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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 947.90239 3722.50437 3957.82663 0.99999 0.00420 0.00250 -0.00415 0.99985 -0.01669 -0.00257 0.01668 0.99986 1 0.09137 0.02327 0.02188 1.90393 0.48482 0.45599 55.87 69.87 98.91 130.61 233.44 288.35 343.46 365.08 388.45 400.64 451.46 496.26 544.48 555.68 706.20 811.28 843.76 922.06 999.17 1113.46 1148.60 1166.86 1206.66 1268.95 1314.82 1344.91 1422.01 1459.40 1473.77 1525.98 1536.68 1542.46 1566.11 1578.25 1603.83 1632.41 1650.00 1669.98 1716.18 1757.13 1764.97 1811.87 1866.76 1912.76 1958.09 2033.09 2055.28 2076.86 2087.41 2091.63 2100.51 2129.20 2173.53 2218.23 2241.30 2246.49 2289.62 2303.23 2358.54 2362.52 2364.33 2367.42 2370.01 2658.49 2686.86 2696.08 4546.39 4584.24 4596.81 4612.20 4641.55 4643.36 4684.02 4689.28 4704.03 4709.97 4711.02 4774.93 4789.74 4795.85 4832.79 4877.44 4894.71 4896.32 0.287567 0.299943 0.300887 0.248180 -464.546959 -464.534584 -464.533640 -464.586347 1.767801D-04 MUNgauss RevisionA2.1 retrievium 24-Mar-2022 GDB_13 Smiles: CC(C=C)C(=C)C1CC(C)C=C1 RHF 6-31G(d) (6D,10F) C1 162.140851 |X|Y|Z| 20.550659 16.823126 44.704569 24.909296 5 6 5 |36.858105| |12.384992|36.858105| |7.601216|12.586697|36.858105| |5.368225|7.585635|14.449080|36.858105| |7.478574|12.488131|7.576112|5.385892|36.858105| |5.321545|7.707300|5.482935|4.540316|14.409864|36.858105| |6.083074|7.267227|5.945874|4.326784|12.493065|7.674124|36.858105| |5.410568|5.312707|4.261238|3.322750|7.352400|5.778785|12.261585|36.858105| |3.806534|3.845087|3.388772|2.779049|5.016289|4.413847|7.696958|12.328705|36.858105| |3.152827|3.127884|2.739601|2.329577|3.909836|3.726499|5.027492|7.397180|12.461321|36.858105| |3.511028|3.855759|3.541453|2.945169|5.275073|4.835576|8.078757|8.015284|12.596151|7.447430|36.858105| |4.124714|4.919528|4.543029|3.656292|7.422418|6.403074|12.568535|8.007203|8.087072|5.297310|14.452275|36.858105| |17.558332|8.797419|6.934198|5.453770|5.475099|4.299175|4.583375|4.152406|3.145240|2.684323|2.943292|3.390610|0.500000| |17.553932|8.758551|5.515235|4.273063|6.885567|5.369774|5.639660|5.663002|3.885660|3.341994|3.462864|3.926640|0.300732|0.500000| |17.552709|8.706878|6.872375|4.805052|6.644057|4.666268|6.584628|6.046701|4.228754|3.380059|3.775456|4.355739|0.302245|0.301278|0.500000| |8.931094|17.560003|9.033855|7.355043|9.004900|7.575714|5.442533|4.342511|3.294689|2.805773|3.330078|4.114939|0.216630|0.212325|0.173381|0.500000| |6.714224|8.595671|17.655522|9.220285|6.594109|4.732297|6.272871|4.438801|3.614453|2.841347|3.777033|4.826410|0.167651|0.137809|0.198045|0.172804|0.500000| |4.310569|5.453541|9.099739|17.709612|4.306137|3.723885|3.747168|2.944116|2.549804|2.148262|2.722431|3.315123|0.123256|0.098021|0.113312|0.144442|0.220411|0.500000| |4.934561|6.873234|9.081365|17.688914|4.988187|4.539308|3.842775|3.059760|2.564067|2.202053|2.704673|3.301311|0.142473|0.114758|0.117295|0.220470|0.173978|0.289184|0.500000| |4.250509|5.487770|4.344628|3.719283|9.073979|17.705246|7.033016|5.753295|4.768374|4.137781|5.516924|7.053900|0.097888|0.121385|0.109124|0.147392|0.110349|0.088648|0.102454|0.500000| |4.954409|7.085284|5.152434|4.598052|9.077321|17.704334|5.476548|4.471253|3.554470|3.134278|3.804890|4.736576|0.117397|0.140384|0.115802|0.233050|0.118386|0.103398|0.136800|0.289428|0.500000| |6.384094|7.184978|6.795022|4.700096|8.926385|5.735196|17.505474|8.792545|6.428570|4.308782|6.525965|8.991288|0.136286|0.150672|0.213884|0.143406|0.229027|0.115429|0.110306|0.142930|0.125637|0.500000| |5.998562|5.160168|4.178965|3.247845|6.115935|4.740865|8.604903|17.568860|8.651617|6.142977|5.790230|5.780753|0.127334|0.176685|0.203316|0.116447|0.122900|0.080366|0.082662|0.125251|0.108493|0.220856|0.500000| |5.171471|5.130624|3.918425|3.148687|7.231985|6.434977|8.816892|17.562286|8.823282|7.284881|6.571590|6.576528|0.111519|0.162992|0.147147|0.123404|0.107858|0.076693|0.083079|0.183443|0.138552|0.175879|0.302489|0.500000| |3.599824|3.525026|3.235973|2.665429|4.285730|3.687469|6.373998|8.774675|17.469647|8.929310|8.948492|6.469904|0.084315|0.099757|0.115235|0.083497|0.098823|0.069091|0.067516|0.106776|0.085186|0.170749|0.221372|0.175687|0.500000| |3.102113|3.148613|2.705862|2.323998|4.025023|4.058098|4.852871|6.722200|8.786300|17.539819|6.786618|5.174157|0.073418|0.092844|0.089360|0.080128|0.076165|0.059063|0.061898|0.130516|0.094829|0.111198|0.149586|0.213593|0.173708|0.500000| |2.712026|2.716244|2.454343|2.124015|3.311501|3.193709|4.167753|5.417215|8.770812|17.536154|6.673782|4.654469|0.065504|0.078464|0.080727|0.068330|0.071212|0.055176|0.055756|0.098707|0.076084|0.103253|0.131227|0.144404|0.214470|0.301191|0.500000| |3.150430|2.996692|2.607165|2.221739|3.588316|3.374994|4.441256|6.704808|8.779739|17.537269|5.456203|4.317014|0.075087|0.094584|0.094504|0.075040|0.074962|0.056915|0.058537|0.100448|0.080757|0.109644|0.175945|0.187780|0.212802|0.301091|0.301723|0.500000| |2.934280|3.207885|3.029114|2.607460|4.162691|4.008853|5.610344|5.589124|8.359663|6.573735|17.696958|8.955232|0.070246|0.080545|0.086680|0.079165|0.089345|0.068147|0.067126|0.128695|0.091443|0.135821|0.123199|0.137677|0.194861|0.169954|0.188960|0.134654|0.500000| |3.711405|4.628656|4.556502|3.823789|6.581677|6.149485|8.372405|5.590102|5.612663|4.177823|8.938044|17.717149|0.087432|0.096562|0.105990|0.111075|0.132631|0.097723|0.095926|0.188397|0.131574|0.195340|0.123085|0.137972|0.134801|0.116318|0.106799|0.097330|0.206580|0.500000| 464.604664 -2463.123641 911.652838 -68.783129 -1155.649269 690.814744 -464.834525 2.000495 400FFFFFFFFFFFFB 417C3ABB80000005 411413027D27D281 4076C00000000000 C000000000000000 40BA480000000000