Version2.1
2021-01-21T14:24:34Z
10.1021/jm300687e
Gaussian16
RevisionB.01
CFLINN
30-Dec-2020
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
DUDE CCCCN(c1c(n(c(=O)[nH]c1=O)CCC)N)C(=O)C[NH+](C)CCOc2ccccc2F C15046067
RHF
6-31G(d)
(6D,7F)
CCCCN(c1c(n(c(=O)[nH]c1=O)CCC)N)C(=O)C[NH+](C)CCOc2ccccc2F
C01[X(C22H33F1N5O4)]
189
C1
546
CCCCN(c1c(=O)[nH]c(=O)n(c1N)CCC)C(=O)C[NH+](CCOc1ccccc1F)C
CCCCN(c1c(=O)[nH]c(=O)n(c1N)CCC)C(=O)C[NH+](CCOc1ccccc1F)C
CCCCN(C(=O)C[NH+](C)CCOc1ccccc1F)C2=C(N)N(CCC)C(=O)NC2=O
InChIKey=GGKZCKJOKFLVFU-UHFFFAOYSA-O
InChI=1S/C22H32FN5O4/c1-4-6-12-27(19-20(24)28(11-5-2)22(31)25-21(19)30)18(29)15-26(3)13-14-32-17-10-8-7-9-16(17)23/h7-10H,4-6,11-15,24H2,1-3H3,(H,25,30,31)/p+1
InChI=1/C22H32FN5O4/c1-4-6-12-27(19-20(24)28(11-5-2)22(31)25-21(19)30)18(29)15-26(3)13-14-32-17-10-8-7-9-16(17)23/h7-10H,4-6,11-15,24H2,1-3H3,(H,25,30,31)/p+1/fC22H33FN5O4/h25-26H/q+1
CCCCN(c1c(n(c(=O)[nH]c1=O)CCC)N)C(=O)C[NH+](C)CCOc2ccccc2F
C01[X(C22H33F1N5O4)]
189
C01
546
CCCCN(c1c(=O)[nH]c(=O)n(c1N)CCC)C(=O)C[NH+](CCOc1ccccc1F)C
CCCCN([C]1[C](N)N(C(=O)NC1=O)CCC)C(=O)C[NH](CCO[C]1[CH][CH][CH][CH][C]1F)C
CCCCN([C]1[C](N)N(CCC)C(=O)NC1=O)C(=O)C[NH](C)CCO[C]2[CH][CH][CH][CH][C]2F
InChIKey=IDGVSRJEGRZPFW-UHFFFAOYSA-N
InChI=1S/C22H33FN5O4/c1-4-6-12-27(19-20(24)28(11-5-2)22(31)25-21(19)30)18(29)15-26(3)13-14-32-17-10-8-7-9-16(17)23/h7-10,26H,4-6,11-15,24H2,1-3H3,(H,25,30,31)
InChI=1/C22H33FN5O4/c1-4-6-12-27(19-20(24)28(11-5-2)22(31)25-21(19)30)18(29)15-26(3)13-14-32-17-10-8-7-9-16(17)23/h7-10,26H,4-6,11-15,24H2,1-3H3,(H,25,30,31)/f/h25H
3446.9126889669
-1523.3125376
1-A
18391.7571
120
426
546
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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|
0.03995 0.04481 0.05066 0.05603 0.07928 0.09865 0.10641 0.11813 0.12377 0.13598 0.14656 0.15021 0.15346 0.15923 0.16197 0.16631 0.16775 0.17935 0.18472 0.18734 0.19248 0.19711 0.20276 0.20303 0.20837 0.21012 0.21495 0.22408 0.22760 0.22829 0.23368 0.23667 0.24386 0.24568 0.24665 0.25225 0.25299 0.25358 0.25580 0.25987 0.26372 0.26436 0.27254 0.27823 0.28528 0.29995 0.30746 0.31211 0.31427 0.31882 0.32455 0.32754 0.34495 0.34974 0.35753 0.36074 0.37477 0.38087 0.39785 0.39987 0.40466 0.42468 0.43441 0.44743 0.44900 0.46749 0.47647 0.48278 0.48897 0.51605 0.55631 0.57481 0.58493 0.58917 0.59368 0.60262 0.61043 0.61674 0.62277 0.62908 0.63773 0.64083 0.64368 0.64523 0.65326 0.65859 0.66152 0.67049 0.67493 0.67945 0.68407 0.68849 0.68969 0.71226 0.71436 0.71977 0.72684 0.72890 0.73106 0.73503 0.74170 0.74220 0.74511 0.74868 0.76422 0.77068 0.77934 0.78695 0.79416 0.80249 0.80551 0.80950 0.81297 0.82359 0.83101 0.83253 0.83738 0.84042 0.85263 0.85396 0.86425 0.87115 0.88240 0.88748 0.89241 0.89875 0.91137 0.91186 0.91868 0.92953 0.93829 0.94795 0.95765 0.96005 0.97068 0.98002 0.98542 0.98873 0.99484 1.00181 1.00665 1.01233 1.01645 1.02044 1.02739 1.02885 1.03501 1.03811 1.04923 1.05191 1.05535 1.05674 1.06498 1.07233 1.07447 1.07519 1.08217 1.08343 1.08976 1.09113 1.09597 1.10284 1.10391 1.10502 1.10971 1.11456 1.11552 1.11960 1.12348 1.12646 1.13460 1.13514 1.13929 1.14478 1.14952 1.15821 1.16491 1.17278 1.17844 1.18056 1.18928 1.19312 1.19640 1.20460 1.21221 1.22600 1.23921 1.24061 1.25059 1.26069 1.26492 1.28437 1.29664 1.29830 1.31174 1.32936 1.33128 1.34185 1.35537 1.36581 1.37128 1.38295 1.38769 1.39560 1.40447 1.40655 1.43286 1.45883 1.47161 1.47535 1.48838 1.49711 1.50005 1.50745 1.52114 1.53274 1.55244 1.55468 1.55966 1.57886 1.58520 1.58826 1.60009 1.60563 1.60588 1.60963 1.61937 1.64760 1.66393 1.66728 1.67636 1.68253 1.69530 1.70212 1.70841 1.71622 1.72509 1.73861 1.75219 1.77390 1.78723 1.81110 1.82656 1.84234 1.86057 1.87711 1.88761 1.89986 1.91345 1.92884 1.93074 1.93903 1.94171 1.95045 1.97065 1.97650 1.97772 1.98670 1.99549 1.99772 2.00804 2.01509 2.01854 2.02877 2.03724 2.04270 2.04870 2.05307 2.05498 2.05798 2.06867 2.07540 2.08747 2.09342 2.10596 2.12092 2.13301 2.14231 2.14811 2.15808 2.16300 2.16836 2.17103 2.18398 2.18622 2.19051 2.19395 2.20279 2.20504 2.20908 2.21072 2.21996 2.22375 2.22566 2.23261 2.24525 2.24804 2.26846 2.27792 2.28582 2.28980 2.29540 2.29629 2.30443 2.31830 2.33514 2.33609 2.34655 2.36776 2.38685 2.39550 2.40275 2.40578 2.41548 2.43488 2.44473 2.45555 2.46147 2.46846 2.47836 2.48749 2.50480 2.50637 2.52027 2.52856 2.53199 2.53499 2.55519 2.55620 2.56709 2.57403 2.57734 2.59646 2.60369 2.61008 2.61140 2.63497 2.63920 2.65580 2.66225 2.66985 2.67631 2.68305 2.70151 2.70712 2.71224 2.72134 2.74339 2.76090 2.76444 2.78652 2.80907 2.81137 2.82529 2.83270 2.83829 2.85746 2.88626 2.89030 2.90164 2.91808 2.92850 2.93728 2.94205 2.94787 2.95705 2.96682 2.97904 2.98333 2.99069 2.99425 3.00998 3.02131 3.04600 3.05516 3.06734 3.10055 3.12163 3.16360 3.16824 3.22486 3.24530 3.28765 3.30614 3.32465 3.34130 3.35075 3.37352 3.40821 3.48171 3.52773 3.64645 3.74824 3.79359 4.21751 4.33749 4.35651 4.37375 4.39366 4.43142 4.44414 4.44860 4.46001 4.47567 4.51704 4.53654 4.54979 4.55928 4.61546 4.62449 4.65440 4.67663 4.69340 4.70243 4.71769 4.74921 4.76652 4.83366 4.86752 4.88184 4.91255 4.93156 5.02775 5.03602 5.24696 6.07856
12.66380
3.6144 4.4728 -6.2148
8.4672
|XX|YY|ZZ|XY|XZ|YZ|
-117.3930 -149.9531 -172.3249 1.6421 17.9136 -0.9122
|XX|YY|ZZ|XY|XZ|YZ|
29.1640 -3.3961 -25.7679 1.6421 17.9136 -0.9122
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
133.1853 29.8034 -30.5786 47.1040 -116.3087 -33.0891 40.8730 10.7755 -58.9369 -56.1666
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
-13961.3907 -6427.7152 -1673.8902 -438.2498 473.4785 -32.9392 70.4779 52.1872 -4.2140 -3039.1129 -2749.4100 -1452.5113 118.6441 39.2087 -14.9945
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1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189
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13.4593 16.7575 25.7643 31.4780 40.0155 45.6027 49.3952 61.9153 67.7029 72.0080 79.8044 93.2081 99.2403 115.3595 123.9608 134.2057 147.6899 158.5293 184.8760 194.7832 200.4250 202.1574 232.4151 244.1298 249.6046 255.1557 264.3465 266.8854 302.0490 313.3319 327.8112 338.2747 352.5069 366.9449 388.6963 392.7404 399.2717 410.3124 435.1644 454.3969 466.0710 474.1683 492.9126 502.0821 511.4773 531.0768 561.9140 570.3858 593.5521 599.6743 607.7697 615.8245 658.6122 670.5948 698.2274 704.5682 740.4859 764.7681 784.5356 794.4678 796.5985 798.9813 815.4598 838.9249 848.8237 858.9379 867.6444 868.3204 876.7755 901.1945 911.1979 954.6316 969.2676 983.2187 984.6495 991.7721 999.0938 1032.1442 1049.9678 1076.3597 1081.4235 1087.0814 1093.7823 1112.0997 1123.2033 1125.6474 1130.3286 1150.5397 1162.3475 1186.7831 1202.9321 1208.9539 1214.8162 1220.0077 1225.9007 1227.9079 1252.2303 1269.4678 1285.5743 1310.4909 1320.1363 1323.9640 1324.6578 1326.4807 1359.4052 1374.7677 1375.4984 1402.0140 1403.4913 1415.7010 1420.2532 1422.8809 1429.7739 1437.7147 1450.6802 1456.2293 1462.0450 1478.9682 1495.4669 1524.6716 1536.9668 1544.7687 1551.9772 1563.7942 1568.0495 1570.3799 1571.0810 1573.9871 1578.4927 1598.4239 1617.5591 1626.9274 1630.1768 1633.0617 1636.8787 1637.3266 1638.1610 1642.3567 1643.5161 1648.2806 1651.0820 1652.2589 1653.5239 1656.6250 1660.0359 1666.0193 1669.6085 1673.2615 1685.6192 1781.1246 1797.7371 1817.5361 1845.8879 1908.8279 1936.5749 1995.7660 3187.1273 3192.7806 3205.4849 3206.6698 3211.0765 3222.1093 3237.9804 3251.4084 3256.2930 3262.5936 3265.0428 3270.7411 3273.0813 3275.7448 3281.0456 3284.4159 3285.6219 3288.2865 3290.4910 3308.8616 3352.4169 3356.6487 3357.5882 3361.1976 3383.1100 3393.3829 3402.9848 3405.7072 3410.8955 3658.7268 3839.6422 3846.9026 3948.8999
5.3890 5.1969 4.9768 4.4940 4.8913 5.3999 4.4954 4.6725 4.4320 1.6542 4.1432 4.1075 3.9100 2.1256 3.8313 4.1464 3.8228 4.6165 4.0186 5.8295 4.5900 3.5652 3.0527 3.7125 1.3647 1.3503 1.1546 1.6187 3.3005 2.7825 3.3588 10.5789 2.9331 3.7164 3.6118 3.9580 2.2329 2.6264 4.3061 5.8052 2.8581 3.0008 2.5906 3.4133 3.9173 3.3747 3.6721 2.4185 2.4837 3.3941 4.0574 5.1233 3.5146 4.2027 5.0743 1.2519 5.1193 3.0785 1.1827 4.8678 4.5358 3.3573 1.2197 3.2022 6.7211 1.5157 1.7380 4.8045 2.2631 3.6808 3.3454 1.3614 1.9654 1.4704 1.8409 2.1915 2.2035 1.5725 2.0451 1.8903 1.5070 3.5346 2.4386 2.7376 1.3794 1.9248 2.3616 2.4762 2.3523 1.9669 2.4050 2.6303 2.4529 2.2768 2.0288 2.1927 2.2354 1.7358 1.8962 3.6867 2.4302 1.8256 1.7387 1.6734 1.4871 1.2220 3.9226 3.2725 1.8374 1.5395 1.3918 1.5296 1.6784 1.3468 1.1479 1.0794 1.3008 1.2289 1.3621 1.3903 1.7086 1.6535 1.4554 1.8236 1.4558 1.3070 1.2865 1.4089 1.9793 1.2076 1.7844 2.0516 1.1506 1.0927 1.0627 1.0472 1.1013 1.1894 1.0412 1.4988 1.1865 1.1032 1.1464 1.4111 1.0805 1.0993 1.3439 1.1258 2.8371 4.7188 6.5530 6.6554 1.3239 9.1801 9.4995 9.8298 1.0639 1.0718 1.0418 1.0400 1.0779 1.0858 1.0667 1.0595 1.0948 1.0966 1.0372 1.1008 1.0911 1.0643 1.1027 1.0800 1.0653 1.1006 1.1038 1.1065 1.1090 1.1113 1.0999 1.1039 1.0889 1.0927 1.0958 1.1066 1.0985 1.0776 1.0493 1.0790 1.1014
0.0006 0.0009 0.0019 0.0026 0.0046 0.0066 0.0065 0.0106 0.0120 0.0051 0.0155 0.0210 0.0227 0.0167 0.0347 0.0440 0.0491 0.0684 0.0809 0.1303 0.1086 0.0858 0.0972 0.1304 0.0501 0.0518 0.0475 0.0679 0.1774 0.1610 0.2127 0.7132 0.2147 0.2948 0.3215 0.3597 0.2097 0.2605 0.4804 0.7062 0.3658 0.3975 0.3708 0.5070 0.6038 0.5608 0.6831 0.4636 0.5156 0.7191 0.8830 1.1448 0.8982 1.1135 1.4575 0.3661 1.6538 1.0608 0.4289 1.8103 1.6958 1.2627 0.4779 1.3278 2.8532 0.6589 0.7709 2.1343 1.0250 1.7613 1.6365 0.7310 1.0879 0.8375 1.0516 1.2700 1.2959 0.9870 1.3283 1.2903 1.0384 2.4610 1.7189 1.9949 1.0253 1.4369 1.7777 1.9312 1.8724 1.6322 2.0505 2.2650 2.1328 1.9966 1.7964 1.9479 2.0652 1.6481 1.8464 3.7305 2.4954 1.8855 1.7976 1.7348 1.6192 1.3607 4.3727 3.7900 2.1324 1.8179 1.6541 1.8246 2.0216 1.6402 1.4234 1.3487 1.6383 1.5838 1.7948 1.9041 2.3780 2.3248 2.0654 2.6275 2.1089 1.8990 1.8709 2.0565 2.9056 1.8179 2.7508 3.1994 1.8016 1.7170 1.6776 1.6540 1.7412 1.8902 1.6571 2.3992 1.9057 1.7744 1.8467 2.2816 1.7544 1.7977 2.2073 1.8572 4.7495 8.8201 12.4779 12.9536 2.6577 19.7076 20.9903 23.0683 6.3672 6.4370 6.3069 6.3008 6.5485 6.6414 6.5893 6.5991 6.8399 6.8771 6.5149 6.9385 6.8868 6.7289 6.9939 6.8641 6.7759 7.0117 7.0412 7.1378 7.3436 7.3775 7.3060 7.3477 7.3431 7.4133 7.4768 7.5624 7.5297 8.4989 9.1147 9.4080 10.1194
0.0350 2.2164 1.3202 0.9424 0.6333 1.3043 0.7059 1.0674 2.8079 0.4555 2.9435 3.4597 0.7536 1.5189 1.5141 11.7364 2.2181 4.8083 1.9553 1.3071 3.0258 8.3768 1.8576 2.3250 2.2103 0.8840 0.1697 2.9297 6.4777 9.2039 14.6651 5.7619 36.4967 20.3300 21.6915 5.4831 13.5166 4.1467 2.4316 18.6620 9.4567 0.3626 45.4688 4.8504 48.3504 3.4264 17.4641 145.3823 75.7344 25.2352 4.7696 7.2313 6.2012 3.8396 0.7387 107.7403 10.1006 6.5774 3.6120 4.2894 8.0990 3.9020 3.6521 56.8409 2.0009 9.4520 71.8453 136.0269 7.9821 1.3169 16.4091 4.3921 16.0707 1.6209 1.4126 4.4465 10.8732 54.1575 22.2149 8.6530 2.9856 1.5009 48.2815 2.5468 0.6621 4.0678 0.6491 27.2120 63.3015 18.1971 22.8098 8.9239 15.7913 29.3445 5.1715 8.5355 10.1108 49.6103 25.1260 39.6734 27.1306 2.3264 16.9601 7.1872 45.5018 79.5058 15.2347 111.2694 43.9673 76.3901 11.4767 5.4225 132.6955 72.0355 3.2809 4.6740 30.0043 12.9410 4.1642 34.3797 69.7705 70.8694 281.7022 12.7676 14.8747 5.6023 3.3047 38.8403 54.6636 13.3117 124.8874 14.9129 7.1930 1.1165 2.7510 0.9334 8.7250 109.7235 7.4938 151.2232 31.6861 15.7001 6.8162 78.1407 28.3302 12.4844 100.2082 26.8991 201.1731 592.2512 10.0848 8.5011 371.6276 523.9479 642.3554 743.7683 33.3979 47.3870 22.7819 25.4380 11.1699 32.2378 35.0173 17.6911 3.8121 7.1488 6.8763 42.0340 19.1763 11.1385 41.5177 42.4408 6.1949 31.9574 74.0743 13.3170 1.1980 8.8164 3.1811 1.3792 0.6190 5.9550 5.7431 0.6053 3.0145 147.4946 75.9046 107.3998 86.0876
2.1940 0.6252 1.4531 1.7491 1.1781 1.0719 0.8326 2.5410 0.1005 0.1309 1.3450 1.8246 0.1496 0.2212 2.4161 0.4379 0.1989 0.9519 0.3395 0.0492 0.2249 1.5083 2.7277 1.7872 0.1772 0.2922 0.2863 0.1945 0.8724 0.1265 1.0897 0.5798 0.8858 1.2553 1.8601 0.7327 5.5821 0.6932 2.3890 1.2335 0.8236 0.5416 1.3998 2.0474 3.9595 1.0548 1.9113 4.2912 5.1009 1.9827 2.5121 5.6205 3.8406 2.9618 9.6975 1.4752 2.0743 1.2706 0.7935 5.2428 3.9599 3.3785 0.4774 17.4308 2.4340 1.0549 1.4930 3.3510 2.7541 2.6726 0.8108 0.6008 8.1089 2.3858 15.7053 1.0294 2.5944 5.3349 4.5943 1.9343 0.4310 0.2013 11.7221 10.9591 2.1071 13.9588 11.6327 1.1908 4.3961 1.5401 3.1786 3.8317 3.3105 6.4944 4.9873 7.5689 2.4992 3.6766 5.0340 1.3423 2.9194 1.8070 1.2387 0.4060 3.1394 5.2731 3.1998 3.7151 3.2593 4.2209 3.7812 7.4268 10.8467 0.8050 14.8310 25.7533 2.6971 8.7566 2.6057 0.3551 2.4187 0.8273 1.0998 2.0786 0.7058 1.9076 2.1935 5.8270 1.6192 3.9789 3.7982 1.5784 10.6181 19.0471 9.8383 25.9181 20.6884 35.8399 19.9402 7.5639 7.7392 5.2709 3.1764 3.9799 9.1050 8.5487 7.9975 6.9535 1.5012 21.4991 6.6079 21.4044 9.8077 13.5309 17.0148 6.0990 53.7431 49.8344 53.4192 114.8519 146.6648 54.5680 72.5746 58.5206 93.7708 8.6454 32.5997 56.5465 47.2373 108.7626 110.2838 19.9040 136.3699 89.3696 11.6849 30.9064 21.4642 77.6942 38.8869 49.4107 44.5936 85.6517 59.6878 51.7824 216.7553 24.7554 63.1931 66.3524 47.7637
0.7391 0.7490 0.7495 0.7477 0.7489 0.7135 0.7496 0.7499 0.7450 0.6620 0.7491 0.7459 0.6889 0.7467 0.7222 0.6919 0.1532 0.5825 0.4289 0.7387 0.0747 0.7306 0.1026 0.7080 0.6305 0.2140 0.6916 0.6169 0.1583 0.7398 0.6020 0.7499 0.6413 0.3776 0.7484 0.4011 0.2501 0.7475 0.5236 0.4689 0.3041 0.5689 0.7150 0.0452 0.5850 0.4191 0.7455 0.2149 0.5884 0.7431 0.4960 0.4177 0.1441 0.6110 0.1414 0.6844 0.6296 0.5835 0.3864 0.1805 0.1562 0.2126 0.7318 0.0868 0.6955 0.6662 0.3184 0.3199 0.1790 0.2971 0.4909 0.2219 0.1993 0.7468 0.1959 0.5274 0.5678 0.3600 0.6279 0.5855 0.5321 0.5148 0.6753 0.5756 0.1347 0.1056 0.7277 0.7274 0.6379 0.7226 0.5776 0.7404 0.6919 0.4390 0.0956 0.1174 0.4302 0.4271 0.2122 0.7481 0.3176 0.6370 0.2209 0.6397 0.4279 0.5572 0.1521 0.2916 0.3926 0.5581 0.6458 0.7006 0.1399 0.5345 0.7145 0.7499 0.7166 0.6979 0.7362 0.6197 0.7491 0.6737 0.5001 0.5536 0.7492 0.6555 0.7211 0.3754 0.7317 0.7499 0.6250 0.7251 0.7491 0.5960 0.7434 0.7304 0.7499 0.7389 0.7500 0.7072 0.6322 0.6164 0.6030 0.7499 0.7468 0.7441 0.7482 0.6585 0.6346 0.2656 0.7454 0.6453 0.3918 0.7426 0.1565 0.0987 0.2187 0.3546 0.0324 0.0042 0.2403 0.3570 0.1441 0.1147 0.7122 0.7337 0.0314 0.7424 0.0446 0.0920 0.5950 0.1419 0.0961 0.6867 0.7094 0.4291 0.7419 0.6965 0.4391 0.4666 0.7415 0.7303 0.3652 0.5964 0.1116 0.1465 0.1159 0.2197 0.6171
0.8500 0.8565 0.8568 0.8556 0.8564 0.8328 0.8569 0.8571 0.8539 0.7966 0.8566 0.8544 0.8158 0.8550 0.8387 0.8179 0.2657 0.7361 0.6003 0.8497 0.1390 0.8443 0.1861 0.8291 0.7734 0.3525 0.8177 0.7630 0.2733 0.8504 0.7516 0.8571 0.7815 0.5482 0.8561 0.5725 0.4002 0.8555 0.6873 0.6384 0.4663 0.7252 0.8338 0.0865 0.7382 0.5907 0.8542 0.3537 0.7409 0.8526 0.6631 0.5893 0.2520 0.7585 0.2478 0.8126 0.7727 0.7370 0.5574 0.3058 0.2701 0.3506 0.8452 0.1597 0.8204 0.7997 0.4830 0.4847 0.3037 0.4581 0.6586 0.3632 0.3323 0.8551 0.3276 0.6906 0.7243 0.5294 0.7714 0.7386 0.6946 0.6797 0.8062 0.7306 0.2374 0.1911 0.8424 0.8422 0.7789 0.8390 0.7323 0.8509 0.8179 0.6101 0.1745 0.2101 0.6016 0.5985 0.3502 0.8559 0.4821 0.7782 0.3619 0.7802 0.5994 0.7156 0.2640 0.4515 0.5638 0.7163 0.7848 0.8239 0.2455 0.6966 0.8335 0.8571 0.8349 0.8220 0.8481 0.7652 0.8566 0.8051 0.6667 0.7127 0.8566 0.7919 0.8380 0.5459 0.8451 0.8570 0.7692 0.8406 0.8565 0.7469 0.8528 0.8442 0.8571 0.8499 0.8571 0.8285 0.7746 0.7627 0.7523 0.8571 0.8551 0.8533 0.8560 0.7941 0.7765 0.4198 0.8541 0.7844 0.5630 0.8523 0.2706 0.1796 0.3589 0.5235 0.0627 0.0084 0.3875 0.5261 0.2519 0.2058 0.8319 0.8464 0.0609 0.8522 0.0853 0.1685 0.7460 0.2485 0.1754 0.8143 0.8300 0.6005 0.8518 0.8211 0.6102 0.6363 0.8516 0.8441 0.5350 0.7471 0.2007 0.2555 0.2077 0.3602 0.7632
298.150
1.00000
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65
6 6 6 6 7 6 6 7 6 8 7 1 6 8 6 6 6 7 6 8 6 7 1 6 6 6 8 6 6 6 6 6 6 9 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 14.00307 12.00000 12.00000 14.00307 12.00000 15.99491 14.00307 1.00783 12.00000 15.99491 12.00000 12.00000 12.00000 14.00307 12.00000 15.99491 12.00000 14.00307 1.00783 12.00000 12.00000 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 18.99840 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
11084.0519 24020.5035 30344.7653
0.99994 0.00556 0.00925 -0.00567 0.99992 0.01128 -0.00919 -0.01133 0.99989
1
0.00781 0.00361 0.00285
0.16282 0.07513 0.05947
19.36 24.11 37.07 45.29 57.57 65.61 71.07 89.08 97.41 103.60 114.82 134.11 142.78 165.98 178.35 193.09 212.49 228.09 266.00 280.25 288.37 290.86 334.39 351.25 359.13 367.11 380.34 383.99 434.58 450.81 471.65 486.70 507.18 527.95 559.25 565.07 574.46 590.35 626.10 653.78 670.57 682.22 709.19 722.38 735.90 764.10 808.47 820.66 853.99 862.80 874.44 886.03 947.60 964.84 1004.59 1013.72 1065.39 1100.33 1128.77 1143.06 1146.13 1149.56 1173.26 1207.03 1221.27 1235.82 1248.35 1249.32 1261.48 1296.62 1311.01 1373.50 1394.56 1414.63 1416.69 1426.94 1437.47 1485.03 1510.67 1548.64 1555.93 1564.07 1573.71 1600.06 1616.04 1619.56 1626.29 1655.37 1672.36 1707.52 1730.75 1739.41 1747.85 1755.32 1763.80 1766.69 1801.68 1826.48 1849.65 1885.50 1899.38 1904.89 1905.89 1908.51 1955.88 1977.98 1979.04 2017.19 2019.31 2036.88 2043.43 2047.21 2057.13 2068.55 2087.21 2095.19 2103.56 2127.91 2151.64 2193.66 2211.35 2222.58 2232.95 2249.95 2256.07 2259.43 2260.44 2264.62 2271.10 2299.78 2327.31 2340.79 2345.46 2349.61 2355.10 2355.75 2356.95 2362.99 2364.65 2371.51 2375.54 2377.23 2379.05 2383.51 2388.42 2397.03 2402.19 2407.45 2425.23 2562.64 2586.54 2615.03 2655.82 2746.38 2786.30 2871.46 4585.57 4593.70 4611.98 4613.68 4620.02 4635.90 4658.73 4678.05 4685.08 4694.14 4697.67 4705.87 4709.23 4713.07 4720.69 4725.54 4727.28 4731.11 4734.28 4760.71 4823.38 4829.47 4830.82 4836.01 4867.54 4882.32 4896.14 4900.05 4907.52 5264.09 5524.39 5534.83 5681.59
0.596047
0.627076
0.628020
0.530041
-1522.716490
-1522.685462
-1522.684517
-1522.782497
3.286265D-04
MUNgauss
RevisionA2.0
retrievium
21-Jan-2021
DUDE CCCCN(c1c(n(c(=O)[nH]c1=O)CCC)N)C(=O)C[NH+](C)CCOc2ccccc2F C15046067
RHF
6-31G(d)
(6D,10F)
C1
450.251658
|X|Y|Z|
108.617777 71.644311 38.222834
66.752649
19
|36.858105|
|12.466748|36.858105|
|7.485391|12.442354|36.858105|
|4.885778|7.529762|12.465329|36.858105|
|3.749813|4.918455|7.507675|12.937922|53.358707|
|3.423577|4.195977|6.033582|7.678832|18.224522|36.858105|
|2.955024|3.558772|4.573503|5.761152|10.624248|13.965886|36.858105|
|2.642948|3.027163|3.712104|4.210232|7.017379|8.007744|13.901854|53.358707|
|2.609606|2.876126|3.544263|3.735204|6.146245|6.811532|7.915203|18.644312|36.858105|
|2.319842|2.491778|2.952207|3.042795|4.793173|4.777160|5.445697|11.462344|15.994407|73.516695|
|2.911558|3.186225|4.126099|4.172630|7.093330|8.067146|7.065036|11.105422|13.932155|15.113631|53.358707|
|2.763847|2.921562|3.679059|3.571607|5.809022|5.821823|5.156331|8.039706|9.475400|13.919503|25.960413|0.500000|
|3.376424|3.845240|5.461411|5.624767|10.637317|13.255230|7.829332|9.248755|7.757217|9.598973|18.844946|0.259513|36.858105|
|3.561749|3.927426|5.653208|5.300521|9.296557|8.111747|5.357445|6.467809|5.395316|7.546849|11.539081|0.215229|15.784331|73.516695|
|2.300342|2.596857|3.006583|3.377646|5.250602|5.083289|7.618897|17.544644|7.830914|12.580879|7.064301|0.119200|4.451839|6.175981|36.858105|
|1.983675|2.220717|2.545248|2.876579|4.546756|4.146681|5.665575|10.332680|5.812339|10.141440|5.780353|0.102176|3.724961|5.393436|12.472221|36.858105|
|1.773761|1.961311|2.178749|2.422083|3.667042|3.170328|4.045367|6.727240|4.146380|7.656822|4.404602|0.081031|2.897039|4.365904|7.543901|12.464169|36.858105|
|2.771976|3.406354|4.119214|5.528504|9.167204|8.038158|14.065296|11.121023|5.262043|7.374977|6.402748|0.104846|5.172735|7.189964|6.804133|5.515958|4.175460|53.358707|
|3.247401|4.022492|5.605619|7.662977|19.210726|8.115803|5.658457|5.706167|3.865265|5.564050|6.148544|0.108115|6.439076|11.445310|3.278222|3.016193|2.460558|6.963686|36.858105|
|2.737692|3.236986|4.248831|5.285640|11.482793|7.054032|5.415994|5.756362|3.975945|5.773823|6.271302|0.111481|6.161070|10.743547|3.322709|3.187674|2.561979|6.555657|15.859326|73.516695|
|3.339706|4.100819|5.328715|6.550005|10.433023|5.106271|3.962957|4.304473|2.990262|4.497981|4.684724|0.086654|4.539949|8.796705|2.614263|2.435175|2.065217|5.157666|12.433667|14.529570|36.858105|
|2.827083|3.240660|4.006592|4.430251|7.103403|4.107404|3.311832|3.795137|2.729395|4.199041|4.306216|0.082382|3.995855|8.081155|2.338601|2.234358|1.908635|4.238117|7.853941|13.136218|12.818928|53.358707|
|2.535646|2.901270|3.561851|4.058611|6.858130|4.124428|3.408414|3.918449|2.802020|4.315260|4.361883|0.083051|3.970170|7.736797|2.421666|2.359640|2.001980|4.383135|7.815495|15.859491|9.458337|25.627932|0.500000|
|2.578853|2.893494|3.336445|3.591211|5.277852|3.157065|2.675607|3.139397|2.252102|3.545015|3.457546|0.067109|3.060564|6.050886|1.996993|1.924835|1.682783|3.529169|5.074372|8.544375|7.731336|17.380537|0.258941|36.858105|
|2.914945|3.194265|4.012937|4.046337|6.433896|4.047699|3.197275|3.789815|2.848822|4.407221|4.684154|0.092555|4.355916|9.695644|2.306579|2.183920|1.861650|3.914244|6.336462|11.061738|7.656778|17.079848|0.258186|7.606723|36.858105|
|2.417509|2.596837|3.165785|3.229915|5.235817|3.568535|2.945668|3.620378|2.779317|4.387230|4.525045|0.091774|3.955346|8.490777|2.230275|2.165233|1.846948|3.590629|4.946397|9.915165|5.158212|10.380205|0.217447|5.701705|12.579545|36.858105|
|2.143452|2.291577|2.686742|2.769628|4.330546|2.917038|2.503256|3.096264|2.336354|3.754086|3.659799|0.074052|3.096471|6.310883|1.962444|1.933391|1.679224|3.152661|4.007523|7.904067|4.431909|9.093076|0.196502|6.181032|8.034902|13.517115|73.516695|
|1.885071|2.015962|2.334060|2.443966|3.843597|2.658203|2.353877|2.957438|2.227290|3.626474|3.409647|0.069122|2.793427|5.481084|1.903934|1.915621|1.672476|2.992770|3.479849|7.126152|3.646197|6.783185|0.158620|4.717684|5.325899|8.047363|24.784475|36.858105|
|1.709860|1.798447|2.051254|2.111710|3.262463|2.312251|2.082088|2.674976|2.040808|3.384845|3.097406|0.063891|2.464243|4.807672|1.744855|1.764351|1.557910|2.643187|2.832916|5.683707|2.915002|5.056842|0.112790|3.594999|4.092790|5.784861|14.103726|13.794532|36.858105|
|1.538730|1.620316|1.829262|1.900053|2.925964|2.098371|1.933409|2.511249|1.906054|3.198236|2.831882|0.058299|2.208166|4.198830|1.664693|1.709500|1.523654|2.480478|2.496240|5.027331|2.520883|4.185569|0.094359|2.998047|3.236545|4.226621|9.260087|7.958202|13.733047|36.858105|
|1.504134|1.602308|1.807893|1.913980|2.969031|2.123593|1.983124|2.564759|1.917577|3.210381|2.806409|0.056996|2.187273|4.075387|1.713016|1.782984|1.590793|2.577608|2.544686|5.202430|2.542885|4.162133|0.096545|2.977847|3.059560|3.843818|8.187685|6.875168|7.921564|13.751960|36.858105|
|1.618750|1.749953|1.991970|2.150502|3.385981|2.381305|2.213221|2.809837|2.068933|3.412924|3.030627|0.060576|2.406334|4.458423|1.862578|1.939483|1.713430|2.898612|2.981686|6.237106|2.984715|4.974773|0.120812|3.526750|3.479979|4.325396|9.295055|7.893086|6.837432|7.920356|13.730580|36.858105|
|1.818897|1.977089|2.284280|2.466657|3.929959|2.702432|2.439242|3.039698|2.241630|3.638783|3.358725|0.066865|2.744560|5.201363|1.973728|2.017572|1.760128|3.160274|3.600260|7.619040|3.698267|6.651807|0.168649|4.621660|4.614233|6.051525|14.293444|13.788079|8.003768|6.957885|8.038348|13.874134|36.858105|
|1.971330|2.189108|2.553054|2.843472|4.604202|3.049904|2.729183|3.303291|2.379910|3.797013|3.558996|0.069310|2.988050|5.599778|2.128216|2.163072|1.871928|3.588697|4.424910|9.535856|4.639477|8.569467|0.245763|5.789038|5.146642|5.981645|12.658079|8.156450|5.298750|4.665913|5.285215|8.101317|14.162412|97.533100|
|17.552620|8.778478|6.786573|4.515851|4.941003|3.494474|3.042362|3.793556|2.802171|4.451850|4.264307|0.083301|3.547867|6.584792|2.419535|2.057889|1.838619|3.800404|3.101477|4.736004|3.066427|3.596213|0.066817|2.377637|2.776733|2.354231|3.677179|1.833392|1.676072|1.513375|1.476401|1.579979|1.765428|4.267125|0.500000|
|17.542452|8.769966|6.778034|4.503934|4.924278|3.266698|2.771095|3.384305|2.494241|3.955164|3.858918|0.075892|3.317101|6.480868|2.152766|1.884781|1.681297|3.506660|3.266307|4.917449|3.474045|4.095790|0.073705|2.768622|3.179195|2.594966|4.085480|1.992311|1.806843|1.610534|1.561098|1.675429|1.897202|4.603326|0.301708|0.500000|
|17.570815|8.792914|5.464285|4.060692|4.334067|2.924152|2.605651|3.209736|2.312040|3.709563|3.432254|0.066813|2.851783|5.269684|2.102237|1.829129|1.659595|3.403543|2.807764|4.279856|2.915460|3.409770|0.062960|2.342715|2.545931|2.148410|3.449916|1.723331|1.573561|1.426350|1.397534|1.498885|1.670105|4.059941|0.301861|0.301846|0.500000|
|8.865208|17.520169|8.852077|6.944419|6.281852|4.100648|3.664181|4.263469|2.906179|4.495378|4.234629|0.078448|3.638187|6.310069|2.741806|2.310319|2.057916|4.908409|3.677010|5.371260|3.601328|3.913971|0.073302|2.579736|2.797829|2.342467|3.705404|1.865456|1.673831|1.524804|1.518392|1.656766|1.849706|4.603209|0.210939|0.172964|0.213259|0.500000|
|8.860346|17.500576|8.831106|6.905299|6.247961|3.747154|3.219053|3.708416|2.568305|3.987939|3.838189|0.072183|3.390991|6.215954|2.372574|2.074440|1.845461|4.324168|3.958440|5.637624|4.311814|4.578027|0.082609|3.098009|3.205961|2.576313|4.119519|2.031781|1.802530|1.623197|1.609998|1.766718|2.001405|5.029695|0.172991|0.210528|0.213302|0.303999|0.500000|
|6.866961|8.827178|17.530339|8.812325|9.261437|5.407997|4.027690|4.560813|3.308760|4.957693|5.413692|0.101489|5.347849|10.998377|2.720244|2.363736|2.025890|4.885717|5.859146|7.896122|6.072562|6.339684|0.110239|3.818279|4.889206|3.645908|5.404618|2.568091|2.240323|1.965284|1.921015|2.114921|2.465078|6.179098|0.169209|0.203501|0.140366|0.173450|0.210463|0.500000|
|6.875123|8.845063|17.575181|8.881775|9.346759|6.642105|5.007386|5.719445|4.131828|6.034899|6.708630|0.121059|6.476061|11.481220|3.316464|2.727686|2.314659|5.771009|5.039170|7.199743|4.452459|4.852689|0.090550|2.953943|3.716444|3.056929|4.555343|2.253296|2.005389|1.796663|1.769888|1.932615|2.195921|5.432936|0.203977|0.169133|0.140533|0.211457|0.173451|0.305452|0.500000|
|4.564256|6.918501|8.877068|17.600918|12.592598|7.146752|6.245131|6.145887|3.811507|5.543079|5.472482|0.094671|5.045787|7.962817|3.720056|3.080594|2.611756|8.858813|5.837383|7.946759|4.926834|4.909007|0.094855|3.032949|3.318451|2.776336|4.309593|2.188363|1.917492|1.750790|1.774957|1.982997|2.230195|5.728333|0.120564|0.111672|0.109346|0.209940|0.171644|0.173577|0.213258|0.500000|
|4.540738|6.900719|8.798681|17.566768|12.423467|5.660512|4.601061|4.767935|3.129890|4.663684|4.678337|0.083974|4.428708|7.733535|2.933309|2.585912|2.219934|6.418235|7.235961|8.906207|7.480333|6.446496|0.118088|3.987787|4.048266|3.178942|4.988270|2.466296|2.113648|1.901479|1.924642|2.179228|2.509925|6.620380|0.111450|0.119298|0.108991|0.173206|0.208016|0.208285|0.173503|0.306194|0.500000|
|2.242052|2.471576|2.816709|3.036095|4.580165|4.350411|5.802637|12.602430|7.701414|14.664322|6.824036|0.120269|4.093969|5.818083|17.692477|8.871565|6.888612|6.900918|2.891945|5.183063|2.365658|2.916774|0.061119|1.846957|2.150346|2.089431|3.272973|1.785073|1.654361|1.579720|1.612434|1.732440|1.829790|4.381177|0.066462|0.058235|0.057138|0.072548|0.062257|0.071164|0.087687|0.092026|0.073441|0.500000|
|2.367801|2.713162|3.075883|3.519469|5.252951|4.832880|7.237768|12.450507|5.850897|9.289926|5.951744|0.101743|4.023391|5.711431|17.619164|8.746279|6.842148|10.459176|3.211216|5.625224|2.599931|3.109556|0.065204|1.971175|2.218387|2.110972|3.333773|1.810526|1.653659|1.576548|1.625439|1.773610|1.882251|4.607141|0.068774|0.060754|0.060582|0.081373|0.068999|0.075795|0.093056|0.112112|0.085301|0.304777|0.500000|
|1.985952|2.254118|2.598376|3.025091|4.889012|4.341208|5.976949|9.381487|5.121227|8.371414|5.484491|0.096138|3.736613|5.444100|8.807835|17.503926|8.837010|8.585971|3.295569|6.292727|2.628033|3.267828|0.071339|2.060850|2.298752|2.277210|3.633096|2.034237|1.853581|1.799327|1.898427|2.094102|2.177075|5.326629|0.056504|0.052605|0.050851|0.064842|0.059171|0.067247|0.075837|0.089617|0.076471|0.173550|0.207597|0.500000|
|1.918305|2.118630|2.445681|2.709271|4.337240|3.989103|5.104011|9.507906|6.264144|11.759269|6.162075|0.111562|3.799970|5.542658|8.925685|17.576196|8.841772|6.282915|2.948754|5.666867|2.384566|3.039851|0.065857|1.916541|2.219684|2.243249|3.542653|1.989077|1.846022|1.794350|1.866003|2.013900|2.085074|4.958373|0.055478|0.051132|0.048974|0.060400|0.054940|0.064130|0.073199|0.078633|0.067711|0.214894|0.173472|0.303800|0.500000|
|1.633387|1.797696|1.990291|2.209551|3.356538|2.838932|3.494907|5.562539|3.571534|6.609323|3.942562|0.073702|2.624699|4.029172|5.492730|8.807820|17.579794|4.926507|2.307472|4.330299|1.957754|2.495950|0.053814|1.628301|1.783621|1.789814|2.920827|1.654433|1.548572|1.529280|1.608041|1.727715|1.753406|4.172455|0.046759|0.043326|0.042589|0.051979|0.047411|0.051995|0.058141|0.065290|0.057014|0.140947|0.139869|0.213177|0.212320|0.500000|
|1.738526|1.896412|2.091406|2.273578|3.393378|2.943849|3.654660|6.235383|4.081872|7.970839|4.305960|0.080698|2.769469|4.204911|6.846250|8.782082|17.558166|4.947212|2.271122|4.173268|1.926540|2.435712|0.051747|1.583726|1.767916|1.756232|2.834951|1.584112|1.487159|1.453054|1.504792|1.605442|1.649790|3.911931|0.050495|0.045735|0.045283|0.055325|0.049270|0.054091|0.062346|0.067910|0.057667|0.204727|0.169266|0.172823|0.211188|0.302146|0.500000|
|1.790828|1.994767|2.187064|2.453832|3.640862|3.078502|3.942338|6.204271|3.708579|6.621167|4.052379|0.074197|2.744271|4.160295|6.815143|8.749783|17.535726|5.876315|2.418328|4.401640|2.048241|2.547189|0.054243|1.661660|1.806086|1.770654|2.877773|1.604591|1.489077|1.453466|1.519115|1.642523|1.691859|4.080258|0.051338|0.046829|0.046824|0.058795|0.052326|0.055964|0.064031|0.074760|0.062866|0.168613|0.202199|0.209458|0.172595|0.301970|0.301438|0.500000|
|2.834083|3.569642|4.327011|6.303555|10.597602|7.556344|9.553562|8.103750|4.346026|6.237005|5.659255|0.095040|4.837307|7.062053|5.037967|4.430586|3.528897|26.048551|5.966996|9.585889|4.383977|4.717817|0.099695|2.877276|3.077949|2.770245|4.357465|2.312471|2.014761|1.882721|1.966169|2.240027|2.465841|6.447140|0.077489|0.073630|0.071088|0.103646|0.095002|0.105370|0.117424|0.202576|0.156264|0.111442|0.153584|0.143049|0.107234|0.088083|0.086044|0.101713|0.500000|
|2.439647|2.916751|3.396494|4.306686|6.862684|5.885835|9.374649|10.224775|4.877805|7.204330|5.649144|0.095117|4.289254|6.127823|7.673944|6.733733|5.060627|26.090687|4.185938|7.341058|3.244355|3.760488|0.080288|2.349301|2.560389|2.404213|3.810866|2.068878|1.845393|1.754099|1.836447|2.056493|2.202929|5.574332|0.068493|0.063269|0.062077|0.086043|0.076385|0.083998|0.097259|0.137500|0.106681|0.150430|0.254821|0.229687|0.144711|0.119885|0.116491|0.149713|0.317020|0.500000|
|3.085734|3.825984|4.615259|5.928415|8.708371|4.409777|3.662151|3.988093|2.708446|4.126533|4.089745|0.075648|3.787260|7.005110|2.493596|2.350157|2.020348|5.043777|8.818050|11.763481|17.598707|12.360092|0.217741|7.444009|5.588814|4.213669|6.917232|3.339154|2.696078|2.382475|2.447100|2.897477|3.510274|10.135910|0.078007|0.087694|0.076803|0.095936|0.115804|0.137186|0.107120|0.131847|0.208193|0.062368|0.069957|0.071209|0.063180|0.053457|0.052031|0.056254|0.122750|0.089437|0.500000|
|3.989416|4.958950|6.535283|7.168815|9.561752|4.809084|3.705194|4.093792|2.885061|4.364625|4.567487|0.085472|4.428805|8.893094|2.494180|2.281724|1.954986|4.767130|8.657360|10.656173|17.680990|12.407062|0.183169|6.783401|7.229960|4.681360|7.136164|3.260539|2.687673|2.318667|2.298654|2.626162|3.194326|8.544748|0.098806|0.118243|0.094726|0.114488|0.148052|0.228432|0.141694|0.142794|0.232015|0.063624|0.069313|0.067214|0.062009|0.051188|0.051199|0.054027|0.109826|0.083206|0.300930|0.500000|
|2.814127|3.129225|3.524332|3.653751|5.078414|3.024156|2.555123|3.007375|2.163452|3.414380|3.328043|0.064856|2.946134|5.880720|1.918139|1.826182|1.607098|3.369428|4.606048|7.369720|7.118820|12.322746|0.180941|17.638223|6.804999|4.870322|8.970419|3.897643|3.140946|2.643201|2.586971|2.961943|3.712010|9.826254|0.070789|0.085497|0.071122|0.076038|0.095046|0.114549|0.085022|0.085092|0.114478|0.049630|0.052926|0.053817|0.050315|0.042989|0.042260|0.044266|0.075920|0.062071|0.189451|0.203893|0.500000|
|2.322006|2.539524|2.898707|3.051019|4.524113|2.831249|2.434072|2.918974|2.123734|3.383308|3.257098|0.064165|2.818681|5.601360|1.870529|1.821132|1.599890|3.185669|4.230784|7.539057|5.633928|12.364722|0.220663|17.714484|7.168088|6.231121|14.197584|5.792311|4.279185|3.451595|3.360797|3.958220|5.373556|14.204055|0.060238|0.069465|0.058963|0.063447|0.074407|0.091606|0.073143|0.073109|0.091338|0.048380|0.050902|0.053930|0.050840|0.043267|0.041978|0.043643|0.070951|0.059661|0.148019|0.141723|0.298756|0.500000|
|2.420629|2.755393|3.117984|3.481963|5.086581|3.027048|2.630885|3.070325|2.164133|3.414273|3.253693|0.062596|2.844411|5.435311|1.978603|1.923494|1.691004|3.564439|4.823052|8.183249|7.045123|12.330304|0.226989|17.643417|5.567712|4.579498|8.877118|4.213678|3.269820|2.834379|2.907196|3.511128|4.447090|13.201779|0.061929|0.070868|0.061838|0.069503|0.082809|0.095593|0.076586|0.083373|0.110031|0.050506|0.054676|0.057757|0.052789|0.045620|0.043936|0.046662|0.081923|0.066407|0.224421|0.163770|0.298842|0.299254|0.500000|
|2.963458|3.156586|3.805445|3.670053|5.433859|3.441324|2.786422|3.350754|2.523002|3.965327|4.088678|0.081922|3.688027|8.110522|2.076526|1.960258|1.697061|3.462066|4.941697|8.297918|6.297763|12.321798|0.185413|7.639977|17.634921|8.825596|12.828137|4.774387|3.851851|3.041002|2.824357|3.130331|4.034152|9.776312|0.077440|0.092215|0.072375|0.075809|0.089327|0.131422|0.096827|0.084479|0.103944|0.054336|0.055917|0.056871|0.055157|0.045201|0.045054|0.045955|0.075329|0.063391|0.137261|0.185169|0.217730|0.208552|0.149100|0.500000|
|3.296455|3.635886|4.855692|4.737076|7.750299|4.925059|3.679412|4.319279|3.292409|4.989109|5.649471|0.110833|5.592829|13.770123|2.555982|2.369252|1.994440|4.345880|7.342467|12.043863|7.703107|12.194113|0.202198|5.692784|17.653266|8.958771|10.262258|4.323435|3.515943|2.879449|2.742423|3.074667|3.883749|9.664698|0.088322|0.099648|0.078020|0.087460|0.098270|0.170176|0.127099|0.105221|0.125000|0.066252|0.067936|0.068695|0.066900|0.052529|0.052771|0.053616|0.093795|0.077577|0.149610|0.215878|0.150980|0.143796|0.126740|0.299735|0.500000|
|2.390054|2.501946|3.022241|2.972992|4.703730|3.326880|2.766464|3.486495|2.747564|4.397924|4.531562|0.094948|3.849967|8.488542|2.153765|2.079628|1.783205|3.330632|4.163962|8.080411|4.232032|7.565929|0.151910|4.505295|8.968237|17.584198|16.476409|6.550859|5.552663|4.061555|3.542190|3.757079|4.850540|10.245125|0.065461|0.071819|0.058951|0.062659|0.068092|0.096953|0.082838|0.071798|0.079962|0.056838|0.056304|0.059857|0.060343|0.047933|0.047570|0.047284|0.070147|0.062247|0.097659|0.112582|0.114209|0.136019|0.103098|0.213651|0.216788|0.500000|
|2.335731|2.544953|3.138909|3.306826|5.625091|3.951827|3.277488|4.029538|3.094768|4.843641|5.036753|0.100964|4.381771|9.061474|2.456357|2.414356|2.027923|3.948784|5.421326|12.141917|5.083791|9.424299|0.226349|4.966453|8.897648|17.604841|16.425640|7.675205|5.545279|4.309704|4.093193|4.750075|6.595958|14.932896|0.063766|0.068340|0.057689|0.064750|0.069494|0.097475|0.085429|0.079844|0.089020|0.063309|0.063836|0.071143|0.070103|0.054723|0.053200|0.053584|0.084245|0.073641|0.116712|0.122515|0.116350|0.143851|0.118579|0.173647|0.216617|0.301094|0.500000|
|1.721564|1.787043|2.028831|2.049001|3.123724|2.223392|1.991742|2.574281|1.984228|3.306416|3.034993|0.063355|2.405628|4.762531|1.677640|1.680592|1.488973|2.512418|2.669675|5.233680|2.766230|4.738710|0.101618|3.388619|4.018015|5.588838|12.859978|8.977600|17.733190|8.859926|5.627884|4.934921|5.684994|9.622201|0.046988|0.050911|0.044005|0.045996|0.049612|0.062005|0.055312|0.051616|0.056735|0.044527|0.044178|0.048593|0.048870|0.040947|0.039745|0.039547|0.052920|0.048588|0.070437|0.072515|0.084809|0.111560|0.084076|0.108930|0.096783|0.163408|0.140186|0.500000|
|1.442164|1.505349|1.684903|1.734155|2.641143|1.910829|1.773477|2.328120|1.777180|3.013427|2.626039|0.054495|2.020876|3.832760|1.555706|1.598156|1.436492|2.275298|2.211297|4.388755|2.226599|3.610859|0.079755|2.601322|2.819576|3.568442|7.477612|5.661533|8.930639|17.739566|8.918761|5.640136|4.997685|8.312103|0.039545|0.041919|0.037285|0.039461|0.041791|0.050113|0.046210|0.044669|0.048056|0.041306|0.040916|0.046378|0.046708|0.040126|0.038270|0.038030|0.047663|0.044880|0.058596|0.057693|0.065103|0.082085|0.068445|0.074848|0.070960|0.098801|0.099930|0.213815|0.500000|
|1.392575|1.480033|1.655648|1.753270|2.698374|1.945264|1.843302|2.405590|1.794145|3.032010|2.590592|0.052646|1.992906|3.669817|1.627800|1.709174|1.540790|2.412957|2.272180|4.600570|2.253926|3.584546|0.082133|2.578080|2.617520|3.173212|6.500230|4.954858|5.639548|8.914247|17.739558|8.934831|5.695928|9.572728|0.038060|0.039964|0.036122|0.039209|0.041278|0.048454|0.045178|0.045609|0.048929|0.042684|0.042943|0.050480|0.049731|0.043569|0.040527|0.040857|0.050893|0.048184|0.060853|0.056992|0.063195|0.079307|0.070843|0.067705|0.066372|0.082658|0.093836|0.123782|0.214878|0.500000|
|1.568426|1.707594|1.933396|2.116732|3.329900|2.340067|2.212304|2.803068|2.033984|3.358047|2.931196|0.058027|2.316850|4.212503|1.879043|1.979645|1.757498|2.945218|2.907984|6.079947|2.880519|4.631854|0.112876|3.295292|3.130611|3.690153|7.542830|5.641769|4.936104|5.620290|8.828726|17.745412|8.981751|16.588621|0.042487|0.044757|0.040499|0.045254|0.048000|0.056350|0.052023|0.054746|0.059845|0.048265|0.049908|0.059986|0.056781|0.049555|0.045428|0.046940|0.063489|0.058592|0.079432|0.069937|0.077273|0.099426|0.094268|0.078261|0.078273|0.089375|0.113558|0.107265|0.123618|0.212916|0.500000|
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