Gaussian 09 GINC-KIMIK2023 CBGUSER 000254485 EM64L-G09RevD.01 14-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 258.20939999999985 0 1 AuxInfo=1/0/N:18,19,14,11,13,16,20,9,15,10,17,8,21,4,5,3,12,6,7,2,1/rA:54ONCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5;s6;s3;s7s9;s4;s2s7;s5;s8s11;s6;s12s13;s8;s6;s7;s15;s1s17s20;s3;s4;s5;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s2;s2;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1481.inp" -scrdir="/scratch/" chk=000254485.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 000254485 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 16 14 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 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 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 11 11 11 12 12 13 13 13 14 14 15 15 15 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 54 12 52 53 4 6 9 22 5 11 23 7 13 24 8 15 18 10 12 19 14 17 25 10 26 27 28 29 14 30 31 16 32 16 33 34 35 36 20 37 38 39 40 21 41 42 43 44 45 46 47 48 21 49 50 51 1.4486 0.9723 1.4828 1.016 1.0162 1.5565 1.5662 1.546 1.1182 1.5351 1.5381 1.116 1.5613 1.5386 1.1211 1.5607 1.5578 1.5383 1.5376 1.5711 1.5359 1.5404 1.5408 1.1184 1.5391 1.1094 1.1064 1.106 1.1045 1.5312 1.1059 1.1063 1.5564 1.1201 1.5461 1.1005 1.1021 1.1057 1.1074 1.5337 1.1066 1.1085 1.1023 1.1017 1.5361 1.1053 1.1079 1.0955 1.101 1.0934 1.0932 1.0985 1.0948 1.5308 1.1102 1.1074 1.1155 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 12 12 52 4 4 4 6 6 9 3 3 3 5 5 11 4 4 4 7 7 13 3 3 3 8 8 15 5 5 5 10 10 12 6 6 6 14 14 17 3 3 3 10 10 26 7 7 7 9 9 28 4 4 4 14 14 30 2 2 2 7 7 16 5 5 5 16 16 33 8 8 8 11 11 35 6 6 6 20 20 37 12 12 12 13 13 39 8 8 8 21 21 41 6 6 6 43 43 44 7 7 7 46 46 47 15 15 15 21 21 49 1 1 1 17 17 20 1 2 2 2 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 54 52 53 53 6 9 22 9 22 22 5 11 23 11 23 23 7 13 24 13 24 24 8 15 18 15 18 18 10 12 19 12 19 19 14 17 25 17 25 25 10 26 27 26 27 27 9 28 29 28 29 29 14 30 31 30 31 31 7 16 32 16 32 32 16 33 34 33 34 34 11 35 36 35 36 36 20 37 38 37 38 38 13 39 40 39 40 40 21 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48 21 49 50 49 50 50 17 20 51 20 51 51 110.7719 111.4207 110.4151 106.8312 111.1431 111.6369 107.3287 111.7217 107.267 107.4725 107.7546 110.332 109.1013 111.3304 109.5864 108.7074 111.0135 119.4027 107.2144 103.7981 107.9958 106.9111 108.1945 108.9239 111.1294 108.8404 110.8015 108.9032 107.3894 100.3862 113.24 115.0796 110.1541 110.3172 112.2868 111.4351 107.3355 109.5616 107.8716 108.1791 113.9519 109.2945 109.493 109.4045 108.7476 105.6147 110.4253 110.2546 110.752 109.8799 109.6579 105.7701 110.7295 109.8723 110.3168 109.8492 110.1546 105.8041 117.0021 111.291 106.1868 104.1773 108.9087 109.13 104.4669 111.7853 111.4167 111.6379 111.1626 106.4818 111.1913 109.8859 110.0905 109.8354 109.7648 105.9386 115.2621 110.3211 108.776 108.0068 108.4969 105.5228 107.1827 111.4513 110.0334 111.0295 111.4915 105.7106 112.8606 109.2357 109.5398 109.9612 109.2224 105.7755 111.5943 110.3532 111.8927 107.2267 107.6025 107.9734 111.7689 110.9896 111.7264 107.0378 108.3179 106.7491 114.5233 108.7746 109.9553 108.3706 108.476 106.4239 110.7438 104.8344 106.2091 114.1277 110.3163 110.199 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 54 54 54 52 52 52 53 53 53 6 6 6 9 9 9 22 22 22 4 4 4 9 9 9 22 22 22 4 4 4 6 6 6 22 22 22 3 3 3 11 11 11 23 23 23 3 3 3 5 5 5 23 23 23 4 4 4 13 13 13 24 24 24 4 4 4 7 7 7 24 24 24 3 3 3 15 15 15 18 18 18 3 3 3 8 8 8 18 18 18 3 3 3 8 8 8 15 15 15 5 5 5 12 12 12 19 19 19 5 5 5 10 10 10 19 19 19 5 5 5 10 10 10 12 12 12 6 6 6 17 17 17 25 25 25 6 6 6 14 14 14 25 25 25 3 3 3 26 26 26 27 27 27 4 4 4 30 30 30 31 31 31 2 2 2 7 7 7 32 32 32 5 5 5 33 33 33 34 34 34 6 6 6 37 37 37 38 38 38 8 8 8 41 41 41 42 42 42 15 15 15 49 49 49 50 50 50 1 1 1 2 2 2 2 2 2 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 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 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 21 21 21 12 12 12 12 12 12 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 8 8 8 8 8 8 8 8 8 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 19 19 19 19 19 19 19 19 19 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 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 17 20 51 7 16 32 7 16 32 5 11 23 5 11 23 5 11 23 8 15 18 8 15 18 8 15 18 10 26 27 10 26 27 10 26 27 7 13 24 7 13 24 7 13 24 14 30 31 14 30 31 14 30 31 10 12 19 10 12 19 10 12 19 16 33 34 16 33 34 16 33 34 14 17 25 14 17 25 14 17 25 20 37 38 20 37 38 20 37 38 43 44 45 43 44 45 43 44 45 9 28 29 9 28 29 9 28 29 2 16 32 2 16 32 2 16 32 46 47 48 46 47 48 46 47 48 11 35 36 11 35 36 11 35 36 21 41 42 21 41 42 21 41 42 7 28 29 7 28 29 7 28 29 8 35 36 8 35 36 8 35 36 13 39 40 13 39 40 13 39 40 12 39 40 12 39 40 12 39 40 21 49 50 21 49 50 21 49 50 1 20 51 1 20 51 1 20 51 1 17 51 1 17 51 1 17 51 -54.5773 -178.1154 65.2073 65.3193 -54.2586 -172.9021 -53.2292 -172.8071 68.5495 -179.6361 58.6309 -60.7293 -54.1646 -175.8976 64.7422 63.3602 -58.3727 -177.733 -56.7302 -174.8967 65.1258 177.8457 59.6792 -60.2984 60.3111 -57.8554 -177.8329 51.093 -71.6379 173.1197 176.2438 53.513 -61.7295 -66.3453 170.9239 55.6814 62.6123 -176.7412 -55.1298 -176.2766 -55.6301 65.9813 -55.9842 64.6624 -173.7263 -57.5122 -179.0344 64.6938 -177.1038 61.3739 -54.8978 62.0867 -59.4356 -175.7073 -65.1236 174.2807 56.7076 165.3905 44.7948 -72.7783 52.1423 -68.4534 173.9734 -158.9886 80.1329 -38.8768 -34.7781 -155.6566 85.3337 79.2493 -41.6292 -160.6389 55.9 179.2432 -62.484 174.1198 -62.537 55.7358 -66.1573 57.1858 175.4586 138.8301 16.1969 -99.1007 21.0711 -101.5621 143.1403 -99.8243 137.5425 22.2449 48.7998 167.9141 -71.8358 169.1248 -71.7609 48.4892 -71.19 47.9243 168.1744 57.8953 -63.7191 179.5623 168.6979 47.0835 -69.6352 -65.8425 172.5432 55.8245 -160.7597 -37.4573 78.8907 84.3269 -152.3707 -36.0228 -41.0483 82.2542 -161.3979 -173.7291 -54.314 64.7081 -53.4589 65.9562 -175.0217 74.6653 -165.9195 -46.8975 -56.7115 -178.5309 65.1582 178.9015 57.0822 -59.2287 61.3557 -60.4637 -176.7746 47.5044 170.1543 -74.4176 172.386 -64.9641 50.4641 -70.2607 52.3892 167.8173 -53.1113 68.7245 -175.423 69.5593 -168.6049 -52.7523 -175.5479 -53.7121 62.1404 56.509 178.3577 -65.55 178.0448 -60.1065 55.9858 -65.7918 56.0569 172.1492 144.0334 22.3604 -94.5722 17.0894 -104.5836 138.4838 -99.104 139.223 22.2904 10.722 132.6593 -109.75 131.6984 -106.3643 11.2264 -109.56 12.3773 129.968 33.1145 154.5114 -89.3125 156.9748 -81.6284 34.5478 -89.1044 32.2924 148.4686 -109.8593 8.1504 132.8491 127.8971 -114.0932 10.6055 12.2414 130.2511 -105.0503 71.926 -49.4133 -174.1744 -49.6922 -171.0315 64.2073 -164.8477 73.813 -50.9481 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 324 324 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 54 54 54 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18528 NPrTT= 91491 LenC2= 16785 LenP2D= 53585. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 6.86D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 324 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00194 0.00265 0.00279 0.00324 0.00351 0.00458 0.00519 0.00555 0.00575 0.00700 0.00921 0.01020 0.01313 0.01519 0.01688 0.01830 0.02163 0.02223 0.02284 0.02668 0.02823 0.03355 0.03480 0.03529 0.03732 0.03871 0.03885 0.04034 0.04104 0.04296 0.04419 0.04501 0.04526 0.04635 0.04717 0.04758 0.04773 0.04793 0.04815 0.04908 0.04938 0.04982 0.05128 0.05162 0.05232 0.05288 0.05336 0.05414 0.05487 0.05534 0.05553 0.05579 0.05642 0.05731 0.05848 0.06133 0.06603 0.06900 0.06950 0.07084 0.07215 0.07335 0.07773 0.08018 0.08093 0.08150 0.08201 0.08343 0.08419 0.08503 0.08522 0.08723 0.09475 0.09978 0.10962 0.11241 0.11616 0.11881 0.12859 0.13540 0.14078 0.14470 0.14825 0.15594 0.15893 0.15912 0.15963 0.16000 0.16003 0.16011 0.16061 0.16111 0.16218 0.16885 0.17852 0.18068 0.18892 0.19630 0.19796 0.21197 0.21871 0.22477 0.24405 0.25372 0.26059 0.26371 0.26773 0.26903 0.27055 0.27767 0.27894 0.28007 0.28148 0.28171 0.28467 0.28593 0.28799 0.28823 0.29088 0.29477 0.30126 0.31471 0.31525 0.31717 0.31764 0.31991 0.32020 0.32544 0.32673 0.32768 0.32824 0.32859 0.32882 0.32916 0.32946 0.33015 0.33031 0.33053 0.33076 0.33114 0.33145 0.33211 0.33444 0.33463 0.33557 0.33719 0.33824 0.34114 0.34122 0.34285 0.34486 0.34538 0.37747 0.44353 0.44985 0.52258 RFO step: Lambda=-2.50759961D-07. 1 2 0.00097285 0.00000064 0.00000190 0.00000184 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 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 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 2.81012 1.87224 2.77541 1.93682 1.93610 2.96010 2.98198 2.94297 2.11202 2.91416 2.92453 2.09965 2.94383 2.93414 2.10996 2.96645 2.98516 2.93947 2.92260 2.98143 2.92857 2.92106 2.93087 2.10478 2.93567 2.09170 2.09159 2.10052 2.09750 2.91478 2.09301 2.10122 2.95970 2.09915 2.95978 2.08722 2.09242 2.09667 2.09594 2.93533 2.09339 2.08777 2.09222 2.08543 2.94318 2.09453 2.09587 2.08768 2.08465 2.08806 2.09148 2.08472 2.08912 2.89828 2.08994 2.09375 2.10056 1.89122 1.99630 2.00979 1.96316 1.97608 1.94673 1.84471 1.97872 1.84432 1.86093 1.89290 1.93514 1.90279 1.94932 1.90111 1.88191 1.98806 2.09227 1.84928 1.81587 1.84276 1.85809 1.88218 1.91399 1.94303 1.88724 1.93700 1.89955 1.88661 1.73765 1.98076 2.01299 1.92841 1.91202 1.97067 1.97168 1.84810 1.93889 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0.00023 0.00026 0.00026 0.00027 0.00030 0.00031 0.00020 0.00023 0.00024 0.00024 0.00041 0.00036 0.00044 0.00060 0.00056 0.00063 0.00080 0.00075 -0.00078 -0.00102 -0.00097 -0.00091 -0.00116 -0.00111 -0.00103 -0.00128 -0.00122 -0.00008 -0.00031 -0.00015 -0.00019 -0.00042 -0.00026 -0.00018 -0.00041 -0.00025 0.00131 0.00158 0.00139 0.00137 0.00163 0.00144 0.00136 0.00163 0.00144 -0.00169 -0.00150 -0.00150 -0.00171 -0.00151 -0.00151 -0.00157 -0.00138 -0.00138 0.00031 0.00039 0.00027 0.00017 0.00024 0.00012 0.00024 0.00032 0.00020 0.00016 -0.00013 -0.00028 0.00028 -0.00001 -0.00016 0.00018 -0.00011 -0.00027 -0.00046 -0.00034 -0.00014 -0.00042 -0.00030 -0.00010 -0.00044 -0.00032 -0.00012 0.00041 0.00033 0.00032 0.00062 0.00053 0.00053 0.00044 0.00035 0.00035 -0.00084 -0.00030 -0.00031 -0.00103 -0.00049 -0.00050 -0.00090 -0.00036 -0.00038 -0.00059 -0.00072 -0.00044 -0.00090 -0.00103 -0.00075 -0.00069 -0.00081 -0.00054 -0.00041 -0.00041 -0.00046 -0.00032 -0.00032 -0.00036 -0.00030 -0.00030 -0.00035 -0.00055 -0.00081 -0.00088 -0.00050 -0.00076 -0.00083 -0.00040 -0.00066 -0.00073 0.00087 0.00093 0.00112 0.00132 0.00138 0.00157 0.00140 0.00146 0.00165 -0.00138 -0.00144 -0.00123 -0.00157 -0.00163 -0.00142 -0.00139 -0.00145 -0.00124 0.00051 0.00075 0.00046 -0.00006 0.00019 -0.00011 -0.00024 0.00000 -0.00029 0.00010 0.00014 0.00026 0.00004 0.00008 0.00019 -0.00005 -0.00001 0.00011 2.80997 1.87241 2.77547 1.93676 1.93603 2.95990 2.98193 2.94269 2.11208 2.91411 2.92447 2.09978 2.94368 2.93397 2.11011 2.96660 2.98503 2.93937 2.92234 2.98139 2.92855 2.92098 2.93077 2.10480 2.93565 2.09167 2.09154 2.10055 2.09747 2.91476 2.09298 2.10125 2.95959 2.09913 2.95983 2.08709 2.09244 2.09666 2.09597 2.93523 2.09343 2.08776 2.09216 2.08552 2.94335 2.09448 2.09589 2.08771 2.08471 2.08813 2.09154 2.08480 2.08910 2.89837 2.08994 2.09370 2.10051 1.89111 1.99591 2.00948 1.96312 1.97614 1.94678 1.84454 1.97872 1.84435 1.86094 1.89297 1.93504 1.90275 1.94922 1.90113 1.88205 1.98818 2.09224 1.84953 1.81556 1.84280 1.85801 1.88212 1.91385 1.94317 1.88740 1.93695 1.89950 1.88657 1.73759 1.98078 2.01288 1.92851 1.91208 1.97064 1.97162 1.84810 1.93878 1.85362 1.87184 1.97484 1.91621 1.91305 1.90083 1.90408 1.85064 1.93893 1.90144 1.93821 1.90539 1.91122 1.86698 1.95442 1.91737 1.89876 1.92337 1.90608 1.86128 2.08507 1.94641 1.86304 1.80554 1.85860 1.89799 1.81611 1.95602 1.93142 1.95631 1.93961 1.86596 1.94336 1.90934 1.91810 1.91978 1.91568 1.85556 2.00914 1.91380 1.90089 1.87747 1.89586 1.86103 1.85902 1.91211 1.92915 1.94189 1.96458 1.85770 1.98807 1.88824 1.90827 1.91229 1.90647 1.85584 1.92818 1.92059 1.96888 1.86699 1.87676 1.89908 1.91904 1.96004 1.95704 1.87270 1.87918 1.87194 1.97638 1.91545 1.92351 1.90315 1.87653 1.86516 1.96498 1.85065 1.88397 1.93870 1.91290 1.91069 -1.05758 3.10228 1.05610 1.15344 -0.95250 -3.02327 -1.15967 3.01757 0.94681 3.10158 0.95546 -1.11383 -0.92475 -3.07087 1.14302 1.09090 -1.05522 -3.12451 -0.95081 -3.00212 1.17796 3.09192 1.04061 -1.06250 1.05999 -0.99132 -3.09442 0.92494 -1.20261 3.05438 -3.10274 1.05289 -0.97331 -1.08061 3.07502 1.04882 1.02162 -3.09582 -0.99654 -3.12403 -0.95829 1.14099 -1.04717 1.11857 -3.06533 -0.93669 -3.07994 1.17178 -3.04995 1.08999 -0.94148 1.14508 -0.99816 -3.02963 -1.05118 3.12437 1.09436 2.92374 0.81611 -1.21390 0.97092 -1.13671 3.11647 -2.82719 1.33857 -0.74248 -0.58081 -2.69823 1.50390 1.36096 -0.75646 -2.83752 0.96743 -3.09740 -1.05373 3.03575 -1.02907 1.01460 -1.16518 1.05318 3.09685 2.33098 0.21166 -1.81872 0.28298 -1.83634 2.41646 -1.82279 2.34108 0.31070 1.00015 3.05783 -1.10100 3.09682 -1.12868 0.99567 -1.11138 0.94630 3.07066 0.97375 -1.12587 3.10540 2.89986 0.80024 -1.25168 -1.20329 2.98028 0.92836 -2.90838 -0.73309 1.26610 1.36161 -2.74629 -0.74710 -0.82694 1.34834 -2.93565 3.12612 -1.07325 1.03610 -1.03478 1.04903 -3.12480 1.20152 -2.99785 -0.88850 -0.99451 -3.12016 1.13195 3.05306 0.92741 -1.10367 1.02335 -1.10231 -3.13338 0.76976 2.90063 -1.36841 3.00485 -1.14747 0.86668 -1.25986 0.87100 2.88515 -0.95409 1.14319 -3.10135 1.18206 -3.00384 -0.96520 -3.08853 -0.99125 1.04739 0.96038 3.07997 -1.16748 3.10022 -1.06338 0.97236 -1.14384 0.97575 3.01149 2.65591 0.55376 -1.48796 0.39324 -1.70891 2.53255 -1.57750 2.60353 0.56181 0.10870 2.19157 -2.00816 2.22593 -1.97438 0.10907 -1.97044 0.11243 2.19589 0.70772 2.83877 -1.39492 2.84663 -1.30550 0.74400 -1.42846 0.70259 2.75209 -1.82983 0.24269 2.35628 2.33580 -1.87486 0.23873 0.30932 2.38185 -1.78775 1.15181 -0.98828 -3.10317 -0.98610 -3.12619 1.04211 -3.00226 1.14083 -0.97406 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000086 0.000016 0.006307 0.000973 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.400250e-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 1 1 2 2 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 11 11 11 12 12 13 13 13 14 14 15 15 15 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 54 12 52 53 4 6 9 22 5 11 23 7 13 24 8 15 18 10 12 19 14 17 25 10 26 27 28 29 14 30 31 16 32 16 33 34 35 36 20 37 38 39 40 21 41 42 43 44 45 46 47 48 21 49 50 51 1.4871 0.9907 1.4687 1.0249 1.0245 1.5664 1.578 1.5574 1.1176 1.5421 1.5476 1.1111 1.5578 1.5527 1.1165 1.5698 1.5797 1.5555 1.5466 1.5777 1.5497 1.5458 1.551 1.1138 1.5535 1.1069 1.1068 1.1115 1.11 1.5424 1.1076 1.1119 1.5662 1.1108 1.5662 1.1045 1.1073 1.1095 1.1091 1.5533 1.1078 1.1048 1.1072 1.1036 1.5575 1.1084 1.1091 1.1048 1.1031 1.105 1.1068 1.1032 1.1055 1.5337 1.1059 1.108 1.1116 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 21 12 12 52 4 4 4 6 6 9 3 3 3 5 5 11 4 4 4 7 7 13 3 3 3 8 8 15 5 5 5 10 10 12 6 6 6 14 14 17 3 3 3 10 10 26 7 7 7 9 9 28 4 4 4 14 14 30 2 2 2 7 7 16 5 5 5 16 16 33 8 8 8 11 11 35 6 6 6 20 20 37 12 12 12 13 13 39 8 8 8 21 21 41 6 6 6 43 43 44 7 7 7 46 46 47 15 15 15 21 21 49 1 1 1 17 17 20 1 2 2 2 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 54 52 53 53 6 9 22 9 22 22 5 11 23 11 23 23 7 13 24 13 24 24 8 15 18 15 18 18 10 12 19 12 19 19 14 17 25 17 25 25 10 26 27 26 27 27 9 28 29 28 29 29 14 30 31 30 31 31 7 16 32 16 32 32 16 33 34 33 34 34 11 35 36 35 36 36 20 37 38 37 38 38 13 39 40 39 40 40 21 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48 21 49 50 49 50 50 17 20 51 20 51 51 108.359 114.3794 115.1526 112.4807 113.221 111.5394 105.6941 113.3722 105.6717 106.6236 108.4553 110.8752 109.0219 111.6876 108.9254 107.8255 113.9073 119.8782 105.9559 104.0416 105.5825 106.4605 107.8407 109.6635 111.3275 108.131 110.9821 108.8363 108.0947 99.56 113.489 115.3358 110.4897 109.5507 112.9113 112.9692 105.8883 111.0901 106.2001 107.2391 113.1627 109.791 109.6065 108.922 109.0814 106.0246 111.0968 108.9486 111.0579 109.1699 109.5007 106.9593 111.9699 109.8536 108.8028 110.2101 109.2074 106.64 119.4608 111.5361 106.7262 103.4495 106.4921 108.754 104.0552 112.0515 110.6889 112.0854 111.1294 106.9107 111.3362 109.4036 109.8964 109.9929 109.7713 106.3136 115.1174 109.6543 108.9149 107.5802 108.6193 106.6183 106.5218 109.5564 110.5345 111.2452 112.5726 106.4336 113.9095 108.171 109.3648 109.551 109.2387 106.3275 110.4733 110.0364 112.8122 106.9662 107.5389 108.8099 109.9554 112.3065 112.1234 107.2884 107.6853 107.2467 113.2276 109.7447 110.2165 109.0523 107.5257 106.8533 112.598 106.0212 107.9344 111.0704 109.6015 109.4921 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 54 54 54 52 52 52 53 53 53 6 6 6 9 9 9 22 22 22 4 4 4 9 9 9 22 22 22 4 4 4 6 6 6 22 22 22 3 3 3 11 11 11 23 23 23 3 3 3 5 5 5 23 23 23 4 4 4 13 13 13 24 24 24 4 4 4 7 7 7 24 24 24 3 3 3 15 15 15 18 18 18 3 3 3 8 8 8 18 18 18 3 3 3 8 8 8 15 15 15 5 5 5 12 12 12 19 19 19 5 5 5 10 10 10 19 19 19 5 5 5 10 10 10 12 12 12 6 6 6 17 17 17 25 25 25 6 6 6 14 14 14 25 25 25 3 3 3 26 26 26 27 27 27 4 4 4 30 30 30 31 31 31 2 2 2 7 7 7 32 32 32 5 5 5 33 33 33 34 34 34 6 6 6 37 37 37 38 38 38 8 8 8 41 41 41 42 42 42 15 15 15 49 49 49 50 50 1 1 1 2 2 2 2 2 2 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 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 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 21 21 21 12 12 12 12 12 12 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 8 8 8 8 8 8 8 8 8 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 19 19 19 19 19 19 19 19 19 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 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 17 20 51 7 16 32 7 16 32 5 11 23 5 11 23 5 11 23 8 15 18 8 15 18 8 15 18 10 26 27 10 26 27 10 26 27 7 13 24 7 13 24 7 13 24 14 30 31 14 30 31 14 30 31 10 12 19 10 12 19 10 12 19 16 33 34 16 33 34 16 33 34 14 17 25 14 17 25 14 17 25 20 37 38 20 37 38 20 37 38 43 44 45 43 44 45 43 44 45 9 28 29 9 28 29 9 28 29 2 16 32 2 16 32 2 16 32 46 47 48 46 47 48 46 47 48 11 35 36 11 35 36 11 35 36 21 41 42 21 41 42 21 41 42 7 28 29 7 28 29 7 28 29 8 35 36 8 35 36 8 35 36 13 39 40 13 39 40 13 39 40 12 39 40 12 39 40 12 39 40 21 49 50 21 49 50 21 49 50 1 20 51 1 20 51 1 20 51 1 17 51 1 17 51 1 17 -60.556 177.7983 60.5514 66.0465 -54.6238 -173.2765 -66.5302 172.7995 54.1468 177.705 54.7334 -63.8233 -52.9919 -175.9635 65.4799 62.4995 -60.4722 -179.0288 -54.4594 -171.9861 67.5111 177.1786 59.6518 -60.851 60.7595 -56.7673 -177.2701 52.9755 -68.9493 174.9712 -177.801 60.2742 -55.8053 -61.9436 176.1316 60.0521 58.5626 -177.3291 -57.0544 -178.9582 -54.8499 65.4248 -59.9702 64.1381 -175.5872 -53.6813 -176.482 67.1229 -174.7645 62.4347 -53.9603 65.5968 -57.204 -173.599 -60.2423 178.99 62.6814 167.4927 46.725 -69.5836 55.5935 -65.1742 178.5172 -161.9418 76.7531 -42.4855 -33.2257 -154.5308 86.2306 78.036 -43.269 -162.5076 55.4339 -177.45 -60.3654 173.9465 -58.9374 58.1472 -66.7498 60.3663 177.4509 133.4805 12.0371 -104.2844 16.1353 -105.3081 138.3704 -104.5159 134.0407 17.7193 57.401 175.2865 -62.997 177.5325 -64.5819 57.1346 -63.5875 54.298 176.0145 55.7739 -64.5297 177.9112 166.1401 45.8364 -71.7227 -68.9573 170.7391 53.18 -166.647 -41.9959 72.5586 77.9983 -157.3506 -42.7961 -47.3904 77.2607 -168.1848 179.1401 -61.4733 59.3721 -59.2646 60.122 -179.0325 68.8673 -171.7461 -50.9007 -57.0048 -178.7909 64.8374 174.8921 53.106 -63.2657 58.6083 -63.1778 -179.5495 44.1524 166.211 -78.3859 172.2243 -65.7172 49.6859 -72.1328 49.9257 165.3288 -54.6314 65.5411 -177.6689 67.7788 -172.0487 -55.2586 -176.9205 -56.748 60.0421 55.0493 176.4927 -66.8654 177.6477 -60.909 55.7329 -65.52 55.9234 172.5652 152.2041 31.7747 -85.2035 22.5593 -97.8701 145.1517 -90.3612 149.2095 32.2313 6.1782 125.5144 -115.1233 127.4606 -113.2032 6.1592 -112.9784 6.3578 125.7202 40.6286 162.7325 -79.8524 163.1902 -74.706 42.7092 -81.7653 40.3385 157.7537 -104.8706 13.8621 134.9788 133.8349 -107.4324 13.6843 17.7369 136.4696 -102.4137 65.988 -56.6322 -177.8132 -56.5016 -179.1217 59.6972 -172.0144 65.3654 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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 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 0 258.20939999999985 AuxInfo=1/0/N:18,19,14,11,13,16,20,9,15,10,17,8,21,4,5,3,12,6,7,2,1/rA:54ONCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5;s6;s3;s7s9;s4;s2s7;s5;s8s11;s6;s12s13;s8;s6;s7;s15;s1s17s20;s3;s4;s5;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s2;s2;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7758255 0.1696588 0.1538498 -9.89021 -9.88949 -9.88592 -9.88546 -9.88319 -9.88303 -9.88280 -9.88093 -9.87952 -9.87841 -9.87806 -9.87719 -9.87700 -9.87484 -9.87362 -9.85924 -0.92988 -0.80568 -0.77629 -0.75163 -0.71227 -0.70781 -0.68356 -0.66958 -0.64846 -0.63463 -0.60465 -0.60160 -0.59266 -0.56000 -0.54239 -0.53490 -0.50686 -0.49705 -0.48543 -0.46972 -0.45595 -0.44794 -0.43603 -0.42467 -0.41589 -0.40696 -0.40049 -0.39445 -0.39146 -0.38717 -0.36778 -0.35979 -0.35783 -0.35107 -0.35044 -0.34570 -0.33872 -0.33716 -0.32859 -0.32031 -0.31829 -0.30941 -0.30376 -0.29561 -0.29330 -0.29101 -0.28806 -0.28319 -0.27688 -0.27536 -0.27137 -0.26295 -0.26096 -0.25868 -0.24967 -0.24736 -0.22774 -0.22293 -0.20655 -0.16688 0.05029 0.05990 0.07667 0.08318 0.08499 0.08735 0.09292 0.09744 0.10455 0.10918 0.11439 0.11493 0.12030 0.12638 0.12930 0.13245 0.13428 0.13786 0.14243 0.14587 0.15118 0.15347 0.15522 0.16135 0.16440 0.16715 0.16910 0.17778 0.18178 0.18372 0.18993 0.19434 0.19764 0.20003 0.20438 0.20958 0.21271 0.21851 0.22127 0.22571 0.23028 0.23216 0.23321 0.24012 0.24245 0.24625 0.25654 0.25833 0.26094 0.26741 0.27395 0.28314 0.28560 0.29492 0.29895 0.30852 0.30922 0.31598 0.31983 0.32727 0.33981 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-0.00009 -0.02360 -0.00106 0.02944 -0.01539 0.03691 0.01726 -0.06341 -0.02975 0.02544 -0.08085 0.01075 0.00174 -0.02272 0.01376 -0.02187 -0.00731 -0.02161 -0.04614 -0.01438 0.01485 0.00604 0.00797 0.04507 -0.04253 0.01556 0.00946 -0.00451 0.02180 -0.03319 -0.04712 0.01623 -0.02407 0.01213 -0.00947 0.00168 -0.01014 -0.00035 -0.03549 0.01261 -0.04224 0.04620 0.01425 -0.01386 0.03526 -0.06230 0.00557 0.02376 -0.00573 -0.00158 1.09676 0.06175 -0.06766 0.23427 0.11525 0.09003 -0.42720 0.26274 -0.07013 0.15606 0.11266 -0.11874 -0.08875 0.48028 -0.04920 0.21200 0.01224 -0.04717 -0.09368 0.28215 0.43413 0.02791 0.17162 0.03526 -0.13071 0.43754 -0.04339 -0.06477 0.08198 -0.05694 -0.03049 -0.29093 0.53256 0.04722 0.03491 0.28385 -0.10254 0.25610 -0.15800 0.17667 0.30002 -0.00268 0.01076 -0.23515 -0.09774 -0.11824 -0.05465 -0.03605 -0.02396 -0.18795 -0.05954 -0.36406 0.13698 0.03040 0.03464 0.08996 0.01958 -0.11362 0.13134 -0.00554 -0.35129 0.02963 0.05858 -0.08352 0.07104 0.20301 0.03352 -0.12034 -0.09211 0.14361 -0.31793 -0.13231 -0.07259 0.03023 -0.08701 0.06576 0.02806 0.09217 0.09212 -0.27975 0.16231 -0.07173 0.09564 0.07961 -0.15208 0.02112 0.11765 -0.02722 -0.05674 -0.01391 -0.00284 0.16648 -0.04023 0.18336 -0.15019 -0.00497 0.13633 -0.06253 -0.26171 0.07339 -0.32690 0.09402 0.08677 0.02675 -0.31088 0.23805 -0.09267 -0.15858 -0.01230 -0.10830 0.10445 0.28527 0.25517 0.69849 -0.15079 -0.19131 -0.93828 -0.59903 0.08669 -0.77868 -1.29506 0.04922 0.19848 0.01927 0.12786 -0.24757 0.17780 -0.16783 -0.23090 0.25777 0.31545 0.41248 -0.12710 0.02519 -0.25108 0.06531 -0.05900 -0.03721 -0.01540 0.09831 0.05376 -0.05461 -0.00156 -0.08749 0.03779 -0.03961 0.08454 -0.23862 0.23006 0.19877 0.13339 0.05274 0.09247 -0.10600 -0.02983 -0.14294 -0.04641 0.21393 -0.12599 -0.11315 0.07899 -0.04896 -0.04535 0.01279 0.10094 -0.02528 0.06840 0.20778 -0.07633 -0.00244 0.15469 0.04374 -0.06957 0.24640 -0.01653 -0.01421 -0.00656 0.01477 -0.00758 -0.03053 0.02447 0.01030 -0.01338 -0.00339 0.00831 0.02151 -0.02782 -0.00319 -0.02149 0.00989 -0.00220 0.00231 -0.00579 -0.00067 -0.02051 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 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 H 1S 2S 23 H 1S 2S 24 H 1S 2S 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 1 1.9492 -1.4004 -0.4884 2.4493 -144.4799 -131.0584 -126.8669 -8.2339 4.7983 0.7467 -10.3448 3.0767 7.2681 -8.2339 4.7983 0.7467 167.8770 8.0885 7.3267 -15.0483 -53.4454 -39.3549 6.0063 -2.8511 4.2070 16.2511 -8353.4511 -1519.0212 -673.3126 -109.4335 84.8541 -36.0205 -2.0935 -52.0433 8.9688 -1527.0317 -1255.0308 -366.7469 4.2390 19.7403 -5.7120 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 258.20939999999985 AuxInfo=1/0/N:18,19,14,11,13,16,20,9,15,10,17,8,21,4,5,3,12,6,7,2,1/rA:54ONCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5;s6;s3;s7s9;s4;s2s7;s5;s8s11;s6;s12s13;s8;s6;s7;s15;s1s17s20;s3;s4;s5;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s2;s2;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7645040 0.1645159 0.1494765 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= 264 266 266 266 266 MxSgAt= 54 MxSgA2= 54. 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 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18528 NPrTT= 91491 LenC2= 16703 LenP2D= 53239. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 7.14D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 267 267 267 267 267 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -872.041462956326 -872.171600592315 -0.130137635989 -872.571457797221 -0.399857204905 -872.576311947031 -0.004854149810 -872.581798156545 -0.005486209514 -872.581959088031 -0.000160931485 -872.581979573068 -0.000020485038 -872.582552156165 -0.000572583097 -872.582553363000 -0.000001206835 -872.582553386016 -0.000000023016 -872.582553580626 -0.000000194610 -872.582553584584 -0.000000003958 -872.582553584867 -0.000000000282 -872.582553584902 -0.000000000035 -872.582553584904 -0.000000000003 -872.582553585 15 8.685202008528e+02 -5.865157156979e+03 2.205715567730e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741509977. IVT= 250498 IEndB= 250498 NGot= 939524096 MDV= 208640948 LenX= 208640948 LenY= 208564331 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.66875767e-01 -5.50946244e-01 -1.92149936e-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 8 7 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 -0.000805159 0.025844922 -0.010702089 0.002583656 -0.003584091 0.007489004 0.001030307 -0.000162052 -0.005235514 -0.003016832 -0.002621249 0.008369191 0.000726879 0.003300138 -0.005741852 -0.002638406 0.000913909 0.007707508 -0.002391902 -0.001787157 0.014406387 0.001882708 -0.004167589 -0.003000414 0.003072414 0.007422537 -0.000479300 -0.002688689 0.002474951 -0.000119344 -0.001997913 -0.004392341 -0.006193081 -0.004064221 0.004109914 0.001320411 0.002661637 -0.006078007 0.001034638 0.000474842 -0.003425053 0.004359229 -0.002087521 0.009714968 -0.003126646 -0.006958706 -0.002529852 0.003025095 -0.000556112 -0.005875032 0.005813165 0.005849274 -0.001314545 -0.004475560 0.004936872 -0.005146221 -0.000995084 0.007595426 0.000281838 0.009668898 0.011481868 -0.001055463 0.006400616 0.000122615 -0.001098317 -0.001916389 0.000271428 -0.002592994 0.005477877 -0.000680759 0.002508426 -0.004197212 -0.000830185 -0.000178902 -0.003486827 -0.002489221 0.000254878 0.003262880 0.000558626 0.000230469 -0.000151106 -0.000165519 -0.002612449 0.002724022 -0.000757930 0.003975074 -0.001871357 -0.001080973 -0.000901476 -0.001024199 0.000325448 0.001923274 0.003114000 0.002772715 -0.001168401 -0.006261619 0.000682934 -0.002801009 0.001090804 0.001247271 0.000176072 -0.003469985 0.002217903 -0.001521335 0.000993539 0.000080745 0.000217577 -0.000562789 -0.000471774 -0.000990482 0.001134484 -0.000804497 -0.001386851 0.000425760 -0.002038693 0.002028103 -0.002417989 -0.001287274 -0.000481578 0.001197401 -0.000762865 -0.001863618 0.001768526 -0.001182664 0.000211814 -0.000100728 -0.001447795 0.004152871 -0.001732878 0.001184629 0.000754170 0.000159034 -0.002975525 -0.004688229 -0.005487548 -0.003785239 0.007105961 -0.001201314 0.000674369 0.001299707 -0.002569198 -0.004585890 -0.004620382 -0.003744254 0.000789208 -0.003812094 0.000552448 0.000588488 -0.001823464 -0.000289397 -0.003897432 -0.001020139 0.004698910 -0.004022903 -0.007468687 -0.011253339 -0.000699559 0.014276384 0.005161597 0.007359896 -0.010008898 -0.009548410 0.025844922 0.004624028 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -872.592952178211 -872.593004891585 -0.000052713374 -872.593610048678 -0.000605157093 -872.593610178728 -0.000000130050 -872.593611776308 -0.000001597580 -872.593611860166 -0.000000083858 -872.593611878482 -0.000000018316 -872.593611878878 -0.000000000396 -872.593611878873 0.000000000005 -872.593611878862 0.000000000011 -872.593611879 10 8.678451711992e+02 -5.824305422380e+03 2.185836726589e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741509977. IVT= 250498 IEndB= 250498 NGot= 939524096 MDV= 208640948 LenX= 208640948 LenY= 208564331 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 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 -18.750470 -13.962398 -9.943487 -9.912903 -9.897208 -9.889776 -9.889266 -9.888224 -9.886246 -9.885342 -9.884508 -9.882694 -9.881883 -9.880795 -9.880210 -9.879607 -9.879250 -9.878218 -9.876439 -9.873339 -9.861324 -0.915760 -0.799008 -0.768680 -0.746017 -0.708779 -0.701449 -0.677098 -0.666526 -0.642966 -0.628894 -0.600769 -0.597496 -0.589505 -0.557010 -0.538948 -0.530503 -0.505759 -0.493754 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0.362161 0.365401 0.366002 0.376096 0.383030 0.385078 0.386659 0.395375 0.398671 0.408166 0.416090 0.424732 0.433526 0.438959 0.442295 0.447899 0.457645 0.461104 0.463187 0.467773 0.473267 0.484181 0.490702 0.495881 0.503259 0.510805 0.520851 0.524949 0.529612 0.550387 0.554403 0.555783 0.567311 0.573428 0.594012 0.603299 0.610791 0.618604 0.621564 0.633449 0.646402 0.657435 0.678675 0.691952 0.703862 0.706784 0.749289 0.778982 0.789568 0.797654 0.836695 0.843178 0.852278 0.866892 0.885662 0.896407 0.911646 0.922675 0.926028 0.946041 0.947040 0.972736 0.980300 0.983062 0.993854 1.001066 1.006507 1.012568 1.022558 1.033224 1.040464 1.051060 1.070746 1.088642 1.092166 1.100273 1.101392 1.118477 1.123961 1.128131 1.139918 1.144196 1.153849 1.180665 1.182811 1.188669 1.195139 1.200661 1.214943 1.232518 1.247698 1.257872 1.261032 1.278126 1.284153 1.309358 1.333474 1.339088 1.358237 1.388769 1.420357 1.455609 1.474810 1.503393 1.557198 1.598627 1.630647 1.647387 1.694536 1.766258 22.440184 22.525162 22.577633 22.608428 22.620517 22.628759 22.635118 22.655869 22.663022 22.683838 22.694907 22.704179 22.709075 22.721369 22.729260 22.749154 22.768813 22.784892 22.806892 31.537560 41.523309 29.118542 22.048659 15.960800 15.959629 15.959504 15.957697 15.958032 15.956280 15.957860 15.956695 15.956946 15.956397 15.956861 15.957143 15.956905 15.957842 15.957350 15.956799 15.957163 15.955918 15.955264 2.517567 1.596310 1.341461 1.431625 1.432621 1.332499 1.390361 1.470280 1.437183 1.429729 1.384606 1.427788 1.412419 1.413699 1.320803 1.415762 1.365063 1.433765 1.303764 1.133725 1.398139 1.121701 1.155874 1.068653 1.042340 1.098354 1.084933 1.072889 1.070599 1.113033 1.049955 1.168706 1.162577 1.233913 1.148111 1.115562 1.174140 1.074445 1.129055 1.213364 1.286087 1.259201 1.300309 1.209034 1.425662 1.222116 1.239951 1.303562 1.363856 1.265183 1.431346 1.430554 1.279818 1.217611 1.470362 1.285158 1.561072 1.488509 2.162727 1.674806 1.388790 1.147335 1.068901 1.141926 1.197139 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2.292132 2.595384 2.944285 2.843513 2.963999 2.659974 2.964093 3.058208 2.833798 2.953204 2.866861 2.875536 2.901576 2.926849 2.868627 2.975922 2.897204 2.938940 2.921146 2.986509 2.856336 2.810498 2.965881 2.832472 2.808428 2.834307 2.815698 2.772137 2.792040 2.711907 2.757706 2.742642 2.711828 2.899056 2.817063 2.767284 2.771982 2.769644 2.805115 2.780920 2.784574 2.779044 2.778375 2.813969 2.845550 2.941459 2.873072 2.896018 2.882394 3.033534 3.319958 3.016079 3.218073 3.328135 3.414979 3.355525 3.293445 4.703656 57.422230 57.420885 57.412043 57.410499 57.409468 57.406726 57.412191 57.401410 57.396329 57.396809 57.390827 57.386994 57.391482 57.377963 57.386711 57.387640 57.399340 57.395128 57.399988 80.071831 105.849369 8.678451711992D+02 PT5146.900S 2018-02-14T06:43:48.000+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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 H 1S|2S|23 H 1S|2S|24 H 1S|2S|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 1.13229 0.85953 0.94010 0.91130 1.28275 1.15857 1.02190 0.47990 0.41210 0.24950 1.15941 0.83092 0.84567 0.79394 1.11725 0.94150 1.00030 0.46194 0.15601 0.23993 1.17435 0.81391 0.71794 0.61782 0.86437 0.86044 0.88208 0.03072 0.07180 0.19076 1.17428 0.81391 0.71792 0.58795 0.87121 0.86450 0.89469 0.00903 0.02919 0.09097 1.17432 0.81391 0.71496 0.63323 0.87648 0.85488 0.88799 0.04267 0.04574 0.12928 1.17435 0.81383 0.71733 0.54707 0.86161 0.85629 0.85829 -0.04387 -0.05913 -0.19056 1.17435 0.81387 0.72013 0.49886 0.86651 0.86500 0.84881 -0.07458 -0.01398 -0.16222 1.17432 0.81400 0.72012 0.57675 0.85846 0.86829 0.89015 -0.00272 0.02429 0.14284 1.17425 0.81409 0.71668 0.65910 0.86974 0.88738 0.91398 0.08189 0.18095 0.21541 1.17428 0.81408 0.71989 0.65991 0.86895 0.89527 0.90268 0.11256 0.16907 0.23721 1.17426 0.81411 0.71906 0.66070 0.87664 0.89096 0.90373 0.09645 0.17294 0.21996 1.17442 0.81399 0.72569 0.60939 0.82579 0.84570 0.89230 0.06593 0.08944 0.21770 1.17426 0.81416 0.72018 0.64080 0.85575 0.90094 0.91676 0.08719 0.17626 0.27323 1.17426 0.81410 0.71855 0.65679 0.87528 0.89108 0.90241 0.09974 0.18276 0.19506 1.17427 0.81412 0.72066 0.66104 0.86923 0.89141 0.90843 0.07739 0.19310 0.20750 1.17429 0.81416 0.72260 0.61731 0.88507 0.85571 0.92117 0.13474 0.10649 0.24593 1.17427 0.81408 0.72097 0.65346 0.88076 0.88748 0.90781 0.09880 0.17815 0.24723 1.17418 0.81415 0.71851 0.74975 0.94230 0.91939 0.87358 0.28457 0.25423 0.16801 1.17419 0.81421 0.72080 0.72650 0.92778 0.92162 0.88217 0.28717 0.26230 0.16045 1.17426 0.81412 0.72424 0.63171 0.88252 0.89552 0.89444 0.09841 0.15033 0.19263 1.17445 0.81404 0.74153 0.57580 0.92330 0.85811 0.76093 0.15919 0.06685 -0.02004 0.51473 0.26623 0.51713 0.24621 0.51404 0.26945 0.51533 0.27328 0.51737 0.27011 0.51800 0.26154 0.51593 0.27327 0.51751 0.28746 0.51786 0.26623 0.51603 0.27627 0.51548 0.25109 0.51899 0.26884 0.51859 0.25282 0.51634 0.28867 0.51576 0.28312 0.51861 0.26735 0.51516 0.25829 0.51634 0.26841 0.51707 0.25750 0.51640 0.27546 0.51348 0.26853 0.51768 0.26285 0.50901 0.22096 0.51994 0.26872 0.51595 0.26498 0.51651 0.24570 0.51734 0.25209 0.51009 0.26645 0.51452 0.29101 0.52004 0.29045 0.51145 0.23141 0.51305 0.23736 0.49991 0.16979 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 O N 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 -0.447933 -0.546849 -0.224171 -0.053659 -0.173459 0.464810 0.463243 -0.066501 -0.513458 -0.553898 -0.528813 -0.260357 -0.559536 -0.510021 -0.517158 -0.477461 -0.563010 -0.898659 -0.877200 -0.458181 -0.054167 0.219039 0.236663 0.216504 0.211395 0.212521 0.220462 0.210799 0.195033 0.215905 0.207696 0.233427 0.212162 0.228589 0.194992 0.201119 0.214042 0.226541 0.215249 0.225428 0.208137 0.217995 0.219473 0.270028 0.211334 0.219073 0.237790 0.230572 0.223460 0.194465 0.189513 0.257141 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0.21039 0.21190 0.21639 0.22232 0.22404 0.22797 0.23338 0.23690 0.23871 0.24688 0.24860 0.25402 0.25576 0.26190 0.27097 0.27671 0.28071 0.28508 0.29481 0.30659 0.30982 0.31319 0.31497 0.32229 0.33418 0.34202 0.34540 0.34946 0.36216 0.36540 0.36600 0.37610 0.38303 0.38508 0.38666 0.39538 0.39867 0.40817 0.41609 0.42473 0.43353 0.43896 0.44230 0.44790 0.45765 0.46110 0.46319 0.46777 0.47327 0.48418 0.49070 0.49588 0.50326 0.51081 0.52085 0.52495 0.52961 0.55039 0.55440 0.55578 0.56731 0.57343 0.59401 0.60330 0.61079 0.61860 0.62156 0.63345 0.64640 0.65744 0.67867 0.69195 0.70386 0.70678 0.74929 0.77898 0.78957 0.79765 0.83670 0.84318 0.85228 0.86689 0.88566 0.89641 0.91165 0.92267 0.92603 0.94604 0.94704 0.97274 0.98030 0.98306 0.99385 1.00107 1.00651 1.01257 1.02256 1.03322 1.04046 1.05106 1.07075 1.08864 1.09217 1.10027 1.10139 1.11848 1.12396 1.12813 1.13992 1.14420 1.15385 1.18067 1.18281 1.18867 1.19514 1.20066 1.21494 1.23252 1.24770 1.25787 1.26103 1.27813 1.28415 1.30936 1.33347 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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 H 1S 2S 23 H 1S 2S 24 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 H 1S|2S|23 H 1S|2S|24 H 1S|2S|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 1.13237 0.85945 0.94457 0.92887 1.24012 1.14626 1.04376 0.44979 0.41763 0.29378 1.15928 0.83111 0.83009 0.77491 1.08829 0.96670 1.02851 0.41928 0.21334 0.28116 1.17438 0.81392 0.71767 0.63246 0.85835 0.85487 0.88331 0.01293 0.07139 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0.62388 0.87809 0.85280 0.91523 0.14288 0.11396 0.23260 1.17430 0.81410 0.72046 0.65368 0.87228 0.87809 0.91093 0.10117 0.16899 0.25613 1.17422 0.81418 0.71881 0.75110 0.93665 0.91251 0.86676 0.27348 0.25814 0.17049 1.17423 0.81424 0.71972 0.73438 0.92000 0.91524 0.87729 0.27982 0.25349 0.16670 1.17428 0.81413 0.72509 0.63471 0.87758 0.89745 0.88865 0.09895 0.15080 0.18209 1.17449 0.81405 0.73912 0.59441 0.91335 0.85120 0.75738 0.16014 0.07214 -0.01685 0.51461 0.29580 0.51815 0.24667 0.51578 0.28105 0.51749 0.28721 0.51723 0.26723 0.51717 0.26771 0.51352 0.28953 0.51467 0.28946 0.51667 0.26919 0.51369 0.28913 0.51893 0.25468 0.51722 0.27391 0.51623 0.25888 0.51443 0.29656 0.51472 0.28221 0.51750 0.27689 0.51502 0.25918 0.51497 0.27779 0.51579 0.26173 0.51473 0.28241 0.51222 0.27347 0.51369 0.26802 0.50874 0.23065 0.51486 0.27610 0.51075 0.27836 0.51393 0.25342 0.51330 0.25929 0.51239 0.26474 0.51393 0.29601 0.52013 0.29006 0.50270 0.23327 0.50341 0.23463 0.49219 0.17840 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 O N 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 -0.456616 -0.592684 -0.167316 -0.100235 -0.146568 0.424005 0.454335 -0.040705 -0.520181 -0.533991 -0.501174 -0.223472 -0.544166 -0.499594 -0.502113 -0.470305 -0.550146 -0.876343 -0.855104 -0.443729 -0.059442 0.189585 0.235176 0.203168 0.195304 0.215537 0.215118 0.196947 0.195872 0.214134 0.197172 0.226384 0.208869 0.224887 0.189010 0.203067 0.205612 0.225798 0.207242 0.222479 0.202862 0.214305 0.218293 0.260607 0.209046 0.210886 0.232653 0.227407 0.222868 0.190059 0.189802 0.264027 0.261954 0.329413 0.00000 5.44454296e-01 -4.24573697e-01 -6.86089669e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3839 -1.0792 -0.1744 1.7635 -136.8646 -130.7742 -128.3864 -11.3756 5.7405 1.1483 -4.8562 1.2342 3.6220 -11.3756 5.7405 1.1483 131.8132 8.9804 11.8886 -22.3341 -35.2913 -40.2849 8.6488 -3.2011 7.2821 12.0132 -8134.0003 -1536.5660 -696.9966 -259.7206 130.7783 -44.1050 2.1908 -49.8390 7.4992 -1540.4484 -1331.9879 -371.2290 9.1294 5.4992 0.7548 0 -872.5936119 4.799E-9 3.149E-5 -3.6104734,0.917599,2.6928743,-8.4574493,4.2679468,0.853709 C01 [X(C19H33N1O1)] 0.5444543 -0.4245737 -0.068609 @ -0.000114482 -0.000002228 0.000057198 -0.000043382 0.000043784 -0.000036614 -0.000034647 0.000023220 -0.000046123 0.000007484 0.000008190 0.000075430 0.000026170 0.000025554 -0.000065843 0.000004533 0.000044746 -0.000023822 0.000051018 0.000009710 -0.000002315 0.000031786 -0.000061410 -0.000031413 0.000071279 -0.000012759 0.000030346 -0.000039744 -0.000045624 -0.000005035 -0.000008609 0.000012621 -0.000047312 -0.000008039 0.000048052 -0.000007733 0.000023987 0.000005769 0.000081361 0.000017418 0.000004439 0.000011940 -0.000002813 0.000020121 -0.000010212 -0.000040262 0.000027851 -0.000056211 -0.000013542 -0.000076560 0.000034886 0.000041071 0.000024267 0.000070322 0.000024467 -0.000036648 0.000007284 -0.000029358 0.000013536 0.000062003 0.000070009 0.000089426 -0.000046130 -0.000013938 -0.000023680 0.000018272 0.000000415 0.000014105 -0.000045303 -0.000024190 -0.000008184 0.000049344 -0.000008254 -0.000002470 0.000006174 -0.000027579 -0.000012706 0.000010858 0.000002028 -0.000018377 -0.000000764 0.000004245 -0.000025726 0.000016264 -0.000002497 -0.000025458 0.000001270 0.000014843 0.000008094 -0.000018309 -0.000009000 0.000007999 -0.000001710 0.000018937 -0.000043252 0.000002373 -0.000019855 0.000029852 -0.000056603 0.000019934 0.000027864 -0.000031247 0.000003655 0.000007205 -0.000008575 -0.000017546 -0.000001097 -0.000014241 0.000002307 -0.000020094 0.000035347 0.000002342 -0.000015364 0.000008976 0.000002783 0.000021846 0.000014788 -0.000003918 -0.000014686 0.000021916 -0.000005316 0.000004451 -0.000024612 -0.000032987 0.000015719 -0.000017893 -0.000014845 0.000004248 -0.000003415 0.000026831 0.000001189 -0.000008065 -0.000007865 0.000000580 -0.000012040 -0.000034682 0.000009702 0.000003156 0.000027997 0.000011037 0.000010435 -0.000010993 0.000033772 -0.000008002 0.000009635 -0.000009374 -0.000014360 -0.000013516 -0.000019769 -0.000020937 -0.000022603 0.000000517 0.000015713 0.000024609 -0.000016132 0.000056467 0.000011446 -0.000061295 -0.000004800 0.000063236 -0.000046573 -0.000032484 258.20939999999985 AuxInfo=1/0/N:18,19,14,11,13,16,20,9,15,10,17,8,21,4,5,3,12,6,7,2,1/rA:54ONCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5;s6;s3;s7s9;s4;s2s7;s5;s8s11;s6;s12s13;s8;s6;s7;s15;s1s17s20;s3;s4;s5;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s2;s2;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000254485 EM64L-G09RevD.01 14-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 156 C1[X(C19H33NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 258.20939999999985 0 1 AuxInfo=1/0/N:18,19,14,11,13,16,20,9,15,10,17,8,21,4,5,3,12,6,7,2,1/rA:54ONCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5;s6;s3;s7s9;s4;s2s7;s5;s8s11;s6;s12s13;s8;s6;s7;s15;s1s17s20;s3;s4;s5;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s2;s2;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2208.inp" -scrdir="/scratch/" chk=000254485-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 000254485 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 16 14 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 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000149 0.000043 0.009717 0.003153 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.544916e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1898.0299325263 276 636 276 81 81 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 54 54 54 1.00e+00 60 F C19H33NO 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 0 258.20939999999985 AuxInfo=1/0/N:18,19,14,11,13,16,20,9,15,10,17,8,21,4,5,3,12,6,7,2,1/rA:54ONCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5;s6;s3;s7s9;s4;s2s7;s5;s8s11;s6;s12s13;s8;s6;s7;s15;s1s17s20;s3;s4;s5;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s2;s2;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7645040 0.1645159 0.1494765 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= 18528 NPrTT= 91491 LenC2= 16703 LenP2D= 53239. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 7.14D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 267 267 267 267 267 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -872.071595428266 -872.197069843646 -0.125474415380 -872.581523083573 -0.384453239927 -872.586063823411 -0.004540739837 -872.592911862578 -0.006848039168 -872.593115852759 -0.000203990180 -872.593137032225 -0.000021179466 -872.593620143662 -0.000483111437 -872.593621158905 -0.000001015243 -872.593621221847 -0.000000062942 -872.593621399618 -0.000000177771 -872.593621404193 -0.000000004576 -872.593621404517 -0.000000000323 -872.593621404583 -0.000000000066 -872.593621404586 -0.000000000003 -872.593621405 15 8.678451271546e+02 -5.824305438760e+03 2.185836757675e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=741510445. IVT= 250966 IEndB= 250966 NGot= 939524096 MDV= 208640480 LenX= 208640480 LenY= 208563863 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 54. Will process 55 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111 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= 939523276 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=741275012. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 165 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 162 vectors produced by pass 0 Test12= 1.58D-14 1.00D-09 XBig12= 1.83D+02 1.69D+00. AX will form 162 AO Fock derivatives at one time. 162 vectors produced by pass 1 Test12= 1.58D-14 1.00D-09 XBig12= 1.30D+01 3.23D-01. 162 vectors produced by pass 2 Test12= 1.58D-14 1.00D-09 XBig12= 2.07D-02 8.71D-03. 162 vectors produced by pass 3 Test12= 1.58D-14 1.00D-09 XBig12= 4.75D-06 1.12D-04. 68 vectors produced by pass 4 Test12= 1.58D-14 1.00D-09 XBig12= 3.45D-10 1.54D-06. 3 vectors produced by pass 5 Test12= 1.58D-14 1.00D-09 XBig12= 2.29D-14 1.52D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 719 with 165 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 202.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 245.305 2.175 192.652 -1.095 0.811 168.572 328.940 3.059 322.112 -0.152 -0.614 321.742 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7333.200S 2018-02-14T07:14:40.000+01:00 -18.75047 -13.96240 -9.94349 -9.91290 -9.89721 -9.88978 -9.88927 -9.88822 -9.88625 -9.88534 -9.88451 -9.88269 -9.88188 -9.88079 -9.88021 -9.87961 -9.87925 -9.87822 -9.87644 -9.87334 -9.86132 -0.91576 -0.79901 -0.76868 -0.74602 -0.70878 -0.70145 -0.67710 -0.66653 -0.64297 -0.62889 -0.60077 -0.59750 -0.58950 -0.55701 -0.53895 -0.53050 -0.50576 -0.49375 -0.48423 -0.46655 -0.45196 -0.44369 -0.43705 -0.42058 -0.41311 -0.40389 -0.39811 -0.38852 -0.38773 -0.38462 -0.36499 -0.35880 -0.35452 -0.34797 -0.34582 -0.34175 -0.33642 -0.33111 -0.32427 -0.31786 -0.31440 -0.30736 -0.30210 -0.29543 -0.29223 -0.28925 -0.28829 -0.28274 -0.27500 -0.27354 -0.27053 -0.26347 -0.25992 -0.25521 -0.24752 -0.24674 -0.22952 -0.22285 -0.20845 -0.16244 0.04523 0.06232 0.08079 0.08363 0.08480 0.08667 0.09368 0.09513 0.10547 0.10947 0.11438 0.11715 0.12433 0.12641 0.12720 0.13393 0.13499 0.13760 0.14229 0.14599 0.15028 0.15103 0.15670 0.15829 0.16561 0.16625 0.16912 0.17671 0.18000 0.18239 0.18636 0.18760 0.19403 0.19538 0.20389 0.20509 0.21039 0.21190 0.21639 0.22232 0.22404 0.22797 0.23338 0.23690 0.23871 0.24688 0.24860 0.25402 0.25576 0.26190 0.27097 0.27672 0.28071 0.28508 0.29481 0.30659 0.30982 0.31319 0.31497 0.32229 0.33418 0.34202 0.34540 0.34945 0.36216 0.36540 0.36600 0.37610 0.38303 0.38508 0.38666 0.39537 0.39867 0.40817 0.41609 0.42473 0.43353 0.43896 0.44230 0.44790 0.45764 0.46110 0.46319 0.46777 0.47327 0.48418 0.49070 0.49588 0.50326 0.51081 0.52085 0.52495 0.52961 0.55038 0.55440 0.55578 0.56731 0.57343 0.59401 0.60330 0.61079 0.61861 0.62156 0.63344 0.64640 0.65744 0.67867 0.69196 0.70386 0.70678 0.74929 0.77898 0.78957 0.79766 0.83669 0.84317 0.85228 0.86689 0.88566 0.89641 0.91165 0.92267 0.92603 0.94604 0.94704 0.97273 0.98030 0.98306 0.99386 1.00106 1.00651 1.01257 1.02256 1.03323 1.04046 1.05106 1.07074 1.08864 1.09216 1.10027 1.10139 1.11848 1.12396 1.12813 1.13992 1.14420 1.15385 1.18066 1.18281 1.18867 1.19514 1.20066 1.21494 1.23252 1.24770 1.25787 1.26103 1.27813 1.28415 1.30936 1.33347 1.33909 1.35824 1.38877 1.42036 1.45561 1.47481 1.50339 1.55720 1.59863 1.63065 1.64739 1.69454 1.76625 22.44018 22.52516 22.57763 22.60843 22.62052 22.62876 22.63512 22.65587 22.66302 22.68384 22.69491 22.70418 22.70907 22.72137 22.72926 22.74915 22.76881 22.78489 22.80689 31.53756 41.52331 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 O N 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 -0.456610 -0.592691 -0.167155 -0.100441 -0.146606 0.423895 0.454308 -0.040648 -0.520140 -0.534057 -0.501120 -0.223406 -0.544157 -0.499653 -0.502098 -0.470292 -0.550122 -0.876340 -0.855069 -0.443678 -0.059499 0.189579 0.235247 0.203176 0.195299 0.215523 0.215105 0.196955 0.195881 0.214132 0.197172 0.226370 0.208875 0.224894 0.189014 0.203083 0.205613 0.225800 0.207239 0.222478 0.202861 0.214298 0.218289 0.260592 0.209052 0.210882 0.232650 0.227408 0.222863 0.190042 0.189811 0.264028 0.261956 0.329414 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 O N C C C C C C C C C C C C C C C C C C C -0.127197 -0.066708 0.022424 0.134807 0.056570 0.423895 0.454308 0.154651 -0.089511 -0.141221 -0.089816 0.002963 -0.110388 -0.107556 -0.070685 -0.040576 -0.132963 -0.188407 -0.184129 -0.030773 0.130312 0.00000 5.46247786e-01 4.21267460e-01 7.52703241e-02 2.45304523e+02 2.17530528e+00 1.92651966e+02 -1.09464483e+00 8.11005281e-01 1.68572149e+02 -0.0005 -0.0004 -0.0003 3.0256 16.3602 22.9666 43.7684 75.8465 102.5394 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 43.7312 75.6092 102.5154 110.2108 125.5753 137.1121 151.4931 171.2070 191.8223 213.3056 222.1860 236.0610 262.2302 266.2028 278.0478 284.5162 292.4310 306.5423 319.6383 327.6129 359.7911 361.8212 380.1186 390.4294 404.5296 425.7782 440.0714 461.4417 482.0303 492.1723 522.4077 523.6254 543.6351 549.6147 576.2783 621.6273 643.9721 666.5354 710.5830 718.3648 784.1107 802.4969 819.2765 823.0352 830.1731 847.7626 880.7422 885.3089 900.4791 912.5495 926.6389 932.5556 954.3075 958.3572 977.1504 984.3272 997.1205 1000.6452 1006.5047 1019.3116 1025.3579 1034.6055 1056.5967 1065.0832 1082.7463 1089.2648 1096.6388 1102.9044 1113.3468 1121.4236 1129.4398 1138.5225 1142.6385 1155.1799 1159.5012 1171.8668 1180.0380 1187.0798 1200.1351 1212.1825 1221.3978 1231.2077 1233.0230 1242.8796 1244.6718 1255.4943 1262.0501 1277.1440 1280.2051 1287.1250 1290.0580 1305.1760 1306.8988 1321.2919 1324.5303 1328.6524 1330.9018 1331.3424 1336.7139 1342.0300 1343.2949 1350.5226 1357.0127 1359.3033 1365.6114 1375.1512 1381.7546 1390.8473 1392.5193 1454.4382 1456.5614 1460.9110 1464.3305 1464.6338 1467.9134 1471.1864 1473.8746 1478.4168 1484.0578 1491.3227 1496.6662 1503.6185 1633.0061 2890.4045 2897.7210 2932.2210 2942.0488 2942.9466 2943.8361 2957.7173 2960.9204 2963.7697 2971.5181 2975.7935 2978.0324 2982.7478 2983.2228 2986.8124 2995.0410 3000.1844 3004.1366 3010.6383 3021.0517 3026.0729 3037.1070 3038.7938 3042.9843 3056.1531 3059.5516 3071.2295 3072.0021 3077.5412 3087.5807 3449.6454 3558.0864 3580.9784 3.9091 3.1058 4.2627 3.2281 2.3537 2.2328 3.1179 1.4235 1.6926 2.6781 1.6610 2.4050 2.3634 2.2626 1.3363 1.1244 1.8567 2.1919 2.4389 2.3451 2.4873 2.3221 2.1781 2.5726 2.6603 3.5103 2.8950 3.7089 2.7403 2.6153 1.8421 2.8765 2.4988 1.8768 3.5771 2.4262 3.0242 2.1290 2.4146 2.6699 2.5184 2.2598 1.9535 1.8785 1.6020 2.0867 2.2438 2.2589 1.8367 2.0589 2.1011 2.0330 1.8343 1.9303 2.3908 2.0475 2.1603 2.0661 2.0319 1.8201 1.9631 1.6564 1.9024 2.1923 2.2495 1.7516 2.1549 2.2189 2.3542 1.9272 1.9667 1.4327 1.5051 1.6333 2.0905 1.8669 1.5724 2.0255 1.7222 1.4590 1.5584 1.3882 1.3177 1.3435 1.4608 1.4826 1.3504 1.5227 1.5376 1.4040 1.3706 1.4007 1.2973 1.4058 1.3520 1.3452 1.3438 1.3965 1.5022 1.4268 1.4373 1.4880 1.4115 1.5070 1.3899 1.3443 1.5487 1.2153 1.2195 1.0862 1.0822 1.0768 1.0779 1.0836 1.0749 1.0898 1.0846 1.0750 1.0700 1.0761 1.0623 1.0530 1.0983 1.0815 1.0795 1.0809 1.0601 1.0804 1.0671 1.0823 1.0788 1.0641 1.0618 1.0387 1.0619 1.0621 1.0556 1.0491 1.0660 1.0685 1.0877 1.0980 1.0998 1.1003 1.0988 1.1003 1.0998 1.1010 1.0972 1.1004 1.0972 1.0977 1.0985 1.0442 1.0661 1.0979 0.0044 0.0105 0.0264 0.0231 0.0219 0.0247 0.0422 0.0246 0.0367 0.0718 0.0483 0.0790 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