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1.6760 1.6859 1.7103 2.9662 6.2752 12.8534 18.8237 6.3603 6.2754 6.3187 6.3722 6.7232 6.8365 6.9234 6.9487 7.0375 7.1199 7.1499 7.1070 7.2919 8.5659 9.3701 0.8469 0.5510 1.7831 0.3231 4.7012 12.8431 11.8244 8.5007 0.1616 0.5911 1.4593 2.2960 8.4763 0.6705 4.4105 3.5555 7.7164 2.4013 7.3205 2.6898 5.7319 1.7379 0.1523 25.6047 7.0752 76.9184 60.6441 14.8770 2.4816 5.0444 10.4732 1.0314 2.1098 6.2498 3.0626 2.5898 23.1333 32.1091 38.6459 21.3116 11.9868 9.0908 2.0167 3.7704 3.5805 1.7795 10.3046 7.8913 9.7766 2.8537 4.4282 6.1413 3.0877 2.7333 3.8425 5.5567 31.5534 17.7513 45.8953 2.0316 20.5232 37.9556 41.6773 52.7536 14.8953 29.9160 37.0364 39.7724 31.9169 36.0508 12.8937 8.9211 30.5383 0.1666 1.7544 0.5350 1.1550 0.4254 0.1212 0.4275 1.6079 2.1133 0.8880 2.5444 0.7282 3.2667 0.7628 2.4127 2.0722 1.3328 5.0097 2.3270 2.4626 1.7513 4.3973 7.0193 4.9369 1.0447 3.1810 1.5650 8.4913 2.5948 1.4537 5.1758 4.6374 2.2191 1.4370 1.1973 3.4147 8.7908 2.2678 7.4679 4.2634 3.8283 6.4140 2.8973 4.3317 9.7214 1.6652 3.9481 6.6627 2.0835 3.3561 3.6680 20.7119 25.5114 19.6839 22.4223 6.8878 13.0177 11.8152 29.8119 44.6635 22.7687 38.3692 27.9437 153.7427 71.9331 227.3371 60.2208 90.1694 65.9785 71.8470 64.2123 31.5633 70.1249 67.1368 139.6614 89.3665 59.8034 0.7119 0.5623 0.7388 0.6197 0.7018 0.6902 0.7247 0.7149 0.6753 0.4054 0.7499 0.4548 0.3479 0.2578 0.6764 0.4072 0.6138 0.4040 0.7351 0.1548 0.0137 0.0734 0.3723 0.4592 0.6641 0.6166 0.7247 0.5752 0.4509 0.7490 0.1718 0.3558 0.7225 0.7037 0.7314 0.6762 0.4997 0.1743 0.2024 0.6643 0.4556 0.7475 0.7462 0.6799 0.2744 0.4377 0.7248 0.4808 0.7042 0.7429 0.6640 0.7088 0.7489 0.5841 0.7428 0.7443 0.2620 0.0628 0.3747 0.3188 0.5313 0.0563 0.0589 0.0495 0.5920 0.7412 0.6637 0.7441 0.7494 0.7465 0.6266 0.7483 0.1751 0.1216 0.7496 0.8317 0.7199 0.8498 0.7652 0.8248 0.8167 0.8404 0.8337 0.8062 0.5770 0.8571 0.6253 0.5162 0.4099 0.8070 0.5788 0.7607 0.5755 0.8473 0.2681 0.0271 0.1367 0.5426 0.6294 0.7981 0.7628 0.8404 0.7303 0.6215 0.8565 0.2932 0.5249 0.8389 0.8261 0.8449 0.8068 0.6664 0.2968 0.3367 0.7983 0.6260 0.8555 0.8546 0.8094 0.4306 0.6089 0.8405 0.6494 0.8264 0.8525 0.7981 0.8296 0.8564 0.7375 0.8524 0.8534 0.4152 0.1183 0.5451 0.4835 0.6939 0.1066 0.1113 0.0943 0.7437 0.8514 0.7979 0.8533 0.8568 0.8549 0.7705 0.8560 0.2980 0.2169 0.8569 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 1321.02698 2248.25156 2984.16627 0.99999 0.00428 0.00168 -0.00429 0.99996 0.00795 -0.00165 -0.00795 0.99997 1 0.06557 0.03853 0.02902 1.36617 0.80273 0.60477 120.43 158.62 170.30 244.28 308.70 334.72 376.47 394.77 408.79 476.03 497.74 528.39 541.58 579.55 621.13 684.48 709.87 822.47 944.66 964.88 1056.65 1121.77 1128.39 1236.56 1264.27 1354.13 1359.27 1448.76 1504.78 1516.93 1562.88 1612.49 1652.80 1676.29 1703.01 1732.93 1739.78 1820.02 1833.55 1911.20 1947.99 1973.07 2044.52 2088.74 2198.25 2238.38 2252.95 2259.26 2265.38 2332.35 2334.10 2340.83 2355.71 2363.22 2367.41 2377.60 2618.99 2642.70 2704.79 2723.13 4594.65 4601.31 4617.87 4626.11 4635.33 4671.79 4702.72 4721.58 4732.73 4759.88 4779.71 4795.05 4830.44 5354.12 5483.45 0.250907 0.262685 0.263629 0.214165 -512.553335 -512.541558 -512.540614 -512.590078 1.659031D-04 MUNgauss RevisionA2.1 retrievium 14-Feb-2023 GDB_13 Smiles: CCC1=NN=C(C)C=CC1(C)N RHF 6-31G(d) (6D,10F) C1 165.126598 |X|Y|Z| 34.786378 25.724582 15.339594 23.943656 7 6 7 5 2 |36.858105| |12.491334|36.858105| |7.433057|12.546857|36.858105| |6.971688|8.049206|15.135082|53.358707| |4.687541|5.170779|8.140910|19.019344|53.358707| |3.837684|4.371352|6.537197|11.235989|20.493887|36.858105| |3.002774|3.263129|4.343207|7.084592|10.949099|12.643046|36.858105| |3.708206|4.487219|6.514926|9.009359|10.616484|12.958580|7.522280|36.858105| |4.010374|5.349371|7.885202|8.796993|8.576762|7.733870|5.144739|14.379192|36.858105| |4.773597|7.216045|12.342592|10.454270|8.819786|6.426780|4.410680|7.619755|12.551412|36.858105| |4.303766|6.563216|7.384570|6.873564|5.830132|4.263794|3.284264|5.074556|7.655623|12.387604|36.858105| |3.915756|5.196930|7.803915|8.763061|8.776069|6.330429|4.719128|6.336620|7.807286|13.040416|7.707455|53.358707| |17.599555|8.792871|6.716277|9.599562|6.635188|4.036553|3.155523|3.889112|4.031063|4.434623|3.877568|4.935719|0.500000| |17.601218|8.791984|6.719392|9.556052|6.611966|3.803783|3.036328|3.487332|3.665138|4.426686|3.884602|5.316020|0.303087|0.500000| |17.539101|8.867017|5.466764|6.813980|5.038678|3.166202|2.568823|3.131787|3.415117|3.984043|3.865755|4.537240|0.300594|0.300504|0.500000| |8.877156|17.524237|8.939342|8.439289|6.016049|4.014356|3.047721|4.423522|5.468565|6.655982|6.856013|6.248939|0.210962|0.173293|0.215359|0.500000| |8.870399|17.515107|8.927478|8.392827|5.989541|3.782369|2.937824|3.857454|4.647537|6.623700|6.899587|7.065326|0.173229|0.210505|0.215460|0.305676|0.500000| |2.954476|3.108181|4.030534|6.808526|10.574361|8.938382|17.628879|5.536185|4.209047|3.900897|2.972969|5.827791|0.085925|0.085293|0.070241|0.079115|0.078542|0.500000| |2.791827|2.979136|3.795495|6.062885|8.378683|8.865966|17.519585|6.774234|4.627092|3.811986|2.962992|5.258129|0.083163|0.077262|0.067216|0.079170|0.074002|0.299857|0.500000| |2.703561|2.996869|3.927793|5.989920|8.402656|8.885399|17.535592|6.784478|4.980116|4.283149|3.265719|6.595488|0.077288|0.075778|0.065288|0.078465|0.076830|0.299494|0.301981|0.500000| |3.186424|3.700931|4.852450|6.770025|7.841612|8.737701|6.958371|17.683795|9.162203|5.481140|4.175656|6.497281|0.094311|0.083058|0.076791|0.104416|0.089746|0.140579|0.202050|0.179533|0.500000| |3.570959|4.673123|5.909225|6.640934|6.365156|5.547387|4.184012|9.165440|17.675938|8.538443|7.421894|7.996613|0.099918|0.089257|0.087691|0.142245|0.115772|0.096895|0.109885|0.115336|0.221755|0.500000| |4.462723|6.797856|6.649729|6.362541|5.289575|3.889013|3.025186|4.741926|6.946583|8.656581|17.573076|7.564099|0.113420|0.106747|0.114401|0.232263|0.187633|0.076051|0.077938|0.082231|0.112694|0.208637|0.500000| |4.385175|6.603531|6.626540|6.363918|5.325228|3.723822|2.954878|4.113801|5.527769|8.729525|17.573024|9.450144|0.104986|0.112587|0.111972|0.178481|0.225933|0.076429|0.073772|0.081555|0.095838|0.145301|0.301006|0.500000| |3.461185|4.783543|5.444579|5.637930|5.136998|3.928057|3.161540|4.772485|6.993416|8.869024|17.538120|9.616798|0.088923|0.088817|0.088041|0.139000|0.138660|0.078763|0.079674|0.090141|0.113374|0.206653|0.302309|0.302177|0.500000| |3.298542|4.251188|5.725508|6.640491|6.865582|5.336613|4.329864|5.715286|7.071579|9.347613|7.230661|25.873257|0.085861|0.090553|0.080448|0.109718|0.119885|0.107639|0.100644|0.130480|0.127038|0.162178|0.145412|0.177856|0.217251|0.500000| |4.021548|5.273125|7.191047|8.119053|7.667088|5.094827|4.010738|4.860626|5.737490|9.323391|7.005601|25.869650|0.099849|0.114886|0.095951|0.124315|0.157228|0.106140|0.092736|0.112874|0.107110|0.129331|0.142293|0.205066|0.172836|0.326712|0.500000| 512.306792 -2665.579497 977.960697 -71.975562 -1247.287571 734.483326 -512.804244 2.000971 400FFFFFFFFFFFF6 419479623FFFFFFD 412D1E6999999995 40755FFFFFFFFFFF 4000000000000000 41134CA000000000