Gaussian 09 GINC-KIMIK2031 CBGUSER 000245006 EM64L-G09RevD.01 23-Jan-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 310.2408999999998 0 1 AuxInfo=1/0/N:25,22,19,20,9,18,12,14,10,23,24,13,11,21,16,6,5,17,15,8,7,4,3,2,1/CRV:1.3,14.3/rA:58OONCCCCCCCCCCCCCCCCCC3CCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s6;s7s9;s3s4;s4;s5;s7;s1s3s8;s13;s2s7;s8;s12s18;s14s16;s16s17;s8;s3;s1s23;s21;s5;s6;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s18;s19;s19;s20;s20;s22;s22;s22;s23;s23;s24;s24;s2;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23529.inp" -scrdir="/scratch/" chk=000245006.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 000245006 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 16 16 14 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 15.9949146 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 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 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 15 16 16 16 17 17 18 18 18 19 19 20 20 21 22 22 22 23 23 23 24 24 25 25 15 24 17 56 11 15 23 5 6 11 12 7 13 26 8 9 27 10 14 17 15 18 22 10 28 29 30 31 32 33 19 34 35 16 36 37 20 38 39 40 20 21 41 21 42 19 43 44 45 46 47 48 25 49 50 51 24 52 53 54 55 57 58 1.4728 1.445 1.4425 0.9844 1.4966 1.4861 1.5033 1.5618 1.5545 1.5481 1.5542 1.5593 1.5481 1.126 1.5506 1.5358 1.1186 1.5389 1.548 1.5723 1.5487 1.553 1.537 1.5293 1.1088 1.1075 1.1135 1.1068 1.1147 1.1201 1.5317 1.1058 1.1074 1.5454 1.1052 1.105 1.5391 1.1123 1.1036 1.1182 1.5454 1.5156 1.1117 1.5178 1.1122 1.5312 1.1068 1.1057 1.1065 1.1103 1.105 1.1036 1.3303 1.0934 1.095 1.1009 1.5449 1.1036 1.1105 1.1004 1.1 1.0825 1.0781 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A131 15 17 11 11 15 5 5 5 6 6 11 4 4 4 7 7 13 4 4 4 8 8 9 5 5 5 10 10 14 6 6 6 15 15 18 6 6 6 10 10 28 7 7 7 9 9 30 3 3 3 4 4 32 4 4 4 19 19 34 5 5 5 16 16 36 7 7 7 20 20 38 1 1 1 3 3 8 13 13 13 20 20 21 2 2 2 7 7 21 8 8 8 19 19 43 12 12 12 18 18 45 14 14 14 16 16 47 16 16 17 8 8 8 49 49 50 3 3 3 24 24 52 1 1 1 23 23 54 21 21 57 1 2 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 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 24 56 15 23 23 6 11 12 11 12 12 7 13 26 13 26 26 8 9 27 9 27 27 10 14 17 14 17 17 15 18 22 18 22 22 10 28 29 28 29 29 9 30 31 30 31 31 4 32 33 32 33 33 19 34 35 34 35 35 16 36 37 36 37 37 20 38 39 38 39 39 3 8 40 8 40 40 20 21 41 21 41 41 7 21 42 21 42 42 19 43 44 43 44 44 18 45 46 45 46 46 16 47 48 47 48 48 17 25 25 49 50 51 50 51 51 24 52 53 52 53 53 23 54 55 54 55 55 57 58 58 108.2861 109.9381 117.1603 111.192 103.7249 108.753 110.9761 107.0232 110.4885 108.6132 110.8793 116.2065 113.3542 105.7108 109.0469 104.949 106.7463 108.9572 111.2259 108.0839 113.2136 107.3969 107.764 112.0502 112.2551 106.2467 111.0968 109.1589 105.6694 111.677 108.2815 111.6751 108.5332 108.2083 108.3695 111.0692 110.0931 110.1008 111.3049 109.3896 104.6967 113.227 109.0746 110.1313 109.1326 109.5376 105.4373 115.8453 105.4822 111.2384 109.1309 108.0727 106.6701 113.4342 109.7662 109.203 109.0821 109.2451 105.8287 110.5104 109.5282 111.5275 109.6738 109.3734 106.1253 110.8315 109.0424 110.358 110.2903 110.4393 105.7505 106.1365 108.3578 105.2816 117.8304 107.6269 110.8143 109.0798 108.1883 109.9456 108.3507 109.9958 111.2248 112.1089 106.0745 106.779 109.5141 111.1009 111.1419 112.5586 108.8713 110.0739 109.8007 109.6697 105.6298 112.1945 109.5896 109.5943 109.6775 109.8924 105.6849 109.858 110.5293 110.5748 109.7852 109.9366 106.094 111.8227 124.9269 123.2501 111.7828 111.7601 110.8494 107.8018 107.959 106.4475 105.867 112.7244 107.2618 112.8491 111.3401 106.7326 106.0014 106.9706 105.3883 113.3644 114.0045 110.4346 122.4864 123.9983 113.498 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 24 24 24 15 15 15 56 56 56 15 15 15 23 23 23 11 11 11 23 23 23 11 11 11 15 15 15 6 6 6 11 11 11 12 12 12 5 5 5 11 11 11 12 12 12 5 5 5 6 6 6 12 12 12 5 5 5 6 6 6 11 11 11 4 4 4 13 13 13 26 26 26 4 4 4 7 7 7 26 26 26 4 4 4 9 9 9 27 27 27 4 4 4 8 8 8 27 27 27 5 5 5 14 14 14 17 17 17 5 5 5 10 10 10 17 17 17 5 5 5 10 10 10 14 14 14 6 6 6 18 18 18 22 22 22 6 6 6 15 15 15 22 22 22 6 6 6 15 15 15 18 18 18 6 6 6 28 28 28 29 29 29 4 4 4 34 34 34 35 35 35 5 5 5 36 36 36 37 37 37 7 7 7 38 38 38 39 39 39 13 13 13 21 21 21 41 41 41 13 13 20 20 41 41 2 2 7 7 42 42 8 8 8 43 43 43 44 44 44 16 16 17 17 3 3 3 52 52 52 53 53 53 1 1 1 1 1 1 2 2 2 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 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 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 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 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 21 21 21 21 23 23 23 23 23 23 23 23 23 15 15 15 24 24 24 17 17 17 11 11 11 11 11 11 15 15 15 15 15 15 23 23 23 23 23 23 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 22 22 22 22 22 22 22 22 22 10 10 10 10 10 10 10 10 10 19 19 19 19 19 19 19 19 19 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 19 19 19 19 19 19 19 19 19 25 25 25 25 24 24 24 24 24 24 24 24 24 3 8 40 23 54 55 7 21 42 4 32 33 4 32 33 1 8 40 1 8 40 24 52 53 24 52 53 7 13 26 7 13 26 7 13 26 8 9 27 8 9 27 8 9 27 3 32 33 3 32 33 3 32 33 19 34 35 19 34 35 19 34 35 10 14 17 10 14 17 10 14 17 16 36 37 16 36 37 16 36 37 15 18 22 15 18 22 15 18 22 10 28 29 10 28 29 10 28 29 9 30 31 9 30 31 9 30 31 20 38 39 20 38 39 20 38 39 2 21 42 2 21 42 2 21 42 1 3 40 1 3 40 1 3 40 19 43 44 19 43 44 19 43 44 49 50 51 49 50 51 49 50 51 7 30 31 7 30 31 7 30 31 18 45 46 18 45 46 18 45 46 20 21 41 20 21 41 20 21 41 16 47 48 16 47 48 16 47 48 14 47 48 14 47 48 14 47 48 17 25 17 25 17 25 16 25 16 25 16 25 12 45 46 12 45 46 12 45 46 57 58 57 58 1 54 55 1 54 55 1 54 55 -27.4719 -154.9221 86.472 11.1322 -110.1236 132.3216 41.0447 160.5351 -80.8495 -34.4039 -155.2034 89.5191 -153.4115 85.789 -29.4885 -90.8284 30.7383 156.8492 32.0968 153.6635 -80.2256 101.8298 -21.9981 -139.1915 -24.9452 -148.7732 94.0334 49.2977 176.7945 -66.6229 -72.4407 55.0561 171.6387 166.457 -66.0461 50.5364 178.0947 -56.4192 61.6888 -59.8703 65.6158 -176.2762 61.9537 -172.5602 -54.4522 170.1785 -71.007 44.6245 49.4606 168.2751 -76.0934 -71.0176 47.7969 163.4285 -172.3229 65.375 -50.2245 -55.0716 -177.3737 67.0268 66.5135 -55.7885 -171.3881 -44.8762 80.9522 -164.0101 -174.4708 -48.6424 66.3952 71.47 -162.7016 -47.6639 -143.6422 95.4226 -21.7515 -12.4984 -133.4337 109.3922 100.3857 -20.5496 -137.7236 56.0084 -63.4333 177.3281 -68.3139 172.2444 53.0058 172.8528 53.4111 -65.8275 61.1731 -62.5737 -177.5055 -175.7489 60.5042 -54.4276 -57.1278 179.1253 64.1935 46.7666 -74.9542 169.7856 -79.6922 158.587 43.3269 164.1717 42.4509 -72.8093 59.4366 -62.1536 -177.8988 -174.2178 64.192 -51.5532 -55.9517 -177.5419 66.7129 62.9496 -54.5049 -177.6606 -58.0618 -175.5163 61.3279 -177.6141 64.9314 -58.2243 78.335 -42.0836 -166.6262 -162.3722 77.2092 -47.3334 -44.9737 -165.3923 70.0651 57.7766 -64.205 -179.549 -63.6251 174.3932 59.0493 179.0794 57.0978 -58.2462 50.394 171.3253 -70.1041 173.7039 -65.3649 53.2058 -68.7924 52.1388 170.7095 -55.7804 65.9079 -179.1269 67.272 -171.0397 -56.0745 -177.5178 -55.8295 59.1357 49.528 171.615 -72.8363 172.2088 -65.7042 49.8445 -72.5471 49.5399 165.0887 66.2697 -51.3951 -173.0374 -172.8817 69.4535 -52.1888 -56.8809 -174.5457 63.8119 -5.3194 115.9824 -126.8404 115.5349 -123.1633 -5.986 -127.9368 -6.635 110.5422 -55.4094 -177.1564 66.4927 62.1529 -59.5942 -175.945 -176.0715 62.1814 -54.1694 64.4808 -115.3492 -53.6505 126.5195 -174.6688 5.5013 -130.5058 49.3275 -9.3297 170.5037 113.8018 -66.3648 -50.7179 -172.7548 71.477 70.736 -51.3009 -167.0691 -173.6191 64.344 -51.4241 178.2297 -0.1574 -1.5816 -179.9687 8.899 125.9417 -106.5619 132.6486 -110.3087 17.1877 -107.3484 9.6942 137.1906 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 348 348 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 58 58 58 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= 23436 NPrTT= 117027 LenC2= 21479 LenP2D= 68216. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 7.24D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 348 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00082 0.00212 0.00281 0.00409 0.00493 0.00571 0.00592 0.00631 0.00741 0.00883 0.01000 0.01060 0.01191 0.01560 0.01946 0.02101 0.02243 0.02567 0.02605 0.02981 0.03013 0.03047 0.03229 0.03336 0.03638 0.03753 0.03824 0.03910 0.03967 0.03982 0.04091 0.04239 0.04316 0.04567 0.04613 0.04708 0.04758 0.04811 0.04868 0.04875 0.04953 0.05052 0.05110 0.05190 0.05296 0.05315 0.05384 0.05390 0.05407 0.05520 0.05562 0.05588 0.05646 0.05819 0.05945 0.06084 0.06276 0.06746 0.07166 0.07472 0.07560 0.07604 0.07714 0.07750 0.07909 0.08004 0.08060 0.08124 0.08182 0.08187 0.08380 0.08448 0.08525 0.08574 0.08732 0.08865 0.08893 0.09041 0.09270 0.09534 0.09797 0.10128 0.10297 0.11109 0.11228 0.11531 0.12185 0.12390 0.12635 0.13780 0.14434 0.14788 0.15168 0.15770 0.15953 0.16004 0.16009 0.16021 0.16118 0.16612 0.17909 0.18254 0.18675 0.20921 0.21315 0.22385 0.23982 0.24696 0.24758 0.24988 0.25301 0.25552 0.25783 0.26216 0.26286 0.27035 0.27224 0.27635 0.27747 0.27890 0.28192 0.28611 0.28722 0.28796 0.28968 0.29364 0.29659 0.29897 0.30354 0.30707 0.31093 0.31459 0.31711 0.31755 0.31889 0.32128 0.32257 0.32345 0.32402 0.32444 0.32564 0.32807 0.32865 0.32888 0.32934 0.32951 0.32977 0.33024 0.33048 0.33063 0.33131 0.33167 0.33236 0.33276 0.33322 0.33391 0.33600 0.33667 0.33689 0.34235 0.34400 0.34657 0.35705 0.36180 0.37888 0.39521 0.50643 0.59257 RFO step: Lambda=-1.66666247D-07. 1 2 0.00059923 0.00000061 0.00000059 0.00000039 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 A131 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 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 2.90006 2.79890 2.79609 1.87395 2.82758 2.75659 2.81341 2.97968 2.96173 2.93934 2.95897 2.96571 2.96762 2.10019 2.95846 2.92495 2.10756 2.92302 2.94733 2.97240 2.91616 2.95735 2.92540 2.91721 2.08704 2.08883 2.10307 2.09782 2.08900 2.09893 2.92423 2.09378 2.09871 2.94408 2.08733 2.09088 2.94901 2.08449 2.09686 2.10111 2.93984 2.87296 2.08997 2.89237 2.10736 2.92122 2.09761 2.09544 2.09468 2.08458 2.08885 2.09305 2.55869 2.09137 2.09171 2.08097 2.97393 2.08251 2.08823 2.09048 2.09098 2.07015 2.07241 1.83790 1.88916 2.02899 1.97013 1.79514 1.91138 1.96050 1.86296 1.89677 1.88848 1.94232 2.05025 2.00253 1.81391 1.91242 1.79750 1.86211 1.90971 1.95923 1.85975 2.01781 1.84807 1.85838 1.93194 1.99298 1.85922 1.93999 1.92633 1.80725 1.94624 1.87820 1.95856 1.89058 1.89911 1.88908 1.92778 1.93220 1.91315 1.94517 1.89866 1.84471 1.97698 1.90838 1.91216 1.87322 1.92399 1.86541 1.98510 1.85385 1.92698 1.91721 1.90756 1.86913 2.01135 1.91397 1.86730 1.90929 1.89864 1.85667 1.92686 1.92370 1.95083 1.91238 1.88549 1.86300 1.93634 1.94037 1.87855 1.94350 1.91862 1.84304 1.83830 1.94548 1.84046 2.02932 1.89116 1.90870 1.88575 1.88568 1.92008 1.91753 1.92693 1.92696 1.99237 1.87670 1.89370 1.91079 1.86911 1.92097 1.99143 1.86739 1.90994 1.91462 1.91680 1.85850 1.95339 1.90625 1.90947 1.90916 1.90866 1.87526 1.90510 1.93221 1.93619 1.92421 1.89707 1.86865 1.96577 2.17758 2.13919 1.92393 1.92676 1.94985 1.88034 1.90342 1.87761 1.82263 1.93372 1.90789 1.97898 1.92416 1.89511 1.83629 1.91673 1.88557 1.95022 1.96661 1.90605 2.11773 2.11954 2.04546 -0.51375 -2.72923 1.48446 0.10185 -1.99949 2.20637 1.20145 -2.95833 -0.88113 -0.80784 -2.91869 1.34385 -2.87630 1.29603 -0.72462 -1.43978 0.72357 2.88068 0.72204 2.88538 -1.24069 1.55401 -0.58264 -2.67044 -0.64629 -2.78295 1.41245 0.80236 3.08769 -1.16902 -1.30693 0.97840 3.00488 2.84290 -1.15495 0.87153 3.10711 -0.91143 1.11649 -1.02856 1.23608 -3.01918 1.08271 -2.93582 -0.90790 3.07424 -1.13395 0.91200 0.95657 3.03156 -1.20568 -1.12125 0.95374 2.99969 -2.98386 1.13619 -0.87057 -0.92819 -3.09133 1.18510 1.15457 -1.00856 -3.01532 -0.78357 1.42143 -2.87819 -3.10952 -0.90452 1.07904 1.19697 -2.88122 -0.89765 -2.42413 1.74392 -0.32491 -0.07393 -2.18906 2.02530 1.86048 -0.25465 -2.32348 0.95331 -1.11773 3.08906 -1.27902 2.93312 0.85672 2.95146 0.88042 -1.19598 1.04229 -1.12076 3.13412 -3.03340 1.08673 -0.94157 -0.98646 3.13368 1.10537 0.87108 -1.21707 3.02711 -1.36312 2.83192 0.79291 2.92505 0.83690 -1.20211 0.85096 -1.32195 2.95069 3.05176 0.87885 -1.13169 -1.16320 2.94707 0.93653 1.06970 -1.03481 -3.11709 -1.02854 -3.13305 1.06786 -3.10619 1.07249 -1.00979 1.30738 -0.79961 -2.94761 -2.91217 1.26403 -0.88397 -0.86218 -2.96917 1.16601 0.99435 -1.12664 -3.13356 -1.11209 3.05011 1.04318 3.11469 0.99370 -1.01322 0.90988 2.98523 -1.20940 3.07214 -1.13570 0.95286 -1.16011 0.91523 3.00379 -1.02170 1.08646 3.11196 1.13386 -3.04117 -1.01566 -3.12223 -1.01407 1.01143 0.80166 2.91841 -1.31665 2.96726 -1.19918 0.84894 -1.29452 0.82222 2.87034 1.09223 -0.98152 -3.08624 -3.06911 1.14033 -0.96439 -1.04578 -3.11953 1.05894 0.17916 2.30031 -1.91081 2.35030 -1.81174 0.26033 -1.89660 0.22455 2.29661 -1.15038 3.00681 0.96358 0.90299 -1.22301 3.01696 3.03236 0.90637 -1.13685 1.04938 -2.05456 -1.00404 2.17521 -3.13339 0.04585 -2.19798 0.90691 -0.02445 3.08044 2.02556 -1.15273 -0.83257 -2.94764 1.28621 1.26210 -0.85297 -2.90230 -2.98414 1.18398 -0.86535 3.08462 -0.02369 -0.01574 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-1.02855 -3.13293 1.06791 -3.10620 1.07260 -1.00974 1.30807 -0.79915 -2.94740 -2.91150 1.26445 -0.88379 -0.86157 -2.96880 1.16615 0.99442 -1.12661 -3.13352 -1.11216 3.04999 1.04308 3.11469 0.99366 -1.01325 0.90959 2.98501 -1.20964 3.07207 -1.13569 0.95284 -1.16030 0.91512 3.00365 -1.02189 1.08622 3.11181 1.13376 -3.04132 -1.01573 -3.12229 -1.01418 1.01141 0.80130 2.91808 -1.31707 2.96682 -1.19958 0.84845 -1.29504 0.82174 2.86977 1.09221 -0.98157 -3.08659 -3.06909 1.14031 -0.96471 -1.04578 -3.11956 1.05861 0.17948 2.30061 -1.91046 2.35051 -1.81155 0.26057 -1.89629 0.22484 2.29696 -1.15067 3.00652 0.96327 0.90280 -1.22319 3.01675 3.03225 0.90626 -1.13698 1.04936 -2.05442 -1.00396 2.17544 -3.13318 0.04622 -2.19796 0.90678 -0.02442 3.08032 2.02557 -1.15287 -0.83240 -2.94753 1.28644 1.26234 -0.85279 -2.90201 -2.98395 1.18411 -0.86511 3.08456 -0.02375 -0.01562 -3.12394 0.33161 2.41065 -1.71869 2.43853 -1.76563 0.38822 -1.71565 0.36338 2.51723 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000202 0.000013 0.005717 0.000599 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.328508e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 1 1 2 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 15 16 16 16 17 17 18 18 18 19 19 20 20 21 22 22 22 23 23 23 24 24 25 25 15 24 17 56 11 15 23 5 6 11 12 7 13 26 8 9 27 10 14 17 15 18 22 10 28 29 30 31 32 33 19 34 35 16 36 37 20 38 39 40 20 21 41 21 42 19 43 44 45 46 47 48 25 49 50 51 24 52 53 54 55 57 58 1.5346 1.4811 1.4796 0.9916 1.4963 1.4587 1.4888 1.5768 1.5673 1.5554 1.5658 1.5694 1.5704 1.1114 1.5656 1.5478 1.1153 1.5468 1.5597 1.5729 1.5432 1.565 1.5481 1.5437 1.1044 1.1054 1.1129 1.1101 1.1055 1.1107 1.5474 1.108 1.1106 1.5579 1.1046 1.1064 1.5605 1.1031 1.1096 1.1119 1.5557 1.5203 1.106 1.5306 1.1152 1.5458 1.11 1.1089 1.1085 1.1031 1.1054 1.1076 1.354 1.1067 1.1069 1.1012 1.5737 1.102 1.105 1.1062 1.1065 1.0955 1.0967 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A131 15 17 11 11 15 5 5 5 6 6 11 4 4 4 7 7 13 4 4 4 8 8 9 5 5 5 10 10 14 6 6 6 15 15 18 6 6 6 10 10 28 7 7 7 9 9 30 3 3 3 4 4 32 4 4 4 19 19 34 5 5 5 16 16 36 7 7 7 20 20 38 1 1 1 3 3 8 13 13 13 20 20 21 2 2 2 7 7 21 8 8 8 19 19 43 12 12 12 18 18 45 14 14 14 16 16 47 16 16 17 8 8 8 49 49 50 3 3 3 24 24 52 1 1 1 23 23 54 21 21 57 1 2 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 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 24 56 15 23 23 6 11 12 11 12 12 7 13 26 13 26 26 8 9 27 9 27 27 10 14 17 14 17 17 15 18 22 18 22 22 10 28 29 28 29 29 9 30 31 30 31 31 4 32 33 32 33 33 19 34 35 34 35 35 16 36 37 36 37 37 20 38 39 38 39 39 3 8 40 8 40 40 20 21 41 21 41 41 7 21 42 21 42 42 19 43 44 43 44 44 18 45 46 45 46 46 16 47 48 47 48 48 17 25 25 49 50 51 50 51 51 24 52 53 52 53 53 23 54 55 54 55 55 57 58 58 105.3041 108.2412 116.2527 112.8802 102.8541 109.5142 112.3285 106.7395 108.6769 108.2021 111.2865 117.4705 114.7363 103.9296 109.5734 102.989 106.691 109.4186 112.2555 106.5559 115.6122 105.8868 106.4771 110.692 114.1892 106.5254 111.153 110.3708 103.548 111.5112 107.6132 112.2173 108.3222 108.8112 108.2366 110.4538 110.7068 109.6151 111.4501 108.785 105.6942 113.2727 109.342 109.5587 107.3275 110.2364 106.8801 113.7378 106.2177 110.408 109.8481 109.2954 107.0935 115.2418 109.6622 106.9887 109.3941 108.7842 106.3793 110.4008 110.2198 111.7744 109.5711 108.0309 106.7423 110.9442 111.1748 107.6331 111.3541 109.9287 105.5986 105.3268 111.468 105.4508 116.2713 108.3554 109.3607 108.0454 108.0417 110.0126 109.8666 110.4049 110.4066 114.1547 107.5271 108.5009 109.4799 107.0923 110.0632 114.1004 106.9935 109.4312 109.6998 109.8244 106.4839 111.9209 109.2203 109.4044 109.3867 109.3581 107.4446 109.1542 110.7076 110.9355 110.2489 108.6941 107.0659 112.6303 124.7664 122.5668 110.2329 110.3954 111.718 107.7355 109.0579 107.5792 104.4291 110.7939 109.3138 113.3874 110.2461 108.5817 105.2119 109.8203 108.0352 111.7392 112.6783 109.2084 121.3369 121.441 117.1961 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 24 24 24 15 15 15 56 56 56 15 15 15 23 23 23 11 11 11 23 23 23 11 11 11 15 15 15 6 6 6 11 11 11 12 12 12 5 5 5 11 11 11 12 12 12 5 5 5 6 6 6 12 12 12 5 5 5 6 6 6 11 11 11 4 4 4 13 13 13 26 26 26 4 4 4 7 7 7 26 26 26 4 4 4 9 9 9 27 27 27 4 4 4 8 8 8 27 27 27 5 5 5 14 14 14 17 17 17 5 5 5 10 10 10 17 17 17 5 5 5 10 10 10 14 14 14 6 6 6 18 18 18 22 22 22 6 6 6 15 15 15 22 22 22 6 6 6 15 15 15 18 18 18 6 6 6 28 28 28 29 29 29 4 4 4 34 34 34 35 35 35 5 5 5 36 36 36 37 37 37 7 7 7 38 38 38 39 39 39 13 13 13 21 21 21 41 41 41 13 13 20 20 41 41 2 2 7 7 42 42 8 8 8 43 43 43 44 44 44 16 16 17 17 3 3 3 52 52 52 53 53 1 1 1 1 1 1 2 2 2 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 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 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 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 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 21 21 21 21 23 23 23 23 23 23 23 23 15 15 15 24 24 24 17 17 17 11 11 11 11 11 11 15 15 15 15 15 15 23 23 23 23 23 23 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 22 22 22 22 22 22 22 22 22 10 10 10 10 10 10 10 10 10 19 19 19 19 19 19 19 19 19 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 19 19 19 19 19 19 19 19 19 25 25 25 25 24 24 24 24 24 24 24 24 3 8 40 23 54 55 7 21 42 4 32 33 4 32 33 1 8 40 1 8 40 24 52 53 24 52 53 7 13 26 7 13 26 7 13 26 8 9 27 8 9 27 8 9 27 3 32 33 3 32 33 3 32 33 19 34 35 19 34 35 19 34 35 10 14 17 10 14 17 10 14 17 16 36 37 16 36 37 16 36 37 15 18 22 15 18 22 15 18 22 10 28 29 10 28 29 10 28 29 9 30 31 9 30 31 9 30 31 20 38 39 20 38 39 20 38 39 2 21 42 2 21 42 2 21 42 1 3 40 1 3 40 1 3 40 19 43 44 19 43 44 19 43 44 49 50 51 49 50 51 49 50 51 7 30 31 7 30 31 7 30 31 18 45 46 18 45 46 18 45 46 20 21 41 20 21 41 20 21 41 16 47 48 16 47 48 16 47 48 14 47 48 14 47 48 14 47 48 17 25 17 25 17 25 16 25 16 25 16 25 12 45 46 12 45 46 12 45 46 57 58 57 58 1 54 55 1 54 55 1 54 -29.4358 -156.3733 85.0533 5.8355 -114.5626 126.4154 68.8381 -169.5001 -50.4848 -46.2857 -167.2288 76.9968 -164.7999 74.257 -41.5174 -82.4931 41.4574 165.0507 41.3699 165.3204 -71.0863 89.0382 -33.3831 -153.0049 -37.0298 -159.451 80.9271 45.9718 176.9117 -66.9797 -74.8814 56.0585 172.1671 162.8864 -66.1737 49.9349 178.0243 -52.2208 63.9703 -58.9324 70.8224 -172.9864 62.035 -168.2102 -52.019 176.141 -64.9704 52.2536 54.8072 173.6958 -69.0803 -64.2432 54.6454 171.8694 -170.9627 65.0988 -49.8799 -53.1816 -177.1201 67.9012 66.1521 -57.7864 -172.7651 -44.8953 81.442 -164.9081 -178.1626 -51.8254 61.8246 68.5811 -165.0816 -51.4317 -138.8926 99.9194 -18.6158 -4.2359 -125.4239 116.0409 106.5976 -14.5905 -133.1256 54.6207 -64.0413 176.9898 -73.2827 168.0553 49.0865 169.1064 50.4444 -68.5245 59.7187 -64.215 179.5717 -173.801 62.2653 -53.948 -56.5199 179.5464 63.3331 49.9092 -69.733 173.4405 -78.1008 162.257 45.4305 167.5928 47.9506 -68.8759 48.7564 -75.7422 169.0622 174.853 50.3544 -64.8412 -66.6467 168.8547 53.6591 61.2891 -59.2901 -178.5958 -58.9311 -179.5104 61.1839 -177.9716 61.4492 -57.8565 74.9073 -45.8143 -168.8855 -166.855 72.4234 -50.6478 -49.3996 -170.1212 66.8076 56.9718 -64.5518 -179.5399 -63.7182 174.7582 59.7701 178.4587 56.9351 -58.0531 52.1325 171.0408 -69.2935 176.0208 -65.0708 54.5949 -66.4694 52.439 172.1047 -58.5391 62.2495 178.3024 64.9653 -174.2461 -58.1932 -178.8908 -58.1022 57.9507 45.932 167.2127 -75.4387 170.0114 -68.7079 48.6407 -74.1707 47.11 164.4586 62.5801 -56.237 -176.8283 -175.847 65.336 -55.2554 -59.9187 -178.7357 60.6729 10.2652 131.7981 -109.4814 134.6622 -103.8049 14.9155 -108.6673 12.8656 131.5861 -65.9122 172.2772 55.2092 51.7376 -70.073 172.859 173.7417 51.9311 -65.1369 60.1251 -117.7176 -57.527 124.6303 -179.5301 2.6272 -125.9349 51.9623 -1.4012 176.496 116.0561 -66.0467 -47.703 -168.8876 73.6944 72.3131 -48.8715 -166.2895 -170.9785 67.8369 -49.5811 176.7356 -1.3575 -0.9016 -178.9947 18.8823 138.007 -98.5921 139.5901 -101.2853 22.1157 -98.4343 20.6903 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 310.2408999999998 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0.61312 0.19617 -0.05143 -0.14078 0.08833 0.85446 1.18122 -0.22820 -0.17636 -0.66364 0.21152 0.00761 -0.38257 -0.06453 -0.21573 -0.10603 0.05354 -0.06444 0.02940 -0.01171 -0.00791 0.00460 0.00151 -0.01081 0.02222 -0.06980 0.04178 0.03187 -0.04418 -0.05955 0.05411 0.09446 0.05778 -0.02711 -0.03104 -0.02287 0.01096 0.01127 -0.00962 -0.00503 0.03191 0.00153 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 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1.2921 2.0851 0.1093 2.4554 -163.7009 -146.0534 -152.7962 -3.0970 -2.0244 -1.2733 -9.5174 8.1301 1.3873 -3.0970 -2.0244 -1.2733 38.6316 19.1807 -1.2361 28.3432 35.2329 -21.8421 -26.5659 -2.0951 4.7134 3.2403 -6690.5204 -1930.8194 -1616.1092 17.2758 -46.2021 80.0924 -31.0215 -72.6039 -26.4248 -1443.4348 -1397.5023 -583.6257 -4.0528 -19.1244 6.3552 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 310.2408999999998 AuxInfo=1/0/N:25,22,19,20,9,18,12,14,10,23,24,13,11,21,16,6,5,17,15,8,7,4,3,2,1/CRV:1.3,14.3/rA:58OONCCCCCCCCCCCCCCCCCC3CCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s6;s7s9;s3s4;s4;s5;s7;s1s3s8;s13;s2s7;s8;s12s18;s14s16;s16s17;s8;s3;s1s23;s21;s5;s6;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s18;s19;s19;s20;s20;s22;s22;s22;s23;s23;s24;s24;s2;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4295363 0.1684703 0.1599726 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= 302 304 304 304 305 MxSgAt= 58 MxSgA2= 58. 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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= 23436 NPrTT= 117027 LenC2= 21400 LenP2D= 67739. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 8.25D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 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= 305 305 305 306 307 MxSgAt= 58 MxSgA2= 58. 1 Closed 1 0 1 -1061.35613807907 -1061.48527069468 -0.129132615602 -1061.82746607116 -0.342195376483 -1061.83490218863 -0.007436117473 -1061.84253671983 -0.007634531192 -1061.84305415363 -0.000517433808 -1061.84310894994 -0.000054796306 -1061.84311820455 -0.000009254616 -1061.84346300234 -0.000344797784 -1061.84347751740 -0.000014515057 -1061.84347676969 0.000000747709 -1061.84347772380 -0.000000954115 -1061.84347773633 -0.000000012529 -1061.84347773897 -0.000000002641 -1061.84347773909 -0.000000000119 -1061.84347773921 -0.000000000120 -1061.84347774 16 1.057104667725e+03 -7.642031785993e+03 2.937652162967e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 322026 IEndB= 322026 NGot= 939524096 MDV= 939318883 LenX= 939318883 LenY= 939218586 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. 5.08368394e-01 8.20334475e-01 4.30126124e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 8 8 7 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 -0.000217050 -0.009840066 0.016752135 -0.007065824 -0.022301437 -0.004597406 -0.005822724 -0.000842823 0.010391278 -0.005229162 -0.007250086 -0.002535351 -0.000516885 -0.007531664 0.002510735 0.003644541 0.004339703 0.000791582 -0.007956982 0.001235217 0.007665006 0.007070642 -0.006315613 -0.006506956 0.002609945 0.001083574 0.006632202 -0.001576450 0.000692230 0.002894958 -0.001288573 0.004684239 -0.003090557 -0.001040460 0.001059645 -0.003541858 -0.002710646 -0.001332312 -0.009534321 0.009344098 0.003466724 0.005661427 0.003307756 0.001138669 -0.008551134 -0.006040504 0.003244202 -0.006828649 0.002504915 0.002646155 -0.000824095 0.002371826 -0.001241794 -0.001034688 0.006281424 0.001378645 -0.011949629 -0.004437336 0.008693799 -0.004370406 0.015361573 0.015819260 0.000446296 0.000974271 0.007151252 0.008218565 0.011016159 0.002455405 -0.018996274 0.002214046 0.004216059 0.008174900 -0.018991590 -0.009130741 0.000245250 0.004026995 0.007953977 0.001463052 0.001052621 0.002746273 -0.001172495 -0.002585516 -0.003048850 0.000350002 -0.001603174 0.000070808 -0.001276645 0.005443601 -0.001334367 0.001298968 -0.002238142 0.001141694 0.000586932 0.000499569 -0.001172095 0.005083303 0.010126756 -0.004222058 -0.008063730 -0.000936876 0.000882330 -0.000721525 -0.001039851 -0.001327355 0.002702753 -0.000816454 0.000863884 -0.000489340 -0.001535936 0.001865671 0.000051642 -0.010053109 0.000216158 0.005649556 -0.001360936 -0.002015050 0.003143608 -0.003752393 -0.003451634 -0.002318910 0.000802157 -0.001987158 0.003148962 0.003746923 0.007168888 0.000966130 -0.002036287 -0.001065524 0.001921689 0.002118639 0.001028635 0.000616539 -0.000410128 -0.001838191 -0.000752854 -0.001357323 -0.001763037 0.002639348 -0.001308235 -0.000252996 -0.000524385 0.001096972 0.000824465 -0.002827739 -0.004389257 -0.007939317 -0.000340419 0.006913898 -0.001413403 -0.003418521 0.000516084 -0.000526231 0.000384316 -0.002219158 -0.004249338 -0.001282468 -0.000374490 0.001458619 0.004167662 0.001483089 0.008525045 -0.001190226 -0.001144657 0.007349386 0.000764484 0.001742224 -0.002294467 0.005613103 -0.001634621 -0.006453983 0.008287523 -0.002579998 0.006740975 -0.012483328 0.022301437 0.005553867 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1061.86432327791 -1061.86434462956 -0.000021351645 -1061.86434459620 0.000000033354 -1061.86434475844 -0.000000162238 -1061.86434476970 -0.000000011257 -1061.86434477202 -0.000000002324 -1061.86434477222 -0.000000000192 -1061.86434477230 -0.000000000083 -1061.86434477 8 1.056310967370e+03 -7.588772202564e+03 2.911693398844e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 322026 IEndB= 322026 NGot= 939524096 MDV= 939318883 LenX= 939318883 LenY= 939218586 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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0.901699 0.904979 0.920091 0.926557 0.938143 0.948860 0.951868 0.958895 0.967320 0.979044 0.982143 0.985058 1.001753 1.009323 1.026492 1.030857 1.041422 1.048603 1.055318 1.057242 1.073573 1.080585 1.100040 1.105862 1.110973 1.121436 1.128628 1.136064 1.142061 1.149893 1.161612 1.181963 1.184509 1.189238 1.198721 1.207184 1.209681 1.222480 1.231074 1.237131 1.245872 1.247615 1.264060 1.279182 1.285107 1.303623 1.325042 1.339171 1.363769 1.384011 1.414642 1.436022 1.450134 1.474401 1.482354 1.528708 1.546229 1.581776 1.613203 1.682490 1.703833 1.764494 1.855523 22.412068 22.494728 22.534244 22.564668 22.591922 22.608112 22.614989 22.622577 22.637180 22.653326 22.658430 22.686547 22.698557 22.702454 22.711317 22.729519 22.734655 22.743517 22.747893 22.769097 22.792930 22.816057 31.584899 41.545241 41.587553 29.117938 29.117611 22.047205 15.958231 15.958214 15.959308 15.957170 15.956307 15.958014 15.958076 15.957564 15.957036 15.954699 15.956788 15.957779 15.956958 15.956698 15.956408 15.956747 15.957138 15.956736 15.956006 15.955052 15.957246 15.955726 2.143751 2.509436 2.059835 1.358119 1.358193 1.394151 1.396749 1.476456 1.473290 1.531543 1.433417 1.470647 1.478511 1.423859 1.505325 1.463451 1.399610 1.440204 1.503319 1.351012 1.389460 1.370143 1.361811 1.414351 1.172016 1.074541 1.157723 1.273410 1.139505 1.198590 1.147727 1.149336 1.098927 1.148915 1.262718 1.245344 1.174809 1.075799 1.186048 1.244409 1.243576 1.320373 1.147037 1.184897 1.232608 1.142143 1.240113 1.246112 1.225524 1.242882 1.368333 1.341658 1.423090 1.319820 1.438926 1.299729 1.547643 1.406303 1.439848 1.850960 1.337549 1.506686 1.373360 1.650623 1.474261 1.680399 1.624899 2.165440 1.887576 1.422145 1.439471 1.407243 1.677987 1.434964 1.176972 1.299569 1.186377 1.252383 1.139518 1.262417 1.248336 1.265590 1.251416 1.418399 1.352665 1.177000 1.217394 1.384716 1.165881 1.301701 1.296857 1.310877 1.349315 1.310317 1.456813 1.450167 1.568691 1.320360 1.353275 1.208719 1.286805 1.380535 1.377165 1.423007 1.346645 1.273323 1.573989 1.511923 1.323376 1.453916 1.679282 1.356767 1.360127 1.557032 1.383927 1.391387 1.416183 1.380906 1.438621 1.375914 1.413165 1.447207 1.384893 1.538241 1.446819 1.559294 1.646844 1.531728 1.637014 1.628436 1.651518 1.605657 1.456854 1.695663 1.564408 1.912191 1.688390 1.891999 1.816256 1.784520 1.750351 1.905741 1.792472 1.908979 1.896142 2.001741 1.862552 1.864748 2.124542 2.245214 2.054525 1.870474 2.327842 2.136482 2.111668 2.346456 2.188501 2.027094 2.182925 2.284657 2.239913 1.853439 2.106131 2.054458 2.300905 2.084501 2.118712 2.097555 2.166856 1.934771 2.183330 2.101436 2.021503 1.979694 2.166327 2.144676 2.167864 2.042678 2.072865 2.020619 2.062954 1.984524 2.089910 2.126090 2.126398 2.231392 2.051549 2.267367 2.130515 1.884411 2.207543 2.209731 2.050144 2.306445 2.295897 2.250267 2.230975 2.589708 2.520195 2.534051 2.544291 2.898859 2.755017 2.670356 2.836355 3.006739 2.853129 2.781505 2.669093 2.900911 2.711939 2.757642 3.072189 2.958536 2.833287 2.905678 2.962557 2.931903 2.980269 2.937592 2.950295 3.009323 2.812985 2.872726 2.828560 2.933946 2.764660 2.930329 2.864519 2.930823 2.796051 2.896790 2.772970 2.718927 2.797218 2.817928 2.781203 2.776491 2.833818 2.747328 2.762856 2.822005 2.765479 2.782348 2.836432 2.820784 2.830334 2.851032 2.983972 2.920075 3.044473 2.927351 3.046449 2.930267 3.043275 3.066965 3.279497 3.173885 3.385066 3.151248 3.459672 3.409771 3.954212 3.597160 4.930563 5.159881 57.413101 57.406488 57.410353 57.406672 57.394764 57.401168 57.413355 57.403725 57.393635 57.401297 57.400879 57.393364 57.402972 57.400886 57.381368 57.398659 57.386131 57.400211 57.399133 57.399910 57.402789 57.403814 80.072051 105.846201 105.842637 1.056310967370D+03 PT15723.800S 2018-01-23T17:07:24.000+01:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13236 0.85933 0.94149 0.91632 1.35916 0.96305 1.10472 0.46956 0.18716 0.34128 1.13232 0.85945 0.94412 0.90754 1.19353 1.00042 1.26078 0.41662 0.26624 0.45322 1.15946 0.83067 0.83383 0.78445 0.93286 0.88350 1.17665 0.04668 0.07227 0.37004 1.17432 0.81374 0.71256 0.58823 0.86749 0.85007 0.86891 -0.04622 -0.16704 -0.03024 1.17430 0.81386 0.70773 0.67936 0.86079 0.90772 0.85143 -0.00637 0.18869 0.00349 1.17430 0.81389 0.71305 0.66125 0.86644 0.89195 0.86700 -0.01021 0.15334 0.02272 1.17432 0.81379 0.71608 0.53700 0.85638 0.86052 0.86953 -0.07261 0.01597 -0.08330 1.17432 0.81383 0.72145 0.51352 0.86960 0.84478 0.87857 -0.05214 -0.09418 -0.06654 1.17422 0.81403 0.71483 0.68845 0.86830 0.92003 0.89326 0.08638 0.22223 0.16275 1.17426 0.81403 0.71642 0.68175 0.88191 0.89521 0.89184 0.10832 0.17572 0.17975 1.17432 0.81392 0.72222 0.71691 0.77694 0.90945 0.94116 0.08886 0.16119 0.22773 1.17427 0.81407 0.72089 0.65034 0.88259 0.89647 0.88846 0.10233 0.21673 0.18207 1.17426 0.81410 0.71903 0.65337 0.87878 0.90307 0.88978 0.12589 0.18947 0.20078 1.17426 0.81408 0.71786 0.64986 0.90551 0.86551 0.89941 0.20834 0.11399 0.20158 1.17455 0.81382 0.74727 0.61126 0.92342 0.86273 0.71932 0.22150 0.02426 0.09233 1.17429 0.81395 0.71877 0.66351 0.88428 0.86339 0.88501 0.13289 0.07235 0.12260 1.17442 0.81385 0.73447 0.66721 0.90695 0.71528 0.93790 0.15189 0.03085 0.23202 1.17429 0.81410 0.72079 0.65435 0.90840 0.88873 0.86574 0.20719 0.20412 0.08156 1.17424 0.81418 0.71760 0.65202 0.86621 0.92646 0.88342 0.09365 0.17693 0.13389 1.17428 0.81418 0.72172 0.62967 0.89992 0.88551 0.88010 0.19895 0.15343 0.13785 1.17440 0.81388 0.76048 0.28477 0.91702 0.82538 0.84102 -0.09920 -0.02158 -0.20024 1.17419 0.81421 0.72238 0.73529 0.91011 0.92215 0.89880 0.22130 0.22836 0.19808 1.17435 0.81413 0.73585 0.62272 0.94026 0.81878 0.87503 0.22942 0.11589 0.12280 1.17438 0.81415 0.74726 0.58832 0.96375 0.73257 0.90683 0.21802 0.06283 0.11477 1.17433 0.81415 0.74502 0.65496 0.92042 0.84347 0.89767 0.17856 0.29050 0.32694 0.50833 0.24698 0.51374 0.28083 0.51382 0.22585 0.51575 0.26306 0.51995 0.33474 0.51517 0.26539 0.51582 0.26956 0.51964 0.29634 0.51859 0.25834 0.51610 0.27808 0.51694 0.24498 0.51970 0.26011 0.52016 0.27145 0.51764 0.25939 0.51824 0.25840 0.51533 0.26240 0.51587 0.26549 0.51533 0.27894 0.51637 0.27539 0.51574 0.29606 0.51070 0.23994 0.51651 0.24704 0.51750 0.27039 0.51626 0.27472 0.51567 0.27090 0.50988 0.22520 0.51480 0.25397 0.51435 0.24327 0.51880 0.26129 0.51970 0.27302 0.49213 0.19433 0.51797 0.23628 0.52257 0.24390 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 O O N 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 -0.274436 -0.434242 -0.090420 0.368176 -0.181009 -0.153743 0.312324 0.396781 -0.544464 -0.519215 -0.532705 -0.528248 -0.548538 -0.550392 -0.190461 -0.331042 -0.364823 -0.519269 -0.438605 -0.495601 0.704064 -0.824854 -0.449237 -0.322895 -0.846016 0.244693 0.205423 0.260325 0.221191 0.145302 0.219438 0.214625 0.184024 0.223067 0.205819 0.238083 0.220192 0.208391 0.222972 0.223352 0.222265 0.218641 0.205729 0.208235 0.188194 0.249361 0.236450 0.212115 0.209022 0.213429 0.264916 0.231235 0.242376 0.219909 0.207275 0.313542 0.245748 0.233530 0.00000 -9.93684 -9.92707 -9.91494 -9.90752 -9.90539 -9.90472 -9.89964 -9.89943 -9.89181 -9.89102 -9.89084 -9.89032 -9.88931 -9.88465 -9.88415 -9.88002 -9.87836 -9.87830 -9.87542 -9.87143 -0.92847 -0.92170 -0.82835 -0.78469 -0.76054 -0.72248 -0.70965 -0.68214 -0.67888 -0.66758 -0.65835 -0.64271 -0.61718 -0.60017 -0.59361 -0.56532 -0.55473 -0.54187 -0.54098 -0.52761 -0.51491 -0.50128 -0.47520 -0.45701 -0.45390 -0.44512 -0.43776 -0.42771 -0.42419 -0.41567 -0.40315 -0.39917 -0.39408 -0.39122 -0.38236 -0.37988 -0.37030 -0.36824 -0.36550 -0.35603 -0.35036 -0.34716 -0.34393 -0.33936 -0.33600 -0.32517 -0.32240 -0.32073 -0.31793 -0.31665 -0.30180 -0.30112 -0.29753 -0.29216 -0.29080 -0.28426 -0.27774 -0.27269 -0.26631 -0.26240 -0.25692 -0.25637 -0.24442 -0.23750 -0.22936 -0.21974 -0.20156 -0.19235 -0.17618 -0.02381 0.04458 0.05091 0.06646 0.07159 0.07717 0.08509 0.09193 0.09543 0.10272 0.10651 0.10836 0.11145 0.11564 0.12093 0.12510 0.12711 0.13021 0.13286 0.13407 0.13642 0.14133 0.14563 0.14726 0.14951 0.15532 0.15917 0.16223 0.16299 0.16591 0.17132 0.17443 0.18033 0.18330 0.18504 0.18759 0.19085 0.19504 0.19824 0.20060 0.20227 0.20651 0.21214 0.21751 0.21841 0.22215 0.22564 0.22652 0.22923 0.23639 0.23975 0.24246 0.24801 0.25219 0.25899 0.26393 0.26840 0.27113 0.27446 0.27760 0.28275 0.29138 0.29188 0.29618 0.29961 0.31110 0.31786 0.32315 0.33231 0.33280 0.33963 0.34405 0.34895 0.35635 0.36080 0.36254 0.36893 0.37285 0.37798 0.38140 0.38430 0.38688 0.39511 0.40262 0.40890 0.41595 0.41772 0.42183 0.43288 0.43723 0.44914 0.45266 0.45688 0.46643 0.47343 0.48344 0.48572 0.49923 0.50139 0.50814 0.51312 0.52339 0.53275 0.53819 0.54236 0.55251 0.55890 0.56539 0.56738 0.58561 0.59220 0.59416 0.59812 0.61530 0.62516 0.63795 0.64625 0.66173 0.66912 0.68043 0.68631 0.70935 0.71537 0.73202 0.74631 0.76957 0.78681 0.80901 0.82877 0.83516 0.84995 0.85932 0.87412 0.87447 0.90170 0.90498 0.92009 0.92656 0.93814 0.94886 0.95187 0.95890 0.96732 0.97904 0.98214 0.98506 1.00175 1.00932 1.02649 1.03086 1.04142 1.04860 1.05532 1.05724 1.07357 1.08058 1.10004 1.10586 1.11097 1.12144 1.12863 1.13606 1.14206 1.14989 1.16161 1.18196 1.18451 1.18924 1.19872 1.20718 1.20968 1.22248 1.23107 1.23713 1.24587 1.24762 1.26406 1.27918 1.28511 1.30362 1.32504 1.33917 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0.88506 0.10661 0.20432 0.17655 1.17429 0.81411 0.71963 0.66067 0.87314 0.89856 0.88458 0.12578 0.20004 0.20245 1.17429 0.81411 0.71826 0.65043 0.91382 0.86135 0.88292 0.24562 0.10952 0.18333 1.17457 0.81378 0.74635 0.61820 0.92748 0.85505 0.71867 0.20568 0.00553 0.09015 1.17431 0.81396 0.71914 0.67105 0.87992 0.86238 0.88210 0.13267 0.07700 0.13110 1.17447 0.81380 0.73222 0.69204 0.90233 0.70231 0.93243 0.17378 0.03281 0.24284 1.17432 0.81411 0.72089 0.65761 0.90464 0.88351 0.86037 0.19981 0.20147 0.07357 1.17427 0.81418 0.71881 0.65099 0.86044 0.92790 0.87636 0.09933 0.16495 0.13434 1.17431 0.81418 0.72163 0.64245 0.90172 0.88054 0.86836 0.17890 0.16230 0.12187 1.17445 0.81391 0.76000 0.31080 0.91855 0.82009 0.82303 -0.12319 -0.03927 -0.14513 1.17423 0.81423 0.72174 0.74050 0.90236 0.91463 0.89592 0.21160 0.22805 0.19309 1.17435 0.81413 0.73598 0.62970 0.93573 0.81508 0.87872 0.22393 0.11898 0.12777 1.17444 0.81418 0.74369 0.60015 0.95754 0.74738 0.86995 0.22197 0.07327 0.11032 1.17438 0.81418 0.74505 0.67005 0.91836 0.83831 0.87343 0.16960 0.30351 0.31167 0.51311 0.25671 0.51526 0.30031 0.51406 0.23079 0.51655 0.26895 0.51462 0.32369 0.51408 0.28112 0.51908 0.26497 0.52040 0.26495 0.51717 0.26629 0.51494 0.28750 0.51696 0.24094 0.51851 0.27032 0.51877 0.26209 0.51571 0.26478 0.51963 0.26068 0.51725 0.25926 0.51445 0.27871 0.51400 0.28501 0.51508 0.28218 0.51468 0.30038 0.51222 0.24373 0.51607 0.25766 0.51645 0.27166 0.51103 0.28573 0.51099 0.28333 0.51016 0.22958 0.51575 0.25195 0.51610 0.24089 0.51577 0.27318 0.51701 0.28348 0.49074 0.17982 0.51197 0.24859 0.51441 0.26063 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 O O N 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 -0.287567 -0.436084 -0.092568 0.296791 -0.124317 -0.104791 0.342754 0.332205 -0.557088 -0.519619 -0.518519 -0.509845 -0.553266 -0.553635 -0.155462 -0.343621 -0.399026 -0.490284 -0.421565 -0.466243 0.686767 -0.796352 -0.454363 -0.312902 -0.818539 0.230182 0.184428 0.255148 0.214493 0.161684 0.204808 0.215953 0.214650 0.216539 0.197554 0.242100 0.211173 0.219138 0.219504 0.219690 0.223492 0.206837 0.200991 0.202743 0.184940 0.244052 0.226277 0.211883 0.203237 0.205674 0.260260 0.232297 0.243011 0.211055 0.199506 0.329440 0.239439 0.224960 0.00000 2.57427249e-01 6.55356632e-01 5.28257173e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6543 1.6658 0.1343 1.7947 -160.0632 -145.6039 -152.4558 -1.9539 -6.8812 -5.4609 -7.3556 7.1037 0.2519 -1.9539 -6.8812 -5.4609 32.5930 16.2683 0.5784 25.1305 27.5855 -13.4872 -34.5134 -7.7146 6.0997 7.9406 -6864.4333 -1958.3992 -1624.7085 3.2133 -81.7784 72.0601 -19.0661 -55.4077 -15.7462 -1467.3219 -1414.9028 -583.5866 -56.8663 -34.7251 9.7713 0 -1061.8643448 7.954E-9 3.295E-5 -5.4686992,5.2814247,0.1872746,-1.4526894,-5.1159885,-4.0600299 C01 [X(C22H33N1O2)] 0.2574272 0.6553566 0.0528257 @ 0.000070728 0.000130570 0.000176577 0.000018393 0.000020122 0.000026231 0.000048477 0.000043224 -0.000021473 -0.000012106 -0.000027583 -0.000052798 -0.000019087 0.000013345 0.000028800 -0.000003102 -0.000018065 0.000006812 0.000063784 0.000037154 0.000011581 -0.000002001 0.000023336 0.000018335 -0.000039819 0.000033521 0.000011914 0.000012767 -0.000020377 -0.000016490 -0.000000035 0.000003388 0.000023536 -0.000017544 0.000007889 0.000036476 0.000005700 -0.000003371 0.000007579 -0.000011795 -0.000008947 0.000023867 -0.000024827 -0.000181250 -0.000223747 -0.000027496 -0.000042523 0.000002744 -0.000062448 -0.000063295 0.000008651 -0.000001523 0.000007892 0.000010760 -0.000014128 -0.000007878 0.000023313 0.000024341 -0.000006274 -0.000013370 -0.000003101 0.000005158 0.000001539 -0.000007126 0.000002999 -0.000025174 -0.000026689 0.000042123 0.000042395 0.000013724 0.000018159 -0.000014637 0.000022973 -0.000013169 -0.000010465 0.000004953 -0.000013532 0.000004261 0.000007033 0.000005822 0.000002634 0.000007307 -0.000003830 -0.000002889 0.000002483 -0.000002022 0.000003762 -0.000000559 0.000007746 -0.000003084 0.000002616 0.000008944 0.000001035 -0.000009560 -0.000011451 -0.000010425 -0.000001486 0.000000659 -0.000000489 -0.000002308 -0.000002062 -0.000003472 0.000003467 -0.000001373 -0.000009606 0.000009012 -0.000007590 -0.000004413 -0.000001982 0.000001783 -0.000012421 0.000007578 -0.000001480 -0.000014652 0.000013109 0.000000267 -0.000005933 -0.000023771 0.000018011 0.000026146 0.000011523 0.000017018 0.000005076 0.000015403 0.000006294 -0.000002699 0.000006780 0.000003389 -0.000000916 0.000007407 -0.000001136 0.000000736 0.000009438 -0.000001966 -0.000004653 0.000000394 -0.000005962 -0.000007362 -0.000016647 -0.000013685 -0.000006168 0.000002625 0.000002782 0.000001721 0.000002078 0.000008528 0.000007719 0.000004234 0.000006876 0.000007393 0.000003075 0.000009050 0.000006637 -0.000003802 -0.000000398 -0.000012495 -0.000002539 -0.000010329 -0.000001716 -0.000012340 -0.000006283 -0.000004796 -0.000023198 -0.000001182 -0.000023392 -0.000020837 0.000010300 -0.000024002 -0.000003494 -0.000010644 -0.000001594 -0.000006053 -0.000008695 0.000007101 310.2408999999998 AuxInfo=1/0/N:25,22,19,20,9,18,12,14,10,23,24,13,11,21,16,6,5,17,15,8,7,4,3,2,1/CRV:1.3,14.3/rA:58OONCCCCCCCCCCCCCCCCCC3CCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s6;s7s9;s3s4;s4;s5;s7;s1s3s8;s13;s2s7;s8;s12s18;s14s16;s16s17;s8;s3;s1s23;s21;s5;s6;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s18;s19;s19;s20;s20;s22;s22;s22;s23;s23;s24;s24;s2;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000245006 EM64L-G09RevD.01 23-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 168 C1[X(C22H33NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 310.2408999999998 0 1 AuxInfo=1/0/N:25,22,19,20,9,18,12,14,10,23,24,13,11,21,16,6,5,17,15,8,7,4,3,2,1/CRV:1.3,14.3/rA:58OONCCCCCCCCCCCCCCCCCC3CCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s6;s7s9;s3s4;s4;s5;s7;s1s3s8;s13;s2s7;s8;s12s18;s14s16;s16s17;s8;s3;s1s23;s21;s5;s6;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s18;s19;s19;s20;s20;s22;s22;s22;s23;s23;s24;s24;s2;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24469.inp" -scrdir="/scratch/" chk=000245006-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 000245006 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 16 16 14 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 15.9949146 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 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 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000276 0.000062 0.045294 0.006951 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.053490e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2558.9034800461 316 732 316 94 94 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 58 58 58 1.00e+00 60 F C22H33NO2 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 0 310.2408999999998 AuxInfo=1/0/N:25,22,19,20,9,18,12,14,10,23,24,13,11,21,16,6,5,17,15,8,7,4,3,2,1/CRV:1.3,14.3/rA:58OONCCCCCCCCCCCCCCCCCC3CCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s6;s7s9;s3s4;s4;s5;s7;s1s3s8;s13;s2s7;s8;s12s18;s14s16;s16s17;s8;s3;s1s23;s21;s5;s6;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s18;s19;s19;s20;s20;s22;s22;s22;s23;s23;s24;s24;s2;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4295363 0.1684703 0.1599726 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= 117027 LenC2= 21400 LenP2D= 67739. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 8.25D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 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= 303 304 304 305 306 MxSgAt= 58 MxSgA2= 58. 1 Closed 1 0 1 -1061.39533418544 -1061.51492213445 -0.119587949014 -1061.84566184753 -0.330739713077 -1061.85387752048 -0.008215672952 -1061.86327062461 -0.009393104133 -1061.86394339046 -0.000672765851 -1061.86399342055 -0.000050030087 -1061.86400541445 -0.000011993902 -1061.86429087780 -0.000285463343 -1061.86430254729 -0.000011669499 -1061.86430007454 0.000002472756 -1061.86430311969 -0.000003045156 -1061.86430318091 -0.000000061214 -1061.86430318248 -0.000000001575 -1061.86430318277 -0.000000000290 -1061.86430318284 -0.000000000068 -1061.86430318284 -0.000000000001 -1061.86430318 17 1.056311245796e+03 -7.588772515592e+03 2.911693486567e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 322558 IEndB= 322558 NGot= 939524096 MDV= 939318351 LenX= 939318351 LenY= 939218054 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= 58. Will process 59 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111111 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= 939523196 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 830000000 NMat= 177 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 177 NMatS0= 177 NMatT0= 0 NMatD0= 177 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 177 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 174 vectors produced by pass 0 Test12= 2.09D-14 1.00D-09 XBig12= 2.67D+02 6.19D+00. AX will form 174 AO Fock derivatives at one time. 174 vectors produced by pass 1 Test12= 2.09D-14 1.00D-09 XBig12= 2.96D+01 1.40D+00. 174 vectors produced by pass 2 Test12= 2.09D-14 1.00D-09 XBig12= 9.87D-02 2.60D-02. 174 vectors produced by pass 3 Test12= 2.09D-14 1.00D-09 XBig12= 2.17D-05 3.95D-04. 80 vectors produced by pass 4 Test12= 2.09D-14 1.00D-09 XBig12= 2.62D-09 4.50D-06. 3 vectors produced by pass 5 Test12= 2.09D-14 1.00D-09 XBig12= 1.93D-13 3.00D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 779 with 177 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 231.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 274.760 0.480 214.931 7.160 1.828 206.006 411.987 -10.773 375.064 13.650 3.468 364.973 (Enter /mnt/data/applications/G09/g09/l716.exe) PT16767.500S 2018-01-23T18:17:41.000+01:00 -18.75538 -18.74552 -13.99569 -9.95862 -9.94500 -9.93683 -9.92707 -9.91494 -9.90752 -9.90539 -9.90472 -9.89965 -9.89942 -9.89181 -9.89102 -9.89083 -9.89033 -9.88931 -9.88464 -9.88414 -9.88001 -9.87836 -9.87829 -9.87542 -9.87143 -0.92847 -0.92170 -0.82835 -0.78470 -0.76054 -0.72248 -0.70965 -0.68214 -0.67888 -0.66758 -0.65835 -0.64271 -0.61718 -0.60017 -0.59361 -0.56532 -0.55473 -0.54186 -0.54098 -0.52761 -0.51491 -0.50128 -0.47520 -0.45701 -0.45390 -0.44512 -0.43776 -0.42771 -0.42419 -0.41568 -0.40315 -0.39917 -0.39408 -0.39122 -0.38236 -0.37987 -0.37029 -0.36823 -0.36550 -0.35603 -0.35036 -0.34716 -0.34393 -0.33936 -0.33600 -0.32517 -0.32240 -0.32073 -0.31793 -0.31665 -0.30180 -0.30112 -0.29753 -0.29216 -0.29080 -0.28426 -0.27774 -0.27269 -0.26631 -0.26240 -0.25692 -0.25637 -0.24442 -0.23750 -0.22936 -0.21974 -0.20156 -0.19236 -0.17618 -0.02381 0.04458 0.05092 0.06647 0.07160 0.07717 0.08509 0.09194 0.09543 0.10273 0.10651 0.10836 0.11145 0.11564 0.12093 0.12511 0.12711 0.13021 0.13286 0.13407 0.13642 0.14134 0.14564 0.14726 0.14951 0.15532 0.15917 0.16223 0.16299 0.16591 0.17132 0.17443 0.18033 0.18330 0.18505 0.18759 0.19085 0.19504 0.19824 0.20060 0.20227 0.20651 0.21214 0.21751 0.21841 0.22216 0.22564 0.22652 0.22923 0.23639 0.23975 0.24246 0.24801 0.25219 0.25900 0.26393 0.26840 0.27113 0.27446 0.27761 0.28276 0.29138 0.29189 0.29619 0.29961 0.31110 0.31786 0.32315 0.33232 0.33280 0.33963 0.34405 0.34895 0.35636 0.36080 0.36254 0.36893 0.37285 0.37798 0.38141 0.38431 0.38688 0.39512 0.40263 0.40890 0.41595 0.41772 0.42184 0.43290 0.43723 0.44915 0.45268 0.45689 0.46643 0.47343 0.48345 0.48573 0.49924 0.50139 0.50815 0.51312 0.52339 0.53276 0.53820 0.54237 0.55253 0.55891 0.56540 0.56740 0.58563 0.59222 0.59416 0.59813 0.61531 0.62518 0.63799 0.64627 0.66174 0.66910 0.68044 0.68633 0.70935 0.71535 0.73201 0.74630 0.76958 0.78681 0.80901 0.82878 0.83517 0.84996 0.85932 0.87412 0.87447 0.90170 0.90498 0.92009 0.92656 0.93815 0.94887 0.95187 0.95890 0.96732 0.97904 0.98214 0.98505 1.00176 1.00933 1.02650 1.03086 1.04143 1.04860 1.05531 1.05725 1.07358 1.08058 1.10004 1.10586 1.11098 1.12143 1.12863 1.13606 1.14206 1.14990 1.16161 1.18197 1.18452 1.18925 1.19872 1.20719 1.20968 1.22248 1.23108 1.23713 1.24587 1.24762 1.26406 1.27919 1.28511 1.30362 1.32504 1.33917 1.36377 1.38402 1.41464 1.43603 1.45014 1.47439 1.48236 1.52870 1.54623 1.58177 1.61320 1.68248 1.70383 1.76449 1.85553 22.41207 22.49473 22.53425 22.56467 22.59193 22.60811 22.61499 22.62258 22.63718 22.65333 22.65843 22.68655 22.69856 22.70246 22.71132 22.72952 22.73466 22.74352 22.74790 22.76910 22.79293 22.81606 31.58490 41.54524 41.58755 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 O O N 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 -0.287573 -0.436085 -0.092691 0.296809 -0.123908 -0.104940 0.342442 0.332440 -0.557063 -0.519698 -0.518381 -0.509988 -0.553125 -0.553604 -0.155357 -0.343929 -0.398980 -0.490254 -0.421475 -0.466154 0.687061 -0.796399 -0.454331 -0.312947 -0.818608 0.230125 0.184407 0.255146 0.214487 0.161705 0.204816 0.215915 0.214634 0.216538 0.197560 0.242062 0.211113 0.219133 0.219523 0.219657 0.223511 0.206819 0.200954 0.202711 0.184915 0.244018 0.226270 0.211866 0.203244 0.205668 0.260247 0.232285 0.243005 0.211059 0.199512 0.329441 0.239429 0.224964 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O N C C C C C C C C C C C C C C C C C C C C C C -0.287573 -0.106645 -0.092691 0.296809 0.106217 0.079466 0.342442 0.332440 -0.087430 -0.153177 -0.087831 -0.095890 -0.099950 -0.114947 0.064300 -0.120418 -0.192161 -0.086589 0.007457 -0.028018 0.687061 -0.127240 0.020959 0.097624 -0.354215 0.00000 -2.65343234e-01 6.50012851e-01 -7.52975662e-02 2.74759679e+02 4.80477327e-01 2.14931122e+02 7.15969511e+00 1.82757148e+00 2.06005720e+02 -15.9253 0.0001 0.0007 0.0008 9.4350 17.4592 41.5768 59.1906 71.3673 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 41.4925 59.0743 71.3217 91.2834 121.1700 143.0367 145.2929 180.3350 183.8731 207.2217 223.9095 238.0625 245.4820 271.1436 271.2779 282.5625 292.8932 295.8491 302.1291 317.9208 332.8661 336.4459 351.4840 382.3907 395.3263 414.3525 439.3667 452.5488 459.0640 485.5441 500.7798 506.0826 521.3956 527.0951 564.4187 571.6530 621.5974 656.1856 665.2447 674.2690 712.6579 722.3650 757.3163 771.2645 778.2031 808.2347 812.3900 815.7336 826.7617 844.7504 851.0235 861.0812 861.3737 893.8650 898.5196 902.8659 913.1064 930.7626 932.8295 944.3099 946.0173 962.1219 965.9219 972.0950 983.5239 987.9007 1009.6740 1019.5679 1027.5659 1038.7756 1048.6900 1057.9533 1068.1990 1076.6013 1083.0044 1084.0175 1097.3234 1099.0117 1105.3699 1132.9370 1140.7282 1143.9583 1149.3060 1159.5293 1168.4941 1173.0026 1175.7424 1191.4376 1199.1584 1210.7027 1214.2109 1221.7199 1227.8018 1236.3579 1253.0277 1257.4052 1276.3582 1279.3446 1282.3952 1287.4579 1297.0235 1300.2773 1308.5690 1312.0203 1313.1662 1317.0621 1322.4776 1328.2530 1330.3422 1334.4243 1337.6126 1342.0535 1344.5532 1349.6894 1356.4395 1362.5194 1371.2034 1379.5274 1390.1168 1391.1807 1431.1609 1457.3930 1460.0058 1461.4098 1464.5655 1466.6605 1468.0523 1471.0127 1474.4577 1480.1845 1486.3868 1491.0902 1494.6641 1497.7123 1676.6620 2912.6528 2913.4093 2930.9003 2941.1938 2945.6321 2953.9634 2957.3013 2958.5900 2965.5024 2974.6473 2983.3891 2984.0788 2987.5133 2988.5639 2988.6794 3008.6726 3010.5985 3013.9608 3014.8843 3020.0013 3023.5229 3039.7487 3040.3474 3048.7315 3056.9480 3058.8372 3062.5902 3066.9140 3089.4333 3090.1579 3104.9276 3194.2231 3541.3628 3.7951 2.9552 3.4581 3.4411 4.5132 2.4824 3.7963 2.6574 3.0860 3.3455 2.3217 2.3719 1.8080 2.0895 2.7363 1.9821 2.7115 2.4865 2.0859 1.2832 2.8621 2.6789 2.0650 3.2555 2.5444 3.5002 3.2443 2.9698 3.2653 3.2568 3.2173 4.7120 3.4939 3.9914 2.2290 2.5065 3.4225 3.9726 3.1959 4.4160 2.1886 1.5950 2.6253 4.0189 2.4963 2.5864 1.6712 1.7825 2.5808 2.0736 1.7659 2.5584 2.2418 2.9689 2.6120 2.8392 2.1006 2.0563 2.3908 3.1914 1.4136 1.9318 2.4035 1.8480 2.0596 3.3473 2.3829 2.0989 2.1342 1.9614 2.8483 2.3661 2.3674 2.0351 2.1953 2.0258 1.8470 1.9799 2.1550 2.5493 1.5685 1.5115 1.5252 2.0289 1.6167 1.7083 1.3964 1.2938 1.7681 1.6245 1.6414 1.6511 1.5488 1.4517 1.2827 1.4021 1.3371 1.4764 1.7037 1.5404 1.3009 1.4482 1.3129 1.4185 1.3300 1.6026 1.3946 1.4823 1.4339 1.3918 1.4392 1.4893 1.3488 1.4132 1.3375 1.6312 1.4131 1.3660 1.3056 1.3925 1.1949 1.0748 1.0805 1.0887 1.0809 1.0814 1.0871 1.0788 1.0942 1.0780 1.0798 1.0755 1.0714 1.0882 6.0383 1.0825 1.0832 1.0610 1.0824 1.0657 1.0668 1.0606 1.0763 1.0693 1.0382 1.0638 1.0566 1.0632 1.0667 1.0901 1.0673 1.0692 1.0983 1.0970 1.0919 1.0886 1.1056 1.0965 1.1000 1.0996 1.0982 1.0973 1.0970 1.0624 1.1041 1.0971 1.1139 1.0655 0.0038 0.0061 0.0104 0.0169 0.0390 0.0299 0.0472 0.0509 0.0615 0.0846 0.0686 0.0792 0.0642 0.0905 0.1186 0.0932 0.1371 0.1282 0.1122 0.0764 0.1868 0.1787 0.1503 0.2805 0.2343 0.3541 0.3690 0.3584 0.4054 0.4524 0.4754 0.7110 0.5596 0.6534 0.4184 0.4826 0.7791 1.0078 0.8333 1.1829 0.6549 0.4904 0.8871 1.4085 0.8907 0.9955 0.6498 0.6989 1.0394 0.8718 0.7535 1.1177 0.9800 1.3976 1.2424 1.3636 1.0319 1.0496 1.2258 1.6767 0.7454 1.0536 1.3212 1.0289 1.1738 1.9247 1.4313 1.2855 1.3277 1.2470 1.8456 1.5604 1.5916 1.3898 1.5171 1.4026 1.3103 1.4089 1.5514 1.9279 1.2025 1.1654 1.1870 1.6072 1.3005 1.3849 1.1373 1.0821 1.4980 1.4029 1.4258 1.4520 1.3756 1.3074 1.1866 1.3061 1.2834 1.4238 1.6508 1.5044 1.2894 1.4426 1.3245 1.4387 1.3513 1.6379 1.4371 1.5408 1.4952 1.4602 1.5171 1.5805 1.4367 1.5168 1.4499 1.7842 1.5654 1.5316 1.4865 1.5878 1.4419 1.3450 1.3570 1.3700 1.3660 1.3705 1.3804 1.3754 1.4015 1.3916 1.4056 1.4088 1.4102 1.4382 10.0013 5.4107 5.4170 5.3700 5.5169 5.4479 5.4844 5.4648 5.5510 5.5405 5.4126 5.5789 5.5433 5.5909 5.6131 5.7371 5.6922 5.7100 5.8784 5.8751 5.8675 5.8631 6.0190 5.9717 6.0238 6.0541 6.0538 6.0639 6.0795 5.9743 6.2118 6.2319 6.6964 7.8732 0.3517 2.1216 0.0650 0.8834 6.7452 0.2394 0.7850 0.5624 1.9388 4.3229 2.3925 6.8097 11.4667 0.9853 4.4407 8.4619 7.6154 38.2732 5.4614 119.5416 0.3608 3.1988 0.2008 1.1796 2.9353 0.7983 4.8880 5.3041 6.5975 3.8824 1.0493 1.9830 2.5296 2.5305 0.3663 3.0045 3.5482 5.0526 3.7215 3.1582 6.5862 6.8813 6.2589 61.3960 33.3768 2.6112 12.3956 3.5901 4.4723 3.0090 3.9772 4.4408 1.0529 0.0476 2.4423 2.3011 3.9103 7.1489 2.3338 32.9195 67.2088 27.0959 11.3462 1.6625 10.1057 27.8645 5.1165 17.6588 6.9920 12.3446 7.9979 9.3526 15.3574 5.8352 0.4082 8.5888 3.6177 3.4996 0.8906 0.6878 6.0976 5.0098 3.1681 1.2615 9.0479 0.9201 21.2324 12.6267 10.5294 2.2335 1.9664 12.0506 0.2148 5.1532 11.9871 1.8940 1.2665 2.4574 0.9173 1.0106 6.8404 1.1491 2.4239 2.0650 0.3886 3.0520 2.0412 3.0608 2.2210 2.2056 0.8544 3.3705 5.4291 5.8514 0.8475 7.3839 6.4403 8.5883 8.0179 6.0740 17.3076 6.7058 7.3061 7.3034 0.5868 2.2799 8.3251 14.0588 21.2207 5.7323 2.4329 20.4134 2.5567 11.0685 12.0597 20.3977 38.7198 61.3434 83.9152 25.5339 31.3435 42.2738 17.4914 35.9835 52.8022 20.9424 92.0623 47.0619 77.8911 19.6843 40.5135 49.7214 39.0696 6.2299 2.4894 117.0158 58.1227 34.6289 14.7024 70.1064 15.8404 57.4672 44.3975 12.5100 31.0025 15.4656 13.3075 4.4244 8 8 7 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 0.08 0.06 0.00 0.04 0.00 0.13 0.02 0.00 0.01 -0.01 -0.04 0.00 -0.01 -0.07 0.00 -0.02 -0.03 0.00 -0.01 -0.06 0.01 -0.02 0.02 -0.01 0.01 -0.06 -0.01 0.01 -0.08 0.01 0.02 -0.03 0.01 -0.03 -0.05 -0.01 0.01 -0.09 0.01 -0.04 -0.06 0.00 0.02 0.04 -0.01 -0.05 0.00 0.00 0.00 -0.02 0.02 -0.06 0.03 -0.02 -0.04 -0.01 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