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0.8089 0.8420 0.8398 0.5966 0.3435 0.7067 0.4661 0.8571 0.7395 0.5252 0.7959 0.3728 0.8379 0.3939 0.8411 0.8523 0.1124 0.6069 0.8367 0.8335 0.3404 0.7633 0.8051 0.7640 0.6470 0.7068 0.8551 0.8570 0.8386 0.6812 0.8312 0.8474 0.8567 0.8414 0.8328 0.5890 0.8334 0.8127 0.6221 0.7115 0.6459 0.8386 0.7013 0.6820 0.8022 0.8479 0.5432 0.4083 0.8562 0.8396 0.8559 0.8571 0.8176 0.8552 0.7735 0.4911 0.7865 0.3995 0.8153 0.2028 0.1601 0.8212 0.8274 0.5739 0.7747 0.6083 0.5625 0.3706 0.2546 0.2227 0.4948 0.8551 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 6 6 6 6 7 7 6 6 7 6 6 7 1 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 14.00307 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 1265.61339 2297.83599 2914.39416 0.99991 -0.00526 0.01227 0.00512 0.99992 0.01128 -0.01233 -0.01122 0.99986 1 0.06844 0.03769 0.02972 1.42598 0.78541 0.61925 102.80 113.09 141.85 230.57 289.87 301.90 314.92 389.06 414.42 431.97 484.59 565.81 597.20 686.42 741.03 804.54 875.37 944.98 991.97 1088.17 1216.29 1225.25 1257.38 1328.00 1332.62 1404.81 1412.17 1463.39 1544.01 1582.45 1595.58 1609.69 1630.76 1657.86 1741.21 1760.08 1791.09 1855.35 1856.74 1886.13 1898.32 1906.31 1959.28 1971.44 2079.18 2095.09 2132.52 2180.54 2191.68 2216.12 2253.37 2263.84 2290.20 2305.16 2322.73 2346.58 2364.14 2380.95 2391.32 2412.42 2648.75 2740.58 4562.92 4595.42 4613.06 4617.96 4647.73 4682.00 4713.42 4738.69 4742.26 4755.90 4781.43 4782.66 4807.57 5359.15 5380.15 5477.53 0.266439 0.277998 0.278942 0.229214 -529.688632 -529.677074 -529.676130 -529.725857 1.667852D-04 MUNgauss RevisionA2.1 retrievium 02-Nov-2022 GDB_13 Smiles: CC1C(C)N1N1CC(N)CC1=N RHF 6-31G(d) (6D,10F) C1 168.137497 |X|Y|Z| 24.690754 34.434395 16.150038 23.946026 8 6 7 6 2 |36.858105| |12.600438|36.858105| |7.295055|12.934027|36.858105| |6.180133|7.285143|12.584576|36.858105| |7.250200|13.057498|12.983085|7.245771|53.358707| |6.462739|7.799785|7.822863|6.526621|18.391717|53.358707| |4.422283|5.188276|6.045704|5.747117|10.835728|17.864118|36.858105| |3.779455|3.993234|4.236903|4.271348|7.120472|11.082040|12.455707|36.858105| |3.718604|3.676729|3.924675|4.349284|5.982029|8.638500|7.782298|13.091825|53.358707| |4.079599|4.166230|3.989302|3.767127|7.176019|11.079316|8.009627|12.420145|10.578232|36.858105| |5.734724|6.033510|5.241042|4.529739|10.893810|18.740777|8.246621|7.853938|8.054933|12.537727|36.858105| |6.088952|6.088591|4.699939|3.924157|9.312819|11.111373|5.465400|5.210285|5.919638|7.617800|15.174164|53.358707| |17.520694|8.944577|6.308648|5.787623|7.508515|6.613463|3.663111|3.179180|4.364282|3.330840|4.327689|6.189052|0.500000| |17.633528|8.914325|5.478642|4.632361|8.308408|7.755276|3.980727|3.565663|4.690589|4.089051|5.813943|9.617928|0.300320|0.500000| |17.633752|8.773391|6.717995|6.688451|9.178432|9.795733|4.905456|4.325524|6.097135|4.585229|6.262409|8.229278|0.301112|0.302652|0.500000| |8.774045|17.691917|8.718690|5.428627|12.382484|7.906946|4.257987|3.394630|4.208406|3.608431|5.012229|7.413329|0.206865|0.216008|0.172218|0.500000| |5.434703|8.705955|17.674364|8.756092|12.315022|7.926763|5.074904|3.649263|4.549722|3.419461|4.274577|5.369481|0.140433|0.122815|0.136642|0.215272|0.500000| |6.607668|6.683950|8.769923|17.631824|9.234226|10.008161|6.275255|4.923730|7.304138|4.293101|5.103107|5.810475|0.163607|0.137598|0.231473|0.136101|0.172234|0.500000| |4.610709|5.449136|8.855452|17.547166|8.205956|7.716903|5.796315|4.254731|5.875145|3.557384|4.032568|4.682866|0.121008|0.103107|0.137553|0.122517|0.216260|0.301421|0.500000| |5.848512|6.314205|8.913320|17.538116|7.507324|6.676216|4.335053|3.470963|4.913437|3.163399|3.742439|4.635912|0.170945|0.122024|0.168520|0.140137|0.204464|0.301246|0.302520|0.500000| |3.857601|4.719011|5.459848|4.820763|9.983942|12.346628|17.492167|8.763351|7.698070|6.722441|6.882325|6.828531|0.090602|0.098974|0.112587|0.114072|0.138279|0.135455|0.138953|0.105301|0.500000| |4.215964|4.913600|6.374078|6.936021|9.409262|12.364811|17.619312|8.720218|10.057021|5.735143|5.905452|5.935801|0.100736|0.101851|0.131230|0.111389|0.150310|0.207062|0.216100|0.138886|0.301012|0.500000| |3.134418|3.352119|3.590013|3.597302|5.852823|7.961127|8.806115|17.498894|12.188177|8.750606|5.795071|5.808774|0.075214|0.083170|0.096554|0.081913|0.089666|0.110335|0.102856|0.083328|0.223191|0.194872|0.500000| |3.272784|3.167079|3.281964|3.571558|4.979909|6.778993|5.721470|9.351635|25.870865|7.058814|5.078782|5.380909|0.079596|0.086609|0.107776|0.075834|0.079292|0.118989|0.098134|0.085495|0.127299|0.148981|0.217901|0.500000| |3.388195|3.416230|3.815141|4.424648|5.513753|7.384789|7.070346|9.345137|25.873022|5.713942|4.747835|4.973907|0.083379|0.085768|0.111381|0.080410|0.092084|0.148776|0.128527|0.102259|0.148741|0.217089|0.218039|0.328670|0.500000| |3.498658|3.672878|3.513920|3.237440|6.293515|8.506633|6.489054|8.753400|7.782772|17.549522|8.954137|9.170462|0.081131|0.099305|0.104420|0.092136|0.086828|0.098431|0.086452|0.076895|0.175985|0.133563|0.225345|0.152581|0.128054|0.500000| |3.860040|3.699322|3.477123|3.396448|5.880328|8.366112|5.810864|8.682623|10.230358|17.579887|8.809345|9.059054|0.089025|0.109734|0.123141|0.089800|0.083087|0.109449|0.088393|0.081509|0.136674|0.129368|0.188376|0.217492|0.150272|0.301619|0.500000| |4.804986|4.630847|3.772696|3.290833|6.891844|8.183886|4.605630|4.788396|5.524065|7.425659|10.225117|25.836155|0.105963|0.156598|0.135249|0.119501|0.090855|0.099647|0.082048|0.081013|0.119908|0.104023|0.113121|0.107129|0.094294|0.197534|0.198312|0.500000| 529.466754 -2789.905633 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