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1.9504 1.6599 1.6693 1.7008 1.7488 1.7694 1.8083 16.4120 6.4725 6.3925 6.4702 6.3390 6.5121 6.7328 6.6750 6.7871 6.6455 6.9352 6.9337 7.0629 7.1151 7.4092 9.2724 0.6875 0.8471 2.2416 0.0968 1.7589 0.1753 0.7732 1.4353 2.8024 0.0908 1.5059 1.9411 26.4317 15.8539 0.8902 16.6478 26.5577 44.9919 55.3109 17.7633 0.9324 23.3058 18.5937 10.9685 5.0495 7.5063 3.8221 13.3068 8.9863 6.7124 11.6966 23.3546 10.8811 0.3272 4.1254 9.5419 6.0528 5.8440 1.9536 9.8731 3.8594 1.2572 1.5471 2.3876 4.3374 9.9198 7.0667 3.5645 8.9604 10.4465 7.5260 10.1276 15.9427 1.3158 3.2151 0.7688 2.6469 7.4547 2.7154 9.1821 32.5766 36.7922 15.8259 39.5793 39.6811 23.8810 78.8046 31.5638 46.7349 77.9117 44.3319 43.0545 36.7599 17.5729 10.6173 0.4614 0.3277 0.9460 0.1845 1.1788 0.2224 0.2321 1.6060 2.7987 0.4579 4.1642 5.3271 2.0101 2.3409 3.1102 1.8765 10.1845 8.2820 2.3337 5.1066 8.2088 1.9926 3.0607 5.3775 2.8278 1.0486 1.7156 7.6707 5.1847 5.8024 1.7192 4.4237 1.1023 2.3867 0.3069 4.1954 8.5322 2.4104 7.6503 2.5955 5.0680 6.2094 2.2494 5.3762 4.2334 3.4237 1.3557 1.9766 1.3869 0.9459 4.8095 1.1255 6.9053 13.6891 10.1971 23.3658 12.5121 3.4319 4.6808 24.6860 32.7311 55.5979 82.0582 75.9050 45.5571 80.4744 64.9031 71.3798 213.7097 79.9322 73.4164 59.4297 42.5536 117.2229 122.3498 0.7445 0.7498 0.6764 0.2913 0.6932 0.6539 0.5564 0.7477 0.2596 0.7138 0.1225 0.2589 0.7138 0.6274 0.3413 0.7435 0.0788 0.0322 0.6462 0.7351 0.2599 0.7495 0.5914 0.1631 0.7282 0.5601 0.5662 0.7359 0.6921 0.5950 0.7036 0.7493 0.6399 0.1622 0.3244 0.7495 0.7499 0.7431 0.7490 0.6147 0.7409 0.6392 0.6855 0.7008 0.7328 0.7500 0.7432 0.7492 0.7468 0.7099 0.6514 0.7471 0.6216 0.7371 0.7451 0.7462 0.7280 0.6312 0.4827 0.1873 0.4510 0.2963 0.2289 0.1145 0.5377 0.3568 0.0851 0.6992 0.0640 0.7335 0.6236 0.7489 0.7500 0.2981 0.3054 0.8536 0.8570 0.8070 0.4511 0.8188 0.7907 0.7149 0.8556 0.4122 0.8330 0.2183 0.4113 0.8330 0.7710 0.5089 0.8529 0.1461 0.0624 0.7851 0.8474 0.4125 0.8568 0.7433 0.2804 0.8427 0.7180 0.7230 0.8479 0.8181 0.7461 0.8260 0.8567 0.7804 0.2792 0.4899 0.8568 0.8571 0.8526 0.8565 0.7614 0.8512 0.7799 0.8134 0.8241 0.8458 0.8571 0.8527 0.8566 0.8550 0.8304 0.7889 0.8553 0.7667 0.8486 0.8539 0.8546 0.8426 0.7739 0.6511 0.3155 0.6217 0.4572 0.3726 0.2055 0.6993 0.5259 0.1569 0.8230 0.1203 0.8463 0.7682 0.8564 0.8571 0.4592 0.4679 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 6 6 6 7 7 6 6 6 7 6 6 6 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 14.00307 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 1255.27373 1643.03733 2355.57521 0.99674 0.08052 0.00547 -0.08048 0.99674 -0.00575 -0.00592 0.00529 0.99997 1 0.06900 0.05272 0.03677 1.43773 1.09842 0.76616 164.38 328.52 347.28 386.21 399.05 440.73 479.61 531.45 636.78 720.79 765.47 844.74 904.81 951.57 1007.27 1111.37 1149.71 1220.49 1306.17 1326.42 1333.84 1363.96 1377.98 1409.50 1456.54 1517.90 1547.73 1573.59 1603.99 1643.96 1662.78 1679.97 1723.38 1772.31 1784.67 1806.47 1862.71 1902.20 1955.36 1968.47 2007.83 2039.85 2084.58 2102.16 2110.68 2137.86 2160.92 2181.23 2195.49 2206.31 2210.16 2262.40 2305.26 2351.89 2356.13 2357.69 2367.63 2381.92 2405.56 2718.25 4575.01 4597.17 4609.92 4619.68 4628.70 4651.31 4655.77 4665.32 4670.68 4695.24 4707.54 4729.65 4764.81 4874.03 5498.15 0.259452 0.268194 0.269138 0.226002 -512.571565 -512.562823 -512.561879 -512.605014 1.446755D-04 MUNgauss RevisionA2.1 retrievium 07-Sep-2022 GDB_13 Smiles: CC1C2NN=CC22CN1CCC2 RHF 6-31G(d) (6D,10F) C1 165.126598 |X|Y|Z| 25.336068 28.733440 15.150140 22.259453 11 6 7 8 3 |36.858105| |12.496057|36.858105| |7.317340|12.187200|36.858105| |6.628985|7.400648|13.031569|53.358707| |4.639233|5.227235|8.191864|18.646144|53.358707| |4.324577|5.300333|8.172723|11.998211|20.630352|36.858105| |5.277794|7.762674|12.359345|11.181366|11.215365|12.685612|36.858105| |6.027707|8.263277|8.064853|8.593409|8.034359|7.418161|12.339491|36.858105| |7.703492|12.909087|7.876627|7.517383|6.277648|5.182042|8.133856|13.081300|53.358707| |5.133018|7.787614|6.039126|5.807055|5.169291|4.405749|6.717396|8.024569|17.725327|36.858105| |4.259910|6.417719|6.437047|5.952902|5.512101|4.879194|7.580365|6.555343|10.266163|12.355747|36.858105| |4.059168|5.828787|7.389141|7.064409|7.210258|7.320995|12.435653|7.645717|8.921971|7.431337|12.373824|36.858105| |17.536851|8.800116|6.656303|9.019816|6.124654|3.988415|4.577390|4.724863|7.585971|4.198458|3.754038|3.627353|0.500000| |17.573938|8.890911|5.406255|6.566648|5.035313|3.563731|4.328041|5.142871|9.523531|4.993920|3.938548|3.580498|0.300508|0.500000| |17.615285|8.769708|6.608919|9.459507|6.866129|4.602683|5.278114|6.398920|9.464582|4.579307|3.845455|3.883448|0.302404|0.300867|0.500000| |8.973168|17.569384|8.758677|7.752616|5.814286|4.339412|6.032558|5.973579|12.414121|7.693347|6.651273|5.337771|0.213292|0.218541|0.174094|0.500000| |5.754279|8.643357|17.496830|12.300832|9.043857|6.581806|8.659767|5.787127|8.180776|5.399862|6.484344|7.080793|0.159057|0.127161|0.139528|0.228767|0.500000| |5.879928|6.073889|9.094593|25.991356|13.234617|6.464264|5.957529|4.782906|6.103256|3.655612|3.802365|4.326611|0.183275|0.122798|0.163818|0.142863|0.226977|0.500000| |3.514807|4.145219|5.640448|8.150803|12.806313|17.721978|8.266908|5.933396|5.794536|3.822770|4.258878|6.335753|0.090749|0.083623|0.104263|0.098335|0.137288|0.135706|0.500000| |4.603520|5.808201|5.677246|6.461932|6.513666|6.158033|8.599761|17.579000|12.310047|7.462708|6.119191|7.115191|0.104406|0.116632|0.135432|0.130711|0.126303|0.105939|0.154663|0.500000| |6.477983|7.280776|7.102210|9.198193|8.576101|7.103528|8.732534|17.587553|12.394915|5.740580|4.826284|5.535763|0.139601|0.149348|0.220501|0.144691|0.141245|0.140099|0.159098|0.301746|0.500000| |4.254879|5.672754|4.755294|4.980476|4.649938|4.022586|5.691173|7.321200|12.581004|17.553898|8.791937|6.431040|0.097924|0.117738|0.111280|0.150328|0.118261|0.087617|0.101389|0.228391|0.149941|0.500000| |4.967538|6.962748|5.083416|5.092695|4.445733|3.617758|5.054507|5.746838|12.454278|17.563824|8.800245|5.476020|0.115345|0.143311|0.118072|0.222269|0.133124|0.092490|0.088267|0.148605|0.127754|0.303988|0.500000| |3.465783|4.747110|4.730885|4.796550|4.590559|4.015756|5.526736|5.039535|7.561945|8.802588|17.538401|8.768592|0.086546|0.091744|0.088363|0.139104|0.135264|0.087470|0.102713|0.141572|0.108978|0.220104|0.205378|0.500000| |4.394523|6.690444|6.790308|6.108680|5.413912|4.520091|6.568103|5.404825|8.844837|8.823342|17.530300|8.861066|0.111784|0.112001|0.105988|0.217924|0.216808|0.112367|0.107671|0.133158|0.118720|0.174335|0.221572|0.304941|0.500000| |3.576347|4.875926|6.529698|6.670292|7.023990|6.792878|8.773109|5.516066|6.737736|5.472933|8.797272|17.535226|0.092672|0.087636|0.094640|0.129785|0.198551|0.119107|0.170311|0.142613|0.123000|0.133594|0.124101|0.203934|0.222778|0.500000| |3.501218|4.657472|5.446784|5.854722|6.302754|6.491237|8.868384|6.987305|7.625998|6.417842|8.771638|17.512349|0.086638|0.088028|0.095927|0.118136|0.141374|0.100951|0.176960|0.213872|0.144527|0.178202|0.133493|0.218605|0.174430|0.303038|0.500000| 512.444038 -2766.877354 1028.605530 -72.114719 -1297.942505 785.111487 -512.831018 2.000755 4065FFFFFFFFFFF6 4195B72B7FFFFFFE 412EE25FFFFFFFFD 410B120000000001 C066000000000001 41B81FCEAFFFFFFE