|0.098015|0.197489|0.170998|0.143136|0.141672|0.122401|0.500000| |3.693665|4.452064|3.642400|3.516957|5.347336|4.738366|7.550200|8.736749|6.913542|17.549126|6.850895|6.249901|0.086043|0.106227|0.098274|0.116945|0.085004|0.081840|0.126877|0.144240|0.170549|0.208796|0.140858|0.301931|0.500000| |3.189446|4.015280|3.522214|3.592510|5.814172|5.714516|9.470094|8.787014|7.142974|17.529011|5.440065|4.772728|0.077507|0.088752|0.083263|0.111289|0.081872|0.084001|0.165695|0.209681|0.216964|0.177794|0.143824|0.301875|0.301946|0.500000| |7.489922|9.017970|5.484102|4.470718|5.827427|4.628718|7.722459|9.066850|7.600993|6.640075|17.523063|9.063328|0.148989|0.230254|0.181931|0.210415|0.125444|0.100256|0.108742|0.130211|0.149304|0.227778|0.190476|0.156418|0.196726|0.139871|0.500000| |4.988220|6.419287|6.434025|6.755477|10.226808|6.868186|7.999919|6.515078|4.348531|6.056404|8.638604|17.638245|0.113165|0.120883|0.148841|0.137022|0.137467|0.145296|0.159123|0.128331|0.103978|0.111948|0.110813|0.202906|0.149190|0.128874|0.174327|0.500000| |6.777651|7.025264|6.001797|5.188651|6.564267|4.502937|6.055435|5.371725|4.093836|4.801863|8.808459|17.579734|0.140388|0.164440|0.235641|0.141392|0.140260|0.119140|0.107110|0.101513|0.094640|0.112574|0.108097|0.140934|0.133724|0.104948|0.214204|0.303374|0.500000| |4.727990|5.449462|4.590681|4.361067|6.331648|4.851321|6.623059|6.524188|4.642012|7.138941|8.750381|17.576420|0.104225|0.127215|0.140325|0.123201|0.105612|0.100134|0.121921|0.113755|0.108876|0.130867|0.112266|0.223263|0.212011|0.141747|0.222593|0.302043|0.304230|0.500000| 497.605538 -2712.128353 1012.400738 -71.684062 -1273.806139 775.808183 -497.997956 2.000789 3BF79CA100000000 41814D6907FFFFFC 411812A8642C858B 40AC17FFFFFFFFFF BBD79CA100000000 413C239BFFFFFFFE