Version2.5 2022-07-02T14:51:59Z 10.1021/ja902302h Gaussian16 RevisionB.01 RPOIRIER 25-Jun-2022 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) GDB_13 Smiles: CC1(C)CC2NC3CCCC23N1 RHF 6-31G(d) (6D,7F) CC1(C)CC2NC3CCCC23N1 C1[X(C10H18N2)] 84 C1 216 CC1(C)CC2NC3CCCC23N1 CC1(C)CC2C3(N1)CCCC3N2 CC1(C)CC2NC3CCCC23N1 InChIKey=PAROJPOCKYYFSR-UHFFFAOYSA-N InChI=1S/C10H18N2/c1-9(2)6-8-10(12-9)5-3-4-7(10)11-8/h7-8,11-12H,3-6H2,1-2H3 InChI=1/C10H18N2/c1-9(2)6-8-10(12-9)5-3-4-7(10)11-8/h7-8,11-12H,3-6H2,1-2H3 CC1(C)CC2NC3CCCC23N1 C01[X(C10H18N2)] 84 C1 216 CC1(C)CC2NC3CCCC23N1 CC1(C)C[C@H]2[C@]3(N1)CCC[C@@H]3N2 CC1(C)C[C@@H]2N[C@H]3CCC[C@@]23N1 InChIKey=PAROJPOCKYYFSR-NRPADANISA-N InChI=1S/C10H18N2/c1-9(2)6-8-10(12-9)5-3-4-7(10)11-8/h7-8,11-12H,3-6H2,1-2H3/t7-,8-,10-/m0/s1 InChI=1/C10H18N2/c1-9(2)6-8-10(12-9)5-3-4-7(10)11-8/h7-8,11-12H,3-6H2,1-2H3/t7-,8-,10-/m0/s1 4.977495249966D+02 -2.741710275852D+03 790.1568005667 -498.0163807 1-A 2014.3065 46 170 216 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75.9357 92.9184 38.3322 0.4036 0.8127 0.1986 0.1571 0.0208 0.0882 0.0359 0.1350 1.2887 0.6244 1.4458 0.4975 2.9986 1.6532 1.9968 1.7017 1.6392 4.4990 1.1437 5.4356 8.1498 3.6999 9.4406 4.8564 2.5419 5.3518 3.6209 4.2612 4.5318 3.4928 5.9081 2.8148 9.6090 2.0175 6.6584 2.7093 6.1636 10.3762 6.2934 3.0040 4.2998 0.9909 3.1039 9.9037 2.0468 6.9353 3.8241 1.2116 2.9590 1.8808 4.0916 0.4032 0.6346 1.6591 0.8625 2.1917 4.2917 1.7841 1.7154 7.8351 7.5617 20.3317 3.8683 17.0732 6.5351 29.9783 2.2279 0.6587 29.1274 33.7233 50.8630 99.3742 113.0923 104.6589 123.9330 49.7039 111.2587 37.2786 75.1900 151.7696 16.7034 57.1123 126.9145 42.8046 55.9475 72.4099 0.7422 0.7485 0.7431 0.7179 0.4374 0.7126 0.5475 0.6484 0.1566 0.2887 0.2003 0.4843 0.0752 0.7012 0.6982 0.2964 0.1248 0.3183 0.0173 0.5207 0.0292 0.3844 0.3817 0.1118 0.2435 0.1805 0.5579 0.7442 0.7464 0.7090 0.6431 0.6144 0.7061 0.6108 0.6988 0.7072 0.6127 0.3587 0.6856 0.5933 0.6689 0.7367 0.7248 0.6929 0.7498 0.6144 0.6401 0.7492 0.7442 0.5347 0.1663 0.7493 0.7353 0.7500 0.5590 0.6554 0.7073 0.7459 0.7269 0.7500 0.7358 0.7487 0.6459 0.7401 0.4663 0.6812 0.0700 0.3653 0.5131 0.0730 0.0661 0.1912 0.0649 0.2031 0.7053 0.6190 0.7175 0.2679 0.2536 0.5903 0.6968 0.5942 0.2363 0.2938 0.8520 0.8561 0.8526 0.8358 0.6086 0.8322 0.7076 0.7867 0.2707 0.4481 0.3338 0.6525 0.1399 0.8243 0.8223 0.4572 0.2219 0.4829 0.0341 0.6848 0.0567 0.5554 0.5525 0.2010 0.3916 0.3058 0.7162 0.8533 0.8548 0.8297 0.7828 0.7611 0.8278 0.7584 0.8227 0.8285 0.7599 0.5280 0.8135 0.7448 0.8016 0.8484 0.8404 0.8186 0.8570 0.7611 0.7806 0.8566 0.8533 0.6968 0.2852 0.8567 0.8475 0.8571 0.7171 0.7918 0.8285 0.8544 0.8419 0.8571 0.8478 0.8563 0.7849 0.8507 0.6360 0.8104 0.1308 0.5352 0.6782 0.1360 0.1240 0.3210 0.1219 0.3377 0.8272 0.7646 0.8355 0.4225 0.4046 0.7423 0.8213 0.7454 0.3822 0.4541 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 6 7 6 6 6 6 6 7 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 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 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 995.52486 2462.47759 2703.44288 0.99998 0.00633 0.00084 -0.00637 0.99814 0.06056 -0.00045 -0.06056 0.99816 1 0.08700 0.03517 0.03204 1.81285 0.73290 0.66757 127.18 168.45 263.19 271.62 375.76 402.90 484.73 495.26 517.16 541.34 638.93 692.33 714.05 765.27 836.17 895.69 1027.31 1087.11 1153.60 1202.32 1227.87 1302.16 1332.84 1348.29 1389.06 1405.64 1423.69 1467.94 1479.38 1513.69 1551.00 1587.07 1606.21 1624.62 1653.94 1683.53 1734.98 1763.46 1777.46 1834.07 1876.84 1886.13 1935.36 1954.70 1974.92 2013.90 2037.25 2068.09 2099.51 2112.63 2128.66 2136.09 2149.05 2175.89 2231.38 2235.97 2259.92 2332.84 2345.76 2351.72 2353.22 2355.26 2370.57 2373.26 2384.88 2388.49 4597.88 4607.42 4610.74 4619.22 4621.11 4635.54 4653.88 4667.39 4669.57 4676.55 4688.63 4690.48 4701.77 4709.46 4715.47 4749.23 5417.43 5435.24 0.293510 0.303677 0.304621 0.258449 -497.722870 -497.712704 -497.711760 -497.757932 1.548616D-04 MUNgauss RevisionA2.1 retrievium 02-Jul-2022 GDB_13 Smiles: CC1(C)CC2NC3CCCC23N1 RHF 6-31G(d) (6D,10F) C1 166.146999 |X|Y|Z| 35.845304 20.728077 17.313673 23.431144 10 6 7 8 2 |36.858105| |12.448574|36.858105| |7.664756|12.412054|36.858105| |7.456572|12.251883|7.456449|36.858105| |5.104319|7.713210|5.677479|12.459252|36.858105| |4.007979|5.805141|5.348208|7.367829|12.945205|53.358707| |4.081942|5.960596|5.588676|6.004281|8.954165|17.592934|36.858105| |3.184164|4.144311|3.901203|4.196514|5.875214|10.163001|12.401227|36.858105| |3.271121|4.065674|3.607410|3.931309|5.226932|7.304942|7.887245|12.399996|36.858105| |4.030397|5.078656|4.028449|5.044431|7.062187|8.050955|7.724724|7.866936|12.391789|36.858105| |5.240148|7.961789|5.820060|7.793661|12.251260|12.083968|12.307499|7.692178|7.850603|12.401667|36.858105| |7.770562|12.921986|7.704975|7.912276|7.809521|8.120330|7.461205|5.222572|5.606343|7.574705|13.126351|53.358707| |17.547129|8.792300|7.002846|5.442558|4.212657|4.787355|3.757908|3.019073|3.156918|3.747303|4.641664|9.553428|0.500000| |17.528680|8.766263|5.524668|6.839363|4.992174|5.122398|3.798510|3.075793|3.260347|4.177570|5.101222|9.573544|0.300635|0.500000| |17.556595|8.784439|6.978945|6.732508|4.484764|4.979735|3.562230|2.818725|2.820418|3.367219|4.272815|7.623251|0.301286|0.301644|0.500000| |7.073897|8.787492|17.532608|6.670610|4.821710|6.204111|4.419106|3.270416|3.021866|3.357382|4.553956|7.595252|0.175516|0.142791|0.213016|0.500000| |5.520220|8.705914|17.599204|6.873123|6.032057|8.897114|6.839317|4.486948|3.871358|4.133296|6.070779|9.314939|0.141468|0.122635|0.142288|0.302547|0.500000| |6.940753|8.809449|17.570698|5.454679|4.554516|5.950280|4.916756|3.658319|3.497895|3.783513|5.097234|9.621811|0.209038|0.141414|0.170190|0.300293|0.302192|0.500000| |6.107563|8.610993|7.246498|17.537003|8.685998|9.316535|5.210105|3.745574|3.377031|4.039332|5.745114|7.828108|0.130448|0.149986|0.173894|0.205762|0.195146|0.143322|0.500000| |7.423441|8.761396|5.581454|17.531006|8.910649|7.533017|4.702870|3.607130|3.539891|4.650440|6.262552|8.822797|0.146238|0.220100|0.191830|0.147592|0.139182|0.124029|0.303147|0.500000| |4.340335|5.689107|4.350104|8.757616|17.565972|12.179283|6.496574|5.158827|4.795220|6.580961|8.380052|7.942053|0.100667|0.124884|0.108823|0.108246|0.125324|0.101374|0.190887|0.228964|0.500000| |3.928241|5.624947|5.770181|7.058621|9.045110|25.924149|9.021496|5.773051|4.311981|4.593906|6.554683|7.103689|0.095924|0.099484|0.103208|0.141885|0.209946|0.126752|0.210626|0.144728|0.187785|0.500000| |4.117748|6.004499|6.521275|5.408552|6.615987|11.959399|17.594348|8.721667|6.287153|5.840070|8.546258|9.701817|0.108821|0.102202|0.100571|0.137257|0.243612|0.165079|0.136826|0.117314|0.138048|0.222932|0.500000| |2.848006|3.606197|3.594688|3.548092|4.563003|7.939879|8.643227|17.552726|8.675423|5.628870|5.623931|5.942783|0.076585|0.075481|0.071061|0.084778|0.116292|0.096254|0.090994|0.085359|0.112400|0.139149|0.220993|0.500000| |2.905291|3.693104|3.437610|3.987941|5.736313|10.159593|8.863380|17.560778|8.785383|6.776589|6.383170|5.971773|0.075391|0.079181|0.072800|0.082770|0.108709|0.087979|0.100790|0.097383|0.151583|0.158172|0.177438|0.301872|0.500000| |3.298151|4.021904|3.676370|3.644251|4.483363|6.230378|6.795336|8.805043|17.525120|8.829028|6.762229|7.716162|0.091400|0.089962|0.078354|0.084592|0.108211|0.103195|0.087712|0.091038|0.111372|0.107697|0.173222|0.216610|0.173510|0.500000| |2.806787|3.340128|2.995796|3.307705|4.263767|5.941025|5.632511|8.653002|17.555469|8.658083|5.621096|5.891712|0.075545|0.078910|0.068434|0.071764|0.088397|0.081093|0.080610|0.085299|0.115205|0.100389|0.130911|0.197212|0.215103|0.302226|0.500000| |4.151696|4.848675|3.783893|4.535324|5.562887|6.216907|5.659649|5.633405|8.673475|17.546344|8.674654|9.994720|0.110044|0.123758|0.094479|0.088490|0.103362|0.101896|0.101120|0.121676|0.147015|0.104892|0.132565|0.124815|0.137231|0.217955|0.196973|0.500000| |3.614037|4.401106|3.519135|4.792413|6.949881|7.756418|6.334845|6.746107|8.805361|17.540315|8.796949|7.828675|0.091518|0.106503|0.086469|0.084464|0.100564|0.090202|0.108592|0.128238|0.210243|0.122277|0.133084|0.136941|0.189536|0.174198|0.216810|0.302624|0.500000| |7.887942|9.339452|5.849764|6.569679|6.358193|6.505205|5.646908|4.483308|5.204940|7.456219|9.444246|25.917370|0.204285|0.229113|0.152404|0.129126|0.141929|0.157230|0.135380|0.171362|0.147635|0.116807|0.146874|0.105331|0.108016|0.147257|0.116605|0.237202|0.160640|0.500000| 497.749610 -2741.710525 1027.580888 -71.793213 -1288.173240 790.156857 -498.016382 2.000536 4062000000000004 418225211FFFFFFE 41193EC9E9BD37A4 410A5D6800000002 4018000000000001 418BFE2238000000