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1.6737 1.7083 1.7370 1.7125 1.9160 12.4414 20.1222 6.2535 6.5005 6.6636 6.3864 6.5396 6.6449 6.9134 6.9050 6.9744 7.0389 7.0327 7.1567 7.2258 7.0470 7.7563 0.0814 0.0195 0.1590 0.1209 0.7057 1.3329 0.3582 3.1820 6.1901 3.5879 1.9317 5.4470 2.1496 2.9899 0.8402 27.1201 10.1279 4.5859 2.4599 0.4566 5.4954 0.9214 69.5742 1.7274 4.6517 6.3141 2.2216 1.6010 20.6161 1.7902 47.4350 9.0151 2.4812 6.3509 0.3947 20.3274 8.9285 0.9722 1.4183 0.9352 3.4017 5.1650 89.9555 5.7547 67.6487 120.7177 13.5767 22.1606 15.5944 87.8648 3.7884 2.8261 7.1686 1.6733 3.4075 3.5950 2.6307 1.6779 125.2271 217.9731 25.9506 45.2298 21.3747 13.6134 44.2850 27.7102 25.6250 44.9814 47.6617 16.4975 15.2907 49.1880 15.0496 3.6949 17.5741 2.2269 0.5637 0.2390 2.9437 0.1914 0.6207 0.1711 0.4218 0.6637 0.2634 2.9249 2.4579 2.7377 1.4769 3.8498 3.8739 2.8199 15.3985 5.0120 4.6196 10.9050 5.8658 2.9377 6.1327 7.4103 1.8340 3.9513 9.1839 2.9428 2.2048 2.5305 6.9675 1.5023 1.6453 1.9739 0.7675 8.1768 6.6730 5.0130 3.3587 6.3629 1.2797 5.6869 2.1039 5.2167 2.0826 3.6732 3.5767 2.0773 7.0873 19.7067 28.3433 17.6544 4.1123 22.4573 8.3479 12.8563 6.2473 30.0268 24.4163 90.8515 141.3657 43.8213 117.1909 70.4467 124.8712 99.8550 80.0814 33.9526 57.9638 55.3833 63.7389 81.4221 108.1736 49.0453 0.7499 0.7483 0.6264 0.7482 0.6876 0.7445 0.2281 0.5813 0.4309 0.4141 0.7479 0.6859 0.2232 0.7391 0.7498 0.7471 0.5564 0.2048 0.4624 0.7307 0.0779 0.3014 0.7446 0.4847 0.6231 0.6954 0.2251 0.2979 0.6715 0.7468 0.1059 0.3756 0.6884 0.5849 0.5055 0.7100 0.7296 0.4309 0.7408 0.0531 0.7412 0.7458 0.3886 0.4780 0.6428 0.6676 0.7361 0.6047 0.4512 0.6272 0.6235 0.7299 0.7457 0.4081 0.6037 0.6830 0.7469 0.7190 0.2263 0.2640 0.0323 0.0972 0.3807 0.0048 0.3184 0.0794 0.7090 0.6828 0.7476 0.5747 0.7470 0.6892 0.6524 0.1544 0.7431 0.8571 0.8560 0.7703 0.8559 0.8149 0.8535 0.3714 0.7352 0.6023 0.5856 0.8558 0.8137 0.3650 0.8500 0.8570 0.8553 0.7150 0.3400 0.6324 0.8444 0.1446 0.4632 0.8536 0.6529 0.7678 0.8203 0.3675 0.4591 0.8035 0.8551 0.1915 0.5461 0.8154 0.7381 0.6715 0.8304 0.8437 0.6023 0.8511 0.1008 0.8513 0.8544 0.5597 0.6468 0.7825 0.8007 0.8480 0.7536 0.6218 0.7709 0.7681 0.8438 0.8544 0.5797 0.7529 0.8116 0.8551 0.8365 0.3691 0.4177 0.0626 0.1772 0.5515 0.0095 0.4830 0.1472 0.8297 0.8115 0.8556 0.7299 0.8552 0.8160 0.7897 0.2675 0.8526 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 6 7 7 6 6 6 7 6 6 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 14.00307 12.00000 12.00000 12.00000 14.00307 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 1260.84261 2309.69707 2873.86924 0.99987 0.01562 0.00506 -0.01563 0.99987 0.00304 -0.00501 -0.00312 0.99998 1 0.06870 0.03750 0.03014 1.43138 0.78138 0.62798 81.62 114.75 145.88 186.85 257.51 305.15 335.48 378.47 389.77 445.34 500.65 638.49 669.78 738.12 781.31 854.81 957.43 963.55 1109.24 1127.87 1136.69 1272.95 1342.19 1394.01 1407.29 1456.19 1475.52 1497.52 1537.76 1591.42 1643.65 1672.94 1685.55 1717.80 1739.42 1788.58 1827.71 1864.31 1897.43 1929.08 1940.37 2012.29 2029.54 2046.39 2117.57 2152.82 2206.52 2240.23 2258.53 2269.38 2292.20 2328.56 2332.43 2348.41 2349.06 2356.92 2363.90 2427.28 2690.96 2755.60 4603.90 4640.03 4648.01 4649.69 4658.42 4683.97 4684.88 4691.91 4712.48 4718.88 4736.18 4762.16 4795.55 4826.18 4943.66 0.251975 0.263326 0.264270 0.214595 -512.553419 -512.542068 -512.541124 -512.590799 1.666108D-04 MUNgauss RevisionA2.1 retrievium 02-Nov-2022 GDB_13 Smiles: CC1CCN1N1C(=C)CN=C1C RHF 6-31G(d) (6D,10F) C1 165.126598 |X|Y|Z| 34.178385 24.602925 16.570658 24.063530 9 6 7 6 3 |36.858105| |12.570371|36.858105| |7.201883|12.328676|36.858105| |5.540566|8.944649|12.359837|36.858105| |7.559035|12.966648|9.146371|13.002930|53.358707| |5.668405|7.678787|5.672363|7.674551|18.942797|53.358707| |4.436241|5.848554|4.645327|5.914254|10.387414|18.558135|36.858105| |4.071274|5.516005|4.652078|5.568516|8.357460|10.532809|14.394140|36.858105| |3.571277|4.185097|3.470460|4.237582|7.131372|11.358719|12.532657|7.465082|36.858105| |3.708109|4.125434|3.421009|4.190630|7.390447|11.593029|8.009278|5.195576|13.083240|53.358707| |4.657134|5.289211|4.235762|5.367713|10.732605|18.619307|8.407464|5.349479|8.705544|20.621313|36.858105| |4.624886|4.756086|4.004706|4.818055|9.017159|10.359922|5.176073|3.875040|5.221933|10.628119|12.754686|36.858105| |17.535388|8.845699|6.325931|4.606256|7.529478|6.010298|3.744185|3.622238|3.070748|4.228324|3.710202|3.662729|0.500000| |17.541958|8.847535|5.366805|4.690954|9.108330|7.966810|4.642493|4.109747|3.879956|5.561608|5.065488|4.938783|0.301525|0.500000| |17.560402|8.846118|6.683764|5.344193|9.428043|6.966728|3.906124|3.517272|3.272967|4.819389|4.512357|4.922489|0.300123|0.300635|0.500000| |8.892988|17.554806|8.716092|7.076691|12.175613|9.639295|6.374542|6.678811|4.368253|5.467269|4.829788|4.090196|0.213795|0.212508|0.173676|0.500000| |5.698754|8.477240|17.615913|8.486928|8.683425|6.295997|4.153985|4.469315|3.140781|4.082695|3.545671|3.297878|0.154830|0.124506|0.142846|0.216091|0.500000| |6.906950|8.648098|17.593734|8.649562|9.690979|6.416957|3.821781|3.719846|3.034113|4.215460|3.825413|3.873748|0.173243|0.140122|0.205289|0.173466|0.299628|0.500000| |4.535801|6.969479|8.628607|17.584042|12.079119|9.565394|6.431872|6.715211|4.432927|5.569807|4.902223|4.144906|0.109857|0.111746|0.117439|0.182262|0.213621|0.172809|0.500000| |4.627016|6.295717|8.432052|17.581350|12.083422|8.470602|4.851558|4.448125|3.810567|5.367211|5.004712|4.859057|0.108753|0.111271|0.133096|0.141840|0.177494|0.212733|0.299819|0.500000| |4.396803|6.387794|5.624963|6.387488|8.756214|9.216841|9.009383|17.774546|5.392002|5.787248|4.624970|3.589927|0.110984|0.117426|0.103752|0.230699|0.157730|0.118635|0.225881|0.133879|0.500000| |3.365605|4.246197|3.724439|4.293235|6.224111|7.623643|9.182543|17.732235|6.826837|6.262518|4.413413|3.311272|0.085586|0.095617|0.082132|0.139786|0.102204|0.085906|0.141477|0.100682|0.289304|0.500000| |3.388821|3.808133|3.114074|3.587021|5.986904|8.600360|8.802743|6.517047|17.557854|12.382027|6.526069|4.422798|0.082664|0.105066|0.085105|0.113662|0.079718|0.076341|0.103437|0.089379|0.134782|0.180703|0.500000| |3.033469|3.555649|3.122039|3.853129|5.971447|8.485578|8.787323|6.572663|17.567630|12.367701|6.474633|4.400710|0.074021|0.089147|0.078574|0.102681|0.080028|0.076487|0.115711|0.099103|0.135231|0.184147|0.302628|0.500000| |3.753869|3.769702|3.264147|3.823081|6.596085|7.677675|4.364148|3.363169|4.802949|10.151293|9.055359|17.636399|0.086157|0.112900|0.110244|0.093625|0.077218|0.088539|0.095130|0.108423|0.085625|0.082756|0.116628|0.116341|0.500000| |4.381516|4.673377|4.260666|5.360375|9.155890|9.231903|4.700520|3.674452|4.509926|8.250554|8.934243|17.580251|0.097733|0.121674|0.134216|0.108834|0.096098|0.117328|0.124084|0.162956|0.097155|0.087078|0.105001|0.111331|0.299039|0.500000| |5.605110|5.206142|4.183337|4.643792|9.009497|9.245124|4.681196|3.651479|4.508681|8.248730|8.934378|17.583005|0.119071|0.172204|0.172884|0.120834|0.094628|0.115061|0.108367|0.126369|0.096505|0.086562|0.112059|0.104584|0.299029|0.302881|0.500000| 512.369931 -2683.776094 986.781110 -72.056138 -1256.681190 743.875792 -512.805398 2.000850 4030000000000003 4193753167FFFFFC 412BAC5D05B05B00 40C6980000000001 C044000000000000 41678CDB80000002