Gaussian 09 GINC-KIMIK2033 CBGUSER 000257629 EM64L-G09RevD.01 22-Feb-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 296.2341999999998 0 1 AuxInfo=1/0/N:23,24,19,17,15,13,20,10,16,11,12,18,14,22,8,21,4,5,3,9,7,6,2,1/CRV:14.3,23.1/rA:60OO1CCCCCCCCCCCCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5;s7;s6;s5;s6s10;s3;s4;s9s12;s8s13;s7;s6;s8;s7;s16;s1s18s20;s2s9;s14;s22;s3;s4;s5;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s19;s19;s19;s20;s20;s21;s23;s23;s23;s24;s24;s24;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25652.inp" -scrdir="/scratch/" chk=000257629.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 000257629 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 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 1 1 1 1 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 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 22 23 23 23 24 24 24 21 60 22 4 6 12 25 5 13 26 7 10 27 9 11 17 8 16 19 15 18 28 14 22 29 11 30 31 32 33 14 34 35 15 36 37 23 38 39 40 20 41 42 43 44 45 21 46 47 48 49 50 21 51 52 53 24 54 55 56 57 58 59 1.4367 0.976 1.2112 1.5357 1.5623 1.5353 1.1209 1.5577 1.5376 1.1173 1.5588 1.5457 1.1186 1.5626 1.5402 1.5359 1.5625 1.553 1.5432 1.5418 1.5403 1.1183 1.5636 1.5173 1.1141 1.5384 1.1077 1.1073 1.1055 1.1073 1.5548 1.1023 1.1002 1.5321 1.1064 1.1068 1.5268 1.1187 1.1065 1.1073 1.529 1.1072 1.1076 1.0974 1.0943 1.0969 1.5329 1.1075 1.1083 1.0965 1.0951 1.0939 1.5348 1.1083 1.1067 1.1161 1.5061 1.0949 1.0965 1.0964 1.097 1.0999 1.0995 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A130 21 4 4 4 6 6 12 3 3 3 5 5 13 4 4 4 7 7 10 3 3 3 9 9 11 5 5 5 8 8 16 7 7 7 15 15 18 6 6 6 14 14 22 5 5 5 11 11 30 6 6 6 10 10 32 3 3 3 14 14 34 4 4 4 15 15 36 9 9 9 12 12 23 8 8 8 13 13 39 7 7 7 20 20 41 6 6 6 43 43 44 8 8 8 21 21 46 7 7 7 48 48 49 16 16 16 21 21 51 1 1 1 18 18 20 2 2 9 14 14 14 54 54 55 22 22 22 57 57 58 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 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 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 60 6 12 25 12 25 25 5 13 26 13 26 26 7 10 27 10 27 27 9 11 17 11 17 17 8 16 19 16 19 19 15 18 28 18 28 28 14 22 29 22 29 29 11 30 31 30 31 31 10 32 33 32 33 33 14 34 35 34 35 35 15 36 37 36 37 37 12 23 38 23 38 38 13 39 40 39 40 40 20 41 42 41 42 42 43 44 45 44 45 45 21 46 47 46 47 47 48 49 50 49 50 50 21 51 52 51 52 52 18 20 53 20 53 53 9 24 24 54 55 56 55 56 56 57 58 59 58 59 59 110.871 110.834 119.4686 107.3091 103.7752 108.0491 106.9032 107.6628 111.3258 109.5191 110.7987 108.9777 108.5245 110.8821 111.472 107.5196 112.187 107.1099 107.3958 100.8321 107.2694 113.4687 115.1277 109.6261 110.291 109.7218 111.3085 110.9999 108.6207 109.0095 107.098 111.3257 112.6549 107.4915 109.8605 107.7254 107.5615 104.4493 113.0011 109.0339 112.4942 109.3684 108.3867 113.4531 109.7287 109.2322 109.2898 109.0597 105.7905 110.0671 110.385 110.5209 109.9287 110.0537 105.8072 104.7267 111.5275 111.7752 110.601 112.1052 106.2199 111.3192 109.734 110.2076 109.7319 109.958 105.7389 106.591 111.5095 108.5422 112.4256 109.0676 108.6109 112.5026 109.7922 109.325 109.7201 109.7291 105.5349 113.8187 109.7415 109.1357 109.3826 109.2301 105.1712 111.6955 111.8408 111.4895 107.1619 106.9536 107.4236 113.7059 109.8649 109.2216 109.089 108.789 105.8688 111.3713 111.4609 111.8961 107.0567 107.3337 107.4674 112.2308 109.6606 110.2395 109.0429 109.3935 106.0791 110.657 110.4915 101.0763 112.3162 110.8283 110.9379 123.2001 121.2195 115.5759 112.2008 111.1786 111.0719 107.8254 107.3668 106.9545 111.2064 112.025 111.0311 107.5255 106.9204 107.9039 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 60 60 60 6 6 6 12 12 12 25 25 25 4 4 4 12 12 12 25 25 25 4 4 4 6 6 6 25 25 25 3 3 3 13 13 13 26 26 26 3 3 3 5 5 5 26 26 26 4 4 4 10 10 10 27 27 27 4 4 4 7 7 7 27 27 27 3 3 3 11 11 11 17 17 17 3 3 3 9 9 9 17 17 17 3 3 3 9 9 9 11 11 11 5 5 5 16 16 16 19 19 19 5 5 5 8 8 8 19 19 19 5 5 5 8 8 8 16 16 16 7 7 7 18 18 18 28 28 28 7 7 7 15 15 15 28 28 28 6 6 6 22 22 22 29 29 29 6 6 14 14 29 29 5 5 5 30 30 30 31 31 31 3 3 3 34 34 34 35 35 35 4 4 4 36 36 36 37 37 37 9 9 9 12 12 12 38 38 38 7 7 7 41 41 41 42 42 42 8 8 8 46 46 46 47 47 47 16 16 16 51 51 51 52 52 52 2 2 2 9 9 9 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 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 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 21 21 21 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 5 5 5 5 5 5 5 5 5 13 13 13 13 13 13 13 13 13 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 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 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 14 14 14 14 14 14 14 14 14 22 22 22 22 22 22 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 23 23 23 23 23 23 23 23 23 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 24 24 24 24 24 24 18 20 53 5 13 26 5 13 26 5 13 26 9 11 17 9 11 17 9 11 17 14 34 35 14 34 35 14 34 35 7 10 27 7 10 27 7 10 27 15 36 37 15 36 37 15 36 37 8 16 19 8 16 19 8 16 19 11 30 31 11 30 31 11 30 31 14 22 29 14 22 29 14 22 29 10 32 33 10 32 33 10 32 33 43 44 45 43 44 45 43 44 45 15 18 28 15 18 28 15 18 28 20 41 42 20 41 42 20 41 42 48 49 50 48 49 50 48 49 50 13 39 40 13 39 40 13 39 40 21 46 47 21 46 47 21 46 47 12 23 38 12 23 38 12 23 38 2 24 2 24 2 24 6 32 33 6 32 33 6 32 33 9 23 38 9 23 38 9 23 38 8 39 40 8 39 40 8 39 40 54 55 56 54 55 56 54 55 56 21 51 52 21 51 52 21 51 52 1 20 53 1 20 53 1 20 53 1 18 53 1 18 53 1 18 53 57 58 59 57 58 59 62.4922 -62.5455 179.9449 62.5499 -175.8249 -55.808 -176.9422 -55.317 64.6999 -55.2136 66.4116 -173.5716 173.9622 -65.225 56.8401 44.5238 165.3367 -72.5982 -68.7266 52.0862 174.1514 -158.5255 -38.8707 79.8747 -34.5291 85.1257 -156.1289 79.5447 -160.8005 -42.0551 179.4627 -54.7777 62.6781 57.51 -176.7304 -59.2746 -61.8316 63.928 -178.6162 -175.4887 62.841 -53.2067 -55.7059 -177.3762 66.5761 63.9079 -57.7624 -173.8101 -56.8135 -177.0729 63.7337 177.8275 57.5681 -61.6253 60.2227 -60.0367 -179.2301 52.3497 -70.2069 174.2439 177.3846 54.8281 -60.7212 -65.181 172.2624 56.7132 -37.1271 -159.715 79.6919 -152.1885 85.2237 -35.3694 82.7878 -39.8 -160.3931 58.7622 -62.7627 -179.4666 170.0581 48.5333 -68.1707 -65.2649 173.2102 56.5063 67.7856 -172.1095 -51.8124 -44.0743 76.0307 -163.6723 -171.8449 -51.74 68.5571 55.1621 -68.7653 172.9183 177.0422 53.1148 -65.2016 -66.5842 169.4884 51.172 65.9247 -57.0211 -171.7818 -54.9825 -177.9283 67.3111 -172.5798 64.4744 -50.2863 -56.0369 63.4535 -176.1751 64.931 -175.5787 -55.2073 -177.7265 -58.2361 62.1353 -54.6792 -177.1755 67.4944 70.8177 -51.6785 -167.0087 -172.2939 65.2098 -50.1203 -52.3185 70.2575 -174.029 -177.0521 -54.4762 61.2374 65.9569 -171.4672 -55.7536 16.7656 139.8088 -100.5875 139.6838 -97.273 22.3307 -99.8219 23.2213 142.825 105.2222 -75.5398 -12.7587 166.4793 -133.8167 45.4213 -54.4403 67.3563 -176.4889 68.3587 -169.8448 -53.6899 -176.4305 -54.634 61.5209 10.8792 -111.5897 127.8838 -109.3946 128.1366 7.61 132.262 9.7931 -110.7334 54.7504 177.2872 -67.1944 176.4219 -61.0413 54.4771 -67.6758 54.8611 170.3795 -61.7977 59.0459 178.0211 57.8499 178.6935 -62.3313 178.6393 -60.5171 58.4581 54.5214 175.8753 -67.6887 177.6633 -60.9828 55.4531 -67.7201 53.6338 170.0698 -74.2441 49.7536 174.4653 162.7539 -73.2484 51.4633 47.7064 171.7041 -63.5842 73.9439 -50.1457 -174.797 -47.7636 -171.8532 63.4954 -163.3665 72.5439 -52.1074 105.2046 -134.4381 -13.7191 -74.0498 46.3075 167.0265 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 23436 NPrTT= 116052 LenC2= 20877 LenP2D= 65306. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 6.35D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 360 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00116 0.00207 0.00228 0.00295 0.00399 0.00447 0.00460 0.00481 0.00497 0.00533 0.00560 0.00637 0.00805 0.00903 0.01272 0.01324 0.01728 0.02017 0.02212 0.02350 0.02634 0.02770 0.03025 0.03418 0.03504 0.03548 0.03688 0.03865 0.03995 0.04078 0.04192 0.04254 0.04338 0.04398 0.04494 0.04568 0.04604 0.04670 0.04723 0.04733 0.04809 0.04820 0.04843 0.04988 0.05037 0.05139 0.05178 0.05211 0.05294 0.05300 0.05369 0.05479 0.05489 0.05509 0.05514 0.05554 0.05586 0.05636 0.05835 0.05950 0.06179 0.06405 0.06979 0.07021 0.07076 0.07294 0.07342 0.07406 0.07650 0.07960 0.08030 0.08117 0.08255 0.08263 0.08371 0.08447 0.08467 0.08637 0.08742 0.09431 0.10646 0.10882 0.11284 0.12034 0.12867 0.13313 0.13807 0.14313 0.14995 0.15312 0.15541 0.15779 0.15865 0.15987 0.16000 0.16000 0.16000 0.16015 0.16027 0.16042 0.16065 0.16149 0.16279 0.16497 0.17400 0.17686 0.18155 0.18817 0.19170 0.20399 0.21339 0.23863 0.24592 0.24966 0.25357 0.25501 0.26161 0.26520 0.26858 0.27232 0.27367 0.27581 0.27823 0.27916 0.28280 0.28427 0.28579 0.28603 0.28667 0.28949 0.29055 0.29296 0.29645 0.29858 0.31078 0.31494 0.31711 0.31776 0.31796 0.31836 0.31997 0.32195 0.32353 0.32777 0.32822 0.32848 0.32889 0.32894 0.32903 0.32908 0.32947 0.32951 0.32981 0.32987 0.33077 0.33176 0.33284 0.33482 0.33705 0.33747 0.33891 0.33995 0.34060 0.34081 0.34110 0.34168 0.34247 0.34279 0.34362 0.34419 0.35138 0.39378 0.51954 0.88208 RFO step: Lambda=-1.63118505D-08. 1 2 0.00041172 0.00000009 0.00000006 0.00000002 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 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 A130 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 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 2.80284 1.87268 2.38681 2.91727 2.95522 2.92370 2.10930 2.96195 2.92575 2.09846 2.98128 2.94027 2.10438 2.99578 2.92448 2.93313 2.97610 2.95427 2.93922 2.93148 2.94146 2.10769 2.96482 2.88816 2.09996 2.93669 2.09154 2.09143 2.10007 2.09513 2.96915 2.09210 2.08870 2.92089 2.09197 2.09771 2.91684 2.09036 2.09476 2.09322 2.91929 2.08986 2.10169 2.08385 2.08879 2.08450 2.91683 2.09162 2.09211 2.08471 2.08936 2.09223 2.91920 2.08997 2.09417 2.08677 2.88165 2.09330 2.09108 2.08959 2.09408 2.08892 2.08118 1.89446 1.98468 2.08954 1.85239 1.81387 1.84464 1.86226 1.89687 1.94298 1.89573 1.94007 1.90590 1.88152 1.96070 1.94564 1.83819 1.98809 1.86879 1.85057 1.72438 1.88263 1.97550 2.02077 1.92329 1.92993 1.90439 1.95692 1.94341 1.88378 1.91256 1.86133 1.95204 1.97372 1.85850 1.93251 1.86837 1.87217 1.82087 1.99789 1.85540 1.98844 1.91178 1.88408 1.97513 1.92101 1.91494 1.90595 1.88777 1.85490 1.94159 1.90505 1.94150 1.90307 1.90127 1.86962 1.82404 1.93179 1.95905 1.93842 1.94303 1.86896 1.95900 1.91318 1.90203 1.91176 1.92135 1.85352 1.84366 1.95531 1.87507 1.97694 1.92140 1.88894 1.96065 1.90803 1.91313 1.91855 1.90383 1.85676 2.00276 1.92186 1.88010 1.91834 1.89956 1.83296 1.95557 1.92799 1.95149 1.86415 1.88382 1.87682 1.98332 1.92625 1.90162 1.88778 1.89729 1.86366 1.97415 1.93975 1.92201 1.87809 1.87454 1.87110 1.94494 1.92176 1.92590 1.90048 1.90039 1.86852 1.94611 1.94258 1.78874 1.93462 1.92134 1.92568 2.12973 2.11115 2.04231 1.93955 1.94404 1.93723 1.88421 1.87962 1.87640 1.90833 1.94006 1.92863 1.86209 1.90006 1.92307 1.02369 -1.14651 3.07846 1.02152 -3.11922 -1.05021 -3.10434 -0.96189 1.10712 -0.99882 1.14363 -3.07055 3.12440 -1.05010 1.09091 0.82364 2.93233 -1.20985 -1.13389 0.97480 3.11580 -2.84919 -0.76111 1.32599 -0.61132 1.47676 -2.71932 1.33342 -2.86168 -0.77458 3.10280 -0.92474 1.07451 0.95859 -3.06895 -1.06970 -1.11506 1.14058 3.13983 -3.04587 1.10875 -0.91293 -0.92844 -3.05701 1.20450 1.15980 -0.96877 -2.99045 -0.96612 -3.05204 1.14720 3.08367 0.99774 -1.08620 1.04369 -1.04224 -3.12618 0.92332 -1.21458 3.03338 -3.11877 1.02652 -1.00870 -1.06824 3.07704 1.04182 -0.72553 -2.91040 1.29456 -2.72928 1.36905 -0.70918 1.34761 -0.83725 -2.91548 0.97681 -1.12395 3.09989 2.88836 0.78760 -1.27174 -1.19189 2.99053 0.93119 1.12795 -3.07907 -0.98960 -0.78434 1.29182 -2.90189 -3.04072 -0.96456 1.12492 0.96215 -1.23391 2.99752 3.09282 0.89676 -1.15500 -1.16987 2.91726 0.86550 1.15713 -1.01802 -3.00775 -0.94082 -3.11597 1.17748 -2.99462 1.11342 -0.87631 -0.91893 1.19593 -3.01644 1.18961 -2.97873 -0.90790 -3.05886 -0.94401 1.12681 -0.96448 -3.09918 1.15507 1.25400 -0.88070 -2.90964 -2.99387 1.15462 -0.87432 -0.93021 1.19375 -3.04841 -3.13669 -1.01272 1.02830 1.11353 -3.04570 -1.00467 0.37131 2.53145 -1.67941 2.56216 -1.56089 0.51143 -1.60896 0.55118 2.62350 1.55484 -1.58636 -0.53889 2.60309 -2.66632 0.47566 -0.95798 1.14395 -3.10433 1.18828 -2.99298 -0.95807 -3.08335 -0.98143 1.05348 0.14089 -2.00554 2.16018 -1.94272 2.19403 0.07657 2.25952 0.11309 -2.00438 0.94062 3.06935 -1.18423 3.07001 -1.08446 0.94515 -1.18130 0.94742 2.97703 -1.09136 1.01031 3.10053 0.99209 3.09377 -1.09921 3.12771 -1.05379 1.03642 0.98058 3.09137 -1.13292 -3.12561 -1.01481 1.04408 -1.12706 0.98374 3.04263 -1.25694 0.91773 3.05318 2.88102 -1.22750 0.90795 0.86367 3.03834 -1.10939 1.25331 -0.92336 -3.05628 -0.86989 -3.04655 1.10371 -2.90155 1.20497 -0.92796 1.89903 -2.33290 -0.19202 -1.24295 0.80831 2.94919 0.00002 0.00000 0.00001 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3.12727 -1.05428 1.03596 0.98051 3.09137 -1.13297 -3.12568 -1.01482 1.04402 -1.12718 0.98368 3.04252 -1.25682 0.91789 3.05334 2.88115 -1.22732 0.90813 0.86381 3.03852 -1.10921 1.25326 -0.92346 -3.05640 -0.86996 -3.04668 1.10357 -2.90162 1.20484 -0.92809 1.89914 -2.33280 -0.19195 -1.24291 0.80833 2.94918 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000004 0.002198 0.000412 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.903519e-08 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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 22 23 23 23 24 24 24 21 60 22 4 6 12 25 5 13 26 7 10 27 9 11 17 8 16 19 15 18 28 14 22 29 11 30 31 32 33 14 34 35 15 36 37 23 38 39 40 20 41 42 43 44 45 21 46 47 48 49 50 21 51 52 53 24 54 55 56 57 58 59 1.4832 0.991 1.263 1.5438 1.5638 1.5472 1.1162 1.5674 1.5482 1.1105 1.5776 1.5559 1.1136 1.5853 1.5476 1.5521 1.5749 1.5633 1.5554 1.5513 1.5566 1.1153 1.5689 1.5283 1.1112 1.554 1.1068 1.1067 1.1113 1.1087 1.5712 1.1071 1.1053 1.5457 1.107 1.1101 1.5435 1.1062 1.1085 1.1077 1.5448 1.1059 1.1122 1.1027 1.1053 1.1031 1.5435 1.1068 1.1071 1.1032 1.1056 1.1072 1.5448 1.106 1.1082 1.1043 1.5249 1.1077 1.1066 1.1058 1.1081 1.1054 1.1013 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A130 21 4 4 4 6 6 12 3 3 3 5 5 13 4 4 4 7 7 10 3 3 3 9 9 11 5 5 5 8 8 16 7 7 7 15 15 18 6 6 6 14 14 22 5 5 5 11 11 30 6 6 6 10 10 32 3 3 3 14 14 34 4 4 4 15 15 36 9 9 9 12 12 23 8 8 8 13 13 39 7 7 7 20 20 41 6 6 6 43 43 44 8 8 8 21 21 46 7 7 7 48 48 49 16 16 16 21 21 51 1 1 1 18 18 20 2 2 9 14 14 14 54 54 55 22 22 22 57 57 58 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 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 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 60 6 12 25 12 25 25 5 13 26 13 26 26 7 10 27 10 27 27 9 11 17 11 17 17 8 16 19 16 19 19 15 18 28 18 28 28 14 22 29 22 29 29 11 30 31 30 31 31 10 32 33 32 33 33 14 34 35 34 35 35 15 36 37 36 37 37 12 23 38 23 38 38 13 39 40 39 40 40 20 41 42 41 42 42 43 44 45 44 45 45 21 46 47 46 47 47 48 49 50 49 50 50 21 51 52 51 52 52 18 20 53 20 53 53 9 24 24 54 55 56 55 56 56 57 58 59 58 59 59 108.5446 113.7139 119.7219 106.1341 103.9271 105.6902 106.6995 108.6828 111.3247 108.6176 111.1578 109.2 107.8032 112.3396 111.4769 105.3204 113.9094 107.074 106.03 98.7995 107.8666 113.1881 115.7818 110.1964 110.5771 109.1137 112.1233 111.3492 107.9329 109.5817 106.6465 111.8435 113.0861 106.4842 110.7249 107.0499 107.2674 104.3282 114.4708 106.3065 113.9294 109.5367 107.95 113.1667 110.0657 109.7177 109.203 108.1611 106.2779 111.2449 109.1514 111.24 109.038 108.935 107.1214 104.5096 110.6831 112.2455 111.0635 111.3274 107.0833 112.2423 109.6172 108.9785 109.5358 110.0853 106.1986 105.6342 112.0312 107.4335 113.2705 110.0883 108.2286 112.3368 109.3218 109.6142 109.9249 109.0813 106.3846 114.7495 110.1145 107.722 109.9127 108.8369 105.0207 112.0457 110.4659 111.8121 106.808 107.9351 107.5341 113.6357 110.3659 108.9549 108.1616 108.7068 106.7796 113.1106 111.1394 110.1229 107.6067 107.4032 107.2063 111.4369 110.1088 110.3461 108.8894 108.8844 107.0583 111.504 111.3019 102.4872 110.8458 110.0845 110.3335 122.0243 120.9599 117.0158 111.1279 111.3853 110.9953 107.9574 107.6943 107.5096 109.3394 111.157 110.5025 106.6898 108.8654 110.1835 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 60 60 60 6 6 6 12 12 12 25 25 25 4 4 4 12 12 12 25 25 25 4 4 4 6 6 6 25 25 25 3 3 3 13 13 13 26 26 26 3 3 3 5 5 5 26 26 26 4 4 4 10 10 10 27 27 27 4 4 4 7 7 7 27 27 27 3 3 3 11 11 11 17 17 17 3 3 3 9 9 9 17 17 17 3 3 3 9 9 9 11 11 11 5 5 5 16 16 16 19 19 19 5 5 5 8 8 8 19 19 19 5 5 5 8 8 8 16 16 16 7 7 7 18 18 18 28 28 28 7 7 7 15 15 15 28 28 28 6 6 6 22 22 22 29 29 29 6 6 14 14 29 29 5 5 5 30 30 30 31 31 31 3 3 3 34 34 34 35 35 35 4 4 4 36 36 36 37 37 37 9 9 9 12 12 12 38 38 38 7 7 7 41 41 41 42 42 42 8 8 8 46 46 46 47 47 47 16 16 16 51 51 51 52 52 52 2 2 2 9 9 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 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 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 22 22 22 22 22 21 21 21 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 5 5 5 5 5 5 5 5 5 13 13 13 13 13 13 13 13 13 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 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 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 14 14 14 14 14 14 14 14 14 22 22 22 22 22 22 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 23 23 23 23 23 23 23 23 23 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 24 24 24 24 24 18 20 53 5 13 26 5 13 26 5 13 26 9 11 17 9 11 17 9 11 17 14 34 35 14 34 35 14 34 35 7 10 27 7 10 27 7 10 27 15 36 37 15 36 37 15 36 37 8 16 19 8 16 19 8 16 19 11 30 31 11 30 31 11 30 31 14 22 29 14 22 29 14 22 29 10 32 33 10 32 33 10 32 33 43 44 45 43 44 45 43 44 45 15 18 28 15 18 28 15 18 28 20 41 42 20 41 42 20 41 42 48 49 50 48 49 50 48 49 50 13 39 40 13 39 40 13 39 40 21 46 47 21 46 47 21 46 47 12 23 38 12 23 38 12 23 38 2 24 2 24 2 24 6 32 33 6 32 33 6 32 33 9 23 38 9 23 38 9 23 38 8 39 40 8 39 40 8 39 40 54 55 56 54 55 56 54 55 56 21 51 52 21 51 52 21 51 52 1 20 53 1 20 53 1 20 53 1 18 53 1 18 53 1 18 53 57 58 59 57 58 58.6533 -65.69 176.3825 58.5286 -178.7181 -60.1727 -177.8654 -55.1121 63.4333 -57.2284 65.525 -175.9297 179.015 -60.1661 62.5046 47.1914 168.0103 -69.3191 -64.9673 55.8516 178.5223 -163.2464 -43.6081 75.9738 -35.0259 84.6123 -155.8058 76.3995 -163.9623 -44.3804 177.7774 -52.9837 61.5648 54.9234 -175.8377 -61.2892 -63.8885 65.3504 179.899 -174.5153 63.5264 -52.3072 -53.1955 -175.1537 69.0127 66.4517 -55.5065 -171.3401 -55.3544 -174.8692 65.7298 176.681 57.1662 -62.2349 59.7989 -59.7159 -179.1169 52.9021 -69.5904 173.8 -178.6921 58.8154 -57.7942 -61.2059 176.3016 59.6919 -41.5701 -166.7534 74.1729 -156.3762 78.4405 -40.6332 77.2125 -47.9708 -167.0445 55.9669 -64.3978 177.6107 165.4907 45.1261 -72.8654 -68.2905 171.3449 53.3534 64.6269 -176.418 -56.6999 -44.9394 74.0158 -166.2662 -174.2203 -55.2651 64.4529 55.127 -70.6976 171.7451 177.2053 51.3807 -66.1766 -67.0286 167.1468 49.5896 66.2988 -58.328 -172.3313 -53.9053 -178.5321 67.4647 -171.5791 63.7941 -50.2091 -52.6506 68.5216 -172.8291 68.1595 -170.6684 -52.0191 -175.2597 -54.0876 64.5617 -55.2605 -177.5697 66.1807 71.8489 -50.4603 -166.7099 -171.536 66.1548 -50.0948 -53.2971 68.3969 -174.6609 -179.7188 -58.0248 58.9174 63.8004 -174.5055 -57.5634 21.2746 145.0412 -96.2232 146.8009 -89.4325 29.3031 -92.1865 31.58 150.3157 89.0858 -90.8919 -30.8763 149.146 -152.7691 27.2531 -54.8879 65.5436 -177.8648 68.0834 -171.4851 -54.8935 -176.6631 -56.2315 60.36 8.0723 -114.9091 123.769 -111.3097 125.7089 4.387 129.4608 6.4794 -114.8424 53.8937 175.8606 -67.8516 175.8984 -62.1348 54.153 -67.6835 54.2834 170.5712 -62.5306 57.8867 177.6471 56.8425 177.2598 -62.9799 179.2048 -60.3779 59.3825 56.1829 177.1226 -64.9118 -179.0841 -58.1444 59.8213 -64.5758 56.364 174.3296 -72.0172 52.5821 174.9346 165.0701 -70.3306 52.0219 49.4849 174.0842 -63.5632 71.8092 -52.9047 -175.1121 -49.8408 -174.5547 63.2379 -166.2467 69.0394 -53.168 108.8063 -133.6651 -11.0018 -71.2158 46.3128 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 296.2341999999998 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0.12649 0.06246 0.28283 0.11678 0.07693 -0.03579 -0.16627 0.07572 -0.44711 0.34830 -0.11550 0.15838 0.30511 -0.04832 -0.32543 0.02971 -0.26944 0.10984 0.38516 -0.11225 -0.08670 -0.26213 0.15553 -0.20171 0.12187 0.01802 -0.04221 -0.05573 -0.12346 0.17954 -0.17843 -0.16467 -0.09860 0.26625 -0.11075 0.06432 0.45170 0.22389 0.05286 -0.09263 0.16375 0.18641 -0.11785 0.36047 -0.11570 0.08153 0.36224 0.14688 0.06741 0.10087 0.02725 -0.10392 -0.05107 0.15576 -0.15009 -0.19240 0.11803 0.14703 -0.12100 0.01218 0.02999 0.26622 0.02421 -0.10189 -0.01975 0.00105 -0.12466 -0.02716 -0.23470 0.19496 -0.01174 -0.04895 0.13393 -0.14624 0.03953 -0.02468 -0.23873 0.40165 0.17216 -0.04198 -0.29140 -0.22033 -0.04792 0.02002 0.03648 0.38354 -0.11094 0.14360 0.11046 -0.04862 0.03966 0.20159 -0.17746 0.40848 0.13605 -0.03145 -0.06016 -0.20219 0.10147 -0.10853 -0.05447 -0.10203 -0.00711 0.03675 -0.05898 0.10467 0.09243 0.23567 -0.05323 0.02874 -0.06807 0.05282 -0.09680 -0.02533 -1.03672 0.15431 -0.10481 0.05616 -0.20102 -0.19116 0.23705 0.09373 0.45473 0.61760 0.27856 -0.23448 -1.57426 0.04744 0.04767 -0.17490 -0.30700 -0.08110 -0.01072 0.25219 -0.35490 -0.51897 0.25925 -0.61575 -0.39624 0.07060 0.12002 -0.36831 0.35043 0.40816 0.28024 0.55778 0.08030 -0.29502 0.18775 -0.35993 -0.05270 0.48647 -0.04129 0.08267 -0.34139 -0.14688 -0.06669 -0.37226 -0.41513 -0.12569 -0.16847 -0.06373 -0.26076 -0.07795 -0.06903 0.14458 0.17432 -0.38028 0.15883 -0.15672 0.22823 0.13890 -0.04468 0.11741 0.12703 -0.01833 0.11739 0.10022 0.18499 -0.03725 -0.06950 0.10517 0.00389 -0.00324 0.00173 -0.00316 -0.00432 -0.01340 -0.00219 -0.01142 0.01523 0.00972 -0.02498 -0.00085 0.01220 0.02646 0.01615 0.01541 0.02275 0.00139 -0.01297 -0.00017 -0.00724 -0.00495 -0.04125 -0.00035 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 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 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 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 -0.5648 0.9127 -0.3277 1.1223 -188.2102 -145.0158 -147.7272 3.1374 -17.1692 -0.8505 -27.8924 15.3019 12.5905 3.1374 -17.1692 -0.8505 10.4577 3.3329 5.7075 13.9063 15.0555 23.8622 5.6781 -0.7057 4.5338 -9.5677 -11193.9666 -1996.8958 -1154.1466 97.7506 -693.7906 68.5062 -17.8115 9.6249 -30.4732 -1805.7385 -1778.4377 -533.0661 -19.8103 8.9657 25.2722 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 0 296.2341999999998 AuxInfo=1/0/N:23,24,19,17,15,13,20,10,16,11,12,18,14,22,8,21,4,5,3,9,7,6,2,1/CRV:14.3,23.1/rA:60OO1CCCCCCCCCCCCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5;s7;s6;s5;s6s10;s3;s4;s9s12;s8s13;s7;s6;s8;s7;s16;s1s18s20;s2s9;s14;s22;s3;s4;s5;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s19;s19;s19;s20;s20;s21;s23;s23;s23;s24;s24;s24;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5044983 0.1272653 0.1190796 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= 298 298 298 298 298 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 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= 23436 NPrTT= 116052 LenC2= 20774 LenP2D= 64781. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 6.31D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 299 300 300 300 300 MxSgAt= 60 MxSgA2= 60. 1 Closed 1 0 1 -1008.39559454442 -1008.62245848262 -0.226863938204 -1008.93891058924 -0.316452106620 -1008.94411393466 -0.005203345415 -1009.00808828989 -0.063974355229 -1009.01026551809 -0.002177228199 -1009.01035439394 -0.000088875851 -1009.01037490474 -0.000020510803 -1009.01073478861 -0.000359883872 -1009.01077257665 -0.000037788040 -1009.01077031470 0.000002261952 -1009.01077290952 -0.000002594816 -1009.01077299041 -0.000000080891 -1009.01077299126 -0.000000000851 -1009.01077299155 -0.000000000296 -1009.01077299154 0.000000000015 -1009.01077299 16 1.004554511310e+03 -7.043957661043e+03 2.681420849702e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 314446 IEndB= 314446 NGot= 939524096 MDV= 939323947 LenX= 939323947 LenY= 939226162 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. -2.22211089e-01 3.59087644e-01 -1.28938880e-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 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 1 1 1 1 -0.028252974 0.000059669 -0.000798801 0.052318205 -0.028261020 0.046696459 0.001081969 0.002107840 0.005125958 0.001109433 -0.002159596 -0.006888865 -0.001637256 -0.000179516 0.000813306 -0.001891724 0.004177964 -0.012839707 -0.007170370 0.004026974 0.003840629 -0.003115100 -0.001294054 0.001811303 -0.000251585 -0.011548778 -0.001081059 -0.002480534 0.007105842 -0.000916781 0.001377303 0.003590944 0.001370306 -0.002224836 -0.002665449 0.002420785 0.001699746 -0.003547214 0.002852330 0.004799232 -0.002286390 0.006203367 -0.005215111 -0.005389546 0.006553468 0.001585041 0.003322177 0.002341624 -0.002539796 -0.006718194 0.005778895 0.003757083 -0.005344953 -0.007485793 0.005337966 -0.002249486 0.000380660 0.003016208 0.006091865 -0.010131317 0.005845999 -0.002315272 -0.015897495 -0.041743088 0.024765647 -0.043408759 0.006001035 -0.003044869 0.000355851 0.003513131 0.016457108 0.002899397 0.001418426 0.002859125 0.003925881 -0.000485507 -0.003276199 -0.006652271 0.003532914 -0.000632677 0.004130822 0.002277079 0.000372089 -0.000371024 -0.001581671 0.001236740 0.002475830 0.000623186 -0.000109406 -0.001633817 0.001642162 0.000192960 -0.000463770 -0.000301735 -0.002612345 -0.002763373 -0.003977486 0.001637818 0.001372786 -0.001183284 0.000610765 0.003701981 0.000210354 -0.002915264 -0.002261184 0.000130097 -0.000376314 0.000679389 0.001124434 0.000929823 -0.001910742 -0.003367278 0.002338862 -0.007146372 -0.001738585 -0.000692078 -0.000874257 0.001204802 -0.000534637 0.000265940 -0.001930614 -0.000329661 0.000928470 -0.001858487 -0.000794019 0.002585593 0.002917641 -0.002999078 0.001744463 0.003157109 0.006715617 0.000020625 -0.001321024 0.001969962 0.002913506 -0.000638392 0.001042982 -0.000474433 -0.000543780 0.001217488 -0.000085807 0.001467755 -0.001967221 0.004151872 0.001272414 0.006056894 0.001389096 -0.007850314 -0.000089041 0.001880204 -0.000363642 -0.001873612 -0.000537778 0.001153742 -0.000581489 -0.000515680 0.006752595 0.000806342 0.005154226 -0.005960906 0.001505420 -0.005527024 0.005808001 0.002698705 -0.002441523 0.000803699 -0.006280768 0.001128250 -0.000311881 -0.001850558 -0.007057228 -0.000935385 -0.000049765 -0.002270847 0.002757387 -0.000741482 0.002296159 0.001176196 0.001812328 0.012246272 0.052318205 0.008671399 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1009.02576556910 -1009.02577403081 -0.000008461702 -1009.02577404125 -0.000000010447 -1009.02577406565 -0.000000024393 -1009.02577408181 -0.000000016164 -1009.02577408396 -0.000000002151 -1009.02577408399 -0.000000000027 -1009.02577408403 -0.000000000044 -1009.02577408 8 1.003616414936e+03 -6.984986136626e+03 2.652549299933e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 314446 IEndB= 314446 NGot= 939524096 MDV= 939323947 LenX= 939323947 LenY= 939226162 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.750382 -18.748665 -9.984190 -9.943037 -9.916145 -9.911744 -9.904041 -9.902239 -9.899440 -9.898018 -9.897628 -9.896779 -9.896087 -9.896063 -9.893230 -9.892523 -9.891316 -9.890540 -9.889713 -9.889333 -9.885686 -9.882688 -9.881855 -9.878351 -0.944895 -0.915743 -0.790673 -0.769946 -0.725924 -0.715580 -0.694006 -0.689798 -0.675216 -0.666371 -0.646466 -0.625824 -0.618355 -0.609852 -0.593500 -0.568735 -0.545086 -0.537049 -0.520733 -0.513046 -0.504605 -0.477504 -0.459463 -0.457637 -0.440228 -0.429273 -0.421465 -0.417387 -0.412817 -0.408106 -0.398686 -0.395207 -0.391357 -0.385034 -0.376909 -0.375252 -0.373743 -0.368974 -0.357550 -0.356045 -0.349338 -0.343792 -0.340601 -0.334906 -0.334425 -0.331252 -0.324876 -0.323192 -0.318956 -0.313585 -0.307968 -0.304224 -0.302191 -0.298870 -0.294992 -0.290313 -0.281692 -0.278644 -0.276527 -0.267815 -0.265666 -0.262474 -0.258655 -0.249871 -0.242156 -0.235435 -0.209328 -0.194348 -0.062643 0.034283 0.058415 0.065416 0.072146 0.075228 0.081612 0.090703 0.091406 0.095754 0.098454 0.105315 0.107974 0.111605 0.117362 0.119474 0.120520 0.124627 0.127606 0.128520 0.133152 0.135615 0.136748 0.141320 0.145175 0.146859 0.149211 0.154191 0.158240 0.160367 0.166904 0.169790 0.174133 0.176214 0.177608 0.182401 0.183733 0.187728 0.189084 0.193788 0.194613 0.199524 0.202249 0.203267 0.205708 0.216068 0.217223 0.218891 0.223884 0.228731 0.232356 0.234645 0.237256 0.243033 0.248498 0.250770 0.254650 0.260657 0.262800 0.268097 0.278247 0.280292 0.286314 0.288723 0.289272 0.300892 0.302420 0.316175 0.320455 0.323228 0.328054 0.334989 0.345479 0.349158 0.351050 0.357802 0.362205 0.370007 0.372607 0.379609 0.381241 0.390678 0.396917 0.401270 0.407056 0.411311 0.417690 0.425727 0.427864 0.434227 0.442385 0.453882 0.458386 0.461875 0.467169 0.470600 0.479244 0.483151 0.489201 0.498516 0.505165 0.513567 0.515715 0.521638 0.527508 0.538378 0.545073 0.552087 0.568178 0.570101 0.575672 0.581226 0.589028 0.595113 0.599384 0.615332 0.630443 0.645559 0.658228 0.668759 0.669225 0.689126 0.718367 0.746998 0.766109 0.790150 0.804519 0.809117 0.816481 0.829100 0.836927 0.844023 0.860797 0.870713 0.881581 0.892489 0.902143 0.908933 0.939093 0.942432 0.948617 0.954973 0.966453 0.976057 0.982423 0.994480 0.997888 1.007876 1.021988 1.032048 1.042096 1.048756 1.058257 1.073680 1.077458 1.080975 1.087471 1.090569 1.102761 1.109824 1.119472 1.126796 1.135079 1.138327 1.146696 1.148516 1.160924 1.175629 1.186374 1.192862 1.197485 1.201847 1.216530 1.224683 1.238052 1.245079 1.252666 1.270741 1.284255 1.309956 1.326059 1.337938 1.346787 1.358630 1.375485 1.414953 1.440361 1.454813 1.465948 1.493209 1.499222 1.591488 1.625440 1.688812 1.729374 1.754419 22.418677 22.483654 22.531494 22.567732 22.592133 22.601326 22.618203 22.629001 22.640430 22.648074 22.665019 22.680154 22.684265 22.688462 22.701421 22.705394 22.712696 22.720757 22.743601 22.757682 22.764306 22.779645 41.525334 41.560397 29.116846 29.118415 15.956170 15.960405 15.958681 15.959634 15.955369 15.958140 15.957708 15.954307 15.958601 15.956800 15.956385 15.956541 15.956716 15.956652 15.956736 15.957120 15.956177 15.956916 15.956721 15.955663 15.956733 15.955376 2.630665 2.503432 1.274977 1.318721 1.396750 1.336290 1.408788 1.477870 1.452445 1.406743 1.438724 1.437600 1.368021 1.407057 1.381877 1.362365 1.354800 1.394599 1.446191 1.349001 1.377025 1.140893 1.302645 1.450752 1.175914 1.005529 1.177903 1.049551 1.032535 1.109190 1.065886 1.081661 1.143626 1.188331 1.166131 1.247715 1.135407 1.169271 1.072253 1.203532 1.176194 1.076518 1.463830 1.169021 1.193695 1.189064 1.248157 1.226011 1.227287 1.278877 1.586847 1.255039 1.217156 1.369438 1.212694 1.499931 1.269756 1.331177 1.445497 1.416387 1.447532 1.386049 1.406761 1.470236 1.511495 1.509813 2.197541 2.294726 2.035927 1.396741 1.041685 1.100903 1.075308 1.185604 1.111734 1.102027 1.091066 1.342305 1.078685 1.187498 1.076945 1.246810 1.204948 1.105436 1.116822 1.235080 1.284037 1.220685 1.101012 1.307108 1.099084 1.152917 1.225647 1.156888 1.279025 1.088672 1.215176 1.194400 1.308748 1.348658 1.282983 1.309971 1.330282 1.267272 1.284134 1.253904 1.135937 1.276689 1.225931 1.317761 1.418564 1.348325 1.388920 1.477740 1.230690 1.390777 1.339408 1.431528 1.475966 1.505606 1.373177 1.386777 1.557599 1.437411 1.506152 1.731522 1.437598 1.553667 1.590689 1.534521 1.526061 1.531977 1.314973 1.664455 1.699457 1.827001 1.628500 1.698020 1.574209 1.787877 1.855965 1.832263 1.829266 1.849771 1.719664 2.165029 2.030094 2.157523 2.031841 2.304079 2.030344 2.065912 2.167721 2.518480 2.353362 2.388679 2.124375 2.319730 1.921500 2.014999 2.274668 2.199396 2.022126 2.171511 2.316747 2.224561 2.227998 2.303044 2.174573 2.149499 2.230827 2.225479 2.209653 2.196325 2.082386 2.058921 2.097547 2.106097 1.930541 1.920921 2.015224 2.081991 1.944720 2.087149 2.043221 2.179449 2.160879 2.342938 2.100219 2.027004 2.206120 2.099992 1.927118 2.132715 2.352510 2.313463 2.605177 2.558337 2.451309 2.398958 2.603335 2.632935 2.776331 2.832066 2.890252 2.614253 2.916901 2.843668 2.904460 3.020052 2.864011 2.959665 2.864482 2.920351 2.854003 2.846432 2.949748 2.776498 2.938468 2.985624 2.951092 2.750560 2.880009 2.697073 2.708739 2.755335 2.853008 2.689056 2.812963 2.777978 2.902001 2.865293 2.847743 2.800476 2.820025 2.831410 2.798337 2.776296 2.744666 2.672397 2.892921 2.787375 2.745030 2.680318 2.799697 2.784215 2.842692 2.791774 2.964480 2.865543 2.878139 2.877626 2.834700 3.001288 3.178611 2.964418 2.966898 3.053978 3.204668 3.246894 3.334085 3.372604 5.036608 4.830956 57.421775 57.419348 57.414062 57.411146 57.409437 57.412455 57.410662 57.388537 57.399811 57.406650 57.386230 57.400451 57.379459 57.398837 57.397960 57.396619 57.384141 57.375403 57.399894 57.396008 57.399502 57.394776 105.848758 105.843145 1.003616414936D+03 PT11585.700S 2018-02-22T23:25:09.000+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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|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 1.13229 0.85951 0.94339 0.89382 1.07791 1.34677 1.03993 0.36227 0.53359 0.23585 1.13245 0.85920 0.97389 0.84212 1.10639 1.29369 1.00601 0.27951 0.39518 0.28546 1.17433 0.81387 0.71681 0.62365 0.87723 0.85194 0.88802 0.05548 0.03343 0.12438 1.17428 0.81388 0.71634 0.60884 0.87093 0.86472 0.89353 0.03980 0.03603 0.07870 1.17431 0.81393 0.71578 0.61224 0.86275 0.86379 0.89202 -0.00048 0.05568 0.14936 1.17437 0.81382 0.72113 0.52176 0.83929 0.87552 0.85936 -0.04729 0.00513 -0.18165 1.17435 0.81388 0.71671 0.54065 0.86014 0.86071 0.85762 -0.05334 -0.07611 -0.11244 1.17432 0.81400 0.71674 0.60952 0.87835 0.86657 0.87272 0.08666 0.02714 0.04045 1.17430 0.81385 0.71935 0.64563 0.87091 0.87437 0.89473 0.05378 0.02650 0.20847 1.17424 0.81407 0.71577 0.67527 0.87096 0.88942 0.91303 0.10575 0.17625 0.21038 1.17428 0.81403 0.71945 0.66447 0.87376 0.89319 0.89923 0.11780 0.16549 0.22473 1.17426 0.81411 0.71848 0.67816 0.85868 0.89783 0.91780 0.07354 0.18797 0.30147 1.17425 0.81413 0.71918 0.66056 0.87605 0.89086 0.90714 0.09456 0.17985 0.22480 1.17431 0.81406 0.71830 0.58799 0.88871 0.83653 0.89214 0.06399 0.03364 0.04838 1.17426 0.81412 0.71839 0.66800 0.87482 0.88857 0.90616 0.10994 0.14817 0.19752 1.17427 0.81409 0.71813 0.67186 0.89770 0.89602 0.87580 0.21164 0.19105 0.10039 1.17417 0.81418 0.71979 0.74252 0.93280 0.92683 0.87866 0.24720 0.26606 0.15801 1.17425 0.81412 0.72097 0.63838 0.91422 0.88933 0.87555 0.22599 0.15768 0.11248 1.17420 0.81418 0.72233 0.72624 0.92409 0.92547 0.87905 0.26468 0.24483 0.16154 1.17425 0.81417 0.72217 0.63092 0.91268 0.88618 0.87899 0.18699 0.13640 0.11438 1.17443 0.81406 0.74111 0.57161 0.74008 0.89638 0.91217 0.04525 0.05144 0.15893 1.17459 0.81371 0.79454 0.33867 0.83455 0.91135 0.73294 0.09685 0.05365 0.10354 1.17423 0.81423 0.72841 0.69911 0.91969 0.91438 0.88670 0.24326 0.23509 0.18057 1.17417 0.81418 0.72651 0.71393 0.93935 0.88744 0.92768 0.22857 0.16480 0.23947 0.51425 0.25586 0.51655 0.25359 0.51620 0.25577 0.51631 0.30381 0.51135 0.25101 0.51728 0.25599 0.51713 0.27479 0.51621 0.27123 0.51900 0.28636 0.51850 0.24148 0.51840 0.26594 0.51688 0.26081 0.51704 0.26810 0.50919 0.22286 0.51517 0.28307 0.51685 0.26911 0.51639 0.26323 0.51635 0.28713 0.51456 0.23138 0.51626 0.25576 0.51802 0.24694 0.51576 0.27183 0.51186 0.26201 0.51769 0.25881 0.51672 0.26156 0.51627 0.26433 0.51126 0.26457 0.51499 0.28134 0.51683 0.26349 0.51627 0.27191 0.51535 0.25703 0.51548 0.26011 0.50686 0.24981 0.51136 0.24294 0.50752 0.24010 0.49740 0.17697 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 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 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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 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 H H H H -0.441618 -0.216004 -0.108121 -0.141154 -0.097621 0.390909 0.383089 -0.070104 -0.241239 -0.543352 -0.536259 -0.610936 -0.514349 -0.068108 -0.490075 -0.529268 -0.827719 -0.521369 -0.817767 -0.437496 -0.100095 0.149450 -0.777169 -0.806585 0.210604 0.231291 0.193473 0.167501 0.218637 0.226175 0.205466 0.197700 0.204068 0.239266 0.211098 0.219997 0.208253 0.271814 0.198313 0.211692 0.215291 0.188850 0.248843 0.225401 0.224733 0.212323 0.222954 0.225345 0.219626 0.211182 0.221703 0.200242 0.222498 0.206913 0.222103 0.222034 0.241004 0.250845 0.253151 0.322569 0.00000 -1.65229291e-01 1.45986154e-01 -2.80435480e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 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0.000009170 -0.000017732 0.000031975 -0.000010560 0.000001306 -0.000006661 0.000007509 -0.000001740 0.000001127 -0.000010187 -0.000001123 0.000008457 -0.000005392 0.000007421 -0.000020088 -0.000000281 0.000002335 0.000002361 -0.000002276 0.000005637 -0.000012736 0.000023330 0.000000014 -0.000010554 0.000004964 -0.000006601 0.000011532 0.000003468 -0.000014373 -0.000011741 0.000004673 -0.000017493 0.000012200 0.000000214 0.000008964 0.000008077 -0.000007496 -0.000006046 -0.000005747 0.000001407 0.000001464 0.000000181 0.000000396 0.000002168 -0.000012851 -0.000000767 -0.000010352 0.000014090 -0.000003431 0.000001834 0.000006224 0.000001290 0.000001827 0.000002644 0.000002377 0.000002380 0.000001072 0.000002454 0.000001110 0.000004963 -0.000009351 -0.000001420 0.000007366 0.000002429 -0.000005870 0.000002731 -0.000003903 -0.000000960 -0.000005277 -0.000000834 0.000000704 -0.000002068 -0.000011115 -0.000010652 -0.000001640 -0.000005020 -0.000000512 -0.000006751 -0.000003744 -0.000000148 -0.000004823 0.000002792 0.000003882 -0.000001383 0.000000704 0.000006233 -0.000004822 0.000000926 -0.000007843 0.000003880 0.000001151 -0.000004342 0.000004462 -0.000003291 -0.000005323 -0.000004855 -0.000000908 0.000003652 -0.000007158 0.000005114 0.000002678 -0.000010406 0.000001112 -0.000003174 -0.000000366 -0.000000519 0.000000945 -0.000002455 -0.000006344 -0.000003645 -0.000008322 0.000008797 0.000007673 -0.000005543 0.000007098 0.000008489 -0.000004115 0.000000360 0.000009428 -0.000003501 -0.000000901 0.000002866 0.000006759 0.000005663 0.000000213 0.000003091 0.000003075 -0.000003213 0.000004610 0.000007424 0.000000931 0.000009344 0.000001700 0.000003447 0.000011452 0.000004825 0.000003248 0.000011882 0.000000373 0.000005864 -0.000012459 296.2341999999998 AuxInfo=1/0/N:23,24,19,17,15,13,20,10,16,11,12,18,14,22,8,21,4,5,3,9,7,6,2,1/CRV:14.3,23.1/rA:60OO1CCCCCCCCCCCCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5;s7;s6;s5;s6s10;s3;s4;s9s12;s8s13;s7;s6;s8;s7;s16;s1s18s20;s2s9;s14;s22;s3;s4;s5;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s19;s19;s19;s20;s20;s21;s23;s23;s23;s24;s24;s24;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000257629 EM64L-G09RevD.01 22-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 174 C1[X(C22H36O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 296.2341999999998 0 1 AuxInfo=1/0/N:23,24,19,17,15,13,20,10,16,11,12,18,14,22,8,21,4,5,3,9,7,6,2,1/CRV:14.3,23.1/rA:60OO1CCCCCCCCCCCCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5;s7;s6;s5;s6s10;s3;s4;s9s12;s8s13;s7;s6;s8;s7;s16;s1s18s20;s2s9;s14;s22;s3;s4;s5;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s19;s19;s19;s20;s20;s21;s23;s23;s23;s24;s24;s24;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26582.inp" -scrdir="/scratch/" chk=000257629-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 000257629 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 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 1 1 1 1 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 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000257 0.000039 0.022059 0.006047 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.932035e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2319.7946826625 312 720 312 92 92 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 C22H36O2 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 0 296.2341999999998 AuxInfo=1/0/N:23,24,19,17,15,13,20,10,16,11,12,18,14,22,8,21,4,5,3,9,7,6,2,1/CRV:14.3,23.1/rA:60OO1CCCCCCCCCCCCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5;s7;s6;s5;s6s10;s3;s4;s9s12;s8s13;s7;s6;s8;s7;s16;s1s18s20;s2s9;s14;s22;s3;s4;s5;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s19;s19;s19;s20;s20;s21;s23;s23;s23;s24;s24;s24;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5044984 0.1272653 0.1190796 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= 23436 NPrTT= 116052 LenC2= 20774 LenP2D= 64781. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 6.31D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 299 300 300 300 300 MxSgAt= 60 MxSgA2= 60. 1 Closed 1 0 1 -1008.43128500045 -1008.64733907388 -0.216054073423 -1008.90527417308 -0.257935099201 -1007.73593491852 1.169339254552 -1008.88032378556 -1.144388867030 -1009.02577748694 -0.145453701381 -1009.02600929639 -0.000231809456 -1009.02630526493 -0.000295968536 -1009.02631253099 -0.000007266062 -1009.02573124768 0.000581283308 -1009.02577313238 -0.000041884696 -1009.02576921043 0.000003921951 -1009.02577344790 -0.000004237470 -1009.02577362232 -0.000000174424 -1009.02577362319 -0.000000000864 -1009.02577362346 -0.000000000272 -1009.02577362333 0.000000000131 -1009.02577362 17 1.003616350712e+03 -6.984986059719e+03 2.652549252721e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 314974 IEndB= 314974 NGot= 939524096 MDV= 939323419 LenX= 939323419 LenY= 939225634 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= 939523180 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= 2.02D-14 1.00D-09 XBig12= 2.41D+02 3.24D+00. AX will form 72 AO Fock derivatives at one time. 180 vectors produced by pass 1 Test12= 2.02D-14 1.00D-09 XBig12= 4.54D+01 1.83D+00. 180 vectors produced by pass 2 Test12= 2.02D-14 1.00D-09 XBig12= 6.83D-02 1.66D-02. 180 vectors produced by pass 3 Test12= 2.02D-14 1.00D-09 XBig12= 1.90D-05 2.24D-04. 103 vectors produced by pass 4 Test12= 2.02D-14 1.00D-09 XBig12= 9.41D-10 2.89D-06. 24 vectors produced by pass 5 Test12= 2.02D-14 1.00D-09 XBig12= 5.05D-14 2.39D-08. 4 vectors produced by pass 6 Test12= 2.02D-14 1.00D-09 XBig12= 1.25D-15 1.77D-09. 4 vectors produced by pass 7 Test12= 2.02D-14 1.00D-09 XBig12= 2.56D-15 3.09D-09. 4 vectors produced by pass 8 Test12= 2.02D-14 1.00D-09 XBig12= 3.70D-15 3.23D-09. 4 vectors produced by pass 9 Test12= 2.02D-14 1.00D-09 XBig12= 4.00D-15 3.78D-09. 4 vectors produced by pass 10 Test12= 2.02D-14 1.00D-09 XBig12= 4.03D-15 3.36D-09. 4 vectors produced by pass 11 Test12= 2.02D-14 1.00D-09 XBig12= 2.13D-15 2.30D-09. 4 vectors produced by pass 12 Test12= 2.02D-14 1.00D-09 XBig12= 2.07D-15 2.68D-09. 4 vectors produced by pass 13 Test12= 2.02D-14 1.00D-09 XBig12= 1.91D-15 2.76D-09. 4 vectors produced by pass 14 Test12= 2.02D-14 1.00D-09 XBig12= 1.76D-15 2.05D-09. 3 vectors produced by pass 15 Test12= 2.02D-14 1.00D-09 XBig12= 1.25D-15 2.32D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 889 with 183 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 229.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 272.573 1.438 217.201 0.974 1.897 199.099 396.622 0.240 357.298 -12.602 7.211 373.834 (Enter /mnt/data/applications/G09/g09/l716.exe) PT12799.500S 2018-02-23T00:18:50.000+01:00 -18.75038 -18.74867 -9.98419 -9.94304 -9.91614 -9.91174 -9.90404 -9.90224 -9.89944 -9.89802 -9.89763 -9.89678 -9.89609 -9.89606 -9.89323 -9.89252 -9.89132 -9.89054 -9.88971 -9.88934 -9.88569 -9.88269 -9.88185 -9.87835 -0.94490 -0.91575 -0.79067 -0.76995 -0.72592 -0.71558 -0.69401 -0.68980 -0.67522 -0.66637 -0.64647 -0.62582 -0.61835 -0.60985 -0.59350 -0.56873 -0.54509 -0.53705 -0.52073 -0.51305 -0.50461 -0.47750 -0.45946 -0.45764 -0.44023 -0.42927 -0.42146 -0.41739 -0.41282 -0.40811 -0.39869 -0.39521 -0.39136 -0.38503 -0.37691 -0.37525 -0.37374 -0.36897 -0.35755 -0.35605 -0.34934 -0.34379 -0.34060 -0.33491 -0.33443 -0.33125 -0.32488 -0.32319 -0.31896 -0.31359 -0.30797 -0.30422 -0.30219 -0.29887 -0.29499 -0.29031 -0.28169 -0.27864 -0.27653 -0.26781 -0.26567 -0.26247 -0.25866 -0.24987 -0.24216 -0.23544 -0.20933 -0.19435 -0.06264 0.03428 0.05841 0.06542 0.07215 0.07522 0.08161 0.09070 0.09141 0.09575 0.09845 0.10531 0.10797 0.11160 0.11736 0.11947 0.12052 0.12463 0.12760 0.12852 0.13315 0.13561 0.13675 0.14132 0.14518 0.14686 0.14921 0.15419 0.15824 0.16037 0.16690 0.16979 0.17413 0.17621 0.17761 0.18240 0.18373 0.18773 0.18909 0.19379 0.19461 0.19952 0.20225 0.20327 0.20571 0.21607 0.21722 0.21889 0.22388 0.22873 0.23235 0.23465 0.23725 0.24303 0.24850 0.25077 0.25465 0.26066 0.26280 0.26810 0.27824 0.28029 0.28631 0.28872 0.28927 0.30089 0.30242 0.31617 0.32045 0.32323 0.32805 0.33499 0.34547 0.34915 0.35104 0.35780 0.36220 0.37000 0.37261 0.37961 0.38124 0.39067 0.39692 0.40127 0.40706 0.41131 0.41769 0.42573 0.42786 0.43423 0.44238 0.45388 0.45838 0.46186 0.46717 0.47060 0.47924 0.48314 0.48920 0.49851 0.50516 0.51357 0.51571 0.52163 0.52750 0.53838 0.54507 0.55208 0.56818 0.57010 0.57567 0.58122 0.58903 0.59511 0.59938 0.61533 0.63044 0.64556 0.65823 0.66876 0.66922 0.68912 0.71837 0.74701 0.76611 0.79014 0.80452 0.80912 0.81647 0.82910 0.83692 0.84402 0.86079 0.87071 0.88158 0.89249 0.90214 0.90893 0.93909 0.94243 0.94862 0.95497 0.96645 0.97606 0.98242 0.99448 0.99789 1.00788 1.02199 1.03205 1.04210 1.04876 1.05826 1.07368 1.07746 1.08098 1.08747 1.09057 1.10276 1.10982 1.11947 1.12679 1.13508 1.13833 1.14669 1.14851 1.16092 1.17563 1.18637 1.19286 1.19748 1.20184 1.21653 1.22468 1.23805 1.24508 1.25266 1.27074 1.28425 1.30996 1.32606 1.33794 1.34679 1.35863 1.37548 1.41495 1.44036 1.45482 1.46595 1.49321 1.49922 1.59149 1.62544 1.68881 1.72937 1.75442 22.41868 22.48365 22.53149 22.56773 22.59213 22.60133 22.61820 22.62900 22.64043 22.64807 22.66502 22.68015 22.68426 22.68846 22.70142 22.70539 22.71270 22.72076 22.74360 22.75768 22.76431 22.77964 41.52533 41.56040 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 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 H H H H -0.441602 -0.215987 -0.108092 -0.141299 -0.097440 0.390977 0.382812 -0.069921 -0.241296 -0.543419 -0.536282 -0.610962 -0.514349 -0.068084 -0.490109 -0.529185 -0.827767 -0.521317 -0.817706 -0.437486 -0.100207 0.149405 -0.777159 -0.806565 0.210593 0.231314 0.193477 0.167464 0.218670 0.226193 0.205470 0.197710 0.204079 0.239270 0.211106 0.220002 0.208269 0.271815 0.198313 0.211690 0.215279 0.188856 0.248846 0.225408 0.224736 0.212318 0.222935 0.225335 0.219618 0.211177 0.221705 0.200250 0.222517 0.206910 0.222099 0.222032 0.241005 0.250849 0.253152 0.322579 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 O O C C C C C C C C C C C C C C C C C C C C C C -0.119023 -0.215987 0.102501 0.090014 0.096036 0.390977 0.382812 0.097543 -0.022625 -0.111755 -0.134494 -0.160586 -0.086077 0.203731 -0.080107 -0.125049 -0.128777 -0.086065 -0.161575 -0.015532 0.122310 0.149405 -0.126118 -0.061559 0.00000 1.66736099e-01 -1.48726906e-01 -2.78088226e-01 2.72573377e+02 1.43764357e+00 2.17201205e+02 9.74176368e-01 1.89745548e+00 1.99098597e+02 -19.5737 -17.7437 -0.0008 -0.0007 -0.0002 9.6977 34.6385 36.7079 66.1026 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 34.4590 36.2273 66.0497 69.6079 88.7271 96.5902 116.3176 128.0477 140.0460 149.2750 169.1262 174.8144 182.9138 210.4082 220.4715 229.2074 234.4673 249.5083 269.5432 281.3948 285.1329 291.1002 312.5405 323.9967 342.5929 361.9123 375.7552 396.1768 400.4319 409.5057 421.4894 442.9263 451.1384 462.5321 485.7887 490.6127 500.9489 535.5547 540.6817 580.1837 590.6114 620.7682 647.1881 677.4412 721.5215 749.4291 774.5997 796.7873 802.6364 824.4534 833.7951 851.2414 871.0158 885.4548 901.1394 906.2992 919.4777 922.5875 931.0734 936.0410 939.9108 958.7353 962.7488 966.7952 985.8501 988.8844 1000.5569 1015.6407 1017.9751 1031.6232 1044.6200 1059.6731 1067.5625 1075.8947 1083.4080 1087.8243 1097.7745 1105.8725 1119.9523 1123.1193 1125.8706 1134.2051 1147.2371 1156.7187 1164.0804 1174.2895 1176.2622 1188.9551 1198.2629 1204.0595 1216.8775 1227.3034 1232.7729 1242.7599 1248.9317 1260.5083 1274.7988 1276.9109 1277.1487 1289.0076 1298.1981 1309.7410 1315.6641 1320.4418 1322.6669 1326.8545 1329.0233 1332.8675 1337.9658 1339.4105 1344.8060 1347.6111 1349.6623 1352.3086 1356.5531 1365.1750 1366.7207 1372.9465 1384.3329 1388.9674 1395.5701 1443.1994 1450.4143 1451.4102 1459.6880 1461.3687 1463.0694 1469.0662 1470.8873 1471.9356 1473.8683 1474.7974 1477.0932 1479.7227 1484.6228 1485.2892 1489.1751 1619.3677 2903.0309 2906.0143 2930.6039 2949.0100 2950.4049 2957.8004 2959.9731 2964.1646 2968.7400 2973.2775 2976.5828 2977.1785 2983.4548 2985.8869 2986.2474 2989.5169 2993.4750 3010.4225 3011.8106 3019.2103 3027.5722 3032.2216 3041.6159 3042.4376 3046.1613 3046.7062 3048.9122 3056.1660 3059.7259 3060.3313 3066.4204 3077.8308 3082.5338 3095.5773 3117.7387 3552.3642 3.8149 4.3628 2.9880 4.0904 3.8123 3.4323 1.2199 2.3148 3.1231 1.6328 2.8651 1.3146 1.8500 1.1931 1.5956 2.0627 2.6279 1.6336 2.4586 2.8756 2.8266 2.5270 2.4083 2.6282 2.3301 2.2135 2.6661 2.3900 2.3433 2.7459 2.5859 2.9985 2.9264 2.6236 3.4375 2.6756 3.0690 2.6215 3.0458 3.8006 2.6509 3.0294 2.4867 2.3067 2.5825 2.6416 2.6679 2.7101 2.3602 2.2241 1.9521 2.5322 2.1791 2.4773 2.0226 2.0250 1.8117 2.0301 2.1723 2.0645 1.9530 1.8218 1.6598 1.5538 1.7634 1.8131 2.2220 1.8907 1.8566 1.7995 2.0815 2.0514 1.9338 2.0384 2.1127 1.9121 1.6883 1.8787 2.2707 1.7591 2.1047 1.6260 2.0140 1.7745 1.7837 1.4842 1.7965 1.8338 1.8965 1.5924 1.7422 1.6368 1.5066 1.3609 1.6836 1.5385 1.6347 1.4963 1.3820 1.4581 1.3251 1.3658 1.3709 1.5394 1.4507 1.4836 1.3196 1.3656 1.4107 1.3918 1.4943 1.4239 1.4643 1.4913 1.4812 1.2598 1.4488 1.1621 1.2096 1.2010 1.2056 1.0738 1.0836 1.0611 1.0694 1.0874 1.0748 1.0808 1.0612 1.0733 1.0642 1.0840 1.0452 1.0601 1.0706 1.0697 1.0667 7.2408 1.0806 1.0824 1.0794 1.0616 1.0674 1.0706 1.0760 1.0388 1.0733 1.0453 1.0383 1.0582 1.0623 1.0618 1.0616 1.0599 1.0401 1.0863 1.0940 1.0974 1.0918 1.1010 1.0998 1.0965 1.1015 1.0924 1.0996 1.0973 1.0988 1.0946 1.0989 1.0969 1.0969 1.0984 1.1006 1.0655 0.0027 0.0034 0.0077 0.0117 0.0177 0.0189 0.0097 0.0224 0.0361 0.0214 0.0483 0.0237 0.0365 0.0311 0.0457 0.0638 0.0851 0.0599 0.1052 0.1342 0.1354 0.1262 0.1386 0.1625 0.1611 0.1708 0.2218 0.2210 0.2214 0.2713 0.2707 0.3466 0.3509 0.3307 0.4780 0.3794 0.4538 0.4430 0.5246 0.7538 0.5448 0.6878 0.6137 0.6237 0.7921 0.8741 0.9431 1.0137 0.8959 0.8907 0.7996 1.0811 0.9740 1.1443 0.9677 0.9800 0.9024 1.0181 1.1095 1.0657 1.0166 0.9866 0.9064 0.8557 1.0098 1.0446 1.3106 1.1491 1.1335 1.1284 1.3383 1.3572 1.2985 1.3902 1.4610 1.3331 1.1987 1.3537 1.6781 1.3073 1.5718 1.2324 1.5618 1.3989 1.4241 1.2058 1.4645 1.5274 1.6044 1.3602 1.5200 1.4526 1.3490 1.2384 1.5473 1.4402 1.5653 1.4374 1.3282 1.4274 1.3158 1.3804 1.3981 1.5814 1.4953 1.5389 1.3732 1.4294 1.4879 1.4712 1.5922 1.5235 1.5716 1.6068 1.6059 1.3833 1.5945 1.2906 1.3658 1.3652 1.3834 1.3178 1.3431 1.3170 1.3425 1.3682 1.3555 1.3743 1.3527 1.3701 1.3620 1.3891 1.3436 1.3677 1.3903 1.3903 1.3937 11.1874 5.3656 5.3854 5.4618 5.4394 5.4746 5.5185 5.5542 5.3777 5.5735 5.4444 5.4200 5.5262 5.5709 5.5774 5.5780 5.5810 5.4914 5.8002 5.8467 5.8940 5.8962 5.9643 5.9950 5.9799 6.0221 5.9745 6.0226 6.0384 6.0606 6.0398 6.0880 6.1219 6.1408 6.2017 6.3030 7.9222 1.1905 1.4835 1.0935 3.9512 0.2111 1.0840 0.3643 0.2502 2.4804 1.5470 0.2613 0.0359 4.6477 69.8381 34.8822 1.1169 0.2874 1.8192 1.6323 0.2827 1.5521 0.3403 0.9148 0.2475 1.2014 0.2460 0.4508 2.2916 4.5221 0.4608 0.6488 0.2706 0.7233 0.5032 2.6504 0.2891 3.4245 0.3745 1.7379 9.0693 7.2196 1.2882 1.8779 9.2618 0.3630 0.9881 8.8612 8.3562 13.5505 1.3821 10.7319 2.9650 7.5918 1.3848 7.1590 4.7133 2.9142 2.3510 2.6843 2.0595 3.8825 18.2922 0.4943 6.1324 7.3425 18.5225 8.4852 8.3348 1.3966 21.9606 3.4601 1.6684 0.6189 1.7552 6.0022 2.2465 1.4229 10.3310 3.9798 11.2439 1.0712 24.6160 6.1462 41.0702 2.1402 7.0444 43.8191 8.0415 5.8514 8.4276 24.6428 9.0364 23.3045 7.6439 3.6634 13.9727 0.4571 7.0637 5.1013 15.8372 2.9331 1.0533 0.5381 3.0273 4.3163 5.2226 8.7235 1.3009 0.1753 0.1143 12.7384 1.7492 3.0775 18.3963 8.8251 52.7673 24.8630 30.8823 13.2251 17.3381 37.1961 16.0599 6.3981 12.4210 4.9589 14.5830 8.7249 14.9117 5.0768 11.9449 7.1625 2.1395 12.9663 4.4970 13.1017 4.1367 7.1481 110.1191 10.3009 49.2118 13.0122 35.6208 41.3291 6.6894 16.3096 36.7967 36.1238 36.1438 11.3179 54.9668 23.7637 25.3958 24.0515 33.3297 19.8871 20.8569 32.3958 34.0654 45.1539 71.2589 35.6668 26.9963 21.7941 65.7853 63.0064 59.3421 55.2618 11.1937 36.9012 28.2501 39.2536 27.6540 17.0519 3.3223 8 8 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 1 1 1 1 0.05 -0.08 0.12 0.05 -0.11 0.07 -0.02 0.03 -0.04 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