Gaussian 09 GINC-KIMIK2019 CBGUSER 000210714 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 419.75409999999965 0 1 AuxInfo=1/0/N:29,25,26,23,24,19,20,21,22,30,31,27,28,7,8,9,10,13,14,15,32,18,16,17,11,12,6,1,4,5,2,3/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(16,17)(18,19)(23,24)(25,26)(31,32)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,31.1,32.1/rA:57ClO1O1NNCCCCCC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s4s7;s4;s4;s2s6;s3s6;s5s9;s5s10;s6;s11;s12s16;s5;s15;s15;s16;s17;s21;s22s23;s19;s20;s18;s18;s25s26;s27;s28;s1s30s31;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s14;s14;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21137.inp" -scrdir="/scratch/" chk=000210714.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000210714 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 35 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 1 2 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 25 26 26 27 27 28 28 29 30 30 31 31 32 11 12 8 9 10 13 14 18 7 11 12 15 8 33 34 35 36 13 37 38 14 39 40 16 17 41 42 43 44 19 20 17 21 22 27 28 25 45 26 46 23 47 24 48 24 49 50 29 51 29 52 30 53 31 54 55 32 56 32 57 1.7262 1.2021 1.2026 1.4991 1.4996 1.4993 1.4963 1.4959 1.4182 1.5393 1.5557 1.5559 1.5172 1.5389 1.1119 1.1112 1.1111 1.1131 1.5413 1.1125 1.1125 1.5424 1.112 1.1119 1.4967 1.4958 1.1138 1.1136 1.1139 1.1136 1.4032 1.404 1.4137 1.3851 1.3851 1.4178 1.4176 1.3974 1.0932 1.3968 1.0939 1.4092 1.091 1.4092 1.091 1.3947 1.0911 1.0911 1.3978 1.0893 1.3982 1.0893 1.3916 1.0895 1.3918 1.0893 1.0882 1.3969 1.0906 1.3967 1.0906 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 8 8 9 13 13 14 7 7 7 11 11 12 6 6 6 8 8 33 4 4 4 7 7 35 4 4 4 13 13 37 4 4 4 14 14 39 2 2 6 3 3 6 5 5 5 9 9 41 5 5 5 10 10 43 6 6 19 11 11 17 12 12 16 5 5 27 15 15 25 15 15 26 16 16 23 17 17 24 21 21 24 22 22 23 19 19 29 20 20 29 18 18 30 18 18 31 25 25 26 27 27 32 28 28 32 1 1 30 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 9 10 10 14 18 18 11 12 15 12 15 15 8 33 34 33 34 34 7 35 36 35 36 36 13 37 38 37 38 38 14 39 40 39 40 40 6 16 16 6 17 17 9 41 42 41 42 42 10 43 44 43 44 44 19 20 20 17 21 21 16 22 22 27 28 28 25 45 45 26 46 46 23 47 47 24 48 48 24 49 49 23 50 50 29 51 51 29 52 52 30 53 53 31 54 54 26 55 55 32 56 56 32 57 57 30 31 31 111.1529 111.1776 109.4748 110.6659 118.0474 118.0471 110.6571 109.8261 109.0207 103.9594 111.42 111.8901 113.3366 109.5059 108.7621 109.2558 110.4289 105.2331 107.7083 113.0106 109.2925 111.0268 109.2598 106.4953 109.2491 108.4131 112.9679 109.186 109.7879 107.1523 109.1113 113.0556 108.3861 109.76 108.8808 107.5538 126.2703 126.1047 107.6095 126.0723 126.2271 107.6778 109.2991 109.6493 111.2689 109.1136 109.9659 107.5043 109.4002 111.2714 109.6635 109.8568 109.0934 107.5131 120.6264 120.1035 119.2192 110.3192 128.6519 121.0287 110.2564 128.705 121.0385 120.4872 120.5627 118.6803 120.2591 120.6087 119.1286 120.2906 120.4307 119.2766 118.0743 120.8994 121.0262 118.0703 120.9057 121.0239 120.8965 119.2368 119.8666 120.8916 119.2383 119.87 120.3246 119.6412 120.0338 120.293 119.67 120.0367 120.6156 120.1603 119.2182 120.6117 120.1858 119.197 119.5908 120.2139 120.1944 119.3159 120.3564 120.3276 119.3188 120.3512 120.3299 119.2707 119.2734 121.4558 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 9 9 9 10 10 10 8 8 8 10 10 10 8 8 8 9 9 9 14 14 14 18 18 18 13 13 13 18 18 18 13 13 14 14 11 11 11 12 12 12 15 15 15 7 7 12 12 15 15 7 7 11 11 15 15 7 7 11 11 12 12 6 6 6 33 33 33 34 34 34 4 4 4 37 37 37 38 38 38 4 4 4 39 39 39 40 40 40 2 2 6 6 3 3 6 6 6 6 20 20 6 6 19 19 11 11 21 21 11 11 17 17 12 12 16 16 5 5 28 28 5 5 27 27 15 15 45 45 15 15 46 46 16 16 47 47 17 17 48 48 21 21 49 49 19 19 51 51 20 20 52 52 18 18 53 53 18 18 54 54 27 27 56 56 28 28 57 57 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 30 30 30 30 31 31 31 31 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 18 18 18 18 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 17 17 17 17 21 21 21 21 22 22 22 22 27 27 27 27 28 28 28 28 25 25 25 25 26 26 26 26 23 23 23 23 24 24 24 24 24 24 24 24 29 29 29 29 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 32 32 32 32 7 35 36 7 35 36 13 37 38 13 37 38 14 39 40 14 39 40 9 41 42 9 41 42 10 43 44 10 43 44 27 28 27 28 8 33 34 8 33 34 8 33 34 2 16 2 16 2 16 3 17 3 17 3 17 19 20 19 20 19 20 4 35 36 4 35 36 4 35 36 5 41 42 5 41 42 5 41 42 5 43 44 5 43 44 5 43 44 17 21 17 21 16 22 16 22 25 45 25 45 26 46 26 46 12 22 12 22 23 47 23 47 24 48 24 48 30 53 30 53 31 54 31 54 29 51 29 51 29 52 29 52 24 49 24 49 23 50 23 50 22 50 22 50 26 55 26 55 25 55 25 55 32 56 32 56 32 57 32 57 1 31 1 31 1 30 1 30 -84.2782 38.7339 157.1257 153.4948 -83.4931 34.8987 175.7352 56.8452 -61.7541 -61.0559 -179.946 61.4548 -175.8317 61.7335 -57.4026 60.9741 -61.4607 179.4032 -58.9524 -178.5181 62.6851 160.6614 41.0957 -77.7011 59.0157 -62.5546 178.627 -160.598 77.8317 -40.9867 -24.5649 161.48 -162.0356 24.0093 53.4667 -68.8001 176.6984 -60.7368 176.9964 62.4949 176.3413 54.0745 -60.427 56.7547 -121.878 174.6084 -4.0242 -64.7149 116.6524 -55.8722 122.4723 -174.2989 4.0456 65.3411 -116.3144 90.7918 -86.5931 -146.7916 35.8234 -30.886 151.7291 173.2519 49.0329 -68.1311 -64.3423 171.4387 54.2747 50.942 -73.277 169.559 59.5014 179.3971 -62.9198 177.9098 -62.1944 55.4887 -64.8937 55.0021 172.6852 -59.5144 62.9053 -179.4761 64.8791 -172.7011 -55.0826 -177.6334 -55.2137 62.4049 -176.0126 4.1488 2.6229 -177.2156 175.6674 -4.4412 -2.6739 177.2175 -179.0595 0.2483 -1.6516 177.6562 179.0639 -0.4055 1.6422 -177.8272 0.0316 -179.8695 179.8845 -0.0166 179.8086 -0.0731 -0.0148 -179.8965 -179.8447 0.0523 0.0364 179.9334 -173.6475 5.4625 0.4199 179.5299 173.643 -5.5014 -0.4198 -179.5642 0.585 -179.6311 -178.733 1.0509 -0.5651 179.6486 178.9104 -0.8759 0.0256 -179.8994 179.9071 -0.0179 -0.0255 179.9027 -179.9224 0.0058 -0.0055 -179.9332 179.919 -0.0087 0.508 -179.8337 -179.2751 0.3833 -0.5177 179.8238 179.2678 -0.3907 -0.3415 179.7513 -179.4598 0.6331 0.3413 -179.7623 179.4941 -0.6095 -179.7185 0.2604 0.1887 -179.8324 179.7186 -0.2603 -0.1778 179.8433 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 342 342 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 30381 NPrTT= 154481 LenC2= 22790 LenP2D= 68386. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 378 RedAO= T EigKep= 3.62D-04 NBF= 378 NBsUse= 378 1.00D-06 EigRej= -1.00D+00 NBFU= 378 Using GEDIIS/GDIIS optimizer. local minimum Step number 34 out of a maximum of 342 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00206 0.00244 0.00304 0.00405 0.00417 0.00478 0.00545 0.00646 0.00751 0.00920 0.01028 0.01455 0.01549 0.01727 0.01807 0.01930 0.01983 0.02006 0.02024 0.02040 0.02059 0.02071 0.02085 0.02095 0.02108 0.02109 0.02116 0.02120 0.02121 0.02121 0.02125 0.02143 0.02149 0.02162 0.02165 0.02166 0.02169 0.02271 0.02519 0.02565 0.02821 0.03644 0.04117 0.04334 0.04491 0.04518 0.04644 0.04743 0.05305 0.05403 0.05589 0.05850 0.06074 0.06498 0.07686 0.08028 0.08461 0.08608 0.08756 0.08949 0.08951 0.09170 0.09314 0.09782 0.12523 0.12580 0.12872 0.13561 0.14906 0.15370 0.15660 0.15944 0.15983 0.15993 0.15999 0.16000 0.16000 0.16001 0.16003 0.16008 0.16067 0.16111 0.16435 0.18067 0.19101 0.21338 0.21780 0.21982 0.22000 0.22019 0.22066 0.22175 0.22343 0.22565 0.23307 0.23700 0.24400 0.24469 0.24793 0.24856 0.24933 0.25011 0.25448 0.26323 0.26971 0.27164 0.27484 0.28684 0.29404 0.30246 0.30761 0.31089 0.31508 0.31605 0.31831 0.31924 0.32216 0.32277 0.32342 0.32351 0.32380 0.32399 0.32412 0.32447 0.32509 0.32668 0.32986 0.33365 0.33808 0.34434 0.34598 0.34676 0.34688 0.34701 0.34708 0.34724 0.34747 0.34771 0.34893 0.34965 0.35090 0.35227 0.36623 0.38381 0.38636 0.39516 0.41460 0.41873 0.42317 0.42993 0.43426 0.44632 0.45103 0.45416 0.45901 0.45957 0.46123 0.46365 0.46811 0.46831 0.47170 0.47634 0.50439 0.73239 1.03657 RFO step: Lambda=-4.35938028D-08. 1 2 3 0.00146924 0.00000113 0.00000000 0.00000055 0.00000004 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 3.45667 2.37974 2.38076 2.79828 2.79987 2.79985 2.79107 2.80155 2.67384 2.94446 2.94024 2.93993 2.94136 2.91850 2.08610 2.08880 2.11750 2.08962 2.90867 2.08623 2.11637 2.90515 2.11645 2.08904 2.81971 2.81933 2.08543 2.10605 2.10440 2.07983 2.68155 2.68235 2.67994 2.66409 2.66444 2.70201 2.70343 2.67012 2.06821 2.66920 2.06875 2.67176 2.06830 2.67169 2.06825 2.69003 2.07006 2.07010 2.67012 2.07092 2.67077 2.07088 2.66675 2.06527 2.66064 2.06694 2.07058 2.65509 2.06775 2.66159 2.06780 1.97891 1.98065 1.90930 1.97008 2.08775 2.09585 1.97337 1.95493 1.89650 1.78733 1.92193 1.92830 1.98643 1.89867 1.86392 1.90488 1.92953 1.87699 1.94360 1.94362 1.88348 1.92167 1.89953 1.86952 1.93950 1.91335 1.93530 1.89643 1.89900 1.87884 1.92139 1.94911 1.90003 1.90349 1.89986 1.88909 2.19652 2.19598 1.89042 2.19300 2.19831 1.89173 1.93637 1.90440 1.94189 1.88198 1.90619 1.89149 1.94260 1.91928 1.92236 1.89375 1.90160 1.88298 2.10776 2.09739 2.07536 1.91575 2.25222 2.11499 1.91426 2.25410 2.11466 2.12435 2.11210 2.04620 2.10167 2.09473 2.08674 2.10241 2.09217 2.08857 2.05743 2.10194 2.12382 2.05738 2.10212 2.12368 2.11080 2.09167 2.08071 2.11107 2.09140 2.08072 2.10239 2.08512 2.09567 2.10173 2.08541 2.09604 2.11915 2.10703 2.05675 2.12086 2.10325 2.05865 2.08274 2.10019 2.10026 2.08616 2.09508 2.10183 2.08542 2.09610 2.10159 2.08836 2.08633 2.10849 -1.37845 0.77382 2.82098 2.71237 -1.41855 0.62861 3.01106 0.91448 -1.15766 -1.04214 -3.13873 1.07233 -3.00734 1.15872 -0.92609 1.04684 -1.07029 3.12809 -0.90238 -2.97341 1.22363 2.76343 0.69239 -1.39375 0.92068 -1.17846 3.03175 -2.74782 1.43623 -0.63675 0.05165 -3.05395 -2.52786 0.64972 0.93073 -1.19715 3.06493 -1.07792 3.07739 1.05628 3.07009 0.94221 -1.07890 0.81018 -2.30777 2.91701 -0.20094 -1.31494 1.85030 -0.80553 2.31893 -2.92506 0.19940 1.31143 -1.84730 1.55958 -1.50264 -2.55344 0.66752 -0.59167 2.62929 2.98825 0.82351 -1.22076 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-0.00055 -0.00036 -0.00086 -0.00083 -0.00081 -0.00066 -0.00063 -0.00061 -0.00082 -0.00079 -0.00077 -0.00011 0.00009 -0.00033 -0.00013 -0.00011 0.00009 -0.00013 -0.00012 0.00011 0.00013 -0.00005 -0.00004 0.00144 0.00148 0.00133 0.00137 0.00145 0.00148 0.00004 -0.00006 -0.00007 -0.00008 -0.00018 -0.00019 -0.00001 -0.00011 -0.00011 0.00004 0.00013 0.00000 0.00009 0.00019 0.00006 0.00009 0.00018 0.00005 0.00034 0.00038 0.00041 0.00027 0.00031 0.00034 0.00025 0.00029 0.00031 0.00029 0.00023 0.00008 0.00003 -0.00007 -0.00002 -0.00008 -0.00003 0.00000 -0.00006 -0.00004 -0.00010 0.00001 -0.00011 0.00004 -0.00008 0.00000 -0.00005 0.00005 0.00000 0.00004 0.00004 -0.00002 -0.00002 -0.00004 -0.00004 0.00002 0.00002 0.00015 -0.00001 -0.00003 -0.00019 -0.00014 -0.00028 0.00004 -0.00010 0.00002 0.00001 0.00008 0.00007 -0.00002 -0.00003 0.00010 0.00009 0.00001 0.00000 0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00003 0.00001 -0.00002 0.00000 0.00003 0.00001 0.00003 0.00000 -0.00004 0.00016 0.00011 -0.00002 -0.00008 0.00011 0.00005 -0.00002 0.00002 0.00003 0.00006 0.00003 -0.00001 0.00009 0.00006 3.45674 2.37982 2.38086 2.79835 2.79992 2.79986 2.79113 2.80165 2.67383 2.94453 2.94020 2.93982 2.94135 2.91845 2.08609 2.08877 2.11749 2.08961 2.90859 2.08623 2.11638 2.90518 2.11644 2.08904 2.81967 2.81929 2.08545 2.10605 2.10439 2.07988 2.68152 2.68238 2.67996 2.66410 2.66444 2.70198 2.70341 2.67012 2.06821 2.66918 2.06875 2.67172 2.06830 2.67166 2.06825 2.69005 2.07006 2.07009 2.67010 2.07092 2.67076 2.07088 2.66676 2.06529 2.66066 2.06693 2.07058 2.65507 2.06774 2.66158 2.06780 1.97885 1.98068 1.90918 1.97030 2.08759 2.09575 1.97322 1.95482 1.89653 1.78731 1.92203 1.92846 1.98642 1.89856 1.86394 1.90492 1.92957 1.87701 1.94353 1.94367 1.88344 1.92179 1.89952 1.86947 1.93941 1.91339 1.93526 1.89653 1.89909 1.87874 1.92143 1.94908 1.90004 1.90340 1.89997 1.88907 2.19652 2.19597 1.89043 2.19296 2.19831 1.89177 1.93647 1.90441 1.94187 1.88202 1.90619 1.89136 1.94271 1.91926 1.92226 1.89377 1.90159 1.88300 2.10787 2.09730 2.07534 1.91573 2.25225 2.11498 1.91422 2.25414 2.11465 2.12434 2.11211 2.04620 2.10166 2.09474 2.08674 2.10243 2.09212 2.08861 2.05744 2.10191 2.12384 2.05738 2.10208 2.12372 2.11081 2.09170 2.08068 2.11107 2.09144 2.08068 2.10241 2.08513 2.09565 2.10171 2.08544 2.09603 2.11915 2.10704 2.05674 2.12088 2.10326 2.05862 2.08274 2.10018 2.10026 2.08614 2.09506 2.10186 2.08537 2.09610 2.10163 2.08836 2.08629 2.10853 -1.37902 0.77339 2.82050 2.71200 -1.41878 0.62833 3.01073 0.91405 -1.15796 -1.04259 -3.13927 1.07191 -3.00722 1.15895 -0.92582 1.04712 -1.06990 3.12852 -0.90183 -2.97298 1.22422 2.76407 0.69292 -1.39306 0.91991 -1.17930 3.03096 -2.74871 1.43527 -0.63765 0.05109 -3.05432 -2.52841 0.64936 0.92987 -1.19797 3.06412 -1.07858 3.07676 1.05567 3.06926 0.94142 -1.07967 0.81007 -2.30767 2.91668 -0.20106 -1.31505 1.85039 -0.80566 2.31881 -2.92495 0.19953 1.31138 -1.84734 1.56102 -1.50116 -2.55211 0.66889 -0.59022 2.63077 2.98828 0.82345 -1.22082 -1.17058 2.94777 0.90350 0.89061 -1.27422 2.96469 0.96442 3.04903 -1.18236 3.07106 -1.12750 0.92428 -1.17117 0.91345 2.96523 -0.98649 1.12769 -3.10961 1.15759 -3.01141 -0.96553 -3.06794 -0.95375 1.09212 -2.98260 0.13626 0.13515 -3.02918 2.99391 -0.12799 -0.13049 3.03079 -3.07534 0.05623 -0.01216 3.11940 3.07610 -0.05706 0.01244 -3.12072 -0.00294 3.12082 -3.12389 -0.00014 -3.12289 0.01907 -0.00631 3.13566 3.12634 -0.01526 0.00641 -3.13519 -3.09178 0.07505 0.01494 -3.10142 3.10095 -0.00877 -0.00603 -3.11574 0.00351 -3.14118 -3.12810 0.01039 -0.00405 3.14116 3.12913 -0.00885 0.00646 -3.13774 -3.13551 0.00347 -0.00623 3.13786 3.13538 -0.00372 -0.00021 3.13891 -3.13920 -0.00009 0.00503 -3.14051 -3.13345 0.00419 -0.00476 3.14079 3.13319 -0.00445 -0.01332 -3.13867 3.10374 -0.02161 -0.00440 -3.13227 3.10611 -0.02177 -3.13559 0.00235 -0.01030 3.12763 -3.13887 0.00638 -0.01104 3.13421 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000066 0.000007 0.006854 0.001469 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.214772e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 1 2 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 25 26 26 27 27 28 28 29 30 30 31 31 32 11 12 8 9 10 13 14 18 7 11 12 15 8 33 34 35 36 13 37 38 14 39 40 16 17 41 42 43 44 19 20 17 21 22 27 28 25 45 26 46 23 47 24 48 24 49 50 29 51 29 52 30 53 31 54 55 32 56 32 57 1.8292 1.2593 1.2598 1.4808 1.4816 1.4816 1.477 1.4825 1.4149 1.5581 1.5559 1.5557 1.5565 1.5444 1.1039 1.1053 1.1205 1.1058 1.5392 1.104 1.1199 1.5373 1.12 1.1055 1.4921 1.4919 1.1036 1.1145 1.1136 1.1006 1.419 1.4194 1.4182 1.4098 1.41 1.4298 1.4306 1.413 1.0944 1.4125 1.0947 1.4138 1.0945 1.4138 1.0945 1.4235 1.0954 1.0954 1.413 1.0959 1.4133 1.0959 1.4112 1.0929 1.408 1.0938 1.0957 1.405 1.0942 1.4085 1.0942 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 8 8 9 13 13 14 7 7 7 11 11 12 6 6 6 8 8 33 4 4 4 7 7 35 4 4 4 13 13 37 4 4 4 14 14 39 2 2 6 3 3 6 5 5 5 9 9 41 5 5 5 10 10 43 6 6 19 11 11 17 12 12 16 5 5 27 15 15 25 15 15 26 16 16 23 17 17 24 21 21 24 22 22 23 19 19 29 20 20 29 18 18 30 18 18 31 25 25 26 27 27 32 28 28 32 1 1 30 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 9 10 10 14 18 18 11 12 15 12 15 15 8 33 34 33 34 34 7 35 36 35 36 36 13 37 38 37 38 38 14 39 40 39 40 40 6 16 16 6 17 17 9 41 42 41 42 42 10 43 44 43 44 44 19 20 20 17 21 21 16 22 22 27 28 28 25 45 45 26 46 46 23 47 47 24 48 48 24 49 49 23 50 50 29 51 51 29 52 52 30 53 53 31 54 54 26 55 55 32 56 56 32 57 57 30 31 31 113.3834 113.4829 109.3948 112.8772 119.6193 120.0832 113.0658 112.009 108.6613 102.4065 110.1188 110.4834 113.8138 108.7859 106.7947 109.1416 110.554 107.5438 111.3599 111.3613 107.9154 110.1035 108.8352 107.1153 111.1252 109.6268 110.8845 108.6572 108.8045 107.6496 110.0876 111.6757 108.864 109.0618 108.8542 108.237 125.8516 125.8204 108.3128 125.6496 125.9541 108.3883 110.9461 109.1142 111.2619 107.8293 109.2168 108.3743 111.3029 109.9668 110.1431 108.504 108.9537 107.8871 120.7658 120.1718 118.9092 109.7643 129.0429 121.1802 109.679 129.1505 121.1611 121.7165 121.0145 117.2386 120.4166 120.0194 119.5615 120.4593 119.8728 119.6661 117.8823 120.4321 121.6856 117.8792 120.4428 121.6781 120.9401 119.8437 119.216 120.9551 119.8282 119.2165 120.4583 119.4686 120.0729 120.4203 119.4852 120.0942 121.4182 120.7237 117.8429 121.5162 120.5072 117.9522 119.332 120.3319 120.3358 119.528 120.0394 120.426 119.4855 120.0974 120.4123 119.6542 119.5377 120.8078 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 9 9 9 10 10 10 8 8 8 10 10 10 8 8 8 9 9 9 14 14 14 18 18 18 13 13 13 18 18 18 13 13 14 14 11 11 11 12 12 12 15 15 15 7 7 12 12 15 15 7 7 11 11 15 15 7 7 11 11 12 12 6 6 6 33 33 33 34 34 34 4 4 4 37 37 37 38 38 38 4 4 4 39 39 39 40 40 40 2 2 6 6 3 3 6 6 6 6 20 20 6 6 19 19 11 11 21 21 11 11 17 17 12 12 16 16 5 5 28 28 5 5 27 27 15 15 45 45 15 15 46 46 16 16 47 47 17 17 48 48 21 21 49 49 19 19 51 51 20 20 52 52 18 18 53 53 18 18 54 54 27 27 56 56 28 28 57 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 30 30 30 30 31 31 31 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 18 18 18 18 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 17 17 17 17 21 21 21 21 22 22 22 22 27 27 27 27 28 28 28 28 25 25 25 25 26 26 26 26 23 23 23 23 24 24 24 24 24 24 24 24 29 29 29 29 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 32 32 32 7 35 36 7 35 36 13 37 38 13 37 38 14 39 40 14 39 40 9 41 42 9 41 42 10 43 44 10 43 44 27 28 27 28 8 33 34 8 33 34 8 33 34 2 16 2 16 2 16 3 17 3 17 3 17 19 20 19 20 19 20 4 35 36 4 35 36 4 35 36 5 41 42 5 41 42 5 41 42 5 43 44 5 43 44 5 43 44 17 21 17 21 16 22 16 22 25 45 25 45 26 46 26 46 12 22 12 22 23 47 23 47 24 48 24 48 30 53 30 53 31 54 31 54 29 51 29 51 29 52 29 52 24 49 24 49 23 50 23 50 22 50 22 50 26 55 26 55 25 55 25 55 32 56 32 56 32 57 32 57 1 31 1 31 1 30 1 -78.9793 44.3366 161.6303 155.4071 -81.277 36.0167 172.5209 52.3956 -66.3289 -59.7105 -179.8358 61.4398 -172.3078 66.39 -53.0609 59.9793 -61.3229 179.2262 -51.7025 -170.364 70.1088 158.3326 39.6711 -79.8561 52.7511 -67.5208 173.7063 -157.4384 82.2897 -36.4832 2.9596 -174.9785 -144.8355 37.2264 53.3271 -68.5914 175.6077 -61.76 176.3216 60.5206 175.903 53.9845 -61.8164 46.4198 -132.2252 167.1323 -11.5128 -75.3405 106.0145 -46.1534 132.8648 -167.5936 11.4247 75.1394 -105.8423 89.3574 -86.0951 -146.3014 38.246 -33.9001 150.6473 171.214 47.1835 -69.9442 -67.0646 168.9049 51.7773 51.0292 -73.0013 169.871 55.2549 174.6893 -67.7444 175.9536 -64.612 52.9543 -67.1082 52.3262 169.8925 -56.5413 64.5902 -178.1911 66.3095 -172.5589 -55.3402 -175.7942 -54.6627 62.556 -170.9071 7.7938 7.7385 -173.5606 171.5428 -7.3323 -7.4717 173.6532 -176.2039 3.225 -0.6948 178.7341 176.2468 -3.2633 0.7103 -178.7998 -0.1681 178.8125 -178.9888 -0.0082 -178.9312 1.0903 -0.3602 179.6613 179.1285 -0.872 0.3663 -179.6342 -177.1549 4.3004 0.8576 -177.6872 177.6796 -0.4862 -0.3476 -178.5134 0.2 -179.977 -179.2315 0.5916 -0.2308 179.977 179.2803 -0.5119 0.3693 -179.7793 -179.6525 0.1989 -0.3555 179.7863 179.645 -0.2132 -0.0121 179.847 -179.8644 -0.0053 0.2882 -179.9368 -179.5338 0.2412 -0.2728 179.9522 179.5181 -0.2569 -0.7633 -179.83 177.8219 -1.2447 -0.2508 -179.4611 177.9603 -1.2501 -179.6546 0.1335 -0.5917 179.1965 -179.8456 0.366 -0.6378 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 419.75409999999965 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0.02148 0.00608 -0.00200 -0.01214 -0.00427 0.02534 0.00908 0.00168 -0.00019 -0.00372 0.00016 -0.00308 0.00170 0.07236 0.00047 0.00442 -0.06227 0.00003 0.00077 -0.05115 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 31 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 32 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 1 -4.8978 -3.0138 -0.0603 5.7511 -227.7766 -173.8062 -191.2623 10.5446 8.5724 -3.2294 -30.1616 23.8088 6.3528 10.5446 8.5724 -3.2294 -721.0163 -47.2906 10.4206 -196.3396 -59.7118 48.5380 -54.5175 -2.7247 -4.7985 -49.2380 -32101.6260 -3854.7612 -1723.7610 -89.6548 859.5137 85.4401 -43.8159 442.8646 -33.8266 -4725.9775 -4663.2265 -870.5088 -163.4441 174.6347 -6.1921 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 419.75409999999965 AuxInfo=1/0/N:29,25,26,23,24,19,20,21,22,30,31,27,28,7,8,9,10,13,14,15,32,18,16,17,11,12,6,1,4,5,2,3/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(16,17)(18,19)(23,24)(25,26)(31,32)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,31.1,32.1/rA:57ClO1O1NNCCCCCC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s4s7;s4;s4;s2s6;s3s6;s5s9;s5s10;s6;s11;s12s16;s5;s15;s15;s16;s17;s21;s22s23;s19;s20;s18;s18;s25s26;s27;s28;s1s30s31;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s14;s14;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2511465 0.0425293 0.0394796 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 338 340 340 342 342 MxSgAt= 57 MxSgA2= 57. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 30381 NPrTT= 154481 LenC2= 22507 LenP2D= 67513. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 378 RedAO= T EigKep= 3.69D-04 NBF= 378 NBsUse= 378 1.00D-06 EigRej= -1.00D+00 NBFU= 378 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 338 339 340 341 342 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -1761.55153997570 -1761.71482608237 -0.163286106666 -1761.86649723773 -0.151671155364 -1760.86435258221 1.002144655525 -1761.93470658838 -1.070354006173 -1762.02678376809 -0.092077179708 -1762.02969493674 -0.002911168654 -1762.02991274637 -0.000217809629 -1762.02993812089 -0.000025374514 -1762.02978076843 0.000157352460 -1762.02979196781 -0.000011199382 -1762.02978499845 0.000006969361 -1762.02979429780 -0.000009299350 -1762.02979453108 -0.000000233280 -1762.02979453290 -0.000000001823 -1762.02979453336 -0.000000000459 -1762.02979453341 -0.000000000045 -1762.02979453340 0.000000000003 -1762.02979453 18 1.755434870003e+03 -1.026767160283e+04 3.677774123022e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 451852 IEndB= 451852 NGot= 939524096 MDV= 939232147 LenX= 939232147 LenY= 939088822 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.92694025e+00 -1.18572858e+00 -2.37123892e-02 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 17 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 0.047603180 0.001540950 -0.006903729 0.002583985 0.006347584 0.084510375 0.026549816 0.027680698 -0.075634815 -0.001941927 -0.019527681 -0.005953796 -0.005632061 0.013139820 0.009417203 0.001058511 -0.006102794 -0.001947808 0.008376263 0.007043642 0.004182655 0.004730568 0.009617901 0.008462983 -0.001695613 0.012420936 0.005503681 0.000788199 0.010289211 0.007282329 -0.001362410 -0.010018791 -0.082512613 -0.024038233 -0.030399957 0.073811393 0.001122567 -0.007461279 -0.007423242 0.001862952 -0.010191058 -0.004413201 -0.001711756 -0.002760815 -0.000712413 0.005028658 0.013677063 -0.004206951 0.003016263 0.011784835 0.008742822 -0.012216714 -0.005861835 -0.001860762 0.002828116 -0.000546917 -0.011443423 0.001010410 -0.003299498 0.011471691 -0.005672433 -0.011187553 0.009737305 -0.002324084 -0.008149953 -0.013431839 -0.004258751 -0.006464949 0.015788281 0.000662045 -0.002032379 -0.017409148 -0.001348660 0.005567948 -0.007321605 -0.003000783 0.003866117 0.007882842 -0.006420379 0.001931931 -0.001126689 -0.005550197 -0.001108089 0.003534682 -0.006133766 0.009112252 0.000425911 0.002249132 0.003476178 -0.004501874 0.003627646 -0.002181255 0.004354861 -0.022646963 -0.001049018 0.003071540 -0.001096475 -0.004336610 -0.002343100 -0.002748739 -0.003591207 0.000252504 0.002076504 -0.001500054 -0.003789551 0.003176762 0.003065213 -0.002395911 0.003209840 -0.002539700 0.002001549 0.000869236 -0.003748774 0.001115813 0.000622960 -0.001165845 -0.003564441 0.000701147 0.001677205 -0.003198230 -0.006057895 -0.003243220 0.006999848 -0.000135431 -0.001347760 0.000934022 -0.000632521 0.000191256 -0.001583359 -0.007676727 0.003913256 -0.004168596 -0.000290956 -0.000710554 0.000338576 -0.000242317 -0.000474411 -0.000751312 -0.000191485 0.000131156 0.002710722 0.000551745 0.000805262 -0.002525469 -0.001350622 -0.002758630 0.000376769 -0.001098062 -0.002520105 -0.001430070 -0.000679862 0.002389896 -0.003777093 -0.001465243 0.001462496 0.003961531 0.002262607 0.001264979 -0.001903811 0.002740029 -0.000836433 0.001548125 -0.002892936 0.004483426 0.000195522 0.001313243 0.001163862 -0.001852318 0.001891618 -0.000927949 0.001471633 0.084510375 0.014459088 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1762.05429382253 -1762.05431676117 -0.000022938643 -1762.05431780029 -0.000001039123 -1762.05425623164 0.000061568655 -1762.05426431883 -0.000008087189 -1762.05425840489 0.000005913938 -1762.05426537307 -0.000006968185 -1762.05426562292 -0.000000249847 -1762.05426562405 -0.000000001133 -1762.05426562432 -0.000000000271 -1762.05426562438 -0.000000000053 -1762.05426562 11 1.754186558487e+03 -1.019062021840e+04 3.639986784338e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 451852 IEndB= 451852 NGot= 939524096 MDV= 939232147 LenX= 939232147 LenY= 939088822 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.688369 -18.778824 -18.778481 -14.016959 -13.998047 -10.008685 -10.008490 -9.948483 -9.947638 -9.946760 -9.946483 -9.946433 -9.946117 -9.944710 -9.944385 -9.944344 -9.932964 -9.931767 -9.931632 -9.927154 -9.926151 -9.924861 -9.911265 -9.910768 -9.910726 -9.910597 -9.910246 -9.908071 -9.907601 -9.906723 -9.905509 -9.904256 -9.167389 -6.993064 -6.979367 -6.979252 -0.974939 -0.970608 -0.876837 -0.840568 -0.827229 -0.792494 -0.790643 -0.764926 -0.745045 -0.723250 -0.716116 -0.705017 -0.691652 -0.679463 -0.678494 -0.668337 -0.648277 -0.617478 -0.607871 -0.596778 -0.588202 -0.555168 -0.552920 -0.548185 -0.542685 -0.533802 -0.520629 -0.512442 -0.502320 -0.486215 -0.472487 -0.458319 -0.444853 -0.441498 -0.436055 -0.435036 -0.429611 -0.422974 -0.418535 -0.416410 -0.409526 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0.282485 0.289141 0.290854 0.295493 0.301530 0.304072 0.307456 0.308755 0.313048 0.313181 0.315888 0.322727 0.325412 0.327848 0.334707 0.337118 0.340586 0.341821 0.346782 0.350803 0.352206 0.355566 0.358164 0.360303 0.362614 0.370464 0.373003 0.374762 0.379727 0.387434 0.390300 0.391025 0.393750 0.397602 0.398597 0.401777 0.404126 0.409983 0.412444 0.416264 0.419985 0.429292 0.429739 0.435091 0.437575 0.440663 0.445816 0.452581 0.459585 0.467802 0.470760 0.474102 0.482690 0.483485 0.489147 0.497002 0.504618 0.505691 0.508559 0.514437 0.520198 0.531092 0.535528 0.553303 0.562478 0.566127 0.583145 0.585888 0.588450 0.594376 0.596213 0.608572 0.609822 0.618246 0.618581 0.622495 0.628476 0.640084 0.641819 0.650486 0.665624 0.669378 0.693766 0.701455 0.702035 0.703563 0.718465 0.727934 0.746908 0.755791 0.765902 0.787682 0.795919 0.799513 0.816004 0.818312 0.825418 0.836576 0.839035 0.843276 0.856233 0.862902 0.878577 0.889356 0.892962 0.912303 0.914216 0.919931 0.939252 0.943427 0.946381 0.956320 0.966687 0.970283 0.972609 0.977482 0.992497 0.997454 1.003180 1.025105 1.031403 1.038287 1.050752 1.055592 1.068904 1.075339 1.090844 1.103238 1.104914 1.119768 1.127700 1.137212 1.145169 1.152028 1.154024 1.158175 1.176848 1.198105 1.215482 1.222840 1.227912 1.239697 1.261997 1.271255 1.276025 1.288651 1.321083 1.325352 1.351688 1.357978 1.415402 1.439236 1.441959 1.459153 1.515387 1.538086 1.567357 1.598242 1.730181 1.784443 5.889311 5.920098 5.924021 8.818578 22.269827 22.288757 22.372073 22.482018 22.504458 22.537321 22.545352 22.547927 22.558171 22.566727 22.571429 22.576103 22.592802 22.615074 22.628543 22.632699 22.647374 22.667387 22.674245 22.685874 22.688700 22.691096 22.699495 22.736447 22.763535 22.776299 22.780483 31.545901 31.566883 41.550678 41.573276 217.719927 137.016924 29.116281 29.116314 22.047265 22.048859 15.953692 15.953723 15.956511 15.957277 15.955989 15.955704 15.951100 15.950819 15.955109 15.954278 15.954812 15.957338 15.957407 15.955167 15.957380 15.957560 15.957009 15.955007 15.955510 15.954848 15.955317 15.956287 15.954134 15.954145 15.956107 15.954892 15.954844 21.398088 20.479209 20.497573 20.497353 2.599388 2.676914 1.707299 1.798685 1.559434 1.895645 1.545458 1.519820 2.224782 1.560756 1.662029 1.453911 1.632118 1.604834 1.607260 1.774808 1.712276 1.682600 1.774894 1.434019 1.602721 1.433898 1.527616 1.510762 1.500631 1.521802 1.742361 1.234468 1.303229 1.128688 1.065716 1.336274 1.456793 1.477049 1.348547 1.385149 1.215483 1.200515 1.245755 1.360844 1.325718 1.385107 1.386172 1.441200 1.334379 2.004721 1.486996 1.301604 1.405040 1.296906 1.264150 1.690043 1.207314 1.491031 1.564176 1.365832 1.400641 1.271149 1.429166 1.680558 1.440430 1.275399 1.299765 1.166405 1.500087 1.314068 1.363488 1.517034 1.458682 1.649262 1.439312 1.258041 2.367408 1.892411 1.815181 1.144133 1.144450 1.591292 2.345472 1.675719 1.668271 1.870838 1.663639 1.477638 1.390856 1.367815 1.827753 1.715356 1.631829 2.631469 1.409961 1.260692 1.473685 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1.773007 1.773542 2.406591 2.273817 2.194396 2.408673 1.877489 2.206559 2.341446 2.501731 2.284213 2.262069 2.710735 2.241213 2.179657 2.883505 2.585281 2.978203 2.358245 2.057193 2.365783 2.249145 2.187899 2.583804 2.524849 2.446895 2.625955 2.806318 2.621816 2.551252 2.309315 2.426366 2.451874 2.534041 2.313234 2.881731 2.532009 2.584390 2.587941 2.422865 2.593774 2.649366 2.544219 2.637408 2.790118 2.782071 2.833016 2.794800 2.861466 2.861850 2.936852 2.902646 2.842093 2.862028 2.836304 2.925467 2.900246 2.901108 2.944373 2.907914 3.010540 2.959623 2.922365 2.824459 2.930652 2.999258 2.939215 2.831336 2.837784 2.830553 2.673476 2.757854 2.659715 3.194354 2.826755 2.652185 2.720062 2.805150 2.779281 2.778833 2.795501 2.655863 2.795501 2.958476 2.812746 2.867969 2.845143 2.842772 2.885683 2.850580 2.812858 3.332404 2.777478 3.030828 2.897622 3.010882 3.185504 3.059995 4.112015 3.778591 5.206461 5.282371 16.520075 16.516363 16.581103 34.858681 57.410776 57.409017 57.406290 57.410481 57.404122 57.409028 57.402368 57.411141 57.406345 57.411212 57.408263 57.414329 57.404573 57.384446 57.397410 57.392746 57.394551 57.394761 57.390959 57.397164 57.393415 57.388428 57.396771 57.409287 57.385726 57.382240 57.382764 80.072108 80.070120 105.840641 105.839557 561.915942 1.754186558487D+03 PT39805.300S 2017-11-20T21:29:27.000+01:00 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|32 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S 0.74380 1.22407 0.97414 1.01020 1.08397 0.92462 1.78372 1.80277 1.80276 0.22827 0.22754 0.22724 0.68793 0.92150 0.92457 0.54152 0.96960 0.95427 1.13243 0.85918 0.97328 0.84303 1.02556 1.28216 1.10373 0.34723 0.38527 0.17940 1.13243 0.85919 0.97326 0.84179 1.01644 1.25108 1.14422 0.33072 0.35980 0.22186 1.15953 0.83071 0.83912 0.79312 0.88782 1.10333 0.98033 0.07082 0.28995 0.12889 1.15927 0.83095 0.82012 0.77000 0.93188 1.11871 0.99231 0.08785 0.31088 0.15069 1.17422 0.81369 0.71001 0.66203 0.88540 0.88500 0.86707 0.05849 0.01436 -0.00213 1.17431 0.81401 0.72502 0.65670 0.82330 0.88903 0.94339 0.05029 0.12729 0.27633 1.17433 0.81411 0.72901 0.66458 0.79491 0.89084 0.94629 0.02111 0.13134 0.19663 1.17433 0.81414 0.73054 0.64291 0.88425 0.93177 0.81404 0.07240 0.19963 0.10298 1.17434 0.81415 0.73148 0.63667 0.85224 0.86312 0.91162 0.06761 0.14963 0.17231 1.17454 0.81352 0.78430 0.40197 0.71637 0.89391 0.88780 0.15949 0.18205 0.08129 1.17454 0.81351 0.78441 0.40092 0.71891 0.88439 0.89427 0.14644 0.15935 0.14253 1.17432 0.81416 0.73018 0.65535 0.85230 0.86364 0.91527 0.06266 0.15634 0.16783 1.17432 0.81416 0.73023 0.65419 0.89053 0.93479 0.80527 0.08451 0.18914 0.10908 1.17436 0.81380 0.75189 0.39624 0.81673 0.84989 0.93465 0.09395 -0.06293 -0.19779 1.17433 0.81367 0.75576 0.44843 0.79888 0.90159 0.92478 0.16548 -0.01209 -0.23245 1.17433 0.81366 0.75610 0.44387 0.79623 0.89629 0.93239 0.16669 -0.02023 -0.23144 1.17439 0.81408 0.76871 0.28673 0.83869 0.83703 0.90443 -0.10570 0.07168 -0.11437 1.17433 0.81396 0.75018 0.55615 0.81309 0.88167 0.94193 0.19381 0.07310 0.21036 1.17433 0.81396 0.75021 0.55517 0.80699 0.88963 0.93974 0.17802 0.09824 0.19450 1.17436 0.81396 0.75476 0.55642 0.77186 0.89083 0.96331 0.18421 0.07876 0.20960 1.17436 0.81396 0.75467 0.55607 0.77142 0.88944 0.96548 0.18550 0.08207 0.20672 1.17441 0.81409 0.75938 0.52363 0.77740 0.91089 0.92229 0.21815 0.15191 -0.03720 1.17441 0.81409 0.75944 0.52414 0.77335 0.90348 0.93361 0.19801 0.11268 0.02184 1.17438 0.81407 0.75413 0.52316 0.80599 0.88320 0.93346 0.17614 0.10206 0.08307 1.17438 0.81407 0.75417 0.52399 0.80770 0.87902 0.93590 0.19897 0.06351 0.10040 1.17429 0.81410 0.74725 0.51895 0.92824 0.84004 0.88120 0.08839 0.21754 0.14681 1.17429 0.81410 0.74723 0.51829 0.91846 0.83470 0.89654 0.05433 0.23078 0.16860 1.17439 0.81412 0.75526 0.52682 0.81302 0.89217 0.91646 0.21009 0.17034 -0.03033 1.17435 0.81404 0.75138 0.51730 0.92301 0.81673 0.89075 0.01424 0.19231 0.14243 1.17435 0.81404 0.75133 0.51731 0.93501 0.81608 0.87945 0.07613 0.18258 0.09041 1.17432 0.81403 0.74920 0.60781 0.78759 0.89358 0.93124 -0.06173 0.19064 0.08211 0.50758 0.23000 0.51059 0.24244 0.51689 0.27422 0.51384 0.25979 0.51318 0.27359 0.51116 0.28626 0.51184 0.29426 0.51308 0.27426 0.51392 0.28789 0.50961 0.26702 0.50952 0.26853 0.51406 0.28951 0.51368 0.20409 0.51268 0.20397 0.51332 0.20649 0.51337 0.20594 0.51642 0.23933 0.51642 0.23916 0.51938 0.25092 0.51931 0.25064 0.51952 0.26376 0.51965 0.26407 0.51963 0.24802 0.51478 0.23628 0.51484 0.23645 Mulliken charges: 1 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 Cl O O N N C C C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.032489 -0.131278 -0.130771 -0.083624 -0.172663 -0.068138 -0.479679 -0.363148 -0.366980 -0.373168 -0.095248 -0.119256 -0.392038 -0.386204 0.429217 0.261617 0.272117 0.524338 -0.408589 -0.400800 -0.398069 -0.399678 -0.214969 -0.215047 -0.249667 -0.252144 -0.356820 -0.357309 -0.242336 -0.236538 -0.236688 -0.168791 0.262427 0.246969 0.208895 0.226374 0.213228 0.202580 0.193894 0.212662 0.198197 0.223371 0.221948 0.196426 0.282235 0.283347 0.280188 0.280689 0.244253 0.244416 0.229699 0.230055 0.216714 0.216277 0.232346 0.248939 0.248710 0.00000 -10.00868 -10.00849 -9.94848 -9.94764 -9.94676 -9.94648 -9.94643 -9.94612 -9.94471 -9.94439 -9.94434 -9.93296 -9.93177 -9.93163 -9.92715 -9.92615 -9.92486 -9.91127 -9.91077 -9.91073 -9.91060 -9.91025 -9.90807 -9.90760 -9.90672 -9.90551 -9.90426 -9.16739 -6.99306 -6.97937 -6.97925 -0.97494 -0.97061 -0.87684 -0.84057 -0.82723 -0.79249 -0.79064 -0.76493 -0.74504 -0.72325 -0.71612 -0.70502 -0.69165 -0.67946 -0.67849 -0.66834 -0.64828 -0.61748 -0.60787 -0.59678 -0.58820 -0.55517 -0.55292 -0.54818 -0.54269 -0.53380 -0.52063 -0.51244 -0.50232 -0.48621 -0.47249 -0.45832 -0.44485 -0.44150 -0.43605 -0.43504 -0.42961 -0.42297 -0.41854 -0.41641 -0.40953 -0.40464 -0.40244 -0.39712 -0.39634 -0.39368 -0.39033 -0.38268 -0.38191 -0.38026 -0.37237 -0.36362 -0.35789 -0.35431 -0.35310 -0.34192 -0.33995 -0.33786 -0.33185 -0.32970 -0.32775 -0.32359 -0.32178 -0.31761 -0.31311 -0.30664 -0.30524 -0.30133 -0.29242 -0.28461 -0.26405 -0.26360 -0.25559 -0.23904 -0.23335 -0.23027 -0.22832 -0.22221 -0.21311 -0.17486 -0.16406 -0.12900 -0.10927 -0.04474 -0.04265 -0.04017 -0.03098 -0.02798 -0.02396 -0.00174 0.06635 0.07312 0.07775 0.08350 0.08794 0.08845 0.09070 0.09398 0.09681 0.10070 0.10329 0.10488 0.11138 0.11556 0.11725 0.12210 0.12350 0.12725 0.13059 0.13386 0.13660 0.13828 0.14268 0.15244 0.15476 0.15813 0.15966 0.16581 0.16725 0.17255 0.17490 0.18332 0.18479 0.18621 0.18654 0.19192 0.20047 0.20071 0.20606 0.20803 0.21006 0.21394 0.21733 0.22038 0.22331 0.22751 0.23778 0.24090 0.24453 0.25174 0.25830 0.26106 0.26881 0.27361 0.27738 0.28141 0.28248 0.28914 0.29085 0.29549 0.30153 0.30407 0.30746 0.30875 0.31305 0.31318 0.31589 0.32273 0.32541 0.32785 0.33471 0.33712 0.34059 0.34182 0.34678 0.35080 0.35221 0.35557 0.35816 0.36030 0.36261 0.37046 0.37300 0.37476 0.37973 0.38743 0.39030 0.39103 0.39375 0.39760 0.39860 0.40178 0.40413 0.40998 0.41244 0.41626 0.41998 0.42929 0.42974 0.43509 0.43757 0.44066 0.44582 0.45258 0.45959 0.46780 0.47076 0.47410 0.48269 0.48348 0.48915 0.49700 0.50462 0.50569 0.50856 0.51444 0.52020 0.53109 0.53553 0.55330 0.56248 0.56613 0.58315 0.58589 0.58845 0.59438 0.59621 0.60857 0.60982 0.61825 0.61858 0.62250 0.62848 0.64008 0.64182 0.65049 0.66562 0.66938 0.69377 0.70145 0.70203 0.70356 0.71847 0.72793 0.74691 0.75579 0.76590 0.78768 0.79592 0.79951 0.81600 0.81831 0.82542 0.83658 0.83903 0.84328 0.85623 0.86290 0.87858 0.88936 0.89296 0.91230 0.91422 0.91993 0.93925 0.94343 0.94638 0.95632 0.96669 0.97028 0.97261 0.97748 0.99250 0.99745 1.00318 1.02510 1.03140 1.03829 1.05075 1.05559 1.06890 1.07534 1.09084 1.10324 1.10491 1.11977 1.12770 1.13721 1.14517 1.15203 1.15402 1.15818 1.17685 1.19811 1.21548 1.22284 1.22791 1.23970 1.26200 1.27125 1.27602 1.28865 1.32108 1.32535 1.35169 1.35798 1.41540 1.43924 1.44196 1.45915 1.51539 1.53809 1.56736 1.59824 1.73018 1.78444 5.88931 5.92010 5.92402 8.81858 22.26983 22.28876 22.37207 22.48202 22.50446 22.53732 22.54535 22.54793 22.55817 22.56673 22.57143 22.57610 22.59280 22.61507 22.62854 22.63270 22.64737 22.66739 22.67424 22.68587 22.68870 22.69110 22.69949 22.73645 22.76354 22.77630 22.78048 31.54590 31.56688 41.55068 41.57328 217.71993 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|32 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S 0.74382 1.22403 0.97445 1.01058 1.08517 0.92870 1.78245 1.80283 1.80240 0.22894 0.22764 0.22780 0.66430 0.92073 0.91392 0.58636 0.98017 0.97694 1.13254 0.85910 0.97667 0.86998 1.05555 1.24422 1.06569 0.36612 0.39699 0.20677 1.13254 0.85911 0.97673 0.86869 1.04135 1.21779 1.10643 0.34002 0.38225 0.24755 1.15939 0.83087 0.82955 0.76194 0.89659 1.12198 0.99344 0.06106 0.29999 0.12268 1.15916 0.83109 0.81168 0.74305 0.93234 1.14394 0.99820 0.08469 0.32061 0.15018 1.17428 0.81371 0.71013 0.67594 0.88028 0.87015 0.85904 0.07919 0.00307 -0.01364 1.17431 0.81404 0.72565 0.65820 0.81630 0.89180 0.94732 0.05090 0.13371 0.24542 1.17432 0.81414 0.72952 0.65571 0.79426 0.88866 0.95204 0.01275 0.13945 0.19831 1.17431 0.81413 0.72941 0.64754 0.88745 0.93214 0.81926 0.07268 0.19431 0.10076 1.17433 0.81416 0.73217 0.62459 0.85373 0.86442 0.91660 0.06386 0.14400 0.17419 1.17462 0.81355 0.78289 0.43792 0.73183 0.85841 0.87053 0.17068 0.18592 0.07220 1.17462 0.81355 0.78289 0.43475 0.73942 0.84817 0.87246 0.15026 0.17228 0.13151 1.17429 0.81418 0.73033 0.64745 0.85361 0.87958 0.91114 0.06621 0.16700 0.16323 1.17430 0.81415 0.73144 0.64276 0.89540 0.93482 0.81010 0.08846 0.18258 0.11095 1.17442 0.81383 0.75110 0.42339 0.81071 0.83120 0.92676 0.09588 -0.05306 -0.19490 1.17436 0.81370 0.75514 0.46862 0.81449 0.87540 0.92075 0.13206 0.01950 -0.24285 1.17436 0.81370 0.75540 0.46431 0.81217 0.87146 0.92658 0.12070 0.01706 -0.23164 1.17441 0.81411 0.76681 0.30289 0.83492 0.87901 0.85391 -0.09572 -0.06152 0.04650 1.17437 0.81399 0.75076 0.56754 0.80623 0.87667 0.93524 0.19932 0.07465 0.20060 1.17437 0.81399 0.75087 0.56639 0.80025 0.88327 0.93449 0.18056 0.09275 0.19698 1.17439 0.81399 0.75543 0.56314 0.78894 0.85838 0.96075 0.17023 0.09585 0.20149 1.17439 0.81399 0.75534 0.56346 0.78954 0.85871 0.95995 0.17233 0.09777 0.19953 1.17445 0.81412 0.75974 0.53531 0.79732 0.88170 0.91228 0.20788 0.15923 -0.03110 1.17445 0.81412 0.75983 0.53525 0.79197 0.87662 0.92257 0.18113 0.13299 0.02123 1.17441 0.81411 0.75446 0.53392 0.79742 0.87716 0.92943 0.17934 0.09211 0.08523 1.17441 0.81411 0.75449 0.53453 0.79973 0.87385 0.93042 0.20247 0.06473 0.08982 1.17432 0.81413 0.74666 0.53781 0.91628 0.86705 0.84936 0.05260 0.18476 0.21850 1.17433 0.81413 0.74775 0.52879 0.90724 0.86849 0.85386 0.06566 0.17937 0.22698 1.17442 0.81415 0.75538 0.53967 0.80449 0.88966 0.90826 0.21160 0.16722 -0.02574 1.17438 0.81406 0.75187 0.53363 0.91183 0.87040 0.83286 0.00218 0.14035 0.19030 1.17439 0.81408 0.75293 0.52449 0.92491 0.86450 0.82503 0.06004 0.12761 0.15474 1.17446 0.81404 0.74501 0.64741 0.74213 0.91525 0.88681 -0.04310 0.08568 0.15014 0.51050 0.23299 0.51228 0.24772 0.51324 0.28859 0.51591 0.25318 0.51598 0.26707 0.50925 0.29691 0.50960 0.30587 0.51509 0.27063 0.51521 0.26875 0.51049 0.27457 0.51042 0.26932 0.51764 0.27862 0.51340 0.20968 0.51284 0.20827 0.51088 0.20931 0.51091 0.20909 0.51409 0.24376 0.51408 0.24367 0.51587 0.25680 0.51583 0.25647 0.51773 0.24419 0.51710 0.26079 0.51575 0.25408 0.51261 0.23986 0.51255 0.23968 Mulliken charges: 1 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 Cl O O N N C C C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.081227 -0.173626 -0.172467 -0.077493 -0.174939 -0.052138 -0.457657 -0.359162 -0.372000 -0.362067 -0.098553 -0.119912 -0.407019 -0.384965 0.420657 0.268835 0.275919 0.484670 -0.399379 -0.393923 -0.382584 -0.385016 -0.210917 -0.210163 -0.237583 -0.238555 -0.361468 -0.366611 -0.239114 -0.221862 -0.222714 -0.117830 0.256511 0.240003 0.198166 0.230911 0.216944 0.193836 0.184530 0.214281 0.216038 0.214935 0.220251 0.203741 0.276916 0.278891 0.279808 0.280006 0.242156 0.242250 0.227334 0.227706 0.238074 0.222108 0.230175 0.247528 0.247765 0.00000 -2.62726908e+00 -1.08108740e+00 1.12062245e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.6779 -2.7478 0.0285 7.2212 -228.6671 -170.3147 -195.5104 8.5933 9.5903 -3.9316 -30.5030 27.8493 2.6537 8.5933 9.5903 -3.9316 -891.3822 -38.1807 11.5452 -191.9625 -102.8041 53.1938 -84.3998 -0.1156 -7.5453 -52.3488 -34523.1353 -3843.9098 -1674.3286 -496.4307 901.8882 -269.0341 2.6559 455.3220 32.1648 -4687.6343 -5025.4133 -849.8972 -158.5094 156.6585 -127.9963 0 -1762.0542656 7.948E-9 1.473E-5 -22.6782355,20.7052882,1.9729473,6.3889313,7.1301324,-2.9230665 C01 [X(C27H25Cl1N2O2)] -2.6272691 -1.0810874 0.0112062 @ 0.000016225 -0.000002513 0.000000214 0.000016254 -0.000005461 0.000053176 0.000023992 0.000023643 -0.000057837 0.000006528 0.000016252 0.000029758 0.000027902 0.000006140 0.000013872 -0.000034122 0.000000867 -0.000015656 0.000034982 -0.000015031 0.000000246 -0.000027176 0.000008496 -0.000025059 0.000018396 0.000010445 -0.000015719 -0.000011499 0.000002940 0.000010838 -0.000009732 -0.000004681 -0.000064428 -0.000006278 -0.000019282 0.000082029 -0.000007135 -0.000022153 -0.000007865 -0.000007705 -0.000013118 -0.000004990 0.000001996 0.000001789 -0.000036128 0.000007796 0.000007303 0.000012311 0.000003152 0.000005564 -0.000014143 0.000000028 0.000021905 0.000005845 -0.000008303 -0.000014424 0.000016645 0.000000023 0.000031973 0.000016843 -0.000005896 -0.000007117 -0.000010066 -0.000008559 -0.000012429 0.000009673 0.000001101 0.000006784 0.000014783 0.000005362 0.000008427 -0.000009663 -0.000000688 0.000001906 0.000003733 0.000003755 -0.000006200 0.000000890 -0.000005586 -0.000015871 0.000018030 -0.000013573 -0.000004073 -0.000009506 0.000002458 -0.000001986 -0.000009190 0.000016506 -0.000005544 -0.000002389 0.000017499 -0.000005983 0.000003069 -0.000030535 0.000002410 0.000002778 -0.000009103 0.000002328 -0.000000465 -0.000002423 -0.000004518 0.000002176 -0.000002396 -0.000003597 0.000008170 0.000002976 -0.000001893 0.000004886 -0.000005109 -0.000012288 -0.000005629 -0.000008183 -0.000000891 -0.000000067 0.000004875 0.000003965 0.000004104 -0.000012865 -0.000003545 -0.000000986 -0.000003457 0.000008585 0.000001639 0.000002382 0.000000833 -0.000008150 0.000000995 0.000003825 -0.000000235 0.000014373 -0.000009532 0.000001226 0.000003969 0.000000049 -0.000004652 -0.000001461 0.000002008 -0.000009075 0.000000238 0.000002785 0.000001991 0.000002643 0.000002036 0.000000933 -0.000000847 0.000000061 -0.000000973 -0.000001540 -0.000001999 0.000004858 -0.000000508 -0.000000285 -0.000002822 -0.000000545 0.000004613 -0.000005152 -0.000008064 0.000002599 -0.000006417 -0.000000942 0.000005750 0.000001798 0.000000779 0.000002133 -0.000005228 -0.000002866 -0.000001827 0.000000635 -0.000000091 -0.000002175 0.000005342 419.75409999999965 AuxInfo=1/0/N:29,25,26,23,24,19,20,21,22,30,31,27,28,7,8,9,10,13,14,15,32,18,16,17,11,12,6,1,4,5,2,3/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(16,17)(18,19)(23,24)(25,26)(31,32)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,31.1,32.1/rA:57ClO1O1NNCCCCCC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s4s7;s4;s4;s2s6;s3s6;s5s9;s5s10;s6;s11;s12s16;s5;s15;s15;s16;s17;s21;s22s23;s19;s20;s18;s18;s25s26;s27;s28;s1s30s31;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s14;s14;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000210714 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 165 C1[X(C27H25ClN2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 419.75409999999965 0 1 AuxInfo=1/0/N:29,25,26,23,24,19,20,21,22,30,31,27,28,7,8,9,10,13,14,15,32,18,16,17,11,12,6,1,4,5,2,3/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(16,17)(18,19)(23,24)(25,26)(31,32)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,31.1,32.1/rA:57ClO1O1NNCCCCCC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s4s7;s4;s4;s2s6;s3s6;s5s9;s5s10;s6;s11;s12s16;s5;s15;s15;s16;s17;s21;s22s23;s19;s20;s18;s18;s25s26;s27;s28;s1s30s31;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s14;s14;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13440.inp" -scrdir="/scratch/" chk=000210714-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000210714 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 35 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000172 0.000041 0.085205 0.022717 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.425818e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3034.3926397826 378 880 378 117 117 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F C27H25ClN2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 419.75409999999965 AuxInfo=1/0/N:29,25,26,23,24,19,20,21,22,30,31,27,28,7,8,9,10,13,14,15,32,18,16,17,11,12,6,1,4,5,2,3/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(16,17)(18,19)(23,24)(25,26)(31,32)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,31.1,32.1/rA:57ClO1O1NNCCCCCC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s4s7;s4;s4;s2s6;s3s6;s5s9;s5s10;s6;s11;s12s16;s5;s15;s15;s16;s17;s21;s22s23;s19;s20;s18;s18;s25s26;s27;s28;s1s30s31;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s14;s14;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2511465 0.0425293 0.0394796 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 30381 NPrTT= 154481 LenC2= 22507 LenP2D= 67513. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 378 RedAO= T EigKep= 3.69D-04 NBF= 378 NBsUse= 378 1.00D-06 EigRej= -1.00D+00 NBFU= 378 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 336 338 339 340 341 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -1761.58798723225 -1761.73596056826 -0.147973336011 -1761.83737664571 -0.101416077448 -1761.02860351072 0.808773134986 -1761.98956234068 -0.960958829952 -1762.05268518756 -0.063122846883 -1762.05416209117 -0.001476903613 -1762.05419108390 -0.000028992726 -1762.05424778016 -0.000056696266 -1762.05424472950 0.000003050659 -1762.05425026504 -0.000005535539 -1762.05424582043 0.000004444617 -1762.05425706178 -0.000011241354 -1762.05425746972 -0.000000407937 -1762.05425747394 -0.000000004227 -1762.05425747453 -0.000000000583 -1762.05425747475 -0.000000000217 -1762.05425747463 0.000000000119 -1762.05425747 18 1.754186454346e+03 -1.019061991357e+04 3.639986561964e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 452476 IEndB= 452476 NGot= 939524096 MDV= 939231523 LenX= 939231523 LenY= 939088198 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 57. Will process 58 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523144 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 610000000 NMat= 174 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 174 NMatS0= 174 NMatT0= 0 NMatD0= 174 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 174 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 171 vectors produced by pass 0 Test12= 3.05D-14 1.00D-09 XBig12= 7.35D+02 1.42D+01. AX will form 171 AO Fock derivatives at one time. 171 vectors produced by pass 1 Test12= 3.05D-14 1.00D-09 XBig12= 2.63D+02 4.67D+00. 171 vectors produced by pass 2 Test12= 3.05D-14 1.00D-09 XBig12= 8.92D-01 1.70D-01. 171 vectors produced by pass 3 Test12= 3.05D-14 1.00D-09 XBig12= 1.30D-03 4.42D-03. 126 vectors produced by pass 4 Test12= 3.05D-14 1.00D-09 XBig12= 2.12D-07 5.61D-05. 12 vectors produced by pass 5 Test12= 3.05D-14 1.00D-09 XBig12= 3.28D-11 5.37D-07. 3 vectors produced by pass 6 Test12= 3.05D-14 1.00D-09 XBig12= 8.17D-15 6.70D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 825 with 174 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 333.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 422.757 -15.218 311.636 -12.118 16.075 266.446 623.055 -41.243 562.474 -42.912 55.452 628.260 (Enter /mnt/data/applications/G09/g09/l716.exe) PT13866.700S 2017-11-20T22:27:34.000+01:00 -100.68837 -18.77882 -18.77848 -14.01697 -13.99805 -10.00868 -10.00849 -9.94848 -9.94764 -9.94676 -9.94648 -9.94643 -9.94611 -9.94471 -9.94438 -9.94434 -9.93297 -9.93177 -9.93165 -9.92716 -9.92615 -9.92486 -9.91126 -9.91078 -9.91072 -9.91061 -9.91025 -9.90808 -9.90761 -9.90672 -9.90551 -9.90426 -9.16739 -6.99307 -6.97937 -6.97925 -0.97494 -0.97061 -0.87684 -0.84057 -0.82723 -0.79249 -0.79065 -0.76493 -0.74504 -0.72325 -0.71611 -0.70502 -0.69165 -0.67946 -0.67850 -0.66834 -0.64828 -0.61748 -0.60787 -0.59678 -0.58820 -0.55517 -0.55292 -0.54819 -0.54269 -0.53380 -0.52063 -0.51244 -0.50232 -0.48622 -0.47249 -0.45832 -0.44485 -0.44150 -0.43606 -0.43504 -0.42961 -0.42297 -0.41853 -0.41641 -0.40953 -0.40464 -0.40245 -0.39712 -0.39634 -0.39368 -0.39033 -0.38268 -0.38192 -0.38026 -0.37237 -0.36362 -0.35789 -0.35431 -0.35310 -0.34192 -0.33995 -0.33786 -0.33185 -0.32970 -0.32775 -0.32360 -0.32178 -0.31761 -0.31311 -0.30664 -0.30524 -0.30133 -0.29242 -0.28461 -0.26405 -0.26359 -0.25559 -0.23904 -0.23335 -0.23028 -0.22832 -0.22221 -0.21311 -0.17487 -0.16406 -0.12900 -0.10926 -0.04474 -0.04265 -0.04018 -0.03098 -0.02798 -0.02396 -0.00174 0.06635 0.07312 0.07775 0.08350 0.08794 0.08844 0.09069 0.09398 0.09681 0.10069 0.10329 0.10489 0.11137 0.11556 0.11725 0.12210 0.12350 0.12725 0.13059 0.13386 0.13660 0.13828 0.14268 0.15244 0.15476 0.15812 0.15967 0.16581 0.16725 0.17255 0.17490 0.18332 0.18479 0.18621 0.18653 0.19192 0.20047 0.20071 0.20607 0.20803 0.21007 0.21393 0.21733 0.22037 0.22330 0.22751 0.23777 0.24087 0.24452 0.25172 0.25830 0.26105 0.26879 0.27361 0.27736 0.28141 0.28248 0.28913 0.29086 0.29550 0.30152 0.30407 0.30746 0.30876 0.31304 0.31318 0.31588 0.32272 0.32541 0.32783 0.33470 0.33712 0.34058 0.34181 0.34677 0.35080 0.35220 0.35556 0.35817 0.36030 0.36261 0.37046 0.37300 0.37476 0.37973 0.38743 0.39030 0.39101 0.39375 0.39759 0.39852 0.40177 0.40410 0.41001 0.41244 0.41625 0.41998 0.42928 0.42974 0.43508 0.43758 0.44067 0.44582 0.45259 0.45959 0.46779 0.47076 0.47410 0.48268 0.48348 0.48914 0.49700 0.50461 0.50570 0.50856 0.51443 0.52019 0.53110 0.53552 0.55331 0.56248 0.56612 0.58315 0.58589 0.58845 0.59437 0.59621 0.60856 0.60982 0.61825 0.61858 0.62249 0.62846 0.64008 0.64181 0.65049 0.66562 0.66938 0.69376 0.70144 0.70203 0.70356 0.71848 0.72793 0.74692 0.75578 0.76590 0.78771 0.79592 0.79950 0.81601 0.81830 0.82541 0.83657 0.83903 0.84327 0.85623 0.86290 0.87856 0.88935 0.89296 0.91231 0.91423 0.91993 0.93925 0.94341 0.94638 0.95631 0.96669 0.97028 0.97262 0.97748 0.99251 0.99746 1.00316 1.02511 1.03140 1.03828 1.05075 1.05560 1.06890 1.07534 1.09083 1.10324 1.10492 1.11977 1.12770 1.13720 1.14516 1.15202 1.15401 1.15816 1.17685 1.19811 1.21548 1.22284 1.22792 1.23970 1.26200 1.27124 1.27602 1.28865 1.32108 1.32535 1.35169 1.35797 1.41539 1.43923 1.44197 1.45915 1.51538 1.53808 1.56735 1.59825 1.73018 1.78445 5.88931 5.92009 5.92402 8.81857 22.26983 22.28876 22.37207 22.48202 22.50446 22.53732 22.54535 22.54792 22.55816 22.56672 22.57143 22.57610 22.59280 22.61507 22.62854 22.63270 22.64737 22.66739 22.67424 22.68586 22.68870 22.69109 22.69950 22.73645 22.76354 22.77630 22.78047 31.54590 31.56688 41.55068 41.57328 217.71992 1-A. Mulliken charges: 1 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 Cl O O N N C C C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.081221 -0.173635 -0.172489 -0.077529 -0.174925 -0.052121 -0.457636 -0.359179 -0.371833 -0.362098 -0.098472 -0.119903 -0.407088 -0.384948 0.420383 0.268748 0.275922 0.484474 -0.399362 -0.393834 -0.382534 -0.384977 -0.210933 -0.210136 -0.237548 -0.238542 -0.361348 -0.366573 -0.239108 -0.221855 -0.222722 -0.117831 0.256487 0.240012 0.198155 0.230915 0.216923 0.193805 0.184542 0.214283 0.216036 0.214961 0.220267 0.203736 0.276933 0.278913 0.279815 0.279998 0.242174 0.242243 0.227330 0.227703 0.238065 0.222090 0.230175 0.247527 0.247767 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 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 Cl O O N N C C C C C C C C C C C C C C C C C C C C C C C C C C C -0.081221 -0.173635 -0.172489 -0.077529 -0.174925 -0.052121 0.038863 0.069891 0.038895 0.036726 -0.098472 -0.119903 0.023909 0.039055 0.420383 0.268748 0.275922 0.484474 -0.122429 -0.114921 -0.102719 -0.104979 0.031241 0.032107 -0.010218 -0.010839 -0.123282 -0.144483 -0.008933 0.025672 0.025045 -0.117831 0.00000 2.66539495e+00 -9.80644371e-01 6.56582949e-02 4.22757490e+02 -1.52182534e+01 3.11636275e+02 -1.21179397e+01 1.60751312e+01 2.66446002e+02 -5.4016 -0.0013 -0.0009 -0.0006 3.4938 6.3588 10.1896 19.5437 24.2818 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.5934 19.4054 24.2620 25.2550 28.4813 37.7051 56.5113 66.6307 80.8974 102.8777 108.2659 120.8698 145.5893 148.7696 165.6443 185.7103 202.2320 227.1125 231.8931 239.9322 245.5917 264.0736 273.3919 297.4914 303.9126 324.4716 327.6648 366.4466 391.5443 403.5499 404.0646 412.2086 418.3708 445.8546 448.0334 471.1005 478.0160 508.5383 515.8463 525.3405 539.1993 575.6589 590.8529 615.1813 625.5108 643.5354 658.8908 680.3167 683.0431 695.1645 703.5438 707.6511 731.3441 751.2663 769.6089 775.8225 786.9782 798.1063 801.9672 807.9352 843.9258 850.8821 862.0503 873.8550 910.7995 916.7652 925.5833 932.7315 938.2031 941.6088 955.6194 963.7647 982.2298 984.0577 988.6194 989.2765 1000.2357 1005.8928 1012.5494 1014.0886 1032.8044 1050.8830 1061.0807 1069.0372 1078.4606 1080.7275 1082.4462 1090.6483 1107.4290 1119.5562 1132.3070 1145.0488 1156.0145 1164.7451 1175.1536 1175.3920 1182.1178 1185.3755 1196.7552 1204.1343 1208.3209 1237.3329 1244.9780 1249.9552 1272.7088 1282.0597 1295.7822 1300.7687 1301.9041 1312.7456 1328.6015 1344.4599 1344.7277 1360.9895 1366.5227 1374.2809 1375.8022 1379.2685 1395.5593 1407.8698 1413.9019 1434.0933 1448.1245 1452.2229 1454.5078 1455.8079 1456.8091 1461.5058 1468.0489 1481.1627 1482.0979 1491.6746 1571.0818 1584.5549 1587.9333 1600.1876 1605.3607 1610.1006 1621.4376 1645.1688 2845.2753 2856.5790 2867.5089 2916.3723 2927.8583 3012.1165 3027.8471 3038.5781 3050.7800 3056.7166 3081.0170 3090.2889 3125.1068 3135.1696 3138.1100 3147.5354 3148.8688 3151.6472 3153.9877 3156.9375 3162.9096 3166.5314 3168.7498 3172.5832 3176.7619 7.3424 5.3744 6.2506 3.7420 3.9241 6.1924 3.3091 5.9468 4.5424 6.8611 4.8005 5.5022 6.7254 4.5296 6.7513 4.0354 2.8034 4.6769 2.7462 4.3115 4.4632 3.0578 5.0561 5.0433 3.6226 3.8180 7.9962 3.1599 3.0406 2.8812 2.8831 2.9888 4.7546 3.6353 4.4132 4.2014 2.9207 2.8196 4.5395 7.4487 6.4972 4.3608 4.9486 6.3341 6.9402 2.6949 4.2128 5.7719 4.3068 3.1498 3.6695 1.8946 4.7278 1.9005 1.8283 2.8668 1.4574 1.4161 3.0479 1.7799 1.7420 2.6886 1.2632 5.7053 1.4671 3.2880 1.4312 1.6431 2.5236 1.3638 3.3774 2.5715 3.9390 1.5350 1.6739 3.3841 1.3227 2.6932 1.3616 2.0556 2.3707 1.7860 2.3152 2.7981 2.1132 2.6687 2.3660 1.9797 2.1356 1.4434 4.0129 2.6605 3.3249 2.6191 1.0639 1.3434 2.0501 2.1179 1.1607 1.1300 1.1626 1.5115 1.7785 2.4555 1.3257 1.6036 1.4027 1.3130 1.2756 1.3415 1.3759 1.6371 1.3422 2.0564 1.6412 4.4379 1.8775 1.7933 1.4286 7.7578 3.7304 2.2600 1.1205 2.4996 1.6185 1.3766 1.0896 1.1042 1.1096 1.3741 1.5125 2.4825 7.2586 7.7616 6.1582 7.6591 5.8404 6.2210 9.2921 12.2474 1.0704 1.0715 1.0695 1.0687 1.0707 1.0614 1.0868 1.0891 1.0899 1.0904 1.1028 1.0896 1.0848 1.0886 1.0864 1.0870 1.0927 1.0902 1.0882 1.0952 1.0956 1.1011 1.0962 1.1004 1.0956 0.0004 0.0012 0.0022 0.0014 0.0019 0.0052 0.0062 0.0156 0.0175 0.0428 0.0332 0.0474 0.0840 0.0591 0.1091 0.0820 0.0676 0.1421 0.0870 0.1462 0.1586 0.1256 0.2227 0.2630 0.1971 0.2368 0.5058 0.2500 0.2746 0.2765 0.2773 0.2992 0.4903 0.4258 0.5219 0.5494 0.3932 0.4296 0.7117 1.2112 1.1130 0.8514 1.0179 1.4123 1.5999 0.6576 1.0776 1.5740 1.1839 0.8968 1.0701 0.5590 1.4899 0.6320 0.6380 1.0167 0.5318 0.5314 1.1550 0.6846 0.7310 1.1469 0.5531 2.5669 0.7171 1.6282 0.7224 0.8422 1.3087 0.7124 1.8172 1.4073 2.2390 0.8758 0.9639 1.9513 0.7797 1.6056 0.8225 1.2455 1.4899 1.1621 1.5358 1.8841 1.4481 1.8365 1.6333 1.3874 1.5431 1.0660 3.0313 2.0553 2.6179 2.0934 0.8656 1.0935 1.6879 1.7534 0.9795 0.9653 1.0001 1.3634 1.6242 2.2604 1.2652 1.5530 1.3876 1.3089 1.2738 1.3621 1.4309 1.7434 1.4300 2.2442 1.8057 4.9383 2.0939 2.0100 1.6393 9.0597 4.3939 2.7385 1.3845 3.1059 2.0174 1.7189 1.3625 1.3897 1.4089 1.7761 1.9575 3.2545 10.5560 11.4820 9.1489 11.5550 8.8683 9.5020 14.3934 19.5307 5.1053 5.1515 5.1813 5.3552 5.4076 5.6736 5.8706 5.9248 5.9766 6.0025 6.1677 6.1307 6.2421 6.3043 6.3037 6.3449 6.3837 6.3801 6.3777 6.4312 6.4576 6.5049 6.4849 6.5258 6.5144 0.1147 0.2188 3.4019 0.0255 0.0008 0.4470 1.8705 0.6826 0.3920 3.0527 1.5714 1.4246 0.3945 0.1556 7.7393 3.6498 0.7197 0.1774 0.5871 4.2892 2.2629 1.1845 0.7044 1.5229 9.6637 9.4680 16.5581 0.8672 2.2946 1.7165 0.6993 1.0770 2.3257 2.0555 0.4064 7.9897 3.6726 20.7408 14.7203 1.5935 7.6777 6.2901 47.7978 0.0558 0.5066 54.9658 0.3327 2.6187 0.0269 3.0180 19.5194 38.8526 11.2909 4.5418 50.6856 7.9750 61.6360 0.6101 0.4226 74.7141 5.6497 1.2073 0.0552 12.1563 0.0978 27.1872 2.1810 9.1977 4.8581 2.1721 25.1277 14.8192 31.7893 2.9954 0.1362 0.6790 0.8168 61.5257 0.0017 3.6033 27.5827 2.4199 10.1363 6.0856 3.1592 18.7857 1.6749 10.5514 18.5517 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