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1256.51 1305.59 1315.51 1326.09 1384.67 1397.47 1405.39 1446.71 1449.46 1473.58 1521.61 1554.65 1571.10 1605.33 1610.54 1614.47 1646.19 1654.43 1659.05 1689.52 1713.65 1728.26 1730.98 1759.84 1770.17 1783.40 1784.27 1806.61 1813.57 1815.98 1829.07 1849.75 1856.93 1876.43 1903.53 1911.98 1919.85 1935.47 1945.72 1956.59 1972.58 2010.54 2019.15 2026.64 2030.02 2036.89 2060.62 2076.27 2095.07 2128.33 2135.36 2161.83 2168.25 2182.88 2191.41 2196.61 2213.37 2218.69 2222.10 2239.55 2250.00 2259.59 2274.26 2275.31 2282.38 2287.57 2317.47 2325.85 2347.00 2350.16 2352.20 2395.74 2409.38 2411.34 2539.99 2575.10 2680.09 4575.39 4610.76 4613.19 4655.89 4658.72 4680.17 4686.06 4689.49 4702.83 4711.35 4713.72 4725.97 4726.17 4738.38 4943.40 4960.41 4961.56 5857.39 5884.07 5909.61 5921.77 5922.58 5925.60 5929.38 0.483596 0.513943 0.514887 0.419137 -2182.049047 -2182.018700 -2182.017755 -2182.113505 3.211471D-04 MUNgauss RevisionA2.0 retrievium 15-Dec-2020 DUDE c1cc(c(cc1[N+](=O)[O-])Cl)O[C@H]2[C@@H]([C@@H]([C@@H]([C@@H](O2)CO)O[C@H]3[C@@H]([C@@H]([C@@H]([C@@H](O3)CO)O)O)O)O)O C35395244 RHF 6-31G(d) (6D,10F) C1 497.093618 |X|Y|Z| 133.214275 46.833555 39.027796 62.444469 20 6 8 16 4 |36.858105| |13.792063|36.858105| |7.930872|13.703177|36.858105| |6.876808|7.916460|13.639419|36.858105| |7.892557|6.844889|7.902427|13.836905|36.858105| |13.799017|7.993584|6.914628|8.022283|13.771431|36.858105| |7.781917|5.131600|4.526643|5.148182|7.799764|13.107261|53.358707| |5.425788|4.095111|3.905246|4.697465|7.107522|8.392895|21.715940|73.516695| |7.082140|4.681024|3.904217|4.104001|5.431371|8.397306|21.716056|16.011645|73.516695| |4.228139|4.753454|7.004597|10.977504|7.083342|4.796019|5.056481|6.543152|5.472962|448.794386| |5.218108|7.919347|14.183905|8.142276|5.278327|4.650134|4.672074|5.478857|5.454801|52.733874|73.516695| |4.455660|6.506939|7.947913|5.323771|4.012392|3.805090|4.031074|4.711802|4.888913|36.832094|24.019160|36.858105| 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|2.697974|3.306265|3.575505|2.995607|2.521820|2.428998|2.810390|3.396667|3.505965|23.462131|7.999279|4.952563|0.109237|5.498598|0.125155|8.907178|0.224562|17.609651|0.500000| |3.732044|5.005222|5.160569|3.849559|3.172134|3.147914|3.499721|4.094812|4.380254|27.283882|11.822575|8.055264|0.162538|6.615733|0.139826|7.664515|0.192427|12.453641|0.247460|36.858105| |4.018037|5.421838|5.877102|4.381565|3.535901|3.442617|3.767386|4.417403|4.643111|30.853238|13.424717|7.310251|0.147763|5.961825|0.136662|7.045719|0.209964|8.988441|0.222058|17.552479|0.500000| |4.365558|6.300960|6.303355|4.348390|3.529687|3.547975|3.850348|4.437126|4.813426|29.338214|14.633036|13.877779|0.268668|7.899529|0.159879|6.730691|0.162665|7.846400|0.158396|13.469851|0.258795|73.516695| |3.484365|4.373496|4.085357|3.194633|2.793763|2.890593|3.319154|3.855469|4.274401|22.298802|8.178867|5.250027|0.122781|4.429805|0.100643|4.900519|0.126687|7.377130|0.184631|12.580680|0.251730|14.418059|36.858105| 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|2.046117|2.379171|2.410309|2.081205|1.847046|1.837892|2.212813|2.681872|2.838210|16.126045|4.956940|3.343943|0.085787|3.707224|0.087028|4.171339|0.096208|5.182531|0.134399|4.140810|0.095370|6.776598|4.130823|5.668303|14.498001|12.455481|0.247402|36.858105| |2.132899|2.491898|2.514045|2.155251|1.909818|1.905635|2.287356|2.763336|2.936132|16.583475|5.173502|3.603424|0.094681|3.989831|0.092583|4.202493|0.095243|4.994298|0.121825|4.151386|0.094339|7.253394|4.049671|5.650244|14.051520|8.929599|0.205790|17.561556|0.500000| |1.848503|2.127532|2.204606|1.947919|1.727046|1.693498|2.049616|2.512256|2.610015|15.527606|4.550474|2.982149|0.076522|3.468324|0.084475|3.993902|0.093461|4.496413|0.121958|3.474464|0.083905|5.698458|3.306163|4.730895|11.118839|7.519610|0.153976|12.446659|0.247134|36.858105| 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|1.873210|2.133617|2.121511|1.853313|1.674733|1.684710|2.056737|2.494697|2.663022|14.258196|4.235757|2.775975|0.072544|2.949295|0.071164|3.241150|0.078259|3.955574|0.106911|3.432426|0.081391|5.647194|3.658026|5.212743|9.507086|7.873522|0.208589|13.538088|0.258185|8.049317|0.161788|6.156903|0.129812|5.252651|0.123474|11.270762|4.008466|5.965316|11.223869|12.801080|73.516695| |2.440651|2.952898|3.398187|2.980610|2.456914|2.279177|2.642902|3.257009|3.244138|25.420750|7.942151|5.093858|0.117008|7.956843|0.196181|13.694661|0.265367|7.843994|0.193594|5.101831|0.131833|8.271771|3.814137|5.575634|12.449507|4.990846|0.113240|4.322876|0.118847|4.582624|0.156722|4.413438|0.122038|5.262235|0.203433|8.448312|4.133591|7.643825|5.985724|6.302549|5.867391|73.516695| |2.895339|3.614908|4.052180|3.353588|2.754872|2.615847|2.984787|3.605988|3.688802|26.524080|9.492142|7.944849|0.206130|13.565797|0.257959|7.994309|0.160875|6.204836|0.130484|5.319512|0.125678|11.472652|4.002863|5.998273|11.731664|4.535229|0.112293|4.249776|0.135701|3.956806|0.130955|3.341601|0.088394|3.581475|0.114917|6.592324|2.873129|5.137682|4.882445|5.864204|5.835554|12.536364|73.516695| |17.790985|8.920341|5.642244|4.959890|5.638273|8.945798|9.768996|8.824515|14.142642|27.425689|7.469725|3.837558|0.111869|2.943395|0.078156|2.651560|0.074966|2.723936|0.069623|3.426598|0.099886|7.025219|3.370168|7.373404|4.376627|2.227195|0.065439|1.983668|0.057451|1.778466|0.050741|1.693503|0.044399|1.863528|0.053864|3.657120|1.735228|3.300747|2.807512|2.861636|3.273848|3.963959|4.701690|0.500000| |8.934383|17.793572|8.936034|5.644588|4.944274|5.674350|5.664802|6.047600|7.158167|31.526383|12.723542|7.029600|0.194908|4.511290|0.111601|3.926734|0.108175|4.159957|0.100240|5.978331|0.168706|14.376132|5.428350|11.840766|6.416979|3.095336|0.091389|2.644427|0.077360|2.306269|0.066406|2.163062|0.055904|2.434341|0.071348|4.903582|2.194484|4.192619|3.503439|3.600014|4.212775|5.457817|6.872341|0.214502|0.500000| |5.634379|4.943824|5.629436|8.934602|17.799903|8.916403|9.777277|14.186243|8.828275|54.008985|7.576064|3.362768|0.094247|2.877616|0.084763|2.598271|0.078169|2.406374|0.063042|2.734294|0.084074|5.290301|2.434376|4.732570|3.761629|1.874456|0.052324|1.691391|0.048406|1.599284|0.046724|1.555292|0.042022|1.713674|0.050985|3.188004|1.626254|3.148563|2.539144|2.576726|2.740540|4.005617|4.381589|0.124274|0.107487|0.500000| |3.240912|3.986898|3.664904|2.901916|2.572131|2.685365|3.126644|3.633777|4.070748|20.368403|7.258830|4.935110|0.121742|4.241421|0.095720|4.470441|0.110791|6.472778|0.155304|8.921290|0.176608|13.504020|17.564680|16.489564|11.648071|6.419116|0.239851|4.685110|0.131317|3.535639|0.095526|3.254977|0.078263|3.784205|0.103785|8.983848|3.206002|5.865696|5.314751|5.234258|7.451130|6.451225|7.312692|0.088769|0.138903|0.062658|0.500000| |2.995488|3.609315|3.474770|2.840792|2.511055|2.567428|3.006069|3.542375|3.869002|20.481867|6.936297|4.263798|0.100726|3.882185|0.090560|4.569423|0.120726|6.989508|0.203870|8.917020|0.210172|10.300736|17.530559|16.454943|10.618945|6.212907|0.212610|4.220730|0.109054|3.419318|0.091487|3.426076|0.082332|4.324428|0.116876|10.659066|3.878065|7.572474|5.642582|4.977564|6.796870|6.622490|6.293566|0.080747|0.117529|0.061874|0.299367|0.500000| |3.746055|4.343087|3.701000|2.996983|2.776954|3.027147|3.572408|4.073949|4.756569|20.179338|6.616641|3.907801|0.098886|3.228052|0.078094|3.358266|0.091267|4.250893|0.113447|5.967626|0.157808|9.329658|9.825560|35.770079|6.827591|3.796346|0.125681|3.041202|0.083691|2.527819|0.068655|2.455927|0.061130|2.843146|0.078164|6.242456|2.631934|5.033941|4.152904|3.908838|5.139141|4.930049|5.276378|0.107023|0.150038|0.067270|0.229707|0.226744|0.500000| |1.741965|1.964688|2.029375|1.832222|1.648123|1.615829|1.977090|2.439162|2.518270|14.652722|4.072158|2.435230|0.060622|2.639863|0.066689|3.265909|0.086783|3.879348|0.129584|3.206390|0.084548|4.740860|3.261637|4.825807|7.178740|4.952897|0.123095|4.297996|0.096651|4.554579|0.111078|6.667168|0.157669|8.945877|0.176057|13.490780|17.597125|16.401697|13.018879|6.653914|7.409854|6.114235|4.614025|0.046702|0.058290|0.042769|0.087673|0.106408|0.073160|0.500000| |1.678092|1.894040|2.001886|1.832996|1.635795|1.578262|1.927688|2.398422|2.432635|15.071396|4.067690|2.413644|0.060048|2.723233|0.070318|3.421708|0.091659|3.740033|0.122993|2.981165|0.079799|4.513849|2.848624|4.281917|6.812682|4.255391|0.101053|3.895287|0.090759|4.599790|0.119874|7.131779|0.206814|8.928845|0.209608|10.299775|17.519785|16.455104|11.544996|6.739047|6.312681|6.895495|4.753987|0.044518|0.055306|0.042758|0.076224|0.088687|0.063777|0.300474|0.500000| |1.852537|2.089028|2.204917|2.020084|1.804852|1.742454|2.121625|2.634340|2.671692|16.451735|4.434411|2.530138|0.061801|2.731060|0.070545|3.489242|0.099704|3.962511|0.141060|3.339662|0.094183|4.810987|3.250085|4.978865|6.456663|3.906052|0.099580|3.234778|0.078003|3.352694|0.089489|4.286818|0.113244|5.976308|0.155335|9.451890|9.826907|35.787410|7.235446|4.964065|5.314733|6.369297|4.510326|0.049024|0.060771|0.047044|0.082287|0.106127|0.073960|0.233497|0.221887|0.500000| |1.542705|1.727833|1.769015|1.599834|1.449680|1.429592|1.763346|2.177471|2.260359|12.783369|3.529789|2.200194|0.057021|2.433839|0.061619|2.779211|0.069930|3.111298|0.090495|2.601716|0.065813|4.204346|2.615317|3.914989|6.597836|4.602058|0.110995|5.647261|0.123987|7.513899|0.153247|9.935951|0.227995|5.952036|0.131929|9.104432|5.129263|6.660550|35.728301|14.376175|10.948609|5.461461|4.638825|0.041691|0.051458|0.037738|0.075956|0.078182|0.059803|0.150541|0.142858|0.094535|0.500000| |1.644160|1.852601|1.879090|1.678244|1.518520|1.507876|1.853322|2.274079|2.384629|13.237738|3.755139|2.428554|0.064371|2.686632|0.066923|2.908113|0.070644|3.234264|0.087619|2.747354|0.067345|4.658165|2.749033|4.089894|7.408854|5.035659|0.122328|8.109003|0.194821|9.940633|0.193592|6.662913|0.155902|4.645648|0.114721|8.088731|3.635667|5.289102|11.861782|35.648886|16.271941|5.629944|5.450313|0.044588|0.055796|0.039279|0.083606|0.078443|0.062300|0.101205|0.096924|0.074300|0.223169|0.500000| |1.935496|2.199335|2.151774|1.868313|1.698036|1.725314|2.109797|2.545642|2.749120|14.175439|4.247513|2.799798|0.074016|2.888339|0.069454|3.091697|0.075027|3.796817|0.100705|3.461228|0.081416|5.804496|3.821163|5.485022|8.933222|7.006359|0.213400|9.778888|0.237721|5.969166|0.133023|4.765594|0.105974|4.368763|0.106445|9.656029|3.480979|5.397526|8.644872|9.840830|35.768865|5.428711|5.714356|0.053297|0.068589|0.043262|0.126497|0.108814|0.085652|0.100872|0.085713|0.076066|0.132296|0.188718|0.500000| |2.357470|2.838144|3.190770|2.783573|2.326201|2.185550|2.550351|3.134327|3.153498|23.270448|7.290657|4.942121|0.118164|7.707562|0.182335|10.037498|0.191115|7.125124|0.167175|4.788668|0.118320|8.159661|3.707744|5.381556|13.680775|5.352994|0.118636|4.945546|0.140719|5.340066|0.197541|4.736151|0.130124|5.249549|0.194341|8.495891|3.938385|6.898871|6.287131|7.228672|6.449875|35.665371|15.068176|0.060391|0.082993|0.059244|0.101857|0.099376|0.075126|0.092867|0.103209|0.090698|0.090997|0.099132|0.092620|0.500000| |2.839749|3.475618|3.903624|3.322043|2.752903|2.600787|2.984218|3.624474|3.677799|26.559082|8.758642|6.848737|0.201750|9.805686|0.243038|6.004052|0.133625|4.770571|0.106347|4.346101|0.106910|9.514474|3.426073|5.342901|8.879896|3.739161|0.094766|3.633913|0.116253|3.454324|0.113089|2.938733|0.079018|3.074167|0.096980|5.585743|2.534310|4.523656|4.379830|5.336883|5.181325|9.978517|35.777295|0.071994|0.100940|0.068913|0.098043|0.084644|0.074383|0.064168|0.066497|0.062977|0.065867|0.077792|0.079837|0.180939|0.500000| 2179.628530 -13113.283073 5012.293792 -243.894432 -6165.255182 3982.722504 -2182.532678 2.001332 3D5290000000001A 453B7B305227FCE0 44BB0EF480275F62 41C53F13BFFFFFFF 37C16C2614EA0800 4336EEC516D23DF0