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15.4115 27.4106 57.9304 22.6204 3.7191 0.8081 1.2034 0.1122 1.2094 1.8558 1.4784 0.8405 0.8869 0.8633 2.8558 2.1095 2.3624 4.3990 2.2433 2.3153 4.8807 2.7120 4.4936 13.4207 4.8476 11.1898 5.4509 8.5410 5.3289 4.6865 4.4524 2.0282 8.6530 7.0093 0.4745 3.6986 3.8343 7.5135 1.1621 4.8832 2.1648 1.9708 5.1950 2.7586 1.5855 12.5320 3.8229 5.2683 1.5137 4.4279 3.9410 4.3298 5.1321 3.6650 7.4667 2.3839 7.3326 1.3482 24.0383 15.6047 20.6626 7.9874 30.0890 5.3012 3.9788 14.5814 1.2680 21.2006 32.8801 19.9611 103.3871 49.8884 5.5669 154.1812 88.1716 207.9624 71.8377 9.2141 134.4458 61.4427 65.3266 36.2722 48.6333 80.9010 25.0582 122.1899 215.7387 62.1779 0.7484 0.7090 0.7498 0.6436 0.7489 0.7064 0.7326 0.7421 0.6386 0.7442 0.1903 0.5422 0.7458 0.7467 0.3506 0.5603 0.7352 0.5305 0.3652 0.0289 0.3791 0.6074 0.1837 0.5418 0.5168 0.0605 0.3471 0.4376 0.7492 0.7499 0.7492 0.7491 0.7471 0.5851 0.7484 0.7110 0.3446 0.7278 0.7500 0.6937 0.5934 0.5518 0.5418 0.6746 0.6652 0.7326 0.6682 0.2164 0.6305 0.6942 0.7437 0.6817 0.6930 0.6617 0.5293 0.3884 0.7489 0.6018 0.6615 0.7316 0.7438 0.6555 0.7090 0.7076 0.1981 0.1567 0.1666 0.2149 0.7432 0.1711 0.3929 0.0097 0.5617 0.7040 0.7438 0.7324 0.7180 0.7292 0.5418 0.7499 0.6677 0.1296 0.1691 0.7389 0.8561 0.8298 0.8570 0.7832 0.8564 0.8279 0.8457 0.8519 0.7794 0.8534 0.3198 0.7032 0.8544 0.8550 0.5192 0.7182 0.8474 0.6932 0.5350 0.0562 0.5498 0.7558 0.3104 0.7028 0.6814 0.1141 0.5153 0.6088 0.8566 0.8571 0.8566 0.8566 0.8552 0.7382 0.8561 0.8311 0.5125 0.8425 0.8571 0.8192 0.7448 0.7112 0.7028 0.8057 0.7989 0.8457 0.8011 0.3557 0.7734 0.8195 0.8530 0.8108 0.8187 0.7964 0.6922 0.5595 0.8564 0.7514 0.7963 0.8450 0.8531 0.7919 0.8297 0.8288 0.3306 0.2710 0.2856 0.3538 0.8527 0.2923 0.5641 0.0192 0.7193 0.8263 0.8531 0.8455 0.8358 0.8434 0.7028 0.8571 0.8008 0.2295 0.2892 0.8498 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 1409.24189 2120.91639 2514.56448 0.99994 -0.00825 -0.00677 0.00824 0.99996 -0.00148 0.00678 0.00143 0.99998 1 0.06146 0.04084 0.03444 1.28065 0.85093 0.71772 125.20 182.80 211.01 257.47 264.93 296.39 323.42 353.51 388.00 415.31 514.20 551.06 592.64 602.43 660.36 769.29 836.48 875.46 903.52 980.67 1041.52 1115.91 1171.22 1269.16 1345.49 1416.06 1444.54 1472.82 1500.96 1517.69 1518.17 1540.38 1551.78 1608.64 1627.37 1638.26 1678.89 1691.63 1709.48 1773.98 1835.49 1839.82 1921.94 1955.20 1969.36 1985.06 2039.51 2109.82 2175.85 2184.62 2235.09 2247.14 2252.17 2270.50 2281.59 2307.37 2340.80 2347.83 2352.30 2359.47 2360.40 2365.33 2388.43 2390.68 2694.92 2738.21 4574.01 4581.85 4593.26 4603.60 4604.64 4611.26 4625.20 4658.63 4668.87 4683.70 4722.79 4737.70 4778.91 4779.31 4785.26 4795.28 4817.70 4902.23 0.288514 0.300284 0.301228 0.251963 -464.545155 -464.533386 -464.532441 -464.581707 1.652390D-04 MUNgauss RevisionA2.1 retrievium 05-Apr-2022 GDB_13 Smiles: CC(=C)C12CC=CCC1C2(C)C RHF 6-31G(d) (6D,10F) C1 162.140851 |X|Y|Z| 24.497730 31.653634 19.448080 24.706357 7 6 7 |36.858105| |12.602546|36.858105| |7.705320|14.413979|36.858105| |7.447216|12.614978|7.654061|36.858105| |6.077349|7.562603|5.460521|12.399572|36.858105| |4.128739|5.036005|4.228195|7.403335|12.658601|36.858105| |3.552595|4.461347|3.976271|6.468670|7.595740|14.455093|36.858105| |3.672614|4.872966|4.467309|7.200154|6.275760|7.629487|12.674725|36.858105| |4.899475|7.283139|6.194652|12.640642|7.298526|6.574616|7.484479|12.530718|36.858105| |5.649037|7.277150|5.374228|12.528591|7.230387|5.716562|5.684951|7.139184|12.660620|36.858105| |5.465905|6.324316|5.066353|7.253867|4.816097|3.945636|3.956482|4.884536|7.411748|12.520314|36.858105| |4.360263|4.872745|3.832555|7.217461|6.268856|5.608467|5.537519|6.079310|7.236645|12.534652|7.588380|36.858105| |17.533179|8.831873|5.991422|6.734915|6.730075|4.413854|3.606093|3.520029|4.418105|5.034196|4.536353|4.229317|0.500000| |17.548458|8.845959|5.954746|6.725265|5.355681|3.800494|3.350021|3.529656|4.729633|6.072559|6.489040|4.786369|0.303200|0.500000| |17.579447|8.829995|7.332054|5.459276|4.656813|3.436943|3.035698|3.150905|4.040584|4.405393|4.510151|3.521904|0.301644|0.300941|0.500000| |7.061441|9.088797|17.699957|5.478955|4.351405|3.481815|3.266441|3.571539|4.608816|4.245111|4.248915|3.223546|0.153804|0.152459|0.223708|0.500000| |5.493597|9.071337|17.722057|6.963650|5.094177|4.300343|4.282786|5.043349|6.767613|5.139361|4.707678|3.705811|0.128929|0.128240|0.144083|0.289420|0.500000| |5.970851|6.236678|4.512437|8.766486|17.498780|8.958036|5.931474|5.009100|5.719221|6.657919|4.669521|6.683906|0.197661|0.155982|0.125748|0.105390|0.114056|0.500000| |6.373210|7.624876|5.823313|8.896390|17.526265|9.062076|5.983196|5.036963|5.726093|5.423036|4.076662|4.660321|0.209859|0.143298|0.140701|0.132315|0.146600|0.305501|0.500000| |3.615138|4.127203|3.565250|5.390230|8.674213|17.669156|9.198324|5.495887|4.791733|4.409702|3.277723|4.549281|0.110776|0.092649|0.085795|0.084834|0.099615|0.210541|0.212912|0.500000| |2.967601|3.576754|3.300016|4.735641|5.482676|9.195009|17.673101|8.648177|5.421246|4.384214|3.289359|4.481829|0.084165|0.078360|0.072259|0.077813|0.099116|0.129296|0.130364|0.222906|0.500000| |3.221876|4.033179|3.697878|5.617181|4.989289|5.930392|8.948430|17.490477|8.838294|6.515688|4.742823|6.313176|0.085819|0.088878|0.077654|0.085121|0.112983|0.120453|0.112757|0.129216|0.210068|0.500000| |3.320138|4.406132|4.377123|5.735448|5.052147|5.994170|9.017443|17.506130|8.936703|5.398038|4.158983|4.554700|0.087752|0.087278|0.081702|0.098588|0.145923|0.113255|0.122817|0.130279|0.210116|0.305506|0.500000| |4.626084|6.937357|6.838712|8.686278|5.447338|4.938815|5.578088|8.761515|17.695608|8.772506|7.227054|5.470205|0.111445|0.123720|0.111188|0.140680|0.227401|0.124110|0.131313|0.107419|0.123126|0.194847|0.228032|0.500000| |5.885883|7.178724|6.174848|6.892693|4.482865|3.654310|3.663453|4.540876|6.969067|8.748476|17.598647|5.495717|0.127673|0.185533|0.140963|0.143826|0.156226|0.116430|0.110976|0.085010|0.085290|0.118061|0.113385|0.218185|0.500000| |5.680752|5.657242|4.445123|6.045621|4.454487|3.586205|3.462477|3.984065|5.481784|8.792622|17.527867|6.948431|0.132293|0.209946|0.130021|0.108604|0.110660|0.127812|0.106821|0.085332|0.081513|0.108241|0.095370|0.144593|0.301469|0.500000| |4.168608|4.748788|4.122436|5.477319|3.993903|3.516386|3.679722|4.657166|6.353412|8.862844|17.524448|6.874261|0.100257|0.132606|0.100279|0.098802|0.111780|0.107861|0.094900|0.082443|0.087469|0.134432|0.112030|0.179491|0.301866|0.302143|0.500000| |3.616398|4.018153|3.350268|5.431040|4.701246|4.516744|4.789955|5.553156|6.143499|8.865076|6.997718|17.524585|0.096041|0.110560|0.084487|0.079830|0.092045|0.134794|0.103544|0.105553|0.113919|0.178032|0.119924|0.139937|0.141538|0.175190|0.208597|0.500000| |4.519504|4.596627|3.565043|6.128088|5.674919|4.797088|4.439912|4.588461|5.442428|8.843056|6.872005|17.522737|0.124566|0.144905|0.100851|0.085677|0.092730|0.186920|0.122616|0.114546|0.103597|0.129083|0.101752|0.122910|0.140856|0.206807|0.167624|0.302268|0.500000| |3.963110|4.469305|3.593354|6.733405|7.003691|7.148691|6.984725|6.693791|6.745372|8.709048|5.486184|17.637421|0.111437|0.114948|0.090022|0.084103|0.098269|0.208202|0.139199|0.159033|0.154853|0.191959|0.134528|0.138105|0.122209|0.140612|0.140956|0.302501|0.301909|0.500000| 464.595025 -2558.616351 959.453135 -68.833808 -1203.401999 738.568327 -464.833671 2.000514 4037FFFFFFFFFFEF 41785D67AFFFFFFD 4111537CEEEEEEED 40B2DA0000000001 37B16C2614EA0800 410B4F3FFFFFFFFE