Version2.1
2020-12-26T22:56:35Z
10.1021/jm300687e
Gaussian16
RevisionB.01
CFLINN
29-Nov-2020
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
DUDE COc1ccc(c(c1)F)c2c(cn(n2)c3ccccc3)C[NH+]4CCN(CC4)c5cc[nH+]cc5 C12744909
RHF
6-31G(d)
(6D,7F)
COc1ccc(c(c1)F)c2c(cn(n2)c3ccccc3)C[NH+]4CCN(CC4)c5cc[nH+]cc5
C01[X(C26H28F1N5O1)]
177
C1
551
COc1ccc(c(c1)F)c1nn(cc1C[NH+]1CCN(CC1)c1cc[nH+]cc1)c1ccccc1
COc1ccc(c(c1)F)c1nn(cc1C[NH+]1CCN(CC1)c1cc[nH+]cc1)c1ccccc1
COc1ccc(c(F)c1)c2nn(cc2C[NH+]3CCN(CC3)c4cc[nH+]cc4)c5ccccc5
InChIKey=URZPDEYQUCHEAK-UHFFFAOYSA-P
InChI=1S/C26H26FN5O/c1-33-23-7-8-24(25(27)17-23)26-20(19-32(29-26)22-5-3-2-4-6-22)18-30-13-15-31(16-14-30)21-9-11-28-12-10-21/h2-12,17,19H,13-16,18H2,1H3/p+2
InChI=1/C26H26FN5O/c1-33-23-7-8-24(25(27)17-23)26-20(19-32(29-26)22-5-3-2-4-6-22)18-30-13-15-31(16-14-30)21-9-11-28-12-10-21/h2-12,17,19H,13-16,18H2,1H3/p+2/fC26H28FN5O/h28,30H/q+2
COc1ccc(c(c1)F)c2c(cn(n2)c3ccccc3)C[NH+]4CCN(CC4)c5cc[nH+]cc5
C01[X(C26H28F1N5O1)]
177
C01
551
COc1ccc(c(c1)F)c1nn(cc1C[NH+]1CCN(CC1)c1cc[nH+]cc1)c1ccccc1
CO[C]1[CH][CH][C]([C]([CH]1)F)[C]1[N][N@@]([CH][C]1C[NH]1CC[N@](CC1)[C]1[CH]=[CH][NH][CH][CH]1)[C]1[CH][CH][CH][CH][CH]1
CO[C]1[CH][CH][C]([C](F)[CH]1)[C]2[N]N([CH][C]2C[NH]3CCN(CC3)[C]4[CH][CH]NC=C4)[C]5[CH][CH][CH][CH][CH]5
InChIKey=YCARKHQYAIKROE-UHFFFAOYSA-N
InChI=1S/C26H28FN5O/c1-33-23-7-8-24(25(27)17-23)26-20(19-32(29-26)22-5-3-2-4-6-22)18-30-13-15-31(16-14-30)21-9-11-28-12-10-21/h2-12,17,19,28,30H,13-16,18H2,1H3
InChI=1/C26H28FN5O/c1-33-23-7-8-24(25(27)17-23)26-20(19-32(29-26)22-5-3-2-4-6-22)18-30-13-15-31(16-14-30)21-9-11-28-12-10-21/h2-12,17,19,28,30H,13-16,18H2,1H3
3244.0932348516
-1446.9179209
1-A
20138.3894
117
434
551
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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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8.07709
28.4223 -10.0334 0.5572
30.1464
|XX|YY|ZZ|XY|XZ|YZ|
71.4498 -117.0833 -163.5611 -39.1757 -11.8657 12.4507
|XX|YY|ZZ|XY|XZ|YZ|
141.1813 -47.3517 -93.8296 -39.1757 -11.8657 12.4507
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
1262.9971 138.7995 9.0214 113.9946 -544.4115 -179.6624 125.8314 -32.9890 -22.5482 78.7883
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
-3460.0592 -5368.2138 -1321.7939 -2701.1009 -776.8685 182.3181 212.4902 -152.5251 39.1433 -2821.2357 -2767.0605 -1351.4043 730.3680 -153.8276 -279.2283
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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|
12.2952 23.3656 25.5853 31.1753 34.2271 41.5734 55.9921 60.7726 74.8809 89.3995 120.9606 124.7092 139.5237 165.0581 207.0573 214.6068 217.2028 224.7313 234.0734 257.6560 270.6887 280.9970 291.1916 307.2174 327.5424 369.1439 380.3182 404.6936 417.1880 453.3823 457.0845 459.2717 484.7099 490.2901 499.5056 513.5505 517.8649 537.6490 552.8031 562.5586 573.5776 597.7616 639.3075 670.5779 678.2371 684.2181 698.6228 707.6602 725.4384 744.6135 766.9498 776.9201 791.3468 792.5481 795.7659 806.3804 815.6512 835.6022 861.0930 888.8009 908.2786 920.5547 938.9322 942.0944 946.2905 954.6939 980.2551 998.9493 1012.2163 1019.6649 1043.9818 1045.2491 1058.7868 1080.0076 1084.1645 1091.6556 1103.6722 1107.1523 1117.4718 1123.7019 1125.8850 1129.2065 1137.5607 1140.9589 1142.0759 1159.3917 1165.8895 1167.6692 1186.3667 1195.2493 1202.2877 1215.6806 1221.7058 1228.8315 1236.8122 1263.9372 1291.3466 1298.8203 1304.2550 1318.4712 1321.9470 1325.6430 1333.2376 1340.4361 1349.1817 1351.1236 1353.7651 1362.9434 1396.0391 1408.9509 1427.1736 1433.4466 1446.1881 1478.6207 1481.4703 1485.0563 1489.3955 1515.2628 1518.8625 1543.4204 1548.2720 1554.9488 1567.8705 1576.1071 1588.7948 1592.9986 1604.4200 1609.8136 1624.1298 1628.6821 1633.3600 1637.7450 1644.9711 1645.5333 1649.8493 1651.4074 1653.1769 1658.3474 1679.1698 1687.9656 1691.2944 1699.3998 1730.7225 1770.9363 1787.5701 1797.4854 1803.5875 1826.1867 1830.1339 3211.4773 3217.1651 3222.3590 3278.9568 3281.4376 3290.3115 3295.2915 3348.1786 3353.0568 3355.9316 3362.7675 3364.4123 3369.2745 3378.5000 3382.7090 3392.5457 3403.9891 3404.1853 3415.3961 3418.4565 3424.0167 3434.5370 3435.1274 3456.9812 3460.9465 3461.1472 3653.0882 3817.1575
6.3782 5.6159 4.3876 4.3277 3.8563 4.0909 4.8321 3.5958 5.7258 4.3756 4.5280 4.6861 4.3314 4.4947 3.5677 3.2066 3.1614 4.6474 2.3345 3.7247 2.8728 2.4712 3.5708 4.6898 3.6929 4.1883 2.3755 5.9904 4.3100 4.0463 2.9504 3.6066 2.4443 3.2326 4.0809 3.7378 2.6993 4.5966 4.2915 3.1441 4.2294 5.3477 4.3000 5.7095 2.8132 5.6318 6.3054 4.4345 4.2998 5.6580 2.2393 3.8480 4.3178 5.5432 1.9487 1.4686 5.7197 4.1432 1.6040 2.6199 1.5879 1.3301 1.7291 1.4641 1.2487 1.6077 1.7983 2.3207 2.7571 2.6419 1.4245 3.6518 6.7443 3.2453 2.3036 6.0451 4.2904 1.3778 1.4054 1.3511 1.3462 2.2484 1.8497 1.8213 1.3457 2.4357 2.9256 3.7937 1.7055 2.3515 2.8868 2.4033 2.3455 2.0443 2.1032 2.7521 1.2654 1.1473 2.2671 1.9546 1.3166 1.7326 1.5869 1.5923 1.9029 1.8542 1.4519 1.6034 1.8829 1.4163 1.5748 2.0755 1.5214 1.3116 3.4099 1.5197 1.5508 1.9441 1.7647 1.3890 1.3548 1.6572 1.5575 1.5760 3.1755 1.9440 1.4217 1.4793 1.8695 1.1213 1.7968 1.1172 1.1605 2.1641 1.1005 1.1033 1.0632 1.1542 2.6769 2.3583 3.2572 3.5267 5.8989 6.6292 2.4157 5.8840 5.2860 6.7003 4.3964 1.0764 1.0747 1.0354 1.0619 1.0635 1.0654 1.1072 1.1108 1.1033 1.1009 1.1032 1.1048 1.0897 1.0924 1.0904 1.0940 1.0974 1.0908 1.0965 1.0969 1.0931 1.0967 1.0963 1.1007 1.0951 1.0944 1.0789 1.0821
0.0006 0.0018 0.0017 0.0025 0.0027 0.0042 0.0089 0.0078 0.0189 0.0206 0.0390 0.0429 0.0497 0.0721 0.0901 0.0870 0.0879 0.1383 0.0754 0.1457 0.1240 0.1150 0.1784 0.2608 0.2334 0.3363 0.2024 0.5780 0.4420 0.4900 0.3632 0.4482 0.3384 0.4578 0.5999 0.5808 0.4265 0.7829 0.7727 0.5862 0.8198 1.1258 1.0355 1.5127 0.7625 1.5534 1.8132 1.3084 1.3332 1.8483 0.7761 1.3685 1.5931 2.0515 0.7270 0.5627 2.2420 1.7045 0.7007 1.2194 0.7718 0.6641 0.8981 0.7656 0.6588 0.8633 1.0181 1.3644 1.6644 1.6184 0.9148 2.3507 4.4545 2.2303 1.5953 4.2445 3.0791 0.9951 1.0340 1.0052 1.0054 1.6891 1.4103 1.3969 1.0342 1.9290 2.3431 3.0476 1.4143 1.9793 2.4586 2.0927 2.0626 1.8188 1.8956 2.5904 1.2433 1.1403 2.2722 2.0019 1.3556 1.7939 1.6619 1.6857 2.0408 1.9943 1.5678 1.7549 2.1621 1.6566 1.8899 2.5126 1.8747 1.6895 4.4094 1.9747 2.0268 2.6299 2.3986 1.9495 1.9135 2.3608 2.2559 2.3067 4.7227 2.9066 2.1563 2.2587 2.9055 1.7525 2.8243 1.7655 1.8502 3.4526 1.7650 1.7728 1.7120 1.8702 4.4471 3.9590 5.4895 6.0008 10.4107 12.2495 4.5480 11.2009 10.1310 13.1654 8.6759 6.5410 6.5538 6.3341 6.7266 6.7474 6.7960 7.0835 7.3368 7.3085 7.3048 7.3499 7.3680 7.2883 7.3468 7.3513 7.4187 7.4921 7.4475 7.5358 7.5525 7.5506 7.6219 7.6222 7.7504 7.7287 7.7245 8.4831 9.2895
2.2059 1.0637 0.1062 0.0251 0.4637 0.2118 4.5375 1.4898 11.3110 1.0815 1.5694 0.3185 10.4543 5.9545 0.1331 1.8749 2.8531 2.1062 2.4684 6.1892 0.8387 0.8440 5.2491 0.2508 1.1839 12.2780 8.2458 1.5506 1.4303 0.5706 0.7414 0.4434 0.3714 3.1042 9.7346 0.9306 4.3947 1.2445 6.7330 21.0511 18.4159 1.9777 14.6898 3.9420 2.1893 23.3006 0.9853 3.9708 9.8047 4.4079 23.0271 3.6781 0.9678 3.4162 21.8598 161.2207 38.6358 18.5294 62.7945 18.6692 2.3905 0.4430 32.8626 18.2271 1.3847 72.3941 55.7684 15.6177 142.7702 29.2200 6.6742 34.7850 29.4660 110.4446 27.1261 4.7353 5.6099 0.2666 3.0840 1.2586 1.3875 1.6325 5.6457 2.7526 0.0620 12.7605 7.5141 46.9213 0.4134 59.0036 30.6656 1.4091 13.3699 80.7807 66.5427 0.2794 3.7562 0.2192 12.3525 58.0492 20.6034 39.3077 13.4597 19.4585 27.8647 50.5015 79.9893 84.5624 64.5339 151.9323 17.3978 47.3377 27.1705 2.6574 341.2500 11.8052 20.3661 30.9840 49.9002 4.1484 7.0825 206.9666 1.1180 276.2028 30.6101 34.2924 30.4569 45.3756 113.3457 12.0740 21.2424 24.6961 2.3969 33.1382 9.6536 33.2211 25.3999 3.7101 79.5396 585.0451 0.5452 139.4462 95.8429 130.0151 135.1634 2.5196 36.5623 306.3887 433.4173 7.8322 22.1933 42.0424 0.3806 0.5511 15.8704 39.3734 0.6899 0.8122 2.4929 16.5335 0.9085 10.9227 2.9870 0.6444 12.2942 13.2270 0.3194 0.8183 0.2225 0.5948 2.6325 3.7587 0.9371 2.4726 2.2432 177.2309 333.2908
3.9026 2.0125 3.5445 2.8414 5.0116 6.9032 4.4580 2.8562 1.2540 0.7998 1.7064 1.3373 1.7169 0.9641 0.8429 1.6824 2.5732 5.3704 0.8506 0.7667 1.2329 1.8591 1.3223 0.9635 1.1888 5.4563 0.9231 4.5020 0.6627 2.4559 0.5568 0.9267 0.6283 3.4487 1.7131 0.4560 0.9266 1.2502 6.1797 1.5240 2.0678 3.9958 1.5283 3.9323 0.9539 3.5889 3.1884 0.3553 1.1273 1.6560 1.4418 1.4771 20.4309 8.1483 0.8757 0.9877 2.1177 5.9099 0.0466 13.7271 3.2085 2.1433 0.2418 5.7059 4.7477 2.1233 5.5525 10.7775 6.8317 10.5768 1.7254 10.1427 31.7896 24.8406 16.5620 47.5158 7.4728 0.2013 0.2188 0.4308 0.3086 2.6407 7.5478 3.6073 0.3816 11.4319 18.8893 2.7711 0.7723 1.7794 8.7121 5.6039 9.3962 3.1678 5.4814 3.3922 4.2811 4.7671 6.2551 1.3927 7.2558 10.3562 6.0624 2.6775 8.0754 10.8948 2.9980 15.7616 30.4594 19.8400 7.8997 17.1399 3.1095 23.0857 28.6740 2.2854 17.6018 17.0492 39.9669 6.9894 3.7082 45.5618 27.0275 32.4604 64.7128 118.6801 12.8833 15.6649 25.9921 9.8747 31.0682 4.0768 5.6900 41.5952 19.1903 7.5018 11.9815 22.4796 65.0043 15.0927 5.8392 40.4510 88.0178 12.6816 8.7224 9.7312 208.8092 328.0300 54.7608 32.5002 111.2162 104.3285 14.3034 23.8622 151.4128 45.3002 34.1382 57.1706 36.3167 145.3885 56.8040 35.2931 44.6470 75.2766 95.3585 214.2002 47.7797 125.8207 91.8463 80.3125 73.1743 82.2726 59.2213 81.5386 67.5924 132.7747 87.4202
0.7398 0.7418 0.7489 0.7323 0.7279 0.7137 0.7500 0.7465 0.7462 0.7492 0.6990 0.7490 0.6051 0.6638 0.6719 0.7428 0.6115 0.1400 0.6571 0.6949 0.6085 0.6875 0.4681 0.3593 0.2594 0.3484 0.6477 0.5749 0.5518 0.7500 0.4409 0.5417 0.1559 0.3782 0.7190 0.5527 0.4671 0.4947 0.2848 0.3944 0.7500 0.4142 0.5142 0.7039 0.7363 0.2100 0.7486 0.5373 0.7166 0.6204 0.7485 0.4327 0.0665 0.3385 0.3715 0.4409 0.5761 0.3765 0.7490 0.1314 0.4401 0.7080 0.5718 0.4645 0.4212 0.4009 0.3818 0.3385 0.4837 0.0869 0.7108 0.1535 0.1592 0.4312 0.1383 0.1183 0.1459 0.7365 0.7034 0.4429 0.4845 0.2077 0.5742 0.7354 0.7411 0.3416 0.1621 0.6524 0.6073 0.6590 0.5440 0.7277 0.6707 0.5045 0.7482 0.3234 0.7495 0.1533 0.7351 0.4979 0.7364 0.4054 0.4797 0.3149 0.1349 0.7446 0.4803 0.3259 0.3421 0.4096 0.5371 0.6932 0.6863 0.3491 0.2647 0.1219 0.5867 0.5875 0.4835 0.6717 0.4909 0.4706 0.1340 0.4792 0.4428 0.2594 0.2740 0.1396 0.2736 0.6791 0.2524 0.7167 0.1751 0.2890 0.6855 0.6938 0.7369 0.6662 0.2927 0.7428 0.7466 0.2783 0.5871 0.2992 0.7463 0.5158 0.4261 0.3745 0.7493 0.2346 0.1708 0.0270 0.4539 0.0666 0.0605 0.6696 0.6983 0.3712 0.6895 0.4729 0.4648 0.6558 0.3878 0.6586 0.7248 0.1743 0.5139 0.1151 0.1663 0.2765 0.3345 0.4829 0.3291 0.1420 0.1501 0.2963 0.2562
0.8504 0.8517 0.8565 0.8455 0.8425 0.8329 0.8571 0.8549 0.8547 0.8566 0.8229 0.8565 0.7540 0.7979 0.8038 0.8525 0.7590 0.2456 0.7930 0.8200 0.7566 0.8148 0.6377 0.5286 0.4120 0.5167 0.7862 0.7301 0.7112 0.8571 0.6120 0.7027 0.2697 0.5489 0.8365 0.7120 0.6368 0.6619 0.4433 0.5657 0.8571 0.5857 0.6792 0.8262 0.8482 0.3471 0.8562 0.6990 0.8349 0.7658 0.8562 0.6040 0.1246 0.5058 0.5417 0.6119 0.7311 0.5470 0.8565 0.2322 0.6113 0.8290 0.7276 0.6343 0.5928 0.5723 0.5526 0.5057 0.6520 0.1599 0.8310 0.2661 0.2747 0.6026 0.2430 0.2116 0.2547 0.8482 0.8259 0.6139 0.6528 0.3439 0.7295 0.8475 0.8513 0.5092 0.2790 0.7897 0.7557 0.7945 0.7046 0.8424 0.8029 0.6706 0.8559 0.4887 0.8568 0.2658 0.8473 0.6648 0.8482 0.5769 0.6484 0.4790 0.2377 0.8536 0.6489 0.4916 0.5098 0.5812 0.6988 0.8188 0.8139 0.5175 0.4186 0.2173 0.7395 0.7401 0.6518 0.8036 0.6585 0.6400 0.2363 0.6479 0.6138 0.4119 0.4301 0.2450 0.4297 0.8089 0.4031 0.8350 0.2980 0.4484 0.8134 0.8192 0.8485 0.7997 0.4529 0.8524 0.8549 0.4355 0.7398 0.4606 0.8547 0.6806 0.5976 0.5449 0.8567 0.3800 0.2917 0.0526 0.6244 0.1249 0.1140 0.8021 0.8223 0.5415 0.8162 0.6422 0.6347 0.7921 0.5588 0.7942 0.8405 0.2969 0.6789 0.2065 0.2852 0.4333 0.5013 0.6513 0.4952 0.2487 0.2611 0.4572 0.4079
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
6 8 6 6 6 6 6 6 9 6 6 6 7 7 6 6 6 6 6 6 6 7 1 6 6 7 6 6 6 6 6 7 1 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
12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 18.99840 12.00000 12.00000 12.00000 14.00307 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 1.00783 12.00000 12.00000 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 1.00783 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
11762.2583 27083.1302 35149.2796
0.99999 0.00390 0.00228 -0.00390 0.99999 0.00060 -0.00228 -0.00061 1.00000
1
0.00736 0.00320 0.00246
0.15343 0.06664 0.05135
17.69 33.62 36.81 44.85 49.25 59.81 80.56 87.44 107.74 128.63 174.04 179.43 200.74 237.48 297.91 308.77 312.51 323.34 336.78 370.71 389.46 404.29 418.96 442.02 471.26 531.12 547.19 582.26 600.24 652.32 657.64 660.79 697.39 705.42 718.68 738.88 745.09 773.56 795.36 809.40 825.25 860.05 919.82 964.81 975.83 984.44 1005.16 1018.17 1043.74 1071.33 1103.47 1117.81 1138.57 1140.30 1144.93 1160.20 1173.54 1202.25 1238.92 1278.79 1306.81 1324.47 1350.91 1355.46 1361.50 1373.59 1410.37 1437.27 1456.35 1467.07 1502.06 1503.88 1523.36 1553.89 1559.87 1570.65 1587.94 1592.95 1607.79 1616.76 1619.90 1624.68 1636.70 1641.59 1643.19 1668.11 1677.45 1680.02 1706.92 1719.70 1729.82 1749.09 1757.76 1768.01 1779.50 1818.52 1857.96 1868.71 1876.53 1896.99 1901.99 1907.30 1918.23 1928.59 1941.17 1943.97 1947.77 1960.97 2008.59 2027.17 2053.38 2062.41 2080.74 2127.41 2131.51 2136.66 2142.91 2180.13 2185.30 2220.64 2227.62 2237.22 2255.82 2267.67 2285.92 2291.97 2308.40 2316.16 2336.76 2343.31 2350.04 2356.35 2366.75 2367.56 2373.77 2376.01 2378.55 2385.99 2415.95 2428.61 2433.40 2445.06 2490.12 2547.98 2571.91 2586.18 2594.96 2627.48 2633.15 4620.60 4628.78 4636.26 4717.69 4721.26 4734.02 4741.19 4817.28 4824.30 4828.44 4838.27 4840.64 4847.63 4860.91 4866.96 4881.12 4897.58 4897.86 4913.99 4918.40 4926.40 4941.53 4942.38 4973.82 4979.53 4979.82 5255.98 5492.04
0.551363
0.577578
0.578522
0.490594
-1446.366558
-1446.340343
-1446.339399
-1446.427327
2.949120D-04
MUNgauss
RevisionA2.0
retrievium
26-Dec-2020
DUDE COc1ccc(c(c1)F)c2c(cn(n2)c3ccccc3)C[NH+]4CCN(CC4)c5cc[nH+]cc5 C12744909
RHF
6-31G(d)
(6D,10F)
C1
445.227789
|X|Y|Z|
116.094626 74.134420 34.116158
66.465668
30
|36.858105|
|13.508388|73.516695|
|8.004108|25.528860|36.858105|
|5.246153|14.617236|13.584330|36.858105|
|3.987257|9.465464|7.924157|13.921969|36.858105|
|3.755071|8.159558|6.739110|7.837959|13.523403|36.858105|
|4.515088|9.341354|8.015368|6.990419|8.095614|13.826101|36.858105|
|6.701534|14.096524|13.737807|7.918399|6.873924|7.785736|13.775419|36.858105|
|3.790822|7.177825|5.316062|4.678893|5.296794|8.115752|14.143087|8.219222|97.533100|
|2.915311|6.015172|4.421808|5.049431|7.613876|12.830874|7.505155|4.980798|14.871058|36.858105|
|2.539265|5.035319|3.524411|3.783783|4.991503|7.168087|5.748465|4.069007|13.823133|13.349157|36.858105|
|2.194469|4.329222|2.931691|3.208622|4.129178|5.186805|4.203386|3.231342|9.797879|8.636708|13.885781|36.858105|
|2.231521|4.481387|3.040908|3.465792|4.598036|5.410400|4.118973|3.229627|8.946686|8.991965|8.743848|14.314686|53.358707|
|2.607701|5.389491|3.799724|4.530914|6.636991|7.950054|5.271437|3.986855|10.517611|14.617260|8.528703|8.656401|19.513086|53.358707|
|1.968547|3.920247|2.577171|2.933259|3.684234|3.986327|3.209163|2.663446|6.965219|5.478424|5.325523|7.687506|18.133130|10.816131|36.858105|
|1.954511|3.885337|2.524404|2.874027|3.514913|3.666331|3.015672|2.569115|6.459709|4.634565|4.212523|5.284288|10.682346|8.968479|13.758645|36.858105|
|1.732030|3.406932|2.161182|2.431530|2.856532|2.908561|2.478188|2.176175|5.349051|3.476772|3.268385|3.976864|7.026033|6.113435|7.987721|13.767679|36.858105|
|1.579797|3.089356|1.943931|2.170713|2.525186|2.578328|2.221849|1.961463|4.849758|3.077141|3.018421|3.731321|6.192543|5.184356|6.908856|7.922066|13.737824|36.858105|
|1.588641|3.109767|1.969743|2.198149|2.588651|2.685731|2.298539|2.004637|5.058664|3.294124|3.361754|4.349255|7.013092|5.484097|7.973086|6.855085|7.939882|13.757163|36.858105|
|1.755073|3.461394|2.233452|2.510039|3.050570|3.248942|2.707758|2.299166|5.965163|4.229217|4.421786|6.277993|10.660317|7.276466|13.763729|7.896991|6.871344|7.935337|13.752501|36.858105|
|2.513591|4.833628|3.313339|3.351488|4.082019|5.632496|5.422302|3.981657|15.052133|7.199517|12.801779|7.487829|7.164347|7.035714|3.835926|3.201787|2.634154|2.492014|2.760846|3.439223|36.858105|
|2.712940|5.252801|3.599625|3.596215|4.251901|5.595356|5.595017|4.303938|14.313384|5.988470|7.679959|5.225705|5.708453|5.967730|3.217442|2.747660|2.314165|2.207998|2.432860|2.955609|12.485442|53.358707|
|3.127967|6.208043|4.433508|4.419902|5.318325|7.373988|7.461021|5.430982|17.429457|6.958699|7.540057|4.991456|5.821843|6.538246|3.250151|2.824611|2.357482|2.215177|2.405814|2.911372|9.341680|25.644379|0.500000|
|2.392664|4.682805|3.116921|3.247850|3.823614|4.543712|4.205481|3.465497|9.780504|5.005486|6.176956|4.909726|5.472119|5.497702|3.191184|2.669604|2.286285|2.234171|2.515845|3.062259|7.582217|17.408296|0.259358|36.858105|
|2.445359|4.778295|3.094894|3.186800|3.548361|3.923279|3.764018|3.334528|8.399233|3.923508|4.300919|3.595234|4.319775|4.483673|2.640777|2.286288|2.000316|1.958094|2.168755|2.552251|4.927148|10.405454|0.197104|12.500769|36.858105|
|2.417113|4.563845|2.884442|2.835176|3.033675|3.378089|3.464001|3.178398|8.072824|3.298076|3.625987|3.047363|3.657146|3.783435|2.274846|2.010406|1.778229|1.738149|1.901967|2.197140|4.398479|8.972875|0.165445|7.751226|13.033244|53.358707|
|2.741996|5.074618|3.245019|3.051252|3.227375|3.738166|4.109468|3.773503|10.068760|3.528926|3.861212|3.114257|3.719533|3.919077|2.281453|2.040133|1.789047|1.724158|1.864064|2.155112|4.946854|10.477593|0.198416|6.663403|7.857741|17.716992|36.858105|
|2.666643|4.954587|3.264503|3.097446|3.419794|4.246778|4.690772|3.959336|12.725310|4.236559|5.023926|3.842592|4.367776|4.528179|2.602321|2.293762|1.981282|1.900346|2.066769|2.430794|7.599036|17.416152|0.259356|7.797728|6.608233|10.498521|12.518003|36.858105|
|2.184681|4.069891|2.493529|2.447709|2.556987|2.754052|2.821350|2.678177|6.505383|2.683506|2.894600|2.532274|3.101200|3.184176|1.983553|1.774432|1.595090|1.570964|1.711595|1.941320|3.373388|6.121163|0.116667|5.199969|7.721693|19.149290|7.707471|5.188149|36.858105|
|2.070324|3.760788|2.263433|2.177283|2.238978|2.415262|2.533520|2.449297|5.957447|2.344796|2.524779|2.230209|2.740139|2.804049|1.772558|1.605310|1.453862|1.430813|1.546353|1.733979|2.960756|5.084165|0.097139|3.976241|5.042654|10.695597|6.472022|4.576181|13.415059|36.858105|
|1.861185|3.364576|1.991203|1.926306|1.963003|2.078884|2.160823|2.115131|5.022333|2.023465|2.154467|1.945260|2.422151|2.468120|1.593456|1.454063|1.331135|1.316734|1.418301|1.571223|2.456778|4.038120|0.078280|3.182058|3.907807|7.098815|4.443270|3.453512|7.905319|14.032637|36.858105|
|1.763273|3.223178|1.899943|1.867248|1.903253|1.982498|2.022749|1.980932|4.618192|1.936901|2.044853|1.871114|2.353287|2.393456|1.562053|1.425057|1.311698|1.304415|1.407662|1.552175|2.276207|3.705969|0.072527|3.017666|3.764958|6.286337|3.757401|3.013512|6.875122|8.101192|14.199360|53.358707|
|1.638441|2.981364|1.742402|1.713690|1.738325|1.798620|1.832749|1.805049|4.176012|1.759312|1.847934|1.707757|2.162394|2.194713|1.448692|1.329224|1.231287|1.227136|1.319812|1.444017|2.035341|3.242929|0.063794|2.612370|3.156316|5.058760|3.150695|2.609294|5.050654|5.858555|9.377183|25.905090|0.500000|
|1.823770|3.391792|2.016124|2.013894|2.069236|2.138412|2.143515|2.081914|4.824071|2.095728|2.206080|2.020690|2.547996|2.594166|1.687059|1.528134|1.402947|1.398352|1.517701|1.681996|2.425735|4.010861|0.078803|3.411719|4.483945|7.093708|3.922570|3.141461|7.904808|6.974359|8.170073|19.356617|0.260685|36.858105|
|2.016903|3.798986|2.300950|2.310477|2.406478|2.513533|2.504837|2.396124|5.624961|2.464021|2.612954|2.351206|2.934284|3.000777|1.909690|1.710812|1.552773|1.541736|1.683371|1.892937|2.906592|5.030872|0.098204|4.477001|6.590997|10.686931|5.085297|3.899849|13.428408|7.909284|6.973698|11.026625|0.162717|14.013454|36.858105|
|17.592103|16.426413|7.107659|4.822969|3.844233|3.743905|4.601373|6.709860|8.915705|2.939918|2.560917|2.219015|3.075188|3.589944|1.995724|2.000209|1.769259|1.602320|1.601512|1.766452|2.528276|3.612625|0.084217|2.307846|2.305493|3.106091|2.607896|2.610035|2.054058|1.959028|1.760463|2.260358|0.042947|1.709524|1.886896|0.500000|
|17.572747|16.410516|6.945933|4.685506|3.743363|3.664596|4.532788|6.675695|8.873591|2.873776|2.562940|2.191082|2.977191|3.435714|1.916418|1.877522|1.664247|1.531211|1.553506|1.722765|2.607707|3.922513|0.092258|2.520352|2.616352|3.601398|3.066605|2.913940|2.392939|2.286451|2.040728|2.604107|0.049168|1.965661|2.178305|0.298103|0.500000|
|17.681366|16.971078|5.903450|4.428509|3.425825|3.165781|3.626052|4.900092|7.026978|2.542905|2.238564|1.971382|2.742555|3.165358|1.806426|1.804307|1.618748|1.482779|1.485241|1.624726|2.209134|3.233106|0.074780|2.142651|2.209849|2.977738|2.432235|2.342278|2.013594|1.920153|1.751104|2.275579|0.043472|1.725353|1.884589|0.299796|0.300017|0.500000|
|4.867641|13.489813|8.930501|17.753393|8.936091|5.592789|5.015766|5.655252|8.332231|4.112436|3.211124|2.831497|4.212029|5.329960|2.717475|2.701824|2.336149|2.095192|2.104436|2.361351|2.860228|4.165536|0.100910|2.867501|2.872125|3.487679|2.692448|2.683114|2.264705|2.022661|1.816283|2.423272|0.045703|1.924595|2.180769|0.121674|0.118184|0.121894|0.500000|
|3.334679|7.643561|5.644912|9.006415|17.754147|8.914147|5.725191|4.955559|9.583962|7.121383|4.779294|4.235940|6.818828|10.020482|4.120571|3.930313|3.173567|2.794641|2.863528|3.386671|3.768332|5.236960|0.127348|3.663877|3.384009|3.858368|2.912263|3.075654|2.422603|2.110780|1.870296|2.498378|0.046762|2.011658|2.328711|0.089439|0.087100|0.082509|0.215630|0.500000|
|7.308119|12.400576|8.796056|5.604571|4.959284|5.619180|8.996366|17.779302|17.093941|4.093025|3.572056|2.887378|3.855733|4.567305|2.378815|2.303438|1.980781|1.798780|1.835882|2.083635|3.666844|5.376669|0.132116|3.165913|3.082093|4.169854|3.741814|3.891319|2.619327|2.457531|2.125092|2.675935|0.049897|2.033917|2.314897|0.216269|0.221717|0.143790|0.123569|0.107689|0.500000|
|1.967663|3.822870|2.528848|2.722140|3.356534|4.039843|3.467690|2.773066|8.276738|5.837082|8.565060|17.803802|12.344373|8.086114|6.864120|4.783118|3.829834|3.772290|4.574872|6.559592|6.425412|6.246917|0.116732|4.496736|3.330526|3.920613|2.901593|3.567506|2.434598|2.165237|1.902641|2.493912|0.046625|1.969910|2.270715|0.055294|0.054836|0.049553|0.067961|0.095691|0.070440|0.500000|
|2.127572|4.248132|2.783040|3.176885|3.899519|4.058356|3.326027|2.828678|7.018217|4.994362|4.263288|4.977905|9.828316|9.780154|8.925648|17.758967|8.888851|5.633310|4.945998|5.635663|3.235551|3.785525|0.080872|2.631523|2.270644|2.738783|2.073104|2.332046|1.770177|1.607466|1.452215|1.928302|0.036685|1.513441|1.695068|0.061054|0.056210|0.054287|0.082297|0.119665|0.069952|0.120377|0.500000|
|1.695175|3.319225|2.082054|2.328244|2.675289|2.685756|2.328723|2.080657|5.009854|3.093940|2.869740|3.346942|5.695023|5.275314|5.672586|8.950179|17.735209|8.911373|5.647510|4.952533|2.366501|2.862681|0.059870|2.060825|1.830016|2.238137|1.663458|1.828125|1.484417|1.362270|1.252559|1.679382|0.032277|1.313899|1.445451|0.048329|0.044963|0.044254|0.062738|0.081806|0.052903|0.089202|0.214751|0.500000|
|1.462465|2.841803|1.766697|1.957586|2.233000|2.259676|1.980377|1.774490|4.332039|2.625158|2.580939|3.092603|4.928315|4.283997|4.972008|5.642187|8.913346|17.735439|8.921023|5.646757|2.189357|2.675835|0.054725|1.994040|1.773510|2.162848|1.573384|1.718514|1.450314|1.329030|1.231449|1.664829|0.032106|1.307257|1.429776|0.041193|0.039366|0.038376|0.052959|0.068113|0.045548|0.087523|0.123955|0.214867|0.500000|
|1.475328|2.871007|1.802001|1.994431|2.313167|2.392005|2.079499|1.832607|4.604736|2.873383|2.984524|3.757156|5.684871|4.592152|5.665136|4.943956|5.645368|8.912418|17.733343|8.936625|2.535383|3.087293|0.061743|2.382974|2.075855|2.489698|1.774930|1.952004|1.662703|1.505762|1.389937|1.886583|0.036216|1.494815|1.647606|0.041169|0.040258|0.038483|0.053326|0.070481|0.046965|0.112692|0.107427|0.124123|0.214852|0.500000|
|1.735074|3.413215|2.202658|2.458080|2.980766|3.213783|2.697565|2.283288|6.005990|4.194851|4.654163|6.707513|9.753808|6.754432|8.892887|5.625417|4.951798|5.645305|8.914186|17.719647|3.700019|4.350958|0.085623|3.428628|2.803946|3.244335|2.300497|2.602938|2.099338|1.859216|1.679805|2.263685|0.042832|1.812790|2.052671|0.048214|0.047741|0.044566|0.063985|0.090913|0.057661|0.210152|0.124005|0.107529|0.124182|0.215543|0.500000|
|2.632009|4.950603|3.383208|3.288209|3.875392|5.395144|5.789378|4.243887|18.830313|6.266451|8.859105|5.905370|6.163719|6.256364|3.434788|2.991725|2.482526|2.321048|2.513018|3.045264|17.691674|12.413056|0.218456|5.630185|4.164914|5.419993|4.777149|7.479116|3.130999|2.847060|2.370354|2.950218|0.054134|2.266954|2.668671|0.074781|0.076233|0.063697|0.077465|0.096772|0.112231|0.145126|0.085858|0.062951|0.057150|0.064106|0.088530|0.500000|
|2.206845|4.196421|2.793934|2.837740|3.372553|4.321312|4.147016|3.253942|11.091216|5.438997|8.907015|7.065448|6.535232|5.961299|3.687562|3.038106|2.554921|2.475149|2.792515|3.465129|17.624391|12.308128|0.182480|7.212071|4.661854|5.775601|4.536101|6.734113|3.337021|2.955108|2.469379|3.117354|0.057001|2.432696|2.892706|0.061590|0.063618|0.054686|0.069052|0.089166|0.084991|0.195379|0.083153|0.063451|0.060686|0.072375|0.106617|0.301363|0.500000|
|2.133559|4.102445|2.675021|2.760077|3.193216|3.746990|3.536333|2.969451|8.504989|4.236762|5.451820|4.686187|5.078709|4.862964|3.049542|2.540888|2.207506|2.190798|2.493761|3.013386|7.000113|12.464083|0.181978|17.619530|8.832378|9.449196|5.858707|7.101841|5.047273|3.992664|3.223230|4.142137|0.073401|3.395494|4.352910|0.057673|0.062349|0.053567|0.068739|0.086117|0.077096|0.127593|0.068700|0.055181|0.054582|0.066519|0.095477|0.147445|0.220189|0.500000|
|2.363088|4.718674|3.171840|3.449467|4.237168|4.947680|4.226100|3.430920|9.371310|5.807495|7.048048|5.813878|6.557149|6.528622|3.733611|3.031741|2.561576|2.506597|2.863795|3.581520|7.076593|12.399032|0.225086|17.652201|8.850391|7.647064|4.978716|5.659386|4.204311|3.309944|2.761000|3.654012|0.065683|3.058287|3.888941|0.063388|0.067899|0.058998|0.084972|0.117211|0.084915|0.142647|0.082014|0.063297|0.061414|0.074698|0.113144|0.143294|0.183312|0.300427|0.500000|
|2.186117|4.265928|2.711341|2.838935|3.146485|3.368088|3.167118|2.848132|7.021205|3.450299|3.772558|3.336574|4.061270|4.120377|2.551200|2.201816|1.952949|1.939607|2.167005|2.528225|4.138664|7.659739|0.144841|9.094139|17.693547|12.354183|5.673502|4.979290|7.278620|4.756430|3.893799|5.379406|0.092216|4.977957|7.515785|0.057330|0.064302|0.055687|0.072801|0.085950|0.073402|0.087920|0.059969|0.049533|0.049036|0.058336|0.078126|0.097646|0.113706|0.219873|0.215708|0.500000|
|2.729387|5.462682|3.569905|3.725986|4.101382|4.370149|4.146171|3.748468|8.744250|4.118242|4.205434|3.478148|4.342136|4.687558|2.650337|2.324713|2.025619|1.961553|2.147219|2.517942|4.531009|9.220865|0.204148|8.806092|17.518107|12.321420|6.938556|5.702048|6.338008|4.430115|3.556829|4.732586|0.082269|4.132456|5.794396|0.070271|0.081112|0.068230|0.093007|0.107455|0.094036|0.087215|0.064819|0.051729|0.049332|0.056653|0.075516|0.109064|0.113659|0.173073|0.215479|0.302123|0.500000|
|2.597204|4.672638|2.906204|2.689765|2.786113|3.175116|3.543026|3.364000|8.822750|3.006172|3.272290|2.719214|3.274360|3.419152|2.047123|1.852237|1.641821|1.586139|1.704735|1.945114|4.129598|7.656239|0.145591|4.975666|5.660225|12.286181|17.722236|9.015177|7.253582|7.530293|4.976132|5.364195|0.091994|3.878630|4.736585|0.068995|0.081481|0.064617|0.066823|0.070225|0.095908|0.071575|0.052322|0.042678|0.040487|0.045318|0.057382|0.115461|0.108663|0.130965|0.109292|0.126457|0.141846|0.500000|
|3.207823|5.974995|3.843492|3.519071|3.621555|4.133246|4.698537|4.495658|10.949758|3.666892|3.792455|3.027790|3.717825|4.039038|2.276276|2.059489|1.799716|1.717939|1.839413|2.121057|4.581939|9.397825|0.209097|5.816748|7.043380|12.422093|17.513205|8.858586|6.335878|5.377832|3.968633|4.715866|0.081986|3.652177|4.639715|0.083082|0.101797|0.077913|0.085244|0.088523|0.123530|0.076773|0.058758|0.046716|0.043541|0.048362|0.062123|0.124972|0.111766|0.134515|0.130406|0.142834|0.205462|0.304257|0.500000|
|2.883116|5.242506|3.464492|3.169828|3.441670|4.362670|5.210927|4.413001|15.663170|4.207291|4.818996|3.664227|4.236512|4.465614|2.530499|2.272343|1.958744|1.857367|1.992387|2.325853|7.075454|12.409780|0.226059|5.661035|4.956918|7.632432|8.874050|17.641224|4.201242|3.931305|3.077957|3.651049|0.065634|2.743520|3.281687|0.079667|0.088247|0.069399|0.075431|0.084163|0.125322|0.093718|0.065113|0.050601|0.046733|0.051963|0.067958|0.231114|0.165890|0.144513|0.127215|0.109352|0.128492|0.215455|0.216552|0.500000|
|2.324215|4.284151|2.768053|2.664564|2.943420|3.573746|3.816580|3.268453|10.278080|3.735079|4.603036|3.724740|4.151757|4.146893|2.519088|2.207758|1.926890|1.870445|2.050257|2.400488|7.018397|12.433287|0.181741|7.061927|5.793267|9.355609|8.794198|17.616993|5.015016|4.595339|3.501672|4.126566|0.073166|3.117721|3.799101|0.063670|0.069822|0.057566|0.065314|0.075399|0.089870|0.100202|0.061607|0.049274|0.047146|0.054281|0.072195|0.189238|0.202796|0.213081|0.144211|0.131085|0.132247|0.215142|0.173089|0.300019|0.500000|
|2.124335|3.805494|2.293776|2.171608|2.229757|2.442875|2.617481|2.531433|6.304834|2.366302|2.564730|2.245545|2.740868|2.806534|1.765692|1.604723|1.449649|1.420239|1.529165|1.715781|3.074850|5.224662|0.099046|3.850985|4.564856|9.543396|7.043796|5.033793|8.711261|17.828848|9.171751|7.868071|0.128988|5.016173|5.598187|0.056297|0.065653|0.054404|0.055584|0.057821|0.071730|0.060590|0.044842|0.037803|0.036622|0.041222|0.050865|0.084117|0.085120|0.108047|0.088458|0.115033|0.112449|0.270995|0.156675|0.123175|0.142473|0.500000|
|1.768157|3.158084|1.853434|1.780181|1.803797|1.910463|2.000836|1.972282|4.681998|1.859142|1.975525|1.793951|2.240282|2.279038|1.482931|1.362246|1.252425|1.238329|1.327565|1.461612|2.248103|3.603807|0.070057|2.767598|3.255840|5.700549|3.832442|3.099260|5.605739|8.939423|17.767659|12.591755|0.228253|5.812372|5.010524|0.046698|0.053880|0.046427|0.046735|0.047688|0.055615|0.048936|0.037860|0.032863|0.032282|0.036176|0.043194|0.061099|0.062917|0.078307|0.067500|0.089332|0.083512|0.122436|0.096405|0.078851|0.088085|0.218843|0.500000|
|1.714899|3.202534|1.891548|1.908772|1.957035|1.994938|1.978133|1.927301|4.409118|1.961128|2.046660|1.900822|2.422994|2.461654|1.622339|1.474381|1.362909|1.364485|1.479779|1.627804|2.205840|3.569483|0.070747|3.043142|3.876690|5.696654|3.273912|2.721870|5.606235|5.010783|5.811115|12.599720|0.228347|17.766359|8.934592|0.044631|0.050895|0.045410|0.051227|0.053409|0.052060|0.051596|0.040434|0.035507|0.035573|0.040672|0.048680|0.057170|0.061503|0.084027|0.078060|0.122311|0.101884|0.088997|0.086536|0.066933|0.074983|0.108733|0.128595|0.500000|
|2.032981|3.895877|2.375597|2.438274|2.564724|2.640956|2.567533|2.437417|5.657481|2.602587|2.735155|2.478765|3.120117|3.195095|2.032083|1.809567|1.640482|1.633066|1.791871|2.022384|2.962433|5.115594|0.101204|4.780602|7.310961|9.527793|4.631514|3.727009|8.716696|5.598364|5.016184|7.869089|0.128986|9.163905|17.829816|0.052693|0.060332|0.052802|0.064290|0.069887|0.064318|0.066131|0.049585|0.042256|0.041967|0.048731|0.061205|0.074220|0.081453|0.125617|0.119856|0.266485|0.184576|0.114547|0.121478|0.087192|0.099485|0.122096|0.108735|0.218733|0.500000|
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