Gaussian 09 GINC-KIMIK2026 CBGUSER 000242483 EM64L-G09RevD.01 17-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 356.24309999999974 0 1 AuxInfo=1/0/N:22,17,28,19,16,23,14,20,11,24,12,25,26,18,27,8,9,7,21,15,13,6,10,5,4,2,3,1/CRV:10.3,14.3,15.3,19.3,24.1,25.1/rA:60OOOO1O1CCCCCCCCCCCCC3CCC3CCC3CCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s8;s1s6;s6;s7;s9;s9s11;s2s10s12;s8;s6;s13;s16s18;s13;s4s10;s13;s20;s18;s3s21;s1s3;s5s23s24;s2;s7;s8;s9;s11;s11;s12;s12;s14;s14;s15;s16;s16;s17;s17;s17;s19;s19;s20;s20;s22;s22;s22;s23;s23;s24;s25;s25;s26;s26;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27849.inp" -scrdir="/scratch/" chk=000242483.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 000242483 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 16 16 16 16 16 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 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R62 R63 R64 1 1 2 2 3 3 4 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 15 16 16 16 17 17 17 18 18 19 19 20 20 20 21 22 22 22 23 23 23 24 24 25 25 26 26 28 28 28 10 26 15 28 25 26 21 27 7 10 11 17 8 12 29 9 16 30 13 14 31 15 21 14 32 33 15 34 35 18 20 22 36 37 38 19 39 40 41 42 43 19 24 44 45 23 46 47 25 48 49 50 27 51 52 27 53 54 55 56 57 58 59 60 1.4474 1.4297 1.4401 1.44 1.4376 1.4237 1.2025 1.2137 1.5642 1.5697 1.5338 1.5318 1.5343 1.538 1.1229 1.5552 1.5366 1.1167 1.5644 1.5452 1.12 1.5708 1.5399 1.5371 1.1091 1.1063 1.5455 1.1054 1.0992 1.5299 1.5543 1.539 1.1081 1.1071 1.1084 1.5303 1.1063 1.1078 1.0945 1.0991 1.1001 1.5041 1.3433 1.1123 1.11 1.5261 1.1094 1.1072 1.5305 1.0961 1.0958 1.096 1.516 1.109 1.1093 1.4754 1.0914 1.1083 1.1048 1.1046 1.1008 1.0934 1.0936 1.0983 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 10 15 25 7 7 7 10 10 11 6 6 6 8 8 12 7 7 7 9 9 16 8 8 8 13 13 14 1 1 1 6 6 15 6 6 6 14 14 32 7 7 7 15 15 34 9 9 9 18 18 20 9 9 9 11 11 36 2 2 2 10 10 12 8 8 8 19 19 39 6 6 6 41 41 42 13 13 19 16 16 16 18 18 44 13 13 13 23 23 46 4 4 10 13 13 13 48 48 49 20 20 20 27 27 51 18 18 27 3 3 3 21 21 54 1 1 1 3 3 56 5 5 23 2 2 2 58 58 59 1 2 3 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 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 28 28 28 28 28 28 26 28 26 10 11 17 11 17 17 8 12 29 12 29 29 9 16 30 16 30 30 13 14 31 14 31 31 6 15 21 15 21 21 14 32 33 32 33 33 15 34 35 34 35 35 18 20 22 20 22 22 11 36 37 36 37 37 10 12 38 12 38 38 19 39 40 39 40 40 41 42 43 42 43 43 19 24 24 18 44 45 44 45 45 23 46 47 46 47 47 10 25 25 48 49 50 49 50 50 27 51 52 51 52 52 27 53 53 21 54 55 54 55 55 3 56 57 56 57 57 23 24 24 58 59 60 59 60 60 116.1084 114.6134 113.4447 100.3413 108.0235 112.8307 115.2419 108.7528 111.2728 110.8976 103.7072 107.6675 119.0112 107.6893 107.3408 107.886 111.0388 109.6421 109.8461 109.2753 109.1266 111.629 111.6139 107.2061 111.5612 106.9784 107.5545 104.4724 108.7164 107.5882 104.2849 117.7728 113.4113 110.0936 109.9642 110.5158 110.7578 110.0367 105.3846 103.8296 111.47 112.2551 110.3213 112.1383 106.9036 110.1413 107.6908 112.0365 109.9185 106.9859 110.0751 113.6527 109.8239 109.574 109.0304 108.6637 105.7909 104.8461 111.837 109.6423 107.1329 111.0589 112.0711 110.9089 110.1573 110.3499 109.6552 109.7765 105.8697 111.6997 112.0184 111.2782 107.7679 107.7407 106.0542 117.1258 122.7936 119.9699 112.5474 110.1299 109.4377 108.3007 111.045 105.1116 113.3593 109.3475 109.6708 108.9438 109.4393 105.7998 125.5056 120.8968 113.5948 111.399 111.6236 111.4528 107.6579 107.2165 107.2565 111.283 110.6536 111.1361 109.8027 108.6129 105.1574 123.9166 122.2264 113.8557 110.3881 102.6469 110.7239 111.9698 110.9823 109.8542 109.4013 104.1574 111.0838 104.6792 111.4258 115.6175 121.3754 122.5328 116.0687 110.6189 110.6542 102.3592 111.3684 110.9235 110.5865 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 26 26 26 10 10 10 28 28 28 15 15 15 26 26 26 25 25 25 10 10 10 11 11 11 17 17 17 7 7 7 11 11 11 17 17 17 7 7 7 10 10 10 17 17 17 7 7 7 10 10 10 11 11 11 6 6 6 12 12 12 29 29 29 6 6 6 8 8 8 29 29 29 7 7 7 16 16 16 30 30 30 7 7 7 9 9 9 30 30 30 8 8 8 14 14 14 31 31 31 8 8 8 13 13 13 31 31 31 1 1 1 6 6 6 21 21 21 1 1 6 6 15 15 6 6 6 32 32 32 33 33 33 7 7 7 34 34 34 35 35 35 9 9 20 20 22 22 9 9 9 18 18 18 22 22 22 9 9 9 18 18 18 20 20 20 8 8 8 39 39 39 40 40 40 13 13 13 24 24 24 13 13 19 19 13 13 13 46 46 46 47 47 47 4 4 4 10 10 10 20 20 51 51 52 52 18 18 53 53 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 23 23 23 23 23 23 24 24 24 24 10 10 10 26 26 26 15 15 15 28 28 28 25 25 25 26 26 26 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 17 17 17 17 17 17 17 17 17 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 16 16 16 16 16 16 16 16 16 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 21 21 21 21 21 21 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 24 24 24 24 23 23 23 23 23 23 23 23 23 25 25 25 25 25 25 27 27 27 27 27 27 27 27 27 27 6 15 21 3 56 57 10 12 38 58 59 60 21 54 55 1 56 57 8 12 29 8 12 29 8 12 29 1 15 21 1 15 21 1 15 21 14 32 33 14 32 33 14 32 33 41 42 43 41 42 43 41 42 43 9 16 30 9 16 30 9 16 30 15 34 35 15 34 35 15 34 35 13 14 31 13 14 31 13 14 31 19 39 40 19 39 40 19 39 40 18 20 22 18 20 22 18 20 22 11 36 37 11 36 37 11 36 37 2 12 38 2 12 38 2 12 38 4 25 4 25 4 25 9 36 37 9 36 37 9 36 37 2 10 38 2 10 38 2 10 38 19 24 19 24 19 24 23 46 47 23 46 47 23 46 47 48 49 50 48 49 50 48 49 50 18 44 45 18 44 45 18 44 45 16 44 45 16 44 45 27 53 27 53 27 51 52 27 51 52 27 51 52 3 54 55 3 54 55 5 24 5 24 5 24 5 23 5 23 179.3085 -69.8059 53.3886 -61.0002 -172.4642 62.4257 -166.352 77.8919 -47.0565 62.4415 -61.4673 -179.3255 -54.3274 -173.8286 68.9747 59.9042 171.024 -63.3193 174.6728 45.8087 -67.7486 -64.3148 166.8211 53.2637 59.1169 -69.7472 176.6954 78.3476 -35.7122 -162.4015 -37.3579 -151.4177 81.8929 -163.0662 82.874 -43.8154 57.9932 -64.3105 179.7574 169.2225 46.9188 -69.0133 -66.3776 171.3187 55.3866 -52.1329 68.8783 -172.5917 -162.5358 -41.5246 77.0054 69.4789 -169.5099 -50.9799 61.6865 -177.8927 -57.2267 -178.1957 -57.7749 62.891 -55.8787 64.5421 -174.792 -37.8266 80.9333 -159.1634 -161.5439 -42.784 77.1193 75.9658 -165.2743 -45.371 179.8072 -54.5781 62.9586 58.6405 -175.7449 -58.2081 -61.046 64.5687 -177.8946 -178.0233 60.3889 -56.1519 -58.7704 179.6418 63.101 61.0067 -60.5811 -177.1218 -51.0005 -170.8598 67.9559 -176.6443 63.4964 -57.6878 65.986 -53.8733 -175.0575 52.215 -70.2164 173.9859 177.8671 55.4357 -60.362 -65.1117 172.4569 56.6592 143.5936 -97.4335 25.2531 -105.3953 13.5776 136.2643 23.9661 142.939 -94.3743 133.6384 -45.7524 16.042 -163.3488 -106.0922 74.517 -53.8865 68.9817 -176.162 67.9471 -169.1847 -54.3284 -175.9349 -53.0668 61.7896 129.085 14.7307 -107.3248 9.5389 -104.8154 133.1291 -109.5001 136.1457 14.0901 46.5384 -137.2936 165.0392 -18.7929 -75.4601 100.7078 166.4794 44.7141 -70.879 46.4791 -75.2862 169.1207 -71.1181 167.1166 51.5235 -173.9986 -53.6142 66.2952 -53.1974 67.1869 -172.9036 66.2023 -173.4134 -53.5039 52.9572 -67.9931 176.9326 174.8389 53.8886 -61.1856 -69.2489 169.8008 54.7265 -48.1163 73.8756 -171.1972 135.6021 -102.406 12.5212 -0.8211 179.6002 175.2417 -4.3369 -55.0925 -177.4625 66.0945 66.8981 -55.4719 -171.9149 -177.8621 59.7679 -56.6751 -131.899 -18.2084 104.9491 47.523 161.2136 -75.6288 -147.4217 34.2867 -24.5617 157.1467 89.9269 -88.3647 174.7456 -6.9845 -5.6441 172.6258 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 360 360 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 60 60 60 1.00e+00 60 T 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= 27028 NPrTT= 136144 LenC2= 23021 LenP2D= 71104. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 344 RedAO= T EigKep= 6.44D-04 NBF= 344 NBsUse= 344 1.00D-06 EigRej= -1.00D+00 NBFU= 344 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 360 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00156 0.00248 0.00304 0.00425 0.00470 0.00499 0.00513 0.00589 0.00713 0.01009 0.01048 0.01145 0.01162 0.01180 0.01472 0.01542 0.01772 0.01994 0.02137 0.02219 0.02447 0.02738 0.02804 0.02906 0.03244 0.03291 0.03515 0.03640 0.03857 0.04109 0.04243 0.04283 0.04491 0.04653 0.04682 0.04711 0.04764 0.04849 0.04872 0.04942 0.05051 0.05172 0.05258 0.05335 0.05365 0.05395 0.05460 0.05489 0.05589 0.05632 0.05747 0.05849 0.05995 0.06018 0.06264 0.06843 0.07117 0.07259 0.07491 0.07510 0.07764 0.07874 0.07920 0.08078 0.08178 0.08336 0.08519 0.08623 0.08771 0.09380 0.09400 0.09728 0.10019 0.10168 0.10397 0.10530 0.11034 0.11419 0.11503 0.11629 0.11831 0.12425 0.12640 0.12977 0.13376 0.13974 0.14382 0.14779 0.15548 0.15727 0.15958 0.15978 0.15994 0.16001 0.16004 0.16011 0.16070 0.16135 0.16329 0.16701 0.17792 0.18005 0.18849 0.19507 0.19804 0.20685 0.21696 0.21953 0.22950 0.24130 0.24707 0.24880 0.25210 0.25671 0.26148 0.26358 0.26697 0.27003 0.27257 0.27797 0.27943 0.28453 0.28568 0.28611 0.28709 0.28867 0.28963 0.29055 0.29857 0.30495 0.31017 0.31193 0.31531 0.31729 0.32088 0.32351 0.32590 0.32668 0.32685 0.32705 0.32734 0.32766 0.32826 0.32863 0.32898 0.32942 0.32980 0.32998 0.33019 0.33089 0.33123 0.33298 0.33536 0.33779 0.33866 0.33876 0.33923 0.34069 0.34131 0.34146 0.34276 0.34404 0.34532 0.34639 0.34935 0.36044 0.37687 0.39198 0.39806 0.40350 0.40977 0.54268 0.85980 1.01719 RFO step: Lambda=-2.60819527D-07. 1 2 0.00069637 0.00000030 0.00000033 0.00000025 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 R62 R63 R64 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 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 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 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 2.85803 2.74971 2.77751 2.76868 2.79779 2.74127 2.36663 2.39968 2.95779 2.95889 2.92011 2.94830 2.91420 2.92856 2.09918 2.95457 2.91909 2.09833 2.99677 2.94125 2.10806 2.98481 2.92750 2.93206 2.08938 2.09130 2.95214 2.09144 2.08552 2.90976 2.95087 2.95322 2.09125 2.08933 2.10192 2.92355 2.09212 2.09704 2.08552 2.08451 2.07969 2.86773 2.59402 2.09998 2.08876 2.91484 2.09593 2.08902 2.90661 2.08770 2.08696 2.08658 2.88621 2.08711 2.09658 2.78966 2.07534 2.07738 2.10169 2.07625 2.10631 2.09956 2.09438 2.08049 2.00431 1.97204 1.90788 1.73451 1.89785 1.94958 2.02593 1.91222 1.93534 1.98979 1.79995 1.85213 2.07482 1.85847 1.87542 1.89388 1.94267 1.91051 1.92520 1.90768 1.88370 1.98476 1.94859 1.84265 1.97044 1.84063 1.86418 1.85340 1.88561 1.85444 1.81337 2.06544 1.98221 1.92397 1.90792 1.92788 1.91643 1.91269 1.87430 1.81144 1.92429 1.97272 1.90826 1.95614 1.88991 1.90310 1.89236 1.94996 1.91621 1.88631 1.91585 1.97266 1.91770 1.91510 1.90626 1.88849 1.86002 1.88014 2.00667 1.89138 1.85171 1.91241 1.91963 1.94249 1.92670 1.90647 1.90650 1.91109 1.86910 1.93716 1.95870 1.92243 1.88324 1.89373 1.86594 2.04404 2.14221 2.09642 1.96270 1.88705 1.93404 1.89809 1.91863 1.85983 1.99195 1.89210 1.91288 1.89297 1.90437 1.86530 2.17199 2.10347 2.00668 1.93339 1.95701 1.93231 1.87451 1.88151 1.88218 1.94889 1.94617 1.93044 1.89741 1.87882 1.85858 2.16651 2.10026 2.01535 1.93118 1.86162 1.92753 1.91330 1.90587 1.92410 1.96345 1.84607 1.93490 1.86232 1.90846 1.94719 2.13234 2.12558 2.02430 1.93998 1.94829 1.85100 1.90135 1.91345 1.90906 3.09938 -1.24731 0.88564 -1.06015 -3.08681 1.08295 -3.00388 1.21930 -0.93618 1.00487 -1.12193 3.08344 -0.97854 -3.05848 1.13381 1.06443 3.08131 -1.09345 3.12333 0.84921 -1.12005 -1.03456 2.97450 1.00525 1.10692 -1.16720 -3.13645 1.27329 -0.71339 -2.92961 -0.75684 -2.74353 1.32344 -2.96508 1.33142 -0.88480 0.97792 -1.13018 3.09429 2.91445 0.80635 -1.25236 -1.17213 3.00295 0.94424 -0.80030 1.30851 -2.89796 -2.70485 -0.59604 1.48067 1.31964 -2.85474 -0.77803 0.99471 3.11634 -1.08593 3.12365 -1.03790 1.04301 -1.04143 1.08021 -3.12207 -0.65141 1.39056 -2.77474 -2.87290 -0.83092 1.28696 1.30075 -2.94046 -0.82258 3.10420 -0.92458 1.09472 0.97188 -3.05690 -1.03760 -1.09658 1.15783 -3.10605 -3.08121 1.08184 -0.96894 -0.97791 -3.09804 1.13435 1.10516 -1.01498 -3.06577 -0.86527 -2.95102 1.21860 -3.10857 1.08888 -1.02469 1.14540 -0.94035 -3.05392 0.95165 -1.18248 3.06110 -3.06961 1.07944 -0.96016 -1.05444 3.09461 1.05501 2.49301 -1.63276 0.43887 -1.82667 0.33075 2.40238 0.44061 2.59803 -1.61353 2.26955 -0.82296 0.18981 -2.90270 -1.94323 1.24744 -0.97644 1.16408 -3.10092 1.12657 -3.01610 -0.99792 -3.10184 -0.96132 1.05686 2.27030 0.19436 -1.87250 0.21715 -1.85878 2.35754 -1.87853 2.32873 0.26186 0.82654 -2.34976 2.89743 -0.27888 -1.29643 1.81045 2.86437 0.75285 -1.27717 0.78687 -1.32465 2.92851 -1.28432 2.88735 0.85732 -3.06966 -0.97577 1.12714 -0.97589 1.11799 -3.06228 1.11365 -3.07564 -0.97273 0.92970 -1.16613 3.08485 3.06157 0.96574 -1.06647 -1.17985 3.00750 0.97529 -0.88192 1.20751 -3.04564 2.29343 -1.90032 0.12971 -0.08159 3.11193 3.02428 -0.06539 -0.94819 -3.07473 1.14374 1.16285 -0.96369 -3.02841 -3.09447 1.06218 -1.00254 -2.18143 -0.13299 1.97663 0.91318 2.96162 -1.21195 -2.62215 0.56590 -0.46773 2.72032 1.53899 -1.55615 3.12165 -0.06620 -0.06958 3.02575 -0.00017 0.00006 0.00004 0.00001 0.00001 -0.00008 0.00000 0.00011 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00004 0.00000 0.00002 0.00003 -0.00006 0.00000 0.00004 0.00002 0.00001 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-0.00015 -0.00005 -0.00012 -0.00013 -0.00003 -0.00010 -0.00017 -0.00007 -0.00013 0.00040 0.00034 0.00035 0.00050 0.00044 0.00045 0.00056 0.00019 0.00046 0.00008 -0.00016 -0.00030 -0.00038 -0.00031 -0.00045 -0.00053 -0.00020 -0.00034 -0.00042 -0.00015 -0.00017 -0.00014 -0.00047 -0.00049 -0.00046 -0.00004 0.00028 0.00002 0.00034 0.00025 0.00057 -0.00018 -0.00050 0.00017 -0.00015 2.85737 2.74988 2.77764 2.76871 2.79775 2.74103 2.36665 2.39982 2.95781 2.95886 2.92019 2.94820 2.91417 2.92860 2.09930 2.95456 2.91914 2.09843 2.99647 2.94125 2.10818 2.98487 2.92764 2.93211 2.08937 2.09126 2.95229 2.09145 2.08542 2.90982 2.95081 2.95344 2.09122 2.08929 2.10194 2.92348 2.09211 2.09700 2.08553 2.08443 2.07962 2.86779 2.59405 2.09999 2.08873 2.91491 2.09591 2.08902 2.90662 2.08762 2.08692 2.08653 2.88615 2.08702 2.09658 2.78951 2.07528 2.07738 2.10171 2.07626 2.10627 2.09956 2.09434 2.08045 2.00470 1.97195 1.90775 1.73454 1.89780 1.94943 2.02594 1.91258 1.93514 1.98974 1.79998 1.85208 2.07477 1.85860 1.87540 1.89381 1.94265 1.91040 1.92524 1.90787 1.88367 1.98484 1.94851 1.84251 1.97041 1.84083 1.86416 1.85337 1.88598 1.85444 1.81329 2.06538 1.98208 1.92404 1.90802 1.92783 1.91628 1.91264 1.87439 1.81147 1.92439 1.97270 1.90816 1.95607 1.88996 1.90333 1.89238 1.94973 1.91617 1.88621 1.91596 1.97267 1.91763 1.91511 1.90624 1.88856 1.86004 1.88030 2.00647 1.89136 1.85170 1.91249 1.91964 1.94256 1.92671 1.90642 1.90643 1.91114 1.86908 1.93688 1.95898 1.92249 1.88329 1.89367 1.86588 2.04405 2.14217 2.09644 1.96278 1.88702 1.93404 1.89798 1.91861 1.85989 1.99189 1.89198 1.91294 1.89303 1.90437 1.86536 2.17209 2.10326 2.00677 1.93355 1.95681 1.93228 1.87448 1.88160 1.88220 1.94883 1.94617 1.93026 1.89755 1.87877 1.85874 2.16654 2.10024 2.01536 1.93127 1.86153 1.92752 1.91335 1.90577 1.92415 1.96309 1.84595 1.93490 1.86254 1.90863 1.94730 2.13234 2.12556 2.02431 1.93997 1.94832 1.85117 1.90124 1.91345 1.90899 3.09900 -1.24764 0.88535 -1.06047 -3.08713 1.08258 -3.00450 1.21871 -0.93663 1.00551 -1.12117 3.08417 -0.97882 -3.05881 1.13346 1.06479 3.08147 -1.09295 3.12324 0.84919 -1.12004 -1.03465 2.97449 1.00526 1.10646 -1.16758 -3.13682 1.27337 -0.71368 -2.92960 -0.75673 -2.74377 1.32349 -2.96502 1.33111 -0.88481 0.97777 -1.13026 3.09409 2.91431 0.80628 -1.25255 -1.17194 3.00322 0.94438 -0.80126 1.30762 -2.89870 -2.70596 -0.59709 1.47978 1.31838 -2.85593 -0.77907 0.99506 3.11668 -1.08571 3.12395 -1.03761 1.04318 -1.04107 1.08055 -3.12184 -0.65105 1.39087 -2.77432 -2.87246 -0.83054 1.28746 1.30106 -2.94020 -0.82221 3.10394 -0.92489 1.09427 0.97166 -3.05716 -1.03800 -1.09689 1.15747 -3.10656 -3.08103 1.08206 -0.96869 -0.97781 -3.09791 1.13453 1.10549 -1.01461 -3.06535 -0.86496 -2.95080 1.21880 -3.10819 1.08915 -1.02442 1.14570 -0.94015 -3.05373 0.95171 -1.18234 3.06126 -3.06954 1.07959 -0.95999 -1.05415 3.09498 1.05539 2.49359 -1.63235 0.43933 -1.82602 0.33123 2.40291 0.44103 2.59828 -1.61323 2.27000 -0.82216 0.19035 -2.90182 -1.94241 1.24861 -0.97629 1.16412 -3.10085 1.12677 -3.01600 -0.99778 -3.10164 -0.96123 1.05699 2.26985 0.19385 -1.87310 0.21662 -1.85937 2.35686 -1.87901 2.32818 0.26122 0.82612 -2.35029 2.89714 -0.27927 -1.29666 1.81012 2.86482 0.75335 -1.27671 0.78705 -1.32441 2.92871 -1.28407 2.88765 0.85759 -3.06970 -0.97587 1.12691 -0.97585 1.11798 -3.06243 1.11367 -3.07570 -0.97291 0.92955 -1.16618 3.08474 3.06143 0.96570 -1.06657 -1.18002 3.00743 0.97516 -0.88152 1.20786 -3.04528 2.29393 -1.89988 0.13017 -0.08103 3.11211 3.02474 -0.06530 -0.94835 -3.07503 1.14336 1.16254 -0.96414 -3.02894 -3.09467 1.06183 -1.00296 -2.18158 -0.13316 1.97649 0.91271 2.96113 -1.21241 -2.62219 0.56618 -0.46771 2.72066 1.53923 -1.55559 3.12147 -0.06670 -0.06941 3.02561 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000173 0.000018 0.003910 0.000696 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.780492e-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 R62 R63 R64 1 1 2 2 3 3 4 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 15 16 16 16 17 17 17 18 18 19 19 20 20 20 21 22 22 22 23 23 23 24 24 25 25 26 26 28 28 28 10 26 15 28 25 26 21 27 7 10 11 17 8 12 29 9 16 30 13 14 31 15 21 14 32 33 15 34 35 18 20 22 36 37 38 19 39 40 41 42 43 19 24 44 45 23 46 47 25 48 49 50 27 51 52 27 53 54 55 56 57 58 59 60 1.5124 1.4551 1.4698 1.4651 1.4805 1.4506 1.2524 1.2699 1.5652 1.5658 1.5453 1.5602 1.5421 1.5497 1.1108 1.5635 1.5447 1.1104 1.5858 1.5564 1.1155 1.5795 1.5492 1.5516 1.1057 1.1067 1.5622 1.1067 1.1036 1.5398 1.5615 1.5628 1.1066 1.1056 1.1123 1.5471 1.1071 1.1097 1.1036 1.1031 1.1005 1.5175 1.3727 1.1113 1.1053 1.5425 1.1091 1.1055 1.5381 1.1048 1.1044 1.1042 1.5273 1.1045 1.1095 1.4762 1.0982 1.0993 1.1122 1.0987 1.1146 1.111 1.1083 1.1009 -DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = -0.0001|-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 = 0.0001|-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 = -0.0001|-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 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 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 10 15 25 7 7 7 10 10 11 6 6 6 8 8 12 7 7 7 9 9 16 8 8 8 13 13 14 1 1 1 6 6 15 6 6 6 14 14 32 7 7 7 15 15 34 9 9 9 18 18 20 9 9 9 11 11 36 2 2 2 10 10 12 8 8 8 19 19 39 6 6 6 41 41 42 13 13 19 16 16 16 18 18 44 13 13 13 23 23 46 4 4 10 13 13 13 48 48 49 20 20 20 27 27 51 18 18 27 3 3 3 21 21 54 1 1 1 3 3 56 5 5 23 2 2 2 58 58 59 1 2 3 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 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 28 28 28 28 28 28 26 28 26 10 11 17 11 17 17 8 12 29 12 29 29 9 16 30 16 30 30 13 14 31 14 31 31 6 15 21 15 21 21 14 32 33 32 33 33 15 34 35 34 35 35 18 20 22 20 22 22 11 36 37 36 37 37 10 12 38 12 38 38 19 39 40 39 40 40 41 42 43 42 43 43 19 24 24 18 44 45 44 45 45 23 46 47 46 47 47 10 25 25 48 49 50 49 50 50 27 51 52 51 52 52 27 53 53 21 54 55 54 55 55 3 56 57 56 57 57 23 24 24 58 59 60 59 60 60 114.8385 112.9893 109.3134 99.3803 108.7386 111.7028 116.0772 109.5621 110.8865 114.0064 103.1297 106.1194 118.8783 106.4825 107.4535 108.5113 111.307 109.4639 110.3059 109.3021 107.9283 113.7187 111.6461 105.5762 112.8978 105.4606 106.8096 106.1922 108.0375 106.2516 103.8982 118.3412 113.5724 110.2355 109.3159 110.4594 109.8033 109.5889 107.3897 103.7876 110.2539 113.0283 109.3351 112.0785 108.2838 109.0395 108.424 111.7245 109.7906 108.0773 109.7703 113.0252 109.8762 109.7269 109.2207 108.2028 106.5716 107.7241 114.9739 108.3678 106.0952 109.5732 109.9865 111.2966 110.3915 109.2326 109.2343 109.4971 107.0918 110.9909 112.2251 110.1472 107.9016 108.5028 106.9104 117.1149 122.7395 120.1157 112.4545 108.1199 110.8121 108.7523 109.9292 106.5602 114.1302 108.4096 109.6001 108.459 109.1122 106.8738 124.4459 120.5201 114.9741 110.7749 112.1285 110.7133 107.4015 107.8027 107.841 111.6632 111.5074 110.606 108.7133 107.6485 106.4887 124.1319 120.336 115.471 110.6483 106.6628 110.4392 109.6243 109.1985 110.2427 112.4974 105.7721 110.8619 106.7032 109.3469 111.566 122.174 121.7869 115.9838 111.1526 111.6289 106.0544 108.9394 109.6329 109.3808 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 26 26 26 10 10 10 28 28 28 15 15 15 26 26 26 25 25 25 10 10 10 11 11 11 17 17 17 7 7 7 11 11 11 17 17 17 7 7 7 10 10 10 17 17 17 7 7 7 10 10 10 11 11 11 6 6 6 12 12 12 29 29 29 6 6 6 8 8 8 29 29 29 7 7 7 16 16 16 30 30 30 7 7 7 9 9 9 30 30 30 8 8 8 14 14 14 31 31 31 8 8 8 13 13 13 31 31 31 1 1 1 6 6 6 21 21 21 1 1 6 6 15 15 6 6 6 32 32 32 33 33 33 7 7 7 34 34 34 35 35 35 9 9 20 20 22 22 9 9 9 18 18 18 22 22 22 9 9 9 18 18 18 20 20 20 8 8 8 39 39 39 40 40 40 13 13 13 24 24 24 13 13 19 19 13 13 13 46 46 46 47 47 47 4 4 4 10 10 10 20 20 51 51 52 52 18 18 53 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 23 23 23 23 23 23 24 24 24 10 10 10 26 26 26 15 15 15 28 28 28 25 25 25 26 26 26 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 17 17 17 17 17 17 17 17 17 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 16 16 16 16 16 16 16 16 16 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 21 21 21 21 21 21 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 24 24 24 24 23 23 23 23 23 23 23 23 23 25 25 25 25 25 25 27 27 27 27 27 27 27 27 27 6 15 21 3 56 57 10 12 38 58 59 60 21 54 55 1 56 57 8 12 29 8 12 29 8 12 29 1 15 21 1 15 21 1 15 21 14 32 33 14 32 33 14 32 33 41 42 43 41 42 43 41 42 43 9 16 30 9 16 30 9 16 30 15 34 35 15 34 35 15 34 35 13 14 31 13 14 31 13 14 31 19 39 40 19 39 40 19 39 40 18 20 22 18 20 22 18 20 22 11 36 37 11 36 37 11 36 37 2 12 38 2 12 38 2 12 38 4 25 4 25 4 25 9 36 37 9 36 37 9 36 37 2 10 38 2 10 38 2 10 38 19 24 19 24 19 24 23 46 47 23 46 47 23 46 47 48 49 50 48 49 50 48 49 50 18 44 45 18 44 45 18 44 45 16 44 45 16 44 45 27 53 27 53 27 51 52 27 51 52 27 51 52 3 54 55 3 54 55 5 24 5 24 5 24 5 23 5 177.5811 -71.4656 50.7433 -60.7422 -176.8612 62.0483 -172.1098 69.8607 -53.6394 57.5747 -64.282 176.668 -56.0662 -175.2378 64.9623 60.9873 176.5463 -62.6503 178.9535 48.6561 -64.1739 -59.276 170.4266 57.5966 63.4221 -66.8754 -179.7053 72.9544 -40.8744 -167.8544 -43.3636 -157.1924 75.8276 -169.8864 76.2848 -50.6952 56.0308 -64.7546 177.29 166.9859 46.2005 -71.7549 -67.1583 172.0563 54.1009 -45.8538 74.972 -166.0411 -154.9766 -34.1508 84.8361 75.6097 -163.5646 -44.5777 56.9925 178.5534 -62.2193 178.9718 -59.4674 59.76 -59.6696 61.8913 -178.8814 -37.3231 79.6732 -158.9811 -164.6048 -47.6084 73.7372 74.5275 -168.4762 -47.1305 177.8574 -52.9748 62.7229 55.6846 -175.1476 -59.4499 -62.8292 66.3386 -177.9637 -176.5402 61.9851 -55.5164 -56.0302 -177.5049 64.9936 63.3208 -58.1539 -175.6555 -49.5764 -169.0807 69.8207 -178.1077 62.3879 -58.7107 65.6265 -53.8779 -174.9765 54.5257 -67.7511 175.3881 -175.8757 61.8475 -55.0133 -60.4149 177.3083 60.4475 142.8389 -93.5503 25.1452 -104.6603 18.9504 137.646 25.2452 148.856 -92.4485 130.0358 -47.152 10.8755 -166.3122 -111.3391 71.4732 -55.9456 66.6971 -177.6697 64.5474 -172.8099 -57.1767 -177.7222 -55.0795 60.5537 130.0784 11.1363 -107.2862 12.4418 -106.5003 135.0772 -107.6318 133.4261 15.0037 47.3575 -134.6315 166.0105 -15.9785 -74.28 103.7311 164.1163 43.1353 -73.1766 45.0843 -75.8967 167.7914 -73.5863 165.4328 49.1209 -175.8785 -55.9076 64.5804 -55.9146 64.0562 -175.4558 63.8077 -176.2214 -55.7334 53.268 -66.8142 176.7489 175.4149 55.3327 -61.1042 -67.6006 172.3172 55.8803 -50.5301 69.1855 -174.502 131.4039 -108.8805 7.432 -4.6749 178.3002 173.2785 -3.7465 -54.3273 -176.169 65.5313 66.6262 -55.2155 -173.5152 -177.2999 60.8583 -57.4414 -124.9865 -7.6197 113.2523 52.3215 169.6882 -69.4397 -150.2379 32.4238 -26.7987 155.8629 88.1774 -89.161 178.8573 -3.793 -3.9867 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 356.24309999999974 AuxInfo=1/0/N:22,17,28,19,16,23,14,20,11,24,12,25,26,18,27,8,9,7,21,15,13,6,10,5,4,2,3,1/CRV:10.3,14.3,15.3,19.3,24.1,25.1/rA:60OOOO1O1CCCCCCCCCCCCC3CCC3CCC3CCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s8;s1s6;s6;s7;s9;s9s11;s2s10s12;s8;s6;s13;s16s18;s13;s4s10;s13;s20;s18;s3s21;s1s3;s5s23s24;s2;s7;s8;s9;s11;s11;s12;s12;s14;s14;s15;s16;s16;s17;s17;s17;s19;s19;s20;s20;s22;s22;s22;s23;s23;s24;s25;s25;s26;s26;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4365505 0.0908379 0.0855339 -10.00324 -9.99801 -9.97035 -9.96812 -9.96775 -9.95568 -9.94903 -9.92279 -9.92157 -9.91126 -9.90430 -9.90414 -9.90201 -9.90165 -9.90154 -9.89858 -9.89597 -9.89226 -9.89157 -9.88882 -9.88810 -9.88196 -9.86641 -1.01494 -0.99404 -0.96607 -0.96060 -0.94163 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-0.26234 -0.11741 0.72939 -0.89102 0.86805 0.59154 0.25636 -0.11775 -0.22078 0.56171 -0.76171 -0.85467 -0.23351 0.02186 0.13128 -0.35416 0.04708 -0.48713 -0.25316 -0.46443 0.05192 0.30031 -0.10533 -0.01484 0.12775 0.00257 -0.10370 0.08075 0.10019 -0.10595 0.01054 -0.11540 -0.00898 0.00445 0.05504 -0.01592 -0.10483 -0.10527 -0.00184 0.00719 -0.03951 -0.15988 0.01789 -0.02981 -0.02801 0.01400 -0.07811 -0.02256 0.02253 0.04164 0.00302 0.00779 0.03148 0.01493 -0.00236 -0.00036 -0.01305 -0.00343 0.00913 0.01238 0.00195 0.00933 0.00370 0.00360 -0.00375 0.00086 0.01363 -0.02482 0.03118 -0.00087 -0.00196 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 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 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 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 58 H 1S 2S 59 H 1S 2S 60 H 1S 2S 1 -4.6520 4.1837 -0.7382 6.2999 -210.7483 -159.5964 -170.4169 -12.4595 23.1968 -3.0026 -30.4944 20.6575 9.8369 -12.4595 23.1968 -3.0026 -441.8380 6.8294 -44.8886 1.1593 88.7150 56.1570 -0.7079 -4.1367 -5.9592 -3.6432 -16096.5377 -2139.0478 -1263.6381 56.7695 665.5081 27.2172 30.9910 62.1800 62.0460 -2449.2154 -2549.1759 -571.5500 -109.0488 -50.7314 35.7532 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 0 0 0 356.24309999999974 AuxInfo=1/0/N:22,17,28,19,16,23,14,20,11,24,12,25,26,18,27,8,9,7,21,15,13,6,10,5,4,2,3,1/CRV:10.3,14.3,15.3,19.3,24.1,25.1/rA:60OOOO1O1CCCCCCCCCCCCC3CCC3CCC3CCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s8;s1s6;s6;s7;s9;s9s11;s2s10s12;s8;s6;s13;s16s18;s13;s4s10;s13;s20;s18;s3s21;s1s3;s5s23s24;s2;s7;s8;s9;s11;s11;s12;s12;s14;s14;s15;s16;s16;s17;s17;s17;s19;s19;s20;s20;s22;s22;s22;s23;s23;s24;s25;s25;s26;s26;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4095140 0.0892677 0.0846246 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= 316 320 321 323 323 MxSgAt= 60 MxSgA2= 60. 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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= 27028 NPrTT= 136144 LenC2= 22939 LenP2D= 70594. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 344 RedAO= T EigKep= 6.41D-04 NBF= 344 NBsUse= 344 1.00D-06 EigRej= -1.00D+00 NBFU= 344 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= 316 317 317 318 320 MxSgAt= 60 MxSgA2= 60. 1 Closed 1 0 1 -1269.48568626090 -1269.53131562074 -0.045629359839 -1269.91214967393 -0.380834053192 -1269.94525745620 -0.033107782268 -1270.03457586690 -0.089318410699 -1270.03865289129 -0.004077024399 -1270.03917706765 -0.000524176360 -1270.03931007280 -0.000133005147 -1270.03932703378 -0.000016960979 -1270.03956613248 -0.000239098699 -1270.03960908219 -0.000042949706 -1270.03960465541 0.000004426780 -1270.03960973627 -0.000005080860 -1270.03960990378 -0.000000167516 -1270.03960990783 -0.000000004052 -1270.03960990825 -0.000000000419 -1270.03960990823 0.000000000022 -1270.03960990832 -0.000000000086 -1270.03960991 18 1.265176668882e+03 -8.790759058311e+03 3.341383158071e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 377806 IEndB= 377806 NGot= 939524096 MDV= 939281611 LenX= 939281611 LenY= 939162834 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. -1.83024391e+00 1.64598651e+00 -2.90419971e-01 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 8 8 8 8 8 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 1 1 1 1 1 1 1 0.016526570 -0.009350732 -0.019693323 -0.008982763 -0.006973188 0.009884895 -0.013199872 -0.018187016 -0.018771146 -0.001176687 -0.018137109 0.073387789 0.073729086 -0.001976089 -0.036115015 -0.007402575 0.000356510 -0.007361415 0.000478467 -0.003798228 0.002080652 -0.002452149 0.000460752 -0.007656454 -0.000911745 0.002846650 0.002099690 0.015458145 0.005649746 0.005500051 -0.004648410 -0.008193429 -0.003693892 0.005862560 0.003314304 -0.007046285 0.003654083 -0.006775591 -0.007970944 0.001904319 -0.006859715 0.003806696 0.002009968 -0.001280162 0.009080773 -0.005080457 0.004811642 0.002476328 0.000975965 0.003153906 0.010787536 -0.017120890 0.003292857 0.005324315 0.003900129 0.012084349 -0.001896806 -0.003981307 -0.004311189 0.002612756 -0.009704328 0.019740688 -0.060905927 -0.000784170 -0.000200744 0.006992772 0.001418713 -0.010987688 0.004868622 0.021626937 -0.005265400 -0.009454551 -0.011897589 -0.006328190 0.006900330 0.005674732 -0.015627867 -0.003009569 -0.059057725 0.000770889 0.030457507 -0.003252538 -0.001752661 0.013627157 -0.000446976 0.000916775 0.007469029 0.000064796 0.000501742 -0.006592814 -0.000377143 0.002292383 0.003249174 0.001675162 0.003081701 0.001744237 0.000462165 -0.000412508 0.002345660 -0.001812650 -0.001884450 0.001989448 0.000755611 0.001857814 -0.003382041 -0.000252912 0.000257424 -0.001428649 -0.001124085 0.000444364 -0.000266989 0.000558108 -0.000263340 -0.002628789 0.000117982 0.001182630 0.000958247 0.000106590 -0.002638274 -0.000502318 0.004992449 0.001409868 0.002219129 -0.001316743 0.002566942 0.000684361 0.001438348 -0.000192238 -0.001138603 -0.003267320 -0.000584600 0.000074889 0.001822727 -0.003157047 0.001425391 0.000059639 0.001881590 -0.000567966 0.000582855 0.001228905 0.000358490 0.004945687 0.001524235 0.001069887 -0.001578014 0.004714799 0.002583634 -0.001462447 -0.004388813 0.002520216 0.000772566 0.003528625 -0.001325525 -0.000788975 0.001885110 0.000302709 -0.000100784 0.005007441 -0.001841159 0.003461299 0.008163928 0.005776163 -0.000515176 0.005987883 0.001915377 -0.002982544 0.008738704 -0.003974312 -0.003917153 0.005188039 -0.005932477 -0.005679259 0.003368743 -0.009179258 0.003893824 0.009323537 -0.002391414 -0.003654097 0.007990791 -0.001846268 0.073729086 0.012279404 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1270.06473823635 -1270.06475302366 -0.000014787304 -1270.06475275985 0.000000263806 -1270.06475314038 -0.000000380523 -1270.06475318631 -0.000000045935 -1270.06475319702 -0.000000010710 -1270.06475319813 -0.000000001113 -1270.06475319809 0.000000000048 -1270.06475319820 -0.000000000116 -1270.06475320 9 1.263780143373e+03 -8.718145044766e+03 3.305856129217e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 377806 IEndB= 377806 NGot= 939524096 MDV= 939281611 LenX= 939281611 LenY= 939162834 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. (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 -18.790993 -18.789534 -18.784972 -18.775641 -18.736960 -10.006084 -10.004846 -9.980440 -9.973596 -9.972756 -9.961153 -9.954480 -9.930715 -9.928703 -9.919245 -9.909096 -9.908720 -9.907636 -9.907475 -9.904879 -9.903734 -9.900560 -9.900468 -9.897977 -9.894759 -9.892400 -9.886927 -9.874534 -0.994170 -0.968703 -0.953983 -0.928612 -0.928584 -0.799279 -0.782013 -0.737127 -0.725875 -0.704443 -0.699346 -0.682184 -0.663200 -0.660319 -0.635917 -0.626784 -0.616105 -0.607421 -0.595005 -0.575775 -0.559416 -0.550852 -0.539781 -0.517785 -0.496374 -0.494392 -0.487575 -0.467985 -0.461075 -0.450735 -0.447314 -0.446096 -0.432458 -0.429989 -0.423316 -0.414826 -0.411566 -0.406273 -0.400178 -0.396390 -0.392336 -0.388636 -0.381264 -0.374637 -0.372901 -0.368617 -0.366581 -0.362564 -0.356020 -0.348343 -0.344946 -0.343187 -0.338865 -0.335431 -0.331054 -0.328034 -0.320784 -0.315692 -0.314163 -0.312723 -0.304586 -0.304203 -0.295591 -0.294883 -0.291228 -0.286324 -0.279706 -0.273660 -0.269176 -0.259533 -0.257814 -0.247495 -0.237490 -0.227073 -0.223803 -0.199046 -0.184197 -0.090136 -0.083827 0.014403 0.019006 0.039948 0.051507 0.063494 0.069356 0.069700 0.075632 0.076164 0.079471 0.088122 0.092678 0.096179 0.102051 0.105475 0.108759 0.114997 0.117025 0.119016 0.120823 0.123729 0.126449 0.130196 0.131587 0.136846 0.140058 0.141856 0.145735 0.150458 0.153360 0.154351 0.155599 0.159016 0.161378 0.167453 0.168895 0.173263 0.176790 0.180940 0.181829 0.188841 0.190869 0.196933 0.198994 0.201920 0.204415 0.205159 0.209789 0.216264 0.219246 0.223128 0.226689 0.231590 0.234973 0.240909 0.244232 0.251179 0.253517 0.259656 0.261370 0.265468 0.269565 0.274520 0.277699 0.284059 0.291245 0.294868 0.295899 0.302528 0.305381 0.312051 0.313806 0.319244 0.321546 0.329051 0.334998 0.340848 0.344746 0.347447 0.348472 0.358076 0.363959 0.366619 0.369735 0.379236 0.386440 0.394267 0.397173 0.400152 0.410660 0.413127 0.421315 0.424652 0.432725 0.435219 0.440780 0.449281 0.452664 0.460493 0.463051 0.468895 0.475872 0.480610 0.484608 0.497167 0.501565 0.518315 0.522250 0.525368 0.532314 0.535253 0.550218 0.555168 0.560421 0.567065 0.579485 0.583349 0.591154 0.597432 0.614610 0.619567 0.633583 0.640846 0.657004 0.658097 0.668024 0.671387 0.695180 0.709968 0.725387 0.731592 0.749035 0.772393 0.781649 0.787558 0.812066 0.816135 0.833245 0.837461 0.851315 0.861089 0.871897 0.881225 0.881240 0.888360 0.898961 0.910491 0.911382 0.919486 0.928427 0.943820 0.945978 0.952056 0.956200 0.974546 0.975640 0.985592 0.992275 0.997320 1.011429 1.014223 1.027620 1.037664 1.038428 1.051421 1.065584 1.071583 1.088940 1.093898 1.099408 1.115112 1.122190 1.123692 1.129937 1.139655 1.145137 1.157745 1.159007 1.164665 1.179465 1.183834 1.193577 1.211768 1.221751 1.223647 1.248377 1.264153 1.278512 1.287429 1.315633 1.325504 1.328576 1.334395 1.346485 1.363943 1.390326 1.399751 1.407999 1.442916 1.473796 1.498304 1.549192 1.634032 1.646837 1.702492 1.713045 1.723549 1.796775 1.862577 22.377583 22.430910 22.482698 22.510833 22.519916 22.546429 22.584892 22.597284 22.601657 22.614525 22.628130 22.637571 22.645566 22.663641 22.676623 22.682190 22.694937 22.708114 22.721981 22.746185 22.767511 22.771044 22.793424 41.500283 41.536640 41.544695 41.570586 41.589681 29.116224 29.117258 29.117620 29.116335 29.117303 15.959639 15.954472 15.957170 15.958578 15.956568 15.956092 15.958397 15.954906 15.958315 15.957566 15.955907 15.957887 15.955776 15.956717 15.955859 15.956867 15.952657 15.956950 15.955247 15.955733 15.956590 15.956365 15.955173 2.318302 2.672367 2.479302 2.620896 2.667295 1.344530 1.434010 1.470404 1.373253 1.571817 1.496032 1.527507 1.508395 1.542780 1.486807 1.616974 1.456609 1.740410 1.625723 1.400627 1.434547 1.355925 1.483619 1.391291 1.473512 1.120593 1.519797 1.562556 1.262493 1.457777 1.153255 1.271666 1.157466 1.274027 1.112709 1.069400 1.296509 1.102235 1.467773 1.747695 1.383558 1.390904 1.218837 1.341421 1.459396 1.260416 1.212133 1.181414 1.363805 1.367593 1.362414 1.301463 1.232054 1.340565 1.479015 1.490801 1.305476 1.543336 1.770711 1.530642 1.714584 1.417694 1.383656 1.464380 1.962409 1.454772 1.365308 1.554589 1.391234 1.919349 1.885401 1.595542 2.159351 1.681121 1.994060 2.430741 2.326868 2.209192 1.813640 2.040460 1.640590 1.853302 1.678734 1.551648 1.253106 1.235738 1.377391 1.415701 1.377595 1.311785 1.267803 1.370727 1.321852 1.546924 1.200467 1.208247 1.284038 1.202811 1.193508 1.303177 1.285707 1.321912 1.360235 1.211523 1.379069 1.361615 1.568688 1.503140 1.327226 1.431187 1.321911 1.528222 1.357081 1.269566 1.446734 1.360334 1.138835 1.348473 1.472942 1.391394 1.512210 1.407432 1.516504 1.389937 1.456461 1.489065 1.577411 1.531608 1.547699 1.696101 1.496324 1.550448 1.506509 1.647056 1.543924 1.656087 1.559126 1.473618 1.544178 1.591880 1.745104 1.679857 1.794125 1.770564 1.800977 1.722013 1.797831 1.773240 1.846721 1.936152 1.986375 1.682870 1.598855 1.730979 1.916152 1.912946 1.859024 2.032097 1.852782 1.705258 2.032754 2.018848 2.051149 2.169329 2.181448 2.072638 2.190047 2.127119 2.120583 2.247265 2.007291 1.895258 2.102503 2.091336 2.036569 2.174322 2.234701 2.174904 2.083694 2.245586 1.828518 1.982337 2.184147 2.365911 2.255167 2.242344 2.476523 2.043197 2.110558 2.387184 2.476060 2.082406 2.025734 2.207757 2.356691 2.060632 2.284999 2.015815 1.947227 2.367332 2.090176 2.275266 2.143958 2.005022 2.078145 2.093846 2.346772 2.225240 2.373124 2.219653 2.393709 2.383549 2.478037 2.519573 2.333321 2.271471 2.422986 2.793859 2.595361 2.604632 2.747555 2.684599 2.713960 2.620393 2.693030 2.826976 2.794399 2.905277 2.861704 2.887988 2.912478 2.985279 2.798189 2.914598 2.844667 2.896189 2.963317 2.911413 2.982524 2.952286 2.810243 2.758607 2.934393 2.874389 2.691189 2.852587 2.925099 2.901985 2.809804 2.761364 2.792025 2.803642 2.689261 2.855647 2.716083 2.905682 2.813989 2.779575 2.808669 2.802301 2.801215 2.868023 2.924482 2.877806 2.839411 2.821705 2.866044 2.919206 3.105508 2.965206 2.846862 2.802031 3.059115 3.039793 2.918280 2.985514 2.970264 2.896207 3.148826 3.311200 3.417967 3.579671 3.719037 5.114901 5.095262 5.074560 4.986467 5.388932 57.416128 57.406358 57.401134 57.394359 57.411836 57.410172 57.394940 57.404240 57.403999 57.407041 57.399122 57.399293 57.406214 57.404108 57.380134 57.393255 57.397596 57.377982 57.402294 57.396296 57.399202 57.397119 57.406339 105.847049 105.843899 105.842514 105.842924 105.841324 1.263780143373D+03 PT13141.900S 2018-01-17T09:13:50.000+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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|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|58 H 1S|2S|59 H 1S|2S|60 H 1S|2S 1.13230 0.85932 0.93547 0.93772 1.12953 1.26065 1.05539 0.31182 0.40195 0.24914 1.13231 0.85942 0.93843 0.91253 1.20849 1.06697 1.16525 0.36114 0.24898 0.37874 1.13233 0.85938 0.94792 0.87257 1.19638 1.19690 1.04937 0.34206 0.37196 0.23231 1.13246 0.85916 0.97691 0.84568 1.31933 0.98741 1.09734 0.41005 0.32919 0.18430 1.13244 0.85922 0.97328 0.83936 1.07211 1.30057 1.03268 0.22815 0.42561 0.33155 1.17434 0.81374 0.71883 0.55573 0.82773 0.88456 0.87196 -0.08833 0.00078 -0.12973 1.17431 0.81388 0.71503 0.62137 0.87297 0.85504 0.89393 0.04036 0.03645 0.14453 1.17428 0.81389 0.71616 0.61631 0.86927 0.86771 0.89464 0.04793 0.04869 0.07512 1.17434 0.81392 0.71756 0.61401 0.85158 0.86509 0.89281 -0.01204 0.03814 0.17694 1.17446 0.81353 0.73255 0.64354 0.92626 0.83428 0.76239 0.06156 -0.01136 -0.04495 1.17425 0.81407 0.71740 0.67580 0.86286 0.87930 0.93401 0.10136 0.12821 0.26635 1.17424 0.81408 0.71992 0.66008 0.85286 0.90003 0.93100 0.08209 0.18537 0.29281 1.17431 0.81372 0.71519 0.61751 0.87372 0.86223 0.85808 0.01304 -0.06384 -0.10859 1.17424 0.81408 0.71676 0.67034 0.87204 0.89771 0.90532 0.10192 0.19924 0.17957 1.17446 0.81383 0.74143 0.58475 0.84883 0.85089 0.84466 0.10523 0.01710 0.06766 1.17426 0.81413 0.72025 0.65940 0.86684 0.90700 0.89807 0.06852 0.21133 0.18663 1.17416 0.81419 0.71760 0.74203 0.93446 0.93695 0.86998 0.21784 0.28140 0.16372 1.17448 0.81372 0.76184 0.36572 0.91874 0.89063 0.74258 -0.13352 -0.18333 0.06555 1.17421 0.81410 0.71837 0.69746 0.89066 0.88548 0.91759 0.15900 0.14980 0.25122 1.17427 0.81414 0.71971 0.65596 0.86676 0.88140 0.92039 0.06117 0.14979 0.26284 1.17456 0.81363 0.79595 0.31557 0.91548 0.69194 0.87637 0.05051 0.13393 0.05103 1.17419 0.81417 0.72159 0.73007 0.93276 0.93109 0.86571 0.26256 0.25244 0.14870 1.17422 0.81409 0.72191 0.66270 0.88291 0.90213 0.91228 0.10445 0.20002 0.20286 1.17433 0.81388 0.74440 0.62401 0.91751 0.90282 0.82695 0.14815 0.23052 0.24729 1.17435 0.81399 0.74542 0.66586 0.91902 0.92428 0.77932 0.13825 0.20299 0.09618 1.17448 0.81409 0.77151 0.56650 0.72423 0.96924 0.85242 0.08260 0.20121 0.09488 1.17456 0.81384 0.79398 0.32332 0.84653 0.90218 0.75089 0.05989 0.05369 0.11670 1.17432 0.81426 0.75271 0.66083 0.92828 0.76149 0.96516 0.17692 0.08261 0.20106 0.51107 0.21872 0.51563 0.25263 0.51262 0.25914 0.51004 0.24394 0.51516 0.26650 0.51101 0.24234 0.51862 0.26032 0.51743 0.25710 0.51737 0.25830 0.51913 0.29174 0.51751 0.26001 0.51434 0.26154 0.52016 0.26720 0.51292 0.23624 0.50804 0.22638 0.50950 0.26340 0.51263 0.25261 0.51386 0.26383 0.51573 0.26456 0.51517 0.24643 0.51666 0.26063 0.51534 0.25012 0.50783 0.24877 0.50875 0.25728 0.51477 0.22336 0.50780 0.23249 0.51174 0.25653 0.51374 0.24952 0.52175 0.29547 0.51941 0.27548 0.51989 0.25732 0.51451 0.24552 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 58 59 60 O O O O O 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 H H H H H H H -0.273298 -0.272261 -0.201195 -0.141831 -0.194963 0.370388 -0.167872 -0.124005 -0.132353 0.107743 -0.553608 -0.612491 0.244632 -0.531231 -0.048845 -0.506426 -0.852334 0.583592 -0.657903 -0.506426 0.181041 -0.833301 -0.577576 -0.629853 -0.459666 -0.251161 0.164417 -0.517651 0.270214 0.231740 0.228235 0.246019 0.218331 0.246655 0.221062 0.225467 0.224332 0.189135 0.222480 0.224116 0.212637 0.250839 0.265574 0.227098 0.234759 0.222306 0.219709 0.238403 0.222706 0.234542 0.243398 0.233970 0.261874 0.259710 0.231735 0.236742 0.182781 0.205105 0.222791 0.239972 0.00000 -10.00608 -10.00485 -9.98044 -9.97360 -9.97276 -9.96115 -9.95448 -9.93072 -9.92870 -9.91925 -9.90910 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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 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 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 58 H 1S 2S 59 H 1S 2S 60 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|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|58 H 1S|2S|59 H 1S|2S|60 H 1S|2S 1.13243 0.85923 0.94396 0.94397 1.10778 1.27535 1.01508 0.32210 0.42981 0.24936 1.13238 0.85936 0.94229 0.92532 1.18769 1.03623 1.18738 0.37031 0.24458 0.38997 1.13245 0.85928 0.95503 0.89657 1.16681 1.18614 1.04489 0.33749 0.37327 0.26218 1.13256 0.85909 0.98003 0.87124 1.30555 0.99122 1.06502 0.42261 0.33340 0.21864 1.13255 0.85914 0.97657 0.86725 1.04039 1.27796 1.04222 0.25934 0.43691 0.34468 1.17437 0.81376 0.71737 0.57370 0.82845 0.88044 0.86029 -0.07780 0.00230 -0.12319 1.17431 0.81388 0.71519 0.61854 0.86561 0.85182 0.90363 0.02980 0.04024 0.13725 1.17430 0.81390 0.71601 0.62377 0.86420 0.86614 0.89322 0.04897 0.04619 0.10354 1.17437 0.81393 0.71706 0.63089 0.84155 0.86163 0.89459 -0.01914 0.04738 0.13910 1.17454 0.81352 0.73203 0.67009 0.91568 0.84125 0.73082 0.03809 -0.00946 -0.02431 1.17426 0.81409 0.71762 0.68430 0.85782 0.87650 0.93321 0.10345 0.13461 0.25860 1.17427 0.81409 0.71906 0.66555 0.84400 0.89674 0.92996 0.07991 0.18183 0.27868 1.17436 0.81374 0.71369 0.63884 0.86301 0.85813 0.84950 0.01521 -0.06871 -0.08510 1.17426 0.81410 0.71687 0.67827 0.86679 0.89835 0.90072 0.10190 0.19224 0.17654 1.17450 0.81385 0.73862 0.59961 0.83219 0.84569 0.84499 0.10076 0.01790 0.08353 1.17428 0.81414 0.72057 0.65951 0.85708 0.90686 0.89618 0.06485 0.21150 0.18256 1.17420 0.81421 0.71760 0.74639 0.92993 0.93464 0.85770 0.22036 0.27391 0.16367 1.17453 0.81376 0.76112 0.40774 0.88674 0.88016 0.75651 -0.09291 -0.15675 0.02657 1.17423 0.81411 0.71879 0.70267 0.88258 0.88103 0.92061 0.15315 0.14624 0.24880 1.17428 0.81415 0.71998 0.66143 0.86007 0.87689 0.92406 0.06890 0.14054 0.25299 1.17466 0.81367 0.79554 0.34907 0.89674 0.69686 0.84682 0.06482 0.13997 0.04068 1.17424 0.81420 0.72083 0.73691 0.92612 0.92412 0.85755 0.25554 0.24849 0.15347 1.17424 0.81411 0.72208 0.66628 0.87597 0.90476 0.90628 0.10532 0.20480 0.18924 1.17438 0.81392 0.74534 0.62881 0.89318 0.89503 0.83590 0.15174 0.21600 0.23315 1.17439 0.81399 0.74291 0.68392 0.91046 0.92483 0.76844 0.13847 0.20105 0.08742 1.17452 0.81411 0.76830 0.57872 0.72999 0.93588 0.85870 0.08634 0.17564 0.11765 1.17464 0.81388 0.79265 0.35086 0.82235 0.87934 0.75635 0.06029 0.05950 0.11201 1.17436 0.81430 0.74869 0.67305 0.94011 0.73638 0.95517 0.19367 0.07687 0.20135 0.51459 0.21361 0.51790 0.25516 0.51380 0.28158 0.51165 0.25017 0.51400 0.26094 0.51076 0.25068 0.51637 0.26182 0.51727 0.25960 0.51733 0.26178 0.51717 0.29404 0.51655 0.26276 0.51333 0.26719 0.51519 0.27647 0.51049 0.23194 0.50884 0.23166 0.50969 0.26857 0.51397 0.25160 0.51343 0.26724 0.51559 0.26944 0.51167 0.25489 0.51301 0.26745 0.51196 0.25524 0.50864 0.24588 0.50804 0.26046 0.51132 0.23416 0.51006 0.22521 0.50759 0.25934 0.51531 0.24491 0.51619 0.30101 0.51229 0.28526 0.51382 0.26560 0.51292 0.24632 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 58 59 60 O O O O O 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 H H H H H H H -0.279063 -0.275509 -0.214120 -0.179368 -0.237004 0.350316 -0.150281 -0.150256 -0.101351 0.117741 -0.554467 -0.584078 0.227326 -0.520038 -0.051650 -0.487534 -0.832610 0.542535 -0.642209 -0.493283 0.181176 -0.811454 -0.563084 -0.587447 -0.445894 -0.239850 0.178125 -0.513947 0.271795 0.226942 0.204616 0.238181 0.225056 0.238561 0.221812 0.223123 0.220889 0.188785 0.220690 0.219478 0.208341 0.257574 0.259506 0.221747 0.234431 0.219328 0.214971 0.233440 0.219540 0.232802 0.245478 0.231505 0.254519 0.264725 0.233071 0.239783 0.182802 0.202446 0.220579 0.240761 0.00000 -1.80221222e+00 1.92798356e+00 -2.99565039e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.5808 4.9004 -0.0761 6.7085 -213.7333 -160.3131 -171.4143 -13.5351 25.6215 -3.3726 -31.9130 21.5071 10.4060 -13.5351 25.6215 -3.3726 -446.9364 25.3775 -30.4038 2.9131 107.5775 83.0134 -7.6012 4.3286 -0.4444 -9.4985 -16316.2168 -2180.8250 -1386.1424 102.1930 840.8480 2.2212 9.3922 93.5472 35.3653 -2490.9956 -2671.8375 -613.1029 -143.0356 -46.5889 35.6571 0 -1270.0647532 5.221E-9 4.074E-5 -23.726567,15.9899959,7.736571,-10.0629889,19.048936,-2.5074101 C01 [X(C23H32O5)] -1.8022122 1.9279836 -0.0299565 @ -0.000040072 0.000042674 0.000240888 -0.000018587 0.000019173 0.000006710 0.000107273 0.000006735 0.000002332 -0.000023097 -0.000016411 -0.000004621 0.000101586 -0.000006162 -0.000033793 -0.000080952 0.000016214 -0.000001585 0.000037505 0.000003280 0.000027039 -0.000005918 -0.000041371 0.000003478 0.000087536 0.000007434 0.000066731 0.000091952 -0.000060558 -0.000205989 -0.000017452 -0.000014976 0.000019444 0.000036258 0.000053260 -0.000000464 -0.000068521 -0.000030577 -0.000088890 0.000017847 -0.000012456 -0.000001780 0.000000048 -0.000052112 -0.000015450 0.000020598 0.000008876 -0.000019869 -0.000009691 0.000010216 -0.000001459 0.000014292 0.000005439 0.000009598 -0.000021723 0.000011913 -0.000028600 -0.000022792 0.000005868 0.000005039 0.000008838 0.000014283 -0.000020370 0.000027190 0.000010934 0.000086193 0.000086573 -0.000008766 -0.000018924 0.000074306 -0.000023679 0.000013297 -0.000003128 0.000017242 0.000053293 -0.000142601 -0.000026287 -0.000079338 -0.000183372 0.000028914 0.000014986 0.000001241 0.000014917 0.000018788 -0.000007846 -0.000018203 -0.000040871 -0.000013300 0.000026136 0.000022613 -0.000026435 -0.000007283 -0.000038615 0.000017204 -0.000004875 0.000006691 0.000005452 0.000020664 0.000001152 -0.000006515 0.000004739 -0.000003274 -0.000011415 -0.000032553 0.000015086 -0.000007249 0.000006815 -0.000009606 -0.000003161 0.000016964 0.000012627 -0.000005811 0.000007725 0.000007444 0.000003326 -0.000004033 -0.000007125 -0.000008162 0.000003042 0.000010082 0.000006111 -0.000003427 -0.000013204 0.000021904 -0.000017849 0.000016635 0.000007385 0.000033585 -0.000004496 0.000000216 -0.000002713 0.000000192 -0.000009847 -0.000008705 -0.000004956 -0.000003164 0.000010872 0.000009039 0.000007241 0.000002846 0.000001370 -0.000030803 0.000009223 0.000001926 0.000005584 -0.000005484 -0.000022287 0.000006777 0.000027991 -0.000017224 -0.000020312 0.000023535 0.000014621 -0.000016471 0.000014448 0.000008769 -0.000009042 -0.000019250 0.000011196 -0.000002897 -0.000016812 -0.000013934 0.000007598 -0.000004792 -0.000000964 0.000019297 -0.000014807 0.000004579 0.000007054 -0.000028356 0.000017166 0.000003902 -0.000003815 0.000001125 -0.000021530 -0.000013203 -0.000015769 0.000009769 0.000013554 -0.000016673 356.24309999999974 AuxInfo=1/0/N:22,17,28,19,16,23,14,20,11,24,12,25,26,18,27,8,9,7,21,15,13,6,10,5,4,2,3,1/CRV:10.3,14.3,15.3,19.3,24.1,25.1/rA:60OOOO1O1CCCCCCCCCCCCC3CCC3CCC3CCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s8;s1s6;s6;s7;s9;s9s11;s2s10s12;s8;s6;s13;s16s18;s13;s4s10;s13;s20;s18;s3s21;s1s3;s5s23s24;s2;s7;s8;s9;s11;s11;s12;s12;s14;s14;s15;s16;s16;s17;s17;s17;s19;s19;s20;s20;s22;s22;s22;s23;s23;s24;s25;s25;s26;s26;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000242483 EM64L-G09RevD.01 17-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 174 C1[X(C23H32O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 356.24309999999974 0 1 AuxInfo=1/0/N:22,17,28,19,16,23,14,20,11,24,12,25,26,18,27,8,9,7,21,15,13,6,10,5,4,2,3,1/CRV:10.3,14.3,15.3,19.3,24.1,25.1/rA:60OOOO1O1CCCCCCCCCCCCC3CCC3CCC3CCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s8;s1s6;s6;s7;s9;s9s11;s2s10s12;s8;s6;s13;s16s18;s13;s4s10;s13;s20;s18;s3s21;s1s3;s5s23s24;s2;s7;s8;s9;s11;s11;s12;s12;s14;s14;s15;s16;s16;s17;s17;s17;s19;s19;s20;s20;s22;s22;s22;s23;s23;s24;s25;s25;s26;s26;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22248.inp" -scrdir="/scratch/" chk=000242483-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 000242483 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 16 16 16 16 16 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 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000288 0.000061 0.032623 0.005919 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.497412e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2878.4440219719 344 800 344 105 105 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 60 60 60 1.00e+00 60 T C23H32O5 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 0 0 0 356.24309999999974 AuxInfo=1/0/N:22,17,28,19,16,23,14,20,11,24,12,25,26,18,27,8,9,7,21,15,13,6,10,5,4,2,3,1/CRV:10.3,14.3,15.3,19.3,24.1,25.1/rA:60OOOO1O1CCCCCCCCCCCCC3CCC3CCC3CCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s8;s1s6;s6;s7;s9;s9s11;s2s10s12;s8;s6;s13;s16s18;s13;s4s10;s13;s20;s18;s3s21;s1s3;s5s23s24;s2;s7;s8;s9;s11;s11;s12;s12;s14;s14;s15;s16;s16;s17;s17;s17;s19;s19;s20;s20;s22;s22;s22;s23;s23;s24;s25;s25;s26;s26;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4095140 0.0892677 0.0846246 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= 27028 NPrTT= 136144 LenC2= 22939 LenP2D= 70594. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 344 RedAO= T EigKep= 6.41D-04 NBF= 344 NBsUse= 344 1.00D-06 EigRej= -1.00D+00 NBFU= 344 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= 321 321 322 323 324 MxSgAt= 60 MxSgA2= 60. 1 Closed 1 0 1 -1269.53118441148 -1269.70918307046 -0.177998658979 -1269.85848599168 -0.149302921216 -1267.19346291815 2.665023073530 -1269.63174018616 -2.438277268009 -1269.93652771973 -0.304787533577 -1269.98214331098 -0.045615591250 -1270.04556823643 -0.063424925444 -1270.06342022970 -0.017851993269 -1270.06437453405 -0.000954304360 -1270.06446880951 -0.000094275453 -1270.06447699625 -0.000008186742 -1270.06476442876 -0.000287432512 -1270.06480548597 -0.000041057210 -1270.06480189318 0.000003592791 -1270.06480583789 -0.000003944707 -1270.06480598464 -0.000000146751 -1270.06480598858 -0.000000003938 -1270.06480598914 -0.000000000558 -1270.06480598920 -0.000000000061 -1270.06480598924 -0.000000000043 -1270.06480599 21 1.263779909548e+03 -8.718144720694e+03 3.305855983185e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 378382 IEndB= 378382 NGot= 939524096 MDV= 939281035 LenX= 939281035 LenY= 939162258 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= 60. Will process 61 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111111 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= 939523148 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 72. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 990000000 NMat= 72 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 72 NMatS0= 72 NMatT0= 0 NMatD0= 72 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 There are 183 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 183 vectors produced by pass 0 Test12= 2.51D-14 1.00D-09 XBig12= 4.07D+02 1.13D+01. AX will form 72 AO Fock derivatives at one time. 180 vectors produced by pass 1 Test12= 2.51D-14 1.00D-09 XBig12= 1.80D+02 3.44D+00. 180 vectors produced by pass 2 Test12= 2.51D-14 1.00D-09 XBig12= 3.12D-01 4.23D-02. 180 vectors produced by pass 3 Test12= 2.51D-14 1.00D-09 XBig12= 1.19D-04 7.75D-04. 106 vectors produced by pass 4 Test12= 2.51D-14 1.00D-09 XBig12= 1.05D-08 6.93D-06. 9 vectors produced by pass 5 Test12= 2.51D-14 1.00D-09 XBig12= 1.47D-12 1.89D-07. 3 vectors produced by pass 6 Test12= 2.51D-14 1.00D-09 XBig12= 2.40D-15 3.42D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 841 with 183 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 254.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 324.804 -11.611 225.727 -15.068 -4.592 213.266 490.029 -28.228 385.569 -56.217 -1.103 423.374 (Enter /mnt/data/applications/G09/g09/l716.exe) PT13774.100S 2018-01-17T10:11:35.000+01:00 -18.79099 -18.78954 -18.78498 -18.77564 -18.73696 -10.00609 -10.00485 -9.98044 -9.97360 -9.97275 -9.96116 -9.95448 -9.93071 -9.92869 -9.91925 -9.90910 -9.90872 -9.90764 -9.90748 -9.90489 -9.90374 -9.90055 -9.90046 -9.89797 -9.89475 -9.89241 -9.88694 -9.87453 -0.99417 -0.96870 -0.95399 -0.92861 -0.92858 -0.79928 -0.78201 -0.73713 -0.72588 -0.70444 -0.69935 -0.68218 -0.66320 -0.66032 -0.63592 -0.62678 -0.61610 -0.60742 -0.59501 -0.57577 -0.55942 -0.55085 -0.53978 -0.51779 -0.49637 -0.49439 -0.48758 -0.46799 -0.46108 -0.45074 -0.44731 -0.44610 -0.43246 -0.42999 -0.42332 -0.41483 -0.41157 -0.40628 -0.40018 -0.39639 -0.39234 -0.38864 -0.38127 -0.37464 -0.37290 -0.36862 -0.36658 -0.36256 -0.35602 -0.34834 -0.34494 -0.34319 -0.33887 -0.33543 -0.33105 -0.32803 -0.32078 -0.31569 -0.31416 -0.31272 -0.30459 -0.30420 -0.29559 -0.29488 -0.29123 -0.28632 -0.27971 -0.27366 -0.26918 -0.25953 -0.25781 -0.24750 -0.23749 -0.22707 -0.22381 -0.19905 -0.18419 -0.09014 -0.08383 0.01440 0.01901 0.03994 0.05150 0.06349 0.06936 0.06969 0.07563 0.07617 0.07947 0.08813 0.09267 0.09617 0.10205 0.10548 0.10876 0.11500 0.11703 0.11901 0.12082 0.12373 0.12645 0.13020 0.13159 0.13685 0.14006 0.14186 0.14573 0.15046 0.15336 0.15435 0.15559 0.15901 0.16138 0.16745 0.16890 0.17326 0.17679 0.18094 0.18183 0.18884 0.19087 0.19693 0.19899 0.20192 0.20442 0.20516 0.20979 0.21626 0.21924 0.22312 0.22669 0.23159 0.23497 0.24091 0.24423 0.25118 0.25351 0.25965 0.26136 0.26547 0.26956 0.27452 0.27769 0.28406 0.29125 0.29487 0.29589 0.30253 0.30538 0.31205 0.31380 0.31925 0.32155 0.32905 0.33499 0.34084 0.34474 0.34745 0.34848 0.35808 0.36396 0.36662 0.36974 0.37923 0.38644 0.39427 0.39717 0.40015 0.41066 0.41312 0.42132 0.42465 0.43273 0.43522 0.44078 0.44928 0.45266 0.46050 0.46305 0.46890 0.47587 0.48061 0.48460 0.49716 0.50157 0.51832 0.52224 0.52536 0.53232 0.53525 0.55021 0.55516 0.56041 0.56705 0.57948 0.58336 0.59114 0.59743 0.61460 0.61956 0.63359 0.64084 0.65698 0.65810 0.66803 0.67138 0.69517 0.70996 0.72537 0.73159 0.74904 0.77239 0.78164 0.78755 0.81206 0.81613 0.83324 0.83746 0.85132 0.86107 0.87189 0.88123 0.88124 0.88836 0.89895 0.91048 0.91138 0.91948 0.92843 0.94382 0.94598 0.95206 0.95621 0.97454 0.97563 0.98559 0.99228 0.99732 1.01143 1.01422 1.02761 1.03766 1.03843 1.05142 1.06559 1.07158 1.08894 1.09390 1.09941 1.11511 1.12218 1.12369 1.12993 1.13965 1.14514 1.15775 1.15900 1.16466 1.17947 1.18383 1.19358 1.21176 1.22175 1.22364 1.24838 1.26415 1.27851 1.28742 1.31563 1.32550 1.32857 1.33439 1.34648 1.36395 1.39032 1.39975 1.40800 1.44292 1.47380 1.49830 1.54919 1.63403 1.64684 1.70249 1.71305 1.72355 1.79677 1.86257 22.37758 22.43091 22.48270 22.51083 22.51991 22.54643 22.58489 22.59728 22.60166 22.61452 22.62813 22.63757 22.64556 22.66364 22.67662 22.68219 22.69493 22.70811 22.72198 22.74619 22.76751 22.77104 22.79343 41.50028 41.53664 41.54469 41.57059 41.58968 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 58 59 60 O O O O O 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 H H H H H H H -0.279054 -0.275501 -0.214102 -0.179364 -0.237008 0.349877 -0.150265 -0.150176 -0.101565 0.117725 -0.554212 -0.584166 0.227839 -0.520063 -0.051559 -0.487586 -0.832488 0.542450 -0.642177 -0.493372 0.181223 -0.811532 -0.563078 -0.587537 -0.445913 -0.239887 0.178117 -0.513961 0.271816 0.226936 0.204662 0.238168 0.225049 0.238563 0.221819 0.223146 0.220880 0.188759 0.220695 0.219511 0.208342 0.257566 0.259511 0.221744 0.234429 0.219339 0.214974 0.233428 0.219525 0.232786 0.245474 0.231501 0.254530 0.264727 0.233079 0.239796 0.182802 0.202445 0.220571 0.240764 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 O O O O O C C C C C C C C C C C C C C C C C C C C C C C -0.279054 -0.275501 -0.214102 -0.179364 -0.237008 0.349877 0.121551 0.076760 0.103097 0.117725 -0.090994 -0.123785 0.227839 -0.076037 0.137200 -0.047380 -0.107069 0.542450 -0.186004 -0.059058 0.181223 -0.125793 -0.086104 -0.333007 0.051892 0.182711 0.178117 0.149819 0.00000 -1.86259489e+00 1.87014404e+00 -1.90766304e-02 3.24804213e+02 -1.16107505e+01 2.25726953e+02 -1.50675976e+01 -4.59176519e+00 2.13265619e+02 -6.3084 -2.9169 -0.0010 -0.0004 0.0003 5.8031 27.7957 39.0732 59.0650 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.7557 39.0569 59.0215 62.9159 74.9966 80.0675 91.0318 117.3818 125.3486 146.8011 158.6598 171.3448 173.7619 177.4111 199.4402 209.4163 213.0946 221.2442 248.8535 258.0461 264.3233 272.2131 288.0936 299.4066 315.4635 319.5786 325.1550 366.2553 376.3123 387.8471 401.0835 411.4033 417.8726 438.6736 448.9645 460.1230 477.8560 491.5900 503.8892 528.3932 539.5771 545.0777 560.2712 565.9241 595.8537 638.8712 647.6623 665.0265 676.6461 703.5061 738.5871 775.2832 808.7569 814.0921 831.0311 846.0629 855.1114 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