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1.6669 1.7898 1.9576 2.2063 17.7682 8.9590 17.7042 6.2355 6.2387 6.5693 6.2843 6.4705 6.6504 6.8187 6.9951 7.0473 7.0637 7.2322 7.6520 8.6096 9.0035 9.3878 0.2170 5.0141 1.8691 2.4561 0.5278 0.1724 0.3769 3.4500 21.9865 0.9416 21.0985 9.2167 27.5707 9.4423 2.9721 6.1382 1.5324 11.1980 8.3472 10.6579 10.3297 3.8434 73.7039 14.4750 86.6797 6.8472 12.1462 85.0912 56.3648 2.4406 8.8648 17.6978 8.6600 1.8707 45.9876 9.3074 16.1124 6.8720 32.2306 39.0022 8.8058 34.9595 6.3959 5.6417 92.5977 0.7589 38.4089 6.3129 50.8186 8.0995 33.0709 7.1303 64.4440 5.4731 5.3980 43.3621 49.6042 291.1010 1.0782 90.4386 56.7666 100.7247 48.9759 31.8086 67.6308 37.0671 29.8202 5.8373 22.4648 11.5741 3.0895 21.0741 0.6580 0.9111 1.1652 1.4001 3.9777 2.4713 5.4403 1.1000 0.5602 1.0749 1.6049 0.9895 1.0313 1.6624 1.2012 1.1993 1.9336 2.5686 4.1058 3.3582 3.7928 2.0236 11.6133 6.0922 12.1914 1.2522 1.4210 3.2319 5.3104 4.6269 3.2452 2.6494 18.5913 4.8362 6.1476 3.0358 2.0450 1.3219 1.2429 8.2511 6.4423 8.2148 4.3180 1.5642 9.2185 24.4680 7.4690 2.4178 7.4375 1.6980 6.3132 4.5262 15.8663 13.7152 22.3293 10.1052 15.4460 18.0513 19.5401 6.5714 7.6642 28.6682 97.8061 47.7068 175.7872 100.3588 123.8232 124.2658 119.0620 79.1495 50.0909 19.0742 113.1150 51.9006 65.8221 130.5452 110.4030 102.8075 0.6966 0.7124 0.7415 0.7248 0.7273 0.7276 0.7321 0.7473 0.4844 0.5770 0.7139 0.3618 0.7168 0.4822 0.4472 0.4095 0.7489 0.1237 0.6807 0.5983 0.7492 0.1487 0.6963 0.5912 0.4038 0.2143 0.3530 0.5475 0.7492 0.3731 0.3422 0.6481 0.5229 0.7423 0.6452 0.6663 0.7096 0.5451 0.6992 0.5227 0.7483 0.5669 0.4055 0.7166 0.7461 0.4444 0.4652 0.7317 0.7078 0.4873 0.2979 0.6859 0.5726 0.7214 0.6302 0.6891 0.7492 0.2525 0.1870 0.2762 0.3050 0.1364 0.6794 0.0596 0.1939 0.3236 0.7455 0.5329 0.3689 0.1203 0.5658 0.6685 0.1409 0.3204 0.6460 0.8212 0.8320 0.8515 0.8405 0.8421 0.8423 0.8453 0.8554 0.6527 0.7318 0.8330 0.5313 0.8350 0.6507 0.6180 0.5811 0.8565 0.2202 0.8100 0.7487 0.8566 0.2590 0.8210 0.7431 0.5753 0.3529 0.5218 0.7076 0.8566 0.5435 0.5099 0.7865 0.6867 0.8521 0.7844 0.7997 0.8302 0.7056 0.8230 0.6865 0.8560 0.7236 0.5770 0.8349 0.8546 0.6153 0.6350 0.8451 0.8289 0.6553 0.4590 0.8137 0.7282 0.8382 0.7732 0.8159 0.8566 0.4032 0.3150 0.4328 0.4675 0.2400 0.8091 0.1124 0.3248 0.4890 0.8542 0.6953 0.5390 0.2147 0.7227 0.8013 0.2470 0.4853 0.7849 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 6 7 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 12.00000 14.00307 12.00000 14.00307 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 1072.21481 3278.15531 3866.17484 1.00000 0.00262 -0.00051 -0.00261 0.99993 0.01160 0.00054 -0.01160 0.99993 1 0.08078 0.02642 0.02240 1.68319 0.55054 0.46680 46.98 61.69 81.67 133.15 178.64 230.56 266.89 336.04 383.78 408.23 451.11 468.33 512.54 577.70 627.62 761.79 801.52 862.41 975.00 1086.36 1127.94 1171.96 1263.91 1303.89 1348.11 1426.55 1469.26 1517.17 1560.45 1569.45 1615.40 1630.20 1636.56 1681.42 1738.33 1766.43 1802.05 1846.92 1902.69 1912.56 1937.89 1963.45 2073.80 2088.51 2147.85 2159.84 2179.62 2255.43 2292.19 2297.93 2322.20 2348.87 2354.67 2362.75 2392.24 2399.98 2634.43 2685.18 2705.04 2745.61 4517.44 4547.21 4572.76 4600.54 4603.85 4632.94 4663.97 4759.12 4778.10 4800.26 4814.36 4905.84 5365.79 5423.04 5489.83 0.252341 0.264979 0.265923 0.211999 -512.586777 -512.574139 -512.573195 -512.627119 1.808620D-04 MUNgauss RevisionA2.1 retrievium 23-Nov-2022 GDB_13 Smiles: CC1=C(CN)CN(CC=C)C1=N RHF 6-31G(d) (6D,10F) C1 165.126598 |X|Y|Z| 23.433274 14.400032 42.218542 24.241894 5 6 7 4 1 |36.858105| |12.703747|36.858105| |7.413772|14.355591|36.858105| |5.793054|7.387916|12.629431|36.858105| |5.955354|6.221825|7.714788|13.104083|53.358707| |5.005195|8.190066|12.626402|7.320617|6.879944|36.858105| |5.133544|8.304697|8.263409|5.098229|5.496821|13.276462|53.358707| |3.783398|5.161348|5.137000|3.754233|4.261737|7.499736|17.956253|36.858105| |3.320160|4.284125|4.304741|3.340801|3.972415|5.796839|10.479572|12.622341|36.858105| |2.990011|3.621410|3.480534|2.799109|3.461027|4.238386|7.398411|7.619947|14.458462|36.858105| |7.318699|12.745308|8.307203|5.033744|5.824727|8.209386|18.943888|7.693715|5.743313|4.753151|36.858105| |6.164882|7.618738|5.411164|3.823445|4.709797|5.403364|11.178014|6.638687|5.320865|4.918033|15.090834|53.358707| |17.527091|8.928957|5.851225|4.732366|6.340691|4.380008|6.393276|3.600039|3.084484|2.820302|6.626645|8.393762|0.500000| |17.525182|8.902409|5.837487|4.727270|6.995371|4.355545|6.304632|3.590606|3.298392|3.062959|6.574425|8.391142|0.302357|0.500000| |17.664709|8.896198|6.913427|6.484707|10.280173|4.534649|5.850718|3.267414|2.925423|2.633042|5.433666|6.263988|0.299966|0.301413|0.500000| |4.435384|5.628362|8.997785|17.448367|12.173641|7.278167|6.521713|3.704526|3.378027|2.792383|4.377153|4.630401|0.104761|0.106620|0.132176|0.500000| |5.358972|6.295906|8.961328|17.534083|12.559370|6.047312|6.145690|3.427330|2.979003|2.530795|4.495488|4.805715|0.130586|0.118347|0.170467|0.304043|0.500000| |5.538689|5.903454|7.044651|9.362177|25.881132|4.967470|5.495067|3.176116|3.067222|2.683943|4.261014|4.735225|0.118698|0.143713|0.180583|0.217101|0.181909|0.500000| |4.663122|4.733102|5.709240|9.372999|25.884603|4.193344|4.623092|2.738213|2.575944|2.268078|3.514623|3.994306|0.107873|0.114927|0.161573|0.218872|0.225453|0.327662|0.500000| |4.231532|6.167914|8.800050|6.610267|6.091017|17.472899|12.352338|6.530219|4.926173|3.708918|6.148337|6.100779|0.108027|0.101403|0.110075|0.194002|0.169727|0.117601|0.108292|0.500000| |4.253187|6.236864|8.850883|6.547581|6.619346|17.466306|12.290466|6.706052|6.170880|4.413925|6.251257|6.206429|0.102249|0.108262|0.110259|0.203899|0.144168|0.140953|0.114464|0.301890|0.500000| |3.678916|4.743845|4.403467|3.300535|3.851949|5.646550|12.660214|17.641017|8.925530|7.270653|7.321589|10.239847|0.100964|0.098024|0.086943|0.088453|0.085825|0.079078|0.069235|0.142601|0.137904|0.500000| |3.322285|4.409016|4.671182|3.605395|4.012785|7.033674|12.610392|17.517697|8.915975|5.948890|5.792312|6.805648|0.088857|0.086132|0.082201|0.101789|0.093572|0.081912|0.072981|0.197699|0.177427|0.302109|0.500000| |3.163512|4.076667|4.346549|3.489416|4.138010|5.976218|9.096688|8.613373|17.647359|9.189656|4.983039|5.985318|0.080145|0.086989|0.079441|0.101469|0.084872|0.090086|0.074980|0.140945|0.200206|0.171847|0.207826|0.500000| |2.968377|3.503845|3.251464|2.614996|3.255409|3.822504|6.872782|6.927329|9.103474|17.704351|4.708383|7.211364|0.079631|0.084869|0.071784|0.071228|0.066769|0.069282|0.059372|0.094547|0.105599|0.218490|0.150680|0.173882|0.500000| |2.687026|3.162929|3.081668|2.565911|3.238795|3.639690|5.889172|5.466932|9.098529|17.705681|3.901692|5.442860|0.069973|0.077410|0.066911|0.071837|0.064291|0.070569|0.059562|0.089426|0.108666|0.143261|0.128827|0.219302|0.288867|0.500000| |7.188220|7.344798|4.974044|3.683326|4.735242|4.554422|8.209025|4.934260|4.227941|4.042674|10.165151|25.881711|0.210729|0.213402|0.141960|0.089218|0.095526|0.096714|0.082004|0.107283|0.108993|0.150515|0.110539|0.101616|0.120620|0.095794|0.500000| 512.338125 -2607.377295 948.985955 -72.051914 -1218.105129 705.266010 -512.839119 2.000978 400FFFFFFFFFFFEA 419928C723FFFFFD 4131E41BD5555553 40667FFFFFFFFFFF 4000000000000000 40BEECFFFFFFFFFF