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0.8234 0.8482 0.7769 0.7620 0.2808 0.6043 0.7532 0.5075 0.7730 0.4563 0.8354 0.4373 0.8127 0.7506 0.8532 0.1373 0.7618 0.3717 0.6699 0.8159 0.8383 0.6986 0.8570 0.8169 0.8555 0.7906 0.8471 0.8563 0.7877 0.8558 0.8202 0.7905 0.8171 0.8402 0.8553 0.8236 0.8571 0.5687 0.5112 0.5434 0.7547 0.8532 0.5308 0.8571 0.6792 0.7401 0.5094 0.8424 0.8341 0.8191 0.7948 0.3615 0.2860 0.4298 0.7839 0.0410 0.7996 0.4437 0.1596 0.8569 0.8054 0.8259 0.7933 0.7369 0.7815 0.5582 0.1213 0.8210 0.8260 0.4070 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 1299.46370 2569.72497 3006.09083 0.99969 -0.02176 0.01186 0.02165 0.99972 0.00927 -0.01206 -0.00901 0.99989 1 0.06665 0.03371 0.02881 1.38884 0.70231 0.60036 49.43 108.14 148.38 189.15 236.51 292.78 349.35 358.98 415.54 458.94 523.35 567.00 588.54 645.79 715.30 786.03 858.67 935.20 1006.29 1075.36 1102.47 1143.55 1155.63 1174.36 1262.82 1309.86 1400.82 1451.00 1496.76 1530.17 1543.81 1551.63 1581.28 1614.62 1628.25 1657.39 1672.49 1707.53 1732.58 1768.39 1838.32 1892.15 1907.74 1997.44 2013.66 2073.25 2093.22 2103.08 2116.02 2142.18 2177.62 2211.73 2257.89 2280.86 2295.54 2361.73 2367.22 2367.94 2375.56 2684.96 2694.80 3458.57 4580.12 4609.69 4636.98 4654.45 4662.00 4687.37 4714.72 4726.82 4730.09 4763.06 4772.52 4809.17 4810.70 4911.89 4917.77 5271.15 0.262472 0.274389 0.275333 0.224346 -463.354457 -463.342540 -463.341596 -463.392583 1.710112D-04 MUNgauss RevisionA2.1 retrievium 25-Mar-2022 GDB_13 Smiles: CC1CC(CC1C#C)(C=C)C=C RHF 6-31G(d) (6D,10F) C1 160.125201 |X|Y|Z| 23.879261 35.617066 18.042450 24.849911 5 6 5 |36.858105| |12.496753|36.858105| |7.400679|12.445863|36.858105| |4.934888|7.755944|12.257498|36.858105| |4.962440|7.888621|7.748039|12.112998|36.858105| |7.303518|12.333440|7.950962|7.594460|12.322261|36.858105| |6.344109|7.561992|6.244154|5.752021|7.608206|12.908176|36.858105| |5.081974|5.334765|4.852178|4.499999|5.380800|7.151887|16.036611|36.858105| |4.091614|5.884157|7.600109|12.511581|7.571902|5.356284|4.087893|3.356862|36.858105| |3.247776|4.228954|5.344737|7.459909|5.211669|3.943724|3.263164|2.811034|14.445568|36.858105| |3.817810|5.077616|7.374826|12.570305|7.521361|5.319419|4.898848|4.243431|7.643735|6.595836|36.858105| |3.564043|4.348825|6.321061|7.470668|5.190181|4.317090|4.318521|4.001359|5.434623|5.135895|14.450649|36.858105| |17.541806|8.825786|6.680444|4.449175|4.173685|5.393826|4.732336|4.016363|3.932699|3.204647|3.515534|3.362258|0.500000| |17.539257|8.788430|5.427905|4.130237|4.456934|6.627396|5.804583|4.758349|3.572417|2.887820|3.272914|3.028260|0.301701|0.500000| |17.576469|8.784779|6.725988|4.592300|4.585168|6.573749|6.954686|6.011181|3.667538|2.995994|3.803465|3.695026|0.301216|0.301577|0.500000| |8.944772|17.497269|8.884516|6.924926|7.109794|8.983320|5.599316|4.209062|6.338054|4.463754|4.507603|3.800599|0.215169|0.213666|0.173798|0.500000| |6.479898|8.686246|17.569153|8.633946|5.649777|5.646458|4.652229|3.858976|7.375308|5.575789|6.087664|5.650437|0.188849|0.135042|0.159950|0.214370|0.500000| |6.977798|8.921241|17.578770|8.743143|6.409935|6.964364|6.734651|5.577667|5.606151|4.408993|7.214728|7.165126|0.171865|0.141799|0.207385|0.174945|0.302349|0.500000| |4.374596|6.564057|6.026267|8.673499|17.566190|8.829296|5.673385|4.289267|7.707252|5.343871|5.832798|4.223139|0.105611|0.114227|0.108680|0.192278|0.135890|0.136353|0.500000| |4.101940|5.705714|5.864811|8.591951|17.608940|8.696493|7.354868|5.651673|5.867050|4.563591|7.513110|5.239553|0.097083|0.104675|0.110871|0.141831|0.125621|0.151469|0.303928|0.500000| |6.374468|8.728187|5.685920|5.604650|8.730036|17.552312|9.172433|6.030619|4.547328|3.477574|4.196204|3.490031|0.134657|0.185445|0.154483|0.222731|0.125178|0.140115|0.226767|0.193063|0.500000| |4.166347|4.175008|3.954547|3.703278|4.210385|5.120460|8.486777|18.026720|2.875532|2.484140|3.667721|3.609103|0.095866|0.110128|0.138125|0.095377|0.091441|0.127290|0.097248|0.125204|0.126869|0.500000| |4.301661|6.227808|6.780682|8.666336|6.994276|5.443075|3.954223|3.209975|17.642843|9.251607|5.509125|4.247247|0.115808|0.106993|0.102595|0.213487|0.187492|0.137491|0.223990|0.145671|0.135726|0.076170|0.500000| |2.920684|3.663377|4.321413|5.414850|4.252754|3.395585|2.827775|2.463979|9.139337|17.707777|4.808078|4.005756|0.081366|0.073625|0.074262|0.110937|0.128435|0.100805|0.126483|0.104729|0.086231|0.061135|0.222885|0.500000| |2.976382|3.753823|4.868982|6.685336|4.683310|3.587420|3.119994|2.755738|9.055252|17.730181|7.347752|5.994804|0.081353|0.073332|0.078498|0.105200|0.139187|0.119064|0.126858|0.120993|0.087153|0.068617|0.174095|0.289290|0.500000| |3.260434|4.222874|5.398319|8.708228|6.928354|4.692982|4.356208|3.856480|6.679983|6.287125|17.652082|9.255122|0.083373|0.080411|0.089784|0.108338|0.128877|0.144786|0.160912|0.217640|0.108276|0.094372|0.139071|0.131207|0.201074|0.500000| |3.899392|4.568825|6.958400|6.667900|4.665376|4.228018|4.281079|4.002524|4.986089|4.620184|9.038288|17.725605|0.104358|0.089600|0.114580|0.108601|0.181855|0.243165|0.106482|0.124780|0.094731|0.100848|0.112730|0.103355|0.142609|0.173978|0.500000| |2.994074|3.514374|4.663227|5.422471|4.236025|3.580710|3.681748|3.552977|4.359572|4.367115|9.139419|17.709250|0.078945|0.072517|0.086817|0.087271|0.119564|0.144466|0.099617|0.124272|0.083407|0.092338|0.098006|0.098543|0.145961|0.222869|0.289992|0.500000| 463.364318 -2452.298518 906.662742 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