Version2.1
2021-01-06T21:36:06Z
10.1021/jm300687e
Gaussian16
RevisionB.01
PWARBURT
23-Dec-2020
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
DUDE C[NH+](C)C[C@@H](COc1ccc(cc1Cl)S(=O)(=O)c2ccc(c(c2)Cl)OC[C@H](C[NH+](C)C)O)O C06182951
RHF
6-31G(d)
(6D,7F)
C[NH+](C)C[C@@H](COc1ccc(cc1Cl)S(=O)(=O)c2ccc(c(c2)Cl)OC[C@H](C[NH+](C)C)O)O
C01[X(C22H32Cl2N2O6S1)]
189
C1
571
C[NH+](C[C@@H](COc1ccc(cc1Cl)S(=O)(=O)c1ccc(c(c1)Cl)OC[C@H](C[NH+](C)C)O)O)C
C[NH+](C[C@@H](COc1ccc(cc1Cl)S(=O)(=O)c1ccc(c(c1)Cl)OC[C@H](C[NH+](C)C)O)O)C
C[NH+](C)C[C@H](O)COc1ccc(cc1Cl)[S](=O)(=O)c2ccc(OC[C@@H](O)C[NH+](C)C)c(Cl)c2
InChIKey=IODCNPPFMILXEB-HOTGVXAUSA-P
InChI=1S/C22H30Cl2N2O6S/c1-25(2)11-15(27)13-31-21-7-5-17(9-19(21)23)33(29,30)18-6-8-22(20(24)10-18)32-14-16(28)12-26(3)4/h5-10,15-16,27-28H,11-14H2,1-4H3/p+2/t15-,16-/m0/s1
InChI=1/C22H30Cl2N2O6S/c1-25(2)11-15(27)13-31-21-7-5-17(9-19(21)23)33(29,30)18-6-8-22(20(24)10-18)32-14-16(28)12-26(3)4/h5-10,15-16,27-28H,11-14H2,1-4H3/p+2/t15-,16-/m0/s1/fC22H32Cl2N2O6S/h25-26H/q+2
C[NH+](C)C[C@@H](COc1ccc(cc1Cl)S(=O)(=O)c2ccc(c(c2)Cl)OC[C@H](C[NH+](C)C)O)O
C01[X(C22H32Cl2N2O6S1)]
189
C01
571
C[NH+](C[C@@H](COc1ccc(cc1Cl)S(=O)(=O)c1ccc(c(c1)Cl)OC[C@H](C[NH+](C)C)O)O)C
C[NH](C[C@@H](CO[C]1[CH][CH][C]([CH][C]1Cl)S(=O)(=O)[C]1[CH][CH][C]([C]([CH]1)Cl)OC[C@H](C[NH](C)C)O)O)C
C[NH](C)C[C@H](O)CO[C]1[CH][CH][C]([CH][C]1Cl)[S](=O)(=O)[C]2[CH][CH][C](OC[C@@H](O)C[NH](C)C)[C](Cl)[CH]2
InChIKey=ZRLDDUMADBWRJS-HOTGVXAUSA-N
InChI=1S/C22H32Cl2N2O6S/c1-25(2)11-15(27)13-31-21-7-5-17(9-19(21)23)33(29,30)18-6-8-22(20(24)10-18)32-14-16(28)12-26(3)4/h5-10,15-16,25-28H,11-14H2,1-4H3/t15-,16-/m0/s1
InChI=1/C22H32Cl2N2O6S/c1-25(2)11-15(27)13-31-21-7-5-17(9-19(21)23)33(29,30)18-6-8-22(20(24)10-18)32-14-16(28)12-26(3)4/h5-10,15-16,25-28H,11-14H2,1-4H3/t15-,16-/m0/s1
3848.2679173292
-2725.7099937
1-A
39215.7072
137
434
571
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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|
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11.52066
0.0003 -17.9789 -0.0004
17.9789
|XX|YY|ZZ|XY|XZ|YZ|
606.3844 -201.5019 -195.1663 0.0037 -58.5753 -0.0008
|XX|YY|ZZ|XY|XZ|YZ|
536.4790 -271.4073 -265.0717 0.0037 -58.5753 -0.0008
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
-0.0027 -242.5009 -0.0042 -0.0063 -1464.6446 -0.0300 0.0033 -51.5653 -0.0027 75.0139
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
32335.0390 -4063.6683 -2300.5688 0.2616 -3911.0348 0.0420 -0.0115 -143.2827 -0.0018 -4364.7643 -6355.5673 -1024.3517 0.0178 -243.0475 -0.0026
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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189
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8.3588 11.1918 12.9181 23.5715 29.2347 30.0109 31.8470 42.7761 45.2106 70.3534 70.4014 77.7613 83.1211 120.6651 122.0927 129.4735 148.4474 164.8719 165.1179 169.2517 178.1180 183.5452 186.9517 196.6975 223.5152 223.5605 239.4614 262.4111 262.8221 268.1704 268.5793 305.2063 316.3040 341.0199 343.7928 363.0234 374.8153 398.0652 398.1506 429.1236 430.6692 454.5053 463.6093 472.6200 474.1166 478.6146 485.4283 489.3606 494.2154 494.6137 514.6951 535.9313 539.6064 569.0389 584.6287 605.3645 612.4853 623.4008 623.6713 676.6671 684.0287 722.6260 747.1625 800.2013 806.7326 818.8268 837.2699 884.3680 884.7932 926.0466 931.5577 936.1244 943.3083 977.9888 978.5973 1028.9402 1028.9842 1040.8174 1043.1172 1044.7045 1045.1228 1083.8030 1083.8172 1104.0383 1104.4110 1123.3133 1123.4583 1150.8409 1150.8891 1164.1095 1164.6131 1190.5553 1203.0080 1203.1153 1213.2394 1214.4521 1218.6650 1231.8400 1250.9894 1251.5796 1255.9270 1273.0271 1276.7834 1276.9069 1301.7323 1304.7864 1315.6573 1315.7553 1372.1095 1372.1134 1390.0197 1391.1591 1395.9037 1396.0127 1408.2762 1408.3164 1437.1629 1442.2475 1453.8761 1453.9322 1460.7419 1474.2868 1474.4263 1533.8032 1533.9445 1542.3256 1547.8124 1568.7492 1568.8860 1585.2243 1585.2294 1587.5125 1587.5305 1604.8822 1604.8959 1609.5751 1609.6319 1619.5467 1619.5521 1625.3826 1625.4034 1638.6794 1638.6802 1643.7308 1643.7620 1650.8605 1650.9348 1657.6554 1658.6780 1659.5564 1659.5612 1673.1612 1674.0747 1767.9026 1772.5210 1790.6758 1790.9242 3223.6211 3223.6451 3241.1492 3241.1500 3262.4589 3262.4595 3270.0890 3270.0895 3276.3625 3276.3649 3280.9354 3280.9510 3336.7920 3336.7946 3363.0200 3363.0202 3366.4757 3366.4768 3368.9254 3368.9260 3385.3273 3385.3298 3403.9721 3404.0571 3419.8750 3419.9812 3424.1026 3424.2299 3665.4499 3665.4742 4062.2867 4062.3419
5.1788 5.6660 6.0343 4.5453 3.9778 3.6388 4.6023 5.7850 6.4132 3.3152 3.1628 3.8426 3.9910 6.0292 5.1780 9.9151 10.6709 3.8935 5.5038 3.4833 3.6067 3.6743 3.7083 4.7531 1.1820 1.1958 6.0913 1.1764 1.2029 4.2820 4.1590 7.5834 6.2559 5.8121 5.9617 6.2668 5.1765 2.6023 2.6118 8.4678 6.7363 3.6359 1.8833 1.4343 1.7204 2.8722 1.8851 2.0578 3.2066 3.2474 5.7054 2.5728 2.5232 7.1906 5.1966 3.8758 4.5729 3.9148 3.6707 5.0935 5.6742 7.1864 8.4794 4.2456 4.3597 6.0473 5.9333 3.1945 3.2040 3.1678 1.4783 1.8720 5.8550 2.4082 2.4444 1.7640 1.7697 1.4485 1.6014 2.8085 2.3835 2.4706 2.4699 1.3491 1.3447 2.0132 2.0119 1.2003 1.1990 2.8632 2.9548 5.3872 1.6968 1.6905 2.9846 3.6172 5.1294 4.1433 2.1764 2.0729 2.6096 4.6324 1.5650 1.5633 1.9563 2.1257 1.9495 1.9613 1.6041 1.6042 1.3456 1.3322 1.2842 1.2632 1.5964 1.5330 2.5992 2.5266 1.2452 1.2472 8.9978 1.2702 1.2664 1.2623 1.2664 3.4774 3.5318 1.2993 1.2982 1.2184 1.2186 1.2022 1.2017 1.2114 1.2118 1.2801 1.2785 1.1088 1.1087 1.2834 1.2840 1.0720 1.0720 1.0702 1.0699 1.1261 1.1211 1.3780 1.3222 1.0628 1.0651 1.7788 1.8873 6.8814 6.8820 5.5224 5.5369 1.0568 1.0568 1.0867 1.0867 1.0320 1.0320 1.0368 1.0368 1.0558 1.0558 1.1098 1.1098 1.1113 1.1113 1.1108 1.1108 1.1105 1.1105 1.1100 1.1100 1.1089 1.1089 1.0907 1.0907 1.0936 1.0938 1.0952 1.0955 1.0782 1.0782 1.0668 1.0668
0.0002 0.0004 0.0006 0.0015 0.0020 0.0019 0.0028 0.0062 0.0077 0.0097 0.0092 0.0137 0.0162 0.0517 0.0455 0.0979 0.1385 0.0624 0.0884 0.0588 0.0674 0.0729 0.0764 0.1083 0.0348 0.0352 0.2058 0.0477 0.0490 0.1814 0.1768 0.4162 0.3688 0.3982 0.4152 0.4866 0.4285 0.2429 0.2439 0.9187 0.7361 0.4425 0.2385 0.1888 0.2279 0.3876 0.2617 0.2903 0.4615 0.4681 0.8905 0.4354 0.4329 1.3718 1.0465 0.8369 1.0107 0.8964 0.8412 1.3741 1.5642 2.2110 2.7890 1.6017 1.6717 2.3889 2.4506 1.4720 1.4778 1.6006 0.7558 0.9665 3.0696 1.3571 1.3792 1.1004 1.1040 0.9245 1.0267 1.8060 1.5339 1.7098 1.7094 0.9689 0.9664 1.4967 1.4961 0.9366 0.9357 2.2860 2.3612 4.4990 1.4468 1.4417 2.5884 3.1433 4.4883 3.7043 2.0067 1.9131 2.4252 4.4232 1.5031 1.5018 1.9531 2.1322 1.9882 2.0005 1.7793 1.7795 1.5318 1.5191 1.4744 1.4505 1.8654 1.7914 3.1630 3.0964 1.5508 1.5534 11.3119 1.6266 1.6221 1.7497 1.7557 4.8737 4.9852 1.8839 1.8827 1.8040 1.8042 1.7851 1.7844 1.8384 1.8389 1.9539 1.9516 1.7135 1.7133 1.9977 1.9987 1.6960 1.6960 1.7036 1.7032 1.8082 1.8004 2.2309 2.1433 1.7245 1.7284 2.9339 3.1163 12.6719 12.7393 10.4331 10.4634 6.4702 6.4703 6.7262 6.7262 6.4715 6.4715 6.5325 6.5325 6.6775 6.6775 7.0389 7.0390 7.2904 7.2904 7.4022 7.4022 7.4148 7.4148 7.4223 7.4223 7.4878 7.4878 7.4462 7.4464 7.5355 7.5379 7.5656 7.5679 8.5353 8.5354 10.3721 10.3725
11.4489 6.7790 0.3618 1.2371 0.0789 0.1509 0.5807 0.9386 1.2006 7.2305 1.3237 3.8626 1.5524 1.7479 2.2885 6.0986 1.7677 1.6399 2.1037 2.3599 0.0787 13.4857 4.5047 2.5319 1.6711 0.0372 3.4468 1.3186 0.6439 0.1423 3.4658 0.0123 10.6103 0.0639 3.7185 7.1083 0.2585 11.3348 0.0875 1.9050 0.5296 0.0127 103.5151 1.5192 145.6604 0.1297 89.5284 0.5927 2.3353 0.8251 13.1208 6.1725 14.0985 41.7213 81.8325 16.1684 6.1643 6.2400 11.3267 46.9123 274.4754 15.0890 170.4077 14.3215 19.1860 3.0550 34.8770 0.1781 11.8407 15.7166 18.9345 21.6720 86.4142 50.4481 22.3257 20.3315 3.6832 6.6994 18.0284 123.1821 4.7924 64.6571 0.3172 0.3120 0.9923 7.8136 49.7467 9.2782 7.3366 8.5299 2.0489 44.6645 11.1341 0.7018 256.0401 3.3266 61.6335 69.2318 32.7673 102.0219 144.0151 194.6544 9.7110 13.4002 5.3620 44.3236 8.2327 27.2761 4.5115 0.2408 149.7930 143.0835 31.9070 4.6345 146.0604 8.2052 582.7913 50.1358 3.0160 59.7195 175.4180 29.1209 67.0171 78.1926 39.5159 0.5093 88.0670 111.4752 14.3413 3.5491 6.3437 27.3676 7.4537 24.9004 5.7400 20.3815 1.9884 6.0019 0.3733 20.0726 9.1877 8.5172 5.8233 105.3232 1.0482 61.5691 16.5188 208.1214 59.4676 30.9319 42.3749 150.0255 35.8904 0.0256 4.5896 190.7527 30.8471 35.5810 0.0284 14.6782 9.5815 5.1102 2.1804 6.6203 2.3026 3.8558 3.3776 15.2954 43.1279 5.3373 5.1816 0.0589 0.0565 1.7026 3.7232 3.4587 1.0553 2.0385 1.3735 16.3129 0.6570 0.4043 4.7101 5.7610 3.4662 118.9654 107.9630 338.1161 4.3399
0.5224 0.6464 2.3604 2.3555 1.0313 0.7940 1.1325 0.9783 0.2461 0.1023 0.1989 0.5028 0.5921 0.3929 0.9075 0.5570 0.7533 1.1418 0.1173 0.7162 1.1395 2.4062 0.8884 0.4308 0.0156 0.1977 1.0206 0.0737 0.0858 0.9748 0.9679 3.2050 3.2207 1.2015 0.2141 0.6005 1.4333 0.1387 1.0884 2.2343 3.5915 5.0855 0.1537 2.6068 0.1520 6.9567 0.1570 0.2749 0.1451 0.4287 0.8319 0.4667 0.0218 1.6583 0.8729 2.8059 0.3123 0.8469 0.6078 0.7864 0.5975 14.8079 0.3875 1.2097 0.3692 5.0810 1.1326 10.3251 1.7166 12.7231 4.0598 5.5408 0.8877 36.2557 4.0293 7.0967 1.1920 0.2178 2.5049 7.3142 6.8260 7.5062 7.0269 0.4644 0.0541 2.1475 10.3171 1.0220 1.7780 0.5082 6.0824 7.6298 0.9175 8.7940 0.6799 5.8721 1.5753 9.2048 6.1149 4.3394 0.5375 53.7797 0.2964 2.7218 1.7144 0.1068 11.0378 2.1178 1.0901 7.3850 6.9829 9.2531 3.5579 4.1102 4.9251 4.4989 10.4682 12.9127 3.6432 8.2592 3.6428 1.7033 1.9065 5.4183 5.6639 1.3311 0.7254 2.6552 10.2492 0.9920 7.3951 0.7834 6.8907 2.1546 12.8251 2.5784 0.7729 2.0307 7.4904 2.0209 0.4824 21.7025 18.2842 1.4659 39.2136 0.8970 3.2009 6.6383 26.0729 0.9367 12.7536 1.0443 4.9825 6.8670 3.1522 41.5473 203.4135 8.6104 107.3858 41.5264 49.6108 4.0875 47.5986 37.6690 101.3527 134.6279 168.6298 23.2071 11.5575 25.0997 25.7261 3.8291 3.8057 64.3071 61.4969 162.2542 36.6809 33.2060 42.0706 7.5821 120.7640 49.3492 4.5213 19.8424 155.0479 9.1462 38.0699 2.9101 123.3787
0.7382 0.7500 0.7444 0.7500 0.7103 0.7500 0.6870 0.6031 0.7500 0.7442 0.6926 0.7500 0.5755 0.7500 0.2540 0.7500 0.6506 0.0967 0.7474 0.7500 0.2648 0.7500 0.4264 0.7500 0.7498 0.3081 0.4020 0.7500 0.7315 0.5802 0.7500 0.2512 0.7500 0.3831 0.7500 0.7500 0.7064 0.7463 0.2216 0.7500 0.7100 0.2733 0.7500 0.5536 0.7500 0.0473 0.7500 0.7497 0.7500 0.1217 0.7500 0.0095 0.7500 0.7481 0.7500 0.7322 0.7500 0.0423 0.7500 0.5510 0.7500 0.2503 0.7500 0.7500 0.1550 0.1160 0.7500 0.1041 0.7499 0.0967 0.7500 0.0786 0.7500 0.0423 0.7492 0.1758 0.7500 0.7500 0.6730 0.7500 0.5968 0.7500 0.6811 0.4361 0.7500 0.7499 0.6888 0.7500 0.7280 0.7500 0.6158 0.7070 0.7481 0.3316 0.7500 0.5434 0.7500 0.7418 0.7500 0.4009 0.7500 0.0906 0.7480 0.1201 0.7129 0.7500 0.3613 0.7487 0.7469 0.6426 0.7500 0.3919 0.7500 0.6801 0.7500 0.1370 0.7500 0.0891 0.7500 0.6422 0.7500 0.7499 0.2705 0.7500 0.7484 0.1049 0.7500 0.7500 0.2698 0.7497 0.7382 0.7494 0.7200 0.6978 0.6954 0.7500 0.3477 0.7476 0.6943 0.7500 0.6939 0.7300 0.7389 0.7500 0.7262 0.7500 0.7412 0.7500 0.4201 0.7480 0.6807 0.7500 0.5968 0.2781 0.7500 0.7500 0.4505 0.7427 0.0312 0.6986 0.2667 0.0901 0.0098 0.0683 0.0333 0.0120 0.0085 0.7500 0.6637 0.7423 0.7005 0.7374 0.7368 0.7392 0.7122 0.7497 0.5211 0.7326 0.7285 0.7500 0.3813 0.2903 0.7498 0.7461 0.0911 0.7076 0.0838 0.7241 0.2581
0.8494 0.8571 0.8535 0.8571 0.8306 0.8571 0.8145 0.7524 0.8571 0.8534 0.8184 0.8571 0.7305 0.8571 0.4051 0.8571 0.7883 0.1764 0.8554 0.8571 0.4187 0.8571 0.5979 0.8571 0.8570 0.4711 0.5735 0.8571 0.8450 0.7343 0.8571 0.4015 0.8571 0.5539 0.8571 0.8571 0.8279 0.8547 0.3628 0.8571 0.8304 0.4293 0.8571 0.7127 0.8571 0.0903 0.8571 0.8570 0.8571 0.2171 0.8571 0.0188 0.8571 0.8559 0.8571 0.8454 0.8571 0.0812 0.8571 0.7105 0.8571 0.4004 0.8571 0.8571 0.2684 0.2079 0.8571 0.1886 0.8571 0.1764 0.8571 0.1458 0.8571 0.0812 0.8566 0.2990 0.8571 0.8571 0.8046 0.8571 0.7475 0.8571 0.8103 0.6074 0.8571 0.8571 0.8157 0.8571 0.8426 0.8571 0.7622 0.8284 0.8559 0.4981 0.8571 0.7042 0.8571 0.8518 0.8571 0.5724 0.8571 0.1662 0.8558 0.2144 0.8324 0.8571 0.5308 0.8563 0.8551 0.7824 0.8571 0.5632 0.8571 0.8096 0.8571 0.2409 0.8571 0.1636 0.8571 0.7821 0.8571 0.8570 0.4258 0.8571 0.8561 0.1899 0.8571 0.8571 0.4249 0.8570 0.8494 0.8568 0.8372 0.8220 0.8203 0.8571 0.5160 0.8556 0.8196 0.8571 0.8193 0.8439 0.8499 0.8571 0.8414 0.8571 0.8514 0.8571 0.5916 0.8558 0.8100 0.8571 0.7475 0.4352 0.8571 0.8571 0.6211 0.8523 0.0606 0.8226 0.4211 0.1654 0.0194 0.1279 0.0644 0.0237 0.0168 0.8571 0.7978 0.8521 0.8239 0.8489 0.8484 0.8501 0.8319 0.8570 0.6851 0.8457 0.8429 0.8571 0.5521 0.4500 0.8570 0.8546 0.1670 0.8288 0.1546 0.8400 0.4103
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
6 7 1 6 6 6 1 6 8 6 6 6 6 6 6 17 16 8 8 6 6 6 6 6 6 17 8 6 6 1 6 7 1 6 6 8 8 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 14.00307 1.00783 12.00000 12.00000 12.00000 1.00783 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 34.96885 31.97207 15.99491 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 34.96885 15.99491 12.00000 12.00000 1.00783 12.00000 14.00307 1.00783 12.00000 12.00000 15.99491 15.99491 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783
8827.9347 65323.6079 67563.1767
0.99996 0.00000 -0.00849 -0.00000 1.00000 0.00000 0.00849 -0.00000 0.99996
1
0.00981 0.00133 0.00128
0.20444 0.02763 0.02671
12.03 16.10 18.59 33.91 42.06 43.18 45.82 61.55 65.05 101.22 101.29 111.88 119.59 173.61 175.66 186.28 213.58 237.21 237.57 243.52 256.27 264.08 268.98 283.00 321.59 321.65 344.53 377.55 378.14 385.84 386.43 439.12 455.09 490.65 494.64 522.31 539.28 572.73 572.85 617.41 619.64 653.93 667.03 679.99 682.15 688.62 698.42 704.08 711.07 711.64 740.53 771.09 776.37 818.72 841.15 870.98 881.23 896.93 897.32 973.57 984.16 1039.70 1075.00 1151.31 1160.71 1178.11 1204.64 1272.41 1273.02 1332.37 1340.30 1346.87 1357.21 1407.11 1407.98 1480.42 1480.48 1497.50 1500.81 1503.10 1503.70 1559.35 1559.37 1588.46 1589.00 1616.20 1616.41 1655.80 1655.87 1674.89 1675.62 1712.94 1730.86 1731.01 1745.58 1747.33 1753.39 1772.34 1799.89 1800.74 1807.00 1831.60 1837.01 1837.18 1872.90 1877.30 1892.94 1893.08 1974.16 1974.17 1999.93 2001.57 2008.39 2008.55 2026.20 2026.25 2067.76 2075.07 2091.80 2091.88 2101.68 2121.17 2121.37 2206.80 2207.00 2219.06 2226.96 2257.08 2257.28 2280.78 2280.79 2284.08 2284.10 2309.07 2309.09 2315.82 2315.90 2330.17 2330.17 2338.56 2338.59 2357.69 2357.70 2364.96 2365.01 2375.22 2375.33 2385.00 2386.47 2387.73 2387.74 2407.31 2408.62 2543.62 2550.26 2576.38 2576.74 4638.07 4638.11 4663.29 4663.29 4693.95 4693.95 4704.93 4704.93 4713.95 4713.96 4720.53 4720.56 4800.90 4800.90 4838.64 4838.64 4843.61 4843.61 4847.13 4847.13 4870.73 4870.73 4897.56 4897.68 4920.44 4920.59 4926.52 4926.70 5273.76 5273.80 5844.72 5844.80
0.581320
0.614682
0.615626
0.508978
-2725.128674
-2725.095312
-2725.094368
-2725.201016
3.576991D-04
MUNgauss
RevisionA2.0
retrievium
06-Jan-2021
DUDE C[NH+](C)C[C@@H](COc1ccc(cc1Cl)S(=O)(=O)c2ccc(c(c2)Cl)OC[C@H](C[NH+](C)C)O)O C06182951
RHF
6-31G(d)
(6D,10F)
C1
522.135814
|X|Y|Z|
55.775105 43.531600 184.958512
76.578428
13
|36.858105|
|12.759359|53.358707|
|9.294146|25.641555|0.500000|
|7.728041|17.355380|0.260253|36.858105|
|7.695042|17.294495|0.262895|7.616677|36.858105|
|5.009788|10.436798|0.210048|6.206542|12.479055|36.858105|
|4.452833|9.059392|0.175294|6.589784|8.807647|17.560816|0.500000|
|3.855022|6.776388|0.136685|4.204325|7.546780|12.511197|0.249677|36.858105|
|3.153078|5.433967|0.114387|3.615311|5.163660|8.254819|0.209218|13.602633|73.516695|
|2.613788|4.272570|0.088853|2.904721|3.899965|5.293790|0.141504|7.943179|25.133211|36.858105|
|2.462251|3.876728|0.079228|2.599266|3.568394|4.400887|0.114682|6.651808|14.054931|13.767006|36.858105|
|2.090375|3.213976|0.065672|2.199040|2.839378|3.348649|0.089828|4.490659|9.258067|7.936303|13.737015|36.858105|
|1.910919|2.946742|0.060706|2.059230|2.527614|3.007379|0.082898|3.788965|8.235841|6.885370|7.956666|13.799646|36.858105|
|1.977278|3.106474|0.064666|2.199284|2.633974|3.246027|0.091365|3.978688|9.401288|7.921535|6.861720|7.917999|13.703714|36.858105|
|2.279918|3.686024|0.077353|2.594965|3.178209|4.164596|0.117578|5.243284|14.505881|13.632571|7.923613|6.876689|7.972497|13.855630|36.858105|
|2.287610|3.761135|0.080438|2.737138|3.088452|4.101576|0.121392|4.488843|11.754225|7.011444|4.761184|4.229169|4.777464|7.070536|10.984766|448.794386|
|1.628488|2.458426|0.050458|1.736337|2.058059|2.355733|0.065369|2.817530|5.757290|4.197573|4.731630|6.968315|10.733875|6.943151|4.736796|28.192819|388.023441|
|1.549735|2.346412|0.048099|1.686511|1.938101|2.221363|0.062914|2.578376|5.297222|3.726171|3.891400|5.051888|7.365375|6.407766|4.428754|28.413380|94.531835|73.516695|
|1.599834|2.384822|0.048514|1.674735|2.007844|2.244462|0.061801|2.696417|5.264715|3.725100|4.483901|6.623072|7.394774|4.958368|3.853391|23.497552|94.531854|13.508714|73.516695|
|1.516747|2.269285|0.047112|1.592473|1.868427|2.119482|0.058029|2.482626|5.045158|3.521873|3.834776|5.066546|6.660591|5.343805|3.961917|25.286418|76.329548|13.146050|13.093820|36.858105|
|1.425190|2.132440|0.044473|1.510644|1.729050|1.961513|0.054161|2.238855|4.573572|3.093599|3.190137|3.907626|5.066522|4.717385|3.596349|24.619961|49.552346|11.774125|8.981062|13.799648|36.858105|
|1.336143|1.982478|0.041521|1.400842|1.590265|1.783777|0.048945|2.006569|4.037163|2.646708|2.715410|3.190137|3.834759|3.656514|2.992435|21.323572|33.647082|7.971272|6.917993|7.956657|13.737003|36.858105|
|1.323944|1.948669|0.040833|1.364302|1.564715|1.736862|0.047133|1.960896|3.880260|2.522009|2.646714|3.093606|3.521864|3.248502|2.747332|19.371808|29.849356|6.622327|6.624248|6.885360|7.936303|13.767020|36.858105|
|1.398947|2.055445|0.042932|1.426232|1.669365|1.847990|0.049725|2.124235|4.167815|2.747344|2.992456|3.596371|3.961919|3.444118|2.909187|19.737526|33.683822|6.850405|7.873252|7.972489|6.876693|7.923620|13.632569|36.858105|
|1.500475|2.221242|0.046162|1.540742|1.829511|2.044503|0.055133|2.401237|4.755491|3.248524|3.656551|4.717431|5.343824|4.269488|3.444129|22.214916|49.373392|8.814782|11.391391|13.703708|7.918008|6.861724|7.921534|13.855632|36.858105|
|1.355029|1.964744|0.041025|1.352089|1.589191|1.727014|0.046003|1.971643|3.764353|2.413111|2.656247|3.066868|3.149870|2.767252|2.458657|16.954303|24.973536|5.203573|6.292179|4.777461|4.229170|4.761186|7.011445|10.984762|7.070533|448.794386|
|1.239043|1.810010|0.038003|1.267320|1.439290|1.581383|0.042830|1.760358|3.439459|2.182646|2.270909|2.572639|2.837894|2.674946|2.344386|16.998299|23.029126|5.264666|5.297185|4.632655|5.207661|7.905899|14.137422|8.159552|5.288222|53.077667|73.516695|
|1.158255|1.689980|0.035488|1.192337|1.332097|1.460129|0.039811|1.603244|3.129520|1.960892|2.006570|2.238857|2.482619|2.401220|2.124223|15.827786|20.035745|4.793588|4.583754|3.788961|4.490657|6.651806|7.943177|5.243281|3.978686|36.035433|24.182456|36.858105|
|1.088409|1.575199|0.033066|1.109319|1.234987|1.339193|0.036394|1.460129|2.811342|1.736858|1.783778|1.961513|2.119476|2.044489|1.847979|13.863969|16.751866|3.990126|3.949072|3.007376|3.348647|4.400883|5.293782|4.164590|3.246025|32.926499|14.675181|12.511164|36.858105|
|1.070225|1.544016|0.032296|1.086288|1.213922|1.310201|0.035584|1.433217|2.741097|1.696778|1.762028|1.949807|2.089058|1.984778|1.790079|13.294728|16.734512|3.955272|4.026501|2.984323|3.233814|4.128562|5.094172|4.232810|3.289137|35.082551|13.389995|8.988316|17.560814|0.500000|
|1.016093|1.467836|0.030808|1.039836|1.142398|1.234984|0.033720|1.332094|2.558728|1.564709|1.590264|1.729050|1.868422|1.829498|1.669354|12.757542|14.635092|3.569481|3.445505|2.527614|2.839378|3.568393|3.899964|3.178210|2.633976|24.793417|9.179830|7.546772|12.479107|0.244657|36.858105|
|0.969150|1.391776|0.029222|0.984271|1.078413|1.157290|0.031510|1.241618|2.364092|1.431674|1.456516|1.566692|1.667228|1.631925|1.510117|11.587904|12.844027|3.114854|3.064693|2.164955|2.361291|2.848212|3.139034|2.708100|2.282309|22.183021|7.097435|4.978584|7.667880|0.184884|12.706151|53.358707|
|0.997536|1.431899|0.030139|1.009126|1.109104|1.190386|0.032296|1.277588|2.432168|1.470001|1.494750|1.601017|1.696029|1.661834|1.545566|11.856319|12.917342|3.104920|3.078343|2.185439|2.364194|2.852241|3.198724|2.784713|2.327980|23.246683|7.320852|4.920711|7.561811|0.175294|9.464230|25.641549|0.500000|
|0.919572|1.319122|0.027709|0.936935|1.016096|1.088411|0.029728|1.158257|2.202744|1.323944|1.336146|1.425194|1.516748|1.500471|1.398945|10.877826|11.580385|2.844144|2.755082|1.910925|2.090384|2.462264|2.613799|2.279925|1.977283|18.364451|5.605497|3.855049|5.009816|0.123689|7.695068|17.366882|0.258171|36.858105|
|0.936933|1.339701|0.028031|0.946346|1.039837|1.109318|0.030175|1.192335|2.253006|1.364296|1.400840|1.510639|1.592464|1.540728|1.426222|10.854177|12.347214|2.977275|2.998215|2.059216|2.199025|2.599246|2.904696|2.594944|2.199269|21.972961|6.427152|4.204278|6.206469|0.183045|7.616656|17.355415|0.260252|7.728042|36.858105|
|1.112788|1.606669|0.033864|1.125351|1.256514|1.359786|0.036726|1.479529|2.840202|1.741313|1.784548|1.936878|2.064247|2.000460|1.836307|13.823458|15.828751|3.720255|3.740117|2.807913|3.039931|3.860298|4.718899|3.952120|3.088369|33.350299|12.474274|7.895837|13.626549|0.258542|8.199099|9.875664|0.251884|4.850855|5.753436|73.516695|
|4.850734|9.875357|0.251872|5.753361|8.198985|13.626503|0.258542|7.895857|12.474487|4.718960|3.860329|3.039953|2.807938|3.088401|3.952172|33.350799|15.828873|3.740159|3.720297|2.064267|1.936890|1.784558|1.741326|1.836328|2.000485|13.823630|2.840222|1.479536|1.359792|0.036727|1.256516|1.606675|0.033864|1.112793|1.125354|2.473570|73.516695|
|17.653163|12.310881|0.221416|7.181312|5.601956|4.171296|0.106960|3.268797|4.966029|2.348425|2.200164|1.896962|1.757981|1.829379|2.093979|17.177180|10.764949|2.578377|2.633787|1.420717|1.345575|1.268127|1.255182|1.317784|1.403874|10.256393|2.098712|1.109205|1.045181|0.028500|0.980030|1.275345|0.026790|0.892283|0.904836|1.901654|7.576096|0.500000|
|17.653804|12.296688|0.223634|5.616308|7.100089|4.775211|0.112832|3.883617|5.597124|2.631226|2.516002|2.131851|1.930969|1.979721|2.273098|18.016687|11.696027|2.756060|2.884314|1.543337|1.443928|1.358795|1.355769|1.439798|1.540568|11.284363|2.259826|1.183325|1.114866|0.030475|1.037443|1.349641|0.028420|0.938551|0.959667|2.034757|8.457906|0.299603|0.500000|
|17.643291|12.311052|0.180544|6.982026|6.989512|4.552203|0.116531|3.652569|5.280246|2.507990|2.399556|2.051741|1.868443|1.916257|2.187418|17.410164|11.401962|2.717573|2.823421|1.481458|1.388205|1.297993|1.285586|1.361032|1.464527|10.587701|2.136652|1.124017|1.056879|0.028957|0.987188|1.281370|0.026855|0.893124|0.912972|1.913917|7.333760|0.299267|0.298864|0.500000|
|5.617912|12.278961|0.226763|17.683588|6.951413|6.985194|0.232590|4.538822|7.236233|3.199921|2.773705|2.334481|2.211574|2.407887|2.893235|25.280513|13.123196|3.208357|3.127219|1.684865|1.604267|1.479960|1.430855|1.489867|1.614817|11.227464|2.352859|1.246520|1.153301|0.031286|1.081115|1.387277|0.029008|0.970362|0.976609|2.075653|11.645742|0.146533|0.126158|0.142115|0.500000|
|7.222359|12.328253|0.222224|17.654171|5.576179|4.755959|0.136920|3.462659|5.479859|2.541425|2.290929|1.972690|1.865353|1.991647|2.317039|19.854672|11.341031|2.764462|2.733128|1.478862|1.412793|1.319788|1.287100|1.338708|1.434463|10.230949|2.138769|1.136998|1.062182|0.028859|0.999743|1.292312|0.027050|0.906877|0.912415|1.919268|8.528149|0.223636|0.146617|0.175680|0.300560|0.500000|
|6.958022|12.309234|0.181319|17.642803|6.953842|5.454181|0.165490|3.970054|5.995394|2.778869|2.536506|2.162470|2.015659|2.128671|2.478087|20.568794|12.180323|2.964233|2.963283|1.556722|1.471849|1.360980|1.325368|1.388755|1.505350|10.577144|2.186452|1.157395|1.077679|0.029411|1.010582|1.301922|0.027179|0.910259|0.922706|1.936561|8.305509|0.173686|0.142088|0.206907|0.298316|0.299277|0.500000|
|6.815735|12.323260|0.182724|7.105211|17.621272|8.726186|0.215698|6.533176|8.177641|3.657801|3.443778|2.783349|2.468674|2.540178|3.006714|23.124735|14.455518|3.419441|3.565489|1.821067|1.680656|1.539657|1.512316|1.615554|1.778304|12.340145|2.470047|1.287988|1.194820|0.032742|1.106793|1.421579|0.029746|0.984439|1.010583|2.150345|10.334334|0.140893|0.167579|0.202682|0.175814|0.144270|0.214008|0.500000|
|7.470939|12.465644|0.222221|5.615583|17.624065|8.855470|0.173766|7.118696|8.588565|3.779938|3.597008|2.860891|2.503879|2.559788|3.042275|23.102042|14.551832|3.378320|3.582114|1.877991|1.726523|1.597127|1.587470|1.706650|1.864741|13.195273|2.603068|1.347950|1.254747|0.034320|1.156253|1.490079|0.031358|1.028524|1.057874|2.280311|12.654061|0.149123|0.229793|0.184534|0.141819|0.126874|0.144840|0.300277|0.500000|
|3.625320|6.116384|0.117228|3.958516|6.778091|8.816589|0.216514|17.564025|16.470484|7.195305|6.843694|4.684506|3.844943|3.894419|4.884343|32.474820|20.547251|4.705044|5.026311|2.472817|2.209333|1.964348|1.916912|2.086964|2.383624|15.541229|3.049804|1.563199|1.424385|0.039055|1.300170|1.648171|0.034478|1.128996|1.168632|2.548527|10.118266|0.085207|0.100084|0.099671|0.116546|0.090358|0.109358|0.189836|0.174922|0.500000|
|3.856037|6.406612|0.132196|3.779838|6.907705|8.825100|0.174626|17.564421|16.515965|6.785334|6.462251|4.423482|3.631441|3.679243|4.619452|31.300430|19.503341|4.370741|4.733019|2.476738|2.215731|2.008823|1.994458|2.184668|2.454089|16.561026|3.197992|1.625939|1.489182|0.040668|1.351686|1.721832|0.036300|1.175908|1.217290|2.702469|12.610330|0.090350|0.113379|0.100226|0.108831|0.089053|0.098682|0.161195|0.214671|0.298732|0.500000|
|2.656519|4.131364|0.083378|2.700119|3.925826|4.632969|0.116055|7.353684|12.593096|8.899284|17.762028|8.957249|5.668733|4.949721|5.631129|31.484450|27.879253|5.820731|7.010809|3.298343|2.772826|2.422985|2.407795|2.737765|3.267681|20.248326|3.739316|1.861730|1.679659|0.046325|1.500841|1.888217|0.039608|1.273944|1.342544|3.004779|7.010956|0.064954|0.076378|0.072362|0.078445|0.065714|0.073715|0.106010|0.113521|0.222282|0.218060|0.500000|
|1.982281|2.988388|0.060641|2.038533|2.624868|2.977674|0.079431|3.889049|7.462559|5.649736|8.916660|17.762541|8.940725|5.641367|4.957784|27.423567|47.341552|8.315050|13.732006|4.947828|3.716549|3.090162|3.079382|3.693574|4.919294|25.987707|4.573163|2.219918|1.963711|0.054881|1.721920|2.131465|0.044389|1.417636|1.525064|3.438609|4.804986|0.049991|0.056473|0.054477|0.059286|0.051085|0.056150|0.072328|0.074456|0.115082|0.109543|0.216231|0.500000|
|1.820135|2.841238|0.059294|2.040615|2.353863|2.854780|0.081429|3.332730|7.604280|5.645766|4.950335|5.636538|8.874767|17.762569|8.981486|54.167842|46.938169|12.722634|8.065815|5.415841|5.254606|3.969679|3.359552|3.409148|4.110317|21.542787|4.902634|2.521986|2.116250|0.056641|1.908306|2.294340|0.047454|1.556044|1.579749|3.641448|4.917182|0.047264|0.050391|0.049010|0.062172|0.051888|0.054856|0.063217|0.063248|0.090516|0.085914|0.107542|0.124054|0.500000|
|1.417630|2.131458|0.044388|1.525065|1.721915|1.963704|0.054881|2.219910|4.573141|3.079366|3.090153|3.716539|4.947795|4.919231|3.693540|25.987443|47.341486|13.731726|8.315011|8.940734|17.762553|8.916660|5.649738|4.957787|5.641372|27.423577|7.462559|3.889048|2.977673|0.079431|2.624869|2.988392|0.060641|1.982290|2.038520|4.804960|3.438623|0.037258|0.039640|0.038403|0.045243|0.039621|0.041322|0.046631|0.047317|0.061034|0.060126|0.074127|0.096180|0.164410|0.500000|
|1.273940|1.888212|0.039608|1.342544|1.500839|1.679655|0.046325|1.861725|3.739299|2.407784|2.422981|2.772822|3.298326|3.267645|2.737741|20.248093|27.879214|7.010726|5.820699|5.668730|8.957243|17.762026|8.899290|5.631132|4.949723|31.484462|12.593101|7.353685|4.632966|0.116055|3.925825|4.131371|0.083378|2.656536|2.700099|7.010919|3.004790|0.033753|0.035879|0.034351|0.039447|0.035299|0.036195|0.040357|0.041704|0.050512|0.051522|0.060445|0.074127|0.100599|0.216231|0.500000|
|1.556050|2.294356|0.047455|1.579766|1.908325|2.116271|0.056641|2.522013|4.902684|3.359589|3.969740|5.254690|5.415882|4.110333|3.409171|21.542884|46.938068|8.065755|12.722390|8.874768|5.636542|4.950338|5.645767|8.981492|17.762572|54.167854|7.604280|3.332730|2.854779|0.081429|2.353865|2.841240|0.059294|1.820140|2.040602|4.917134|3.641501|0.040217|0.044567|0.042331|0.045744|0.040703|0.043032|0.051717|0.054437|0.070224|0.072403|0.100601|0.164414|0.105351|0.124055|0.107542|0.500000|
|1.175904|1.721828|0.036300|1.217290|1.351686|1.489180|0.040668|1.625935|3.197979|1.994450|2.008820|2.215727|2.476725|2.454065|2.184650|16.560845|19.503289|4.732976|4.370714|3.631432|4.423472|6.462231|6.785316|4.619445|3.679238|31.300406|16.515935|17.564412|8.825046|0.174625|6.907645|6.406635|0.132198|3.856076|3.779810|12.610315|2.702478|0.031353|0.033322|0.031594|0.035467|0.032298|0.032702|0.036165|0.037890|0.043757|0.045670|0.051522|0.060126|0.072402|0.109543|0.218059|0.085914|0.500000|
|1.128995|1.648173|0.034478|1.168635|1.300173|1.424387|0.039055|1.563201|3.049805|1.916912|1.964354|2.209341|2.472818|2.383614|2.086957|15.541139|20.547305|5.026278|4.705034|3.844957|4.684528|6.843746|7.195353|4.884361|3.894432|32.474885|16.470564|17.564037|8.816595|0.216512|6.778108|6.116380|0.117229|3.625332|3.958455|10.118265|2.548543|0.030027|0.031931|0.030538|0.033966|0.030929|0.031622|0.035090|0.036404|0.042623|0.043757|0.050513|0.061035|0.070223|0.115083|0.222284|0.090517|0.298732|0.500000|
|1.028519|1.490073|0.031357|1.057872|1.156251|1.254742|0.034320|1.347945|2.603054|1.587463|1.597125|1.726522|1.877986|1.864728|1.706637|13.195127|14.551858|3.582104|3.378317|2.503884|2.860901|3.597023|3.779948|3.042279|2.559792|23.102036|8.588581|7.118766|8.855515|0.173766|17.624064|12.465687|0.222221|7.471053|5.615590|12.654134|2.280311|0.027605|0.029125|0.027695|0.030633|0.028288|0.028487|0.031042|0.032427|0.036404|0.037890|0.041704|0.047317|0.054437|0.074457|0.113522|0.063248|0.214672|0.174925|0.500000|
|0.984435|1.421574|0.029746|1.010581|1.106792|1.194817|0.032742|1.287984|2.470035|1.512309|1.539656|1.680655|1.821060|1.778289|1.615540|12.340000|14.455505|3.565461|3.419433|2.468670|2.783340|3.443761|3.657790|3.006712|2.540178|23.124769|8.177606|6.533095|8.726190|0.215699|17.621267|12.323202|0.182724|6.815681|7.105210|10.334428|2.150346|0.026374|0.027855|0.026642|0.029187|0.026980|0.027361|0.029898|0.031042|0.035090|0.036165|0.040357|0.046631|0.051716|0.072328|0.106009|0.063217|0.161192|0.189834|0.300276|0.500000|
|0.893128|1.281377|0.026855|0.912978|0.987196|1.056886|0.028957|1.124024|2.136666|1.285594|1.298004|1.388217|1.481470|1.464536|1.361040|10.587742|11.402075|2.823438|2.717587|1.868464|2.051770|2.399596|2.508024|2.187438|1.916275|17.410247|5.280319|3.652648|4.552283|0.116531|6.989764|12.311049|0.180544|17.643294|6.981801|7.333966|1.913936|0.024074|0.025267|0.024147|0.026275|0.024541|0.024692|0.026643|0.027695|0.030539|0.031594|0.034352|0.038404|0.042331|0.054478|0.072363|0.049010|0.100229|0.099673|0.184547|0.202687|0.500000|
|0.892279|1.275341|0.026790|0.904834|0.980029|1.045178|0.028500|1.109202|2.098703|1.255177|1.268124|1.345573|1.420712|1.403865|1.317775|10.256302|10.764942|2.633776|2.578369|1.757980|1.896962|2.200164|2.348422|2.093974|1.829376|17.177121|4.966019|3.268798|4.171291|0.106959|5.601955|12.310853|0.221410|17.653166|7.181522|7.576157|1.901654|0.024082|0.025329|0.024074|0.025965|0.024373|0.024421|0.026374|0.027605|0.030027|0.031353|0.033753|0.037258|0.040217|0.049991|0.064954|0.047264|0.090350|0.085207|0.149123|0.140894|0.299267|0.500000|
|0.938552|1.349644|0.028420|0.959669|1.037447|1.114869|0.030475|1.183327|2.259827|1.355770|1.358798|1.443931|1.543337|1.540563|1.439794|11.284303|11.696031|2.884300|2.756054|1.930971|2.131853|2.516006|2.631234|2.273106|1.979727|18.016776|5.597149|3.883626|4.775222|0.112831|7.099922|12.296709|0.223641|17.653799|5.616326|8.458194|2.034770|0.025329|0.026586|0.025267|0.027666|0.025826|0.025838|0.027855|0.029125|0.031931|0.033322|0.035879|0.039640|0.044567|0.056473|0.076378|0.050391|0.113379|0.100083|0.229788|0.167571|0.298864|0.299602|0.500000|
|0.970360|1.387276|0.029008|0.976610|1.081117|1.153300|0.031286|1.246519|2.352854|1.430852|1.479960|1.604267|1.684861|1.614809|1.489860|11.227387|13.123199|3.127206|3.208347|2.211573|2.334483|2.773708|3.199916|2.893226|2.407883|25.280332|7.236206|4.538828|6.985217|0.232591|6.951558|12.278943|0.226756|5.617891|17.683595|11.645689|2.075657|0.025965|0.027666|0.026275|0.027972|0.026099|0.026462|0.029187|0.030633|0.033966|0.035467|0.039447|0.045243|0.045744|0.059286|0.078446|0.062172|0.108831|0.116547|0.141820|0.175821|0.142113|0.146533|0.126158|0.500000|
|0.906882|1.292320|0.027050|0.912421|0.999751|1.062190|0.028859|1.137006|2.138779|1.287105|1.319796|1.412801|1.478865|1.434462|1.338709|10.230935|11.341045|2.733114|2.764456|1.865357|1.972692|2.290933|2.541436|2.317051|1.991655|19.854840|5.479893|3.462668|4.755999|0.136919|5.576174|12.328276|0.222230|7.222160|17.654169|8.528497|1.919287|0.024373|0.025826|0.024541|0.026099|0.024492|0.024706|0.026980|0.028289|0.030929|0.032299|0.035299|0.039621|0.040702|0.051085|0.065714|0.051888|0.089053|0.090358|0.126874|0.144268|0.175665|0.223637|0.146617|0.300560|0.500000|
|0.910250|1.301910|0.027179|0.922698|1.010573|1.077668|0.029411|1.157381|2.186421|1.325347|1.360959|1.471824|1.556690|1.505316|1.388728|10.576933|12.180044|2.963201|2.964156|2.015605|2.162410|2.536427|2.778774|2.478009|2.128612|20.568166|5.995156|3.969879|5.453914|0.165477|6.953638|12.309260|0.181319|6.958238|17.642798|8.305390|1.936548|0.024421|0.025838|0.024691|0.026462|0.024706|0.025044|0.027361|0.028487|0.031622|0.032701|0.036194|0.041321|0.043031|0.056149|0.073713|0.054854|0.098679|0.109352|0.144839|0.214000|0.206907|0.173700|0.142089|0.298317|0.299277|0.500000|
|1.166916|1.686036|0.035559|1.175176|1.324633|1.435494|0.038602|1.572718|3.020099|1.860613|1.920429|2.092174|2.218075|2.129763|1.952084|14.521892|16.938343|3.909461|4.013160|3.053181|3.238232|4.112091|5.337463|4.593845|3.463293|40.681013|14.530710|7.464445|9.804582|0.225636|5.992614|7.314481|0.177277|3.909918|4.698071|35.572593|2.610624|0.031070|0.033436|0.031332|0.033850|0.031240|0.031575|0.035359|0.037695|0.042262|0.045120|0.050547|0.058221|0.060041|0.078403|0.111974|0.086094|0.182818|0.149178|0.150432|0.130548|0.095195|0.098484|0.107178|0.152944|0.112921|0.109767|0.500000|
|3.909843|7.314341|0.177271|4.698060|5.992550|9.804513|0.225637|7.464387|14.530899|5.337524|4.112109|3.238250|3.053207|3.463334|4.593918|40.681963|16.938476|4.013213|3.909503|2.218094|2.092186|1.920437|1.860623|1.952100|2.129784|14.522015|3.020112|1.572722|1.435495|0.038602|1.324631|1.686038|0.035559|1.166919|1.175175|2.610615|35.572582|0.098483|0.107175|0.095193|0.152947|0.112918|0.109770|0.130547|0.150431|0.149178|0.182815|0.111974|0.078403|0.086095|0.058221|0.050547|0.060042|0.045121|0.042262|0.037695|0.035359|0.031332|0.031070|0.033436|0.033850|0.031241|0.031575|0.043072|0.500000|
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