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1.6770 1.9889 1.6740 1.7651 1.8669 2.1794 20.1799 6.2220 6.4297 6.4542 6.5235 6.8537 6.8703 6.9632 6.9491 7.0694 6.7616 7.2419 7.3458 7.4958 8.5103 9.2536 1.0780 2.4303 1.0750 7.9573 11.9433 24.9788 0.2384 6.5671 6.7964 8.0917 12.6833 1.7883 6.8442 1.0633 2.3744 11.6427 3.3334 1.2906 18.5198 13.1301 4.7841 0.1068 35.5658 15.5045 115.8894 21.5031 4.6122 1.2074 14.1414 3.4566 13.4107 3.5032 1.2164 5.2841 0.2240 25.9974 0.2471 2.0445 12.5727 9.1363 37.1123 3.3947 19.9268 24.8083 0.8348 32.6550 1.7608 33.6573 24.6744 18.6892 6.6119 352.9311 8.1907 0.7620 7.5543 2.5441 2.0967 32.4781 41.2969 451.7940 34.8418 9.2074 85.5139 23.7899 42.6508 10.8015 48.1984 37.0344 41.5066 25.6299 17.5407 18.5859 47.0384 0.1276 0.6617 0.3380 0.1790 0.2071 0.1513 2.4572 2.4270 0.0389 1.4949 0.0434 0.8373 0.2783 1.3317 1.3527 0.9065 1.6803 1.4384 4.3393 0.9952 11.3887 7.3350 0.5442 21.9780 9.0718 3.0523 5.2504 13.8032 2.3372 1.5096 10.4056 4.1784 11.5850 8.8537 1.9846 2.8351 6.2386 5.4776 0.8016 1.4188 9.8851 8.4106 4.3857 7.8996 2.8486 3.1214 4.1723 3.3808 3.7318 5.4640 6.3690 14.1400 1.6766 5.2834 11.3368 19.3595 6.0279 7.0166 5.8083 17.0962 10.6907 68.9686 95.8054 4.1681 142.7471 109.5157 72.7712 41.1423 83.7878 57.5047 43.6591 106.7751 87.4948 137.1096 126.1870 119.4940 76.3459 0.7054 0.7108 0.6714 0.6106 0.4360 0.4525 0.2601 0.3622 0.4197 0.7266 0.0829 0.3603 0.2022 0.7007 0.7066 0.7317 0.0824 0.7008 0.7491 0.7473 0.6025 0.1216 0.7294 0.5222 0.6047 0.3297 0.7140 0.6644 0.6713 0.5885 0.3500 0.2470 0.6779 0.4844 0.7459 0.5893 0.3298 0.7465 0.7487 0.2257 0.6155 0.6009 0.7289 0.6118 0.7489 0.2795 0.7353 0.4279 0.4134 0.1489 0.7480 0.4882 0.6852 0.7442 0.6655 0.7499 0.7473 0.7287 0.5996 0.2915 0.0382 0.4125 0.1068 0.0708 0.7365 0.6968 0.7455 0.7247 0.7376 0.1522 0.6492 0.2554 0.3009 0.1292 0.7498 0.8272 0.8309 0.8034 0.7582 0.6073 0.6231 0.4128 0.5318 0.5913 0.8416 0.1531 0.5298 0.3363 0.8240 0.8281 0.8451 0.1522 0.8241 0.8565 0.8553 0.7519 0.2168 0.8435 0.6861 0.7536 0.4960 0.8331 0.7983 0.8033 0.7409 0.5185 0.3961 0.8080 0.6527 0.8545 0.7416 0.4961 0.8548 0.8563 0.3683 0.7620 0.7507 0.8432 0.7591 0.8564 0.4369 0.8474 0.5994 0.5850 0.2592 0.8558 0.6561 0.8132 0.8533 0.7992 0.8571 0.8554 0.8431 0.7497 0.4514 0.0735 0.5841 0.1930 0.1322 0.8483 0.8213 0.8542 0.8404 0.8490 0.2641 0.7873 0.4069 0.4626 0.2288 0.8570 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 7 6 7 6 6 7 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 14.00307 12.00000 14.00307 12.00000 12.00000 14.00307 12.00000 12.00000 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 629.35751 3847.86350 3948.19224 0.99999 0.00274 0.00457 -0.00285 0.99973 0.02316 -0.00451 -0.02317 0.99972 1 0.13762 0.02251 0.02194 2.86759 0.46902 0.45711 76.07 113.05 180.35 207.73 320.00 330.51 426.78 478.13 514.43 522.29 620.62 661.46 691.38 760.16 812.25 883.21 1063.08 1113.85 1236.43 1256.37 1291.19 1378.27 1413.06 1424.74 1426.99 1449.79 1490.85 1503.10 1547.81 1590.78 1606.63 1645.20 1697.89 1715.02 1728.55 1759.02 1771.37 1801.61 1840.77 1870.39 1877.67 1891.35 1958.45 2012.56 2050.05 2069.31 2088.84 2118.77 2178.19 2183.33 2248.20 2274.63 2339.54 2353.96 2354.97 2361.06 2384.09 2412.73 2635.81 2679.39 4590.23 4618.83 4626.01 4654.52 4672.47 4677.62 4691.66 4706.05 4725.91 4744.11 4828.79 4842.25 4866.88 5334.78 5453.27 0.254497 0.265066 0.266010 0.217914 -512.560814 -512.550245 -512.549301 -512.597397 1.613148D-04 MUNgauss RevisionA2.1 retrievium 01-Jan-2023 GDB_13 Smiles: CC1(N)CN(C1)C1=NC2CC2C1 RHF 6-31G(d) (6D,10F) C1 165.126598 |X|Y|Z| 16.758456 15.074666 45.637479 22.590948 10 6 7 8 2 |36.858105| |12.474751|36.858105| |7.616054|13.130812|53.358707| |7.425240|12.316987|10.338570|36.858105| |6.261495|9.084340|7.958736|13.084604|53.358707| |7.428620|12.304229|10.338217|8.984918|17.751555|36.858105| |4.329599|5.602000|5.919414|7.645188|19.028339|7.543616|36.858105| |3.667673|4.564041|5.151509|6.565399|11.216079|5.263754|15.077356|53.358707| |2.928998|3.470401|4.101101|4.414998|7.380421|4.061093|8.677614|18.027392|36.858105| |2.734898|3.073913|3.582226|3.720846|6.314471|3.613975|6.642648|10.389450|12.748979|36.858105| |2.872455|3.358703|3.953943|3.948783|7.104169|4.211891|8.125907|10.813685|12.675266|12.658156|36.858105| |3.571135|4.312632|4.841341|4.928555|10.356324|6.103008|12.516663|10.943389|7.957586|7.387098|12.561754|36.858105| |17.519645|8.796159|9.336662|5.444703|6.873517|6.530201|3.727021|4.295909|2.616244|2.474522|2.632238|3.263892|0.500000| |17.557489|8.775815|7.554483|6.946312|8.950793|6.951165|4.579856|5.224374|3.075190|2.956924|3.038551|3.797605|0.300880|0.500000| |17.526294|8.806524|9.336640|6.533939|6.880835|5.448272|3.738821|4.546695|2.689348|2.503118|2.576285|3.076334|0.300919|0.301016|0.500000| |7.097800|9.367296|25.839124|5.640679|6.620944|6.666575|3.757820|4.428694|2.686698|2.401143|2.658574|3.250102|0.207793|0.143750|0.174684|0.500000| |6.937466|9.381476|25.843347|6.839392|6.711379|5.661728|3.821208|4.745677|2.793147|2.447710|2.634928|3.114832|0.169193|0.142083|0.202479|0.328842|0.500000| |5.526209|8.631620|10.037825|17.574370|12.194996|6.969386|6.942028|9.137397|4.519155|3.605129|3.878589|4.592282|0.122662|0.139874|0.144680|0.148608|0.193186|0.500000| |7.047524|8.430319|7.930673|17.582741|12.100942|6.337231|6.274634|8.103868|4.130160|3.612766|3.607742|4.266801|0.140367|0.199425|0.190991|0.128603|0.160691|0.298728|0.500000| |7.062020|8.429243|7.934796|6.335568|12.052630|17.557732|6.168031|6.035696|3.649574|3.443315|3.971818|5.775737|0.191212|0.199908|0.140592|0.157805|0.128118|0.140624|0.142684|0.500000| |5.546780|8.672606|10.118632|6.967206|12.095489|17.550951|6.784073|6.750608|3.995799|3.455559|4.216967|5.997020|0.145251|0.140129|0.123080|0.187078|0.150520|0.178161|0.140620|0.298002|0.500000| |2.604536|3.070392|3.768267|3.838789|5.947942|3.460139|6.156142|12.122030|17.729459|8.528754|8.368096|5.719689|0.065174|0.074675|0.067657|0.068787|0.072367|0.113757|0.100720|0.086295|0.096877|0.500000| |2.371258|2.621226|3.129897|3.093710|5.006342|3.008339|4.858656|7.553293|8.601745|17.693346|8.628922|5.418650|0.060344|0.070670|0.061087|0.058874|0.060018|0.084486|0.084375|0.080497|0.081068|0.208385|0.500000| |2.945072|3.220536|3.651344|3.913495|6.706499|3.750444|6.642992|9.705026|8.610485|17.684057|8.514177|6.877935|0.073340|0.090953|0.074633|0.068038|0.069515|0.101237|0.108819|0.101141|0.095784|0.171790|0.292048|0.500000| |2.529750|2.928324|3.562068|3.314156|5.677386|3.617036|5.785409|7.768525|8.400848|8.535337|17.724750|8.480533|0.065613|0.073345|0.063520|0.067546|0.066168|0.092020|0.084236|0.096214|0.103973|0.198446|0.211131|0.170542|0.500000| |3.646725|4.153885|4.561114|4.514733|9.349513|5.874224|8.798737|8.304720|5.973412|6.547048|8.664269|17.549214|0.093880|0.111590|0.086087|0.086932|0.081811|0.111761|0.112418|0.172218|0.150415|0.125915|0.138984|0.190959|0.184456|0.500000| |3.461646|4.279607|5.022414|4.569686|9.015253|6.286488|8.811773|8.465378|6.125312|5.427693|8.775145|17.528092|0.090271|0.098757|0.082507|0.095223|0.088001|0.121951|0.106694|0.164907|0.193398|0.136955|0.121656|0.138130|0.212509|0.301933|0.500000| 512.417943 -2641.942253 966.283733 -72.113772 -1235.354350 722.539036 -512.815314 2.000775 405800000000000B 41968220DFFFFFFD 4130018377777775 40F42C0000000000 C03FFFFFFFFFFFFD 418C71851FFFFFFF