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2.5956 1.9658 1.7071 1.7138 1.7159 2.0359 2.1881 23.9783 6.3294 6.4562 6.2905 6.5474 6.6624 6.8678 6.7763 6.9818 6.9922 6.7759 7.3580 7.5440 8.7954 8.6727 9.4349 2.7518 1.7015 0.8228 0.8074 2.8500 1.2772 17.5372 23.6905 1.3630 7.8649 5.5426 0.4769 2.3279 0.7137 1.5332 5.6993 4.8176 13.9632 20.6059 3.3668 23.3191 14.1226 23.5587 65.5638 36.6217 21.5884 58.4398 21.9024 3.7409 17.6128 8.9295 7.3798 21.4732 15.0081 6.5837 0.3909 10.1771 2.0828 0.3150 8.3000 6.6406 5.7833 3.9891 3.0444 15.1937 7.4015 19.9657 55.6908 6.0415 99.9076 7.5328 14.9538 0.5554 1.0756 3.9002 7.1517 4.3356 3.6039 55.2883 250.0440 74.9910 31.6643 40.3113 57.0206 42.3123 44.6096 39.0102 5.5547 53.1871 26.1477 10.4252 31.5302 1.2419 1.1201 1.5363 0.9717 0.2205 1.2798 1.0804 0.8071 0.5067 1.2803 1.2219 1.6584 1.1917 1.4338 2.7151 5.7292 1.4974 2.2563 2.4503 22.1119 1.6943 5.9153 4.4947 5.4957 5.5950 8.1505 2.9345 4.9766 4.7921 2.3693 4.7632 3.4814 7.4866 4.7196 8.1399 1.6961 3.7054 7.1873 1.3409 1.2556 4.8878 1.3924 4.2047 8.8873 1.6755 14.1813 2.9419 4.1231 5.7993 2.1279 8.6202 5.6107 1.0803 1.6032 4.4787 5.2285 0.7733 18.8902 9.4556 10.5583 4.5283 6.5731 31.7291 92.4711 40.0512 113.4497 87.5029 80.1205 88.0457 124.1420 72.2585 12.5391 96.5020 70.2079 98.9303 149.2385 88.3882 60.7091 0.7295 0.7034 0.7362 0.7136 0.6154 0.7236 0.7013 0.7230 0.1936 0.7416 0.6442 0.3555 0.3851 0.5558 0.5516 0.5446 0.0425 0.4126 0.2263 0.5087 0.7202 0.7440 0.6355 0.7440 0.5264 0.7138 0.7101 0.3296 0.3863 0.7483 0.7295 0.7365 0.7204 0.1345 0.7457 0.5632 0.6949 0.7469 0.7235 0.6175 0.7488 0.2844 0.3177 0.6716 0.4052 0.7318 0.7284 0.5112 0.7221 0.7435 0.4140 0.2699 0.3162 0.7420 0.7372 0.6994 0.7499 0.7410 0.6503 0.3176 0.4730 0.5992 0.0525 0.2619 0.3118 0.7466 0.1287 0.6204 0.7350 0.1066 0.4367 0.3709 0.3321 0.1198 0.7447 0.8436 0.8259 0.8481 0.8329 0.7619 0.8396 0.8244 0.8393 0.3244 0.8516 0.7836 0.5245 0.5560 0.7145 0.7110 0.7051 0.0815 0.5842 0.3691 0.6744 0.8374 0.8532 0.7772 0.8532 0.6897 0.8330 0.8305 0.4957 0.5573 0.8560 0.8436 0.8482 0.8375 0.2371 0.8543 0.7206 0.8200 0.8551 0.8395 0.7635 0.8564 0.4428 0.4822 0.8035 0.5768 0.8451 0.8429 0.6766 0.8386 0.8529 0.5856 0.4251 0.4804 0.8519 0.8487 0.8231 0.8571 0.8512 0.7881 0.4820 0.6422 0.7494 0.0998 0.4151 0.4754 0.8549 0.2281 0.7657 0.8473 0.1927 0.6079 0.5411 0.4986 0.2139 0.8537 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 6 6 6 6 6 7 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 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 1254.87360 1840.71668 2389.78227 0.99991 0.00550 0.01191 -0.00547 0.99998 -0.00268 -0.01192 0.00262 0.99993 1 0.06902 0.04705 0.03624 1.43819 0.98046 0.75519 93.49 187.80 265.03 343.28 374.61 399.89 429.06 490.31 521.34 611.11 660.76 691.97 754.05 898.49 982.08 1046.21 1113.70 1155.89 1218.00 1274.24 1280.32 1336.56 1394.30 1426.68 1448.06 1480.15 1499.92 1518.81 1559.62 1597.65 1612.26 1655.62 1666.06 1721.48 1748.22 1785.06 1790.10 1830.94 1840.31 1867.33 1922.68 1986.41 1999.01 2033.38 2059.30 2079.09 2117.24 2126.64 2152.04 2180.78 2205.86 2217.48 2229.99 2254.43 2363.27 2366.59 2392.02 2400.35 2648.84 2799.41 4527.77 4576.28 4606.58 4635.32 4640.85 4678.58 4682.68 4723.99 4726.09 4748.10 4856.28 4878.73 5361.50 5384.96 5503.79 0.257520 0.267248 0.268192 0.222645 -512.578237 -512.568510 -512.567566 -512.613112 1.527620D-04 MUNgauss RevisionA2.1 retrievium 07-Feb-2023 GDB_13 Smiles: CC1C(N)CC2C1C1CN1C2=N RHF 6-31G(d) (6D,10F) C1 165.126598 |X|Y|Z| 24.151416 30.100136 16.561388 22.919366 9 6 7 8 1 |36.858105| |12.473878|36.858105| |7.337339|12.381778|36.858105| |6.431861|7.746539|13.095585|53.358707| |4.996859|7.975760|12.453030|10.636751|36.858105| |4.970911|7.716300|7.850494|8.673709|12.392254|36.858105| |7.265214|12.260949|7.759590|8.499663|7.719709|12.274305|36.858105| |6.207030|7.219002|5.638290|7.813176|5.375548|7.869776|12.477402|36.858105| |4.222680|4.815111|4.158569|5.772272|4.386366|6.537351|7.488573|12.982462|36.858105| |4.553282|5.347102|5.102801|7.800660|5.326694|7.829773|7.742849|13.127079|13.014381|53.358707| |4.228694|5.512464|5.925771|8.475331|7.448816|12.499298|7.800499|8.214999|7.916612|18.262958|36.858105| |3.404852|4.223258|4.843334|7.163787|6.208384|7.793486|5.230722|5.404536|5.603012|10.943605|15.264927|53.358707| |17.530040|8.813179|6.645592|7.843686|4.489727|4.148231|5.375339|4.614168|3.414917|5.025348|3.560193|4.079379|0.500000| |17.536554|8.788047|5.401464|6.537544|4.190072|4.425074|6.653845|5.945000|4.216168|5.719633|3.795470|4.182949|0.302313|0.500000| |17.586219|8.730967|6.608204|9.655349|4.603775|4.692282|6.459977|6.610503|4.409810|6.788061|4.368417|4.806676|0.301606|0.301993|0.500000| |8.995622|17.500976|9.018955|7.729394|7.143986|6.547452|8.963544|5.489624|4.097951|5.829334|4.552268|4.988224|0.217926|0.213976|0.173913|0.500000| |6.414945|8.756211|17.456898|12.184337|8.759294|5.643422|5.615602|4.318172|3.372094|5.377856|4.477185|5.332818|0.186933|0.134891|0.155852|0.225077|0.500000| |4.826148|5.718717|9.327095|25.896824|7.322509|5.674755|5.013602|4.700354|3.774763|6.929345|5.894695|7.545362|0.125878|0.106656|0.144587|0.128293|0.211476|0.500000| |6.851968|6.815360|9.303415|25.904762|5.727702|4.901408|5.209891|5.010003|3.744197|6.522816|4.816756|5.705315|0.181781|0.138281|0.226632|0.143919|0.221725|0.327967|0.500000| |4.517147|6.946900|8.872685|7.718666|17.541062|8.811682|6.462122|4.457780|3.788555|5.786377|5.521835|6.595587|0.117161|0.109187|0.111047|0.206077|0.221741|0.149726|0.127823|0.500000| |4.065192|5.656795|8.651840|9.825291|17.587867|8.722513|5.626109|4.521839|3.921418|6.670831|7.119771|9.529288|0.104509|0.096181|0.108960|0.142377|0.196984|0.222687|0.148212|0.302035|0.500000| |4.071544|5.828291|5.701696|6.410075|8.765169|17.578356|8.596236|6.122427|5.934522|8.377861|8.948963|9.284191|0.097454|0.105701|0.105469|0.154324|0.127128|0.122076|0.106871|0.223661|0.196016|0.500000| |6.164886|8.809042|5.753244|6.333737|5.988579|8.639069|17.557854|8.900955|6.813522|8.076334|5.892401|5.885054|0.133153|0.177542|0.146374|0.233794|0.129026|0.109179|0.113817|0.157948|0.127254|0.220995|0.500000| |6.972590|6.626461|5.116620|7.492260|4.473115|5.659827|8.435947|17.745100|8.658236|12.092120|5.921459|5.951030|0.139840|0.190823|0.231218|0.140138|0.113428|0.123261|0.144404|0.105705|0.107230|0.127891|0.188365|0.500000| |3.700131|3.941215|3.458301|4.928459|3.541890|4.788275|5.425348|8.583277|17.719924|12.109767|5.763751|6.245641|0.084954|0.104849|0.109789|0.095143|0.080482|0.090982|0.092028|0.086834|0.090408|0.124156|0.143242|0.208173|0.500000| |3.779032|4.490860|3.915187|5.157178|4.401974|6.817140|7.063385|8.669194|17.675361|11.847387|7.437186|7.513361|0.087045|0.105752|0.104899|0.111824|0.089698|0.095791|0.092282|0.109318|0.109086|0.195419|0.198860|0.171111|0.292316|0.500000| |3.133890|3.682742|4.104670|6.387323|4.792018|5.784644|4.459638|5.007515|5.438343|10.692388|10.268645|25.781392|0.076945|0.079434|0.092589|0.088731|0.094610|0.137668|0.108421|0.108101|0.146567|0.143800|0.104671|0.117435|0.131466|0.142407|0.500000| 512.446713 -2736.889173 1013.821533 -72.119646 -1282.740574 769.904815 -512.835759 2.000759 4067800000000000 4198A7A21BFFFFFD 41318845C4444442 40EDAE3FFFFFFFFF 4024000000000000 416096655FFFFFFF