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1.6419 1.6751 1.7158 1.6774 1.8324 2.1890 16.0635 17.4735 6.1139 6.3047 6.2664 6.3685 6.6825 6.8302 6.8818 6.9159 6.8665 6.9411 7.1318 7.1464 7.3504 8.6839 9.4620 0.2949 1.7088 4.7269 0.2087 2.2960 0.6093 43.2213 4.0785 7.1348 4.8117 5.9512 6.7185 8.4070 0.5719 0.9237 5.9293 4.5986 2.6596 4.2020 3.8362 8.6040 34.9385 91.1133 30.8886 11.3514 2.2039 37.3142 1.6685 20.4207 3.6702 1.3921 0.9353 16.8915 10.7977 1.4468 8.1505 0.3233 7.1684 2.5849 11.0341 33.9109 14.3486 3.8965 5.0862 11.4149 8.7867 0.3981 1.6986 2.3987 10.7836 17.7904 4.4195 5.4058 2.7750 2.1587 2.7245 10.9631 42.4816 11.1334 9.1361 99.3727 25.1075 38.9008 57.4192 12.1463 32.0198 43.5912 20.9172 9.4107 127.7693 13.5653 10.8321 22.9079 0.6518 0.9517 0.9013 1.0100 1.8079 1.0507 1.2726 0.7387 1.4420 1.2232 1.2457 0.8893 0.4980 3.6058 1.9064 7.5700 0.8840 2.3274 2.2088 2.6442 0.9507 8.6621 7.6751 4.6565 3.4100 3.7691 10.3732 1.7438 4.6805 7.0782 1.1536 2.6007 2.7850 2.6493 3.2678 10.9732 5.4176 6.9066 5.9411 6.3271 9.0945 7.2235 8.3096 2.1279 3.0172 4.8138 5.2668 1.1726 4.0600 1.4128 2.1899 4.9633 4.4276 22.4983 21.8876 9.7799 21.2886 11.8955 10.4578 6.1420 56.0853 12.6219 80.6195 47.5435 83.3418 193.9369 78.1322 91.0381 88.9219 61.3478 68.1350 99.2462 68.5629 65.3959 117.5777 111.0836 78.2093 0.7473 0.7449 0.6784 0.5344 0.6710 0.5085 0.7486 0.5193 0.7284 0.7500 0.6556 0.6836 0.5454 0.2012 0.6606 0.2133 0.4264 0.7178 0.5153 0.0811 0.1125 0.5357 0.5496 0.3307 0.5757 0.6247 0.4470 0.6389 0.6289 0.5601 0.7296 0.5137 0.4921 0.5324 0.5357 0.6917 0.5558 0.7180 0.4815 0.5106 0.4059 0.7062 0.4397 0.7459 0.5426 0.4735 0.7498 0.6385 0.4439 0.6703 0.7188 0.7008 0.7193 0.6936 0.7250 0.7489 0.7063 0.7414 0.0748 0.6608 0.2757 0.1831 0.0849 0.0213 0.4733 0.7439 0.6935 0.5459 0.5361 0.2482 0.6387 0.6538 0.1898 0.1470 0.6560 0.8554 0.8538 0.8084 0.6966 0.8031 0.6742 0.8562 0.6836 0.8429 0.8571 0.7920 0.8120 0.7058 0.3350 0.7956 0.3516 0.5979 0.8357 0.6801 0.1500 0.2022 0.6977 0.7093 0.4970 0.7307 0.7690 0.6179 0.7797 0.7722 0.7181 0.8437 0.6787 0.6596 0.6949 0.6976 0.8177 0.7145 0.8359 0.6501 0.6761 0.5774 0.8278 0.6108 0.8544 0.7035 0.6427 0.8570 0.7793 0.6148 0.8026 0.8364 0.8241 0.8368 0.8191 0.8406 0.8565 0.8278 0.8515 0.1392 0.7958 0.4322 0.3096 0.1565 0.0416 0.6425 0.8532 0.8190 0.7063 0.6980 0.3976 0.7795 0.7907 0.3191 0.2564 0.7923 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 6 6 6 7 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 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 1373.83101 2134.39168 2601.74478 0.99998 -0.00583 -0.00267 0.00580 0.99990 -0.01288 0.00274 0.01286 0.99991 1 0.06305 0.04058 0.03329 1.31366 0.84555 0.69367 98.89 151.84 205.11 249.96 282.01 296.47 321.08 363.15 422.91 467.68 516.25 545.74 666.85 702.98 751.50 782.62 856.47 930.94 1058.00 1098.82 1125.16 1244.53 1312.35 1330.75 1401.73 1445.43 1472.60 1548.28 1593.38 1609.38 1623.39 1673.31 1684.49 1729.33 1752.28 1780.84 1798.26 1832.20 1871.68 1897.72 1915.51 1954.66 2020.80 2044.59 2096.06 2112.82 2190.79 2238.94 2254.59 2256.88 2272.46 2336.57 2341.68 2361.32 2364.73 2366.37 2408.57 2641.44 2657.07 2746.91 4472.03 4598.27 4599.90 4605.39 4646.85 4667.70 4683.32 4695.54 4700.17 4709.03 4774.10 4805.90 4847.17 5388.99 5511.55 0.253004 0.264286 0.265230 0.216404 -512.539588 -512.528306 -512.527362 -512.576188 1.637632D-04 MUNgauss RevisionA2.1 retrievium 21-Dec-2022 GDB_13 Smiles: CC1CN2N=C(C)C=CC12CN RHF 6-31G(d) (6D,10F) C1 165.126598 |X|Y|Z| 24.442345 32.318447 18.086500 24.265130 8 6 7 6 2 |36.858105| |12.528272|36.858105| |7.260149|12.336138|36.858105| |5.571084|9.028238|13.056855|53.358707| |4.296925|5.685254|7.881713|18.704845|53.358707| |4.065009|4.910454|5.832546|11.418747|20.569558|36.858105| |3.132337|3.558422|4.154470|7.084914|10.896397|12.670202|36.858105| |4.695573|5.314530|5.359909|9.503010|10.739158|12.856224|7.439684|36.858105| |6.291016|7.312524|6.150260|10.519607|9.100030|7.819894|5.045006|14.424455|36.858105| |7.139671|12.225777|8.948886|17.607118|10.276227|6.786348|4.425471|7.830166|12.684577|36.858105| |5.127582|7.346691|5.670435|10.353060|7.385758|5.016152|3.673404|5.572804|7.620726|12.447111|36.858105| |3.826651|4.924591|4.418753|8.420488|7.222591|5.233145|3.997944|5.623985|6.522691|7.694862|13.130200|53.358707| |17.540210|8.847044|6.446623|6.373635|5.089556|3.469345|2.782959|3.797176|4.680530|5.335023|4.162886|4.392947|0.500000| |17.532973|8.787781|5.370672|6.321598|5.021398|3.597017|2.838515|4.293806|5.871943|6.298875|5.122471|5.190663|0.302036|0.500000| |17.555388|8.778764|6.679169|7.286151|6.066823|4.430073|3.420918|5.324623|6.862593|6.545680|4.554826|4.937167|0.301698|0.301144|0.500000| |8.894082|17.561437|8.721986|9.649181|6.398102|4.031561|3.069353|4.234728|5.519133|8.734966|7.321826|6.480283|0.213693|0.212267|0.173178|0.500000| |5.715138|8.421636|17.578609|12.064087|8.574289|4.670777|3.605911|4.170591|4.598461|6.319663|4.788397|5.250326|0.156991|0.124475|0.142446|0.214750|0.500000| |7.003277|8.652155|17.517536|12.164912|10.088207|5.977930|4.389253|5.491723|5.868528|6.920167|4.556502|5.149579|0.178115|0.140891|0.206479|0.173719|0.299377|0.500000| |2.890382|3.321329|4.030953|6.714356|10.467925|8.942501|17.623724|5.500385|4.177076|3.962100|3.361288|4.925330|0.072980|0.072304|0.086053|0.081216|0.101215|0.117588|0.500000| |3.060459|3.318366|3.811110|6.017103|8.338817|8.874753|17.524316|6.780574|4.668337|3.937581|3.239197|4.647777|0.076107|0.077062|0.095436|0.079067|0.091994|0.116782|0.299481|0.500000| |2.827101|3.188547|3.543218|6.075952|8.392509|8.891995|17.526061|6.618807|4.644632|4.028546|3.560679|5.576745|0.069734|0.073036|0.084524|0.078148|0.086776|0.100705|0.300125|0.302087|0.500000| |4.011490|4.216829|4.197382|6.831051|7.771917|8.665291|7.006486|17.703394|9.090310|5.547583|4.410387|6.255319|0.092634|0.105118|0.128842|0.096911|0.095061|0.122890|0.140609|0.199703|0.185864|0.500000| |6.341636|6.292560|4.924543|7.524207|6.610398|5.551110|4.090550|9.082505|17.677706|8.516712|6.501478|7.567393|0.129633|0.183152|0.194385|0.139545|0.107743|0.133275|0.095809|0.109688|0.108109|0.215971|0.500000| |5.275767|6.679477|4.765426|7.607518|5.811478|4.125598|3.165988|4.835980|6.789198|8.890034|17.392276|12.120260|0.118069|0.160508|0.127102|0.193075|0.113919|0.111193|0.080197|0.080043|0.086042|0.112460|0.187411|0.500000| |4.712449|6.982788|5.711266|9.865908|6.875441|4.370422|3.324382|4.468862|5.584969|8.983591|17.592069|12.591916|0.112273|0.127943|0.113018|0.223332|0.144428|0.122350|0.087646|0.081399|0.088799|0.101010|0.135137|0.301464|0.500000| |3.688461|4.446436|3.947780|7.161396|6.549280|5.173775|4.054557|6.105850|6.960401|6.757777|9.319934|25.917975|0.085707|0.104213|0.099952|0.115930|0.094660|0.097954|0.098626|0.097882|0.118879|0.144546|0.173904|0.221042|0.182286|0.500000| |3.321842|4.152601|3.757401|6.693864|5.866705|4.179602|3.403543|4.352728|4.892433|5.709175|9.366520|25.914622|0.080059|0.093302|0.086538|0.117071|0.095012|0.089944|0.087895|0.081838|0.098104|0.103852|0.122765|0.210367|0.232082|0.327788|0.500000| 512.369370 -2694.463321 992.596372 -72.035902 -1261.533480 748.740888 -512.792592 2.000826 3C10F893B8000002 4195BFF6CBFFFFFA 412EEEE1D82D82D0 40A7760000000001 C022000000000000 413B555C00000001