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1.6391 2.1516 1.7060 1.7782 1.7690 9.3031 10.8945 15.4145 5.9672 6.1184 6.4065 6.2312 6.5340 6.6263 6.7796 6.8229 6.9756 7.0303 7.1550 7.1028 7.3240 7.6908 8.9237 0.4386 0.2802 0.5416 0.8776 0.0427 0.0940 2.6895 0.7220 0.0365 3.9671 2.8915 0.2198 9.6297 3.6144 0.4914 13.1670 2.7813 2.4076 2.9690 37.8756 4.5053 1.4653 4.8422 35.5010 31.2390 49.5920 3.0778 17.6928 5.3042 6.7153 17.9421 1.6335 4.9935 4.6384 5.1945 2.0142 10.0517 3.6226 2.1243 5.9680 1.2204 6.1754 1.4798 1.1978 0.3843 10.7791 1.4775 83.3460 19.9122 19.5336 0.2297 2.7875 7.8629 17.7880 6.0764 0.2775 1.9994 11.2335 11.6062 0.9207 63.5081 98.7704 25.9012 51.1464 30.9937 59.2830 51.1423 41.6795 27.2568 16.2557 29.3379 11.5259 21.0318 24.6334 0.6309 1.2092 4.5554 2.3152 2.4569 1.3856 1.7756 2.1486 1.0712 5.9790 1.3268 2.8578 4.9682 0.9802 6.1722 0.9815 4.0677 6.5111 4.6627 9.4546 8.2200 5.1422 9.1836 7.3381 0.7903 15.2045 6.2910 0.2569 2.0608 1.2031 3.7119 6.1862 4.2672 13.1476 3.4783 2.3335 3.0825 20.3364 11.9780 5.2576 24.9652 3.1433 10.9902 1.6643 33.0352 10.4407 15.2755 2.6210 1.9807 3.8497 19.1435 7.9413 43.0197 15.9832 5.1938 13.8832 9.9951 31.6328 17.1824 497.4071 72.8010 82.3981 114.0824 89.4895 164.8496 32.7376 127.9170 135.9902 66.2391 57.0429 24.4876 81.6316 141.1064 112.8762 102.5570 109.5287 0.7350 0.7499 0.6923 0.6832 0.7494 0.7377 0.5108 0.3471 0.2029 0.6640 0.3923 0.7428 0.6633 0.7360 0.5438 0.4247 0.3900 0.7000 0.6679 0.2501 0.7297 0.4122 0.4114 0.6714 0.4401 0.7500 0.5362 0.6433 0.4841 0.4538 0.7120 0.5502 0.4314 0.7071 0.7495 0.5225 0.5015 0.5958 0.5531 0.2778 0.2102 0.7443 0.7345 0.3357 0.4825 0.4505 0.6709 0.6266 0.7475 0.5517 0.7200 0.3275 0.7498 0.6014 0.7280 0.7500 0.5846 0.3949 0.2926 0.2676 0.2211 0.2765 0.2541 0.0449 0.4573 0.2502 0.7075 0.4360 0.7440 0.7477 0.3011 0.1458 0.3534 0.5872 0.2982 0.8473 0.8571 0.8182 0.8118 0.8568 0.8491 0.6762 0.5153 0.3373 0.7981 0.5635 0.8524 0.7976 0.8479 0.7045 0.5962 0.5611 0.8235 0.8009 0.4002 0.8437 0.5838 0.5830 0.8034 0.6112 0.8571 0.6981 0.7829 0.6524 0.6243 0.8318 0.7098 0.6028 0.8284 0.8568 0.6864 0.6680 0.7467 0.7123 0.4348 0.3473 0.8534 0.8469 0.5026 0.6509 0.6212 0.8030 0.7704 0.8555 0.7111 0.8372 0.4934 0.8570 0.7511 0.8426 0.8571 0.7378 0.5662 0.4527 0.4222 0.3622 0.4332 0.4052 0.0859 0.6276 0.4002 0.8287 0.6072 0.8532 0.8556 0.4628 0.2545 0.5222 0.7399 0.4594 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 6 6 6 6 6 6 7 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 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 687.25157 3583.80016 4169.11241 1.00000 0.00071 -0.00298 -0.00072 0.99998 -0.00611 0.00297 0.00611 0.99998 1 0.12603 0.02417 0.02078 2.62603 0.50358 0.43288 116.15 171.26 225.13 240.35 259.76 334.65 393.57 446.34 543.68 599.56 633.47 680.79 723.22 768.07 842.47 867.11 966.27 1066.44 1120.99 1210.21 1298.35 1319.92 1369.60 1391.91 1428.14 1532.66 1555.92 1572.59 1587.71 1621.60 1642.83 1647.63 1671.20 1711.66 1720.90 1774.41 1787.89 1843.57 1865.51 1915.27 1971.75 1995.06 2022.82 2079.54 2084.14 2129.28 2149.56 2182.03 2230.85 2250.29 2258.09 2286.87 2339.30 2341.36 2358.34 2364.15 2379.83 2598.84 2707.61 2722.31 4404.85 4470.76 4583.76 4587.79 4606.99 4629.12 4651.86 4676.90 4719.76 4790.33 4798.25 4814.58 4847.26 4919.05 5399.77 0.254646 0.265023 0.265967 0.218850 -479.409177 -479.398801 -479.397857 -479.444974 1.580312D-04 MUNgauss RevisionA2.1 retrievium 29-Sep-2022 GDB_13 Smiles: CC1=CC2CC(C=C)=CC2NC1 RHF 6-31G(d) (6D,10F) C1 161.120450 |X|Y|Z| 20.892680 45.525188 9.948268 21.151011 9 6 7 8 1 |36.858105| |12.642754|36.858105| |7.652014|14.383274|36.858105| |4.933150|7.807226|12.684571|36.858105| |3.715284|5.001300|7.117373|12.418601|36.858105| |3.121489|4.096154|5.037287|8.101879|12.472041|36.858105| |2.524464|3.119351|3.680997|5.068538|7.199736|12.992769|36.858105| |2.316910|2.775507|3.299546|4.249439|6.142602|7.675971|14.396710|36.858105| |3.343939|4.529724|5.155766|8.148774|8.093895|14.321531|7.675876|5.150302|36.858105| |4.517219|6.949995|7.727737|12.520966|7.980246|8.189880|5.082059|3.976677|12.637996|36.858105| |4.946069|7.602929|6.696359|7.935674|5.196585|5.285848|3.833875|3.135117|7.405074|13.171040|53.358707| |7.476218|12.513598|7.628044|6.622531|4.431766|4.091833|3.123086|2.688133|5.004174|8.013616|17.727998|36.858105| |17.512435|8.847813|5.926800|4.240252|3.350944|2.900852|2.378540|2.182480|3.140830|4.170800|6.184335|6.813233|0.500000| |17.518292|8.852027|5.962323|4.267402|3.258176|2.821975|2.323472|2.135253|3.042330|3.968834|6.246658|6.721268|0.302670|0.500000| |17.581575|8.850218|7.258332|4.622516|3.667588|2.989368|2.454995|2.301859|3.081362|3.990928|5.574168|5.466009|0.301170|0.301120|0.500000| |7.025227|9.120485|17.670041|8.478281|6.385568|4.384377|3.390446|3.178612|4.211532|5.538683|6.613854|5.470703|0.151549|0.153485|0.221256|0.500000| |4.452271|6.563875|9.023915|17.523510|9.029984|7.196819|4.872749|4.102475|7.296931|9.091034|10.214322|5.969963|0.104750|0.113761|0.115905|0.191337|0.500000| |3.684952|4.762261|6.561666|8.683380|17.486967|8.797490|6.169366|5.682749|6.478290|6.718120|6.183891|4.128862|0.094798|0.087702|0.102970|0.174132|0.174370|0.500000| |3.387059|4.321135|6.045619|8.669656|17.561835|8.690305|6.592653|6.428809|5.927556|5.702549|5.789153|3.757517|0.083900|0.084296|0.095527|0.166789|0.221586|0.301736|0.500000| |2.321530|2.831527|3.211599|4.261620|5.329772|8.814513|17.668511|9.192357|7.063429|4.582308|4.959466|2.933538|0.061383|0.060063|0.062070|0.081525|0.116522|0.131218|0.135626|0.500000| |2.421393|2.882127|3.518368|4.429074|6.774350|6.884390|9.049827|17.716529|4.657868|3.886083|4.164721|2.697614|0.062908|0.061520|0.067948|0.097099|0.116895|0.181007|0.217857|0.173620|0.500000| |2.049453|2.402709|2.782264|3.438410|4.561803|5.515100|9.102269|17.722782|4.165852|3.298735|3.687871|2.351586|0.054039|0.052977|0.056604|0.074988|0.093690|0.120588|0.132671|0.220282|0.289555|0.500000| |2.938895|3.803468|4.081794|5.667623|5.610343|8.903435|6.776802|4.615464|17.701622|8.298854|8.712026|4.396043|0.078134|0.075790|0.074876|0.095320|0.150840|0.134603|0.125930|0.204230|0.111840|0.109580|0.500000| |4.603710|6.738907|7.133773|8.899339|7.009684|6.844629|4.619624|3.745054|9.026204|17.346726|12.366641|7.457914|0.124317|0.108238|0.113364|0.149110|0.176071|0.193774|0.140221|0.116207|0.102867|0.087296|0.190088|0.500000| |4.174926|5.701646|5.017665|5.785851|4.339062|4.712927|3.603873|2.933847|6.775353|9.339762|25.889561|9.404884|0.111849|0.109935|0.097137|0.108559|0.154183|0.108753|0.100499|0.098766|0.078091|0.071717|0.185330|0.214232|0.500000| |6.986069|8.915375|5.897751|5.167848|3.676106|3.455871|2.747678|2.398712|4.123990|5.785230|12.465141|17.531950|0.174959|0.205443|0.141434|0.128286|0.141390|0.094562|0.090392|0.072725|0.066710|0.059167|0.104846|0.146653|0.215466|0.500000| |6.839353|8.983512|6.050122|5.315830|3.937981|3.713977|2.911197|2.523613|4.515100|6.731893|12.190509|17.395710|0.204146|0.165183|0.141030|0.130368|0.129060|0.106945|0.092528|0.076776|0.070120|0.061916|0.113960|0.204350|0.229732|0.303166|0.500000| 479.345155 -2482.522006 910.262947 -69.192494 -1162.106398 682.442571 -479.663827 2.000665 4038000000000004 419152B85BFFFFFD 4129328085D17459 40D6344000000001 BBC79CA100000000 4160E251E0000000