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28.3573 11.2244 13.4243 29.7847 21.6434 0.2683 2.4947 7.5906 1.6046 0.8212 1.1066 2.2578 2.4035 1.9667 0.9965 3.4879 1.1053 1.7496 2.7303 2.8822 8.6267 1.9619 0.9494 8.2554 2.7803 19.9359 2.7042 8.7567 7.4243 4.4165 8.5000 2.8581 3.0548 0.9788 2.6044 1.2955 8.9383 6.2137 3.4810 8.0399 4.4203 16.3967 13.0816 10.1672 2.0416 6.0699 51.9610 24.2484 2.2100 9.4048 6.1005 5.6665 33.9671 21.9775 31.3325 6.7012 3.6978 1.4489 2.8355 19.2463 12.3249 12.3396 40.8798 33.9952 23.7527 12.9624 2.0096 4.6820 92.4681 33.0647 604.0307 98.2604 90.8281 98.4963 169.2852 136.2520 86.8024 67.9453 96.2289 69.6424 54.3065 90.0757 25.8818 50.6904 34.1897 118.4078 101.3397 92.6945 82.5509 0.7229 0.7297 0.7204 0.7480 0.5403 0.6568 0.7428 0.4477 0.5945 0.7381 0.3270 0.6465 0.7290 0.7412 0.2427 0.0593 0.1324 0.6448 0.6177 0.7491 0.6654 0.5446 0.5023 0.4649 0.5194 0.1993 0.7126 0.7309 0.6132 0.7060 0.6707 0.7474 0.5045 0.7251 0.3710 0.6921 0.7478 0.5425 0.7340 0.7129 0.7492 0.4004 0.3902 0.4660 0.3099 0.7471 0.2814 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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 1046.35503 3615.88793 4056.07886 1.00000 0.00109 -0.00159 -0.00111 0.99990 -0.01385 0.00157 0.01385 0.99990 1 0.08278 0.02395 0.02135 1.72479 0.49911 0.44495 33.25 53.09 107.17 168.00 195.62 263.55 288.57 379.34 392.18 397.89 424.96 441.46 537.78 551.24 581.16 660.18 760.66 805.20 945.80 978.39 1097.75 1135.28 1240.74 1254.72 1290.20 1321.62 1413.76 1441.84 1479.84 1522.77 1533.78 1574.56 1592.05 1612.15 1628.80 1649.93 1678.71 1717.08 1734.92 1773.59 1800.98 1824.47 1876.22 1942.52 2004.40 2043.52 2061.37 2089.10 2104.35 2127.06 2138.15 2205.38 2240.24 2243.78 2261.50 2298.31 2346.79 2353.30 2358.66 2362.97 2365.53 2370.99 2376.68 2622.66 2693.25 2728.74 4578.76 4597.00 4600.21 4611.87 4627.44 4666.06 4673.55 4686.34 4691.11 4695.23 4705.05 4719.63 4749.78 4774.55 4794.79 4846.69 4892.43 4912.57 0.287109 0.299953 0.300897 0.246758 -464.558335 -464.545491 -464.544547 -464.598686 1.815831D-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| 22.665602 15.986355 44.460668 25.255980 5 6 5 |36.858105| |12.375796|36.858105| |7.601236|12.586746|36.858105| |5.409314|7.579948|14.447121|36.858105| |7.485087|12.472657|7.584702|5.339608|36.858105| |6.322045|7.378196|5.917450|4.269199|12.583208|36.858105| |5.218819|7.594646|5.518938|4.521497|14.315755|7.680597|36.858105| |3.837281|4.809785|3.964747|3.411241|7.469812|6.316026|12.458688|36.858105| |3.155611|3.859145|3.297646|3.021614|5.067598|4.220536|7.726342|12.277479|36.858105| |2.775995|3.177923|2.708318|2.494668|3.958853|3.513107|5.289769|7.382195|12.435919|36.858105| |3.431764|4.365334|3.668569|3.468503|5.292305|3.989810|8.214040|7.957243|12.626030|7.523625|36.858105| |4.433795|6.207715|4.831783|4.430793|7.542466|4.886944|12.907939|7.952022|8.050870|5.465202|14.400500|36.858105| |17.557757|8.695734|6.892773|4.852287|6.634795|6.857478|4.603253|3.601243|2.911703|2.582123|3.045501|3.780969|0.500000| |17.559359|8.797625|6.909923|5.516538|5.478311|4.699853|4.234159|3.227624|2.777304|2.473700|3.076214|3.886124|0.302317|0.500000| |17.545232|8.754219|5.514699|4.287962|6.906797|5.921496|5.223719|3.944663|3.266293|2.960457|3.524683|4.473862|0.301267|0.300742|0.500000| |8.979959|17.613298|9.051738|7.356316|8.919335|5.481954|7.320799|4.615539|3.979666|3.281951|4.862624|7.320035|0.173917|0.219009|0.212310|0.500000| |6.643811|8.601964|17.655670|9.220109|6.694286|6.299960|4.837110|3.732679|3.045687|2.534531|3.233610|4.050460|0.196156|0.164374|0.137202|0.173082|0.500000| |4.330161|5.451002|9.097113|17.708872|4.286314|3.697024|3.733049|2.986809|2.679691|2.240145|2.999950|3.644905|0.114185|0.123943|0.098232|0.144457|0.220350|0.500000| |4.994924|6.863648|9.078348|17.685482|4.911491|3.787376|4.453581|3.343043|3.080147|2.551926|3.695530|4.762430|0.118724|0.145789|0.115464|0.220188|0.173950|0.289269|0.500000| |6.624602|6.384588|4.940344|3.701011|8.811420|17.517282|6.138275|5.326353|3.776986|3.339511|3.574719|4.267562|0.210171|0.134248|0.188337|0.137676|0.144004|0.089858|0.093354|0.500000| |4.675979|5.442503|4.706793|3.662178|8.794424|17.614815|7.237872|7.368565|4.609623|3.809328|4.039404|4.645559|0.137559|0.103368|0.126344|0.123400|0.138943|0.090792|0.091914|0.302553|0.500000| |6.122937|6.919657|6.593031|4.598018|8.806965|17.542005|5.805065|4.866074|3.534721|2.970314|3.420625|4.133106|0.202469|0.131507|0.146560|0.139806|0.224845|0.113648|0.107909|0.303279|0.303127|0.500000| |3.515324|4.384701|3.888936|3.357725|6.572107|6.298646|8.785331|17.558919|8.710699|5.779206|6.077437|6.076550|0.094752|0.083006|0.097169|0.113198|0.105525|0.083667|0.089156|0.140562|0.227402|0.141841|0.500000| 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