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0.5821 0.3852 0.4992 0.7289 0.5500 0.5873 0.4386 0.4414 0.6585 0.5512 0.3975 0.7392 0.6977 0.5497 0.7146 0.7405 0.6368 0.3070 0.2250 0.2953 0.2456 0.4872 0.2859 0.1360 0.0774 0.5252 0.3240 0.7421 0.6300 0.6705 0.3899 0.4188 0.5217 0.7284 0.1377 0.6916 0.1365 0.6631 0.8394 0.8219 0.8544 0.7769 0.8571 0.8548 0.2924 0.8048 0.8328 0.8458 0.8563 0.8105 0.3637 0.7715 0.8513 0.5197 0.7219 0.8015 0.3050 0.7996 0.6111 0.8276 0.8249 0.1787 0.8564 0.8290 0.7329 0.1767 0.5330 0.8505 0.5883 0.8023 0.7364 0.5409 0.8486 0.7470 0.8479 0.8289 0.6348 0.8518 0.6609 0.6275 0.3535 0.5637 0.6005 0.5371 0.7359 0.5562 0.6660 0.8432 0.7097 0.7400 0.6097 0.6124 0.7941 0.7107 0.5689 0.8500 0.8220 0.7094 0.8335 0.8509 0.7781 0.4698 0.3673 0.4560 0.3943 0.6552 0.4447 0.2395 0.1436 0.6887 0.4894 0.8520 0.7730 0.8027 0.5611 0.5903 0.6857 0.8429 0.2420 0.8177 0.2402 0.7975 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 28 29 30 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 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 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 1.00783 1.00783 1.00783 880.06447 4299.77675 4914.41098 0.99997 -0.00472 0.00590 0.00465 0.99992 0.01178 -0.00595 -0.01175 0.99991 1 0.09842 0.02014 0.01762 2.05069 0.41973 0.36723 44.72 74.73 98.99 154.32 216.77 284.03 300.82 345.94 413.59 425.33 495.39 537.71 549.57 680.83 716.10 785.04 837.23 860.21 968.70 1083.80 1161.49 1166.50 1206.38 1254.71 1340.28 1449.78 1460.24 1466.93 1507.61 1522.11 1536.85 1547.04 1581.11 1599.02 1643.40 1663.08 1681.95 1702.42 1728.21 1756.48 1780.17 1826.99 1865.58 1886.97 1992.93 2021.47 2063.56 2089.40 2098.39 2129.64 2163.44 2181.22 2185.87 2202.55 2255.02 2266.24 2291.00 2349.58 2355.42 2364.40 2369.75 2371.36 2386.07 2645.47 2659.63 2723.06 4570.73 4587.07 4599.61 4608.64 4612.83 4618.97 4647.16 4678.92 4680.16 4701.16 4709.91 4772.88 4779.42 4795.92 4818.55 4838.76 4877.87 4919.05 0.288484 0.300740 0.301684 0.248964 -464.554605 -464.542349 -464.541405 -464.594125 1.768237D-04 MUNgauss RevisionA2.1 retrievium 24-Mar-2022 GDB_13 Smiles: CC1CC=CC1CC=C(C)C=C RHF 6-31G(d) (6D,10F) C1 162.140851 |X|Y|Z| 22.721350 49.294158 12.297848 23.971005 5 6 5 |36.858105| |12.480614|36.858105| |7.379217|12.336500|36.858105| |5.080274|8.000197|12.624360|36.858105| |5.057745|8.009090|8.123699|14.439031|36.858105| |7.237767|12.233160|7.751906|8.079525|12.568380|36.858105| |6.329506|7.275382|5.639531|5.677710|7.503480|12.320949|36.858105| |4.237443|4.819974|4.156782|4.619269|6.262184|7.484983|12.638605|36.858105| |3.570634|3.865410|3.302024|3.575030|4.596801|5.430668|7.444886|14.313327|36.858105| |3.607773|3.680135|3.014298|3.096108|3.816061|4.793083|6.085266|7.569253|12.620524|36.858105| |2.817904|3.059132|2.756406|3.056171|3.789753|4.029668|4.921713|7.895995|12.883081|7.472690|36.858105| |2.436943|2.588712|2.337674|2.543597|3.049878|3.243774|3.774323|5.205184|7.604634|6.413683|14.394596|36.858105| |17.537217|8.828564|6.717312|4.512147|4.233849|5.365289|4.682689|3.426106|2.967688|3.009724|2.429620|2.140886|0.500000| |17.535397|8.763919|5.407624|4.219636|4.466531|6.581042|6.036577|4.212898|3.726603|4.000353|2.895271|2.537493|0.302178|0.500000| |17.555844|8.736889|6.661864|4.786986|4.741373|6.457229|6.790035|4.441365|3.672274|3.642513|2.892018|2.481875|0.302293|0.301316|0.500000| |8.964287|17.525385|8.968813|6.811730|6.842666|8.963142|5.517044|4.101063|3.473857|3.399756|2.821351|2.439829|0.216659|0.213050|0.173612|0.500000| |6.242962|8.680875|17.534219|8.746678|5.982031|5.662395|4.314353|3.381064|2.806616|2.622507|2.400716|2.080735|0.180959|0.132609|0.151515|0.226408|0.500000| |7.027617|8.664880|17.481141|8.845754|6.398520|6.339404|5.515823|4.057899|3.206013|2.912101|2.691147|2.281932|0.180333|0.140995|0.205326|0.175318|0.303334|0.500000| |4.017934|5.586959|8.351033|17.709182|8.949682|5.610892|4.426523|3.887875|3.115516|2.696845|2.777349|2.345436|0.103645|0.095228|0.107463|0.142060|0.201428|0.192895|0.500000| |3.995910|5.592903|5.631666|8.956243|17.715085|8.345584|6.277158|6.349531|4.812686|3.821287|4.182534|3.320788|0.095414|0.102522|0.106150|0.142793|0.127039|0.133489|0.207123|0.500000| |6.106498|8.725119|5.714303|6.009736|8.815265|17.519252|8.917292|6.875932|5.672607|5.345329|4.175726|3.428995|0.131906|0.174521|0.145804|0.231105|0.129578|0.131936|0.127472|0.202701|0.500000| |6.176765|6.763769|6.068980|5.903968|6.872325|8.819755|17.517981|9.001690|5.762216|4.743385|4.266114|3.342246|0.131038|0.150650|0.205741|0.138232|0.125820|0.183298|0.130039|0.157499|0.174457|0.500000| |6.965160|6.647915|4.862307|4.528355|5.500826|8.818051|17.601273|8.886223|6.930297|6.835866|4.540649|3.656501|0.138865|0.205389|0.212253|0.145568|0.108649|0.134025|0.101485|0.131668|0.214983|0.304207|0.500000| 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|2.697778|2.983378|2.786333|3.178983|3.918110|3.908516|4.674447|7.403033|8.786581|5.439503|17.672466|9.226354|0.065157|0.075181|0.077328|0.076051|0.067287|0.076002|0.081737|0.124181|0.108613|0.117925|0.114409|0.237282|0.138672|0.138207|0.122431|0.500000| |2.419212|2.520855|2.237707|2.383548|2.830860|3.100317|3.574429|4.636079|6.789056|7.100282|9.025519|17.725222|0.059182|0.071288|0.068028|0.066599|0.055733|0.060537|0.060714|0.083702|0.092777|0.087077|0.100103|0.116365|0.216164|0.213928|0.141156|0.173747|0.500000| |2.164833|2.304241|2.126403|2.328019|2.738194|2.822362|3.199334|4.232091|5.487359|4.709237|9.117602|17.720146|0.053555|0.061990|0.061252|0.060714|0.053096|0.057843|0.060682|0.083551|0.081892|0.080979|0.085312|0.117443|0.134023|0.133259|0.103512|0.221922|0.289954|0.500000| 464.598654 -2430.155604 895.145970 -68.790773 -1139.201753 674.358663 -464.843090 2.000526 400FFFFFFFFFFFF9 417C0999FFFFFFFE 4113F0127D27D27C 4076C00000000001 C000000000000000 40BA480000000000