Version2.6 2023-02-13T15:18:39Z 10.1021/ja902302h Gaussian16 RevisionB.01 DOC1ROB 28-Jan-2023 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) GDB_13 Smiles: CCC1=NNC(C)(C)CC1C=C RHF 6-31G(d) (6D,7F) CCC1=NNC(C)(C)CC1C=C C1[X(C10H18N2)] 84 C1 216 CCC1=NNC(C)(C)CC1C=C C=CC1CC(C)(C)NN=C1CC CCC1=NNC(C)(C)CC1C=C InChIKey=FJYQBLQTVGZXSS-UHFFFAOYSA-N InChI=1S/C10H18N2/c1-5-8-7-10(3,4)12-11-9(8)6-2/h5,8,12H,1,6-7H2,2-4H3 InChI=1/C10H18N2/c1-5-8-7-10(3,4)12-11-9(8)6-2/h5,8,12H,1,6-7H2,2-4H3 CCC1=NNC(C)(C)CC1C=C C01[X(C10H18N2)] 84 C1 216 CCC1=NNC(C)(C)CC1C=C CC[C@@H]1CC(C)(C)NN[C@H]1CC CC[C@@H]1CC(C)(C)NN[C@H]1CC InChIKey=MYNSBNFTESBKDN-BDAKNGLRSA-N InChI=1S/C10H22N2/c1-5-8-7-10(3,4)12-11-9(8)6-2/h8-9,11-12H,5-7H2,1-4H3/t8-,9+/m1/s1 InChI=1/C10H22N2/c1-5-8-7-10(3,4)12-11-9(8)6-2/h8-9,11-12H,5-7H2,1-4H3/t8-,9+/m1/s1 4.976258151070D+02 -2.657393379901D+03 748.3863510228 -498.0027398 1-A 2364.5924 46 170 216 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36.9258 22.1547 6.5956 23.0815 3.8028 0.4681 0.1776 7.1543 0.7084 0.4663 0.5886 0.7277 1.6980 1.2961 0.4088 0.7586 2.8284 2.1852 3.9553 1.5719 3.4457 1.3711 3.0947 2.6759 6.5069 1.0687 6.4865 6.8848 7.4277 3.5214 5.0346 2.5888 7.4253 6.2396 5.1149 7.2402 1.1350 1.8544 2.1629 3.4002 4.3085 5.2816 1.6625 8.3677 2.1484 3.0955 7.9147 2.0146 4.3630 8.7737 1.1600 7.2982 36.2365 7.1300 3.6496 0.9259 0.7719 3.0370 1.1839 13.1279 25.0510 0.6417 23.1050 27.8166 20.4761 1.5510 6.5579 5.3396 2.4761 38.1709 49.0526 17.0381 74.3291 6.5398 131.0577 122.7468 65.8179 176.9118 6.4265 22.5879 142.9507 75.4938 33.3166 72.7539 35.7120 24.4041 125.1157 91.5556 110.9585 0.7257 0.6742 0.7499 0.6003 0.7250 0.7496 0.7463 0.7298 0.7433 0.7489 0.6091 0.1791 0.1541 0.4541 0.7155 0.3454 0.6995 0.3508 0.3983 0.2273 0.7428 0.7017 0.1692 0.1560 0.4728 0.2182 0.6924 0.6916 0.7441 0.7308 0.6541 0.7499 0.6534 0.7349 0.7453 0.6726 0.1875 0.5509 0.7141 0.5145 0.5743 0.5522 0.7486 0.6703 0.7053 0.6071 0.6575 0.4263 0.4563 0.7499 0.5229 0.7454 0.5931 0.7483 0.3492 0.7298 0.6792 0.7445 0.7011 0.7500 0.6344 0.5450 0.7500 0.6790 0.1819 0.2982 0.2495 0.2908 0.1354 0.0509 0.0737 0.7204 0.0361 0.4205 0.6999 0.7304 0.7481 0.7499 0.7176 0.7315 0.7169 0.1459 0.5887 0.2857 0.8410 0.8054 0.8571 0.7502 0.8406 0.8569 0.8547 0.8438 0.8527 0.8564 0.7571 0.3038 0.2671 0.6246 0.8342 0.5135 0.8232 0.5194 0.5697 0.3704 0.8524 0.8247 0.2895 0.2700 0.6421 0.3582 0.8183 0.8177 0.8533 0.8444 0.7909 0.8571 0.7904 0.8472 0.8540 0.8042 0.3157 0.7104 0.8332 0.6794 0.7296 0.7115 0.8562 0.8026 0.8272 0.7555 0.7934 0.5977 0.6267 0.8571 0.6867 0.8541 0.7446 0.8560 0.5177 0.8438 0.8090 0.8535 0.8243 0.8571 0.7763 0.7055 0.8571 0.8088 0.3078 0.4594 0.3993 0.4505 0.2385 0.0970 0.1374 0.8375 0.0696 0.5920 0.8235 0.8442 0.8559 0.8570 0.8356 0.8450 0.8351 0.2546 0.7411 0.4445 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 7 7 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 12.00000 12.00000 12.00000 14.00307 14.00307 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 1543.98951 2394.51024 3429.24117 0.99973 0.02322 0.00146 -0.02321 0.99970 -0.00794 -0.00165 0.00790 0.99997 1 0.05610 0.03617 0.02526 1.16888 0.75370 0.52628 92.58 110.55 137.11 189.47 278.62 340.20 351.77 381.55 405.28 428.66 470.92 490.00 505.60 552.72 640.70 672.42 731.36 790.68 801.82 964.03 1056.90 1092.88 1150.99 1186.54 1261.31 1280.49 1448.18 1470.06 1471.77 1498.25 1529.61 1549.38 1590.92 1607.39 1638.12 1656.59 1697.17 1720.29 1767.21 1821.65 1858.00 1890.48 1932.86 2000.66 2029.43 2038.18 2053.83 2080.30 2131.73 2191.42 2206.17 2239.40 2256.89 2262.95 2297.03 2338.84 2339.98 2350.62 2352.08 2357.78 2360.42 2369.16 2384.67 2411.54 2695.62 2791.57 4580.61 4592.49 4602.22 4611.73 4622.91 4629.78 4631.36 4681.22 4686.67 4696.34 4710.11 4729.04 4731.39 4744.21 4771.35 4793.16 4900.03 5470.08 0.288557 0.300896 0.301840 0.250568 -497.714183 -497.701844 -497.700900 -497.752172 1.719671D-04 MUNgauss RevisionA2.1 retrievium 13-Feb-2023 GDB_13 Smiles: CCC1=NNC(C)(C)CC1C=C RHF 6-31G(d) (6D,10F) C1 166.146999 |X|Y|Z| 36.369346 28.525880 15.103898 25.023873 6 6 7 4 2 |36.858105| |12.490648|36.858105| |7.434534|12.581646|36.858105| |6.868673|7.989595|15.160153|53.358707| |4.600473|5.180952|8.314583|18.832998|53.358707| |3.755161|4.449923|6.831843|10.646426|17.758574|36.858105| |3.612857|4.161263|5.760083|8.451730|10.409408|12.381840|36.858105| |2.953403|3.326109|4.516667|7.007385|10.775401|12.462087|7.599319|36.858105| |3.749594|4.861624|7.554927|9.199313|10.899774|12.454056|7.496103|7.592729|36.858105| |4.823075|7.349643|12.483066|10.515015|9.163128|7.496597|6.158581|4.907683|12.398236|36.858105| |4.228720|6.299388|7.552112|7.229847|6.424689|4.964849|4.183134|3.840186|7.624887|12.610123|36.858105| |3.620344|5.080534|5.306304|5.450506|4.928946|3.886458|3.539379|3.167358|5.424318|7.582032|14.450997|36.858105| |17.542786|8.849430|5.465329|6.744209|4.969680|3.121773|3.053220|2.538085|3.176958|4.022821|3.751930|3.378146|0.500000| |17.594597|8.793724|6.710584|9.544269|6.500479|3.701121|3.410801|2.987196|3.635300|4.420105|3.959118|3.325324|0.300818|0.500000| |17.577827|8.786549|6.718464|9.302785|6.399940|3.852591|3.902581|3.017036|3.647039|4.509594|3.758251|3.264861|0.300819|0.302757|0.500000| |8.859714|17.523234|8.949937|8.470600|6.085313|3.922128|3.546096|3.063204|4.510549|6.623925|6.945637|5.634537|0.214597|0.210446|0.173043|0.500000| |8.842691|17.492153|8.977188|8.301351|6.003848|4.103142|4.102400|3.095845|4.536785|6.945860|6.025420|5.368214|0.214275|0.172929|0.209940|0.306294|0.500000| |4.280174|4.439982|6.233460|13.485977|25.969934|9.248904|7.005409|7.213602|5.796526|5.069428|3.799364|3.061009|0.095617|0.125343|0.126827|0.106427|0.107301|0.500000| |3.356711|3.636795|4.737039|7.431627|9.306972|8.781090|17.536038|7.038791|5.472620|4.672717|3.427500|2.959141|0.079416|0.089556|0.103190|0.086646|0.098646|0.202842|0.500000| |3.097052|3.593559|4.688350|6.431952|7.566417|8.749816|17.539431|6.824144|6.840585|5.487288|3.970323|3.502988|0.074891|0.080942|0.091329|0.087773|0.101356|0.142025|0.301506|0.500000| |4.212804|4.941801|6.736184|9.249216|9.439121|8.702772|17.584510|5.498098|6.718793|6.790125|4.439240|3.791632|0.097745|0.105858|0.129810|0.111547|0.140334|0.174549|0.302401|0.301238|0.500000| |2.861384|3.214444|4.294523|6.625013|9.837115|8.805878|5.508179|17.579807|6.981596|4.622300|3.847235|3.137099|0.068682|0.082127|0.079362|0.084560|0.081605|0.178836|0.142509|0.139928|0.122694|0.500000| |2.632464|2.986041|3.902196|5.689050|7.710784|8.795349|6.934478|17.547047|6.830910|4.484863|3.630086|3.104116|0.064042|0.072833|0.074630|0.077194|0.079345|0.145043|0.174894|0.204295|0.140364|0.300134|0.500000| |2.826732|3.056357|3.994553|6.451823|9.677144|8.782892|6.921661|17.527472|5.503294|4.060117|3.238272|2.734173|0.067693|0.080025|0.081849|0.077500|0.079141|0.212521|0.211514|0.167780|0.141828|0.301261|0.301798|0.500000| |3.189224|4.034882|5.549847|6.760871|7.755520|8.783546|6.867441|6.800917|17.551785|8.818715|6.639879|5.370098|0.077401|0.084906|0.087064|0.105755|0.110066|0.127092|0.140661|0.205422|0.167519|0.169187|0.200145|0.139091|0.500000| |3.514226|4.435265|6.459440|8.260935|9.941436|8.953232|5.508026|7.198839|17.550368|8.851115|7.362756|5.141720|0.083595|0.098085|0.092661|0.120689|0.111167|0.149885|0.123809|0.141446|0.138129|0.219485|0.175172|0.145147|0.302794|0.500000| |4.536123|6.662813|9.017524|8.447212|7.460425|6.441261|6.438515|4.385468|8.833409|17.506011|9.028744|7.333360|0.108231|0.110629|0.122698|0.159780|0.204319|0.123471|0.132856|0.168030|0.216466|0.110381|0.116444|0.103889|0.222511|0.174986|0.500000| |4.073015|5.699077|6.700641|6.994666|6.329725|4.617377|3.719198|3.752949|6.695265|8.646561|17.645100|9.190818|0.100662|0.111336|0.098584|0.186585|0.140638|0.104310|0.087404|0.096878|0.106358|0.109344|0.096745|0.088254|0.156930|0.210876|0.173091|0.500000| |3.204152|4.245850|4.261685|4.615675|4.231413|3.268939|2.970195|2.783152|4.346428|5.454408|9.101523|17.713395|0.085171|0.083407|0.079789|0.135671|0.121897|0.074457|0.070860|0.081992|0.086902|0.078017|0.076101|0.067564|0.120479|0.120818|0.144156|0.219527|0.500000| |3.466401|4.758216|4.883034|5.093353|4.627380|3.743036|3.619826|3.040708|5.001794|6.862850|9.083562|17.688461|0.090759|0.086400|0.089309|0.137452|0.150321|0.081218|0.083657|0.101939|0.110109|0.081483|0.084209|0.073709|0.144394|0.124299|0.219505|0.173711|0.289143|0.500000| 497.625998 -2657.394125 985.046909 -71.667930 -1246.389148 748.386405 -498.002744 2.000757 3CE8000000000004 41818800EFFFFFFE 4118642DD37A6F4B 4080800000000000 C00FFFFFFFFFFFFF 40EA7D1FFFFFFFFF