Version2.1
2020-12-28T07:15:36Z
10.1021/jm300687e
Gaussian16
RevisionB.01
CFLINN
12-Nov-2020
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
DUDE CCc1c(c(n(n1)c2ccccc2)Oc3ccccc3)C[NH+](C[C@@H](COC(C)C)O)C(C)C C36316260
RHF
6-31G(d)
(6D,7F)
CCc1c(c(n(n1)c2ccccc2)Oc3ccccc3)C[NH+](C[C@@H](COC(C)C)O)C(C)C
C01[X(C27H38N3O3)]
207
C1
571
CCc1nn(c(c1C[NH+](C(C)C)C[C@@H](COC(C)C)O)Oc1ccccc1)c1ccccc1
CCc1nn(c(c1C[NH+](C(C)C)C[C@@H](COC(C)C)O)Oc1ccccc1)c1ccccc1
CCc1nn(c2ccccc2)c(Oc3ccccc3)c1C[NH+](C[C@H](O)COC(C)C)C(C)C
InChIKey=JISAFMFSJYIMHA-QHCPKHFHSA-O
InChI=1S/C27H37N3O3/c1-6-26-25(18-29(20(2)3)17-23(31)19-32-21(4)5)27(33-24-15-11-8-12-16-24)30(28-26)22-13-9-7-10-14-22/h7-16,20-21,23,31H,6,17-19H2,1-5H3/p+1/t23-/m0/s1
InChI=1/C27H37N3O3/c1-6-26-25(18-29(20(2)3)17-23(31)19-32-21(4)5)27(33-24-15-11-8-12-16-24)30(28-26)22-13-9-7-10-14-22/h7-16,20-21,23,31H,6,17-19H2,1-5H3/p+1/t23-/m0/s1/fC27H38N3O3/h29H/q+1
CCc1c(c(n(n1)c2ccccc2)Oc3ccccc3)C[NH+](C[C@@H](COC(C)C)O)C(C)C
C01[X(C27H38N3O3)]
207
C01
571
CCc1nn(c(c1C[NH+](C(C)C)C[C@@H](COC(C)C)O)Oc1ccccc1)c1ccccc1
CC[C]1[N][N@@]([C]([C]1C[NH](C(C)C)C[C@@H](COC(C)C)O)O[C]1[CH][CH][CH][CH][CH]1)[C]1[CH][CH][CH][CH][CH]1
CC[C]1[N]N([C]2[CH][CH][CH][CH][CH]2)[C](O[C]3[CH][CH][CH][CH][CH]3)[C]1C[NH](C[C@H](O)COC(C)C)C(C)C
InChIKey=QOABUXQTCDTAAI-QHCPKHFHSA-N
InChI=1S/C27H38N3O3/c1-6-26-25(18-29(20(2)3)17-23(31)19-32-21(4)5)27(33-24-15-11-8-12-16-24)30(28-26)22-13-9-7-10-14-22/h7-16,20-21,23,29,31H,6,17-19H2,1-5H3/t23-/m0/s1
InChI=1/C27H38N3O3/c1-6-26-25(18-29(20(2)3)17-23(31)19-32-21(4)5)27(33-24-15-11-8-12-16-24)30(28-26)22-13-9-7-10-14-22/h7-16,20-21,23,29,31H,6,17-19H2,1-5H3/t23-/m0/s1
3594.1352278618
-1432.26982
1-A
17072.2520
122
449
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|
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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
0.01958 0.03411 0.04143 0.06107 0.07591 0.08596 0.09850 0.10619 0.11572 0.12452 0.13016 0.13323 0.14470 0.14719 0.15312 0.15773 0.16396 0.16685 0.17405 0.17497 0.18539 0.19269 0.19603 0.20355 0.20798 0.20918 0.21156 0.21417 0.21750 0.21899 0.22473 0.22794 0.23226 0.23647 0.24020 0.24252 0.24573 0.24930 0.25202 0.25245 0.25904 0.26376 0.26470 0.26700 0.27289 0.27492 0.27674 0.28039 0.28629 0.29139 0.29719 0.30047 0.31004 0.31442 0.32119 0.32307 0.33863 0.33927 0.34075 0.34676 0.36017 0.36201 0.36321 0.37038 0.37631 0.39282 0.39684 0.40343 0.40625 0.41973 0.43490 0.43789 0.44362 0.46386 0.48672 0.50550 0.53549 0.55224 0.56111 0.56569 0.57197 0.57891 0.58095 0.60126 0.61491 0.62395 0.63033 0.63458 0.63849 0.65100 0.65649 0.66083 0.66308 0.66444 0.66981 0.67290 0.67770 0.68225 0.68681 0.68853 0.69936 0.70401 0.70575 0.71592 0.71830 0.72257 0.72671 0.72939 0.73377 0.73823 0.74045 0.74322 0.74593 0.74684 0.74994 0.75835 0.76363 0.76688 0.77026 0.77351 0.78502 0.78653 0.79171 0.80653 0.81324 0.81690 0.82194 0.82564 0.83736 0.84049 0.84416 0.85174 0.85745 0.86562 0.86868 0.87091 0.87782 0.88119 0.90274 0.90987 0.91153 0.92107 0.92569 0.93070 0.93532 0.94712 0.95203 0.95907 0.97422 0.98121 0.99392 1.00048 1.00442 1.00695 1.01072 1.01226 1.01583 1.01978 1.02280 1.02660 1.03523 1.03765 1.04117 1.04390 1.04908 1.05144 1.06057 1.06514 1.06994 1.07227 1.07578 1.08383 1.08586 1.08647 1.09027 1.09186 1.09574 1.09644 1.09999 1.10315 1.10811 1.11084 1.11373 1.12038 1.12507 1.13178 1.13282 1.13472 1.14000 1.14371 1.15210 1.15381 1.16296 1.16898 1.17106 1.17604 1.17796 1.18438 1.19492 1.19793 1.21072 1.21748 1.22420 1.22921 1.23609 1.23688 1.25743 1.26126 1.26537 1.27738 1.29355 1.29469 1.30727 1.31211 1.31466 1.32315 1.33327 1.33646 1.35257 1.36613 1.37616 1.38155 1.39452 1.40064 1.41527 1.43226 1.43790 1.45401 1.46396 1.47857 1.49907 1.50814 1.52674 1.53149 1.54281 1.55273 1.57041 1.57466 1.58508 1.59483 1.59796 1.60163 1.61070 1.62019 1.62453 1.62907 1.63028 1.64192 1.64967 1.66172 1.66412 1.67870 1.68318 1.68607 1.69057 1.70091 1.70361 1.71929 1.73183 1.74621 1.76079 1.77408 1.81860 1.82456 1.84073 1.84794 1.86245 1.87524 1.87971 1.90242 1.91539 1.92436 1.93584 1.95014 1.95541 1.96002 1.98246 1.98674 1.99470 1.99538 2.00999 2.01327 2.02881 2.03463 2.04250 2.04406 2.05004 2.06234 2.07285 2.08034 2.08746 2.09325 2.10123 2.11361 2.12084 2.12444 2.14858 2.15061 2.15473 2.16062 2.16579 2.17492 2.19381 2.19907 2.20207 2.20559 2.21441 2.22021 2.22382 2.23694 2.24270 2.24599 2.24746 2.25559 2.27408 2.29177 2.29838 2.31041 2.31108 2.32900 2.33267 2.34150 2.34323 2.35521 2.36159 2.36970 2.37143 2.37657 2.38027 2.38623 2.39286 2.40026 2.41138 2.42394 2.43211 2.43982 2.45841 2.46922 2.47343 2.47980 2.48205 2.48880 2.49719 2.50622 2.51178 2.51369 2.52288 2.52555 2.53295 2.54334 2.55269 2.55946 2.56694 2.57094 2.57891 2.59334 2.61152 2.62047 2.62395 2.65632 2.66917 2.67400 2.68031 2.68910 2.71220 2.71557 2.72787 2.75200 2.75655 2.76372 2.77458 2.79255 2.80177 2.81578 2.82001 2.83263 2.83751 2.85167 2.86481 2.87294 2.89406 2.89863 2.90692 2.91194 2.92317 2.92559 2.93632 2.95574 2.97786 2.97954 2.98331 3.00103 3.00381 3.00644 3.01707 3.02071 3.03217 3.04042 3.06316 3.07002 3.07916 3.12815 3.14873 3.18934 3.20409 3.20666 3.24108 3.28692 3.30629 3.34651 3.42657 3.48087 3.55349 3.62431 3.74009 3.77714 4.17747 4.30385 4.33111 4.35680 4.42706 4.44410 4.44626 4.45609 4.46848 4.48931 4.51082 4.52891 4.53876 4.54727 4.56683 4.61623 4.63360 4.64411 4.67267 4.67901 4.68392 4.70841 4.72608 4.76792 4.77529 4.83859 4.84351 4.87202 4.91712 5.01682 5.05188 5.08303 5.27668
11.54923
4.9991 2.8386 0.3908
5.7621
|XX|YY|ZZ|XY|XZ|YZ|
-153.3823 -149.2973 -179.6552 1.8117 -9.3282 2.8732
|XX|YY|ZZ|XY|XZ|YZ|
7.3959 11.4810 -18.8769 1.8117 -9.3282 2.8732
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
205.1840 52.7315 21.9639 -17.3882 -96.5743 -10.6950 25.5433 -1.7816 5.1872 10.3098
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
-12747.4638 -6351.7931 -1451.3816 47.9886 -423.5328 69.8157 101.2674 -5.3702 5.8653 -3022.2194 -2535.5191 -1306.1268 28.6462 77.8706 26.6531
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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|
13.9899 16.4209 21.8000 26.1958 32.1316 41.3934 44.4000 47.4804 56.0233 59.4410 72.3007 73.3141 91.6866 98.1532 107.0705 129.2275 136.2931 151.9887 185.9435 193.6040 203.4218 212.8033 225.2801 230.6225 235.8531 245.4847 259.9001 282.8558 286.2927 297.3478 309.9464 313.4541 326.3189 343.0625 369.5395 375.5403 400.7893 410.8425 433.2785 453.5834 458.3503 462.5549 488.2351 503.4560 509.2697 523.2842 531.7864 545.1744 560.8541 573.7472 590.9690 620.6282 632.2046 653.8569 671.5938 676.6888 684.5306 729.7176 767.2654 768.5412 783.3863 796.6173 814.5805 845.9030 852.9202 862.7814 872.1177 898.7196 906.2863 937.4205 940.7701 950.8243 971.2050 979.0072 1007.8335 1014.7788 1019.2624 1022.3099 1028.2194 1031.1920 1041.4565 1044.4937 1045.6472 1047.4639 1059.0741 1087.9197 1092.9476 1105.0500 1106.2253 1106.8655 1125.1804 1128.5309 1133.8612 1135.5893 1140.4135 1169.7409 1181.5570 1184.1451 1189.1694 1197.1154 1213.4391 1221.0947 1222.3002 1237.4305 1242.2850 1247.1545 1255.9742 1274.5918 1282.1787 1291.2525 1297.2170 1298.8648 1311.6055 1317.8665 1319.3863 1331.7031 1343.3190 1357.3653 1362.9893 1387.9808 1404.5849 1422.8231 1433.7527 1449.3845 1457.1248 1474.5116 1481.0081 1485.9090 1490.8574 1507.2286 1508.2570 1524.0501 1536.8802 1553.7385 1557.1151 1564.3295 1565.3059 1572.9739 1574.5002 1581.1558 1588.6924 1594.9832 1608.5113 1619.8873 1621.5677 1623.4058 1624.4665 1628.4883 1628.8525 1629.5322 1634.8799 1637.2563 1641.1376 1642.3778 1643.2488 1651.9337 1653.4112 1655.3049 1658.0410 1663.9895 1667.8842 1671.7390 1673.7177 1703.9829 1770.4341 1792.1897 1796.7111 1804.7219 1806.9040 3181.9186 3193.0056 3196.8097 3205.8352 3211.4577 3217.2602 3218.6129 3227.0707 3235.5702 3248.2667 3264.2811 3276.8480 3283.7698 3283.9640 3286.6308 3288.0964 3292.4316 3293.9680 3296.3097 3297.2631 3298.5449 3314.8588 3328.8350 3353.6844 3356.3293 3373.1354 3374.8764 3377.4637 3381.4497 3383.5647 3390.7130 3395.3230 3396.5342 3404.6918 3405.5430 3410.3624 3705.8701 4056.1284
4.0910 5.1343 2.8220 4.9289 4.2106 3.8110 3.0438 3.3525 4.2483 3.7114 3.5631 4.2039 3.1773 3.4123 3.4020 4.6652 3.6779 3.3598 3.4873 2.2586 2.9491 2.3648 1.3492 1.9662 1.0846 2.0480 1.2986 1.5893 1.9393 3.4269 2.7973 3.8235 3.5311 2.4122 3.9648 4.8458 3.0703 2.9469 2.2813 4.2208 3.1051 3.0143 3.1124 3.4337 1.7968 2.2094 1.6169 3.7816 3.1254 2.5556 3.0997 6.4518 2.9218 4.5655 4.4584 6.3103 4.6540 5.8474 2.1833 2.5200 3.6613 4.8913 5.4949 1.7889 1.4433 1.4937 2.7711 2.7951 4.5718 2.7815 1.6061 1.2524 2.8793 2.5224 2.4800 1.5928 1.4494 1.3932 1.4979 1.2778 1.4923 2.2318 2.4734 1.5570 2.2038 5.7196 6.1454 1.4719 2.2315 1.5483 2.1305 2.2915 1.3415 1.3342 2.0852 2.1908 1.6929 1.7013 1.7822 2.0309 2.3364 2.2791 2.2452 2.0301 2.3289 1.8007 3.1776 2.6117 2.5947 1.2017 2.6015 1.1609 1.8996 2.9975 2.1726 1.9357 1.6887 2.8099 1.2848 1.4579 1.1138 1.1533 1.1387 2.3687 1.2112 1.3576 1.4871 1.4611 1.2711 1.3378 1.3222 1.2686 1.4947 1.3738 2.0613 1.2406 1.4213 1.2623 1.2757 1.3449 1.3154 1.2764 1.2210 1.6495 1.6791 1.2273 2.0297 1.0592 1.1213 1.0577 1.1971 1.2505 1.0807 1.0628 1.1792 1.1724 1.0612 1.2018 1.3189 2.0982 1.2640 1.1514 2.3948 6.6917 8.1175 5.6227 5.9068 5.8553 5.2860 1.0701 1.0843 1.0782 1.0420 1.0378 1.0668 1.0380 1.0414 1.0399 1.0997 1.0965 1.1027 1.0672 1.1018 1.0974 1.1041 1.0963 1.1031 1.0796 1.1012 1.0967 1.1021 1.1024 1.1048 1.0920 1.0880 1.0879 1.0983 1.0906 1.0916 1.0933 1.0949 1.0963 1.0967 1.0991 1.0966 1.0781 1.0657
0.0005 0.0008 0.0008 0.0020 0.0026 0.0038 0.0035 0.0045 0.0079 0.0077 0.0110 0.0133 0.0157 0.0194 0.0230 0.0459 0.0403 0.0457 0.0710 0.0499 0.0719 0.0631 0.0403 0.0616 0.0355 0.0727 0.0517 0.0749 0.0937 0.1785 0.1583 0.2213 0.2215 0.1673 0.3190 0.4027 0.2906 0.2931 0.2523 0.5116 0.3843 0.3800 0.4371 0.5128 0.2746 0.3565 0.2694 0.6622 0.5792 0.4957 0.6378 1.4642 0.6881 1.1500 1.1848 1.7025 1.2849 1.8345 0.7573 0.8770 1.3238 1.8288 2.1482 0.7542 0.6186 0.6551 1.2418 1.3301 2.2124 1.4401 0.8375 0.6671 1.6001 1.4244 1.4842 0.9664 0.8872 0.8579 0.9331 0.8005 0.9537 1.4345 1.5934 1.0065 1.4564 3.9885 4.3251 1.0590 1.6089 1.1176 1.5892 1.7194 1.0162 1.0137 1.5978 1.7662 1.3925 1.4055 1.4849 1.7148 2.0269 2.0022 1.9763 1.8315 2.1176 1.6501 2.9533 2.4999 2.5132 1.1805 2.5793 1.1539 1.9254 3.0673 2.2283 2.0226 1.7954 3.0503 1.4063 1.6548 1.2946 1.3755 1.3791 2.9317 1.5151 1.7391 1.9218 1.9007 1.6645 1.7906 1.7721 1.7361 2.0801 1.9540 2.9447 1.7886 2.0517 1.8401 1.8634 1.9810 1.9560 1.9131 1.8613 2.5502 2.6013 1.9057 3.1558 1.6550 1.7528 1.6548 1.8851 1.9750 1.7149 1.6891 1.8761 1.8849 1.7093 1.9401 2.1363 3.4229 2.0718 1.8959 3.9527 11.4477 14.9911 10.6404 11.2347 11.2363 10.1683 6.3832 6.5133 6.4918 6.3096 6.3061 6.5056 6.3356 6.3897 6.4144 6.8367 6.8842 6.9763 6.7804 7.0011 6.9844 7.0332 7.0021 7.0522 6.9116 7.0540 7.0306 7.1351 7.1975 7.3210 7.2478 7.2934 7.3008 7.3818 7.3473 7.3629 7.4056 7.4366 7.4514 7.4900 7.5105 7.5146 8.7235 10.3303
0.1582 0.4256 0.2832 0.0260 0.1366 0.6906 0.1966 0.0096 0.3702 0.2300 1.4353 2.0901 2.3638 0.9514 2.4308 0.4844 4.7441 0.1963 3.7323 1.2560 1.4420 0.2007 0.2160 1.7106 0.1084 0.6727 0.3265 1.0431 0.3710 1.5635 0.0537 1.4736 0.5394 1.3675 2.2024 3.3121 2.4891 1.1291 1.1921 4.3557 1.5777 0.0173 10.2745 16.0740 46.0406 1.7373 83.2522 5.7307 4.9844 2.1011 11.7772 4.4108 5.9120 5.5891 6.1552 0.4009 7.0640 10.3814 29.8499 10.8455 8.3509 1.3651 0.0108 27.2524 109.2521 8.5647 27.6107 9.9222 23.1656 15.3712 9.2085 0.5659 15.4042 6.2499 9.7482 21.6821 18.0130 19.3333 1.7477 20.0869 3.1828 49.9594 25.2553 6.9167 31.3150 3.3330 2.4616 5.1094 30.0405 10.9635 5.2238 1.8561 1.3680 0.0995 15.5374 17.2002 6.3660 5.7656 15.5198 6.4271 18.1205 2.1583 1.8985 9.4645 49.4345 53.1323 4.7557 44.8970 112.8743 23.8403 116.0073 0.2871 9.8453 18.1806 75.3476 46.6931 1.6765 78.4941 27.5333 4.3597 11.9868 31.8685 49.5179 44.6672 28.3923 2.4994 2.6317 62.7056 27.7547 21.9337 15.6690 30.0855 95.0750 33.9199 38.0134 3.1662 9.7668 33.9654 11.3462 24.0593 11.4922 23.3664 12.0469 31.4038 36.1904 8.7126 3.2061 0.2740 5.0703 0.6308 22.2342 21.3734 1.6192 5.5900 4.6639 13.8357 4.8584 32.5034 13.5812 158.7671 19.4955 13.5554 103.6045 146.1913 203.0941 18.1417 37.0532 16.3364 38.1802 8.5496 4.4839 71.2417 31.8337 19.6081 45.2569 7.0764 12.2848 6.8546 52.0488 19.6816 44.3501 4.6264 3.8416 37.9631 36.9549 7.5935 58.7468 7.8304 39.2374 19.0986 12.1277 9.3827 5.6631 1.8276 0.5361 3.5327 6.4143 1.9554 7.5649 8.0499 23.2522 7.2602 6.7891 5.5423 1.4698 82.7125 169.7724
0.9383 0.4269 0.2336 2.2382 2.7708 8.7738 0.1643 0.1721 0.9715 6.4761 0.6108 0.0876 0.3996 0.5322 0.8911 1.6101 0.5275 0.5552 0.2242 0.2986 3.8129 1.6986 0.2591 1.5306 0.0671 6.1033 0.7893 1.3176 1.8304 0.6656 0.4858 0.2943 0.4145 1.2563 1.9903 3.7746 2.3767 0.7383 0.9860 0.5421 1.1334 0.0986 1.0944 1.1333 0.6170 0.5453 1.5789 3.8441 1.6046 1.3721 0.9676 2.9071 0.2655 5.3741 1.9193 3.7996 2.6146 1.2623 1.2339 1.0484 2.9407 7.6580 4.3761 1.8362 0.2938 1.7472 6.8846 7.0241 3.8256 3.5356 2.2921 2.8240 6.0246 2.6556 5.5250 4.9371 2.3067 3.0216 5.6958 3.0683 5.9500 3.6532 12.7004 6.1564 8.9215 20.8646 37.4836 3.1213 6.4924 1.2571 6.4038 6.1667 0.2466 0.5111 5.7661 3.5312 0.8413 0.3026 4.5638 8.4749 1.0383 6.5401 6.7279 2.3254 2.4278 2.7655 0.8474 7.2754 4.8077 4.3265 7.8352 4.1724 1.4758 1.8588 5.7280 2.4503 2.2720 5.9193 5.9776 5.5169 11.3779 2.3021 12.0929 20.7586 7.2602 3.3519 10.1468 8.0124 0.8900 2.5499 6.5887 6.1658 31.6428 16.4372 68.6442 2.7835 6.9053 3.2788 3.4451 2.3305 3.6785 8.7979 9.6271 4.2640 6.4825 12.3844 3.2224 2.1875 19.2277 27.9437 12.3529 16.9681 4.8430 27.4250 8.6583 11.2862 2.4395 0.6181 10.8027 0.3390 7.8019 7.5732 10.6859 62.0746 5.9062 14.4146 6.8104 8.1810 114.1513 38.4034 67.0030 38.4843 76.6087 25.3356 93.1074 185.0377 83.8865 130.6238 36.2147 97.8756 43.0034 9.7197 17.5366 105.0893 51.1198 47.4897 144.3252 148.8825 59.3986 69.6725 66.2415 40.3900 31.7472 37.2215 37.8841 20.1266 32.7816 84.2901 111.3566 50.8012 104.2804 13.6390 77.5497 234.1902 139.4417 62.7104 68.5981
0.7338 0.7271 0.7087 0.7445 0.7304 0.7101 0.7473 0.7478 0.7375 0.7496 0.7495 0.7241 0.7328 0.7497 0.7483 0.7335 0.7490 0.1432 0.7500 0.4135 0.6890 0.2162 0.1187 0.7102 0.4098 0.6867 0.2169 0.5704 0.7478 0.5844 0.7496 0.5615 0.4295 0.7470 0.4842 0.1481 0.1173 0.7380 0.1208 0.1275 0.3334 0.6159 0.6911 0.1459 0.6944 0.4034 0.7218 0.2760 0.7498 0.7349 0.3976 0.5207 0.2367 0.4048 0.7429 0.6687 0.7004 0.4467 0.6080 0.7043 0.3266 0.1854 0.1128 0.0840 0.2360 0.2715 0.0752 0.2383 0.3467 0.7063 0.7114 0.4696 0.7499 0.5249 0.6007 0.4500 0.3466 0.1467 0.7140 0.6744 0.7241 0.6492 0.1202 0.6612 0.5667 0.0985 0.0968 0.1837 0.1840 0.3417 0.1027 0.2041 0.1359 0.5301 0.7480 0.6870 0.2413 0.5398 0.2219 0.0839 0.7167 0.6785 0.3206 0.6291 0.5111 0.2331 0.4883 0.4211 0.3585 0.6550 0.6789 0.2677 0.5544 0.3081 0.1516 0.6668 0.1784 0.4407 0.6596 0.3279 0.6185 0.7443 0.7009 0.1496 0.4523 0.2714 0.1442 0.6024 0.7326 0.7382 0.6804 0.7478 0.6528 0.4552 0.5878 0.6415 0.6854 0.7330 0.7239 0.7449 0.7388 0.3822 0.4945 0.4537 0.7478 0.7020 0.5729 0.7389 0.6972 0.7488 0.7458 0.7073 0.7212 0.7423 0.7489 0.7410 0.4944 0.5905 0.7215 0.7218 0.7304 0.6691 0.6784 0.1350 0.7432 0.7067 0.7207 0.6754 0.4469 0.1310 0.3767 0.4931 0.0758 0.0904 0.1513 0.0085 0.0496 0.0246 0.2374 0.6267 0.7500 0.5330 0.7129 0.3567 0.7389 0.6779 0.6257 0.1432 0.4222 0.7461 0.6959 0.7177 0.7345 0.0589 0.7058 0.7353 0.4627 0.7434 0.7498 0.5267 0.3082 0.7498 0.1242 0.1090 0.1177 0.2638 0.2569
0.8465 0.8420 0.8295 0.8535 0.8442 0.8305 0.8554 0.8557 0.8489 0.8569 0.8568 0.8400 0.8458 0.8569 0.8560 0.8463 0.8565 0.2505 0.8571 0.5851 0.8159 0.3556 0.2123 0.8306 0.5814 0.8143 0.3565 0.7264 0.8557 0.7377 0.8569 0.7192 0.6009 0.8552 0.6525 0.2580 0.2099 0.8493 0.2155 0.2261 0.5001 0.7623 0.8173 0.2546 0.8196 0.5749 0.8384 0.4327 0.8570 0.8472 0.5690 0.6848 0.3828 0.5763 0.8525 0.8015 0.8238 0.6175 0.7562 0.8265 0.4924 0.3128 0.2027 0.1549 0.3819 0.4271 0.1398 0.3849 0.5149 0.8278 0.8313 0.6391 0.8571 0.6884 0.7506 0.6207 0.5147 0.2559 0.8331 0.8056 0.8400 0.7873 0.2146 0.7961 0.7235 0.1793 0.1766 0.3104 0.3108 0.5094 0.1863 0.3390 0.2394 0.6929 0.8558 0.8145 0.3888 0.7011 0.3631 0.1548 0.8350 0.8085 0.4855 0.7724 0.6765 0.3780 0.6562 0.5926 0.5278 0.7916 0.8088 0.4224 0.7134 0.4710 0.2633 0.8001 0.3028 0.6118 0.7949 0.4938 0.7643 0.8534 0.8242 0.2603 0.6229 0.4269 0.2521 0.7518 0.8457 0.8494 0.8098 0.8557 0.7899 0.6256 0.7404 0.7816 0.8133 0.8459 0.8399 0.8538 0.8498 0.5530 0.6617 0.6242 0.8557 0.8249 0.7285 0.8499 0.8216 0.8564 0.8544 0.8285 0.8380 0.8521 0.8564 0.8512 0.6617 0.7426 0.8382 0.8384 0.8442 0.8017 0.8084 0.2380 0.8527 0.8282 0.8377 0.8063 0.6178 0.2316 0.5472 0.6605 0.1410 0.1658 0.2629 0.0169 0.0945 0.0481 0.3836 0.7705 0.8571 0.6954 0.8324 0.5259 0.8498 0.8081 0.7698 0.2505 0.5937 0.8546 0.8207 0.8356 0.8470 0.1112 0.8275 0.8474 0.6327 0.8528 0.8570 0.6900 0.4712 0.8570 0.2210 0.1966 0.2106 0.4175 0.4088
298.150
1.00000
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71
6 6 6 6 6 7 7 6 6 6 6 6 6 8 6 6 6 6 6 6 6 7 1 6 6 1 6 8 6 6 6 8 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 1.00783 12.00000 12.00000 1.00783 12.00000 15.99491 12.00000 12.00000 12.00000 15.99491 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783
10631.9844 20901.7059 28091.1897
0.99978 -0.02070 -0.00396 0.02072 0.99977 0.00507 0.00386 -0.00515 0.99998
1
0.00815 0.00414 0.00308
0.16975 0.08634 0.06425
20.13 23.63 31.37 37.69 46.23 59.56 63.88 68.31 80.61 85.52 104.02 105.48 131.92 141.22 154.05 185.93 196.10 218.68 267.53 278.55 292.68 306.18 324.13 331.81 339.34 353.20 373.94 406.97 411.91 427.82 445.94 450.99 469.50 493.59 531.68 540.32 576.65 591.11 623.39 652.61 659.46 665.51 702.46 724.36 732.73 752.89 765.12 784.38 806.94 825.49 850.27 892.95 909.60 940.75 966.27 973.60 984.89 1049.90 1103.92 1105.76 1127.12 1146.15 1172.00 1217.07 1227.16 1241.35 1254.78 1293.06 1303.94 1348.74 1353.56 1368.02 1397.35 1408.57 1450.05 1460.04 1466.49 1470.88 1479.38 1483.66 1498.42 1502.79 1504.45 1507.07 1523.77 1565.27 1572.51 1589.92 1591.61 1592.53 1618.88 1623.70 1631.37 1633.86 1640.80 1683.00 1700.00 1703.72 1710.95 1722.38 1745.87 1756.88 1758.62 1780.39 1787.37 1794.38 1807.07 1833.85 1844.77 1857.82 1866.41 1868.78 1887.11 1896.12 1898.30 1916.02 1932.74 1952.95 1961.04 1996.99 2020.88 2047.13 2062.85 2085.34 2096.48 2121.49 2130.84 2137.89 2145.01 2168.57 2170.05 2192.77 2211.23 2235.48 2240.34 2250.72 2252.13 2263.16 2265.35 2274.93 2285.77 2294.83 2314.29 2330.66 2333.07 2335.72 2337.25 2343.03 2343.56 2344.53 2352.23 2355.65 2361.23 2363.02 2364.27 2376.76 2378.89 2381.61 2385.55 2394.11 2399.71 2405.26 2408.11 2451.65 2547.26 2578.56 2585.07 2596.59 2599.73 4578.07 4594.02 4599.50 4612.48 4620.57 4628.92 4630.87 4643.04 4655.26 4673.53 4696.57 4714.65 4724.61 4724.89 4728.73 4730.84 4737.07 4739.29 4742.65 4744.03 4745.87 4769.34 4789.45 4825.20 4829.01 4853.19 4855.69 4859.42 4865.15 4868.19 4878.48 4885.11 4886.86 4898.59 4899.82 4906.75 5331.92 5835.86
0.664390
0.696378
0.697322
0.596319
-1431.605430
-1431.573442
-1431.572498
-1431.673501
3.387657D-04
MUNgauss
RevisionA2.0
retrievium
28-Dec-2020
DUDE CCc1c(c(n(n1)c2ccccc2)Oc3ccccc3)C[NH+](C[C@@H](COC(C)C)O)C(C)C C36316260
RHF
6-31G(d)
(6D,10F)
C1
452.291317
|X|Y|Z|
103.568431 71.977029 34.133786
63.367795
18
|36.858105|
|12.420602|36.858105|
|7.533584|12.669086|36.858105|
|5.578256|7.199482|13.374689|36.858105|
|4.302065|5.189655|8.689815|13.909164|36.858105|
|4.356533|5.353470|8.964875|8.683801|14.284851|53.358707|
|5.706728|7.842293|14.674233|8.506984|8.657216|19.288640|53.358707|
|3.418309|3.956814|5.477801|5.300504|7.634138|18.162233|10.788348|36.858105|
|3.078685|3.618925|4.620557|4.209515|5.295469|10.710917|8.898957|13.750033|36.858105|
|2.556596|2.885571|3.474133|3.261716|3.967961|7.032482|6.102849|7.976086|13.772235|36.858105|
|2.352894|2.570711|3.080927|3.005387|3.703450|6.192400|5.194611|6.902892|7.929162|13.738800|36.858105|
|2.497008|2.686834|3.303596|3.338821|4.289944|7.007814|5.509303|7.973557|6.865005|7.942093|13.759293|36.858105|
|2.979615|3.249870|4.242919|4.381548|6.148799|10.635963|7.313661|13.762015|7.901406|6.866018|7.929659|13.750477|36.858105|
|3.384370|3.839766|5.423667|7.824540|14.197756|10.990542|7.441527|6.387221|4.574788|3.706787|3.661869|4.414756|6.167424|73.516695|
|2.826912|3.252526|4.311037|5.615384|8.039587|8.244159|6.024079|5.523843|4.390455|3.690854|3.631674|4.197819|5.320241|24.487401|36.858105|
|2.400689|2.660453|3.330557|4.132815|5.312090|5.952468|4.638086|4.303354|3.574280|3.223261|3.333743|3.897926|4.566710|14.479239|13.750011|36.858105|
|2.092263|2.322495|2.806144|3.329448|4.010163|4.779429|3.911309|3.549270|3.158333|2.948984|3.031620|3.369385|3.686422|9.372120|7.982758|13.783299|36.858105|
|2.060968|2.336117|2.796025|3.237952|3.799673|4.661929|3.905905|3.452820|3.223267|2.997530|2.964441|3.138541|3.393371|8.173753|6.893678|7.914272|13.709971|36.858105|
|2.313802|2.707935|3.307076|3.822778|4.511642|5.556683|4.636675|4.003862|3.789123|3.367405|3.174264|3.297031|3.680510|9.202406|7.981883|6.873853|7.961159|13.791449|36.858105|
|2.761029|3.304253|4.299928|5.240766|6.721407|7.748255|6.044316|5.217671|4.596915|3.802639|3.529605|3.788797|4.561172|13.912794|13.779194|7.895015|6.859011|7.900562|13.689212|36.858105|
|5.000178|5.751891|7.237482|12.745478|7.407890|7.108300|7.032585|3.806422|3.184692|2.617591|2.471758|2.732999|3.400834|10.895155|4.817031|3.842429|3.164389|3.047533|3.471672|4.449453|36.858105|
|3.641706|4.229675|5.071915|7.529244|5.968290|5.903033|5.556558|3.395885|2.929509|2.460697|2.332333|2.549771|3.082509|10.329850|5.277390|4.276293|3.618935|3.545629|4.053972|5.067969|12.457061|53.358707|
|3.441744|4.136376|5.232603|7.813203|6.919329|6.655591|5.990146|3.817328|3.285526|2.724333|2.559398|2.789866|3.399992|12.302217|6.779813|5.063674|4.243259|4.258189|5.128974|6.859484|9.296532|25.741946|0.500000|
|3.039113|3.302123|3.865434|5.354388|4.880881|4.963190|4.519032|3.025874|2.594219|2.248460|2.194980|2.439469|2.900877|9.674594|5.053452|4.579044|3.845989|3.553883|3.761849|4.442248|7.652595|17.215209|0.261563|36.858105|
|2.478770|2.706854|3.100116|3.977590|3.867094|4.175467|3.786264|2.675027|2.360745|2.093048|2.053065|2.250539|2.592987|7.898633|4.683820|4.616365|4.223733|3.952388|3.989705|4.314445|4.911394|10.152576|0.196770|12.505584|36.858105|
|2.428066|2.714861|3.164808|4.036118|4.074115|4.418843|3.940239|2.859267|2.542708|2.249417|2.192462|2.386466|2.743738|8.477052|5.506117|5.382539|5.120570|4.972613|5.056222|5.306493|4.649334|9.602959|0.218116|8.845499|17.493473|0.500000|
|2.189330|2.324435|2.644663|3.290388|3.335913|3.705190|3.323773|2.457985|2.165091|1.963196|1.969915|2.182975|2.470950|7.054772|4.174718|4.575050|4.261063|3.725742|3.498522|3.661044|3.854489|6.729308|0.133386|7.621852|12.476323|0.248516|36.858105|
|1.918726|2.043406|2.283676|2.739346|2.783089|3.204124|2.908486|2.171568|1.959418|1.802718|1.806636|1.968950|2.177624|5.732293|3.515732|3.904126|3.969442|3.611448|3.294089|3.251513|3.108885|5.323596|0.108282|5.183486|8.195943|0.203076|13.710890|73.516695|
|1.716315|1.799633|1.989265|2.332730|2.386912|2.812124|2.564334|1.941154|1.762201|1.646356|1.668797|1.818239|1.977512|4.877850|2.942780|3.333477|3.430263|3.080023|2.762498|2.706692|2.595761|4.195162|0.084956|3.910315|5.197235|0.132530|7.926319|23.812714|36.858105|
|1.558014|1.637566|1.782682|2.047343|2.074656|2.490799|2.303396|1.729349|1.597526|1.501851|1.512457|1.622848|1.744854|4.131317|2.504813|2.766376|2.923655|2.752555|2.492138|2.389202|2.258912|3.629014|0.073717|3.196437|4.144829|0.109798|5.227395|14.378316|12.542343|36.858105|
|1.651839|1.730455|1.933564|2.253917|2.374273|2.827120|2.539819|1.993409|1.806163|1.708495|1.757613|1.928175|2.071418|4.955587|3.037580|3.630258|3.839065|3.292987|2.831106|2.738328|2.427912|3.813259|0.079098|3.453928|4.293304|0.116411|6.199024|13.934025|12.504223|7.538589|36.858105|
|2.333904|2.533987|2.780343|3.405111|3.187512|3.582501|3.366738|2.308458|2.086869|1.863435|1.813352|1.953885|2.215377|6.129868|3.581869|3.485131|3.328570|3.261571|3.335287|3.493416|4.246084|8.366040|0.153933|8.028199|13.649334|0.258325|7.958433|12.763542|4.851542|4.254485|3.769029|73.516695|
|3.354141|3.931712|4.251972|5.316631|4.286123|4.729134|4.709145|2.828703|2.561274|2.185471|2.047383|2.178067|2.548134|7.214552|3.940298|3.345345|3.033535|3.109702|3.564331|4.115221|7.388358|16.919195|0.260359|7.430223|6.149031|0.164208|4.158161|6.375991|2.853459|2.584019|2.530588|11.431890|36.858105|
|3.294716|3.613403|3.641661|4.298809|3.471627|3.965290|4.043059|2.418735|2.201139|1.910585|1.808470|1.924825|2.222615|5.854681|3.110666|2.758476|2.517235|2.527815|2.787928|3.133179|6.083901|10.207273|0.157604|6.084947|5.043372|0.124359|3.747101|5.816776|2.696599|2.471252|2.352267|10.344106|12.506587|36.858105|
|3.603359|4.569172|4.762671|5.379399|4.274474|4.997237|5.226112|2.966417|2.770608|2.328241|2.123723|2.210037|2.575547|6.740696|3.720380|3.068620|2.823814|2.999448|3.591741|4.159227|6.229280|10.380389|0.206160|4.926692|4.325915|0.124624|3.223174|5.140386|2.383860|2.205872|2.177762|7.798609|12.493560|7.484559|36.858105|
|17.535464|8.720351|6.763338|5.867357|4.388658|5.661092|6.830414|3.253723|2.859628|2.400741|2.253114|2.433658|2.919440|6.288245|2.903983|2.487870|2.148251|2.088788|2.319146|2.771263|5.813252|5.462043|0.101608|3.395733|2.689852|0.071761|2.376181|3.650408|1.833054|1.650558|1.752349|4.493069|3.613036|3.656928|3.685914|0.500000|
|17.582046|8.793676|6.851575|5.077511|4.243256|6.161000|8.105640|3.646374|3.263500|2.721044|2.518133|2.684630|3.206455|5.964312|2.778043|2.376759|2.063020|2.016739|2.247097|2.677949|4.330964|4.417680|0.087024|2.794880|2.309295|0.063192|2.079884|3.247450|1.649080|1.493789|1.606126|3.821664|2.928770|2.840339|3.103464|0.301660|0.500000|
|17.571137|8.798692|5.502316|4.339609|3.486633|4.821727|6.096952|2.907815|2.700733|2.294045|2.112191|2.209089|2.567300|5.073076|2.459113|2.125379|1.885361|1.870669|2.087353|2.434277|4.105104|4.328709|0.083295|2.695684|2.250185|0.061119|1.997575|3.154688|1.597911|1.465515|1.531875|3.843259|3.061455|3.096377|3.324472|0.301740|0.301311|0.500000|
|8.827785|17.538195|8.906329|6.591379|4.650677|6.134913|8.009554|3.433432|3.187558|2.594005|2.324392|2.417348|2.876002|6.396723|3.142842|2.588255|2.290587|2.328782|2.708008|3.255626|6.047076|6.275168|0.122125|3.472011|2.851427|0.079084|2.396191|3.762332|1.848405|1.692634|1.753611|4.854438|4.588304|4.259239|5.650010|0.208982|0.173065|0.213162|0.500000|
|8.845983|17.596727|9.067182|5.529505|4.481814|6.780370|10.272675|3.901358|3.768569|3.006908|2.616945|2.663295|3.150763|6.064029|2.985884|2.465586|2.188703|2.229251|2.592354|3.104023|4.433530|4.819789|0.098907|2.841422|2.411550|0.068056|2.096039|3.328738|1.662028|1.526018|1.608852|4.039761|3.380095|3.097857|4.019955|0.172525|0.211848|0.212809|0.303996|0.500000|
|3.243276|3.976145|4.965713|4.278913|5.026130|9.877391|9.635831|8.932132|17.753718|8.890185|5.635734|4.950837|5.639333|7.406516|4.038156|3.253567|2.930312|3.074308|3.712498|4.467777|3.228752|4.046004|0.092620|2.563988|2.333653|0.069918|2.104341|3.404539|1.712936|1.565900|1.734538|3.721196|2.663706|2.277658|2.980120|0.081905|0.093996|0.079660|0.097458|0.119423|0.500000|
|2.358187|2.661248|3.089901|2.867813|3.347042|5.701496|5.262090|5.666562|8.946802|17.730278|8.908530|5.647448|4.949416|5.560109|3.167517|2.811378|2.647649|2.748147|3.080960|3.354778|2.354648|3.045022|0.068407|2.041796|1.922259|0.057385|1.801556|2.975913|1.534862|1.414774|1.587648|3.084546|2.031677|1.787224|2.187524|0.061132|0.069255|0.059767|0.067248|0.078360|0.214656|0.500000|
|2.089851|2.254741|2.628511|2.570730|3.071814|4.927899|4.292804|4.968469|5.644362|8.912141|17.729710|8.919623|5.643879|5.474945|3.101427|2.944011|2.755912|2.703245|2.828473|3.034434|2.172406|2.819669|0.062623|1.971694|1.867928|0.055246|1.810746|2.985768|1.567504|1.430601|1.659329|2.959430|1.843758|1.644819|1.906330|0.055753|0.061936|0.052808|0.057245|0.063959|0.123965|0.214765|0.500000|
|2.277379|2.398383|2.883454|2.962591|3.702457|5.679313|4.616579|5.665961|4.948824|5.646369|8.914151|17.729358|8.939687|7.021834|3.776010|3.713067|3.244597|2.946153|2.984673|3.336166|2.508673|3.210987|0.070826|2.312373|2.151976|0.062864|2.131789|3.430304|1.806114|1.608069|1.938600|3.324277|2.020970|1.808037|2.020237|0.062418|0.067919|0.056430|0.060536|0.065554|0.107505|0.124119|0.214870|0.500000|
|3.044469|3.229409|4.219259|4.601840|6.518418|9.735968|6.808040|8.910647|5.632259|4.951128|5.642272|8.905126|17.748731|12.608741|5.559071|4.928827|3.788890|3.342071|3.529598|4.397158|3.655149|4.446957|0.098500|3.162242|2.774541|0.080264|2.684119|4.126011|2.111646|1.836346|2.219079|4.154019|2.632921|2.316640|2.588145|0.085114|0.090876|0.072287|0.079763|0.084567|0.124178|0.107512|0.124110|0.215280|0.500000|
|2.364534|2.550089|3.156721|3.903143|4.935411|5.555977|4.377391|4.036063|3.294363|3.017590|3.213121|3.884904|4.536495|13.422155|8.949832|17.734142|8.865731|5.621189|4.954173|5.641885|3.702892|5.395556|0.123361|4.458568|4.364033|0.131753|4.637235|6.847249|3.403080|2.758631|3.802635|5.884464|3.087527|2.635669|2.788919|0.068856|0.065611|0.058094|0.068386|0.065286|0.082467|0.072928|0.079508|0.106721|0.144884|0.500000|
|1.898650|2.071462|2.450407|2.858172|3.351852|4.070711|3.407041|3.056136|2.753610|2.637018|2.764129|3.067492|3.251368|7.585598|5.670663|8.956871|17.728392|8.901872|5.656344|4.945657|2.768901|4.253953|0.098013|3.415604|3.818641|0.123297|4.112462|7.077173|3.609700|3.067760|4.298677|5.481441|2.677438|2.287271|2.475599|0.054319|0.052200|0.047905|0.056788|0.054404|0.070939|0.066491|0.071350|0.084522|0.093769|0.214091|0.500000|
|1.857967|2.089237|2.439144|2.757516|3.138453|3.944063|3.401533|2.948618|2.831247|2.699439|2.675052|2.772060|2.909603|6.491680|4.964480|5.637477|8.894378|17.739578|8.923158|5.629188|2.633393|4.142517|0.098480|3.068675|3.478211|0.118661|3.347954|6.043778|2.974725|2.743330|3.204159|5.317635|2.772889|2.302153|2.694414|0.052161|0.050511|0.047363|0.058158|0.055869|0.075781|0.070255|0.069274|0.073218|0.079196|0.123680|0.214395|0.500000|
|2.219007|2.620326|3.114139|3.459599|3.902184|5.000093|4.364148|3.612104|3.598063|3.229082|2.966058|2.974169|3.246940|7.430558|5.673279|4.953341|5.653119|8.928605|17.727111|8.936201|3.157488|4.977649|0.125331|3.311578|3.520097|0.121152|3.062606|5.258115|2.508734|2.325972|2.535300|5.495449|3.405962|2.679520|3.582362|0.061112|0.059596|0.056256|0.073553|0.070827|0.101424|0.084556|0.074377|0.074626|0.085122|0.107563|0.124207|0.214917|0.500000|
|3.079373|3.860659|5.163416|6.042994|7.420845|9.044073|7.298821|5.669194|5.164879|4.024939|3.548025|3.701489|4.518242|12.492415|8.878365|5.620472|4.947000|5.634837|8.894681|17.734515|4.790266|7.102117|0.196204|4.205889|3.913599|0.128464|3.250246|5.148700|2.431645|2.179101|2.417605|5.877145|4.370474|3.277975|4.769679|0.084193|0.082205|0.074987|0.105657|0.101576|0.148181|0.099362|0.083895|0.088626|0.117638|0.124072|0.107442|0.124024|0.215844|0.500000|
|4.643929|4.799097|5.785797|8.883828|6.483924|6.368904|6.106517|3.565470|2.942351|2.472956|2.392340|2.694880|3.342214|10.552280|4.514987|3.803351|3.086857|2.875772|3.151717|3.934093|17.644278|12.339170|0.194132|8.003704|4.889090|0.122502|4.069949|5.665586|2.700065|2.308091|2.530929|7.378661|5.795985|5.367440|4.715479|0.157838|0.115803|0.106741|0.134267|0.105788|0.080922|0.061570|0.058759|0.069968|0.103329|0.106491|0.076454|0.069384|0.078775|0.112245|0.500000|
|5.736388|6.540857|6.900317|8.986127|5.574115|6.040832|6.477018|3.337878|2.898696|2.406172|2.252507|2.443109|2.964989|8.190106|3.843987|3.173022|2.713959|2.663916|3.025602|3.717497|17.718280|12.229693|0.190703|5.975754|4.205990|0.109889|3.349966|4.969497|2.368199|2.104271|2.193855|6.972596|7.513734|7.051467|6.777130|0.191113|0.128472|0.133308|0.211727|0.134422|0.083317|0.061068|0.055529|0.062481|0.086869|0.085102|0.067017|0.065322|0.078718|0.113268|0.304869|0.500000|
|3.077624|3.299336|4.009579|5.718282|5.635789|5.506822|4.807005|3.362831|2.793817|2.419244|2.397864|2.730251|3.308515|12.290957|5.961980|5.478236|4.264229|3.736429|3.882308|4.732070|7.415286|12.524456|0.228516|17.632038|8.888116|0.205642|7.301664|8.613200|3.821933|3.049395|3.561414|10.294687|5.533675|4.671866|4.179752|0.095592|0.080464|0.074639|0.092929|0.079011|0.075093|0.060170|0.059413|0.072224|0.103323|0.155392|0.104627|0.087855|0.092236|0.120806|0.239012|0.151807|0.500000|
|3.038267|3.182580|3.560160|4.693990|4.129527|4.381695|4.120420|2.695436|2.334881|2.043140|2.000724|2.214922|2.602458|7.812370|3.987187|3.707438|3.193256|2.965621|3.103224|3.570649|6.959201|12.325559|0.182347|17.657948|8.864982|0.174264|6.645936|8.410575|3.746675|3.100729|3.234571|13.432370|6.739611|6.744511|4.487764|0.096590|0.076972|0.075789|0.093776|0.075673|0.064326|0.051886|0.050308|0.058803|0.078964|0.103346|0.081121|0.072965|0.077775|0.096143|0.222489|0.166561|0.301136|0.500000|
|2.203480|2.339155|2.717311|3.403584|3.608352|3.982010|3.479727|2.677975|2.324436|2.115308|2.150500|2.420932|2.749721|8.062938|4.848916|5.748424|5.150343|4.172407|3.788309|4.000061|3.822025|6.373360|0.131837|6.830653|8.838824|0.218970|17.552858|16.452087|6.828816|4.560696|6.595008|10.184221|3.760545|3.322843|3.037881|0.066119|0.058899|0.055370|0.065841|0.058785|0.061826|0.053418|0.054737|0.066107|0.084146|0.169774|0.139510|0.101647|0.089355|0.095649|0.113246|0.090186|0.214043|0.158517|0.500000|
|2.188416|2.273728|2.544700|3.135062|3.108679|3.482675|3.171648|2.302348|2.025455|1.840930|1.852996|2.058122|2.326577|6.399755|3.594499|3.849682|3.519636|3.102197|2.964079|3.149834|3.758874|6.221887|0.117413|7.099088|8.832211|0.174369|17.491572|16.554293|7.252685|4.892151|5.544562|12.509104|3.900465|3.750504|3.014226|0.066843|0.057705|0.055688|0.065094|0.056661|0.054712|0.046996|0.047458|0.056164|0.070779|0.112098|0.095513|0.078345|0.073307|0.079777|0.114626|0.092411|0.189697|0.200757|0.299739|0.500000|
|1.730178|1.790530|1.964313|2.301012|2.326978|2.739472|2.515928|1.880218|1.698937|1.584902|1.609365|1.760832|1.921208|4.709481|2.752538|3.063169|3.042248|2.723277|2.497548|2.505469|2.596404|4.112539|0.081308|3.897349|4.877313|0.118099|7.436499|16.593167|17.511191|8.899268|8.871713|8.275174|2.789107|2.716843|2.311686|0.051758|0.046162|0.044820|0.051057|0.045723|0.045863|0.041000|0.041986|0.048736|0.057425|0.088730|0.087881|0.072335|0.063211|0.063394|0.076463|0.066216|0.106126|0.108379|0.174911|0.229232|0.500000|
|1.531192|1.624620|1.774480|2.028972|2.072168|2.502512|2.307871|1.748839|1.627668|1.534847|1.541704|1.643422|1.757927|4.128918|2.558424|2.837642|3.100007|2.981182|2.658426|2.483660|2.206941|3.567035|0.073846|3.060170|3.998921|0.111549|4.767333|12.929888|8.850430|17.564145|6.854182|7.219541|2.557307|2.394144|2.218753|0.044722|0.040819|0.040007|0.046645|0.042290|0.044386|0.040289|0.040575|0.045108|0.050956|0.077047|0.090903|0.084370|0.069390|0.062536|0.061761|0.057033|0.081187|0.080594|0.119434|0.117756|0.173834|0.500000|
|1.449182|1.511178|1.636230|1.859332|1.888903|2.292294|2.126166|1.604523|1.487092|1.408727|1.426213|1.528709|1.629844|3.742208|2.247048|2.487119|2.621339|2.456801|2.223049|2.136401|2.032947|3.187718|0.064640|2.766914|3.411073|0.090538|4.235289|10.234161|8.848301|17.572708|6.858898|6.167032|2.266225|2.194250|1.964661|0.042584|0.038783|0.037998|0.043191|0.039274|0.040395|0.036953|0.037688|0.042349|0.047655|0.069766|0.077380|0.068459|0.057889|0.054420|0.058028|0.052903|0.074508|0.075491|0.107274|0.114771|0.212482|0.300759|0.500000|
|1.576854|1.655980|1.784697|2.044576|2.037004|2.443570|2.284247|1.680641|1.556475|1.455526|1.455226|1.555291|1.679685|3.992742|2.391833|2.571821|2.673644|2.563219|2.382362|2.306965|2.288796|3.701607|0.074063|3.242408|4.204471|0.108577|4.995895|13.043995|8.841230|17.572027|5.493949|8.279182|2.707200|2.641529|2.287779|0.046518|0.041721|0.041390|0.047943|0.042774|0.042671|0.038181|0.038168|0.042592|0.048994|0.070780|0.076123|0.070558|0.062426|0.059279|0.064726|0.059931|0.083594|0.089204|0.115765|0.134385|0.214454|0.300709|0.301107|0.500000|
|1.624340|1.719874|1.930169|2.239086|2.384172|2.859401|2.556483|2.035240|1.859489|1.766724|1.814722|1.976317|2.107754|4.989720|3.162290|3.845364|4.329100|3.742321|3.102411|2.902219|2.372130|3.753443|0.079573|3.297291|4.145928|0.119035|5.509015|12.633423|8.843065|6.843978|17.558487|6.453131|2.508191|2.285929|2.192594|0.047464|0.043912|0.041844|0.048402|0.044690|0.049614|0.045726|0.047686|0.055021|0.062005|0.108296|0.139456|0.103710|0.077104|0.070279|0.067507|0.059487|0.094053|0.083848|0.165571|0.129579|0.173625|0.203856|0.168587|0.140240|0.500000|
|1.749628|1.824906|2.061344|2.427744|2.592047|3.058605|2.715250|2.158154|1.927201|1.819307|1.888117|2.102908|2.274516|5.533164|3.351137|4.125887|4.188399|3.420814|2.940129|2.911554|2.604337|4.033096|0.083681|3.721836|4.441582|0.119154|6.646202|12.348218|8.751071|5.476999|17.558664|6.588683|2.592841|2.399757|2.225859|0.051777|0.047487|0.044751|0.050965|0.046919|0.050955|0.046559|0.049294|0.059082|0.068708|0.125825|0.130995|0.089886|0.071835|0.070831|0.076571|0.064479|0.111132|0.096083|0.223829|0.167585|0.212730|0.139841|0.140434|0.122852|0.300531|0.500000|
|1.524622|1.584211|1.752468|2.012511|2.111059|2.551565|2.311310|1.813238|1.654701|1.578941|1.631002|1.781637|1.892315|4.334911|2.616936|3.075245|3.239979|2.829704|2.460460|2.381250|2.154968|3.311718|0.068239|2.930585|3.493148|0.094233|4.713098|10.072818|8.847275|6.889612|17.568824|5.661916|2.228659|2.107192|1.944091|0.044843|0.041329|0.039497|0.044504|0.041110|0.044145|0.040954|0.043104|0.050110|0.056165|0.090094|0.101085|0.077597|0.062090|0.059196|0.062550|0.054736|0.083797|0.077941|0.136332|0.125140|0.211694|0.169894|0.205586|0.140827|0.300757|0.302678|0.500000|
|2.091966|2.257750|2.464435|2.950190|2.828266|3.245423|3.041282|2.134936|1.948374|1.762055|1.724146|1.849997|2.068289|5.490754|3.277539|3.297387|3.261697|3.205593|3.181905|3.214089|3.524749|6.491324|0.125397|5.982440|9.956479|0.222345|7.876304|15.721391|5.717126|5.220646|4.166470|35.578332|4.966272|4.603671|3.708832|0.062381|0.054038|0.054206|0.067011|0.057002|0.054117|0.045797|0.044290|0.049500|0.060369|0.087246|0.085863|0.083566|0.082524|0.083475|0.096567|0.091144|0.132912|0.158137|0.154941|0.189164|0.146749|0.137984|0.113122|0.164995|0.111766|0.109174|0.097231|0.500000|
|2.832818|3.267669|3.564260|4.366425|3.808185|4.267057|4.144172|2.640502|2.416585|2.095128|1.975475|2.093591|2.412591|6.746245|3.899241|3.420529|3.207683|3.341319|3.774017|4.144566|5.537937|12.503468|0.229928|7.153392|7.284940|0.202282|4.617124|7.338716|3.173213|2.906596|2.756137|14.992620|17.697438|8.974221|8.933209|0.083707|0.070385|0.072610|0.102654|0.080547|0.069364|0.054370|0.049765|0.054301|0.069025|0.086565|0.078903|0.083632|0.100775|0.117716|0.130634|0.148376|0.146182|0.173474|0.112276|0.115940|0.084440|0.080747|0.069520|0.085338|0.076595|0.077078|0.066741|0.175861|0.500000|
|3.865317|4.129798|3.975937|4.566624|3.539580|4.088411|4.285828|2.461708|2.231809|1.927128|1.820287|1.940206|2.252297|5.775029|2.967070|2.609642|2.349763|2.340730|2.587057|2.953124|6.603755|9.058238|0.141544|5.319444|4.199183|0.105011|3.302265|5.090091|2.423807|2.213161|2.157168|8.029217|8.707983|17.579170|6.702259|0.122601|0.089848|0.101419|0.138641|0.095698|0.064319|0.050006|0.045889|0.050537|0.065358|0.070072|0.059430|0.059112|0.069006|0.087069|0.162756|0.245962|0.121422|0.167221|0.083757|0.093390|0.068482|0.059423|0.055388|0.065024|0.058054|0.061762|0.054193|0.103476|0.173558|0.500000|
|2.959896|3.252826|3.192632|3.592437|2.989411|3.525800|3.628816|2.194131|2.036377|1.784303|1.682531|1.769525|2.013905|5.046947|2.745758|2.464083|2.302093|2.350228|2.587660|2.829754|4.635210|7.506413|0.127907|4.669427|4.259813|0.108773|3.281807|5.329526|2.508688|2.365453|2.184426|9.133522|8.986589|17.585333|6.955191|0.088889|0.071301|0.079283|0.107207|0.079758|0.058977|0.046840|0.042797|0.046228|0.057665|0.065081|0.058545|0.060414|0.070524|0.082564|0.114790|0.147593|0.104263|0.139029|0.080935|0.090645|0.069789|0.064126|0.058575|0.070999|0.059389|0.061038|0.054845|0.119113|0.216979|0.303305|0.500000|
|2.959587|3.138942|3.224408|3.857020|3.239605|3.680806|3.671471|2.283074|2.063551|1.812441|1.738749|1.865248|2.142378|5.671815|3.021838|2.762268|2.524225|2.487859|2.670556|2.961194|5.419075|9.217498|0.143014|6.705288|5.668190|0.129969|4.264250|6.529970|3.013033|2.733344|2.561359|12.443277|8.763285|17.630356|5.461117|0.092334|0.072447|0.077177|0.098699|0.075482|0.058509|0.046995|0.044128|0.049166|0.062739|0.074478|0.064539|0.063174|0.070436|0.083588|0.145322|0.161452|0.138334|0.233397|0.101336|0.123064|0.085895|0.072167|0.067056|0.082227|0.068021|0.072456|0.063599|0.149324|0.216191|0.299439|0.304135|0.500000|
|3.418749|4.452052|4.958806|5.588575|4.709533|5.558411|5.679311|3.305761|3.122075|2.589408|2.329527|2.404965|2.810292|7.401456|4.256916|3.395179|3.146340|3.446163|4.345540|5.114574|5.735348|9.605223|0.225990|4.682121|4.259976|0.130308|3.205475|5.150361|2.383512|2.201959|2.215702|7.309014|8.750293|5.454814|17.558728|0.094912|0.084029|0.086495|0.144270|0.112350|0.094376|0.067505|0.057699|0.060388|0.077176|0.083348|0.075082|0.084948|0.122612|0.172292|0.121706|0.157758|0.114899|0.113037|0.085853|0.081298|0.063293|0.062334|0.054435|0.062587|0.062844|0.063013|0.054709|0.098835|0.211679|0.138033|0.141416|0.122291|0.500000|
|3.142568|3.845518|3.834257|4.129541|3.449990|4.179901|4.384677|2.574406|2.457615|2.108198|1.926956|1.983338|2.264064|5.587003|3.148904|2.689386|2.543817|2.732430|3.211281|3.532582|4.668060|7.573108|0.150494|4.094479|3.829347|0.109963|2.930765|4.830114|2.265179|2.143784|2.054303|7.301480|8.949414|6.824569|17.587836|0.088505|0.075887|0.083165|0.130880|0.097604|0.073605|0.055776|0.048591|0.050714|0.062881|0.068263|0.062906|0.069818|0.091307|0.109972|0.105456|0.142436|0.097014|0.107014|0.075860|0.076575|0.060932|0.060157|0.053162|0.062405|0.057610|0.057561|0.051335|0.099164|0.218619|0.165261|0.207951|0.141046|0.302747|0.500000|
|4.403970|5.887426|5.665089|5.938033|4.404275|5.278392|5.847168|3.060630|2.856088|2.373713|2.150453|2.235916|2.623579|6.593985|3.479330|2.858363|2.589689|2.706299|3.211108|3.788217|6.691790|9.068370|0.173449|4.422261|3.716742|0.104529|2.895187|4.579597|2.171292|2.003052|2.005620|6.582470|8.713694|6.790744|17.610755|0.123386|0.101238|0.112777|0.225751|0.138774|0.086262|0.061908|0.053435|0.056537|0.073137|0.073371|0.063492|0.067578|0.088469|0.122738|0.137379|0.227937|0.108429|0.115921|0.076938|0.076827|0.059179|0.055579|0.050142|0.057490|0.055728|0.057402|0.050184|0.088176|0.173326|0.197937|0.172310|0.138354|0.300916|0.303023|0.500000|
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