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0.4643 0.6229 0.6602 0.7190 0.8406 0.8433 0.2415 0.8523 0.8505 0.5207 0.8564 0.3277 0.8548 0.6755 0.8494 0.2624 0.3941 0.8328 0.7444 0.8420 0.8418 0.1721 0.8571 0.7780 0.7718 0.7848 0.3523 0.8371 0.8568 0.8525 0.8555 0.6511 0.8061 0.8510 0.8321 0.6249 0.6979 0.6172 0.6459 0.3488 0.7821 0.7286 0.8518 0.8193 0.7508 0.6910 0.8110 0.7970 0.8542 0.8154 0.8543 0.7805 0.3505 0.4516 0.4792 0.5939 0.4832 0.1975 0.6671 0.2842 0.1239 0.3687 0.8359 0.8427 0.8328 0.7198 0.5677 0.3767 0.8550 0.2635 0.3721 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 926.53983 4069.65917 4349.76137 0.99995 -0.01007 -0.00021 0.01008 0.99979 0.01778 0.00003 -0.01778 0.99984 1 0.09348 0.02128 0.01991 1.94783 0.44346 0.41491 76.98 93.41 167.30 180.34 231.28 291.39 321.29 366.06 395.01 402.08 492.37 531.69 574.77 630.70 740.04 800.06 843.42 911.34 1038.37 1108.62 1152.27 1162.18 1207.70 1241.21 1332.46 1392.55 1421.66 1457.44 1474.94 1515.64 1540.81 1545.08 1582.27 1606.67 1647.11 1702.65 1714.95 1761.09 1787.40 1825.26 1845.49 1885.55 1970.83 2037.20 2068.74 2081.97 2093.98 2131.38 2152.78 2176.03 2192.21 2198.79 2254.22 2260.19 2359.78 2361.89 2369.66 2376.97 2378.56 2660.65 2690.55 3460.26 4582.49 4590.11 4606.92 4615.00 4627.42 4636.10 4648.13 4683.14 4709.79 4716.60 4741.12 4804.89 4817.88 4833.08 4871.71 5272.99 0.262897 0.274851 0.275796 0.224700 -463.366322 -463.354368 -463.353424 -463.404520 1.713768D-04 MUNgauss RevisionA2.1 retrievium 24-Mar-2022 GDB_13 Smiles: CC(C=CC#C)C1C=CCC1C RHF 6-31G(d) (6D,10F) C1 160.125201 |X|Y|Z| 20.605098 16.241612 46.024461 24.880790 5 6 5 |36.858105| |12.398410|36.858105| |7.670331|12.625763|36.858105| |5.386597|7.585797|14.383855|36.858105| |4.021026|4.946844|7.819116|13.238509|36.858105| |3.273415|3.806287|5.373737|7.249577|16.023342|36.858105| |7.313521|12.245230|7.592971|5.406361|4.021653|3.270755|36.858105| |6.245114|7.409355|6.037431|4.361008|3.567242|3.027530|12.570713|36.858105| |5.421140|5.543677|4.414934|3.427549|2.885206|2.514407|8.064747|14.438482|36.858105| |5.378576|5.460865|4.012826|3.240805|2.675420|2.322045|7.706089|8.111358|12.627781|36.858105| |5.770824|7.150869|4.827471|3.916707|3.087254|2.612126|12.196638|8.001499|8.001544|12.334081|36.858105| |5.352536|6.212391|4.252315|3.691698|2.898411|2.458732|7.201091|5.050400|5.074574|7.353720|12.477479|36.858105| |17.555568|8.807706|6.990287|5.476767|4.152072|3.387017|5.397315|4.672865|4.147192|4.162774|4.488728|4.492658|0.500000| |17.587846|8.716077|5.534119|4.271643|3.319332|2.780711|6.683377|5.759872|5.628517|6.297862|6.360119|6.281387|0.301906|0.500000| |17.571263|8.738585|6.967912|4.839478|3.861150|3.224035|6.540068|6.810754|5.917807|5.223017|5.083817|4.401737|0.301749|0.302568|0.500000| |8.899668|17.543657|9.053346|7.366687|4.733975|3.654375|8.886960|5.495148|4.512643|4.842291|6.738287|7.056104|0.216539|0.209785|0.173355|0.500000| |6.777516|8.603940|17.665756|9.205002|7.191311|5.388280|6.608155|6.381308|4.562272|3.864942|4.328506|3.674310|0.168935|0.138634|0.201604|0.172952|0.500000| |4.973543|6.936470|9.125709|17.687575|8.893812|5.879923|5.032396|3.881496|3.169495|3.136299|3.897903|3.900998|0.143697|0.115111|0.118382|0.223485|0.174383|0.500000| |2.797552|3.153593|4.174959|5.170486|8.483543|18.028786|2.794126|2.647651|2.245110|2.073582|2.293820|2.165911|0.080328|0.067356|0.077480|0.084403|0.119166|0.124267|0.500000| |5.468917|8.977849|7.363561|5.778447|4.334415|3.508813|17.525019|8.852080|6.055441|5.749535|8.793262|6.093335|0.123804|0.137667|0.138728|0.215173|0.174872|0.150908|0.082778|0.500000| |5.405423|6.265897|6.124760|4.445287|3.810208|3.277834|8.340412|17.704784|8.970494|5.628678|5.583849|3.988627|0.119327|0.131798|0.173594|0.131265|0.203072|0.105489|0.079859|0.202248|0.500000| |4.455837|4.340552|3.708675|2.969938|2.590268|2.307704|5.605788|8.955966|17.708453|8.356554|5.586461|4.013873|0.099490|0.127978|0.140500|0.101040|0.109764|0.076082|0.058101|0.128322|0.207814|0.500000| |4.127616|4.221905|3.308415|2.780833|2.355965|2.079725|5.662464|5.993499|8.761320|17.532692|8.692762|6.220712|0.093931|0.131458|0.112311|0.108648|0.089163|0.075574|0.052217|0.131222|0.127335|0.201544|0.500000| |5.877397|5.255032|3.825694|3.109899|2.571283|2.237229|6.256222|6.366333|8.843692|17.496047|8.641517|6.979924|0.126622|0.214143|0.156715|0.131636|0.102045|0.084153|0.055625|0.131414|0.133042|0.193434|0.303575|0.500000| |4.418522|5.505153|4.194483|3.562992|2.898841|2.491947|8.998720|6.827600|6.805471|8.998336|17.531282|9.002671|0.100814|0.129772|0.112594|0.148399|0.106504|0.099002|0.061367|0.236427|0.142356|0.141889|0.228342|0.175645|0.500000| |6.385084|6.556398|4.348040|3.746930|2.922307|2.471925|6.394009|4.720510|4.763191|6.597030|8.711167|17.568991|0.150618|0.230246|0.137441|0.211294|0.103833|0.110124|0.060392|0.144528|0.105735|0.107004|0.150063|0.201739|0.173780|0.500000| |4.783888|6.013985|4.337714|3.962857|3.074817|2.589984|6.562357|4.462276|4.218415|5.400419|8.771099|17.539194|0.117161|0.144108|0.109111|0.210617|0.101009|0.121625|0.063046|0.173869|0.102333|0.095202|0.132638|0.140217|0.214511|0.301567|0.500000| |4.236940|4.611010|3.430592|3.054824|2.492409|2.161229|5.352709|4.232892|4.513750|6.717727|8.838253|17.537872|0.102133|0.138715|0.101637|0.140094|0.085065|0.089285|0.053675|0.132241|0.095350|0.103662|0.180593|0.180349|0.217726|0.302531|0.302379|0.500000| 463.354743 -2394.431998 877.652936 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