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42.9935 41.7543 206.3076 20.0632 65.5745 245.9665 414.6818 78.2863 112.5890 627.1614 75.6049 454.2734 466.3648 81.7310 603.5379 707.3157 283.9132 7.8155 20.4653 19.7115 35.9480 553.6208 46.6204 36.4952 49.4595 31.0258 53.9506 262.4667 678.7731 9.2102 53.7915 30.2411 513.0095 237.2436 321.0880 604.2362 24.5295 382.8422 144.1957 21.0786 104.2211 6.9300 29.7414 21.9232 33.4036 8.0322 10.2732 518.8396 8.6205 178.6763 7.0058 767.6340 75.4942 374.3415 146.4366 48.1696 105.6428 751.1648 2.5460 19.0248 3.5401 31.0256 12.0517 95.2635 22.1148 3.7773 0.4193 2.5868 4.2484 0.7094 13.5986 579.7401 314.0176 123.0154 273.1424 97.5898 113.6515 124.7713 65.6078 0.9391 4.3315 2.7905 4.8890 0.6841 5.0201 0.4485 0.8431 0.1031 1.5338 0.8707 1.6098 0.5353 1.9690 2.6916 7.4264 3.3713 3.7351 2.5746 1.7185 1.7615 1.0261 3.2485 0.9121 7.7014 7.2802 3.1820 1.4943 1.2232 0.8025 3.8583 5.2894 1.0578 1.0316 3.1378 13.3884 13.0286 3.2089 17.4538 6.2083 0.2819 35.2916 7.0957 29.4803 8.7181 2.7904 5.7779 3.7596 2.9007 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10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 6 1 6 1 6 1 6 1 6 1 8 6 8 8 8 8 8 8 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 12.00000 12.00000 12.00000 15.99491 15.99491 15.99491 15.99491 12.00000 1.00783 12.00000 1.00783 12.00000 1.00783 12.00000 1.00783 12.00000 1.00783 15.99491 12.00000 15.99491 15.99491 15.99491 15.99491 15.99491 15.99491 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 13779.1263 16051.9115 28632.8187 0.99997 0.00709 -0.00087 -0.00709 0.99997 -0.00210 0.00085 0.00211 1.00000 1 0.00629 0.00540 0.00302 0.13098 0.11243 0.06303 15.79 39.35 50.47 62.25 90.18 102.96 133.86 149.98 170.22 179.06 198.94 216.30 249.53 255.30 282.19 309.08 323.64 344.93 347.89 373.25 378.60 388.63 400.50 412.75 430.04 441.16 482.85 499.77 519.84 541.83 550.43 604.33 608.40 619.61 644.18 646.69 664.86 676.79 683.42 708.24 717.77 728.62 732.68 782.06 800.00 835.49 852.62 897.45 903.78 909.36 929.03 942.44 975.46 992.71 994.11 1008.16 1052.04 1061.21 1070.65 1117.00 1139.75 1156.02 1185.12 1248.09 1325.88 1352.58 1353.97 1371.37 1418.50 1424.72 1429.64 1560.50 1566.55 1569.76 1576.18 1592.48 1612.35 1649.30 1652.42 1689.25 1699.87 1723.18 1752.54 1761.66 1775.03 1788.78 1792.23 1814.53 1819.52 1830.25 1839.06 1847.60 1873.63 1879.35 1891.74 1919.38 1935.97 1947.88 1968.24 1981.42 1994.52 2011.98 2028.42 2033.89 2064.51 2072.68 2103.27 2107.28 2118.60 2131.50 2137.99 2151.87 2163.67 2185.08 2191.21 2231.07 2266.56 2286.05 2291.56 2299.26 2306.13 2334.61 2336.33 2364.75 2387.98 2392.17 2465.01 2523.19 2545.66 2563.17 2592.05 2639.65 4592.99 4609.77 4624.02 4640.56 4667.34 4671.41 4766.73 4881.34 4884.08 4900.09 4938.59 4956.97 5014.91 5661.79 5836.85 5873.20 5878.73 5889.53 5912.15 5920.57 5934.61 0.443662 0.470954 0.471898 0.385433 -1630.247014 -1630.219723 -1630.218779 -1630.305244 2.900050D-04 MUNgauss RevisionA2.0 retrievium 12-Jan-2021 DUDE c1cc(c(cc1c2c(cc3c(cc(cc3[o+]2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O C04097706 RHF 6-31G(d) (6D,10F) C1 449.108387 |X|Y|Z| 91.182254 84.015016 21.764122 55.038865 23 6 8 20 3 |36.858105| |13.798201|36.858105| |7.950125|13.773245|36.858105| |6.864222|7.899408|13.555785|36.858105| |7.885387|6.856353|7.930200|13.951677|36.858105| |13.666399|7.910361|6.844313|7.917174|13.521681|36.858105| |7.669985|5.086026|4.499340|5.117650|7.719487|13.127660|36.858105| |6.177974|4.277944|3.647850|3.863583|5.066313|7.462184|13.725587|36.858105| |4.298695|3.281565|2.921172|3.125662|3.949541|5.050786|7.995971|13.759825|36.858105| |3.680848|2.932959|2.725882|3.017720|3.839976|4.515083|6.854655|7.864210|13.709535|36.858105| |2.888250|2.405250|2.268027|2.483657|3.019540|3.378534|4.532096|5.079142|7.652115|13.355481|36.858105| |2.564905|2.193917|2.117622|2.348052|2.816075|3.008146|3.825790|3.942462|5.135528|7.900420|13.912774|36.858105| |2.675648|2.306584|2.272870|2.584099|3.134272|3.226018|4.032864|3.829095|4.584121|6.877165|7.926010|13.566510|36.858105| |3.232915|2.736021|2.715313|3.181469|4.045122|4.114591|5.312272|4.606162|5.188842|7.799913|6.718224|7.774215|13.665705|36.858105| |3.970677|3.182922|3.054221|3.542465|4.729813|5.268123|8.029511|6.876786|7.969194|13.547030|7.837636|6.901993|8.098574|13.923329|36.858105| |5.326244|4.061866|3.892589|4.688931|7.013341|8.206099|14.383442|8.173148|7.107305|8.080592|5.219738|4.642320|5.315587|8.168686|14.177727|73.516695| |2.325555|2.060023|2.062782|2.342448|2.754975|2.747589|3.245561|3.049092|3.479931|4.657473|5.269668|8.016064|14.424204|8.258016|5.382719|7.301753|73.516695| |2.604156|2.194536|2.049149|2.194430|2.597855|2.924785|3.761971|4.442330|6.545374|7.919612|14.388498|8.214594|5.284208|4.580419|5.209756|7.115922|7.213330|73.516695| |6.523922|4.538851|3.658547|3.630658|4.415503|6.393304|7.972973|14.000636|7.982665|5.202225|3.912055|3.144137|3.019147|3.466873|4.612926|9.460916|4.459446|6.578591|73.516695| |4.798675|3.730656|3.150497|3.140747|3.685380|4.777021|5.597176|8.165170|6.468659|4.527133|3.652559|2.944642|2.768871|3.072412|3.916559|7.556709|4.143046|6.433676|24.124624|36.858105| |4.699326|3.722898|3.257400|3.340756|3.970358|4.970778|5.753744|7.500622|6.003122|4.528309|3.645247|2.988080|2.852041|3.199176|4.059040|7.921220|4.273505|6.268596|16.632320|17.524462|0.500000| |4.341089|3.622604|3.012088|2.868362|3.176156|3.951148|4.149731|5.222146|4.350862|3.347821|2.848979|2.391927|2.272815|2.486971|3.018221|5.844721|3.499757|5.103406|14.128850|12.550414|0.245515|36.858105| |4.132478|3.474023|2.848740|2.675083|2.934613|3.659221|3.850491|4.867806|4.168756|3.202884|2.758603|2.317321|2.189868|2.376332|2.864760|5.490816|3.382978|5.000261|13.063628|8.955972|0.174306|17.549085|0.500000| |3.277063|2.873733|2.507100|2.427611|2.647603|3.111138|3.285188|3.968781|3.611640|2.925555|2.605563|2.215569|2.082335|2.224898|2.623742|4.910665|3.246585|4.791035|9.119326|7.719204|0.191830|12.468823|0.246206|36.858105| |3.223289|2.858519|2.549453|2.501984|2.725722|3.134029|3.277001|3.832394|3.475681|2.888845|2.572884|2.210734|2.095831|2.247995|2.634176|4.949823|3.278491|4.669654|8.375227|6.978237|0.205716|8.931955|0.174565|17.498920|0.500000| |2.838951|2.472299|2.191612|2.163425|2.389142|2.783030|3.066981|3.799391|3.748820|3.045987|2.808360|2.352966|2.151150|2.242739|2.630843|4.733095|3.341421|5.386025|8.190902|6.640968|0.161997|7.518513|0.187845|12.486529|0.248128|36.858105| |2.742690|2.395076|2.104451|2.057157|2.259046|2.644896|2.908738|3.614513|3.602932|2.919240|2.714595|2.276288|2.072601|2.148912|2.510604|4.500530|3.228705|5.266756|7.846136|5.813616|0.134223|6.796603|0.199672|8.927997|0.175093|17.507774|0.500000| |3.015867|2.550456|2.279093|2.308570|2.627531|3.089865|3.601928|4.685500|4.935333|3.889216|3.575212|2.878923|2.570466|2.667308|3.200930|5.600809|3.904223|6.989688|9.530688|8.045730|0.201583|6.574330|0.160121|7.653174|0.192262|12.499669|0.247115|36.858105| |2.981233|2.541073|2.312548|2.377925|2.716371|3.129285|3.628101|4.529931|4.702067|3.877575|3.560782|2.913843|2.630580|2.741285|3.266381|5.723495|4.004899|6.772538|8.770917|7.297803|0.220934|5.815831|0.133934|6.903121|0.205400|8.866056|0.174070|17.525830|0.500000| |3.719953|3.000666|2.610030|2.637432|3.075080|3.808111|4.653152|6.834565|7.009281|4.819902|4.110213|3.190905|2.865818|3.054155|3.844701|6.854823|4.257390|7.757043|15.090801|13.745255|0.259330|8.040117|0.201089|6.865360|0.165664|8.027945|0.200362|13.502101|0.257825|73.516695| |2.559887|2.194409|1.989078|2.029808|2.301824|2.651703|3.121281|3.950688|4.550130|3.802579|3.781425|3.029091|2.604551|2.600518|3.041521|5.089820|3.971343|8.033895|7.419843|5.234744|0.133857|4.458623|0.118928|4.930097|0.126289|7.480939|0.192847|12.584509|0.248451|14.427836|36.858105| |2.571988|2.185667|2.006862|2.090743|2.413870|2.758617|3.367061|4.242071|5.371805|4.727917|5.007157|3.828142|3.141040|3.055973|3.580846|5.700849|4.684471|11.540393|7.285241|4.781062|0.128088|3.800520|0.100530|3.908986|0.104841|5.051975|0.130698|7.971369|0.202791|12.345525|13.407810|73.516695| |2.398024|2.142766|1.943472|1.930580|2.105040|2.377039|2.582522|3.059944|3.074250|2.628791|2.498200|2.145074|1.963838|2.019429|2.308657|4.108365|3.097048|4.818260|6.227936|4.643383|0.124196|5.070965|0.128363|7.906101|0.203850|13.682927|0.257980|8.075428|0.205043|9.469070|6.434825|8.012108|73.516695| |2.879886|2.625943|2.300085|2.185374|2.319061|2.668392|2.733495|3.174548|2.912898|2.434704|2.207794|1.917162|1.814491|1.926209|2.223352|4.162519|2.872374|4.064989|7.065864|5.131820|0.129776|7.887224|0.201122|13.660707|0.258854|8.119394|0.208023|5.164909|0.131021|8.429832|3.902153|5.598146|11.985722|73.516695| |4.906454|4.289522|3.501895|3.218938|3.443579|4.217819|4.045727|4.607017|3.692037|2.982566|2.528018|2.182464|2.128339|2.364817|2.826292|5.667784|3.319548|4.413539|11.552000|7.876359|0.200814|13.636233|0.256658|8.107604|0.209486|5.123734|0.129834|4.612774|0.124106|9.391469|3.415224|5.435147|7.135560|11.910713|73.516695| |4.619643|5.293099|8.209478|14.079084|7.891131|5.175045|3.902575|3.098323|2.634116|2.613245|2.220645|2.149037|2.388650|2.887426|3.064197|6.796936|3.953008|3.504502|5.177331|2.614751|0.077628|2.421056|0.062939|2.118108|0.061093|1.909936|0.050436|2.027738|0.058416|4.015383|1.809947|3.324278|3.088206|3.435618|4.781965|73.516695| |5.290662|8.138936|14.378994|8.028956|5.274793|4.637134|3.427007|2.919833|2.430698|2.292192|1.960056|1.851561|1.979525|2.310788|2.530356|5.475207|3.250450|3.188578|5.277797|2.647860|0.075696|2.609223|0.069232|2.234518|0.063182|1.959407|0.052512|2.003908|0.056449|3.989091|1.767507|3.148843|3.137221|3.733932|5.402078|12.806489|73.516695| |17.805405|8.985249|5.669744|4.954687|5.618635|8.891346|7.025983|6.743900|4.610143|3.741988|2.947366|2.563775|2.606760|3.074225|3.819230|8.605655|4.003061|4.823127|14.571033|5.513616|0.138706|5.094352|0.140634|3.634336|0.095847|3.135919|0.085668|3.295764|0.087891|7.476163|2.774196|4.870231|4.592063|5.664475|9.905971|6.522018|7.597219|0.500000| |8.884742|17.751040|9.000362|5.642800|4.946708|5.622033|4.119903|3.706442|2.933340|2.607344|2.184462|1.994154|2.071180|2.402223|2.758497|5.997318|3.315535|3.604942|7.276273|3.457446|0.093652|3.537096|0.096648|2.820983|0.076880|2.409400|0.065630|2.424194|0.066342|5.011846|2.093511|3.652237|3.721862|4.713831|7.569665|7.633713|13.240945|0.214998|0.500000| |5.616174|4.945083|5.645715|9.019115|17.739246|8.823868|7.106894|4.744457|3.936094|4.061254|3.213828|3.070515|3.536273|4.737833|5.322280|13.962034|5.538115|4.806576|7.032406|3.411415|0.103750|2.891273|0.074080|2.479189|0.071478|2.285666|0.059761|2.555506|0.074301|5.234399|2.275286|4.327540|3.624942|3.847621|5.421632|12.634640|7.558053|0.123494|0.107450|0.500000| |3.733343|2.941406|2.602923|2.717441|3.293500|4.102919|5.706923|9.055431|17.846050|8.897144|6.925599|4.644750|3.946333|4.171667|5.651969|9.039219|5.516895|12.755927|13.097285|6.715906|0.160931|4.586710|0.125543|3.898670|0.101152|4.290358|0.117025|5.918496|0.145701|15.808791|5.734441|12.150692|6.108875|5.547814|6.545746|4.135531|3.931631|0.114563|0.075026|0.090246|0.500000| |2.247211|1.954732|1.891866|2.075557|2.432632|2.574390|3.157573|3.284758|4.148731|5.626893|9.021733|17.738202|8.817896|5.571474|4.969097|6.541501|12.784078|13.331289|4.859111|2.613877|0.073379|2.173420|0.058813|2.049845|0.056762|2.201842|0.059476|2.661982|0.074655|5.096039|2.875961|6.451854|3.626155|3.188624|3.524295|3.419128|2.980693|0.062687|0.049905|0.073025|0.109923|0.500000| |3.180564|2.760790|2.819065|3.388372|4.269529|4.068196|4.854983|4.006353|4.204172|5.571188|4.876462|5.571281|8.859599|17.784600|8.894070|13.028306|13.314136|6.475822|5.563405|2.775678|0.080766|2.302894|0.061091|2.062797|0.058193|2.048892|0.054546|2.382873|0.068279|4.796174|2.299067|4.681929|3.304238|3.212065|3.978119|5.598340|4.283853|0.082037|0.066944|0.144887|0.096324|0.123010|0.500000| |2.119600|1.888255|1.880809|2.105783|2.440150|2.456411|2.878897|2.778924|3.206253|4.177981|5.014041|7.805359|10.019069|6.074591|4.482698|6.226240|35.663780|7.237865|4.142541|2.193635|0.062506|1.868684|0.050385|1.752219|0.049034|1.822409|0.049086|2.125438|0.060364|4.066454|2.199737|4.634941|3.025853|2.768544|3.132324|3.563467|2.989316|0.057574|0.047937|0.075345|0.081661|0.229898|0.151904|0.500000| 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