Version2.0 2019-11-15T19:23:11Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 20-Oct-2019 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE C[C@@H](C(=O)Nc1ccccc1Cc2ccccc2)Sc3nnc(n3c4ccccc4)C[NH+]5CCCC5 C45830150 RHF 6-31G(d) (6D,7F) C[C@@H](C(=O)Nc1ccccc1Cc2ccccc2)Sc3nnc(n3c4ccccc4)C[NH+]5CCCC5 C01[X(C29H32N5O1S1)] 198 C1 608 O=C([C@@H](Sc1nnc(n1c1ccccc1)C[NH+]1CCCC1)C)Nc1ccccc1Cc1ccccc1 O=C([C@@H](Sc1nnc(n1c1ccccc1)C[NH+]1CCCC1)C)Nc1ccccc1Cc1ccccc1 C[C@H](Sc1nnc(C[NH+]2CCCC2)n1c3ccccc3)C(=O)Nc4ccccc4Cc5ccccc5 InChIKey=GRIIFAFCFXLUDM-QFIPXVFZSA-O InChI=1S/C29H31N5OS/c1-22(28(35)30-26-17-9-8-14-24(26)20-23-12-4-2-5-13-23)36-29-32-31-27(21-33-18-10-11-19-33)34(29)25-15-6-3-7-16-25/h2-9,12-17,22H,10-11,18-21H2,1H3,(H,30,35)/p+1/t22-/m0/s1 InChI=1/C29H31N5OS/c1-22(28(35)30-26-17-9-8-14-24(26)20-23-12-4-2-5-13-23)36-29-32-31-27(21-33-18-10-11-19-33)34(29)25-15-6-3-7-16-25/h2-9,12-17,22H,10-11,18-21H2,1H3,(H,30,35)/p+1/t22-/m0/s1/fC29H32N5OS/h30,33H/q+1 C[C@@H](C(=O)Nc1ccccc1Cc2ccccc2)Sc3nnc(n3c4ccccc4)C[NH+]5CCCC5 C01[X(C29H32N5O1S1)] 198 C01 608 O=C([C@@H](Sc1nnc(n1c1ccccc1)C[NH+]1CCCC1)C)Nc1ccccc1Cc1ccccc1 O=C([C@@H](S[C@H]1NN=C(N1c1ccccc1)C[NH]1CCCC1)C)Nc1ccccc1Cc1ccccc1 C[C@H](S[C@H]1NN=C(C[NH]2CCCC2)N1c3ccccc3)C(=O)Nc4ccccc4Cc5ccccc5 InChIKey=TVLXHSBOVLTOLK-ZTOMLWHTSA-N InChI=1S/C29H34N5OS/c1-22(28(35)30-26-17-9-8-14-24(26)20-23-12-4-2-5-13-23)36-29-32-31-27(21-33-18-10-11-19-33)34(29)25-15-6-3-7-16-25/h2-9,12-17,22,29,32-33H,10-11,18-21H2,1H3,(H,30,35)/t22-,29-/m0/s1 InChI=1/C29H34N5OS/c1-22(28(35)30-26-17-9-8-14-24(26)20-23-12-4-2-5-13-23)36-29-32-31-27(21-33-18-10-11-19-33)34(29)25-15-6-3-7-16-25/h2-9,12-17,22,29,32-33H,10-11,18-21H2,1H3,(H,30,35)/t22-,29-/m0/s1/f/h30H 3853.6550551824 -1861.2399852 1-A 25778.4480 132 476 608 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3248.5194 3250.8661 3269.9748 3281.1541 3286.3655 3289.8908 3291.3546 3306.0372 3306.0678 3320.8792 3322.1386 3344.3697 3345.5654 3356.0819 3359.7377 3362.2280 3365.2659 3367.5802 3371.5364 3374.2029 3379.4326 3381.8617 3387.2169 3391.2231 3392.1806 3397.1137 3406.6542 3432.5271 3677.4154 3858.3410 5.4549 5.4048 5.4346 4.2559 2.0025 3.7720 5.3166 4.4368 3.6737 5.6299 2.6968 4.8102 6.7933 5.2597 3.9822 6.0066 5.6880 3.9761 3.5424 4.6611 4.5605 4.3396 3.6463 2.2993 1.5343 4.6699 2.9975 4.2950 4.4589 3.6659 4.2315 5.2871 5.1414 5.1784 3.2673 4.0824 2.9311 2.9673 2.4375 3.9968 3.7666 3.2289 13.1722 3.6693 2.3371 1.6610 3.7900 3.2582 5.9603 5.6646 4.8424 5.3434 3.0480 5.7825 5.2493 3.7882 2.8493 2.5985 4.7021 6.4169 4.3535 2.6363 1.7091 1.6333 1.9406 1.4701 1.9499 2.3473 3.0486 3.0104 4.1429 2.5833 1.2394 1.2466 2.5236 1.5110 1.6848 1.8797 3.0756 1.7601 1.6159 1.4722 1.9509 1.4357 5.4554 2.6246 4.7201 5.1071 1.3688 2.7458 1.4816 1.3287 4.3036 1.9839 1.4673 1.7434 1.7387 2.3579 2.4597 2.3724 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339.33 354.92 367.50 408.80 431.48 448.90 458.67 475.75 505.24 515.55 579.23 609.19 649.79 652.20 656.94 663.03 676.88 706.25 715.85 752.11 778.81 830.97 871.81 881.92 899.28 901.57 922.36 969.47 972.98 984.14 989.03 1075.46 1085.84 1110.61 1119.36 1120.10 1129.69 1147.53 1158.45 1179.55 1196.34 1198.80 1225.83 1233.40 1257.97 1274.92 1275.80 1299.19 1343.41 1346.52 1381.47 1385.39 1392.57 1417.91 1452.33 1454.51 1468.39 1515.26 1516.16 1519.36 1546.55 1555.03 1566.68 1568.11 1569.32 1589.43 1591.24 1599.03 1603.27 1614.28 1618.31 1627.09 1629.04 1649.38 1652.00 1657.77 1661.42 1671.25 1696.87 1698.74 1702.86 1703.81 1722.20 1739.89 1748.65 1760.01 1762.83 1767.42 1857.06 1860.63 1864.05 1875.93 1883.61 1885.03 1888.18 1922.05 1922.14 1928.07 1950.08 1973.38 1996.65 2001.19 2012.95 2063.62 2067.40 2077.11 2100.03 2112.13 2116.45 2119.44 2134.20 2147.23 2158.97 2166.60 2195.00 2222.30 2250.93 2252.18 2278.96 2301.99 2327.22 2327.34 2333.44 2339.56 2347.87 2352.16 2353.51 2362.43 2369.61 2375.67 2383.64 2386.86 2401.53 2408.09 2415.55 2481.03 2550.16 2562.94 2568.81 2575.74 2590.13 2600.67 2611.48 2813.01 4622.26 4640.46 4673.89 4677.27 4704.76 4720.85 4728.35 4733.42 4735.53 4756.65 4756.69 4778.00 4779.82 4811.80 4813.52 4828.65 4833.91 4837.50 4841.87 4845.20 4850.89 4854.73 4862.25 4865.74 4873.45 4879.21 4880.59 4887.69 4901.42 4938.64 5290.98 5551.29 0.611566 0.642517 0.643461 0.540297 -1860.628419 -1860.597469 -1860.596524 -1860.699688 3.460138D-04 MUNgauss RevisionA1.9 retrievium 15-Nov-2019 DUDE C[C@@H](C(=O)Nc1ccccc1Cc2ccccc2)Sc3nnc(n3c4ccccc4)C[NH+]5CCCC5 C45830150 RHF 6-31G(d) (6D,10F) C1 498.232731 |X|Y|Z| 68.013360 38.857695 140.151114 71.816231 34 6 7 16 28 5 1 |36.858105| |12.427137|36.858105| |8.832597|17.636953|0.500000| |7.565486|12.460739|0.244596|36.858105| |5.833551|8.016029|0.166727|15.895862|73.516695| |6.060948|7.898983|0.204577|14.110674|14.937415|53.358707| |4.301893|5.026579|0.132759|7.686569|11.665252|18.243539|36.858105| |3.854589|4.251223|0.107039|6.287878|11.421843|10.611789|13.742201|36.858105| |3.023028|3.254749|0.084516|4.340150|7.992535|6.994594|7.938076|13.759374|36.858105| |2.689319|2.913118|0.078474|3.710617|6.541153|6.182852|6.870153|7.944011|13.783731|36.858105| |2.832788|3.134401|0.087208|3.952203|6.596298|7.040985|7.971787|6.904797|7.972010|13.755587|36.858105| |3.472601|3.985796|0.112627|5.234377|8.134913|10.709872|13.625739|7.874706|6.823818|7.870052|13.722667|36.858105| |3.377109|3.933370|0.119650|4.661863|6.959343|9.014518|7.469510|4.983879|4.420217|5.007082|7.565686|12.545074|36.858105| |3.638380|4.002397|0.125722|4.349822|6.283420|8.209090|5.857426|4.195921|3.679753|3.975224|5.308871|7.398577|12.500897|36.858105| |3.388052|3.471251|0.104097|3.755338|5.594486|6.825591|5.165240|4.022353|3.655044|3.969331|5.066240|6.213398|7.490233|13.677178|36.858105| |3.272328|3.192746|0.096119|3.257196|4.898978|5.509824|3.932597|3.261124|2.979709|3.136109|3.725113|4.324275|4.990592|7.892523|13.765176|36.858105| |3.371333|3.283416|0.102448|3.164756|4.719442|5.133646|3.451741|2.865907|2.581609|2.668936|3.126563|3.678652|4.408757|6.810091|7.922927|13.732035|36.858105| |3.623190|3.724552|0.122994|3.496826|5.109905|5.651356|3.635611|2.925445|2.588763|2.668804|3.178581|3.882192|4.995695|7.876370|6.883450|7.961043|13.771662|36.858105| |3.781306|4.189262|0.141201|4.138275|5.916714|7.106452|4.546722|3.439977|2.997689|3.130980|3.901290|5.086900|7.532335|13.698071|7.969607|6.900032|7.935368|13.724799|36.858105| |6.791570|10.377963|0.221026|7.112375|12.156479|6.650028|3.720468|3.400456|2.747353|2.465530|2.582261|3.098186|3.049836|2.983279|2.629819|2.452935|2.533539|2.845294|3.132089|388.023441| |5.656467|6.960092|0.194103|4.711167|7.624356|5.156576|2.986298|2.694180|2.262016|2.095335|2.226086|2.633475|2.719264|2.766925|2.446697|2.357538|2.528544|2.888601|3.056603|77.325884|36.858105| |5.607008|6.410752|0.206513|4.310220|6.641348|5.056197|2.917498|2.575350|2.178596|2.051628|2.214370|2.635367|2.809014|2.966896|2.612605|2.569114|2.845479|3.326131|3.420708|49.304368|14.754559|53.358707| |4.117557|4.407411|0.135981|3.303831|5.296316|4.007336|2.421734|2.176984|1.887199|1.794960|1.926255|2.238323|2.393234|2.526138|2.262486|2.258907|2.517805|2.900940|2.907225|35.077818|8.898967|19.110683|53.358707| |3.674372|3.969438|0.115636|3.090074|5.148579|3.672671|2.259816|2.072133|1.807304|1.708179|1.809955|2.076542|2.178859|2.245016|2.025019|2.001107|2.182074|2.466649|2.510952|35.305809|8.880639|12.174491|20.304398|36.858105| |4.146424|4.695271|0.129719|3.607230|6.150316|4.092402|2.489334|2.300607|1.980884|1.845609|1.940165|2.237289|2.301484|2.323202|2.085882|2.025470|2.165985|2.436360|2.542958|49.715558|13.960452|11.909500|11.914128|13.926737|53.358707| |3.485502|3.899300|0.103493|3.241708|5.826063|3.667758|2.299437|2.180066|1.899197|1.758882|1.820864|2.063320|2.081849|2.060842|1.869084|1.802490|1.894168|2.094828|2.201009|42.271275|7.543965|7.261779|7.285286|7.589371|18.112520|36.858105| |3.030635|3.514587|0.094528|3.090370|5.675788|3.535026|2.260330|2.147988|1.890150|1.760585|1.821714|2.049179|2.067406|2.003233|1.802324|1.717975|1.791644|1.988287|2.122192|36.982525|5.739442|5.917987|5.856870|5.562040|10.648648|13.724525|36.858105| |2.593645|2.922429|0.077638|2.682662|5.049926|3.113824|2.044110|1.982745|1.771743|1.647695|1.683067|1.860548|1.853182|1.783627|1.624094|1.547786|1.598290|1.749198|1.861508|28.831223|4.134804|4.529262|4.510533|4.082614|7.002747|7.951803|13.743021|36.858105| |2.486626|2.693390|0.070533|2.473386|4.674454|2.881764|1.903371|1.871687|1.679961|1.553534|1.572181|1.725249|1.703297|1.654682|1.528034|1.467308|1.510936|1.632804|1.717548|25.807797|3.683485|4.108709|4.126481|3.712205|6.184134|6.898658|7.934533|13.742663|36.858105| |2.722235|2.858000|0.074098|2.551499|4.762237|2.955041|1.928232|1.894415|1.687638|1.553544|1.572847|1.735084|1.712701|1.687971|1.569193|1.519907|1.571892|1.691382|1.759805|27.449249|4.054150|4.490465|4.545484|4.165339|7.004283|7.963705|6.860474|7.924927|13.737725|36.858105| |3.243502|3.404830|0.088335|2.894959|5.277441|3.307904|2.106661|2.037320|1.789273|1.647174|1.684187|1.884948|1.877233|1.870289|1.728171|1.680160|1.754691|1.904373|1.974723|34.197823|5.527506|5.830220|5.930344|5.770530|10.641246|13.744157|7.895890|6.852158|7.928656|13.750979|36.858105| |2.879924|3.031859|0.087416|2.495522|4.238277|3.035504|1.923392|1.786953|1.587105|1.510226|1.590744|1.792651|1.877421|1.928409|1.761660|1.752164|1.904387|2.121540|2.137734|25.951787|5.295082|7.259980|10.613296|12.797608|10.214224|6.144171|4.924019|3.910416|3.659301|4.080921|5.271437|36.858105| |2.509058|2.722116|0.079185|2.318890|3.977253|2.850765|1.833461|1.702457|1.526355|1.464104|1.545569|1.730268|1.822283|1.844120|1.672144|1.648527|1.782645|1.996230|2.038032|23.257447|4.397276|5.903976|7.718150|7.689309|7.974349|5.398455|5.071728|4.099044|3.640805|3.752772|4.448252|12.692866|53.358707| |2.549370|2.820191|0.081031|2.425203|4.216472|2.944163|1.895626|1.767482|1.581854|1.510993|1.589348|1.778949|1.859432|1.856736|1.676770|1.636801|1.753121|1.962273|2.031807|25.077390|4.626118|5.825355|7.068804|7.226696|8.742191|6.516613|6.623750|5.142777|4.324844|4.289873|5.032059|9.329372|25.673306|0.500000| |2.115663|2.248178|0.064712|1.964856|3.402069|2.447127|1.602299|1.503505|1.364594|1.313627|1.378465|1.522959|1.596080|1.614447|1.481495|1.467587|1.579250|1.743832|1.766846|18.690360|3.297756|4.445102|5.504689|4.970736|5.621724|4.098242|3.974240|3.542782|3.294458|3.359915|3.715924|7.568571|17.239123|0.258187|36.858105| |1.917733|2.064628|0.059969|1.840605|3.189478|2.322105|1.537126|1.438576|1.316008|1.277788|1.345706|1.478830|1.560610|1.567040|1.431923|1.412601|1.517641|1.681648|1.714160|16.847382|2.866670|3.894796|4.628739|3.909814|4.634577|3.378953|3.486978|3.179268|2.877521|2.813640|3.016300|5.046905|10.742905|0.193103|12.388195|36.858105| |2.071889|2.279904|0.067537|2.023842|3.469706|2.564213|1.686706|1.558196|1.419550|1.385336|1.473676|1.632436|1.746274|1.749667|1.576905|1.547950|1.673244|1.884317|1.936876|18.478166|3.186626|4.408449|5.230972|4.269567|5.021863|3.495422|3.671227|3.197388|2.786319|2.706072|2.971601|5.056119|10.936061|0.200999|7.751004|12.311875|36.858105| |2.440011|2.689936|0.080724|2.307992|3.897923|2.895965|1.866015|1.708500|1.536713|1.491388|1.593300|1.789093|1.921895|1.950064|1.748820|1.724117|1.883587|2.143099|2.190521|21.965120|4.080062|5.833902|7.520075|6.226456|6.588942|4.219559|4.166615|3.404585|2.971647|2.989826|3.462075|7.492090|17.239196|0.257985|8.005559|7.804401|12.490209|36.858105| |17.562550|8.825447|0.212423|6.860775|9.171725|8.887651|4.659253|4.071572|3.191705|2.866897|3.056624|3.789938|3.693741|4.179444|4.012492|3.928975|4.002318|4.177723|4.277663|36.005707|4.454694|6.356321|4.900294|3.167750|4.672052|2.930445|2.612282|2.272909|2.180586|2.357458|2.744256|2.559755|3.081100|0.063338|1.936532|1.776768|1.923098|2.240435|0.500000| |17.616452|8.807979|0.212606|5.505370|8.081831|6.334024|3.507574|3.167943|2.583789|2.346770|2.478472|2.974240|2.982634|3.261685|3.050541|3.042546|3.246141|3.510707|3.521590|45.003608|6.355714|9.196372|6.679365|4.240573|6.312020|3.729301|3.125235|2.641918|2.552073|2.852635|3.494410|3.251784|3.727224|0.076160|2.290380|2.042982|2.197624|2.637678|0.302078|0.500000| |17.590120|8.794866|0.173214|6.944856|10.832296|7.323502|4.095977|3.920670|3.077230|2.666383|2.723687|3.246840|3.039461|3.179903|3.034608|2.916171|2.925725|3.058362|3.195291|45.093714|4.933774|6.233116|4.862610|3.343263|5.245361|3.415257|2.971476|2.603503|2.546442|2.811671|3.295814|2.691820|3.204176|0.067012|2.013306|1.820522|1.938969|2.250147|0.300568|0.299877|0.500000| |6.249605|7.697432|0.230137|9.469935|10.859414|26.042300|9.243651|5.873279|4.321457|4.053320|4.802426|7.270786|7.323866|7.798505|6.093361|4.889560|4.642554|5.283490|6.920570|32.498940|3.825659|5.372925|4.231756|2.771231|4.095994|2.632443|2.509631|2.192081|2.030078|2.095280|2.367355|2.281693|2.901248|0.060451|1.825172|1.732317|1.923788|2.191180|0.202397|0.137259|0.143219|0.500000| |4.214597|4.541064|0.108718|6.823535|13.778201|9.728170|8.939036|17.790090|8.925057|5.654685|4.974210|5.625884|4.070872|3.619450|3.492373|2.963195|2.666911|2.721417|3.115469|26.323369|2.839623|3.621614|3.048373|2.152388|3.299087|2.318424|2.265101|2.098609|1.999171|2.037317|2.189239|1.849555|2.378794|0.050578|1.541744|1.462901|1.573540|1.731375|0.120137|0.094528|0.125181|0.149214|0.500000| |2.764839|2.914725|0.074935|3.760108|7.176219|5.673625|5.652866|8.945749|17.724353|8.913188|5.655867|4.926998|3.537944|3.061441|3.083360|2.609252|2.289376|2.279137|2.576440|18.091407|2.102404|2.736104|2.394641|1.700731|2.540471|1.812197|1.804984|1.712704|1.639010|1.645651|1.727344|1.505920|1.971188|0.041746|1.303409|1.255389|1.343808|1.447632|0.080056|0.066385|0.079884|0.099324|0.215834|0.500000| |2.341639|2.503222|0.067718|3.076620|5.487489|4.921649|4.951142|5.644697|8.908102|17.724928|8.917666|5.620607|4.093487|3.375078|3.433204|2.802579|2.400525|2.378664|2.731306|15.455187|1.876503|2.503941|2.219915|1.559791|2.280505|1.608168|1.615390|1.525345|1.444182|1.440046|1.515160|1.393497|1.846541|0.038849|1.226780|1.197745|1.293150|1.381723|0.068926|0.057682|0.064832|0.091937|0.124181|0.214128|0.500000| |2.512357|2.759267|0.078188|3.323507|5.542123|5.703973|5.661625|4.967822|5.665620|8.940689|17.708825|8.949910|7.070834|5.088315|4.907732|3.651473|3.068033|3.107976|3.783658|16.481787|2.048809|2.800837|2.469298|1.702585|2.456376|1.693664|1.700722|1.575487|1.470567|1.467071|1.566481|1.509821|2.009422|0.042025|1.323956|1.301212|1.427244|1.533136|0.075124|0.062284|0.066698|0.113025|0.107873|0.124348|0.215825|0.500000| |2.833796|3.227192|0.097273|3.718827|5.812175|6.598646|5.588249|4.197839|4.013269|4.831167|7.434045|8.968512|17.556810|8.925942|6.471032|4.531945|3.995334|4.410407|6.147871|18.704286|2.390757|3.360199|2.932315|1.976832|2.816103|1.891397|1.894429|1.715606|1.578749|1.578172|1.713710|1.730953|2.309874|0.048029|1.501561|1.481565|1.656290|1.799462|0.085095|0.071022|0.071994|0.143655|0.096425|0.091231|0.115064|0.231223|0.500000| |3.501316|4.322531|0.135814|5.066263|7.493466|9.262159|6.773828|4.620757|3.989535|4.303582|5.884326|8.906622|17.541669|8.918536|5.592072|4.191407|3.987092|4.790240|7.346283|24.175390|3.024604|4.235418|3.571317|2.387268|3.453466|2.280677|2.287188|2.026838|1.837059|1.835181|2.021249|2.037386|2.712794|0.056794|1.727269|1.694542|1.918708|2.119164|0.102845|0.086417|0.086506|0.204911|0.108953|0.090808|0.099626|0.152236|0.305173|0.500000| |3.120678|3.183921|0.092340|3.577360|5.495063|6.479221|5.413070|4.390103|4.172129|4.708541|6.065291|6.787703|6.947385|8.903006|17.719685|8.940506|5.644956|4.957665|5.656652|17.546328|2.253956|3.210579|2.798769|1.869238|2.643297|1.766576|1.713049|1.559712|1.473575|1.508295|1.645682|1.638347|2.124000|0.043673|1.391523|1.346606|1.473374|1.620061|0.101247|0.077346|0.080008|0.148671|0.102939|0.096575|0.112767|0.163125|0.176521|0.140572|0.500000| |2.962769|2.822959|0.082871|2.892373|4.457094|4.758955|3.486855|3.029608|2.836200|2.978883|3.415493|3.766637|4.076067|5.630118|8.937241|17.717140|8.909780|5.655160|4.966021|15.798597|2.133245|3.133364|2.791564|1.835813|2.527877|1.669664|1.589703|1.444900|1.380468|1.432745|1.573705|1.624551|2.077988|0.042079|1.371109|1.318378|1.432107|1.585526|0.098133|0.077001|0.075149|0.112183|0.077238|0.070205|0.075378|0.093547|0.106064|0.096331|0.216293|0.500000| |3.096771|2.936954|0.090346|2.779879|4.223626|4.342748|2.930385|2.514414|2.289556|2.347594|2.678194|3.060895|3.530436|4.919514|5.638754|8.900072|17.720649|8.911088|5.641137|16.576744|2.371025|3.652480|3.303874|2.103171|2.805102|1.805004|1.697406|1.520209|1.446966|1.512757|1.687095|1.857044|2.354326|0.046916|1.544406|1.480570|1.621050|1.823496|0.100817|0.085010|0.075539|0.105447|0.066070|0.057357|0.059506|0.073288|0.090911|0.090729|0.124186|0.214612|0.500000| |3.465718|3.555380|0.119076|3.206785|4.750706|4.925581|3.135008|2.586419|2.298045|2.347020|2.736428|3.273452|4.083489|5.622654|4.957182|5.651629|8.915543|17.713838|8.915740|19.991482|2.978589|4.817191|4.296960|2.629180|3.448379|2.150055|2.029934|1.774661|1.654214|1.718343|1.946549|2.267571|2.897969|0.057486|1.854806|1.788733|2.016793|2.316263|0.107481|0.096855|0.081006|0.123521|0.067997|0.056976|0.058732|0.074542|0.102563|0.114065|0.107599|0.124163|0.214548|0.500000| |3.713506|4.358141|0.153281|4.219540|6.062749|6.902446|4.313629|3.285821|2.855847|2.962915|3.654298|4.740652|7.008627|8.908943|5.654162|4.963715|5.649285|8.925720|17.686844|23.883235|3.328015|5.097970|4.313637|2.724903|3.752198|2.365656|2.304428|1.999031|1.819580|1.850632|2.084335|2.301940|3.023190|0.061690|1.904390|1.859888|2.135957|2.425845|0.111220|0.097218|0.086936|0.178094|0.083493|0.068581|0.072092|0.098554|0.162395|0.226229|0.124146|0.107706|0.124180|0.215899|0.500000| |3.029514|3.646570|0.100892|3.231084|5.858133|3.727547|2.377533|2.224605|1.956122|1.837870|1.922116|2.175886|2.223384|2.134158|1.892236|1.790508|1.872220|2.105011|2.275804|37.524265|5.819745|6.160496|5.995775|5.422776|9.795128|8.908947|17.705669|8.883365|5.636655|4.945493|5.630930|4.672319|6.936277|0.184941|3.893587|3.584829|4.001958|4.532479|0.073302|0.085795|0.080803|0.073726|0.064334|0.051437|0.046713|0.049985|0.056615|0.069403|0.049750|0.045691|0.048941|0.059783|0.069777|0.500000| |2.354949|2.672805|0.071646|2.520897|4.772909|2.968547|1.978996|1.924380|1.737395|1.625321|1.658326|1.818686|1.811406|1.724876|1.567656|1.486471|1.528327|1.672302|1.790432|25.344992|3.541508|4.005317|3.972623|3.468648|5.677962|5.653390|8.925836|17.733411|8.907445|5.639851|4.942624|3.362039|4.977561|0.125641|3.254177|3.060986|3.104154|3.175323|0.058181|0.065830|0.065501|0.057872|0.056159|0.046730|0.041984|0.043303|0.046943|0.055146|0.041983|0.038569|0.040300|0.046996|0.053555|0.214398|0.500000| |2.215102|2.376277|0.062324|2.229457|4.239736|2.632017|1.765232|1.752275|1.590508|1.473184|1.481417|1.608775|1.580834|1.530557|1.421835|1.365199|1.398644|1.501462|1.577654|21.873181|3.059224|3.513225|3.526963|3.079597|4.922852|4.966581|5.646811|8.920777|17.733283|8.919263|5.645108|3.087773|4.242402|0.100382|2.931430|2.623670|2.510739|2.608594|0.054689|0.062661|0.063392|0.051400|0.051923|0.043405|0.038282|0.038605|0.040970|0.047089|0.038297|0.035848|0.037279|0.042130|0.046215|0.123995|0.214918|0.500000| |2.530638|2.585392|0.066847|2.334088|4.359315|2.733896|1.801362|1.786281|1.602581|1.473589|1.482793|1.623448|1.594653|1.578466|1.482373|1.442990|1.487629|1.584935|1.637279|23.707024|3.451114|3.957012|4.014990|3.559677|5.678438|5.660117|4.946989|5.640918|8.909227|17.735514|8.933457|3.559741|4.414226|0.099372|3.013689|2.538685|2.408358|2.630520|0.061511|0.073710|0.073535|0.053909|0.053503|0.043702|0.038114|0.038470|0.040957|0.047029|0.039737|0.038032|0.039974|0.044649|0.047412|0.107426|0.124061|0.214997|0.500000| |3.431923|3.431488|0.088623|2.861904|5.136651|3.290660|2.085694|2.017912|1.768916|1.626112|1.662059|1.861992|1.854154|1.873465|1.747181|1.715634|1.798517|1.937888|1.983180|32.715656|5.438038|5.985695|6.142109|5.788959|9.786694|8.921256|5.631924|4.942109|5.634201|8.883378|17.724154|5.251257|5.613228|0.122038|3.500626|2.815010|2.762664|3.261761|0.080281|0.105829|0.097509|0.065990|0.060405|0.047466|0.041539|0.042920|0.046909|0.054963|0.046118|0.044796|0.048351|0.055154|0.057573|0.124107|0.107368|0.123974|0.214441|0.500000| |2.747382|2.840280|0.079743|2.372284|4.095778|2.867521|1.832325|1.725395|1.537379|1.454511|1.517647|1.697721|1.754467|1.793561|1.654528|1.644642|1.769203|1.943333|1.959079|24.689115|4.741206|6.139677|7.993720|8.878993|9.259044|6.478878|4.994490|4.155066|4.101074|4.801932|6.251069|17.629270|12.423990|0.222732|7.149997|4.627241|4.294157|5.553952|0.067565|0.085745|0.073023|0.059269|0.049990|0.040811|0.037393|0.039928|0.045015|0.052498|0.043078|0.042671|0.048035|0.057069|0.057966|0.123369|0.096927|0.095404|0.117135|0.176327|0.500000| |2.741231|2.819935|0.082314|2.328780|3.913061|2.884946|1.835703|1.700669|1.517616|1.452384|1.534598|1.725241|1.819880|1.894276|1.741828|1.753134|1.924941|2.138680|2.117442|22.866961|4.521795|6.694575|10.112363|9.076762|7.688686|4.628960|3.861315|3.201773|3.050362|3.386466|4.195336|17.657368|12.377458|0.181706|6.886637|4.792478|4.769281|6.967203|0.068912|0.086827|0.070661|0.060922|0.048641|0.039973|0.037316|0.040651|0.046784|0.054470|0.044818|0.045252|0.052673|0.064283|0.062961|0.104098|0.078547|0.073558|0.085067|0.120918|0.299780|0.500000| |2.060408|2.177354|0.061680|1.917931|3.360616|2.372272|1.560080|1.477530|1.343044|1.286454|1.340306|1.474449|1.529151|1.538858|1.419227|1.402348|1.496862|1.639605|1.666362|18.380802|3.163591|4.134639|4.951990|4.555353|5.472797|4.264588|4.154677|3.870272|3.711441|3.781955|4.040305|6.630120|12.249810|0.231931|17.641886|8.583069|5.747492|5.770014|0.052148|0.061687|0.055186|0.048754|0.042327|0.035815|0.033427|0.035665|0.039951|0.045802|0.037239|0.036542|0.040639|0.048016|0.049580|0.108332|0.097702|0.092086|0.094562|0.104119|0.202987|0.159769|0.500000| |2.076738|2.166959|0.062548|1.885042|3.240688|2.365126|1.548684|1.452467|1.319935|1.272543|1.336253|1.475035|1.549238|1.583548|1.462637|1.461817|1.581938|1.738995|1.739867|17.587937|3.115809|4.325410|5.465688|4.738593|5.170895|3.641759|3.403838|3.047920|2.911916|3.053340|3.407762|7.362520|12.423083|0.182946|17.629114|8.706295|6.213110|6.857599|0.053147|0.063066|0.054768|0.049325|0.041339|0.035029|0.033046|0.035709|0.040512|0.046268|0.038081|0.038042|0.043299|0.051701|0.051746|0.092237|0.077647|0.072685|0.077898|0.092675|0.193105|0.219308|0.301041|0.500000| |1.817713|1.963933|0.056505|1.774970|3.109129|2.234485|1.490247|1.403891|1.289525|1.250812|1.311021|1.432873|1.501750|1.494342|1.367485|1.341980|1.429927|1.576931|1.618480|16.165172|2.671541|3.548233|4.081699|3.461469|4.306922|3.272160|3.502925|3.322036|2.995121|2.844335|2.951486|4.274528|8.480685|0.173189|8.757687|17.617015|8.719441|5.841066|0.046759|0.053270|0.048349|0.045953|0.039711|0.034291|0.032654|0.035212|0.039716|0.045270|0.035921|0.034875|0.038648|0.046194|0.048680|0.099514|0.090933|0.077011|0.071321|0.075259|0.114111|0.109649|0.221299|0.176714|0.500000| |1.777032|1.890736|0.055001|1.693907|2.926476|2.157962|1.436642|1.346013|1.237587|1.206242|1.270482|1.389796|1.469675|1.483987|1.364184|1.353751|1.457581|1.606857|1.624023|15.094619|2.539245|3.509033|4.152989|3.387997|3.999841|2.882262|2.923127|2.704187|2.503267|2.475670|2.637461|4.297300|8.010579|0.141637|8.826160|17.621548|8.688248|6.146448|0.046145|0.052626|0.046879|0.044896|0.037922|0.032833|0.031511|0.034259|0.038938|0.044052|0.035645|0.035218|0.039734|0.047636|0.048679|0.082991|0.072648|0.064327|0.063250|0.069741|0.110818|0.120355|0.185961|0.226514|0.303768|0.500000| |2.067491|2.313475|0.068249|2.081082|3.598772|2.626935|1.735307|1.604972|1.463694|1.428502|1.518389|1.679913|1.791914|1.770449|1.586476|1.542029|1.653347|1.864684|1.944606|19.018823|3.191008|4.291981|4.879493|4.005610|4.995509|3.582306|3.975476|3.483546|2.937160|2.766650|2.990281|4.458870|9.143447|0.195954|6.138853|8.734315|17.580733|8.844554|0.053181|0.060127|0.053960|0.054305|0.044979|0.038484|0.037037|0.040825|0.047282|0.055068|0.041332|0.039569|0.044173|0.054904|0.059902|0.124857|0.096480|0.073653|0.067693|0.075617|0.108423|0.112367|0.141688|0.135177|0.226753|0.177714|0.500000| 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