Version2.1
2020-12-14T23:37:41Z
10.1021/jm300687e
Gaussian16
RevisionB.01
PWARBURT
20-Nov-2020
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
DUDE C[NH+](Cc1ccccc1)C[C@H](Cn2c3ccccc3nc2Cc4cccc5c4cccc5)O C27696775
RHF
6-31G(d)
(6D,7F)
C[NH+](Cc1ccccc1)C[C@H](Cn2c3ccccc3nc2Cc4cccc5c4cccc5)O
C01[X(C29H30N3O1)]
183
C1
555
O[C@@H](Cn1c(Cc2cccc3c2cccc3)nc2c1cccc2)C[NH+](Cc1ccccc1)C
O[C@@H](Cn1c(Cc2cccc3c2cccc3)nc2c1cccc2)C[NH+](Cc1ccccc1)C
C[NH+](C[C@@H](O)Cn1c(Cc2cccc3ccccc23)nc4ccccc14)Cc5ccccc5
InChIKey=FMTUQUPDIAVFNN-RUZDIDTESA-O
InChI=1S/C29H29N3O/c1-31(19-22-10-3-2-4-11-22)20-25(33)21-32-28-17-8-7-16-27(28)30-29(32)18-24-14-9-13-23-12-5-6-15-26(23)24/h2-17,25,33H,18-21H2,1H3/p+1/t25-/m1/s1
InChI=1/C29H29N3O/c1-31(19-22-10-3-2-4-11-22)20-25(33)21-32-28-17-8-7-16-27(28)30-29(32)18-24-14-9-13-23-12-5-6-15-26(23)24/h2-17,25,33H,18-21H2,1H3/p+1/t25-/m1/s1/fC29H30N3O/h31H/q+1
C[NH+](Cc1ccccc1)C[C@H](Cn2c3ccccc3nc2Cc4cccc5c4cccc5)O
C01[X(C29H30N3O1)]
183
C01
555
O[C@@H](Cn1c(Cc2cccc3c2cccc3)nc2c1cccc2)C[NH+](Cc1ccccc1)C
O[C@@H](CN1C(=[N][C]2[C]1[CH][CH][CH][CH]2)C[C]1=[CH][CH]=[CH][C]2[C]1[CH]=[CH][CH]=[CH]2)C[NH](C[C]1[CH][CH][CH][CH][CH]1)C
C[NH](C[C]1[CH][CH][CH][CH][CH]1)C[C@@H](O)CN2[C]3[CH][CH][CH][CH][C]3N=C2CC4=CC=C[C]5C=CC=C[C]45
InChIKey=QZWYWQHJTRWWLU-RUZDIDTESA-N
InChI=1S/C29H30N3O/c1-31(19-22-10-3-2-4-11-22)20-25(33)21-32-28-17-8-7-16-27(28)30-29(32)18-24-14-9-13-23-12-5-6-15-26(23)24/h2-17,25,31,33H,18-21H2,1H3/t25-/m1/s1
InChI=1/C29H30N3O/c1-31(19-22-10-3-2-4-11-22)20-25(33)21-32-28-17-8-7-16-27(28)30-29(32)18-24-14-9-13-23-12-5-6-15-26(23)24/h2-17,25,31,33H,18-21H2,1H3/t25-/m1/s1
3189.9094459129
-1353.6872704
1-A
19181.2314
116
439
555
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
-20.71306 -15.84256 -15.71210 -15.62541 -11.43949 -11.43871 -11.43666 -11.42841 -11.39871 -11.39230 -11.37438 -11.36062 -11.35980 -11.35098 -11.34980 -11.34887 -11.34781 -11.33606 -11.33392 -11.32714 -11.32508 -11.32374 -11.32289 -11.31981 -11.31839 -11.31802 -11.30940 -11.30797 -11.30704 -11.30617 -11.30535 -11.30504 -11.29966 -1.53044 -1.47870 -1.44201 -1.29318 -1.28502 -1.26407 -1.22442 -1.20765 -1.19710 -1.18188 -1.15950 -1.14008 -1.13368 -1.10660 -1.10074 -1.08985 -1.08209 -1.07151 -1.05296 -1.02765 -0.99240 -0.95362 -0.93687 -0.93164 -0.92170 -0.91287 -0.90458 -0.89883 -0.88254 -0.86784 -0.85251 -0.84434 -0.83398 -0.80761 -0.79368 -0.78956 -0.78750 -0.77544 -0.76754 -0.76162 -0.76067 -0.75368 -0.73732 -0.72247 -0.72006 -0.71590 -0.71067 -0.70925 -0.70527 -0.70368 -0.69984 -0.69630 -0.69332 -0.68639 -0.67931 -0.66701 -0.66528 -0.65881 -0.65325 -0.64857 -0.64359 -0.63182 -0.62190 -0.61512 -0.61303 -0.60535 -0.60334 -0.59632 -0.59193 -0.58477 -0.56523 -0.55708 -0.54123 -0.52772 -0.50983 -0.50181 -0.45840 -0.45815 -0.45563 -0.39977 -0.39143 -0.38089 -0.36936
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
0.00359 0.01396 0.02012 0.03989 0.04756 0.06118 0.08522 0.09277 0.09914 0.10788 0.11305 0.12028 0.12842 0.13788 0.14352 0.14653 0.15654 0.16100 0.16639 0.17250 0.17627 0.18514 0.18765 0.18992 0.19496 0.19805 0.20067 0.20978 0.21605 0.21665 0.22274 0.22614 0.22884 0.23695 0.24000 0.24215 0.24936 0.25206 0.25537 0.26553 0.26817 0.27181 0.27844 0.29007 0.29416 0.30502 0.31242 0.31764 0.32715 0.33705 0.34308 0.34872 0.35301 0.36665 0.37969 0.38118 0.38260 0.39876 0.40146 0.40376 0.41111 0.41434 0.42342 0.42729 0.43784 0.44049 0.45992 0.46903 0.47601 0.50123 0.52639 0.53123 0.54884 0.57462 0.58171 0.58549 0.59551 0.60638 0.61803 0.62363 0.63449 0.64407 0.64592 0.64735 0.65510 0.65970 0.66239 0.66491 0.66810 0.67264 0.67543 0.67963 0.68478 0.68623 0.69612 0.70352 0.70557 0.70899 0.71196 0.71721 0.72044 0.72147 0.72583 0.72838 0.73183 0.74128 0.74350 0.74766 0.75380 0.75654 0.75988 0.76242 0.76483 0.76649 0.77019 0.77516 0.77654 0.78248 0.78877 0.79246 0.79674 0.80065 0.80360 0.81026 0.81485 0.82232 0.83414 0.83601 0.85016 0.85929 0.86633 0.87250 0.87426 0.88229 0.89706 0.90463 0.91121 0.91743 0.92684 0.93797 0.94951 0.95935 0.96724 0.97178 0.97597 0.97846 0.98538 0.99283 0.99343 1.00503 1.00738 1.00860 1.01114 1.02177 1.02725 1.03129 1.03246 1.03710 1.03958 1.04491 1.04540 1.04637 1.05257 1.05589 1.06190 1.06577 1.07101 1.07788 1.08321 1.08526 1.08987 1.09416 1.09790 1.10301 1.10756 1.11074 1.11559 1.11874 1.12392 1.12963 1.13589 1.13838 1.14545 1.15302 1.15904 1.16396 1.16950 1.17247 1.18423 1.18774 1.19463 1.20288 1.22313 1.22773 1.23397 1.23696 1.24085 1.24755 1.26733 1.28375 1.29277 1.29791 1.30331 1.31454 1.32038 1.32490 1.33150 1.34830 1.37152 1.37390 1.37810 1.39460 1.39728 1.40919 1.41466 1.42514 1.43843 1.44051 1.44296 1.46571 1.48382 1.49013 1.49604 1.51235 1.51631 1.52771 1.55671 1.57140 1.57669 1.58001 1.59118 1.59611 1.60276 1.61520 1.62664 1.63467 1.63706 1.64301 1.64548 1.65154 1.65582 1.66445 1.66629 1.67138 1.67731 1.68441 1.68829 1.69601 1.70060 1.70202 1.70569 1.71135 1.71348 1.73577 1.74560 1.76191 1.81062 1.82014 1.84745 1.86016 1.88184 1.88407 1.93535 1.95119 1.95544 1.95930 1.98059 1.98590 1.98982 2.00612 2.01121 2.01265 2.02489 2.04090 2.04606 2.05640 2.05840 2.06527 2.07785 2.08150 2.09029 2.09628 2.10990 2.11229 2.12078 2.12252 2.14005 2.14604 2.15597 2.16226 2.17008 2.17737 2.18143 2.19153 2.19496 2.19882 2.20995 2.22188 2.22484 2.23123 2.23874 2.24458 2.25835 2.26837 2.27095 2.27598 2.28146 2.28463 2.29152 2.30869 2.32135 2.33075 2.34011 2.34748 2.35895 2.36442 2.39093 2.39204 2.39782 2.40787 2.41674 2.42281 2.43368 2.43574 2.44187 2.44512 2.46152 2.46448 2.47329 2.49200 2.49297 2.50493 2.51094 2.52058 2.52229 2.52562 2.53113 2.53898 2.54360 2.55486 2.56369 2.57890 2.58211 2.59241 2.59532 2.60300 2.62613 2.64313 2.66061 2.66944 2.68335 2.71040 2.72234 2.73361 2.74076 2.76487 2.77857 2.79143 2.80706 2.81251 2.81437 2.83606 2.85414 2.88334 2.89199 2.89606 2.89975 2.90322 2.91473 2.91971 2.92547 2.93880 2.95424 2.95876 2.96795 2.97101 2.97769 2.98061 2.99676 3.00020 3.00284 3.01317 3.03091 3.03890 3.05992 3.06836 3.08658 3.09393 3.13191 3.14410 3.15501 3.17978 3.18007 3.18563 3.23557 3.26150 3.26537 3.31823 3.36994 3.43109 3.51907 3.56634 3.69183 3.70308 3.80879 3.81372 4.15442 4.27955 4.41274 4.42802 4.42937 4.45123 4.45436 4.45653 4.46535 4.46821 4.49120 4.49143 4.54175 4.54831 4.56038 4.59071 4.63290 4.63524 4.64516 4.66642 4.69656 4.70843 4.72293 4.73680 4.76027 4.79935 4.83849 4.89825 4.92148 4.95729 5.02034 5.15949 5.18767
10.14840
-14.0416 -3.2817 1.0222
14.4562
|XX|YY|ZZ|XY|XZ|YZ|
-102.5604 -164.5262 -184.8828 4.5068 12.7063 3.0818
|XX|YY|ZZ|XY|XZ|YZ|
48.0961 -13.8697 -34.2264 4.5068 12.7063 3.0818
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
-523.3704 31.6930 -3.8691 -8.5451 -25.3227 29.9797 -13.4637 -10.5808 39.6111 -50.1160
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
-13508.0743 -6055.5239 -1325.9352 -54.6196 608.3065 227.6480 -5.0036 70.4317 2.2643 -3811.9643 -3276.0477 -1336.1720 6.2902 129.0361 -77.8538
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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
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
8.2426 16.3894 19.4397 31.3154 37.0394 41.3772 55.6137 61.0575 75.8718 89.2816 104.0191 121.2399 143.5254 147.1131 176.4640 198.5582 237.5624 245.8763 249.3194 275.0838 291.3363 297.7561 308.5438 342.4292 348.3213 371.7781 378.2762 429.7299 445.5147 453.7221 463.4220 467.2279 481.0300 486.7946 511.4932 521.2268 528.1714 537.5283 547.9046 560.0009 585.9662 610.6594 622.2239 633.5463 654.1911 658.4072 677.7806 679.5838 697.7424 721.2557 775.5365 776.5408 809.5437 829.4672 833.6001 837.5076 840.6109 854.4835 857.1333 876.8943 895.7606 901.7810 907.8589 919.0474 953.1696 959.5265 964.6752 967.2122 973.8342 984.8620 1013.4194 1018.5473 1019.2462 1042.8514 1050.2283 1055.7469 1068.2487 1081.8109 1090.5891 1101.9145 1111.5835 1112.8382 1114.1720 1116.0822 1117.6494 1128.8693 1139.3650 1143.6528 1148.2587 1150.3204 1164.1887 1189.6101 1203.8629 1208.6254 1217.4734 1225.3065 1241.7341 1249.9195 1261.9751 1275.5073 1277.5445 1284.0092 1291.2550 1306.0528 1310.6396 1324.4773 1330.1955 1350.4148 1351.5619 1367.3266 1369.0646 1390.1784 1396.4151 1398.5957 1411.5496 1431.0769 1450.9309 1452.8639 1465.2875 1476.1483 1491.9811 1499.9028 1503.0281 1506.5568 1540.9298 1547.1115 1550.7130 1562.4269 1579.4683 1598.7798 1605.8952 1608.6424 1614.5949 1624.3138 1624.6752 1627.5695 1628.0167 1632.1653 1638.7931 1642.5151 1648.0113 1650.3698 1662.3421 1671.7880 1684.6209 1750.0666 1785.9766 1786.3317 1786.8023 1802.9952 1806.1733 1816.8879 1834.6691 3214.1282 3238.1848 3266.5792 3271.1002 3272.9028 3280.6487 3282.1224 3330.4572 3338.0613 3338.5766 3342.3170 3344.8009 3360.0732 3361.5763 3365.2986 3365.8275 3371.5190 3377.1413 3378.5725 3382.4769 3382.9623 3389.7667 3390.6114 3392.8572 3394.3790 3403.2633 3405.2716 3409.4904 3672.2835 4067.3624
5.8928 4.2487 4.3608 4.7026 5.5431 4.9895 3.8322 4.5031 4.8515 3.2640 3.3859 4.6838 4.0154 4.4420 5.2192 4.2280 1.4381 5.0051 3.5525 3.9767 3.1645 3.2386 3.7097 2.8957 4.0248 2.5194 3.2557 1.0724 3.8383 2.8655 2.7275 3.2041 2.6154 2.9555 2.2351 3.3103 4.5429 3.2770 6.2998 4.4208 5.6438 3.9927 4.0119 4.0732 3.7763 4.2971 5.9063 5.5900 3.9182 4.9782 2.6367 3.4421 3.8367 3.4319 1.4428 1.9630 1.7320 2.2942 4.7283 2.6145 3.7251 1.6355 2.7759 2.4303 3.6013 1.2816 1.4811 2.8191 3.4867 1.5794 2.8361 1.7778 2.2841 1.7637 1.8936 1.4115 1.3551 4.1003 6.0111 1.3229 1.3739 2.0560 1.3463 1.3591 1.8284 2.3016 1.3779 2.3218 1.4418 2.5800 3.2750 1.7058 1.9831 2.2973 2.1702 1.9258 1.5493 1.7710 2.1363 1.8629 1.5087 1.5928 1.2265 1.1534 1.2991 2.6748 1.4011 2.0322 1.6708 1.7349 1.5363 1.9502 1.9575 1.8504 1.3467 1.7554 1.2278 2.0134 1.3402 6.0852 1.2643 1.5676 1.7214 1.9037 3.0548 1.3107 1.8490 1.3397 1.2361 1.2404 1.8552 1.3901 1.3230 1.3352 1.6847 1.9355 1.1354 2.5044 1.0865 1.1014 2.6032 1.0973 1.0697 2.1701 3.0200 8.8633 6.6856 5.1435 6.7507 4.7720 5.1199 6.5427 5.5370 1.0703 1.0851 1.0649 1.0582 1.0414 1.0595 1.0947 1.1107 1.1022 1.0943 1.0933 1.1016 1.0912 1.0894 1.0890 1.0878 1.1067 1.0922 1.0919 1.0979 1.0908 1.1090 1.0952 1.0964 1.0951 1.0974 1.0989 1.0956 1.0779 1.0672
0.0002 0.0007 0.0010 0.0027 0.0045 0.0050 0.0070 0.0099 0.0165 0.0153 0.0216 0.0406 0.0487 0.0566 0.0958 0.0982 0.0478 0.1783 0.1301 0.1773 0.1583 0.1692 0.2081 0.2001 0.2877 0.2052 0.2745 0.1167 0.4489 0.3476 0.3451 0.4121 0.3566 0.4126 0.3445 0.5299 0.7467 0.5579 1.1143 0.8168 1.1417 0.8772 0.9152 0.9633 0.9522 1.0975 1.5986 1.5211 1.1239 1.5258 0.9343 1.2229 1.4814 1.3912 0.5907 0.8112 0.7211 0.9869 2.0467 1.1845 1.7610 0.7836 1.3480 1.2094 1.9277 0.6952 0.8121 1.5538 1.9482 0.9026 1.7161 1.0867 1.3981 1.1301 1.2305 0.9270 0.9111 2.8273 4.2124 0.9464 1.0002 1.5002 0.9847 0.9975 1.3456 1.7281 1.0539 1.7892 1.1201 2.0115 2.6152 1.4223 1.6934 1.9772 1.8953 1.7035 1.4075 1.6302 2.0046 1.7856 1.4508 1.5472 1.2049 1.1592 1.3148 2.7646 1.4606 2.1835 1.7982 1.9111 1.6966 2.2206 2.2489 2.1325 1.5809 2.1182 1.5229 2.5040 1.6954 7.8124 1.6582 2.0778 2.2912 2.5457 4.2737 1.8485 2.6197 1.9268 1.8169 1.8680 2.8188 2.1194 2.0321 2.0756 2.6200 3.0208 1.7730 3.9308 1.7193 1.7507 4.1656 1.7609 1.7417 3.5734 5.0496 15.9940 12.5644 9.6702 12.6985 9.1398 9.8408 12.7252 10.9810 6.5143 6.7040 6.6946 6.6710 6.5727 6.7185 6.9480 7.2583 7.2360 7.1864 7.1962 7.2611 7.2587 7.2531 7.2667 7.2609 7.4118 7.3391 7.3433 7.4007 7.3552 7.5077 7.4182 7.4365 7.4340 7.4886 7.5079 7.5036 8.5649 10.4021
0.8649 0.3710 1.3262 2.2818 0.1253 0.9271 1.0861 0.6181 1.4214 1.2723 0.9306 1.3195 0.5101 4.2375 4.9074 1.9401 1.3714 0.1992 2.7394 1.0934 4.5443 2.7780 4.4968 5.1300 0.2209 4.6280 2.2001 174.0535 0.7006 0.2523 4.6279 5.8112 8.6524 2.5907 12.9537 1.6461 5.2652 14.3456 4.0647 6.5289 0.2710 0.7689 3.5982 3.0778 5.3459 9.3876 0.4295 1.9461 2.2915 1.8754 25.9721 4.2124 3.2947 2.1328 0.4387 44.4520 59.3462 28.4573 3.0485 33.5667 4.7321 107.3799 16.0587 4.2689 6.8441 0.8352 5.9990 19.6375 0.7872 0.1730 79.1432 11.5439 14.9723 9.4883 1.0334 1.9864 1.7473 2.3524 4.2710 2.0051 0.1023 7.3844 2.4951 3.6333 35.4909 0.6401 0.3647 1.2642 1.3781 10.7396 1.7289 3.2631 23.3337 0.5510 8.7667 2.0767 12.3660 5.0673 18.2192 12.9320 4.8759 1.5028 0.5105 0.4802 2.4551 6.7533 28.5935 13.4471 0.4818 3.5980 14.9249 10.6918 26.1942 42.4471 37.6819 5.6160 6.7041 20.3440 43.0569 20.7311 1.4768 49.6166 2.6748 42.4256 127.7202 33.7738 45.8176 9.2770 142.4995 2.9559 4.1412 18.8866 9.8369 6.6504 14.0942 3.6625 11.0965 76.3950 15.7341 21.7590 3.9722 1.7861 38.8068 7.1700 13.1109 102.4815 0.2558 2.6535 1.1120 9.9468 2.0958 20.6699 0.2499 18.1469 17.7740 6.9663 2.8476 14.0211 10.1339 2.5342 0.0545 9.4541 18.0507 11.0619 7.9748 8.1733 8.2065 5.1376 1.9257 2.7035 5.5971 12.2455 35.4487 1.0411 1.3444 19.0743 22.4588 10.7392 12.1232 7.8102 6.4359 69.7994 151.6489
0.8643 4.2515 2.7451 1.5547 8.1624 7.8723 5.8330 5.0944 1.0074 1.8022 2.1899 2.7618 1.7386 5.7275 3.8138 0.6131 0.5691 2.0419 2.9976 3.0090 1.2332 1.8450 2.0143 1.3071 1.0265 0.0827 0.3121 5.1414 1.3511 0.0641 1.2685 4.1255 1.8899 0.6779 0.9582 0.3397 3.2184 1.8176 11.1168 4.3798 4.3407 2.1502 1.5773 2.0450 0.1232 1.2776 7.4579 3.6716 1.8660 5.1084 1.9704 6.8622 14.7031 3.2060 3.6130 1.0568 5.4259 1.0238 1.0417 8.2895 3.9177 2.2280 4.7836 3.8141 1.2538 2.5239 1.6282 4.4074 4.8215 0.9819 5.9534 6.4252 2.7477 6.6080 1.9021 1.4897 0.3836 4.4372 26.1221 0.9729 0.0835 17.9017 0.8783 1.7578 9.6257 12.9704 1.8798 4.6160 0.6336 6.5013 8.4965 0.1885 5.6011 6.8826 3.0758 3.9000 7.6366 25.7640 17.1901 12.8713 5.7170 7.4963 7.3897 3.5414 6.6277 15.4691 32.1445 8.4644 2.0450 6.4307 3.8386 22.0605 25.1912 26.7739 12.1412 34.3779 7.9533 9.9842 5.7447 198.0636 0.9544 5.3733 4.8672 43.7752 7.8000 13.8601 5.3914 9.6563 7.8883 1.8033 30.4109 2.9931 1.5921 10.1146 5.9948 9.8992 4.0601 16.4459 5.8852 5.4576 4.4345 39.1297 1.3891 0.5673 4.0445 146.7774 107.4600 7.2289 27.8070 1.6979 45.0184 7.9700 0.8281 78.3789 40.9356 18.9675 16.9588 30.6942 150.9080 70.6789 6.1920 45.2006 31.7625 55.7489 104.0812 47.5837 33.0511 76.3298 40.4722 53.7295 112.3964 86.0997 182.0541 80.2747 40.7792 129.4702 206.5099 62.8965 234.6263 251.8076 116.4587 13.6258 67.1045
0.7492 0.7470 0.7400 0.7500 0.7073 0.7481 0.7498 0.7159 0.7482 0.6669 0.7419 0.7491 0.5531 0.7056 0.7305 0.7313 0.7385 0.3088 0.1535 0.7379 0.5502 0.6481 0.5704 0.6364 0.7357 0.2940 0.2631 0.5898 0.3086 0.3352 0.0621 0.6165 0.5651 0.3206 0.3631 0.7441 0.6971 0.7403 0.1743 0.7132 0.4156 0.5351 0.7436 0.5353 0.6643 0.6574 0.6720 0.6376 0.2288 0.1292 0.1832 0.2584 0.1103 0.3539 0.7403 0.6817 0.1413 0.7097 0.4834 0.2245 0.5773 0.0513 0.1877 0.2551 0.6115 0.6626 0.4334 0.1830 0.1648 0.3802 0.5506 0.6175 0.6078 0.1454 0.7324 0.6116 0.7489 0.2595 0.0955 0.6282 0.7317 0.1067 0.6191 0.4505 0.7500 0.1336 0.5394 0.0706 0.7134 0.6281 0.3481 0.6858 0.1539 0.1415 0.6230 0.5446 0.6987 0.2942 0.5715 0.2458 0.7445 0.1259 0.6723 0.5931 0.1331 0.1595 0.1815 0.3228 0.4755 0.1538 0.7500 0.6889 0.3216 0.0779 0.6807 0.2904 0.4770 0.0956 0.3423 0.1772 0.5595 0.7499 0.6047 0.1097 0.5035 0.4958 0.2951 0.6350 0.5688 0.7044 0.4463 0.6327 0.7424 0.7484 0.7067 0.4270 0.5642 0.3987 0.7500 0.5286 0.3187 0.5868 0.6356 0.6724 0.2767 0.2768 0.4797 0.7450 0.7483 0.7267 0.5650 0.7498 0.5605 0.0704 0.2034 0.0424 0.1060 0.1052 0.0172 0.3573 0.7436 0.6055 0.4616 0.2629 0.5037 0.4729 0.4414 0.7494 0.7254 0.5335 0.7412 0.7370 0.1900 0.6479 0.7302 0.3239 0.1880 0.7440 0.1517 0.1151 0.1111 0.1024 0.2567
0.8566 0.8552 0.8506 0.8571 0.8286 0.8559 0.8570 0.8344 0.8559 0.8002 0.8518 0.8566 0.7122 0.8274 0.8443 0.8448 0.8496 0.4719 0.2661 0.8492 0.7098 0.7865 0.7264 0.7778 0.8477 0.4544 0.4166 0.7420 0.4716 0.5021 0.1169 0.7627 0.7222 0.4855 0.5327 0.8532 0.8215 0.8508 0.2968 0.8326 0.5872 0.6972 0.8529 0.6974 0.7983 0.7933 0.8038 0.7787 0.3724 0.2288 0.3097 0.4106 0.1987 0.5227 0.8508 0.8107 0.2476 0.8302 0.6517 0.3666 0.7320 0.0975 0.3160 0.4065 0.7589 0.7971 0.6047 0.3094 0.2829 0.5509 0.7102 0.7635 0.7560 0.2539 0.8455 0.7590 0.8564 0.4120 0.1744 0.7717 0.8450 0.1928 0.7648 0.6212 0.8571 0.2358 0.7008 0.1319 0.8328 0.7716 0.5164 0.8136 0.2667 0.2479 0.7677 0.7051 0.8226 0.4546 0.7274 0.3946 0.8535 0.2236 0.8041 0.7446 0.2349 0.2751 0.3072 0.4881 0.6445 0.2665 0.8571 0.8158 0.4867 0.1446 0.8100 0.4501 0.6459 0.1745 0.5101 0.3011 0.7176 0.8570 0.7537 0.1977 0.6698 0.6630 0.4558 0.7768 0.7252 0.8266 0.6172 0.7750 0.8521 0.8561 0.8282 0.5985 0.7214 0.5701 0.8571 0.6917 0.4834 0.7396 0.7772 0.8041 0.4335 0.4336 0.6484 0.8539 0.8561 0.8417 0.7220 0.8570 0.7183 0.1315 0.3380 0.0813 0.1916 0.1904 0.0337 0.5265 0.8530 0.7543 0.6316 0.4163 0.6699 0.6421 0.6124 0.8568 0.8408 0.6958 0.8513 0.8486 0.3193 0.7863 0.8440 0.4893 0.3165 0.8532 0.2634 0.2065 0.1999 0.1858 0.4085
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 7 1 6 6 6 6 6 6 6 6 6 1 6 7 6 6 6 6 6 6 7 6 6 6 6 6 6 6 6 6 6 6 6 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 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 12.00000 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 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
10384.1421 25932.6635 33383.9689
0.99999 0.00220 0.00296 -0.00221 0.99999 0.00464 -0.00295 -0.00465 0.99998
1
0.00834 0.00334 0.00259
0.17380 0.06959 0.05406
11.86 23.58 27.97 45.06 53.29 59.53 80.02 87.85 109.16 128.46 149.66 174.44 206.50 211.66 253.89 285.68 341.80 353.76 358.72 395.78 419.17 428.40 443.93 492.68 501.16 534.91 544.26 618.29 641.00 652.80 666.76 672.24 692.09 700.39 735.92 749.93 759.92 773.38 788.31 805.72 843.07 878.60 895.24 911.53 941.24 947.30 975.18 977.77 1003.90 1037.73 1115.82 1117.27 1164.75 1193.42 1199.36 1204.99 1209.45 1229.41 1233.22 1261.66 1288.80 1297.46 1306.21 1322.30 1371.40 1380.54 1387.95 1391.60 1401.13 1417.00 1458.08 1465.46 1466.47 1500.43 1511.04 1518.98 1536.97 1556.48 1569.11 1585.41 1599.32 1601.13 1603.04 1605.79 1608.05 1624.19 1639.29 1645.46 1652.09 1655.05 1675.01 1711.58 1732.09 1738.94 1751.67 1762.94 1786.58 1798.36 1815.70 1835.17 1838.10 1847.40 1857.83 1879.12 1885.72 1905.63 1913.85 1942.95 1944.60 1967.28 1969.78 2000.16 2009.13 2012.27 2030.91 2059.00 2087.57 2090.35 2108.22 2123.85 2146.63 2158.03 2162.52 2167.60 2217.05 2225.95 2231.13 2247.98 2272.50 2300.29 2310.53 2314.48 2323.04 2337.03 2337.55 2341.71 2342.35 2348.32 2357.86 2363.21 2371.12 2374.51 2391.74 2405.33 2423.79 2517.96 2569.62 2570.13 2570.81 2594.11 2598.68 2614.10 2639.68 4624.41 4659.03 4699.88 4706.38 4708.98 4720.12 4722.24 4791.79 4802.73 4803.47 4808.85 4812.42 4834.40 4836.56 4841.91 4842.68 4850.86 4858.95 4861.01 4866.63 4867.33 4877.12 4878.33 4881.56 4883.75 4896.54 4899.43 4905.50 5283.60 5852.03
0.575401
0.601655
0.602599
0.513896
-1353.111869
-1353.085616
-1353.084672
-1353.173374
2.975080D-04
MUNgauss
RevisionA2.0
retrievium
14-Dec-2020
DUDE C[NH+](Cc1ccccc1)C[C@H](Cn2c3ccccc3nc2Cc4cccc5c4cccc5)O C27696775
RHF
6-31G(d)
(6D,10F)
C1
436.238888
|X|Y|Z|
115.042078 70.406096 31.454572
63.394306
31
|36.858105|
|12.777866|53.358707|
|9.400592|25.651765|0.500000|
|7.627368|17.121431|0.256788|36.858105|
|6.240210|10.329947|0.200944|12.647530|36.858105|
|5.423888|7.444179|0.140366|7.566053|13.716980|36.858105|
|4.139165|5.555427|0.111228|5.024266|7.916646|13.744082|36.858105|
|3.665019|5.122913|0.108503|4.446572|6.857363|7.939716|13.757340|36.858105|
|3.882634|5.821001|0.130051|5.035407|7.913394|6.870504|7.931928|13.730553|36.858105|
|4.873355|8.107357|0.185065|7.596169|13.684348|7.933430|6.874105|7.943012|13.773806|36.858105|
|7.659360|17.312342|0.262670|7.641163|4.981062|3.948240|3.132872|2.937825|3.292889|4.279011|36.858105|
|6.228799|10.403185|0.208729|4.977738|3.849061|3.190329|2.676038|2.578803|2.888153|3.565010|12.481859|36.858105|
|6.619078|9.039719|0.174352|4.427089|3.559430|3.076818|2.600935|2.473917|2.701694|3.243736|8.832335|17.562214|0.500000|
|4.216150|6.786657|0.136395|3.857588|3.076501|2.617728|2.249167|2.185932|2.430359|2.914084|7.600662|12.467168|0.247612|36.858105|
|3.510542|5.250146|0.109348|3.073307|2.595236|2.262721|1.996463|1.962097|2.165406|2.516088|5.020358|7.744603|0.197641|13.203217|53.358707|
|3.011827|4.529620|0.097954|2.741090|2.393490|2.085798|1.875485|1.877884|2.091466|2.394250|4.028201|5.612593|0.140761|7.590588|18.637072|36.858105|
|2.851999|4.427800|0.098635|2.750571|2.438710|2.096844|1.901003|1.935963|2.193794|2.509875|3.804738|4.911325|0.117411|6.031139|10.176330|13.693533|36.858105|
|2.413756|3.649425|0.081140|2.333457|2.130784|1.862607|1.719958|1.767888|1.991105|2.221079|2.999398|3.665869|0.091992|4.219630|6.973419|8.069867|13.795688|36.858105|
|2.196662|3.217747|0.070413|2.062689|1.898263|1.690170|1.570753|1.605117|1.779084|1.957321|2.622308|3.199398|0.083905|3.653705|6.322982|6.951621|7.849555|13.606864|36.858105|
|2.265039|3.253405|0.070097|2.058017|1.876452|1.684273|1.556325|1.571678|1.723272|1.900847|2.688629|3.361873|0.091014|3.912802|7.332951|7.895323|6.719377|7.872031|13.817354|36.858105|
|2.622624|3.779590|0.080697|2.331658|2.079377|1.853642|1.688071|1.687414|1.851043|2.074781|3.236178|4.274188|0.116274|5.281190|11.739871|13.713333|7.826775|6.917873|8.028245|13.698489|36.858105|
|2.685072|3.756717|0.078168|2.304682|2.040188|1.842704|1.669522|1.646356|1.781299|1.994995|3.247499|4.290293|0.124431|5.266702|11.673076|8.406709|5.307687|4.627020|5.142604|7.590405|13.794024|53.358707|
|3.147922|4.432202|0.090523|2.652514|2.286598|2.049345|1.826436|1.782466|1.930456|2.197974|4.023330|5.620905|0.166722|7.458277|18.749493|8.609298|5.306716|4.236796|4.269732|5.452455|8.935536|20.232348|36.858105|
|3.218705|4.332488|0.085338|2.613352|2.243842|2.052299|1.819615|1.746117|1.858016|2.106308|3.898452|5.057866|0.164544|5.967998|10.054729|5.170488|3.787196|3.174982|3.203851|3.893963|5.313333|10.655709|12.606574|36.858105|
|3.236440|4.424242|0.084170|2.737435|2.296242|2.109202|1.847183|1.750264|1.851289|2.113951|4.127442|4.868377|0.151410|5.892150|8.073262|4.239416|3.335055|2.789807|2.735584|3.160247|4.067009|7.034257|7.301261|12.544313|36.858105|
|3.692501|4.869590|0.089315|3.015081|2.495049|2.321189|2.004702|1.865773|1.950869|2.237275|4.499543|4.903151|0.158745|5.211964|6.438544|3.526627|2.919137|2.460607|2.379255|2.668706|3.306600|5.382963|5.216072|7.661889|13.968454|36.858105|
|3.371280|4.526321|0.081678|2.963290|2.440519|2.300564|1.979192|1.823390|1.889277|2.161488|4.106709|4.042352|0.121939|4.274747|5.089402|2.947139|2.547560|2.178656|2.090875|2.291595|2.745697|4.277629|3.899857|4.999367|7.841538|13.452760|36.858105|
|2.833808|3.946762|0.072613|2.662744|2.213820|2.078290|1.807553|1.682208|1.750500|1.992045|3.577837|3.517518|0.100978|3.954407|4.775445|2.839342|2.482788|2.140955|2.057014|2.242971|2.656982|4.085174|3.630146|4.401480|6.778561|7.941093|14.052890|36.858105|
|2.591029|3.672081|0.069328|2.449921|2.059327|1.910691|1.680498|1.588245|1.669487|1.893761|3.357520|3.481743|0.098259|4.213199|5.332474|3.172983|2.722707|2.347770|2.276183|2.514745|3.008748|4.687404|4.155824|4.936500|7.769585|6.846744|7.901095|13.404878|36.858105|
|2.722505|3.838089|0.073628|2.473349|2.087983|1.919562|1.693830|1.613905|1.708985|1.940692|3.548735|3.969908|0.114227|5.067528|6.910326|3.918017|3.181007|2.705634|2.657969|3.034156|3.786381|6.253818|5.844724|7.386777|13.284103|7.895057|6.779924|7.774156|13.484112|36.858105|
|2.373579|3.377075|0.066402|2.196181|1.890497|1.734365|1.551233|1.496853|1.592762|1.792122|3.044213|3.470237|0.097492|4.517202|6.773300|4.140149|3.338615|2.907951|2.929833|3.411025|4.212647|6.968487|5.902297|6.343146|7.596999|5.105464|4.502611|5.095830|7.825434|13.391773|36.858105|
|2.083696|2.988568|0.058907|1.996130|1.734009|1.598234|1.438934|1.392326|1.478509|1.652337|2.643318|2.897267|0.079767|3.658956|5.273312|3.449114|2.949422|2.643742|2.659546|2.997459|3.489582|5.364400|4.257485|4.366051|5.087918|3.942263|3.783726|4.523190|6.826124|7.872124|14.007500|36.858105|
|2.024395|2.910886|0.056688|1.985731|1.719035|1.594366|1.431789|1.376794|1.453919|1.624562|2.564108|2.692685|0.073749|3.298704|4.466547|2.910004|2.575453|2.308629|2.278157|2.494187|2.853845|4.274995|3.454424|3.645373|4.489668|3.788155|3.947798|5.131618|7.888079|6.780545|7.905495|13.478864|36.858105|
|2.212419|3.169056|0.060626|2.169397|1.853030|1.724922|1.533927|1.459655|1.533986|1.724442|2.822388|2.886912|0.079651|3.473703|4.486523|2.823794|2.497095|2.202259|2.143303|2.335053|2.707165|4.086574|3.429937|3.791728|5.079639|4.534390|5.138809|7.711462|13.425272|7.790606|6.840565|7.938030|14.026062|36.858105|
|5.793919|9.866002|0.250614|4.823944|4.022293|3.246139|2.788577|2.781454|3.221039|3.988051|8.195753|13.583370|0.258485|7.811437|8.760540|5.680426|5.526918|4.127082|3.473329|3.500404|4.265357|5.416899|4.739778|4.041501|3.701035|3.648142|3.118609|2.798674|2.807140|3.164166|2.918315|2.507648|2.320474|2.425536|73.516695|
|17.684054|12.319378|0.228496|5.575345|4.809316|4.249720|3.489257|3.214451|3.432178|4.140878|6.993560|7.031695|0.233621|4.545954|5.346423|3.332996|3.081149|2.596075|2.383650|2.490974|2.920178|4.109499|3.561800|3.635952|3.498055|3.925915|3.404886|2.838335|2.642890|2.858796|2.503616|2.163106|2.066196|2.237350|11.830749|0.500000|
|17.636197|12.332479|0.181735|6.847896|5.405557|5.089832|3.860912|3.310870|3.388847|4.126228|7.022149|5.508147|0.167873|4.005126|4.519530|2.802193|2.615315|2.226405|2.049578|2.134004|2.475892|3.520444|3.056256|3.251053|3.400739|4.077239|3.832229|3.127390|2.765437|2.847218|2.427102|2.132224|2.098590|2.334176|8.380837|0.298556|0.500000|
|17.686843|12.333011|0.222048|7.148686|7.208466|6.709612|5.097054|4.394529|4.518775|5.519578|5.592640|4.758179|0.137122|3.465284|4.072522|2.659913|2.571653|2.227290|2.034826|2.076257|2.351771|3.242591|2.716212|2.753810|2.743295|3.075715|2.863290|2.460104|2.263565|2.359887|2.094793|1.865019|1.817614|1.970132|8.547714|0.300640|0.299074|0.500000|
|7.120628|12.368365|0.181247|17.625823|8.819043|7.201609|4.735141|3.967009|4.180399|5.595929|6.872265|4.515373|0.116331|3.630148|3.950544|2.549538|2.508852|2.143234|1.922806|1.940381|2.203273|3.017833|2.564609|2.598543|2.795385|3.170346|3.217972|2.861808|2.559381|2.529750|2.209338|2.013536|2.030313|2.254264|7.298469|0.143675|0.210124|0.181041|0.500000|
|5.621308|12.417000|0.219573|17.631622|8.883252|5.762764|4.259441|3.992380|4.695579|7.007922|7.430002|4.872128|0.114786|3.999763|4.264152|2.830193|2.903339|2.447436|2.130248|2.100340|2.371938|3.144487|2.650188|2.560159|2.698239|2.903233|2.877329|2.659240|2.485129|2.495721|2.239632|2.055905|2.052284|2.230302|8.468528|0.126614|0.143622|0.144326|0.301712|0.500000|
|5.492029|7.090125|0.126330|6.989077|8.891031|17.699773|8.930694|5.650506|4.949445|5.636288|3.922965|3.135566|0.085574|2.592648|3.040629|2.031046|2.011745|1.783701|1.631868|1.641972|1.816916|2.490356|2.047620|2.088426|2.177903|2.442491|2.458707|2.200120|1.988378|1.976909|1.766102|1.626503|1.634095|1.785862|5.455678|0.117673|0.156550|0.181218|0.219181|0.147009|0.500000|
|3.623438|4.701841|0.092970|4.096037|5.639874|8.924615|17.734008|8.913853|5.642492|4.953929|2.756378|2.392111|0.065506|2.040754|2.491535|1.718953|1.730400|1.577088|1.454222|1.447497|1.564543|2.120324|1.696821|1.706699|1.736988|1.892113|1.880848|1.719096|1.591840|1.596832|1.462658|1.361323|1.359142|1.457561|4.368737|0.086586|0.097129|0.121588|0.112621|0.098272|0.215909|0.500000|
|3.089808|4.249331|0.090159|3.555108|4.945051|5.648036|8.922228|17.732433|8.914772|5.650804|2.527760|2.271215|0.060979|1.958200|2.428094|1.722139|1.777767|1.644077|1.503491|1.469586|1.563554|2.075239|1.635254|1.602342|1.599682|1.695925|1.658401|1.538362|1.458692|1.482283|1.383886|1.292990|1.278156|1.348826|4.353134|0.077358|0.078660|0.100890|0.090339|0.090847|0.124293|0.214945|0.500000|
|3.326469|4.991969|0.113803|4.105939|5.636770|4.952070|5.643584|8.905084|17.734252|8.932069|2.954996|2.674993|0.069295|2.295293|2.827442|2.042698|2.173629|2.000781|1.783719|1.709359|1.814401|2.352429|1.851776|1.763633|1.742745|1.813232|1.748871|1.634128|1.575106|1.619302|1.525734|1.422142|1.393072|1.457483|5.398009|0.084570|0.081089|0.104354|0.096260|0.111042|0.107488|0.124081|0.214839|0.500000|
|4.573984|8.188098|0.202251|7.026664|8.867140|5.633467|4.949759|5.651429|8.946487|17.675871|4.558769|3.861376|0.094301|3.181667|3.716547|2.635076|2.828695|2.482641|2.145217|2.056722|2.243453|2.888142|2.334816|2.191410|2.185751|2.275391|2.180586|2.027730|1.954189|2.017655|1.878731|1.732137|1.693139|1.784580|8.001332|0.112252|0.106899|0.134608|0.141369|0.205233|0.123732|0.107494|0.124349|0.216290|0.500000|
|5.629312|12.458852|0.221919|7.432360|4.860191|3.760452|3.024295|2.890753|3.306793|4.346764|17.625258|8.880895|0.174306|7.223827|6.457877|3.987673|3.952619|3.097426|2.646318|2.654005|3.145926|4.175685|3.711686|3.482460|3.720483|3.899048|3.699589|3.402250|3.263028|3.384685|2.977609|2.647821|2.591615|2.827109|12.630521|0.142470|0.145486|0.126927|0.179285|0.244126|0.101876|0.073571|0.069232|0.083432|0.134394|0.500000|
|7.118878|12.301111|0.182433|6.758113|4.491743|3.794809|2.996523|2.736650|2.963253|3.724603|17.622705|8.755822|0.217057|6.605369|6.197193|3.586593|3.301222|2.667735|2.390974|2.490018|2.992537|4.226397|3.881380|4.012239|4.546070|5.344948|5.088745|4.250297|3.781690|3.868040|3.177460|2.753090|2.724123|3.093517|10.344183|0.175877|0.215916|0.144574|0.198481|0.176188|0.109881|0.074779|0.065948|0.073582|0.105959|0.300605|0.500000|
|3.801725|6.441740|0.133164|3.866352|3.092213|2.588956|2.235282|2.199964|2.482539|2.995030|6.928522|8.885696|0.174715|17.600055|12.627614|7.303177|6.823105|4.589062|3.759036|3.820644|4.891324|6.149021|5.705530|4.573583|4.616116|4.162326|3.666457|3.545779|3.806786|4.346810|4.075748|3.492593|3.197578|3.307406|12.745656|0.109664|0.099353|0.089451|0.099108|0.116950|0.070334|0.056014|0.054741|0.065705|0.093139|0.216834|0.161030|0.500000|
|3.998005|6.233753|0.118757|3.701666|2.919851|2.536911|2.169037|2.077007|2.270089|2.700972|7.034679|8.857400|0.211903|17.668464|12.490291|5.765775|4.673917|3.527970|3.170998|3.444018|4.523531|6.576915|6.922986|6.461825|7.602921|6.647555|5.450301|5.076870|5.450740|6.583330|5.320395|4.199387|3.858822|4.231281|10.102412|0.116600|0.111196|0.091093|0.101006|0.106086|0.071187|0.055199|0.051804|0.059159|0.080242|0.184651|0.198256|0.303248|0.500000|
|3.047440|4.940723|0.111829|3.090242|2.710232|2.281955|2.053692|2.101782|2.420478|2.819285|4.273988|5.306912|0.119733|6.326136|8.896574|8.785863|17.722179|8.905736|5.600978|4.872215|5.574916|5.848205|4.560663|3.468168|3.193031|2.877816|2.560717|2.495738|2.690189|3.055116|3.114564|2.792216|2.508153|2.471536|11.026825|0.089571|0.076899|0.076279|0.076913|0.092828|0.060294|0.051431|0.053194|0.066620|0.090375|0.129080|0.099842|0.223718|0.133843|0.500000|
|2.269785|3.457444|0.077393|2.259232|2.092395|1.826495|1.700833|1.766744|2.003030|2.216478|2.780198|3.261619|0.081423|3.629971|5.587529|5.701370|8.969477|17.724457|8.896516|5.631454|4.976055|4.994933|3.448336|2.714497|2.448540|2.204055|1.987341|1.960939|2.127275|2.394409|2.548408|2.367576|2.110032|2.019315|6.623839|0.066860|0.058035|0.058958|0.057334|0.066386|0.048252|0.043259|0.045829|0.056564|0.069378|0.081005|0.068606|0.111998|0.085937|0.215678|0.500000|
|1.975134|2.871997|0.062744|1.870712|1.744720|1.565923|1.469212|1.508342|1.665308|1.809289|2.298455|2.724654|0.072061|3.033429|5.011880|4.994010|5.624050|8.902429|17.730331|8.955224|5.681702|5.617725|3.479304|2.746047|2.384924|2.103705|1.873808|1.850994|2.035768|2.336975|2.573935|2.387153|2.069451|1.941089|5.258441|0.059103|0.051354|0.051424|0.048576|0.053610|0.041952|0.037938|0.039524|0.046694|0.054843|0.064578|0.058677|0.086874|0.074801|0.123887|0.216162|0.500000|
|2.069326|2.922383|0.062439|1.867114|1.716741|1.559346|1.449694|1.460854|1.586896|1.733038|2.384012|2.914875|0.080658|3.313998|5.959601|5.625093|4.873363|5.599842|8.872042|17.738212|8.884430|9.193065|4.749871|3.631221|2.945455|2.497151|2.154845|2.113942|2.369327|2.844504|3.230581|2.872393|2.385241|2.217712|5.321584|0.063119|0.054615|0.053074|0.049309|0.052587|0.042404|0.037699|0.038153|0.043741|0.051570|0.064951|0.062278|0.088840|0.083654|0.106176|0.123673|0.213695|0.500000|
|3.621236|4.663085|0.091564|2.748102|2.373808|2.183914|1.932563|1.845022|1.953518|2.212448|4.071992|5.351431|0.192268|5.525704|8.709262|4.661173|3.543685|2.992734|3.000459|3.573453|4.701986|8.705193|9.011556|17.535353|8.957572|7.533562|4.829484|4.004926|4.161181|5.523489|4.691677|3.516255|3.072700|3.252833|7.630469|0.117821|0.101479|0.085301|0.075890|0.073182|0.061887|0.050383|0.046939|0.051234|0.063347|0.097366|0.116323|0.117427|0.158573|0.091503|0.071903|0.072145|0.093047|0.500000|
|2.756919|3.679967|0.073079|2.277672|1.995190|1.846702|1.658346|1.596843|1.688620|1.887500|3.191602|3.951532|0.124737|4.546623|7.676539|4.478600|3.376852|2.957256|3.093024|3.845027|5.007543|10.536920|9.202475|17.596844|8.856216|5.997326|4.309732|3.950770|4.523997|6.591346|6.356893|4.433000|3.606017|3.632959|5.956900|0.085628|0.077461|0.067114|0.063070|0.062084|0.052202|0.043520|0.041038|0.044791|0.054348|0.080887|0.091071|0.103674|0.134265|0.084800|0.070574|0.074838|0.103994|0.305657|0.500000|
|4.225116|5.245983|0.095646|3.158778|2.637229|2.473212|2.130765|1.970798|2.048919|2.345928|4.649487|5.134544|0.181013|4.912003|6.147073|3.417876|2.847422|2.412119|2.335769|2.614702|3.217503|5.209480|4.959354|7.156084|9.012744|17.684319|8.854646|5.667635|4.936369|5.613496|4.129032|3.284517|3.130644|3.609389|6.841983|0.128746|0.131591|0.096380|0.092167|0.082220|0.072585|0.055923|0.049660|0.052617|0.065617|0.107239|0.152088|0.108370|0.159414|0.078007|0.060160|0.057525|0.068141|0.236202|0.156836|0.500000|
|3.499852|4.567966|0.081093|3.056505|2.527610|2.429016|2.077419|1.885928|1.929465|2.200138|3.968510|3.726121|0.112839|3.713225|4.401817|2.618293|2.312220|1.996751|1.911567|2.071320|2.439076|3.731250|3.314433|4.100122|5.619230|8.819510|17.712133|9.003758|5.615686|4.903708|3.590430|3.130224|3.293132|4.156737|5.227440|0.095909|0.114809|0.083168|0.094807|0.080903|0.073498|0.055242|0.047583|0.049223|0.060749|0.098378|0.139449|0.090327|0.124871|0.065138|0.051118|0.047973|0.054304|0.115531|0.100334|0.214802|0.500000|
|2.604335|3.637807|0.066894|2.533884|2.125170|2.016100|1.759462|1.631494|1.686653|1.908013|3.206752|3.053399|0.086380|3.352345|4.049202|2.486503|2.228046|1.946256|1.866280|2.008147|2.329950|3.506891|3.025361|3.525475|4.902494|5.631560|9.000231|17.713141|8.833315|5.575474|4.151593|3.948201|4.720640|7.101985|4.440638|0.071220|0.080166|0.063818|0.076555|0.070614|0.059646|0.046749|0.041558|0.043717|0.053655|0.086349|0.105209|0.086303|0.114759|0.062740|0.050111|0.047106|0.052805|0.091088|0.090035|0.124299|0.215959|0.500000|
|2.357855|3.334682|0.066553|2.141149|1.862061|1.704475|1.533348|1.489246|1.589874|1.782195|2.967991|3.511964|0.099548|4.564176|7.562533|4.746891|3.664781|3.222922|3.347213|4.080381|5.183292|9.221711|7.293708|7.179144|6.929644|4.646658|3.903162|4.130800|5.585399|8.786350|17.756917|9.058739|5.639442|4.938575|5.370982|0.070182|0.066007|0.058009|0.059123|0.060411|0.047890|0.040108|0.038331|0.042506|0.052082|0.080047|0.084019|0.113192|0.139964|0.091675|0.076814|0.080682|0.108171|0.141692|0.214806|0.110045|0.089105|0.095580|0.500000|
|1.911680|2.742029|0.054661|1.839628|1.617979|1.492536|1.354777|1.319702|1.403289|1.557572|2.383737|2.624707|0.071946|3.268406|4.841581|3.331420|2.895233|2.668919|2.736523|3.082997|3.469185|5.201112|3.896026|3.820166|4.127011|3.288218|3.129814|3.603767|4.928395|5.612208|9.022112|17.725951|8.834697|5.659480|4.150848|0.055240|0.053839|0.047985|0.051161|0.052742|0.041962|0.035634|0.034194|0.037729|0.045478|0.066721|0.067843|0.088344|0.099885|0.075185|0.066562|0.068965|0.083303|0.087194|0.110426|0.078815|0.074067|0.089978|0.218914|0.500000|
|1.833550|2.639749|0.051658|1.826075|1.597323|1.487439|1.344718|1.297098|1.367384|1.517875|2.284808|2.370690|0.064576|2.844072|3.851407|2.585509|2.344942|2.140508|2.116407|2.283831|2.546388|3.729048|2.936468|3.037050|3.582345|3.133957|3.295023|4.156241|5.614406|4.904613|5.645048|8.828276|17.726239|9.004930|3.706833|0.051702|0.052636|0.046199|0.051807|0.052625|0.042270|0.035554|0.033585|0.036529|0.043921|0.064739|0.066891|0.078119|0.089865|0.063712|0.055019|0.054092|0.061100|0.072871|0.084196|0.074098|0.079083|0.111980|0.124445|0.213807|0.500000|
|2.103514|3.010493|0.057314|2.103804|1.804489|1.692942|1.507470|1.428989|1.493403|1.672654|2.637054|2.619765|0.072052|3.050777|3.873580|2.478012|2.240154|1.992842|1.930264|2.073491|2.364303|3.508742|2.909050|3.191692|4.138684|3.955627|4.727211|7.108778|8.845721|5.583083|4.934824|5.633248|8.998630|17.712674|3.957891|0.058348|0.062085|0.052451|0.061337|0.060158|0.048938|0.039955|0.036737|0.039354|0.047821|0.073872|0.080858|0.081903|0.101262|0.062308|0.051388|0.049008|0.054861|0.078639|0.085001|0.090113|0.111975|0.216732|0.107274|0.124166|0.216302|0.500000|
|4.709671|7.298670|0.176645|3.892556|3.391921|2.829820|2.496197|2.514247|2.880986|3.428051|5.980212|9.723211|0.223229|7.327875|9.895519|6.955315|6.625795|4.852128|4.074255|4.128225|5.108852|6.232843|5.291153|4.239177|3.675515|3.491792|2.936211|2.661765|2.727933|3.145769|2.979751|2.543186|2.308527|2.372376|35.598933|0.154156|0.110334|0.112878|0.094789|0.107333|0.074634|0.061916|0.062551|0.076947|0.106571|0.150393|0.130364|0.184698|0.146662|0.192068|0.117551|0.094236|0.095971|0.124510|0.098635|0.101949|0.076078|0.065750|0.087896|0.066505|0.057653|0.060007|0.500000|
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