Version2.1
2020-12-16T06:26:28Z
10.1021/jm300687e
Gaussian16
RevisionB.01
PWARBURT
08-Nov-2020
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
DUDE c1ccc(cc1)C[NH+]2C[C@H](C[C@@]23CC[C@@H](C3)c4ccccc4O)S(=O)(=O)Oc5ccccc5 C39503251
RHF
6-31G(d)
(6D,7F)
c1ccc(cc1)C[NH+]2C[C@H](C[C@@]23CC[C@@H](C3)c4ccccc4O)S(=O)(=O)Oc5ccccc5
C01[X(C27H30N1O4S1)]
183
C1
559
Oc1ccccc1[C@H]1CC[C@]2(C1)C[C@@H](C[NH+]2Cc1ccccc1)S(=O)(=O)Oc1ccccc1
Oc1ccccc1[C@H]1CC[C@]2(C1)C[C@@H](C[NH+]2Cc1ccccc1)S(=O)(=O)Oc1ccccc1
Oc1ccccc1[C@H]2CC[C@]3(C2)C[C@@H](C[NH+]3Cc4ccccc4)[S](=O)(=O)Oc5ccccc5
InChIKey=PGJMPPCKSPBQLQ-DPPGTGKWSA-O
InChI=1S/C27H29NO4S/c29-26-14-8-7-13-25(26)22-15-16-27(17-22)18-24(20-28(27)19-21-9-3-1-4-10-21)33(30,31)32-23-11-5-2-6-12-23/h1-14,22,24,29H,15-20H2/p+1/t22-,24-,27-/m0/s1
InChI=1/C27H29NO4S/c29-26-14-8-7-13-25(26)22-15-16-27(17-22)18-24(20-28(27)19-21-9-3-1-4-10-21)33(30,31)32-23-11-5-2-6-12-23/h1-14,22,24,29H,15-20H2/p+1/t22-,24-,27-/m0/s1/fC27H30NO4S/h28H/q+1
c1ccc(cc1)C[NH+]2C[C@H](C[C@@]23CC[C@@H](C3)c4ccccc4O)S(=O)(=O)Oc5ccccc5
C01[X(C27H30N1O4S1)]
183
C01
559
Oc1ccccc1[C@H]1CC[C@]2(C1)C[C@@H](C[NH+]2Cc1ccccc1)S(=O)(=O)Oc1ccccc1
O[C]1[CH][CH][CH][CH][C]1[C@H]1CC[C@]2(C1)C[C@@H](C[NH]2C[C]1[CH][CH][CH][CH][CH]1)S(=O)(=O)O[C]1[CH][CH][CH][CH][CH]1
O[C]1[CH][CH][CH][CH][C]1[C@H]2CC[C@]3(C2)C[C@@H](C[NH]3C[C]4[CH][CH][CH][CH][CH]4)[S](=O)(=O)O[C]5[CH][CH][CH][CH][CH]5
InChIKey=RIAQSXMXNHJPGI-DPPGTGKWSA-N
InChI=1S/C27H30NO4S/c29-26-14-8-7-13-25(26)22-15-16-27(17-22)18-24(20-28(27)19-21-9-3-1-4-10-21)33(30,31)32-23-11-5-2-6-12-23/h1-14,22,24,28-29H,15-20H2/t22-,24-,27-/m0/s1
InChI=1/C27H30NO4S/c29-26-14-8-7-13-25(26)22-15-16-27(17-22)18-24(20-28(27)19-21-9-3-1-4-10-21)33(30,31)32-23-11-5-2-6-12-23/h1-14,22,24,28-29H,15-20H2/t22-,24-,27-/m0/s1
3584.3914761061
-1791.0526062
1-A
19565.7102
123
436
559
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
0.00953 0.01982 0.04351 0.04573 0.05405 0.05519 0.07346 0.08445 0.09710 0.10541 0.11363 0.12109 0.12519 0.13179 0.13677 0.14144 0.15101 0.16381 0.16786 0.17182 0.17445 0.18206 0.18869 0.19299 0.19605 0.19909 0.20609 0.21294 0.21368 0.21877 0.21958 0.22529 0.23092 0.23810 0.24209 0.24303 0.24867 0.25263 0.25524 0.26062 0.26191 0.26615 0.26794 0.27362 0.27426 0.28823 0.29038 0.29661 0.30158 0.32390 0.33178 0.33750 0.34229 0.34871 0.35150 0.36001 0.36853 0.37323 0.38465 0.38570 0.39582 0.39991 0.40187 0.41437 0.43026 0.43452 0.44003 0.45169 0.45917 0.46865 0.48327 0.50897 0.51670 0.52854 0.53750 0.55938 0.57930 0.59183 0.59915 0.60583 0.60994 0.62261 0.63870 0.64020 0.64265 0.64453 0.65004 0.65491 0.65986 0.66655 0.66955 0.68026 0.68247 0.68817 0.69322 0.69646 0.70317 0.70576 0.71369 0.71874 0.72404 0.72431 0.72498 0.72697 0.72884 0.73569 0.73916 0.74207 0.74384 0.74566 0.74781 0.75159 0.75262 0.75838 0.75930 0.76485 0.77248 0.77679 0.78979 0.79807 0.80158 0.80982 0.81453 0.81946 0.82245 0.82467 0.83020 0.83791 0.84531 0.85552 0.86087 0.87137 0.88098 0.88612 0.89684 0.90170 0.91665 0.93225 0.93803 0.94085 0.94843 0.95994 0.96305 0.96877 0.97398 0.97784 0.98828 0.99177 1.00027 1.00163 1.00333 1.00755 1.01373 1.01794 1.01974 1.02635 1.02999 1.03233 1.03510 1.04082 1.04331 1.04685 1.05174 1.05399 1.05831 1.07085 1.07440 1.08696 1.08925 1.09187 1.09243 1.09380 1.09971 1.10639 1.10737 1.11750 1.11833 1.12261 1.12590 1.12975 1.13622 1.14069 1.14717 1.15661 1.16387 1.16769 1.17374 1.18949 1.19250 1.20487 1.21031 1.21859 1.21895 1.22835 1.23442 1.23849 1.24304 1.25192 1.26215 1.26840 1.28181 1.29437 1.29698 1.30270 1.31968 1.32417 1.32971 1.33851 1.34505 1.34682 1.36118 1.38542 1.39275 1.39834 1.40625 1.41796 1.42231 1.42386 1.42983 1.45862 1.47272 1.49505 1.51528 1.53026 1.53734 1.54296 1.56304 1.56473 1.57353 1.58167 1.58893 1.59700 1.60130 1.61500 1.62137 1.62431 1.63927 1.64539 1.65039 1.65195 1.65733 1.65982 1.67446 1.67700 1.67790 1.69193 1.69690 1.70950 1.72663 1.73942 1.76256 1.77543 1.77890 1.80296 1.81671 1.86144 1.87437 1.89648 1.90201 1.91158 1.91694 1.93948 1.94265 1.95797 1.96259 1.97565 1.98369 1.98713 1.99375 1.99610 1.99811 2.00714 2.01445 2.01579 2.02304 2.02745 2.02804 2.03877 2.04942 2.05713 2.06756 2.07298 2.08296 2.09273 2.09676 2.10776 2.11624 2.12104 2.14114 2.14729 2.15073 2.15295 2.15918 2.16629 2.17153 2.18915 2.20139 2.20292 2.21069 2.21344 2.22106 2.22765 2.23089 2.24242 2.25586 2.26695 2.27207 2.28547 2.28699 2.29935 2.31115 2.31965 2.32700 2.34065 2.34594 2.35026 2.35582 2.36025 2.36491 2.36667 2.38076 2.38193 2.38687 2.39086 2.39696 2.40223 2.42444 2.44183 2.45505 2.46604 2.47503 2.48602 2.49473 2.49671 2.50276 2.50839 2.52324 2.52985 2.53645 2.54129 2.55298 2.55689 2.56588 2.58056 2.58070 2.58417 2.61692 2.61980 2.63037 2.65390 2.67840 2.68406 2.69947 2.71325 2.71390 2.73596 2.74585 2.76624 2.79889 2.80833 2.81619 2.81878 2.83034 2.83878 2.85564 2.86697 2.88174 2.88925 2.89795 2.90814 2.91497 2.93444 2.94426 2.94809 2.95385 2.97245 2.98615 2.98758 2.99323 3.00131 3.00553 3.00853 3.01746 3.02514 3.03460 3.05328 3.07517 3.09214 3.11708 3.12972 3.13730 3.14322 3.15021 3.19951 3.20337 3.27682 3.28188 3.32041 3.38721 3.46539 3.70646 3.73795 3.75458 4.19603 4.27641 4.32076 4.33447 4.36552 4.41511 4.43266 4.43404 4.44904 4.45336 4.46745 4.47575 4.50663 4.51579 4.55562 4.58369 4.60224 4.61346 4.63773 4.64942 4.66418 4.67045 4.72654 4.73684 4.75639 4.78741 4.82301 4.95804 5.02585 5.03122 5.07324 5.11732 5.13404
11.04365
3.0547 5.0285 4.8840
7.6466
|XX|YY|ZZ|XY|XZ|YZ|
-135.6010 -157.1587 -187.7414 -0.5374 -7.0252 -2.2627
|XX|YY|ZZ|XY|XZ|YZ|
24.5661 3.0083 -27.5743 -0.5374 -7.0252 -2.2627
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
-23.6151 177.5916 27.1827 51.8738 -94.1535 168.4041 0.2861 21.7315 26.6771 41.1401
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
-12884.1817 -6399.4359 -1966.7259 8.6366 272.0715 -387.9705 242.2373 -94.4990 -25.8693 -3886.9365 -2781.1333 -1519.9985 -117.8685 100.5105 133.5592
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464.18956
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 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
14.1012 17.3338 21.3458 27.1446 31.4949 39.1372 51.6609 56.5285 78.0294 87.1919 100.1757 121.0895 127.1384 159.9312 184.9212 201.9851 206.6076 232.7941 246.9834 259.7304 281.8415 292.2232 315.7214 323.3629 346.1754 357.8305 369.9756 390.6274 405.7503 428.8899 454.6970 463.5076 467.5720 486.7795 508.2971 516.3061 528.7149 533.8271 547.6397 562.7746 580.7542 603.6891 617.2263 617.9097 634.1519 662.2282 678.0578 678.7908 681.8871 684.2068 739.5600 763.6892 770.9464 793.8469 807.7292 817.4904 842.8189 853.7403 854.8931 873.9283 879.9904 887.8080 901.0693 919.2280 943.7689 944.6608 960.8632 969.6418 975.3941 988.5374 1000.0795 1007.7566 1039.7365 1045.9332 1056.6313 1064.3213 1069.4483 1082.9136 1090.4577 1094.6909 1099.4859 1105.8240 1112.1501 1113.0506 1117.5113 1125.4272 1128.9618 1130.6555 1137.2764 1147.9020 1148.6208 1154.7542 1170.6617 1177.3655 1178.4617 1190.2718 1198.1492 1208.2806 1211.4506 1222.2332 1239.1835 1250.4325 1274.1875 1288.9998 1299.5058 1305.3625 1307.3887 1307.9870 1321.8773 1322.7575 1333.1175 1340.7916 1343.6401 1353.0850 1366.5505 1380.1920 1386.5290 1403.8375 1427.5403 1432.5709 1451.6731 1457.6615 1463.5397 1467.3380 1473.8729 1489.7700 1492.4235 1495.7148 1496.4057 1509.4071 1516.1005 1542.7292 1551.2726 1573.6329 1606.9086 1623.6475 1624.5153 1625.3191 1635.5161 1640.5611 1648.5456 1654.0094 1656.2101 1663.5635 1665.2545 1671.6069 1682.6995 1786.0152 1794.3661 1795.5193 1800.1045 1806.2859 1819.5644 3210.9927 3228.0089 3237.0163 3247.6033 3256.2495 3281.8887 3288.6303 3293.6134 3297.2374 3302.0779 3316.7739 3332.2586 3342.3183 3350.8992 3358.7744 3366.1909 3375.1078 3375.8205 3376.4518 3381.8503 3384.3394 3388.5674 3393.2893 3393.7409 3401.3429 3403.4767 3404.4610 3424.5504 3686.7852 4106.1919
6.0582 5.4240 5.4196 4.9930 4.7942 4.0340 5.3147 4.8946 4.0740 5.3218 4.4534 4.3206 5.6773 3.6846 3.9170 4.3580 4.2703 4.8179 3.3775 3.9073 5.3983 3.4313 4.2519 3.6953 2.1768 2.5221 2.3141 2.6059 2.8123 4.5348 2.8960 2.9525 2.4789 3.5471 3.0431 3.6403 4.3731 3.6801 3.1311 2.9223 4.4019 5.6915 5.3078 3.4341 5.8112 6.3182 5.8132 6.1753 4.0880 5.0618 3.7544 2.2705 2.6669 1.8907 4.6817 3.3207 2.6413 1.3412 1.9669 2.3278 3.8460 2.8368 3.5177 2.5763 1.2520 1.9998 1.2750 1.4896 2.4208 2.1715 4.3113 2.6680 1.9159 1.5202 1.4382 1.9651 1.4714 2.0874 5.7483 5.0421 1.9209 1.4250 1.7168 2.2164 1.3237 2.1608 2.2504 1.8422 1.3348 1.5025 2.0249 2.7478 2.2584 2.5847 1.6873 1.8599 2.7488 2.0052 2.3551 2.2838 1.8962 2.0422 3.9444 1.5422 1.5826 1.2192 1.7025 1.6669 2.3910 1.3694 1.5198 1.5261 1.4165 1.4534 1.5759 1.6362 1.7250 1.8542 1.3643 1.5506 1.2973 1.5979 1.3159 1.3348 1.3568 1.3189 1.4295 1.3183 1.3962 3.6296 1.4487 1.5292 1.5127 1.2956 1.2071 2.1492 2.0541 2.2991 1.1025 1.0906 1.1072 1.0945 1.1033 2.1409 1.1120 2.1599 2.4774 5.1411 5.5520 5.2956 5.8692 5.1256 5.9255 1.0842 1.0676 1.0647 1.0687 1.0689 1.1048 1.0874 1.0982 1.0641 1.0625 1.1008 1.0998 1.0911 1.0911 1.0934 1.1081 1.0884 1.1091 1.0889 1.0908 1.0917 1.0934 1.0951 1.0949 1.0982 1.0982 1.0989 1.0962 1.0781 1.0668
0.0007 0.0010 0.0015 0.0022 0.0028 0.0036 0.0084 0.0092 0.0146 0.0238 0.0263 0.0373 0.0541 0.0555 0.0789 0.1048 0.1074 0.1538 0.1214 0.1553 0.2526 0.1726 0.2497 0.2277 0.1537 0.1903 0.1866 0.2343 0.2728 0.4915 0.3528 0.3737 0.3193 0.4952 0.4632 0.5717 0.7202 0.6179 0.5533 0.5453 0.8747 1.2221 1.1914 0.7725 1.3769 1.6325 1.5747 1.6764 1.1199 1.3961 1.2099 0.7802 0.9339 0.7020 1.7996 1.3075 1.1055 0.5760 0.8469 1.0475 1.7548 1.3174 1.6828 1.2826 0.6570 1.0515 0.6935 0.8252 1.3570 1.2502 2.5405 1.5964 1.2203 0.9799 0.9461 1.3115 0.9915 1.4423 4.0272 3.5599 1.3681 1.0267 1.2511 1.6178 0.9740 1.6125 1.6900 1.3876 1.0172 1.1665 1.5740 2.1588 1.8235 2.1109 1.3806 1.5525 2.3250 1.7248 2.0365 2.0101 1.7155 1.8813 3.7731 1.5097 1.5746 1.2240 1.7146 1.6802 2.4616 1.4117 1.5914 1.6165 1.5067 1.5678 1.7339 1.8364 1.9539 2.1530 1.6380 1.8750 1.6108 2.0004 1.6606 1.6932 1.7365 1.7247 1.8760 1.7377 1.8420 4.8721 1.9620 2.1443 2.1447 1.8902 1.8364 3.3381 3.1939 3.5784 1.7375 1.7295 1.7729 1.7642 1.7831 3.4908 1.8168 3.5559 4.1330 9.6623 10.5322 10.0589 11.2053 9.8529 11.5587 6.5865 6.5546 6.5734 6.6408 6.6777 7.0111 6.9291 7.0190 6.8159 6.8256 7.1353 7.1952 7.1815 7.2184 7.2678 7.3982 7.3050 7.4468 7.3144 7.3502 7.3669 7.3972 7.4291 7.4298 7.4854 7.4952 7.5042 7.5745 8.6337 10.5974
0.0386 0.2262 0.0813 1.3927 0.1414 0.4432 2.2752 1.3767 1.5190 1.7235 0.8732 3.0684 2.5858 0.6651 0.1525 0.7427 1.8970 3.2999 0.8482 1.0095 2.3368 9.6102 27.1356 5.7056 37.0798 57.4700 20.1204 1.1775 5.8468 3.3897 0.0343 0.2308 1.5641 2.6195 5.6172 4.3701 6.3842 1.6510 6.9898 5.8873 18.1813 8.0818 30.3846 4.9824 49.9425 42.9364 3.6298 19.1039 10.4007 19.3265 6.7411 25.9720 6.2446 47.7212 7.9223 0.8075 40.9602 74.4351 23.6896 91.3730 7.8289 26.3898 8.1298 8.1219 0.7779 7.3536 0.7079 1.6585 21.3952 94.8745 284.8464 11.2020 16.8741 77.4319 11.8843 5.4518 0.3405 8.9781 3.6661 4.7901 15.8090 0.1078 14.6670 24.7751 0.0765 22.6912 2.9379 9.0390 0.7654 0.4905 1.7137 22.2593 7.8713 6.9069 2.2889 2.2660 46.4986 1.7799 7.3238 3.9451 1.5484 12.1186 313.1037 48.3336 8.9695 13.6454 64.1371 54.6241 15.6187 2.6800 1.3898 2.9972 14.5757 1.8965 6.8971 17.5128 51.3864 29.4235 2.4458 8.5406 13.7505 31.3229 12.5066 2.3950 72.9575 10.6663 23.2657 10.4862 17.4548 232.1430 10.0888 15.0271 7.9091 58.3688 88.9953 6.3517 23.1665 48.4404 18.1505 4.5292 2.5504 8.0162 4.4111 89.4229 3.3229 8.2432 35.2442 2.8387 11.2445 28.4893 6.9911 1.0079 30.2017 10.1257 20.7930 5.4668 15.2834 19.2160 21.4838 0.9235 18.9669 1.0610 6.8972 1.1456 3.0633 10.4761 11.8362 4.6650 3.7271 2.6358 0.8568 1.2230 1.1146 5.0143 20.2978 10.6790 16.5969 14.0178 9.2569 8.4517 0.0270 27.0674 107.5126
2.4516 5.2845 0.8047 1.3770 5.7342 3.6665 3.9595 5.9240 3.3525 1.9736 0.6819 0.6749 1.9936 2.3327 2.2315 3.0144 3.7496 0.4894 1.3519 1.5506 2.8597 1.1894 1.1328 1.7721 2.0916 2.3110 1.3887 0.4604 0.3093 2.8740 0.0592 0.1099 1.2764 1.8474 2.8788 0.4330 0.2856 2.7997 1.7094 1.1949 4.0282 4.7645 1.9598 0.5336 1.7761 3.4991 5.2314 3.8521 0.7253 4.8186 1.8555 0.6896 1.4271 2.9145 20.8727 2.4746 0.9405 1.4140 6.5769 1.8471 22.4875 4.5059 1.6424 14.4921 2.0677 1.8491 1.5256 1.9508 4.5983 7.0237 4.4393 3.2880 3.8912 4.6937 1.2385 8.3940 1.4679 1.7934 28.6818 28.7058 1.2497 1.9589 1.0023 1.7649 0.0857 9.4132 12.7166 2.4312 0.2015 2.4128 11.9947 9.8046 1.8298 9.9940 0.2847 0.4134 5.4345 6.8117 5.5282 3.8452 4.0338 7.7823 5.6395 6.6237 2.7449 6.0469 14.4200 9.6693 11.1388 8.3600 6.4050 1.1160 4.6741 6.6689 5.4627 1.0207 9.6705 16.2374 2.9582 2.5653 5.7595 7.6355 0.5236 2.3257 1.0377 2.0293 1.1215 8.1650 5.4677 2.3322 10.6925 0.7355 5.3337 5.8037 12.8458 1.1292 0.7774 1.0828 5.0851 9.3436 3.9515 6.3074 5.8092 0.4824 6.6516 0.5369 0.6576 8.7801 9.1868 19.7971 12.7750 39.2319 38.5823 79.8729 18.5300 31.6201 56.9994 43.1534 23.0133 69.6861 68.0931 4.6535 141.3600 32.3805 56.7782 54.9100 78.0835 28.1148 49.3372 39.1685 40.6345 76.4943 77.6869 95.3326 64.3296 61.9788 42.8900 225.3192 209.2214 257.7080 88.2550 14.8054 79.0484
0.7474 0.7391 0.7489 0.7449 0.7500 0.7499 0.7483 0.7487 0.7442 0.5608 0.6164 0.6873 0.5422 0.7358 0.5204 0.5119 0.5020 0.4347 0.0755 0.7065 0.7126 0.7291 0.7250 0.5934 0.5713 0.6455 0.7290 0.6850 0.1109 0.3676 0.6850 0.4594 0.7455 0.7195 0.2490 0.3135 0.1635 0.2810 0.5342 0.6527 0.5643 0.4902 0.0886 0.7500 0.6731 0.5942 0.7500 0.6727 0.5208 0.6924 0.7485 0.6978 0.2477 0.2442 0.0286 0.1006 0.6323 0.5012 0.1709 0.5902 0.0476 0.3210 0.5262 0.1365 0.7294 0.7290 0.6790 0.6797 0.2048 0.4787 0.7121 0.7004 0.2942 0.6743 0.2434 0.3637 0.2135 0.7339 0.0857 0.1138 0.7191 0.1510 0.6864 0.7473 0.6890 0.1016 0.1904 0.6793 0.2855 0.2646 0.1742 0.1328 0.5894 0.6569 0.7271 0.6643 0.5527 0.7008 0.6598 0.6620 0.7364 0.4671 0.3449 0.2655 0.6492 0.2968 0.2209 0.1359 0.3004 0.2832 0.3747 0.6588 0.7387 0.6707 0.4840 0.7331 0.2046 0.3724 0.3060 0.3619 0.7463 0.4883 0.7459 0.6000 0.3962 0.5471 0.3113 0.5387 0.5262 0.3994 0.7487 0.0808 0.7496 0.3389 0.6052 0.7403 0.6320 0.5366 0.6811 0.7106 0.7420 0.7435 0.6261 0.6019 0.7029 0.7120 0.3139 0.7475 0.6408 0.6572 0.6972 0.5809 0.5616 0.2249 0.1868 0.0902 0.0897 0.3200 0.7450 0.1816 0.4313 0.6936 0.0288 0.6011 0.4528 0.3746 0.3940 0.2956 0.7486 0.7260 0.4668 0.6691 0.6394 0.6822 0.5817 0.7462 0.7068 0.1252 0.1326 0.1151 0.1594 0.1841 0.2713
0.8554 0.8500 0.8564 0.8538 0.8571 0.8571 0.8560 0.8563 0.8533 0.7186 0.7627 0.8147 0.7031 0.8478 0.6845 0.6772 0.6684 0.6060 0.1404 0.8280 0.8322 0.8433 0.8406 0.7449 0.7272 0.7846 0.8433 0.8131 0.1997 0.5376 0.8130 0.6296 0.8542 0.8369 0.3987 0.4774 0.2811 0.4388 0.6964 0.7898 0.7214 0.6579 0.1629 0.8571 0.8046 0.7455 0.8571 0.8043 0.6849 0.8182 0.8561 0.8220 0.3971 0.3925 0.0556 0.1829 0.7747 0.6677 0.2919 0.7423 0.0908 0.4860 0.6896 0.2402 0.8435 0.8433 0.8088 0.8093 0.3400 0.6474 0.8318 0.8238 0.4546 0.8054 0.3916 0.5334 0.3519 0.8465 0.1579 0.2044 0.8366 0.2623 0.8140 0.8554 0.8159 0.1845 0.3199 0.8090 0.4442 0.4185 0.2967 0.2344 0.7417 0.7930 0.8420 0.7983 0.7119 0.8241 0.7951 0.7966 0.8482 0.6367 0.5129 0.4197 0.7873 0.4577 0.3618 0.2392 0.4620 0.4414 0.5452 0.7943 0.8497 0.8029 0.6523 0.8460 0.3398 0.5427 0.4686 0.5314 0.8547 0.6562 0.8545 0.7500 0.5675 0.7073 0.4748 0.7002 0.6895 0.5708 0.8563 0.1496 0.8569 0.5063 0.7541 0.8508 0.7745 0.6985 0.8103 0.8308 0.8519 0.8529 0.7700 0.7515 0.8255 0.8318 0.4778 0.8555 0.7811 0.7932 0.8216 0.7349 0.7193 0.3672 0.3148 0.1655 0.1646 0.4848 0.8539 0.3074 0.6026 0.8191 0.0561 0.7508 0.6234 0.5450 0.5652 0.4563 0.8562 0.8412 0.6365 0.8017 0.7801 0.8111 0.7355 0.8547 0.8282 0.2225 0.2342 0.2064 0.2750 0.3109 0.4268
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
6 6 6 6 6 6 6 7 1 6 6 1 6 6 6 6 6 1 6 6 6 6 6 6 6 8 16 8 8 8 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
12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 1.00783 12.00000 12.00000 1.00783 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 31.97207 15.99491 15.99491 15.99491 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
12894.1810 25373.4770 33166.9805
0.99996 -0.00718 -0.00432 0.00718 0.99997 -0.00136 0.00433 0.00133 0.99999
1
0.00672 0.00341 0.00261
0.13997 0.07113 0.05441
20.29 24.94 30.71 39.06 45.31 56.31 74.33 81.33 112.27 125.45 144.13 174.22 182.92 230.11 266.06 290.61 297.26 334.94 355.35 373.69 405.51 420.44 454.25 465.25 498.07 514.84 532.31 562.03 583.78 617.08 654.21 666.88 672.73 700.37 731.33 742.85 760.70 768.06 787.93 809.71 835.58 868.57 888.05 889.03 912.40 952.80 975.57 976.63 981.08 984.42 1064.06 1098.78 1109.22 1142.17 1162.14 1176.19 1212.63 1228.34 1230.00 1257.39 1266.11 1277.36 1296.44 1322.56 1357.87 1359.16 1382.47 1395.10 1403.37 1422.28 1438.89 1449.94 1495.95 1504.86 1520.26 1531.32 1538.70 1558.07 1568.93 1575.02 1581.91 1591.03 1600.14 1601.43 1607.85 1619.24 1624.32 1626.76 1636.29 1651.57 1652.61 1661.43 1684.32 1693.97 1695.54 1712.54 1723.87 1738.45 1743.01 1758.52 1782.91 1799.09 1833.27 1854.58 1869.70 1878.13 1881.04 1881.90 1901.89 1903.15 1918.06 1929.10 1933.20 1946.79 1966.16 1985.79 1994.91 2019.81 2053.91 2061.15 2088.63 2097.25 2105.71 2111.17 2120.57 2143.45 2147.26 2152.00 2152.99 2171.70 2181.33 2219.64 2231.94 2264.11 2311.98 2336.07 2337.32 2338.47 2353.14 2360.40 2371.89 2379.75 2382.92 2393.50 2395.93 2405.07 2421.03 2569.68 2581.69 2583.35 2589.95 2598.84 2617.95 4619.90 4644.38 4657.34 4672.58 4685.02 4721.91 4731.61 4738.78 4743.99 4750.95 4772.10 4794.38 4808.85 4821.20 4832.53 4843.20 4856.03 4857.05 4857.96 4865.73 4869.31 4875.39 4882.19 4882.84 4893.77 4896.84 4898.26 4927.16 5304.46 5907.89
0.568359
0.595083
0.596028
0.506519
-1790.484248
-1790.457523
-1790.456579
-1790.546087
3.002113D-04
MUNgauss
RevisionA2.0
retrievium
16-Dec-2020
DUDE c1ccc(cc1)C[NH+]2C[C@H](C[C@@]23CC[C@@H](C3)c4ccccc4O)S(=O)(=O)Oc5ccccc5 C39503251
RHF
6-31G(d)
(6D,10F)
C1
464.189555
|X|Y|Z|
110.770803 75.671857 39.613770
69.247158
30
|36.858105|
|13.736871|36.858105|
|7.942212|13.765184|36.858105|
|6.855263|7.911112|13.687639|36.858105|
|7.938177|6.870178|7.933932|13.710909|36.858105|
|13.751930|7.933105|6.874921|7.915862|13.748002|36.858105|
|4.443597|5.031740|7.590964|12.630555|7.558288|5.021321|36.858105|
|3.793328|4.269784|5.899565|7.658874|5.600514|4.150144|12.598416|53.358707|
|4.056880|4.794048|6.764999|7.615984|5.370918|4.211147|9.423923|25.704661|0.500000|
|3.590075|3.746611|4.654165|6.064585|5.440587|4.119087|7.539242|17.382824|0.261125|36.858105|
|2.914132|3.077098|3.658277|4.241001|3.832302|3.176545|5.030624|10.906350|0.202397|12.393602|36.858105|
|2.956603|3.120680|3.601906|3.990215|3.654509|3.152542|4.369027|8.758454|0.186224|8.801461|17.611115|0.500000|
|2.670785|2.924668|3.560179|3.960361|3.382657|2.822475|5.008648|11.004640|0.207571|7.758572|12.331480|0.242172|36.858105|
|2.932489|3.281539|4.234976|4.893311|3.908900|3.121480|7.257331|16.894160|0.258409|7.908603|7.693230|0.162325|12.364900|36.858105|
|2.599233|2.811633|3.501861|4.159773|3.544743|2.832947|6.130846|10.115405|0.156260|6.143828|5.730203|0.122326|7.359372|12.283113|36.858105|
|2.285091|2.504358|3.059895|3.412410|2.908353|2.418791|4.648294|6.989130|0.122093|4.209888|4.166703|0.096398|5.534852|7.844809|12.420031|36.858105|
|2.485883|2.822620|3.541769|3.780942|3.064822|2.562436|5.146041|7.381096|0.136793|4.030351|3.867450|0.093310|5.123076|7.726872|7.956270|12.439590|36.858105|
|2.687914|3.062379|3.915568|4.248257|3.384119|2.787077|5.964652|7.490381|0.136215|4.011719|3.612823|0.087669|4.431702|6.716535|7.213657|8.971116|17.536621|0.500000|
|2.772123|3.218527|4.152173|4.353139|3.398359|2.826319|5.936373|10.176115|0.201599|5.026111|4.988497|0.120645|7.360435|12.322218|7.731501|8.002405|12.361747|0.246587|36.858105|
|2.183433|2.481936|2.994327|3.045015|2.536189|2.201614|3.776009|5.295880|0.104221|3.092052|3.058732|0.076894|3.906789|4.971754|4.978085|7.284744|12.582082|0.251156|7.440849|36.858105|
|1.893001|2.109934|2.472305|2.526822|2.175350|1.916007|3.046724|4.352688|0.085529|2.690742|2.746175|0.069465|3.469783|4.064083|4.258762|6.294423|7.446209|0.161009|5.332211|13.736611|36.858105|
|1.719775|1.911908|2.191208|2.197361|1.917747|1.721956|2.552389|3.592406|0.071948|2.269660|2.317649|0.059895|2.826762|3.178382|3.252144|4.319975|4.970399|0.119071|4.005900|7.863748|13.728938|36.858105|
|1.746959|1.961455|2.232458|2.188487|1.901017|1.725125|2.486631|3.426681|0.069820|2.146668|2.159018|0.056540|2.581406|2.916535|2.892868|3.634005|4.421269|0.112066|3.717776|6.814282|7.965270|13.794102|36.858105|
|1.966064|2.248402|2.592649|2.496972|2.125332|1.922950|2.833940|3.826572|0.078807|2.330038|2.296678|0.060224|2.740944|3.195833|3.082886|3.788938|5.027684|0.132424|4.247260|7.868754|6.905926|7.947228|13.743323|36.858105|
|2.233540|2.585416|3.090322|3.008926|2.489011|2.201549|3.554190|4.779660|0.097572|2.789347|2.709065|0.069917|3.311572|4.093550|3.894258|4.916488|7.611309|0.198644|5.924435|13.646775|7.998806|6.890520|7.954549|13.785343|36.858105|
|2.605345|3.109271|3.819004|3.593241|2.870311|2.529842|4.184167|5.347507|0.111445|3.010376|2.820107|0.073273|3.356202|4.271254|3.885706|4.473303|6.942900|0.210996|6.123161|8.096284|5.276019|4.616846|5.216289|7.952835|13.987370|73.516695|
|2.431553|2.474991|2.816334|3.256004|3.152030|2.692165|3.741219|6.685075|0.122283|7.021489|10.661094|0.228210|6.764964|5.038476|4.747996|3.603271|3.144224|0.082239|3.646849|2.582181|2.418089|2.071524|1.907634|1.981136|2.276663|4.112570|388.023441|
|2.529774|2.495287|2.761359|3.212018|3.279185|2.855967|3.481404|5.825675|0.109126|6.312402|7.385250|0.190998|4.804296|3.986750|3.778115|2.954964|2.668362|0.071830|3.040725|2.233642|2.084414|1.818872|1.701189|1.776144|2.019793|3.703159|95.308493|73.516695|
|2.250931|2.298080|2.638489|3.079105|2.962512|2.501687|3.691170|6.286809|0.110131|5.919007|7.296607|0.152739|6.192019|5.154321|5.651543|4.186679|3.395147|0.088374|3.718929|2.752593|2.614980|2.207977|1.997726|2.052676|2.366709|4.200609|95.386768|13.700146|73.516695|
|2.122761|2.182517|2.438011|2.692398|2.577927|2.280040|3.015449|5.248374|0.101974|4.789516|7.263763|0.193635|5.910481|4.168886|3.848322|3.198282|2.834865|0.072541|3.291631|2.425337|2.330134|2.026587|1.858575|1.902121|2.145893|3.808940|86.262782|13.716878|14.185835|73.516695|
|2.068434|2.115340|2.308892|2.489679|2.410189|2.191268|2.676895|4.542831|0.092020|4.055496|5.697438|0.178170|4.652389|3.441916|3.094370|2.658261|2.452866|0.063423|2.860754|2.151959|2.066946|1.834444|1.707345|1.751261|1.949625|3.487321|51.710388|11.499309|9.112652|24.094086|36.858105|
|1.966053|1.971275|2.109571|2.277318|2.265787|2.095860|2.393041|3.898959|0.078650|3.494882|4.415794|0.135318|3.590119|2.861122|2.650729|2.293520|2.125017|0.055895|2.416618|1.882378|1.812534|1.627211|1.525186|1.563522|1.725352|3.101028|41.087170|11.090126|7.719679|14.021701|13.810038|36.858105|
|1.861752|1.862449|1.957626|2.070987|2.067238|1.955113|2.129155|3.398034|0.069943|2.942851|3.556450|0.111630|3.008946|2.466177|2.267376|2.005945|1.896854|0.050116|2.151224|1.709254|1.648855|1.500117|1.419129|1.454917|1.589027|2.863446|29.517911|7.999425|5.891092|9.236923|8.032463|13.752945|36.858105|
|1.844846|1.870000|1.959395|2.032144|1.997461|1.902074|2.078544|3.330693|0.070020|2.795171|3.401183|0.109670|2.987675|2.433117|2.190065|1.968797|1.893053|0.049720|2.171728|1.725101|1.664850|1.524102|1.448720|1.485820|1.614916|2.908108|25.980973|6.665811|5.272067|8.169830|6.949444|7.913603|13.737912|36.858105|
|1.926763|1.989593|2.114488|2.178099|2.093668|1.971241|2.257027|3.706250|0.078914|3.058543|3.893345|0.128799|3.523220|2.763099|2.424341|2.188357|2.115725|0.054840|2.478192|1.926976|1.857358|1.691828|1.603049|1.644811|1.795205|3.220253|28.172933|6.754689|5.669625|9.289080|8.008942|6.839054|7.932140|13.752070|36.858105|
|2.045201|2.126824|2.313423|2.425377|2.302891|2.117546|2.582843|4.395552|0.092363|3.700375|5.134435|0.170787|4.596636|3.365314|2.916094|2.582384|2.451890|0.062785|2.918502|2.189811|2.104735|1.883619|1.763505|1.809701|2.002574|3.575995|37.724981|8.328612|7.244957|14.251756|13.809803|7.876500|6.866083|7.935543|13.744371|36.858105|
|17.731796|8.915635|5.649803|4.943911|5.647599|8.920481|3.553173|4.278520|0.093099|3.035643|2.554434|0.072742|2.349181|2.527535|2.268519|2.025426|2.188712|0.065131|2.414968|1.959049|1.720551|1.580827|1.611601|1.801569|2.013568|4.125164|15.534996|4.071303|3.596385|3.447707|1.913044|1.838931|1.763752|1.753157|1.814988|1.898975|0.500000|
|8.907552|17.731986|8.927964|5.635596|4.951753|5.643841|4.103542|4.962873|0.114912|3.205984|2.754735|0.078522|2.673333|2.949437|2.531194|2.313924|2.633219|0.078449|2.990639|2.381752|2.036710|1.871661|1.943968|2.236762|2.529727|5.416627|15.933582|3.990140|3.705478|3.593540|1.979398|1.845858|1.764078|1.791146|1.910078|2.018002|0.214859|0.500000|
|5.649767|8.937115|17.676162|8.875572|5.635359|4.950292|7.030097|7.971003|0.195059|4.334759|3.591679|0.098021|3.701910|4.497169|3.612163|3.268172|3.980870|0.121861|4.785587|3.405890|2.742893|2.427799|2.504891|2.978363|3.614265|8.312977|19.431475|4.637232|4.594051|4.291638|2.279455|2.055788|1.910676|1.933267|2.114285|2.320306|0.124296|0.215995|0.500000|
|5.650181|4.949258|5.636044|8.886911|17.698777|8.933842|6.981133|7.308446|0.133987|5.678026|3.908292|0.100710|3.372757|3.874323|3.697617|2.961669|3.004342|0.091866|3.252441|2.465216|2.141801|1.879404|1.841125|2.031859|2.372399|4.752547|23.921637|6.336120|5.718528|4.758443|2.465613|2.338865|2.106702|2.002505|2.080386|2.304615|0.124299|0.107483|0.123764|0.500000|
|8.912264|5.643226|4.954337|5.639530|8.926787|17.733762|4.094178|4.786508|0.097452|3.642359|2.885351|0.079736|2.538911|2.749967|2.559409|2.197373|2.283674|0.068463|2.479670|1.982869|1.751792|1.584078|1.581672|1.743847|1.972676|3.960390|18.110599|4.913724|4.218946|3.848583|2.094124|2.038713|1.911259|1.842697|1.882161|2.004708|0.214926|0.124089|0.107504|0.216024|0.500000|
|3.970442|4.192375|5.624139|8.845046|7.176239|4.729529|17.676468|12.328582|0.183343|7.158534|4.747028|0.111554|4.582675|6.386724|6.479176|4.696348|4.770957|0.154960|5.016425|3.520164|2.921687|2.446652|2.352658|2.628773|3.241117|6.525862|27.168092|6.388947|6.989147|5.330080|2.619787|2.373506|2.092105|2.010536|2.154984|2.469198|0.090401|0.096558|0.142401|0.217028|0.112380|0.500000|
|3.983312|4.710402|7.078358|8.865948|5.703454|4.231292|17.652560|12.394321|0.217548|5.600210|4.285416|0.105087|4.651628|7.057232|6.101988|5.128283|6.349665|0.226045|6.922950|4.534851|3.475457|2.878632|2.836163|3.326299|4.348345|9.601353|23.285103|5.320561|5.876251|4.885624|2.448937|2.182232|1.959720|1.933402|2.112254|2.402710|0.090663|0.111614|0.210340|0.144982|0.097553|0.301453|0.500000|
|4.175452|4.210158|5.045823|6.610607|6.450191|4.923677|6.751845|12.226749|0.228826|17.687743|8.641389|0.223212|5.711722|5.686459|4.612619|3.440929|3.404621|0.095878|4.157861|2.721435|2.381171|2.052332|1.970652|2.147170|2.529542|4.922793|41.395937|10.796209|8.420077|7.537231|3.846971|3.446540|2.975504|2.826106|3.032846|3.542318|0.096925|0.097889|0.123581|0.182356|0.120068|0.174175|0.138883|0.500000|
|3.320131|3.367292|4.096489|5.482730|5.267634|3.931044|7.082224|12.429234|0.182827|17.637234|8.698265|0.175710|6.320044|6.903246|6.633132|4.332048|3.926097|0.110690|4.507197|2.999381|2.642739|2.223534|2.086046|2.244110|2.674516|5.068251|50.026624|11.514627|12.008911|8.088706|3.741635|3.324953|2.772997|2.578648|2.761088|3.308121|0.078768|0.080219|0.105316|0.167452|0.099370|0.222924|0.147770|0.300866|0.500000|
|2.644984|2.951508|3.550692|3.737919|3.161101|2.714830|4.457584|9.165940|0.201957|6.105523|8.836172|0.230609|17.577442|8.790810|5.493647|4.693571|4.744280|0.113293|7.194535|3.850379|3.420962|2.846331|2.637930|2.814976|3.363419|6.076211|37.975864|7.323123|8.378034|9.288887|4.518090|3.463396|3.003297|3.096357|3.779821|4.876533|0.065111|0.076425|0.105247|0.085164|0.067551|0.109399|0.118651|0.139534|0.136140|0.500000|
|2.330826|2.516753|2.987811|3.299321|2.905247|2.465772|4.102817|7.884150|0.146953|5.829256|8.642414|0.183380|17.625915|8.771331|7.146661|5.792488|4.876431|0.114150|6.205146|3.848592|3.595412|2.911875|2.589289|2.673083|3.171164|5.497831|48.330163|8.147041|12.390371|11.624973|4.793527|3.645754|3.010951|2.966507|3.498579|4.647284|0.057772|0.064628|0.086163|0.081832|0.062689|0.109281|0.108773|0.125615|0.147815|0.303348|0.500000|
|2.406260|2.544422|3.069949|3.636674|3.258206|2.647760|4.955687|8.286652|0.133016|6.012568|6.070131|0.125901|7.222402|8.651236|17.642367|8.652363|5.657820|0.143261|5.690851|4.048655|3.702838|2.919000|2.578950|2.681290|3.248656|5.685551|40.605768|7.654225|13.891636|7.941688|3.419317|2.918403|2.438900|2.315581|2.547500|3.113969|0.058998|0.063850|0.086181|0.096631|0.067731|0.150017|0.130283|0.125205|0.191760|0.144597|0.218971|0.500000|
|2.784129|2.979042|3.745365|4.663363|3.999202|3.101549|7.294775|9.954315|0.149571|6.022538|4.968574|0.109575|5.582249|8.710290|17.586427|8.900491|6.925085|0.207657|6.294440|4.522690|3.809323|2.997026|2.731815|2.955591|3.720207|6.848462|30.118373|6.393249|8.786867|5.986490|2.784233|2.454511|2.120323|2.035048|2.214179|2.606507|0.066878|0.073338|0.104796|0.118763|0.077662|0.245340|0.198662|0.130105|0.194697|0.123472|0.144867|0.303614|0.500000|
|2.091706|2.283303|2.731847|2.981655|2.585583|2.195347|3.859016|6.064176|0.110240|3.849321|4.096557|0.095990|5.669796|6.797020|8.823355|17.548842|8.770931|0.174238|7.025640|6.673583|6.680112|4.549565|3.663189|3.653309|4.517430|7.031389|25.908435|5.194027|7.562339|6.024791|2.791845|2.375132|2.072675|2.045531|2.297573|2.737075|0.052045|0.059279|0.081092|0.072925|0.055853|0.106673|0.114690|0.088265|0.107948|0.136318|0.181546|0.215540|0.174887|0.500000|
|2.138599|2.311969|2.774626|3.101938|2.714055|2.276319|4.100222|5.745760|0.101275|3.618686|3.500607|0.082472|4.294250|5.619262|8.721157|17.596300|8.660645|0.215475|5.657393|6.358429|5.940573|4.231865|3.536847|3.611614|4.508994|7.226765|22.697204|4.786843|6.710739|5.045035|2.383737|2.100549|1.847277|1.801177|1.973253|2.294210|0.053028|0.059458|0.081209|0.077777|0.058083|0.120106|0.125320|0.084491|0.106843|0.103366|0.125547|0.198321|0.219827|0.302308|0.500000|
|3.091343|3.743340|5.003051|4.903398|3.650740|3.064344|6.332359|10.015427|0.225952|4.773213|4.517878|0.114935|5.938877|8.608264|5.749786|5.696870|8.645311|0.217370|17.577484|6.429190|4.577908|3.677689|3.615687|4.341050|6.070776|12.873838|23.312177|5.053148|5.748076|5.277077|2.666605|2.285581|2.068335|2.105528|2.392071|2.754467|0.074122|0.097391|0.173056|0.093531|0.073279|0.138120|0.216790|0.115714|0.115837|0.173493|0.135576|0.124724|0.145215|0.140320|0.124817|0.500000|
|2.484251|2.856291|3.526979|3.596877|2.923041|2.505367|4.526670|7.816241|0.163318|4.363252|4.746851|0.118728|7.406110|8.847452|6.163352|6.823407|8.851824|0.175099|17.567943|7.088066|5.623962|4.266988|3.876766|4.263857|5.604337|9.456903|25.295610|5.201955|6.378995|6.025524|2.968545|2.466966|2.206902|2.260396|2.628263|3.113447|0.061166|0.075272|0.111891|0.078005|0.061903|0.110081|0.138732|0.102435|0.108263|0.227106|0.185955|0.140352|0.136737|0.196490|0.138397|0.304029|0.500000|
|1.827277|2.010249|2.346466|2.444338|2.133276|1.871048|2.971540|4.332573|0.083625|2.748137|2.855486|0.071324|3.636370|4.154554|4.591028|7.149552|6.853910|0.146681|5.057043|8.924787|17.736927|8.976249|5.675976|4.970875|5.666740|7.555392|18.320400|3.890823|5.072056|4.436920|2.178641|1.902750|1.715421|1.720980|1.919482|2.196973|0.046169|0.053506|0.071033|0.059105|0.047830|0.080715|0.091695|0.066794|0.075941|0.097202|0.108991|0.114347|0.110681|0.238582|0.191557|0.115826|0.149952|0.500000|
|1.575667|1.732943|1.962106|1.977127|1.751629|1.582660|2.273199|3.217331|0.064289|2.081984|2.148309|0.055725|2.586189|2.823549|2.926508|3.793952|4.058143|0.098720|3.395981|5.619932|8.911955|17.736208|8.914534|5.646398|4.962622|6.512696|13.955813|3.069481|3.735999|3.454977|1.763682|1.571514|1.452157|1.474540|1.631352|1.808814|0.040475|0.047157|0.059613|0.047985|0.040754|0.061195|0.069839|0.052493|0.056992|0.072137|0.075247|0.074994|0.074890|0.114162|0.105346|0.086380|0.101308|0.217038|0.500000|
|1.613397|1.800058|2.015584|1.965398|1.728798|1.586928|2.191157|3.010336|0.061621|1.918656|1.933844|0.051103|2.269950|2.510506|2.489054|3.027502|3.538897|0.091696|3.091079|4.922317|5.652389|8.916803|17.728253|8.936109|5.659931|7.488503|12.298424|2.766845|3.204692|3.017814|1.574243|1.416679|1.327507|1.358256|1.496057|1.629568|0.041688|0.049912|0.062306|0.046526|0.040656|0.057862|0.068434|0.049416|0.051864|0.064668|0.063378|0.062706|0.065807|0.085281|0.082749|0.084529|0.089682|0.124592|0.214228|0.500000|
|1.954432|2.244903|2.547411|2.404456|2.056849|1.887495|2.651702|3.527116|0.073521|2.165097|2.117552|0.056171|2.470212|2.842929|2.711655|3.189870|4.108280|0.112640|3.660894|5.614654|4.967027|5.646288|8.897153|17.691191|8.925985|12.812849|13.012244|2.954737|3.335435|3.125164|1.636982|1.472669|1.380912|1.414011|1.557958|1.696011|0.050091|0.062922|0.081554|0.054193|0.047570|0.068055|0.085919|0.056253|0.057754|0.070932|0.066279|0.066185|0.073338|0.085023|0.084993|0.107791|0.101136|0.107793|0.124036|0.215263|0.500000|
|2.537458|3.035287|3.608800|3.301835|2.687224|2.423811|3.656774|4.617709|0.097412|2.680895|2.513178|0.066263|2.912184|3.560926|3.268086|3.669462|5.169025|0.156441|4.755483|6.041237|4.443377|4.178617|4.999798|7.823097|9.972961|35.725087|14.872263|3.394525|3.771402|3.468562|1.808363|1.622709|1.511638|1.539661|1.695712|1.860136|0.063514|0.084472|0.122300|0.069093|0.059538|0.090016|0.126682|0.069844|0.070658|0.083041|0.074927|0.076804|0.090987|0.092144|0.095076|0.155361|0.119617|0.101030|0.094167|0.117219|0.232759|0.500000|
|1.939098|1.923074|2.057414|2.252872|2.275223|2.096307|2.375036|3.805990|0.075286|3.463241|4.197362|0.122200|3.381984|2.777000|2.649739|2.272902|2.078958|0.055121|2.323216|1.832665|1.766614|1.583329|1.481040|1.516766|1.675220|3.011472|42.409109|12.505112|8.232405|12.788305|8.929172|17.771116|8.868717|5.626679|4.938667|5.628866|0.050370|0.049713|0.055264|0.066317|0.057185|0.066605|0.059844|0.094733|0.094786|0.088052|0.096028|0.082222|0.068975|0.064894|0.058482|0.060805|0.065000|0.051716|0.042540|0.038217|0.039666|0.043773|0.500000|
|1.769521|1.751390|1.821871|1.927237|1.949041|1.862583|1.962923|3.066821|0.062853|2.640572|3.064884|0.094104|2.614085|2.206634|2.059539|1.831494|1.733942|0.046176|1.939720|1.570325|1.517518|1.388483|1.317918|1.350130|1.467530|2.648524|25.432632|7.120838|5.255645|7.463000|5.692576|8.950285|17.735640|8.910677|5.644317|4.949852|0.046932|0.046143|0.049128|0.055413|0.051133|0.053961|0.050240|0.074945|0.070210|0.071971|0.072575|0.061394|0.054160|0.052251|0.047335|0.052056|0.054865|0.043780|0.037427|0.034381|0.035731|0.039022|0.214274|0.500000|
|1.743922|1.762508|1.824302|1.872379|1.848066|1.783086|1.893617|2.979794|0.062945|2.456782|2.891675|0.092023|2.589047|2.164689|1.958822|1.781752|1.728605|0.045624|1.966342|1.592119|1.539644|1.422522|1.360571|1.394593|1.504045|2.711787|21.622018|5.595787|4.520709|6.488609|4.992840|5.639337|8.917520|17.733425|8.921149|5.646683|0.046475|0.047271|0.050016|0.051228|0.048212|0.050832|0.049226|0.069629|0.063283|0.074952|0.071143|0.057011|0.050980|0.051253|0.045579|0.053431|0.056779|0.043988|0.038315|0.035630|0.037074|0.040144|0.123847|0.214984|0.500000|
|1.871103|1.950309|2.061752|2.086714|1.988171|1.886790|2.149253|3.495664|0.075507|2.792343|3.466282|0.113576|3.274836|2.617231|2.279642|2.096435|2.059628|0.053268|2.416856|1.903903|1.838938|1.690640|1.611823|1.652893|1.790180|3.206975|23.939968|5.689152|4.983961|7.515211|5.679666|4.935571|5.641734|8.907745|17.731722|8.931054|0.049195|0.052613|0.057836|0.054308|0.049850|0.056499|0.056536|0.077055|0.069759|0.100510|0.089822|0.065522|0.057889|0.061270|0.052500|0.065468|0.072018|0.052408|0.045311|0.041953|0.043663|0.047140|0.107303|0.124078|0.214800|0.500000|
|2.073002|2.193866|2.421204|2.518046|2.336395|2.129130|2.727943|4.735323|0.100557|3.827842|5.463058|0.177888|5.400603|3.772071|3.178346|2.853171|2.726894|0.068585|3.319766|2.439224|2.345485|2.085361|1.942262|1.991192|2.213277|3.922274|36.474133|7.552488|7.306393|13.130082|8.936700|5.629745|4.950014|5.633062|8.863033|17.728227|0.053143|0.058030|0.068596|0.064413|0.055363|0.071544|0.071411|0.099036|0.093696|0.169224|0.153658|0.093127|0.077248|0.085337|0.069230|0.086087|0.101374|0.068041|0.055423|0.049575|0.051495|0.056297|0.124252|0.107500|0.123870|0.213797|0.500000|
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