Version2.1 2021-01-08T15:15:10Z 10.1021/jm300687e Gaussian16 RevisionB.01 CFLINN 22-Nov-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CCc1ccc(cc1)[C@H](C)NC(=O)[C@H]2CN(CC23CC[NH2+]CC3)C(=O)Cc4ccccc4C C39696309 RHF 6-31G(d) (6D,7F) CCc1ccc(cc1)[C@H](C)NC(=O)[C@H]2CN(CC23CC[NH2+]CC3)C(=O)Cc4ccccc4C C01[X(C28H38N3O2)] 207 C1 571 CCc1ccc(cc1)[C@@H](NC(=O)[C@H]1CN(CC21CC[NH2+]CC2)C(=O)Cc1ccccc1C)C CCc1ccc(cc1)[C@@H](NC(=O)[C@H]1CN(CC21CC[NH2+]CC2)C(=O)Cc1ccccc1C)C CCc1ccc(cc1)[C@H](C)NC(=O)[C@H]2CN(CC23CC[NH2+]CC3)C(=O)Cc4ccccc4C InChIKey=VSDRCGLQVXPHNZ-SQJMNOBHSA-O InChI=1S/C28H37N3O2/c1-4-22-9-11-23(12-10-22)21(3)30-27(33)25-18-31(19-28(25)13-15-29-16-14-28)26(32)17-24-8-6-5-7-20(24)2/h5-12,21,25,29H,4,13-19H2,1-3H3,(H,30,33)/p+1/t21-,25+/m0/s1 InChI=1/C28H37N3O2/c1-4-22-9-11-23(12-10-22)21(3)30-27(33)25-18-31(19-28(25)13-15-29-16-14-28)26(32)17-24-8-6-5-7-20(24)2/h5-12,21,25,29H,4,13-19H2,1-3H3,(H,30,33)/p+1/t21-,25+/m0/s1/fC28H38N3O2/h29-30H/q+1 CCc1ccc(cc1)[C@H](C)NC(=O)[C@H]2CN(CC23CC[NH2+]CC3)C(=O)Cc4ccccc4C C01[X(C28H38N3O2)] 207 C01 571 CCc1ccc(cc1)[C@@H](NC(=O)[C@H]1CN(CC21CC[NH2+]CC2)C(=O)Cc1ccccc1C)C CC[C]1[CH][CH][C]([CH][CH]1)[C@@H]([NH][C](=O)[C@H]1CN(CC21CC[NH2]CC2)C(=O)C[C]1[CH][CH][CH][CH][C]1C)C CC[C]1[CH][CH][C]([CH][CH]1)[C@H](C)NC(=O)[C@H]2CN(CC23CC[NH2]CC3)C(=O)C[C]4[CH][CH][CH][CH][C]4C InChIKey=HXNLMSMXTVMICK-SQJMNOBHSA-N InChI=1S/C28H38N3O2/c1-4-22-9-11-23(12-10-22)21(3)30-27(33)25-18-31(19-28(25)13-15-29-16-14-28)26(32)17-24-8-6-5-7-20(24)2/h5-12,21,25H,4,13-19,29H2,1-3H3,(H,30,33)/t21-,25+/m0/s1 InChI=1/C28H38N3O2/c1-4-22-9-11-23(12-10-22)21(3)30-27(33)25-18-31(19-28(25)13-15-29-16-14-28)26(32)17-24-8-6-5-7-20(24)2/h5-12,21,25H,4,13-19,29H2,1-3H3,(H,30,33)/t21-,25+/m0/s1/f/h30H 3304.6400863321 -1395.3636287 1-A 24838.3252 121 450 571 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9.5720 2.3033 6.9356 4.6581 16.1092 30.1388 79.9687 5.6386 7.3250 12.3140 32.1434 88.9203 73.9773 78.0238 101.7410 80.6938 99.7276 55.1239 91.7921 86.8712 13.1659 73.3044 40.8437 49.3292 154.5571 41.2860 15.5535 87.5869 64.0714 65.2381 100.9676 49.6550 81.6382 42.1229 50.6272 55.1466 36.7740 50.9559 35.4118 55.6519 101.7430 33.7769 190.1858 76.4352 257.7166 73.0995 55.1388 28.1603 0.7499 0.7499 0.7490 0.7473 0.7485 0.7374 0.7496 0.7481 0.7389 0.7447 0.6249 0.6526 0.6866 0.6893 0.6755 0.6598 0.2147 0.3158 0.5979 0.7031 0.3660 0.2559 0.7259 0.6640 0.7498 0.1709 0.3961 0.1920 0.7220 0.5401 0.7470 0.2100 0.7264 0.7396 0.6274 0.4907 0.4531 0.4631 0.5399 0.7316 0.6814 0.5367 0.6312 0.3651 0.4294 0.0585 0.7028 0.5983 0.7441 0.5055 0.1248 0.7270 0.4292 0.7321 0.2076 0.5034 0.0875 0.5281 0.6620 0.1570 0.1062 0.3391 0.0667 0.1444 0.1778 0.6041 0.0488 0.2120 0.1259 0.1248 0.6283 0.3103 0.7482 0.7500 0.3120 0.1811 0.4705 0.0766 0.7123 0.6857 0.5576 0.3264 0.3197 0.7493 0.1188 0.4867 0.7470 0.7017 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0.8570 0.2919 0.5675 0.3221 0.8386 0.7013 0.8552 0.3471 0.8415 0.8503 0.7710 0.6583 0.6236 0.6331 0.7012 0.8450 0.8105 0.6985 0.7739 0.5349 0.6008 0.1106 0.8255 0.7487 0.8533 0.6715 0.2219 0.8419 0.6006 0.8453 0.3438 0.6697 0.1609 0.6912 0.7967 0.2714 0.1920 0.5065 0.1251 0.2524 0.3019 0.7532 0.0930 0.3499 0.2236 0.2218 0.7717 0.4737 0.8559 0.8571 0.4756 0.3067 0.6399 0.1423 0.8320 0.8135 0.7160 0.4921 0.4845 0.8567 0.2123 0.6548 0.8552 0.8247 0.3379 0.7610 0.3615 0.7691 0.8205 0.2134 0.6136 0.8545 0.2539 0.1429 0.6713 0.8568 0.7571 0.6139 0.8511 0.8329 0.8501 0.8469 0.8392 0.2387 0.3408 0.6998 0.1397 0.7486 0.8475 0.8092 0.5640 0.3770 0.8461 0.7369 0.6512 0.8522 0.8464 0.8468 0.8426 0.8392 0.8530 0.8474 0.8026 0.5477 0.5666 0.8533 0.7407 0.8526 0.3305 0.8213 0.8560 0.6564 0.4842 0.6846 0.6995 0.8131 0.8566 0.7037 0.8387 0.4178 0.8436 0.8561 0.8407 0.8549 0.8364 0.8426 0.8571 0.8559 0.8568 0.8504 0.8560 0.6657 0.8379 0.8106 0.7966 0.8426 0.7537 0.5660 0.8565 0.6942 0.8268 0.6510 0.8356 0.5073 0.5824 0.4017 0.0477 0.2989 0.1271 0.1044 0.2133 0.0374 0.1899 0.8563 0.1673 0.8540 0.7322 0.1481 0.8125 0.7146 0.8423 0.8555 0.2946 0.5461 0.8143 0.2193 0.5128 0.7645 0.4230 0.4572 0.8445 0.8340 0.8571 0.6781 0.8571 0.7187 0.3516 0.2655 0.8296 0.2284 0.2130 0.7844 0.2452 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 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 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 6 6 6 6 6 6 6 6 6 1 6 7 6 8 6 1 6 7 6 6 6 6 7 1 1 6 6 6 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.00783 12.00000 14.00307 12.00000 15.99491 12.00000 1.00783 12.00000 14.00307 12.00000 12.00000 12.00000 12.00000 14.00307 1.00783 1.00783 12.00000 12.00000 12.00000 15.99491 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 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 9448.1293 36408.1432 42647.3523 0.99997 0.00729 0.00089 -0.00730 0.99997 0.00323 -0.00087 -0.00324 0.99999 1 0.00917 0.00238 0.00203 0.19102 0.04957 0.04232 8.87 16.99 30.88 34.92 40.73 49.12 61.01 71.31 80.80 118.34 131.94 140.44 146.73 161.75 206.78 223.97 236.94 246.62 276.09 286.87 304.13 331.65 352.63 359.54 367.88 396.89 409.90 441.55 448.91 466.79 484.23 509.46 523.94 539.13 577.82 625.05 637.85 658.63 667.31 696.47 707.16 714.41 737.52 784.54 787.90 815.87 829.32 841.00 864.13 905.21 918.26 944.14 998.46 1014.23 1063.42 1106.16 1150.77 1153.14 1189.94 1195.97 1222.76 1228.38 1228.90 1250.88 1260.60 1268.41 1277.59 1315.57 1343.19 1354.05 1360.60 1368.64 1374.94 1411.23 1421.08 1427.71 1475.16 1494.77 1498.00 1522.09 1542.64 1545.27 1564.05 1570.72 1573.71 1583.87 1591.27 1601.27 1604.86 1614.08 1623.79 1639.34 1640.39 1660.11 1671.25 1686.85 1690.69 1704.36 1723.87 1732.89 1747.07 1757.34 1766.33 1776.77 1780.56 1852.40 1863.85 1880.42 1889.22 1889.49 1897.01 1902.72 1918.14 1926.12 1929.56 1934.48 1949.40 1971.09 1975.53 1993.97 2015.15 2048.09 2073.63 2085.97 2092.50 2093.54 2100.29 2108.10 2151.90 2155.20 2166.35 2170.24 2181.04 2218.43 2222.14 2239.55 2246.55 2248.62 2248.85 2250.71 2256.93 2264.03 2277.24 2283.61 2316.44 2334.15 2344.91 2348.11 2352.86 2358.04 2359.85 2360.62 2366.63 2370.22 2371.88 2379.99 2386.85 2405.27 2412.28 2427.98 2437.30 2454.60 2545.62 2565.14 2611.11 2624.27 2629.41 2758.80 2803.28 4595.33 4598.68 4612.76 4614.23 4623.56 4623.66 4633.02 4640.45 4667.33 4668.05 4675.67 4679.93 4697.60 4704.52 4713.10 4714.39 4717.39 4719.71 4722.12 4731.59 4732.76 4740.60 4749.01 4768.43 4790.53 4804.82 4814.23 4816.95 4820.78 4820.99 4833.69 4844.31 4849.63 4855.62 4878.46 5276.29 5367.73 5593.34 0.670729 0.701080 0.702025 0.603228 -1394.692899 -1394.662548 -1394.661604 -1394.760401 3.313668D-04 MUNgauss RevisionA2.0 retrievium 08-Jan-2021 DUDE CCc1ccc(cc1)[C@H](C)NC(=O)[C@H]2CN(CC23CC[NH2+]CC3)C(=O)Cc4ccccc4C C39696309 RHF 6-31G(d) (6D,10F) C1 448.296403 |X|Y|Z| 138.657306 67.152855 33.206938 67.620548 27 6 7 24 3 |36.858105| |12.420524|36.858105| |7.508830|12.583618|36.858105| |5.647706|7.532077|13.717480|36.858105| |4.154756|5.002483|7.883326|13.747958|36.858105| |3.733992|4.397407|6.758680|7.892934|13.730814|36.858105| |4.165715|5.003972|7.881403|6.915449|7.997110|13.688436|36.858105| |5.665944|7.530503|13.693103|8.004460|6.917390|7.890441|13.769526|36.858105| |2.898399|3.256232|4.392642|5.008138|7.553091|12.547037|7.496862|4.994238|36.858105| |2.735076|3.038137|3.981404|4.817391|7.411050|8.964656|5.595059|4.196947|17.628371|0.500000| |2.690845|2.878726|3.696176|3.958184|5.220438|7.467810|6.114627|4.307585|12.452947|0.248527|36.858105| |2.563357|2.938196|3.803754|4.130903|5.535691|7.831313|6.165717|4.378005|12.946037|0.257570|7.691524|53.358707| |2.184477|2.458140|3.033573|3.307671|4.215433|5.181625|4.303404|3.352323|7.710043|0.202946|5.958167|19.377648|36.858105| |2.049140|2.259134|2.745876|3.050379|3.883367|4.521268|3.686810|2.954039|6.765815|0.207028|5.768865|11.564740|15.787971|73.516695| |1.977471|2.234871|2.669966|2.816166|3.363870|3.964298|3.596621|2.951083|4.976975|0.129605|4.219479|10.691704|12.460992|14.184876|36.858105| |2.084936|2.399739|2.871840|2.976001|3.488249|4.122637|3.872896|3.207626|4.808721|0.121148|3.959744|10.391827|8.877756|10.487988|17.567540|0.500000| |1.811390|2.005634|2.351277|2.419271|2.817646|3.340504|3.176837|2.637055|4.130747|0.105624|3.943757|7.789213|7.595194|10.916368|12.282705|0.243082|36.858105| |1.617654|1.770748|2.040676|2.123610|2.448652|2.790634|2.614876|2.230544|3.403761|0.091648|3.298624|5.887655|5.805707|9.887288|8.025523|0.164471|13.115327|53.358707| |1.609953|1.769350|2.038854|2.166547|2.515045|2.785503|2.532705|2.179126|3.396961|0.095582|3.151576|5.807402|6.004884|11.030046|7.918225|0.158938|7.887588|17.911208|36.858105| |1.766165|1.980899|2.306842|2.464792|2.878654|3.183460|2.868856|2.460586|3.821187|0.106683|3.305361|7.003559|7.374838|11.611971|12.250886|0.242077|7.785559|11.082481|12.391240|36.858105| |1.808537|2.035731|2.371216|2.612680|3.075001|3.242739|2.817083|2.450907|3.827131|0.113429|3.178946|6.569533|6.473643|11.302913|7.339568|0.173001|4.978063|6.973959|7.417168|12.385707|36.858105| |1.607547|1.790292|2.032154|2.222584|2.531512|2.599919|2.311019|2.070389|2.951420|0.087488|2.555635|4.741763|4.298295|7.825839|4.827605|0.120994|3.837565|5.756417|6.040117|7.483533|12.513536|36.858105| |1.535905|1.717899|1.922482|2.060498|2.289105|2.357999|2.159311|1.965801|2.594457|0.074576|2.270673|4.194593|3.636498|6.263582|4.360583|0.116750|3.605679|5.329517|5.112229|6.446071|7.676559|12.630583|53.358707| |1.431919|1.589766|1.759172|1.881273|2.066830|2.109153|1.942631|1.787415|2.298370|0.066268|2.042348|3.620144|3.077648|5.403344|3.566285|0.095634|3.085058|4.616911|4.292957|4.910271|5.670624|9.156392|25.684401|0.500000| |1.606678|1.815262|2.027304|2.173627|2.394303|2.441096|2.241273|2.058918|2.628832|0.075233|2.262806|4.250605|3.568023|5.987589|4.228770|0.118952|3.406500|4.785209|4.349868|5.758958|7.035384|9.203348|25.677963|0.328374|0.500000| |1.503604|1.677730|1.878328|1.975760|2.191383|2.317852|2.167002|1.959284|2.569822|0.071959|2.295028|4.256039|3.728377|6.241563|4.879639|0.130675|4.275115|6.522474|6.035088|7.415528|6.476998|7.580247|17.211450|0.254755|0.255451|36.858105| |1.663262|1.873001|2.134877|2.233879|2.516439|2.740328|2.567426|2.271183|3.092640|0.084616|2.720289|5.442077|4.920089|7.670823|7.579546|0.205882|6.112513|8.577160|7.514672|12.315692|7.616341|6.511003|10.452890|0.157595|0.194538|12.499459|36.858105| |1.475058|1.593495|1.810286|1.868627|2.120728|2.390832|2.275515|1.972783|2.851702|0.077030|2.877354|4.639605|4.229101|7.535471|5.127376|0.117243|7.543067|18.963763|7.830447|5.251748|3.852100|3.447592|4.444897|0.082007|0.081448|3.949006|4.629554|36.858105| |1.371311|1.473764|1.659533|1.723223|1.943035|2.146877|2.029690|1.783529|2.529156|0.069754|2.541370|3.995082|3.594953|6.652428|4.175421|0.097690|5.300577|11.647788|7.063819|4.628498|3.631647|3.446711|4.427843|0.083796|0.079539|3.876388|4.175558|15.897907|73.516695| |1.466683|1.574090|1.779694|1.805844|2.027596|2.313759|2.263072|1.966912|2.714992|0.071536|2.836075|4.331749|3.701092|6.396324|4.310744|0.104854|6.518130|10.568888|5.010453|4.006256|3.088464|2.758212|3.632831|0.067795|0.068644|3.164155|3.713623|12.509512|14.087945|36.858105| |1.325177|1.407139|1.569273|1.588477|1.760314|1.974864|1.940680|1.717686|2.269358|0.060504|2.393915|3.484277|2.892107|5.122132|3.225878|0.080803|4.300407|6.846253|3.822739|3.120312|2.547989|2.363212|3.137169|0.059951|0.059322|2.681164|2.973224|7.466239|11.933504|12.595102|36.858105| |1.298518|1.365010|1.519594|1.539936|1.706039|1.909857|1.873661|1.660142|2.197710|0.058854|2.377925|3.276850|2.679631|4.851717|2.846338|0.071357|3.633370|5.566249|3.292823|2.725335|2.305699|2.139857|2.793578|0.053727|0.053138|2.314353|2.538190|5.502762|9.324185|7.631221|13.740618|36.858105| |1.192255|1.245361|1.372232|1.387896|1.521865|1.682362|1.656269|1.487772|1.903058|0.051298|2.050238|2.791101|2.246816|4.079531|2.364938|0.060295|2.883373|4.357234|2.717967|2.302166|1.999160|1.891622|2.488603|0.048475|0.047496|2.038879|2.182581|4.069712|7.316394|5.031726|7.884369|13.751439|36.858105| |1.124109|1.176783|1.287866|1.299571|1.414326|1.551507|1.532969|1.390046|1.733021|0.046793|1.834176|2.555830|2.051653|3.689513|2.197925|0.056733|2.642552|4.011903|2.541818|2.177471|1.894945|1.821537|2.437769|0.047867|0.046499|2.013348|2.120145|3.712506|6.845444|4.436198|6.846397|7.978830|13.793978|36.858105| |1.140972|1.203140|1.317329|1.327955|1.444346|1.585299|1.568622|1.422939|1.767002|0.047595|1.841001|2.650004|2.141979|3.803391|2.358931|0.061138|2.868849|4.421138|2.763200|2.363488|2.022303|1.953112|2.655850|0.052108|0.050468|2.241132|2.354612|4.175478|7.710761|5.012946|7.950131|6.936214|7.961360|13.744500|36.858105| |1.232431|1.309364|1.445215|1.458441|1.597840|1.769781|1.748033|1.570410|1.993143|0.053391|2.064535|3.051482|2.503787|4.399866|2.832601|0.072702|3.597020|5.687328|3.369622|2.826435|2.340171|2.229536|3.036644|0.058813|0.057405|2.623864|2.819771|5.744885|10.141024|7.491887|13.618679|7.917642|6.814284|7.872111|13.730149|36.858105| |1.235317|1.323231|1.456617|1.467436|1.600252|1.764621|1.747564|1.579093|1.966744|0.052636|1.989020|3.061172|2.514498|4.333383|2.953808|0.077181|3.699264|5.842768|3.506100|3.016062|2.459441|2.370628|3.332999|0.064582|0.062911|2.981384|3.174626|5.541369|9.673782|6.377583|7.492511|5.005141|4.422721|5.018430|7.596098|12.598822|36.858105| |17.557868|8.763876|6.799545|5.951594|4.373282|3.767189|3.971769|5.034677|2.949355|0.078923|2.741576|3.472307|2.187737|3.699596|1.954407|0.056600|1.784336|2.185402|1.609429|1.757306|1.817962|1.618673|2.085367|0.039748|0.044388|1.489246|1.639426|1.464936|2.431376|1.448462|1.311027|1.289858|1.185215|1.114819|1.128092|1.216566|1.214958|0.500000| |17.557359|8.762412|6.798529|5.017554|3.959878|3.767293|4.391079|5.982075|2.947444|0.075898|2.819062|3.528868|2.198215|3.659414|1.987491|0.058061|1.844794|2.230856|1.614048|1.757393|1.776543|1.573600|2.046296|0.038895|0.043447|1.485168|1.651467|1.500855|2.470679|1.506087|1.361774|1.339244|1.228947|1.155138|1.169206|1.262255|1.259645|0.301805|0.500000| |17.556946|8.784606|5.483334|4.420654|3.409254|3.099390|3.415616|4.429523|2.496165|0.066001|2.335133|3.071314|1.957749|3.277250|1.798901|0.052700|1.658164|2.031439|1.486486|1.625055|1.663589|1.495832|1.959603|0.037484|0.041874|1.409454|1.546098|1.369087|2.272863|1.362971|1.239520|1.214369|1.120982|1.061566|1.077971|1.159714|1.165005|0.301256|0.301285|0.500000| |8.851337|17.548217|8.919824|7.138379|4.723767|3.959062|4.214171|5.668664|3.023002|0.080400|2.633881|3.765617|2.358013|3.879565|2.158130|0.064315|1.918790|2.330001|1.730557|1.946722|2.031204|1.803011|2.359184|0.044706|0.051193|1.674083|1.850039|1.539059|2.546419|1.507275|1.350753|1.307342|1.195845|1.134160|1.161843|1.262782|1.281146|0.210718|0.172966|0.213228|0.500000| |8.851062|17.546636|8.918525|5.677274|4.217689|3.959203|4.721129|7.125186|3.020954|0.077231|2.701786|3.837567|2.371079|3.833661|2.202628|0.066469|1.994007|2.384924|1.736282|1.946879|1.974371|1.741809|2.303520|0.043512|0.049777|1.668383|1.867315|1.580558|2.591345|1.572023|1.406018|1.358436|1.240452|1.176360|1.206558|1.313704|1.333465|0.172977|0.210667|0.213240|0.304078|0.500000| |5.529767|6.983471|8.917750|17.700428|8.944675|5.635706|4.972786|5.669096|4.095472|0.114853|3.344389|4.743091|2.922983|4.899881|2.530196|0.073682|2.182568|2.658420|2.015306|2.279773|2.458642|2.135809|2.697109|0.050692|0.058230|1.876453|2.083161|1.731192|2.868031|1.664193|1.477248|1.434560|1.301624|1.223639|1.249433|1.364914|1.375193|0.172150|0.128679|0.125004|0.213770|0.143844|0.500000| |3.547659|4.089501|5.631419|8.944263|17.699935|8.916479|5.664906|4.973764|7.015568|0.228946|4.899027|7.107546|4.254044|7.304386|3.335782|0.093591|2.763364|3.346049|2.585710|2.946925|3.265443|2.695515|3.243655|0.059898|0.068988|2.237655|2.533930|2.127090|3.501444|2.001845|1.744003|1.693936|1.513534|1.406208|1.433999|1.583565|1.583473|0.106255|0.093163|0.083486|0.112282|0.097238|0.217081|0.500000| |3.564949|4.094926|5.634824|4.972385|5.659227|8.874051|17.691664|8.972008|6.914840|0.139850|6.463884|8.513265|4.407387|6.600998|3.767761|0.112752|3.465814|3.786709|2.615792|2.922133|2.768076|2.270093|2.908315|0.053353|0.061077|2.188396|2.624445|2.430891|3.801105|2.468486|2.099328|2.025095|1.777014|1.637076|1.675172|1.876248|1.867941|0.093647|0.107049|0.083804|0.097192|0.112299|0.107831|0.124056|0.500000| |5.564429|6.985975|8.910339|5.670211|4.973735|5.632816|8.952062|17.699915|4.080905|0.096419|3.735587|5.111891|2.977747|4.677627|2.710348|0.082241|2.487488|2.868680|2.033075|2.273288|2.229116|1.908615|2.500257|0.046630|0.053357|1.851020|2.137538|1.886089|3.029759|1.906854|1.676666|1.620611|1.458852|1.367650|1.400516|1.540720|1.551184|0.129434|0.173992|0.125542|0.143598|0.213034|0.124306|0.107854|0.217921|0.500000| |2.833321|2.941120|3.746610|4.061450|5.259228|6.841525|5.640949|4.227642|8.836089|0.213702|17.573951|7.602864|4.583718|8.242186|3.436907|0.090739|3.229871|3.820883|2.725706|2.832438|2.796245|2.312155|2.802371|0.052032|0.057129|2.056930|2.379865|2.508995|4.023101|2.479426|2.149861|2.163704|1.898145|1.702393|1.695153|1.874031|1.799732|0.081799|0.082972|0.067806|0.074469|0.075342|0.096351|0.138786|0.156255|0.101585|0.500000| |2.338575|2.485754|3.080779|3.312606|4.234984|5.476886|4.612328|3.484154|8.832540|0.217005|17.587913|9.514386|6.407509|12.187866|4.452949|0.110174|4.318716|5.034903|3.511377|3.528146|3.342431|2.685452|3.200481|0.058779|0.064072|2.390811|2.827524|3.240241|5.071795|3.160927|2.647318|2.655528|2.258785|1.993332|1.989363|2.241111|2.129545|0.066309|0.067542|0.057352|0.064234|0.065343|0.080399|0.116210|0.136203|0.086240|0.300978|0.500000| |2.715522|2.901657|3.689337|3.726228|4.618675|6.704122|6.576788|4.550647|8.757336|0.173871|17.567690|9.398803|5.297829|8.575863|4.084785|0.109662|4.000414|4.423055|2.995012|3.138930|2.924741|2.378812|2.945108|0.054151|0.060057|2.226483|2.659369|2.869200|4.443728|2.926957|2.463613|2.442887|2.100571|1.878195|1.887145|2.120694|2.041503|0.075272|0.080591|0.065595|0.072529|0.077210|0.086853|0.115292|0.222555|0.113533|0.301373|0.300616|0.500000| |2.663453|3.123573|4.055536|4.204424|5.322494|7.545949|6.855864|4.854325|8.980216|0.184395|6.172238|26.080678|9.419504|10.863057|7.508049|0.242257|5.579697|5.557353|3.925678|4.866446|4.436226|3.287471|4.124642|0.072583|0.086804|3.125717|4.064234|3.246795|4.945274|3.099211|2.495676|2.320757|1.986406|1.836580|1.919259|2.213448|2.251799|0.072217|0.074956|0.065209|0.081071|0.084975|0.097257|0.132178|0.200058|0.117030|0.132140|0.151388|0.172525|0.500000| |1.776290|1.972567|2.284566|2.304316|2.620165|3.087741|3.048647|2.581430|3.618551|0.091331|3.465555|6.611291|5.691396|8.237543|8.724872|0.227312|17.567168|12.326501|6.003829|6.280950|4.242200|3.434558|4.637339|0.081768|0.090884|4.170490|5.975144|6.568352|8.439166|6.452752|4.312551|3.535533|2.840034|2.656620|2.943663|3.734431|4.002801|0.048157|0.050367|0.045417|0.052326|0.055176|0.057799|0.070345|0.093531|0.068884|0.080429|0.101677|0.100788|0.141549|0.500000| |1.875510|2.056455|2.430088|2.488566|2.924566|3.563951|3.409565|2.768755|4.556376|0.113253|4.658714|8.315081|7.599941|11.297852|8.711822|0.189373|17.588183|12.258335|6.071317|5.743739|4.209865|3.305987|4.154178|0.074111|0.080920|3.461839|4.571233|6.661901|8.529973|6.580626|4.379769|3.874468|3.023232|2.693229|2.847136|3.514346|3.435961|0.051409|0.053569|0.047428|0.054080|0.056592|0.061808|0.079009|0.106030|0.072560|0.102942|0.146402|0.134490|0.159857|0.302857|0.500000| |1.483463|1.622785|1.842902|1.950331|2.223833|2.417464|2.224123|1.951645|2.856514|0.080751|2.677307|4.699579|4.502891|8.293516|5.664293|0.126945|5.814163|12.516023|17.642316|8.604369|6.240719|6.112661|7.458448|0.132580|0.123123|6.807470|7.078160|7.339234|13.924203|4.668486|3.778319|3.215506|2.710629|2.592447|2.861990|3.473557|3.707404|0.041187|0.041221|0.038315|0.044320|0.044363|0.050935|0.063613|0.063530|0.050979|0.065753|0.081824|0.071210|0.090240|0.137683|0.130320|0.500000| |1.625811|1.773865|2.053274|2.210987|2.600628|2.863964|2.547883|2.179480|3.586292|0.104095|3.364638|5.899685|6.227392|13.283939|6.723772|0.136748|6.446708|12.353254|17.599536|8.781275|7.099324|5.770923|6.112560|0.107956|0.107939|4.777334|5.506813|6.607350|11.279067|4.510554|3.580290|3.233079|2.684240|2.465999|2.609935|3.101166|3.099576|0.045513|0.045266|0.041571|0.048203|0.047913|0.057290|0.075504|0.072476|0.056024|0.081245|0.107136|0.086404|0.106192|0.135698|0.156691|0.302347|0.500000| |1.848951|2.062529|2.424031|2.719593|3.279740|3.443145|2.900288|2.493123|4.230066|0.131784|3.501805|6.967434|7.109587|14.454161|6.618312|0.149832|4.711258|6.623958|6.895693|8.794771|17.644640|8.994351|7.619449|0.126967|0.143882|4.860563|5.520001|3.749530|6.333918|3.024903|2.514882|2.324024|2.013708|1.885152|1.982325|2.274608|2.332510|0.052130|0.050504|0.046997|0.057031|0.054937|0.071141|0.099354|0.078570|0.062352|0.085780|0.104324|0.086764|0.123159|0.108260|0.117015|0.156804|0.216782|0.500000| |1.949690|2.233115|2.617322|2.907570|3.415353|3.538363|3.055232|2.678181|4.016275|0.118208|3.196402|6.941901|6.223176|10.010115|6.809046|0.182801|4.483231|5.820988|5.447163|8.787358|17.491861|8.902040|9.427493|0.144508|0.206849|5.696803|6.832221|3.306952|5.476412|2.777844|2.311768|2.103785|1.839015|1.749049|1.862763|2.138664|2.256264|0.054271|0.052771|0.049710|0.062352|0.060124|0.075980|0.100493|0.081856|0.067069|0.078419|0.090253|0.081998|0.134763|0.110602|0.107548|0.131196|0.143972|0.303722|0.500000| |1.506351|1.658121|1.873196|2.036904|2.315781|2.396138|2.143183|1.917694|2.751407|0.081533|2.456612|4.346888|3.979220|7.547415|4.422886|0.107530|3.769946|6.031430|6.629444|6.724114|8.749160|17.627584|12.417349|0.224058|0.181102|6.938790|5.750197|3.725622|6.904490|2.893872|2.507265|2.271422|2.009579|1.935975|2.075592|2.367327|2.500449|0.042216|0.041173|0.039009|0.046169|0.044825|0.054384|0.068396|0.059024|0.049394|0.061979|0.072966|0.063577|0.082904|0.092854|0.090937|0.205087|0.182118|0.212910|0.173073|0.500000| |1.609370|1.790607|2.020512|2.236497|2.530201|2.530406|2.231528|2.023673|2.818584|0.085016|2.425832|4.369184|3.798906|7.011980|4.005572|0.103378|3.228213|4.703548|4.596980|5.454151|8.768579|17.627362|12.362854|0.222915|0.224537|5.574478|4.890557|2.910988|5.198301|2.402279|2.096828|1.929014|1.725590|1.662293|1.765724|1.985211|2.091592|0.045264|0.043453|0.041690|0.050566|0.048096|0.060558|0.076020|0.060054|0.051611|0.061945|0.070092|0.062275|0.084050|0.081214|0.079748|0.127983|0.128270|0.212686|0.215270|0.301213|0.500000| |1.417024|1.564408|1.746486|1.836809|2.040099|2.162338|2.020875|1.823933|2.424019|0.068214|2.213384|3.945024|3.493180|6.056769|4.435740|0.113676|4.161486|6.887846|6.552509|6.611810|5.673928|6.906614|12.434863|0.225484|0.181211|17.648059|8.733751|4.365313|8.026848|3.365026|2.892339|2.478263|2.185495|2.169526|2.431558|2.855894|3.256582|0.039115|0.039022|0.036938|0.043237|0.043114|0.048547|0.058087|0.056987|0.047991|0.055324|0.064959|0.059562|0.079187|0.111030|0.094693|0.239373|0.142903|0.127064|0.131692|0.207581|0.142718|0.500000| |1.448791|1.617408|1.789613|1.863063|2.032739|2.138263|2.031082|1.863156|2.318648|0.064362|2.084006|3.783544|3.187406|5.287853|4.069594|0.114233|3.685439|5.422165|4.595801|5.427379|4.887593|5.572863|12.363728|0.222241|0.225032|17.625329|8.768926|3.436493|6.000375|2.879596|2.492677|2.151688|1.920255|1.920561|2.151517|2.494039|2.889507|0.039679|0.039713|0.037942|0.044941|0.044991|0.049340|0.057191|0.057020|0.049335|0.052288|0.059663|0.056743|0.078642|0.104143|0.084736|0.141421|0.105126|0.107519|0.128667|0.142736|0.126485|0.301606|0.500000| |1.763977|2.014989|2.297539|2.391430|2.668077|2.890705|2.733933|2.440804|3.163532|0.085574|2.715983|5.610171|4.767076|7.145420|7.040737|0.227379|5.334390|6.734223|5.494017|8.773354|6.816853|5.682397|9.373088|0.143893|0.204214|8.914911|17.510447|3.798304|6.072352|3.242774|2.639676|2.289839|1.989696|1.934403|2.131673|2.513582|2.812644|0.048006|0.048426|0.045551|0.055477|0.056125|0.061802|0.073828|0.077004|0.063796|0.066158|0.076518|0.074227|0.121291|0.151295|0.116043|0.141039|0.123012|0.139541|0.200318|0.132302|0.127704|0.173225|0.217071|0.500000| |1.602932|1.792955|2.031535|2.092251|2.336924|2.579851|2.472309|2.189386|2.903798|0.077982|2.634477|5.065543|4.473826|6.970447|6.901774|0.189146|6.771031|9.617577|7.040248|8.736149|5.514518|4.886977|7.628766|0.127197|0.143244|9.014859|17.586299|5.313999|8.212452|4.315270|3.376959|2.789574|2.375827|2.325924|2.635410|3.237143|3.778482|0.043691|0.044537|0.041488|0.048829|0.050011|0.053979|0.064565|0.071543|0.057988|0.063913|0.076371|0.072951|0.106570|0.203595|0.135911|0.189751|0.140785|0.123094|0.139435|0.128935|0.107709|0.214296|0.212417|0.303671|0.500000| |1.491711|1.611146|1.816920|1.825157|2.032853|2.327568|2.314362|2.021499|2.680560|0.069682|2.753637|4.349907|3.631357|6.019936|4.420387|0.112092|6.793100|9.668367|4.662876|4.013433|3.047614|2.712124|3.671446|0.068164|0.070205|3.266202|3.926265|8.942660|10.925096|17.534512|8.837555|5.780302|4.248746|3.967556|4.650391|6.887472|6.892750|0.040646|0.042569|0.038568|0.042797|0.045041|0.046587|0.055209|0.070635|0.054859|0.066695|0.083058|0.080208|0.089020|0.217442|0.180155|0.121013|0.112378|0.081005|0.077623|0.077491|0.065560|0.094406|0.084130|0.096700|0.132336|0.500000| |1.552485|1.660300|1.893066|1.918835|2.172924|2.520524|2.467632|2.113364|3.011541|0.078347|3.253711|4.763364|4.025244|6.977587|4.441012|0.107076|6.794438|9.607747|4.707786|3.881866|3.051202|2.659499|3.432371|0.063787|0.065596|2.902507|3.452023|8.982193|10.998459|17.546118|8.928095|7.402728|4.824833|4.018057|4.221413|5.605112|4.741219|0.042641|0.044535|0.039863|0.043866|0.045919|0.048765|0.059321|0.075738|0.056791|0.078031|0.102683|0.094400|0.093471|0.176450|0.222652|0.116168|0.123757|0.084890|0.076950|0.076669|0.065066|0.084023|0.073140|0.085700|0.107540|0.305437|0.500000| |1.365999|1.431823|1.604549|1.630372|1.820163|2.053623|2.005408|1.759739|2.396555|0.064059|2.654272|3.535514|2.888172|5.295295|2.977023|0.073848|3.800154|5.675532|3.361424|2.787261|2.373585|2.167960|2.784014|0.053237|0.053147|2.274206|2.524948|5.352957|8.760387|7.126917|8.932964|17.697412|8.945886|5.669742|4.983156|5.635691|4.077273|0.037796|0.039252|0.035333|0.037957|0.039420|0.042029|0.050216|0.060448|0.047526|0.066912|0.083843|0.075715|0.068699|0.099750|0.117607|0.088625|0.094131|0.067476|0.060179|0.063672|0.054487|0.067009|0.058238|0.063608|0.075908|0.148643|0.228478|0.500000| |1.169244|1.213488|1.334042|1.349965|1.477671|1.628080|1.601843|1.442801|1.836706|0.049666|1.999547|2.650338|2.113016|3.868371|2.178373|0.055689|2.599464|3.860468|2.463657|2.111744|1.865682|1.765856|2.307075|0.045060|0.044217|1.862043|1.986295|3.466026|6.236320|4.111559|5.625926|8.913921|17.723104|8.907934|5.649356|4.921932|3.539464|0.032370|0.033537|0.030555|0.032342|0.033497|0.035235|0.040874|0.047630|0.039309|0.051970|0.061231|0.056790|0.052180|0.070492|0.076599|0.067809|0.068728|0.052667|0.047896|0.051997|0.045152|0.055118|0.048734|0.050715|0.059247|0.098265|0.114834|0.215991|0.500000| |1.060674|1.105910|1.203313|1.213184|1.312987|1.430728|1.415642|1.292964|1.584618|0.042923|1.675061|2.314639|1.842053|3.318837|1.956296|0.050876|2.299740|3.449113|2.238476|1.945831|1.720043|1.666600|2.235415|0.044189|0.042797|1.827251|1.903437|3.084873|5.727395|3.547955|4.938399|5.657769|8.915427|17.719390|8.918915|5.622605|4.102436|0.029240|0.030265|0.027911|0.029651|0.030713|0.031852|0.036294|0.041817|0.035411|0.043564|0.050255|0.047565|0.046264|0.064229|0.065025|0.063626|0.060712|0.047602|0.044349|0.049118|0.042597|0.054518|0.048737|0.048627|0.057466|0.090362|0.091324|0.124402|0.214063|0.500000| |1.085681|1.144921|1.246134|1.254268|1.355625|1.477716|1.465537|1.340116|1.630444|0.044012|1.683505|2.440235|1.959951|3.466608|2.165206|0.056760|2.574039|3.929567|2.518382|2.192786|1.895853|1.854022|2.553175|0.050509|0.048632|2.153772|2.225973|3.572804|6.663217|4.080082|5.650910|4.984119|5.663927|8.943748|17.709417|8.941940|7.088489|0.029784|0.030840|0.028594|0.030798|0.031960|0.032901|0.037391|0.043278|0.036729|0.043269|0.050086|0.047877|0.049363|0.074033|0.070090|0.073315|0.065775|0.051298|0.048784|0.054611|0.046769|0.064898|0.058214|0.056328|0.069096|0.109746|0.096796|0.108025|0.124313|0.216160|0.500000| |1.255416|1.350726|1.492214|1.514804|1.660436|1.824067|1.786708|1.609497|2.046799|0.055213|2.042571|3.218576|2.698034|4.672633|3.233998|0.083322|4.018087|6.763012|4.118075|3.438035|2.759320|2.693038|3.810858|0.073774|0.070701|3.500791|3.665383|6.525439|12.069793|6.389888|6.639408|4.569605|3.959883|4.303885|5.918836|8.837485|17.554337|0.034380|0.035405|0.032843|0.036469|0.037690|0.039500|0.045917|0.052672|0.043614|0.051163|0.060984|0.057590|0.065386|0.118482|0.100082|0.126000|0.098452|0.071939|0.069219|0.079937|0.065032|0.109585|0.093151|0.087490|0.122871|0.184508|0.130115|0.107415|0.090213|0.099889|0.154289|0.500000| 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