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0.7937 0.2448 0.8571 0.2757 0.4888 0.3403 0.8423 0.7827 0.8280 0.6814 0.8461 0.8459 0.1225 0.7942 0.1864 0.1667 0.4790 0.8350 0.1808 0.6649 0.7263 0.8204 0.8570 0.7923 0.7790 0.8533 0.6000 0.8471 0.8453 0.3513 0.8157 0.6923 0.7473 0.8067 0.8280 0.8375 0.8571 0.7198 0.5688 0.7929 0.6344 0.6534 0.7371 0.8267 0.6320 0.8527 0.8028 0.8568 0.8566 0.8214 0.8423 0.3232 0.4518 0.3158 0.4486 0.8429 0.3995 0.2437 0.7713 0.3495 0.1650 0.8540 0.8527 0.8288 0.8568 0.3664 0.3155 0.7292 0.3916 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 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 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 1150.78345 2801.95910 3415.20936 0.99985 0.01716 0.00291 -0.01715 0.99984 -0.00576 -0.00301 0.00571 0.99998 1 0.07527 0.03091 0.02536 1.56827 0.64410 0.52844 92.69 105.43 191.20 232.07 248.81 311.22 403.69 466.19 552.34 605.96 643.98 663.64 681.21 804.20 856.36 862.28 901.50 1001.21 1139.53 1144.81 1151.36 1201.29 1318.41 1347.70 1384.76 1432.55 1438.55 1466.95 1486.98 1541.98 1543.75 1551.10 1585.08 1645.50 1659.05 1671.70 1690.08 1723.20 1839.05 1916.99 1919.31 1939.20 1944.87 1959.77 1972.19 2029.25 2056.08 2077.47 2089.84 2141.24 2177.32 2182.69 2194.20 2294.79 2344.51 2346.95 2367.12 2367.84 2381.01 2413.85 2696.58 3460.69 4570.15 4601.32 4619.02 4628.96 4636.02 4647.29 4659.25 4665.59 4671.06 4694.52 4711.91 4732.81 4779.39 4802.26 4896.60 5270.27 0.265137 0.275907 0.276851 0.228557 -463.356005 -463.345236 -463.344292 -463.392586 1.619789D-04 MUNgauss RevisionA2.1 retrievium 05-Apr-2022 GDB_13 Smiles: C=CCC12CC(C1)(CCC2)C#C RHF 6-31G(d) (6D,10F) C1 160.125201 |X|Y|Z| 38.407617 24.075242 15.244656 24.156567 7 6 7 |36.858105| |14.440439|36.858105| |7.605023|12.643203|36.858105| |5.334971|7.464932|12.443739|36.858105| |3.940399|4.829498|7.259207|12.316647|36.858105| |3.632292|4.243570|5.394490|8.927216|12.312132|36.858105| |4.978836|5.927348|7.201252|12.287328|8.966038|12.267556|36.858105| |3.121768|3.688592|4.383488|6.765875|7.582357|12.358306|7.489452|36.858105| |3.439555|4.272920|4.867029|7.475640|6.362766|7.506321|6.933565|12.362590|36.858105| |4.321118|5.968010|7.411633|12.370887|7.638390|6.816371|7.511645|7.397246|12.351400|36.858105| |3.067007|3.365235|4.053906|5.481841|7.382865|12.994489|7.344059|7.636364|4.971554|4.472150|36.858105| |2.674904|2.844772|3.314974|4.125158|5.231473|7.177563|5.206608|5.389317|3.847266|3.497133|16.033996|36.858105| |17.709585|9.094713|5.463244|4.268563|3.277432|3.123095|4.129047|2.783309|3.095044|3.735295|2.693873|2.389623|0.500000| |17.687877|9.079395|6.887995|4.956166|3.928803|3.601841|4.832577|2.991137|3.149402|3.838037|3.147728|2.784566|0.289197|0.500000| |9.228660|17.667617|8.609145|6.490927|4.291152|3.891920|5.183375|3.618902|4.461397|6.290389|3.077112|2.613442|0.220587|0.174070|0.500000| |5.934792|8.932846|17.478286|8.884239|6.407733|4.585874|5.372160|3.981489|4.499024|6.941309|3.547624|2.961953|0.128711|0.149910|0.208375|0.500000| |7.294939|8.975977|17.539159|8.886462|6.946184|5.141612|6.594371|3.953799|4.064625|5.468740|4.139832|3.457253|0.143637|0.218335|0.172265|0.303185|0.500000| |3.372691|4.114400|5.869041|8.382562|17.547378|8.424791|6.131478|7.066269|6.087382|7.094033|5.976600|4.568146|0.079934|0.092383|0.105969|0.162948|0.152640|0.500000| |3.957790|4.605664|6.898958|8.678087|17.571704|8.703343|7.407260|5.516019|4.707969|5.529670|6.985275|5.339885|0.090389|0.115188|0.109314|0.168086|0.216788|0.299061|0.500000| |5.356567|5.799547|6.862457|8.701581|7.445782|8.708185|17.581380|5.476756|4.975916|5.479089|6.956131|5.312123|0.120638|0.156088|0.132481|0.139786|0.201610|0.145395|0.208000|0.500000| |4.849949|5.593237|5.811433|8.337025|6.118624|8.370598|17.580283|6.880481|7.067394|6.859545|5.938106|4.540739|0.117542|0.125697|0.145020|0.126159|0.143898|0.132319|0.144889|0.300266|0.500000| |2.761129|3.234938|3.897513|5.583499|7.012649|8.874794|5.555742|17.540004|8.722093|6.157986|6.750547|5.122347|0.068715|0.074203|0.088295|0.102919|0.099489|0.212955|0.146023|0.123495|0.138834|0.500000| |2.847024|3.248082|3.658578|5.161068|5.503144|8.790487|6.279754|17.559981|8.815236|5.521722|7.215135|5.505523|0.071999|0.076139|0.089156|0.092030|0.093740|0.141886|0.123165|0.136092|0.178500|0.303704|0.500000| |2.965998|3.616672|4.034742|5.523083|5.067395|5.540006|4.982727|8.774081|17.555180|8.763488|4.105667|3.339166|0.075610|0.075615|0.107172|0.109172|0.095260|0.146609|0.109282|0.107991|0.140828|0.221958|0.198742|0.500000| |3.514960|4.256420|4.463154|6.314228|5.096197|6.323819|6.735805|8.882687|17.563665|8.878769|4.541595|3.622070|0.089923|0.088207|0.126193|0.111441|0.104672|0.129776|0.112346|0.136582|0.225154|0.175955|0.229114|0.305502|0.500000| |4.723604|6.762928|6.991541|8.743798|5.513212|5.169281|6.249808|5.524854|8.857698|17.550420|3.708138|3.014626|0.116542|0.110593|0.228155|0.183087|0.140488|0.142117|0.122897|0.135145|0.176424|0.130076|0.127138|0.200333|0.229840|0.500000| |3.798934|5.113442|6.582537|8.876979|7.090132|5.635216|5.571772|6.176045|8.735162|17.517290|3.975663|3.199424|0.092066|0.095409|0.149465|0.199602|0.140017|0.215140|0.146718|0.123607|0.138585|0.162990|0.130114|0.222104|0.175971|0.304042|0.500000| |2.383590|2.488799|2.836008|3.371715|4.108147|5.133557|4.091569|4.212595|3.190867|2.929034|8.485998|18.026550|0.059933|0.069357|0.063859|0.071434|0.082748|0.103390|0.118922|0.118345|0.102851|0.114311|0.122044|0.079123|0.084743|0.071780|0.075643|0.500000| 463.410225 -2461.636518 911.344518 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