Version2.5 2022-07-28T05:09:38Z 10.1021/ja902302h Gaussian16 RevisionB.01 RPOIRIER 20-Jul-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)CCC2C3CC1(N)C2N3 RHF 6-31G(d) (6D,7F) CC1(C)CCC2C3CC1(N)C2N3 C1[X(C10H18N2)] 84 C1 216 CC1(C)CCC2C3CC1(N)C2N3 CC1(C)CCC2C3C1(N)CC2N3 CC1(C)CCC2C3CC1(N)C2N3 InChIKey=NPJMVYYWCYHTIW-UHFFFAOYSA-N InChI=1S/C10H18N2/c1-9(2)4-3-6-7-5-10(9,11)8(6)12-7/h6-8,12H,3-5,11H2,1-2H3 InChI=1/C10H18N2/c1-9(2)4-3-6-7-5-10(9,11)8(6)12-7/h6-8,12H,3-5,11H2,1-2H3 CC1(C)CCC2C3CC1(N)C2N3 C01[X(C10H18N2)] 84 C1 216 CC1(C)CCC2C3CC1(N)C2N3 CC1(C)CC[C@H]2[C@H]3[C@]1(N)C[C@@H]2N3 CC1(C)CC[C@@H]2[C@@H]3C[C@@]1(N)[C@H]2N3 InChIKey=NPJMVYYWCYHTIW-CHIQAWFVSA-N InChI=1S/C10H18N2/c1-9(2)4-3-6-7-5-10(9,11)8(6)12-7/h6-8,12H,3-5,11H2,1-2H3/t6-,7+,8+,10-/m1/s1 InChI=1/C10H18N2/c1-9(2)4-3-6-7-5-10(9,11)8(6)12-7/h6-8,12H,3-5,11H2,1-2H3/t6-,7+,8+,10-/m1/s1 4.977287116294D+02 -2.786715385593D+03 812.7782004068 -497.9945415 1-A 1741.0329 46 170 216 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48.4228 58.9401 39.5808 9.0369 0.3892 0.3839 0.0665 0.1375 0.0436 0.7283 0.1180 1.2198 0.5172 0.2250 1.0148 1.1024 0.7809 2.3931 0.9648 1.6223 2.2292 5.0782 11.7287 1.5569 11.1775 1.7671 1.8936 4.1987 0.9436 2.9563 4.5576 7.0087 2.1643 6.4714 8.4513 2.7965 4.3966 4.1355 3.3501 12.4309 9.3677 3.3304 5.0290 4.2216 4.1859 4.6257 8.8572 5.3157 3.2031 1.8361 5.3854 0.9146 2.1074 0.4450 3.5249 4.7415 4.0229 1.4833 2.9312 1.3329 2.8318 0.6637 1.0748 1.3592 4.5205 27.6038 9.5026 4.1269 11.8490 5.6101 12.2687 4.5675 12.9657 39.2985 138.0387 58.9131 35.5630 156.8577 46.2108 53.0544 70.7139 70.7091 95.6697 28.3268 68.6939 205.4897 60.4497 75.4630 87.0802 52.7695 0.7478 0.7218 0.3309 0.4588 0.6947 0.7129 0.6078 0.5422 0.5158 0.0920 0.1690 0.5864 0.5783 0.7199 0.7168 0.1456 0.0712 0.6254 0.0361 0.7497 0.2317 0.7500 0.6711 0.6860 0.7500 0.2753 0.4880 0.6563 0.7313 0.6923 0.3602 0.7289 0.4618 0.7229 0.3902 0.5410 0.6274 0.6214 0.2880 0.7499 0.7378 0.7491 0.7086 0.7498 0.6036 0.6023 0.7472 0.7096 0.6891 0.6605 0.7228 0.7466 0.7100 0.6134 0.6829 0.6819 0.7481 0.6257 0.7335 0.7490 0.7492 0.6110 0.7422 0.6537 0.7158 0.6019 0.6635 0.0992 0.0361 0.2801 0.7132 0.1985 0.7041 0.3712 0.7409 0.5918 0.7487 0.6536 0.6965 0.1027 0.3543 0.3271 0.1132 0.7279 0.8557 0.8384 0.4973 0.6290 0.8199 0.8324 0.7561 0.7032 0.6806 0.1685 0.2891 0.7393 0.7328 0.8371 0.8350 0.2542 0.1330 0.7695 0.0698 0.8569 0.3762 0.8571 0.8032 0.8138 0.8571 0.4318 0.6559 0.7925 0.8448 0.8181 0.5296 0.8432 0.6318 0.8391 0.5614 0.7021 0.7711 0.7665 0.4472 0.8571 0.8491 0.8566 0.8295 0.8570 0.7528 0.7518 0.8553 0.8301 0.8160 0.7956 0.8391 0.8549 0.8304 0.7604 0.8116 0.8109 0.8559 0.7698 0.8463 0.8565 0.8566 0.7585 0.8520 0.7906 0.8343 0.7515 0.7977 0.1805 0.0696 0.4376 0.8326 0.3313 0.8264 0.5415 0.8512 0.7436 0.8563 0.7905 0.8211 0.1863 0.5232 0.4929 0.2034 0.8425 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 6 6 6 6 7 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 12.00000 12.00000 12.00000 12.00000 14.00307 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 1228.92523 1808.03915 2217.34804 0.99993 0.00227 -0.01171 -0.00217 0.99996 0.00850 0.01173 -0.00847 0.99990 1 0.07048 0.04790 0.03906 1.46855 0.99818 0.81392 183.26 299.65 392.88 411.23 465.54 474.44 506.97 535.40 551.13 565.15 595.79 654.01 688.13 752.08 796.15 839.51 914.08 1009.45 1149.86 1195.42 1236.29 1335.60 1351.72 1388.31 1413.04 1428.55 1450.45 1486.15 1503.03 1525.99 1547.91 1568.99 1608.27 1632.17 1642.17 1656.66 1704.33 1727.53 1757.23 1798.91 1841.74 1875.24 1888.03 1940.31 1945.43 1984.57 2002.32 2025.44 2039.58 2073.57 2094.47 2145.90 2152.20 2163.95 2191.73 2206.18 2234.02 2261.18 2359.13 2364.03 2367.26 2380.68 2389.31 2396.77 2408.61 2654.54 4589.87 4601.55 4615.52 4618.07 4646.81 4648.92 4664.04 4676.59 4692.13 4707.89 4722.11 4727.09 4733.53 4738.97 4781.59 5324.13 5389.02 5509.26 0.295332 0.304920 0.305864 0.261614 -497.699210 -497.689621 -497.688677 -497.732928 1.484186D-04 MUNgauss RevisionA2.1 retrievium 28-Jul-2022 GDB_13 Smiles: CC1(C)CCC2C3CC1(N)C2N3 RHF 6-31G(d) (6D,10F) C1 166.146999 |X|Y|Z| 29.554274 23.379175 17.916249 23.133012 9 6 7 8 1 |36.858105| |12.357497|36.858105| |7.686307|12.386480|36.858105| |7.654330|12.280738|7.500276|36.858105| |4.965546|7.338386|5.593400|12.440568|36.858105| |4.629998|6.378490|4.680152|7.603787|12.441793|36.858105| |4.018354|5.452894|4.479520|5.320534|7.117613|12.336452|36.858105| |4.794409|7.192773|6.307292|5.807600|6.581971|7.948128|12.420298|36.858105| |7.458034|12.162947|7.437404|7.458813|6.713029|7.933045|8.089992|12.150904|36.858105| |6.830763|7.717994|6.092837|5.007269|4.439229|5.081815|5.591940|7.721305|13.055526|53.358707| |5.747999|7.392997|4.891379|6.845111|7.226892|12.321172|9.658454|8.186858|12.229919|10.170025|36.858105| |4.093077|5.010277|3.910955|4.680120|5.431791|9.213369|12.903166|8.012575|7.862540|8.448859|12.927025|53.358707| |17.586560|8.706324|7.161555|5.519649|4.038594|3.906952|3.640399|4.475171|6.587413|10.044838|4.880150|5.109989|0.500000| |17.521041|8.679718|5.523217|6.786479|4.748626|4.743166|3.996166|4.434301|6.911076|8.782229|6.306454|5.910126|0.300433|0.500000| |17.543305|8.803899|6.890272|7.238716|4.597781|4.025808|3.440600|3.974550|5.455521|6.737483|4.567853|4.651207|0.302328|0.302744|0.500000| |7.346499|8.797387|17.534422|6.660193|4.793127|3.920003|3.634983|4.661571|5.451307|6.512197|4.038585|4.449869|0.191248|0.145019|0.216373|0.500000| |5.538304|8.675732|17.570632|6.979096|6.038396|4.804900|4.722185|6.679611|6.471049|6.926814|4.580843|5.234585|0.142120|0.122296|0.143836|0.303345|0.500000| |6.742323|8.768928|17.574796|5.470632|4.468955|4.091713|4.201056|6.129178|7.023209|9.353890|4.502218|5.155169|0.204628|0.140013|0.160648|0.301180|0.301097|0.500000| |6.547785|8.784131|7.377035|17.530326|8.786812|5.509142|4.246078|4.699948|5.505393|5.618197|4.930127|5.066017|0.138594|0.154344|0.198822|0.209569|0.198419|0.145135|0.500000| |7.648514|8.813893|5.587723|17.517071|8.978690|6.906081|4.694784|4.761253|6.325710|6.275017|6.757919|6.142176|0.148531|0.219290|0.207453|0.146710|0.140436|0.123898|0.304790|0.500000| |4.359404|6.484289|5.842802|8.769404|17.538981|8.773348|6.900715|6.954334|6.028968|5.675955|5.745177|6.588948|0.103277|0.111402|0.113571|0.136507|0.197648|0.129587|0.212906|0.174486|0.500000| |4.171445|5.425666|4.411120|8.882471|17.551655|8.817802|5.491045|4.845120|4.935058|4.889759|5.598454|6.136023|0.095558|0.114175|0.112500|0.112008|0.131103|0.100794|0.211923|0.221556|0.305333|0.500000| |3.857964|4.805528|3.723043|5.819969|8.674999|17.618343|8.774938|5.653742|5.632839|5.595361|8.751395|10.893288|0.091964|0.113419|0.096159|0.090446|0.105881|0.092379|0.126817|0.162099|0.182880|0.226834|0.500000| |3.290120|4.257074|3.765625|4.282516|5.757563|8.237098|17.604727|8.447580|5.622878|5.956497|6.329717|11.781546|0.084416|0.090542|0.080749|0.087422|0.113559|0.099465|0.100565|0.106440|0.167271|0.134402|0.201890|0.500000| |4.527436|6.987563|7.221064|5.985359|6.926549|6.811227|8.675927|17.651544|8.490834|8.062881|6.087080|7.751140|0.116850|0.111876|0.109190|0.144905|0.250271|0.184501|0.142783|0.128805|0.237998|0.140825|0.139567|0.199221|0.500000| |4.159411|5.568656|5.336438|4.439380|4.788380|5.660850|8.715530|17.548068|8.629561|10.499957|6.242669|9.460031|0.114306|0.107641|0.096642|0.113687|0.153636|0.159125|0.105142|0.106040|0.140964|0.105662|0.124522|0.200339|0.304178|0.500000| |5.046747|5.680903|4.839458|4.160647|3.961463|4.745995|5.723709|7.477755|9.292836|25.927718|6.753852|9.152420|0.149326|0.138057|0.109292|0.108775|0.120347|0.151483|0.097186|0.107735|0.105331|0.090932|0.110007|0.127919|0.153607|0.240689|0.500000| |7.471951|6.879324|5.221284|4.720683|4.041675|4.591923|4.693128|5.701255|9.285717|25.899100|6.927069|7.534809|0.232901|0.217346|0.146199|0.122260|0.119647|0.157359|0.108946|0.128583|0.102375|0.093869|0.107495|0.104580|0.128951|0.154246|0.328718|0.500000| |5.951812|6.435623|4.291579|6.169287|5.865688|8.214124|6.328024|5.667551|8.387001|8.848499|17.587428|11.812902|0.138122|0.206057|0.131954|0.103577|0.108436|0.110512|0.127603|0.193484|0.128768|0.138392|0.200865|0.132314|0.127765|0.131621|0.161307|0.193021|0.500000| |3.916653|4.611633|3.757266|4.042313|4.407638|6.381722|9.053838|7.499328|7.335937|9.438509|9.050436|25.787461|0.104281|0.114354|0.090081|0.087236|0.101185|0.105567|0.092115|0.107848|0.113721|0.103092|0.156319|0.195555|0.146882|0.211476|0.238917|0.168495|0.195746|0.500000| 497.728651 -2786.715334 1050.007346 -71.793466 -1310.772804 812.778259 -497.994545 2.000534 4057000000000004 41830F8B3FFFFFFD 411A84EE42C85907 40F427E000000000 4038FFFFFFFFFFFF 4160563240000000