Gaussian 09 GINC-KIMIK2034 CBGUSER 000222810 EM64L-G09RevD.01 4-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 316.2222999999998 0 1 AuxInfo=1/0/N:25,21,20,16,14,22,15,18,17,19,12,24,10,23,6,7,11,5,9,8,13,4,3,1,2/CRV:12.3,22.1/rA:59OOOO1CCCCCCCCCCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s5;s9;s1s5;s8s11;s2s8;s6;s7;s10s14;s13s15;s9;s10;s8;s9;s18;s3s19s22;s4s13;s24;s5;s6;s7;s10;s11;s12;s12;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s1;s2;s25;s25;s25;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8666.inp" -scrdir="/scratch/" chk=000222810.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 000222810 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 15 15 16 16 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 24 25 25 25 11 54 13 55 23 59 24 6 9 11 26 7 14 27 8 15 28 12 13 20 10 18 21 16 19 29 12 30 31 32 17 24 16 33 34 17 35 36 37 38 39 40 22 41 42 23 43 44 45 46 47 48 49 50 23 51 52 53 25 56 57 58 1.4382 0.9765 1.4368 0.9798 1.4469 0.9718 1.2099 1.5591 1.562 1.5523 1.1175 1.5341 1.5371 1.12 1.5618 1.5388 1.1205 1.5289 1.5698 1.5339 1.5658 1.5517 1.5434 1.5399 1.5406 1.1187 1.5444 1.1151 1.1068 1.1068 1.549 1.5471 1.5312 1.1065 1.1068 1.5443 1.1008 1.1037 1.1064 1.1075 1.1085 1.1022 1.5276 1.1128 1.1071 1.5333 1.1087 1.1045 1.0987 1.0956 1.0973 1.0956 1.0965 1.0945 1.5313 1.1073 1.1075 1.1111 1.4923 1.1055 1.099 1.0983 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 11 13 23 6 6 6 9 9 11 5 5 5 7 7 14 6 6 6 8 8 15 7 7 7 12 12 13 5 5 5 10 10 18 9 9 9 16 16 19 1 1 1 5 5 12 8 8 8 11 11 31 2 2 2 8 8 17 6 6 6 16 16 33 7 7 7 17 17 35 10 10 10 14 14 37 13 13 13 15 15 39 9 9 9 22 22 41 10 10 10 23 23 43 8 8 8 45 45 46 9 9 9 48 48 49 18 18 18 23 23 51 3 3 3 19 19 22 4 4 13 24 24 24 56 56 57 1 2 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 25 25 25 54 55 59 9 11 26 11 26 26 7 14 27 14 27 27 8 15 28 15 28 28 12 13 20 13 20 20 10 18 21 18 21 21 16 19 29 19 29 29 5 12 30 12 30 30 11 31 32 31 32 32 8 17 24 17 24 24 16 33 34 33 34 34 17 35 36 35 36 36 14 37 38 37 38 38 15 39 40 39 40 40 22 41 42 41 42 42 23 43 44 43 44 44 45 46 47 46 47 47 48 49 50 49 50 50 23 51 52 51 52 52 19 22 53 22 53 53 13 25 25 56 57 58 57 58 58 111.5373 110.4085 110.9672 110.0613 110.7095 108.1187 113.1356 106.9524 107.643 108.5336 111.0919 108.5176 111.1154 109.2903 108.2427 110.517 119.3602 107.2698 103.8666 108.2312 107.143 107.337 100.6988 113.5778 115.8382 110.5201 108.6528 109.8738 112.0912 110.5174 108.1373 109.074 107.0468 111.7117 112.424 107.171 109.7916 107.8593 107.6628 111.4603 106.2581 101.5616 114.8966 111.0666 110.6874 110.6799 110.6139 111.4686 110.6908 108.8488 104.3648 111.1153 110.4977 103.4149 104.7697 113.8402 113.3623 110.9238 109.8664 110.3308 109.7159 110.0469 105.8321 104.6159 111.9549 111.3613 111.712 110.903 106.402 112.0283 109.9666 109.4418 109.8274 109.8839 105.485 107.2582 110.2612 110.4862 111.0649 112.0597 105.7509 114.0047 109.552 109.1108 109.2196 109.3707 105.2123 111.5628 110.271 109.8266 109.0433 110.3748 105.5902 112.0688 111.7946 111.6178 106.9776 106.8004 107.2705 111.7778 111.2097 111.7507 107.3962 107.3396 107.1125 110.437 110.6201 111.3129 109.8482 109.3481 105.1422 109.449 103.8238 107.8116 111.8923 111.6202 111.8536 120.4177 123.5589 116.0211 110.7901 111.5564 111.8662 106.1081 108.2922 107.9891 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 54 54 54 55 55 55 59 59 59 9 9 9 11 11 11 26 26 26 6 6 6 11 11 11 26 26 26 6 6 6 9 9 9 26 26 26 5 5 5 14 14 14 27 27 27 5 5 5 7 7 7 27 27 27 6 6 6 15 15 15 28 28 28 6 6 6 8 8 8 28 28 28 7 7 7 13 13 13 20 20 20 7 7 7 12 12 12 20 20 20 7 7 7 12 12 12 13 13 13 5 5 5 18 18 18 21 21 21 5 5 5 10 10 10 21 21 21 5 5 5 10 10 10 18 18 18 9 9 9 19 19 19 29 29 29 9 9 9 16 16 16 29 29 29 1 1 1 5 5 5 30 30 30 2 2 2 8 8 8 24 24 24 2 2 8 8 17 17 6 6 6 33 33 33 34 34 34 7 7 7 35 35 35 36 36 36 9 9 9 41 41 41 42 42 42 10 10 10 43 43 43 44 44 44 18 18 18 51 51 51 52 52 52 4 4 4 13 13 13 1 1 1 2 2 2 3 3 3 5 5 5 5 5 5 5 5 5 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 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 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 11 11 11 13 13 13 23 23 23 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 14 14 14 14 14 14 14 14 14 8 8 8 8 8 8 8 8 8 15 15 15 15 15 15 15 15 15 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 20 20 20 20 20 20 20 20 20 10 10 10 10 10 10 10 10 10 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 17 17 17 24 24 24 24 24 24 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 25 25 25 25 25 25 5 12 30 8 17 24 19 22 53 7 14 27 7 14 27 7 14 27 10 18 21 10 18 21 10 18 21 1 12 30 1 12 30 1 12 30 8 15 28 8 15 28 8 15 28 16 33 34 16 33 34 16 33 34 12 13 20 12 13 20 12 13 20 17 35 36 17 35 36 17 35 36 11 31 32 11 31 32 11 31 32 2 17 24 2 17 24 2 17 24 45 46 47 45 46 47 45 46 47 16 19 29 16 19 29 16 19 29 22 41 42 22 41 42 22 41 42 48 49 50 48 49 50 48 49 50 14 37 38 14 37 38 14 37 38 23 43 44 23 43 44 23 43 44 8 31 32 8 31 32 8 31 32 15 39 40 15 39 40 15 39 40 4 25 4 25 4 25 10 37 38 10 37 38 10 37 38 13 39 40 13 39 40 13 39 40 23 51 52 23 51 52 23 51 52 3 22 53 3 22 53 3 22 53 3 19 53 3 19 53 3 19 53 56 57 58 56 57 58 -53.606 72.2554 -171.9424 -68.2333 47.6235 169.2504 60.948 -179.4408 -60.6445 -179.3707 58.1808 -60.7026 -53.5506 -175.9991 65.1175 64.1357 -58.3128 -177.1962 -56.3578 -176.6195 64.0596 179.2101 58.9484 -60.3725 60.8635 -59.3982 -178.7191 170.1288 49.1923 -77.4012 -65.7929 173.2706 46.6772 52.1517 -68.7847 164.6218 63.5781 -176.1485 -54.2068 -173.9877 -53.7142 68.2275 -54.6012 65.6723 -172.386 -57.2243 -178.7029 64.9865 -178.1653 60.3561 -55.9545 61.8241 -59.6545 -175.9651 -65.7849 172.639 56.6886 165.0469 43.4708 -72.4796 51.4085 -70.1676 173.882 -158.1474 80.6993 -38.2854 -34.5688 -155.7221 85.2932 79.848 -41.3053 -160.29 57.6076 -65.4497 178.9075 169.1539 46.0966 -69.5462 -66.7434 170.1993 54.5565 83.5637 -35.7778 -160.1698 -31.8047 -151.1461 84.4618 -156.8712 83.7874 -40.6047 69.8351 -170.0688 -49.9106 -169.4671 -49.371 70.7872 -41.3331 78.763 -161.0788 55.0081 -68.9497 172.9474 177.6383 53.6806 -64.4223 -66.2791 169.7632 51.6603 66.2424 -56.4794 -171.1718 -55.0241 -177.7459 67.5617 -172.4188 64.8593 -49.8331 -55.3855 64.6404 -175.7128 65.509 -174.4651 -54.8183 -177.7128 -57.6869 61.9598 -54.7581 -177.1898 67.3758 70.6678 -51.7639 -167.1983 -172.2843 65.284 -50.1503 -55.1129 66.2161 -177.8257 179.8702 -58.8007 57.1574 62.6993 -175.9717 -60.0135 -175.7012 -52.6885 61.4637 -51.9568 71.0559 -174.792 74.8307 -162.1566 -48.0044 -104.306 134.6381 18.0989 15.4495 -105.6064 137.8544 140.1448 19.089 -97.4503 -144.4027 36.123 94.9139 -84.5604 -24.722 155.8037 55.4251 177.9359 -66.4562 176.9919 -60.4972 55.1107 -66.9509 55.5599 171.1678 11.6696 132.217 -109.7516 132.9833 -106.4692 11.5622 -108.4991 12.0484 130.0798 56.2795 178.1062 -65.3817 179.1828 -58.9906 57.5215 -66.1639 55.6627 172.1748 169.3729 54.8544 -71.3586 47.3333 -67.1852 166.6018 -68.2286 177.2529 51.0399 -172.5616 -54.6293 71.4564 65.1574 -176.9103 -50.8246 -49.7459 68.1864 -165.7279 130.9556 -111.0698 10.0174 -49.5883 68.3862 -170.5266 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 354 354 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 59 59 59 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= 23871 NPrTT= 118968 LenC2= 21279 LenP2D= 66554. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 6.95D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 354 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00111 0.00211 0.00250 0.00264 0.00332 0.00448 0.00484 0.00517 0.00530 0.00558 0.00582 0.00664 0.00947 0.01079 0.01206 0.01359 0.01482 0.01774 0.02165 0.02209 0.02403 0.02768 0.02918 0.03001 0.03527 0.03588 0.03612 0.03705 0.03865 0.04008 0.04132 0.04268 0.04404 0.04436 0.04550 0.04650 0.04714 0.04757 0.04784 0.04825 0.04885 0.04942 0.04984 0.05140 0.05173 0.05215 0.05249 0.05329 0.05399 0.05513 0.05539 0.05554 0.05596 0.05664 0.05856 0.05870 0.06245 0.06499 0.06599 0.06760 0.06920 0.06933 0.06970 0.07280 0.07367 0.07411 0.07550 0.07710 0.07876 0.08018 0.08145 0.08167 0.08199 0.08314 0.08527 0.08642 0.08815 0.09301 0.09834 0.10064 0.10876 0.11797 0.11998 0.13047 0.13588 0.14597 0.14750 0.15103 0.15285 0.15804 0.15921 0.15999 0.16001 0.16008 0.16028 0.16055 0.16076 0.16081 0.16219 0.16295 0.16519 0.17286 0.17605 0.18320 0.18621 0.19299 0.20289 0.21496 0.21635 0.23903 0.23962 0.25041 0.25756 0.26295 0.26527 0.26836 0.27157 0.27338 0.27625 0.27806 0.27951 0.28111 0.28221 0.28531 0.28574 0.28670 0.28766 0.28982 0.29206 0.29766 0.29861 0.31604 0.31735 0.31757 0.31884 0.32065 0.32157 0.32474 0.32745 0.32771 0.32863 0.32878 0.32891 0.32900 0.32922 0.32950 0.32970 0.32979 0.33007 0.33067 0.33169 0.33303 0.33343 0.33453 0.33693 0.33734 0.33881 0.33945 0.34058 0.34097 0.34260 0.34276 0.34642 0.37616 0.38544 0.39541 0.40385 0.51444 0.51883 0.52779 0.92428 RFO step: Lambda=-1.72890115D-07. 1 2 3 0.00069872 0.00000129 0.00000000 0.00000127 0.00000007 0.00000007 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 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 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 2.80285 1.87443 2.80202 1.87112 2.79425 1.87343 2.38274 2.98196 2.99555 2.95814 2.10630 2.91091 2.92286 2.09711 2.94984 2.92557 2.11373 2.91003 3.01659 2.93467 2.98199 2.96125 2.94041 2.92496 2.94083 2.10343 2.93767 2.08532 2.09765 2.09087 2.95589 2.91617 2.91285 2.09185 2.09697 2.95897 2.08584 2.09073 2.09462 2.09338 2.08419 2.08831 2.91807 2.08083 2.10100 2.90966 2.09049 2.09943 2.08286 2.08726 2.08489 2.08605 2.08857 2.09131 2.89354 2.08945 2.09316 2.10643 2.86477 2.08837 2.08747 2.08052 1.88742 1.89150 1.89707 1.94057 1.91779 1.85348 2.01024 1.87880 1.85382 1.91898 1.95342 1.89408 1.93882 1.88788 1.86830 1.97777 2.08659 1.83682 1.81200 1.86193 1.87677 1.88348 1.73758 1.96983 2.02963 1.92687 1.91061 1.91294 1.98796 1.93346 1.86312 1.91215 1.85146 1.96468 1.96655 1.84612 1.93097 1.88391 1.86488 1.97814 1.87071 1.78891 1.99146 1.91293 1.91012 1.95699 1.90675 1.95350 1.90377 1.87096 1.86918 1.93952 1.94093 1.82805 1.79684 1.98120 1.98110 1.94946 1.90700 1.91042 1.91318 1.92522 1.85616 1.81639 1.96207 1.92545 1.95750 1.93417 1.86941 1.94765 1.91319 1.91495 1.92262 1.90486 1.85843 1.86920 1.90632 1.90266 1.94998 1.96399 1.87103 2.00461 1.91188 1.86414 1.91703 1.88846 1.87248 1.96755 1.94403 1.89353 1.87641 1.91839 1.86105 1.96460 1.92580 1.94728 1.86347 1.88573 1.87263 1.98143 1.93458 1.91871 1.88276 1.87361 1.86826 1.92694 1.92507 1.94728 1.91211 1.88825 1.86264 1.94656 1.86564 1.91260 1.93208 1.90208 1.90430 2.09869 2.12860 2.05582 1.90824 1.93692 1.91602 1.84473 1.92331 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2.08858 2.09129 2.89360 2.08944 2.09322 2.10643 2.86471 2.08840 2.08750 2.08054 1.88740 1.89143 1.89718 1.94051 1.91768 1.85348 2.01016 1.87896 1.85393 1.91884 1.95348 1.89394 1.93886 1.88810 1.86826 1.97775 2.08666 1.83652 1.81212 1.86199 1.87686 1.88348 1.73766 1.96977 2.02964 1.92684 1.91061 1.91307 1.98800 1.93320 1.86316 1.91219 1.85148 1.96472 1.96657 1.84602 1.93113 1.88386 1.86479 1.97824 1.87076 1.78880 1.99148 1.91287 1.91012 1.95684 1.90689 1.95346 1.90383 1.87092 1.86922 1.93955 1.94085 1.82800 1.79680 1.98121 1.98123 1.94944 1.90692 1.91049 1.91325 1.92522 1.85611 1.81648 1.96189 1.92560 1.95747 1.93419 1.86936 1.94771 1.91328 1.91485 1.92269 1.90479 1.85836 1.86922 1.90623 1.90272 1.94982 1.96414 1.87106 2.00473 1.91183 1.86412 1.91725 1.88838 1.87226 1.96762 1.94410 1.89351 1.87631 1.91837 1.86103 1.96455 1.92579 1.94732 1.86350 1.88568 1.87268 1.98134 1.93445 1.91878 1.88273 1.87368 1.86841 1.92693 1.92511 1.94742 1.91209 1.88812 1.86263 1.94661 1.86558 1.91271 1.93205 1.90210 1.90423 2.09874 2.12849 2.05588 1.90830 1.93708 1.91597 1.84452 1.92322 1.93361 -1.13989 1.07324 3.08341 -1.16741 0.82319 2.96986 1.02584 3.13985 -1.08199 3.11830 0.95474 -1.10307 -0.91873 -3.08228 1.14309 1.07929 -1.08427 3.14110 -0.93350 -3.01936 1.17853 -3.12920 1.06813 -1.01717 1.08988 -0.99598 -3.08128 3.04010 0.89213 -1.25669 -1.03568 3.09953 0.95071 1.04237 -1.10560 3.02876 1.03744 -3.10024 -0.99041 -3.07371 -0.92821 1.18162 -1.02798 1.11752 -3.05583 -0.96160 -3.08138 1.17576 -3.11389 1.04951 -0.97653 1.11149 -1.00829 -3.03434 -1.04531 3.11261 1.08864 2.94725 0.82198 -1.20200 0.96745 -1.15782 3.10139 -2.82862 1.33231 -0.75296 -0.60407 -2.72632 1.47159 1.36502 -0.75724 -2.84250 0.96238 -1.15033 3.06557 2.89546 0.78274 -1.28454 -1.19776 2.97271 0.90543 1.36050 -0.71861 -2.86764 -0.65606 -2.73517 1.39899 -2.85422 1.34986 -0.79917 1.15504 -3.04843 -0.96835 -3.01872 -0.93901 1.14107 -0.76291 1.31681 -2.88630 0.95422 -1.24452 3.00745 3.11514 0.91639 -1.11482 -1.17046 2.91398 0.88277 1.15374 -1.01336 -3.03565 -0.96016 -3.12725 1.13364 -2.99845 1.11764 -0.90465 -0.89438 1.22771 -2.99333 1.21817 -2.94293 -0.88078 -3.05993 -0.93785 1.12430 -0.97501 -3.10994 1.13838 1.24275 -0.89219 -2.92706 -3.00574 1.14252 -0.89235 -0.96474 1.14634 -3.09361 3.10172 -1.07039 0.97284 1.05525 -3.11686 -1.07362 3.13825 -1.03046 0.98785 -0.93964 1.17484 -3.09004 1.21068 -2.95803 -0.93972 -1.71150 2.45731 0.41811 0.36670 -1.74768 2.49631 2.51572 0.40134 -1.63786 -2.67989 0.47508 1.48458 -1.64364 -0.55956 2.59542 0.96541 3.09493 -1.15382 3.08153 -1.07213 0.96230 -1.16349 0.96603 3.00046 0.13661 2.22320 -1.95405 2.26180 -1.93480 0.17113 -1.93318 0.15340 2.25934 1.00868 3.12443 -1.09165 -3.11028 -0.99453 1.07258 -1.07165 1.04410 3.11121 3.03615 0.96133 -1.13301 0.88683 -1.18799 3.00085 -1.13225 3.07612 0.98177 -3.08185 -0.95862 1.13445 1.07787 -3.08209 -0.98902 -0.94632 1.17691 -3.01320 1.99040 -2.26478 -0.12132 -1.16482 0.86319 3.00665 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000124 0.000014 0.008382 0.000699 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.778010e-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 1 1 2 2 3 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 15 15 16 16 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 24 25 25 25 11 54 13 55 23 59 24 6 9 11 26 7 14 27 8 15 28 12 13 20 10 18 21 16 19 29 12 30 31 32 17 24 16 33 34 17 35 36 37 38 39 40 22 41 42 23 43 44 45 46 47 48 49 50 23 51 52 53 25 56 57 58 1.4832 0.9919 1.4828 0.9902 1.4787 0.9914 1.2609 1.578 1.5852 1.5654 1.1146 1.5404 1.5467 1.1097 1.561 1.5481 1.1185 1.5399 1.5963 1.553 1.578 1.567 1.556 1.5478 1.5562 1.1131 1.5545 1.1035 1.11 1.1064 1.5642 1.5432 1.5414 1.107 1.1097 1.5658 1.1038 1.1064 1.1084 1.1078 1.1029 1.1051 1.5442 1.1011 1.1118 1.5397 1.1062 1.111 1.1022 1.1045 1.1033 1.1039 1.1052 1.1067 1.5312 1.1057 1.1077 1.1147 1.516 1.1051 1.1046 1.101 -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 = -0.0001|-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 = 0.0|-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 11 13 23 6 6 6 9 9 11 5 5 5 7 7 14 6 6 6 8 8 15 7 7 7 12 12 13 5 5 5 10 10 18 9 9 9 16 16 19 1 1 1 5 5 12 8 8 8 11 11 31 2 2 2 8 8 17 6 6 6 16 16 33 7 7 7 17 17 35 10 10 10 14 14 37 13 13 13 15 15 39 9 9 9 22 22 41 10 10 10 23 23 43 8 8 8 45 45 46 9 9 9 48 48 49 18 18 18 23 23 51 3 3 3 19 19 22 4 4 13 24 24 24 56 56 57 1 2 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 25 25 25 54 55 59 9 11 26 11 26 26 7 14 27 14 27 27 8 15 28 15 28 28 12 13 20 13 20 20 10 18 21 18 21 21 16 19 29 19 29 29 5 12 30 12 30 30 11 31 32 31 32 32 8 17 24 17 24 24 16 33 34 33 34 34 17 35 36 35 36 36 14 37 38 37 38 38 15 39 40 39 40 40 22 41 42 41 42 42 23 43 44 43 44 44 45 46 47 46 47 47 48 49 50 49 50 50 23 51 52 51 52 52 19 22 53 22 53 53 13 25 25 56 57 58 57 58 58 108.1414 108.3748 108.6939 111.1863 109.8814 106.1966 115.1782 107.6476 106.2159 109.9496 111.9228 108.5227 111.0862 108.1674 107.0456 113.3177 119.5531 105.2418 103.8201 106.6805 107.5309 107.9155 99.5558 112.8628 116.2891 110.4017 109.4702 109.6035 113.9016 110.7792 106.7492 109.5582 106.0806 112.5678 112.675 105.7746 110.6367 107.9401 106.8498 113.3392 107.1839 102.4969 114.1025 109.6029 109.4418 112.1275 109.2485 111.9273 109.078 107.1981 107.0963 111.1262 111.2069 104.7398 102.9514 113.5142 113.5086 111.6956 109.2631 109.4592 109.6169 110.3071 106.3502 104.0714 112.4184 110.32 112.1566 110.8198 107.1092 111.592 109.6177 109.7183 110.158 109.1406 106.4802 107.0973 109.2239 109.0141 111.7258 112.5284 107.2022 114.8556 109.5428 106.8075 109.8379 108.2007 107.2852 112.7325 111.3849 108.4911 107.5103 109.9155 106.6303 112.5634 110.3404 111.5707 106.7692 108.0446 107.2938 113.5278 110.8435 109.9343 107.8742 107.3499 107.0437 110.4054 110.2986 111.5711 109.5558 108.1888 106.7216 111.5299 106.8933 109.584 110.7 108.9812 109.1085 120.2462 121.9598 117.7896 109.334 110.9772 109.7801 105.6953 110.1976 110.7802 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 54 54 54 55 55 55 59 59 59 9 9 9 11 11 11 26 26 26 6 6 6 11 11 11 26 26 26 6 6 6 9 9 9 26 26 26 5 5 5 14 14 14 27 27 27 5 5 5 7 7 7 27 27 27 6 6 6 15 15 15 28 28 28 6 6 6 8 8 8 28 28 28 7 7 7 13 13 13 20 20 20 7 7 7 12 12 12 20 20 20 7 7 7 12 12 12 13 13 13 5 5 5 18 18 18 21 21 21 5 5 5 10 10 10 21 21 21 5 5 5 10 10 10 18 18 18 9 9 9 19 19 19 29 29 29 9 9 9 16 16 16 29 29 29 1 1 1 5 5 5 30 30 30 2 2 2 8 8 8 24 24 24 2 2 8 8 17 17 6 6 6 33 33 33 34 34 34 7 7 7 35 35 35 36 36 36 9 9 9 41 41 41 42 42 42 10 10 10 43 43 43 44 44 44 18 18 18 51 51 51 52 52 52 4 4 4 13 13 1 1 1 2 2 2 3 3 3 5 5 5 5 5 5 5 5 5 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 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 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 24 24 24 24 24 11 11 11 13 13 13 23 23 23 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 14 14 14 14 14 14 14 14 14 8 8 8 8 8 8 8 8 8 15 15 15 15 15 15 15 15 15 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 20 20 20 20 20 20 20 20 20 10 10 10 10 10 10 10 10 10 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 17 17 17 24 24 24 24 24 24 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 25 25 25 25 25 5 12 30 8 17 24 19 22 53 7 14 27 7 14 27 7 14 27 10 18 21 10 18 21 10 18 21 1 12 30 1 12 30 1 12 30 8 15 28 8 15 28 8 15 28 16 33 34 16 33 34 16 33 34 12 13 20 12 13 20 12 13 20 17 35 36 17 35 36 17 35 36 11 31 32 11 31 32 11 31 32 2 17 24 2 17 24 2 17 24 45 46 47 45 46 47 45 46 47 16 19 29 16 19 29 16 19 29 22 41 42 22 41 42 22 41 42 48 49 50 48 49 50 48 49 50 14 37 38 14 37 38 14 37 38 23 43 44 23 43 44 23 43 44 8 31 32 8 31 32 8 31 32 15 39 40 15 39 40 15 39 40 4 25 4 25 4 25 10 37 38 10 37 38 10 37 38 13 39 40 13 39 40 13 39 40 23 51 52 23 51 52 23 51 52 3 22 53 3 22 53 3 22 53 3 19 53 3 19 53 3 19 53 56 57 58 56 57 -65.6209 61.1757 176.3515 -66.9582 47.0992 170.0899 58.7409 179.8679 -62.0216 178.6647 54.7019 -63.208 -52.6266 -176.5895 65.5006 61.8467 -62.1162 179.9739 -53.488 -172.9895 67.5246 -179.3071 61.1914 -58.2945 62.4397 -57.0618 -176.5477 174.1551 51.094 -72.0266 -59.3568 177.5821 54.4615 59.6941 -63.3669 173.5125 59.4334 -177.65 -56.7602 -176.1188 -53.2022 67.6876 -58.9132 64.0034 -175.1068 -55.0987 -176.5514 67.3611 -178.4224 60.1249 -55.9626 63.6894 -57.7633 -173.8508 -59.8849 178.3496 62.3856 168.8806 47.1151 -68.8489 55.4562 -66.3093 177.7267 -162.0901 76.3091 -43.1719 -34.6398 -156.2406 84.2784 78.1715 -43.4293 -162.9103 55.1352 -65.9104 175.65 165.8856 44.84 -73.5996 -68.6371 170.3173 51.8776 77.955 -41.1745 -164.2968 -37.5816 -156.7111 80.1665 -163.5289 77.3416 -45.7807 66.2194 -174.6209 -55.4462 -172.9161 -53.7564 65.4182 -43.667 75.4926 -165.3327 54.6796 -71.2843 172.3266 178.4823 52.5184 -63.8706 -67.0683 166.9678 50.5788 66.0792 -58.0666 -173.9525 -55.0261 -179.1718 64.9422 -171.8073 64.0469 -51.839 -51.2778 70.321 -171.5347 69.7616 -168.6396 -50.4953 -175.3601 -53.7613 64.383 -55.8779 -178.1893 65.2161 71.1793 -51.132 -167.7266 -172.2373 65.4513 -51.1432 -55.2771 65.6806 -177.2516 177.7249 -61.3174 55.7504 60.4688 -178.5735 -61.5057 179.8328 -59.0234 56.6136 -53.8227 67.3211 -177.0419 69.3852 -169.4709 -53.8339 -98.0791 140.7622 23.9254 20.9942 -100.1644 142.9988 144.1203 22.9617 -93.8751 -153.5606 27.1855 85.0461 -94.2078 -32.0711 148.675 55.3248 177.3253 -66.1049 176.5725 -61.427 55.1428 -66.6484 55.3521 171.9219 7.8563 127.42 -111.9198 129.631 -110.8053 9.8549 -110.72 8.8437 129.5039 57.8007 179.0244 -62.5441 -178.2098 -56.986 61.4455 -61.3936 59.8302 178.2617 173.9588 55.076 -64.9269 50.8154 -68.0674 171.9297 -64.8741 176.2432 56.2402 -176.5787 -54.9264 65.0003 61.7572 -176.5906 -56.6639 -54.2259 67.4264 -172.6469 114.0988 -129.6976 -6.8998 -66.6609 49.5428 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 316.2222999999998 AuxInfo=1/0/N:25,21,20,16,14,22,15,18,17,19,12,24,10,23,6,7,11,5,9,8,13,4,3,1,2/CRV:12.3,22.1/rA:59OOOO1CCCCCCCCCCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s5;s9;s1s5;s8s11;s2s8;s6;s7;s10s14;s13s15;s9;s10;s8;s9;s18;s3s19s22;s4s13;s24;s5;s6;s7;s10;s11;s12;s12;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s1;s2;s25;s25;s25;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4515650 0.1330042 0.1251110 -9.95615 -9.94746 -9.94287 -9.91389 -9.90654 -9.90482 -9.90311 -9.90287 -9.89904 -9.89349 -9.89179 -9.89083 -9.89018 -9.88971 -9.88957 -9.88381 -9.88366 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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 59 H 1S 2S 1 -3.1268 2.7595 1.0521 4.3010 -169.8619 -156.2069 -152.7271 -11.6990 6.6311 3.8519 -10.2633 3.3917 6.8716 -11.6990 6.6311 3.8519 -169.1447 14.6471 30.9290 23.8538 17.2279 33.3943 4.6381 14.6718 15.6954 -9.9790 -9243.3975 -2103.1253 -1336.2552 -286.8884 208.7286 47.5257 -30.9890 92.9313 50.0321 -1749.2548 -1737.4582 -564.7593 158.4620 10.0303 -32.7982 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 316.2222999999998 AuxInfo=1/0/N:25,21,20,16,14,22,15,18,17,19,12,24,10,23,6,7,11,5,9,8,13,4,3,1,2/CRV:12.3,22.1/rA:59OOOO1CCCCCCCCCCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s5;s9;s1s5;s8s11;s2s8;s6;s7;s10s14;s13s15;s9;s10;s8;s9;s18;s3s19s22;s4s13;s24;s5;s6;s7;s10;s11;s12;s12;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s1;s2;s25;s25;s25;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4311720 0.1288672 0.1222865 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= 300 303 303 303 304 MxSgAt= 59 MxSgA2= 59. 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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= 23871 NPrTT= 118968 LenC2= 21156 LenP2D= 65991. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 7.10D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 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= 304 304 304 304 304 MxSgAt= 59 MxSgA2= 59. 1 Closed 1 0 1 -1119.41673264666 -1119.64258632769 -0.225853681030 -1119.95410462703 -0.311518299344 -1119.95169701143 0.002407615596 -1120.02701545132 -0.075318439882 -1120.03154532460 -0.004529873282 -1120.03172802413 -0.000182699535 -1120.03176373818 -0.000035714051 -1120.03226247566 -0.000498737478 -1120.03227563633 -0.000013160664 -1120.03227276347 0.000002872856 -1120.03227619924 -0.000003435770 -1120.03227630996 -0.000000110717 -1120.03227631168 -0.000000001723 -1120.03227631191 -0.000000000226 -1120.03227631188 0.000000000025 -1120.03227631 16 1.115392429476e+03 -7.742353800924e+03 2.941420662914e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 325856 IEndB= 325856 NGot= 939524096 MDV= 939316323 LenX= 939316323 LenY= 939214758 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.23016821e+00 1.08567231e+00 4.13924937e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.007451207 -0.029166106 -0.006844006 0.002161383 -0.015762500 0.022516349 0.001051838 -0.016775931 0.018672439 0.045659650 0.038883804 -0.044736621 0.000637206 0.002817368 -0.005085297 0.001738745 0.003401330 0.007246861 0.003125269 0.000077147 -0.006883501 0.001464549 -0.000075247 0.005538567 -0.008023510 -0.002246748 -0.004813621 -0.002807761 0.006018851 -0.003047990 0.006278501 0.001536319 -0.001674258 0.007252773 -0.000183414 -0.003607345 0.005109130 0.003902329 -0.004249482 0.001504106 0.004141503 -0.002111107 -0.004811845 0.007072204 -0.000456398 -0.003709920 0.007398029 -0.004870434 0.009531369 0.008057193 -0.006865658 0.001620160 -0.012890979 -0.009599773 0.001237101 -0.002884308 -0.004051800 -0.002119832 0.008359414 -0.005675032 0.003512828 0.000959481 -0.000097147 -0.004885321 -0.002775260 -0.004259000 0.005219175 -0.002388387 0.007253170 -0.041652697 -0.025948832 0.036217737 0.009290974 -0.017640658 0.008941982 0.005001366 0.000407486 -0.002095760 -0.000699692 0.001667841 0.009689718 -0.000143730 -0.001482269 -0.003188184 0.003061116 -0.001805970 0.001936189 0.003058954 0.005390767 0.007420296 -0.003478804 0.002711506 0.001267223 -0.002628984 -0.000370282 -0.002810426 0.000449181 0.000163606 -0.000627025 0.000948001 -0.001253118 0.001651436 -0.001243490 0.001995804 0.001400570 -0.000880743 -0.000481991 -0.002568047 -0.001897061 0.000586031 0.000943068 0.001697294 0.000362489 -0.000039109 -0.001688739 -0.002336552 0.001166416 0.000658467 -0.002514051 0.002526228 -0.003729503 0.006500591 0.001358730 -0.003119931 0.004201422 -0.000485021 -0.003240907 -0.003473144 0.000347730 -0.003223078 0.002783677 -0.000565866 0.002408486 0.002635105 -0.000520259 0.002778880 -0.005509101 -0.000758867 -0.001766759 -0.001532302 -0.003676342 0.002033117 0.003435206 -0.003677973 0.001144671 -0.004656287 -0.002497446 -0.007211094 0.000703902 -0.001876312 -0.001100660 0.001628548 -0.000370029 -0.001415880 0.004065138 0.001904912 0.003072484 0.000751987 -0.008072175 -0.000727964 0.001723629 0.011766967 -0.005734450 0.004055905 0.004434699 -0.002068762 0.001562091 -0.001864956 -0.004787210 -0.001232048 -0.001803771 0.002503441 0.002200651 -0.003839889 -0.008960680 0.013227127 0.006064640 0.045659650 0.009174485 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1120.05203637244 -1120.05204514089 -0.000008768453 -1120.05204480425 0.000000336636 -1120.05204525308 -0.000000448826 -1120.05204527509 -0.000000022013 -1120.05204528014 -0.000000005048 -1120.05204528037 -0.000000000230 -1120.05204528043 -0.000000000057 -1120.05204528 8 1.114330732092e+03 -7.672282701364e+03 2.906995214517e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 325856 IEndB= 325856 NGot= 939524096 MDV= 939316323 LenX= 939316323 LenY= 939214758 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.770358 -18.757283 -18.756856 -18.752799 -9.988729 -9.967199 -9.950359 -9.943739 -9.923735 -9.911958 -9.909724 -9.907527 -9.907341 -9.902386 -9.900346 -9.899004 -9.896507 -9.895349 -9.893299 -9.892311 -9.891108 -9.885799 -9.884971 -9.880985 -9.878963 -0.955796 -0.937654 -0.924743 -0.918810 -0.792196 -0.769638 -0.725534 -0.713700 -0.694705 -0.689035 -0.675299 -0.655982 -0.643178 -0.630627 -0.611545 -0.604550 -0.572343 -0.556527 -0.544624 -0.542113 -0.521862 -0.508771 -0.493138 -0.470313 -0.467964 -0.453985 -0.446019 -0.441738 -0.427730 -0.423222 -0.420514 -0.415773 -0.401722 -0.397304 -0.391889 -0.386388 -0.381757 -0.373969 -0.370775 -0.367794 -0.361196 -0.355558 -0.354932 -0.348602 -0.342041 -0.340994 -0.336162 -0.332008 -0.323539 -0.321552 -0.313377 -0.313291 -0.310565 -0.305851 -0.305050 -0.301826 -0.296429 -0.290687 -0.287685 -0.284672 -0.281530 -0.274808 -0.272402 -0.264969 -0.254302 -0.253576 -0.243564 -0.229521 -0.213727 -0.208695 -0.199103 -0.067702 0.022409 0.031327 0.045624 0.059550 0.062792 0.069532 0.075764 0.081404 0.085059 0.095237 0.099155 0.102557 0.105613 0.113100 0.117666 0.120818 0.121549 0.127613 0.129206 0.130977 0.134141 0.134968 0.140205 0.142320 0.142981 0.152955 0.154425 0.158791 0.162924 0.164722 0.168514 0.173727 0.176492 0.179370 0.182866 0.184742 0.190159 0.191992 0.198743 0.202321 0.206094 0.207800 0.209369 0.211565 0.215536 0.221055 0.224468 0.226470 0.228499 0.230442 0.239009 0.243549 0.247422 0.250781 0.256642 0.260762 0.266263 0.271459 0.274048 0.277079 0.284551 0.287762 0.293807 0.302306 0.305590 0.316102 0.323737 0.325912 0.326894 0.339020 0.343056 0.348205 0.360882 0.364542 0.367801 0.372421 0.375688 0.378428 0.383274 0.394932 0.399904 0.410883 0.415680 0.419216 0.426182 0.428916 0.439616 0.443867 0.453254 0.455265 0.459263 0.468915 0.480167 0.481495 0.486313 0.492189 0.499287 0.501232 0.508805 0.512377 0.516653 0.530599 0.543485 0.546941 0.549449 0.565898 0.568692 0.572150 0.583977 0.588684 0.595635 0.601400 0.620100 0.629679 0.647987 0.655233 0.661727 0.679907 0.689106 0.703467 0.755020 0.768255 0.777648 0.797173 0.804445 0.814308 0.815305 0.829940 0.839241 0.853703 0.857303 0.876215 0.879585 0.893146 0.897658 0.902668 0.909695 0.925710 0.934888 0.943516 0.953775 0.958163 0.974958 0.980260 0.984100 0.996276 1.001957 1.011114 1.019311 1.037925 1.049083 1.054120 1.061098 1.075710 1.087475 1.088853 1.099727 1.110371 1.112027 1.119971 1.126170 1.135073 1.143182 1.147533 1.159702 1.169106 1.170203 1.181533 1.187052 1.199339 1.213952 1.220165 1.238251 1.248891 1.254311 1.260059 1.264719 1.274777 1.307540 1.336005 1.343930 1.372699 1.375126 1.405780 1.431350 1.438970 1.457819 1.497419 1.516014 1.540852 1.623039 1.672004 1.738068 1.763316 1.810584 1.834899 22.408805 22.481269 22.526503 22.581351 22.594221 22.602092 22.614282 22.625965 22.634327 22.647905 22.664317 22.673933 22.683322 22.692906 22.703678 22.705096 22.722291 22.735766 22.748738 22.755866 22.778707 41.537825 41.549250 41.563624 41.578524 29.117083 29.117729 29.116631 29.118254 15.955207 15.958762 15.959396 15.960221 15.957906 15.959980 15.955938 15.956985 15.957235 15.958090 15.957227 15.956340 15.955246 15.956800 15.956875 15.955988 15.954238 15.955334 15.956465 15.955617 15.956419 2.555663 2.566447 2.508369 2.520661 1.360559 1.344569 1.441362 1.417239 1.398486 1.541428 1.489712 1.492015 1.497846 1.451340 1.447894 1.443876 1.401573 1.483984 1.355200 1.370881 1.397492 1.380152 1.178001 1.257654 1.908939 1.240282 1.537421 1.098819 1.362759 1.226603 1.024529 1.203224 1.097632 1.108481 1.161870 1.232577 1.199886 1.240050 1.182031 1.237892 1.131637 1.780604 1.447166 1.106769 1.238183 1.307580 1.270091 1.239840 1.544454 1.283853 1.319730 1.380245 1.289047 1.285081 1.372231 1.480791 1.490841 1.369099 1.700692 1.442442 1.421814 1.727730 1.487973 1.479817 1.647731 1.525425 1.608075 2.197320 2.191171 2.170562 2.296003 2.071137 1.401514 1.386894 1.423688 1.457287 1.148692 1.202641 1.292905 1.215873 1.210186 1.439155 1.299708 1.112079 1.355620 1.290635 1.288502 1.144654 1.295692 1.216410 1.205406 1.120070 1.373343 1.224641 1.371947 1.370416 1.307681 1.468262 1.339340 1.369125 1.197844 1.401408 1.544993 1.388157 1.414707 1.381905 1.400275 1.399451 1.399734 1.457907 1.378453 1.430282 1.387913 1.521707 1.593223 1.623344 1.356625 1.473554 1.450291 1.453851 1.441634 1.346513 1.552842 1.463593 1.473170 1.615163 1.582829 1.818527 1.604828 1.552904 1.582787 1.658959 1.696170 1.488703 1.730382 1.609110 1.706556 1.480333 1.741451 1.794227 1.586184 1.771587 1.610344 1.813760 1.788811 2.153978 2.128697 2.026386 1.940643 1.968454 2.027816 2.673719 2.214670 2.089068 2.205486 2.354850 1.940137 2.457816 2.401130 2.077551 2.092303 2.137019 2.349167 2.432564 2.277038 2.047146 2.041901 2.169557 2.203306 2.043144 2.230009 2.111724 2.044919 2.086172 2.081735 1.894589 2.175216 2.319257 2.213799 2.032123 2.093122 2.032111 2.133998 2.233073 2.233561 2.019917 2.208645 2.245969 2.186781 2.109335 2.257627 2.290837 2.216505 2.126061 2.235680 2.580867 2.449194 2.631636 2.616274 2.555203 2.505448 2.687159 2.709872 2.733528 2.896666 2.958723 2.816936 2.820784 2.874640 2.909764 2.843452 2.805992 2.838992 2.822618 2.939439 2.910605 2.885226 2.810962 2.862800 2.945196 2.913974 2.763855 2.910168 2.762963 2.896020 2.900279 2.803023 2.758564 2.792626 2.728789 2.850596 2.759233 2.776073 2.875989 2.748025 2.708477 2.815916 2.801007 2.806180 2.811829 2.886649 2.832964 2.810339 2.836578 2.958804 2.767279 2.815427 2.892864 2.814927 2.795817 2.930557 2.867458 2.916827 2.856597 2.940088 2.900163 3.041091 3.183914 3.368966 3.199697 3.094343 3.172817 3.463393 3.335242 5.146286 4.856196 4.974640 5.039966 57.422148 57.419649 57.415196 57.413580 57.413826 57.408348 57.405245 57.391901 57.398480 57.402656 57.396584 57.393242 57.379593 57.401436 57.386705 57.379975 57.389432 57.393144 57.398934 57.401253 57.399098 105.846728 105.845294 105.842284 105.843406 1.114330732092D+03 PT16258.200S Mon Dec 4 06:29:58 2017 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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|59 H 1S|2S 1.13226 0.85951 0.93928 0.90608 1.28883 1.11528 1.06754 0.46992 0.38156 0.26027 1.13227 0.85945 0.93758 0.92403 1.21904 1.23058 1.01827 0.42795 0.45189 0.26494 1.13230 0.85949 0.94199 0.90981 1.27030 1.17259 1.01757 0.45317 0.39627 0.28369 1.13245 0.85919 0.97275 0.85157 1.13472 1.25608 1.01552 0.30861 0.35563 0.29082 1.17432 0.81387 0.71523 0.61845 0.86763 0.86197 0.89124 0.03646 0.10458 0.16684 1.17428 0.81387 0.71549 0.61458 0.86896 0.86241 0.89723 0.03626 0.03710 0.06600 1.17433 0.81384 0.71534 0.62278 0.88226 0.85876 0.87609 0.06309 0.04833 0.10854 1.17434 0.81379 0.71819 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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 O O O O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.420525 -0.466008 -0.437172 -0.177332 -0.250574 -0.086181 -0.163364 0.362648 0.386666 -0.071154 -0.198324 -0.583590 0.180533 -0.540490 -0.566427 -0.502043 -0.575106 -0.520117 -0.540435 -0.857744 -0.835078 -0.463995 -0.085458 0.141261 -0.800364 0.242410 0.224508 0.199201 0.198683 0.254304 0.223264 0.224931 0.222718 0.216750 0.221849 0.238713 0.199528 0.217189 0.273122 0.231657 0.277738 0.198070 0.231577 0.190767 0.257643 0.230724 0.231985 0.216533 0.228425 0.223372 0.219871 0.200172 0.203808 0.327979 0.340155 0.285400 0.241042 0.247582 0.328703 0.00000 -9.96720 -9.95036 -9.94374 -9.92373 -9.91196 -9.90972 -9.90753 -9.90734 -9.90239 -9.90035 -9.89900 -9.89651 -9.89535 -9.89330 -9.89231 -9.89111 -9.88580 -9.88497 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162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 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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 59 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 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0.22375 0.51385 0.30215 0.51494 0.25318 0.51442 0.30435 0.51166 0.23566 0.51083 0.25598 0.51418 0.26470 0.51487 0.26889 0.51201 0.25364 0.51104 0.27409 0.51308 0.27010 0.51430 0.28470 0.51707 0.30077 0.48963 0.18329 0.48815 0.17329 0.49952 0.23456 0.50523 0.24144 0.50630 0.25152 0.49129 0.18104 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 O O O O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.431640 -0.465318 -0.443809 -0.217601 -0.177362 -0.129739 -0.124382 0.351347 0.358626 -0.061753 -0.219015 -0.569645 0.167506 -0.511396 -0.556357 -0.492888 -0.558273 -0.491076 -0.525394 -0.824658 -0.824980 -0.450786 -0.067923 0.143339 -0.770286 0.202389 0.229104 0.171757 0.188692 0.255344 0.216464 0.227598 0.220786 0.212965 0.222832 0.236788 0.196852 0.213811 0.275341 0.232409 0.266068 0.184002 0.231884 0.181232 0.252681 0.233187 0.221122 0.216238 0.234343 0.214874 0.216818 0.200996 0.182155 0.327076 0.338553 0.265918 0.253332 0.242178 0.327678 0.00000 -1.04440970e+00 1.22203578e+00 4.22646377e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.6546 3.1061 1.0743 4.2248 -170.9891 -154.8789 -155.4570 -11.3570 8.2969 2.5919 -10.5474 5.5628 4.9847 -11.3570 8.2969 2.5919 -153.0442 14.8464 26.2223 27.1261 29.3752 35.4154 6.9109 23.6074 20.9855 -15.9700 -9551.9505 -2109.2781 -1452.7728 -272.8543 273.6831 54.2696 -45.4952 74.3480 63.7433 -1790.8716 -1808.1550 -600.7620 153.6566 11.6385 -40.6005 0 -1120.0520453 6.592E-9 3.042E-5 -7.8417684,4.1357869,3.7059815,-8.4436205,6.1685347,1.9269921 C01 [X(C21H34O4)] -1.0444097 1.2220358 0.4226464 @ -0.000004670 -0.000017503 -0.000039385 0.000017207 -0.000026596 0.000034257 0.000006042 0.000011555 -0.000073730 0.000074169 0.000021427 -0.000093267 -0.000078589 -0.000033620 0.000011006 -0.000010876 0.000095802 -0.000046237 0.000093549 -0.000029178 0.000069566 -0.000021464 0.000040195 -0.000047735 0.000032004 0.000022483 0.000003532 0.000003870 0.000028167 0.000008876 0.000024550 -0.000027796 -0.000005186 -0.000028705 -0.000022865 0.000013506 0.000025563 -0.000008898 0.000013096 0.000013851 -0.000002029 -0.000005419 0.000006237 -0.000028574 -0.000051270 0.000007893 0.000011362 0.000031599 0.000002003 -0.000033753 0.000040008 -0.000015887 -0.000003883 0.000063520 0.000007057 0.000000127 -0.000041670 -0.000026307 -0.000033134 0.000029633 -0.000015310 0.000013808 -0.000020831 -0.000001203 0.000002541 -0.000054473 -0.000036257 0.000012562 0.000118717 -0.000043170 -0.000052932 0.000144102 -0.000032222 0.000026795 -0.000078761 -0.000005390 -0.000001307 -0.000015446 -0.000028000 -0.000016181 0.000010675 -0.000019128 -0.000010147 -0.000035362 0.000021785 0.000007179 0.000011405 -0.000019437 0.000023167 -0.000007351 -0.000005978 -0.000010146 -0.000013943 -0.000004605 -0.000003252 -0.000018652 0.000020807 -0.000001921 0.000018949 0.000004464 0.000007693 0.000011567 -0.000009770 0.000005307 0.000038613 0.000013074 0.000012550 0.000026134 0.000002764 0.000023547 0.000007844 0.000005969 0.000014113 0.000001516 0.000006164 -0.000010251 0.000007862 0.000008910 -0.000019286 -0.000003896 0.000008002 -0.000002859 -0.000032587 0.000005034 0.000005276 -0.000018677 -0.000004575 -0.000011294 0.000011035 -0.000002230 0.000013830 0.000005510 0.000003302 0.000033458 0.000003908 0.000000772 -0.000006855 0.000001491 0.000003042 0.000013276 -0.000009754 0.000035333 0.000035415 0.000001440 0.000018693 0.000003718 0.000007607 -0.000000518 0.000030890 0.000009149 -0.000016875 0.000008659 -0.000015067 0.000001404 -0.000004303 0.000008269 0.000001150 0.000008101 -0.000016492 -0.000035341 0.000017925 -0.000010498 0.000005899 -0.000032606 -0.000022104 -0.000012861 -0.000031836 0.000011791 -0.000016373 -0.000035053 0.000017416 0.000003542 -0.000020831 -0.000008439 0.000011641 -0.000012037 -0.000007367 316.2222999999998 AuxInfo=1/0/N:25,21,20,16,14,22,15,18,17,19,12,24,10,23,6,7,11,5,9,8,13,4,3,1,2/CRV:12.3,22.1/rA:59OOOO1CCCCCCCCCCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s5;s9;s1s5;s8s11;s2s8;s6;s7;s10s14;s13s15;s9;s10;s8;s9;s18;s3s19s22;s4s13;s24;s5;s6;s7;s10;s11;s12;s12;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s1;s2;s25;s25;s25;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000222810 EM64L-G09RevD.01 4-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 171 C1[X(C21H34O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 316.2222999999998 0 1 AuxInfo=1/0/N:25,21,20,16,14,22,15,18,17,19,12,24,10,23,6,7,11,5,9,8,13,4,3,1,2/CRV:12.3,22.1/rA:59OOOO1CCCCCCCCCCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s5;s9;s1s5;s8s11;s2s8;s6;s7;s10s14;s13s15;s9;s10;s8;s9;s18;s3s19s22;s4s13;s24;s5;s6;s7;s10;s11;s12;s12;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s1;s2;s25;s25;s25;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24754.inp" -scrdir="/scratch/" chk=000222810-Freq.chk nprocshared=4 mem=3GB #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 000222810 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000256 0.000064 0.036086 0.012413 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.300155e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2530.9046945412 318 736 318 96 96 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 59 59 59 1.00e+00 60 F C21H34O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 316.2222999999998 AuxInfo=1/0/N:25,21,20,16,14,22,15,18,17,19,12,24,10,23,6,7,11,5,9,8,13,4,3,1,2/CRV:12.3,22.1/rA:59OOOO1CCCCCCCCCCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s5;s9;s1s5;s8s11;s2s8;s6;s7;s10s14;s13s15;s9;s10;s8;s9;s18;s3s19s22;s4s13;s24;s5;s6;s7;s10;s11;s12;s12;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s1;s2;s25;s25;s25;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4311721 0.1288671 0.1222865 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= 23871 NPrTT= 118968 LenC2= 21156 LenP2D= 65991. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 7.10D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 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= 302 304 304 304 304 MxSgAt= 59 MxSgA2= 59. 1 Closed 1 0 1 -1119.45626647343 -1119.67054014311 -0.214273669682 -1119.92272683680 -0.252186693686 -1118.68507475674 1.237652080053 -1119.89730057610 -1.212225819357 -1120.05102056238 -0.153719986281 -1120.05127362856 -0.000253066175 -1120.05157393088 -0.000300302322 -1120.05158436251 -0.000010431635 -1120.05206100934 -0.000476646826 -1120.05207438339 -0.000013374050 -1120.05207140241 0.000002980982 -1120.05207483390 -0.000003431497 -1120.05207494122 -0.000000107318 -1120.05207494504 -0.000000003820 -1120.05207494520 -0.000000000156 -1120.05207494533 -0.000000000130 -1120.05207495 17 1.114330517211e+03 -7.672282512462e+03 2.906995225764e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 326392 IEndB= 326392 NGot= 402653184 MDV= 402444875 LenX= 402444875 LenY= 402343310 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= 59. Will process 60 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111 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= 402652272 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= 780000000 NMat= 180 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= 180 NMatS0= 180 NMatT0= 0 NMatD0= 180 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 180 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 179 vectors produced by pass 0 Test12= 2.13D-14 1.00D-09 XBig12= 2.31D+02 2.55D+00. AX will form 179 AO Fock derivatives at one time. 179 vectors produced by pass 1 Test12= 2.13D-14 1.00D-09 XBig12= 3.48D+01 1.29D+00. 178 vectors produced by pass 2 Test12= 2.13D-14 1.00D-09 XBig12= 5.11D-02 1.52D-02. 177 vectors produced by pass 3 Test12= 2.13D-14 1.00D-09 XBig12= 1.57D-05 2.32D-04. 82 vectors produced by pass 4 Test12= 2.13D-14 1.00D-09 XBig12= 9.28D-10 3.02D-06. 3 vectors produced by pass 5 Test12= 2.13D-14 1.00D-09 XBig12= 9.14D-14 4.39D-08. 1 vectors produced by pass 6 Test12= 2.13D-14 1.00D-09 XBig12= 1.71D-16 1.24D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 799 with 180 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 226.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 264.868 2.161 215.448 -4.404 1.395 198.639 380.161 -4.344 367.358 -16.364 16.142 372.996 (Enter /mnt/data/applications/G09/g09/l716.exe) PT19138S Mon Dec 4 07:59:13 2017 -18.77036 -18.75728 -18.75686 -18.75280 -9.98873 -9.96719 -9.95036 -9.94373 -9.92374 -9.91196 -9.90973 -9.90753 -9.90735 -9.90239 -9.90035 -9.89900 -9.89651 -9.89535 -9.89330 -9.89231 -9.89111 -9.88580 -9.88497 -9.88099 -9.87897 -0.95580 -0.93766 -0.92474 -0.91881 -0.79220 -0.76964 -0.72553 -0.71370 -0.69471 -0.68903 -0.67530 -0.65598 -0.64318 -0.63063 -0.61155 -0.60455 -0.57234 -0.55653 -0.54462 -0.54211 -0.52186 -0.50877 -0.49314 -0.47031 -0.46797 -0.45399 -0.44602 -0.44174 -0.42773 -0.42322 -0.42051 -0.41577 -0.40172 -0.39730 -0.39189 -0.38639 -0.38176 -0.37397 -0.37077 -0.36779 -0.36120 -0.35556 -0.35493 -0.34860 -0.34204 -0.34099 -0.33616 -0.33201 -0.32354 -0.32155 -0.31338 -0.31329 -0.31056 -0.30585 -0.30505 -0.30183 -0.29643 -0.29069 -0.28769 -0.28467 -0.28153 -0.27481 -0.27240 -0.26497 -0.25430 -0.25358 -0.24356 -0.22952 -0.21372 -0.20869 -0.19910 -0.06770 0.02241 0.03133 0.04563 0.05955 0.06279 0.06953 0.07576 0.08140 0.08505 0.09523 0.09915 0.10256 0.10561 0.11310 0.11766 0.12082 0.12155 0.12761 0.12920 0.13098 0.13414 0.13497 0.14021 0.14232 0.14298 0.15296 0.15442 0.15879 0.16292 0.16472 0.16851 0.17373 0.17649 0.17937 0.18287 0.18474 0.19016 0.19199 0.19874 0.20232 0.20609 0.20780 0.20937 0.21156 0.21554 0.22105 0.22447 0.22647 0.22850 0.23044 0.23901 0.24355 0.24742 0.25078 0.25664 0.26076 0.26626 0.27146 0.27404 0.27708 0.28455 0.28775 0.29381 0.30231 0.30559 0.31610 0.32374 0.32591 0.32689 0.33900 0.34305 0.34820 0.36088 0.36454 0.36780 0.37242 0.37568 0.37842 0.38327 0.39493 0.39990 0.41089 0.41568 0.41921 0.42619 0.42892 0.43962 0.44387 0.45325 0.45526 0.45926 0.46891 0.48016 0.48149 0.48631 0.49218 0.49929 0.50123 0.50879 0.51237 0.51664 0.53059 0.54349 0.54693 0.54944 0.56589 0.56868 0.57214 0.58398 0.58867 0.59563 0.60140 0.62009 0.62967 0.64799 0.65523 0.66173 0.67989 0.68911 0.70346 0.75502 0.76825 0.77765 0.79716 0.80444 0.81431 0.81530 0.82994 0.83923 0.85369 0.85730 0.87621 0.87957 0.89315 0.89766 0.90266 0.90969 0.92572 0.93488 0.94352 0.95378 0.95816 0.97496 0.98026 0.98410 0.99627 1.00195 1.01111 1.01931 1.03792 1.04908 1.05412 1.06110 1.07570 1.08747 1.08885 1.09973 1.11037 1.11203 1.11997 1.12617 1.13508 1.14318 1.14753 1.15970 1.16911 1.17020 1.18153 1.18705 1.19934 1.21395 1.22016 1.23825 1.24889 1.25431 1.26005 1.26472 1.27478 1.30754 1.33600 1.34393 1.37270 1.37512 1.40578 1.43135 1.43897 1.45782 1.49742 1.51602 1.54085 1.62303 1.67202 1.73807 1.76332 1.81059 1.83490 22.40880 22.48127 22.52650 22.58135 22.59422 22.60209 22.61428 22.62596 22.63433 22.64790 22.66432 22.67393 22.68332 22.69290 22.70368 22.70509 22.72229 22.73576 22.74874 22.75586 22.77870 41.53783 41.54925 41.56363 41.57852 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 O O O O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.431651 -0.465359 -0.443811 -0.217596 -0.177807 -0.129783 -0.124219 0.351132 0.358636 -0.061530 -0.218738 -0.569747 0.167706 -0.511409 -0.556433 -0.492919 -0.558323 -0.491167 -0.525469 -0.824548 -0.825008 -0.450769 -0.067873 0.143265 -0.770268 0.202483 0.229121 0.171748 0.188647 0.255329 0.216486 0.227629 0.220774 0.212979 0.222830 0.236813 0.196871 0.213828 0.275354 0.232399 0.266077 0.184030 0.231906 0.181231 0.252680 0.233193 0.221121 0.216248 0.234332 0.214872 0.216804 0.201021 0.182153 0.327073 0.338553 0.265913 0.253336 0.242176 0.327678 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 O O C C C C C C C C C C C C C C C C C C C C C -0.104579 -0.126806 -0.116133 -0.217596 0.024676 0.099338 0.047529 0.351132 0.358636 0.127117 0.036591 -0.125632 0.167706 -0.077656 -0.096789 -0.082220 -0.050569 -0.041060 -0.112332 -0.117554 -0.159556 -0.032944 0.114281 0.143265 -0.008843 0.00000 1.07658197e+00 1.18792915e+00 -4.38779926e-01 2.64867972e+02 2.16088032e+00 2.15447804e+02 -4.40399538e+00 1.39463044e+00 1.98639113e+02 -6.1897 -0.0659 -0.0544 -0.0009 7.0287 16.8584 29.3429 43.4584 67.5311 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.9166 43.3812 67.5024 76.8599 93.1113 111.0932 123.6424 128.4474 138.3099 171.8927 182.2846 205.9586 222.7459 228.9213 231.5330 241.8458 245.7945 254.5528 273.4160 280.4767 284.4981 300.9309 313.7225 320.0326 326.3955 334.1130 343.8471 356.0862 370.5816 383.5701 399.4389 409.0017 418.9419 434.1339 442.1844 451.2378 463.0756 467.9917 482.7137 510.4376 537.7606 571.9083 585.6143 588.4846 599.5354 622.6272 640.2858 713.3431 731.8636 785.5461 793.2378 812.7436 825.8705 841.3317 878.8543 885.3194 896.4296 909.1109 911.9535 916.9762 936.0447 944.9490 949.7572 952.9398 959.3756 980.4127 986.8253 992.3028 1002.6307 1011.4048 1020.6541 1029.5865 1032.7329 1048.3141 1050.6992 1060.5425 1069.9239 1087.8385 1095.0012 1100.2086 1107.2806 1109.2330 1132.0656 1139.5802 1142.6795 1147.1727 1156.4167 1166.9819 1175.7335 1184.6276 1196.4476 1211.7383 1216.9011 1222.3154 1236.8486 1241.1447 1252.2356 1259.9524 1268.0196 1271.2773 1282.1837 1288.1365 1295.7240 1299.8458 1307.1460 1313.6077 1316.7118 1323.8196 1330.1551 1333.7559 1337.1077 1340.5256 1344.5271 1348.1501 1353.6422 1355.1748 1365.5577 1368.3206 1372.8466 1393.1362 1400.7619 1411.7333 1436.2271 1438.1074 1461.7668 1462.7174 1465.5909 1466.7512 1469.0129 1475.5295 1476.9933 1477.2688 1485.6419 1487.5929 1490.7890 1492.1317 1621.9223 2873.1393 2921.7928 2926.0317 2936.9904 2956.6797 2960.9633 2963.2473 2967.6804 2974.4165 2979.3333 2980.5952 2990.7925 2994.1168 2995.4308 2997.2758 3016.0844 3019.7370 3031.6503 3032.0799 3036.9054 3052.0939 3055.2146 3056.5054 3062.6135 3078.3671 3078.7412 3079.8908 3082.1114 3082.7752 3098.8052 3126.9054 3540.5836 3548.8954 3565.0897 5.5008 4.4599 4.6005 4.2186 3.4972 3.2087 1.8684 1.4131 2.7621 2.5588 4.0839 3.3266 1.7784 1.5392 1.4662 1.5021 1.6738 1.9185 2.2301 2.7392 1.5949 1.9412 1.8770 2.2552 2.2676 2.7272 2.9899 3.0113 3.7916 3.4344 3.2717 3.0615 2.8845 3.4084 2.6898 2.3702 3.1172 2.5059 3.3508 3.2161 3.5051 3.3605 3.1553 2.5059 3.2723 2.6823 3.2273 3.4158 2.4181 1.8541 1.9807 2.1852 1.9920 2.5464 2.4366 2.1589 2.1513 2.2732 1.8997 2.3890 2.5939 2.1043 2.0836 2.0290 1.8106 2.3404 2.8067 2.2269 2.3664 2.1737 1.7477 1.9621 1.8517 2.4483 2.2292 2.5923 1.9778 2.0795 1.9895 2.4986 1.6496 1.5207 2.3339 1.4263 2.0505 1.7152 1.5738 1.9181 1.9849 2.3860 1.6901 1.3659 1.6355 1.6608 1.8280 1.4230 1.4106 1.4041 1.3582 1.4314 1.4081 1.3920 1.4284 1.4350 1.3523 1.3599 1.3788 1.3600 1.3502 1.3658 1.8626 1.4735 1.4419 1.4439 1.4364 1.4607 1.4296 1.2586 1.1754 1.2722 1.5464 1.1797 1.0595 1.0820 1.0856 1.0738 1.0801 1.0792 1.0785 1.0920 1.0918 1.0836 1.0542 1.0595 1.0658 1.0617 8.1209 1.0795 1.0834 1.0801 1.0812 1.0698 1.0642 1.0638 1.0609 1.0586 1.0477 1.0723 1.0615 1.0430 1.0355 1.0573 1.0637 1.0977 1.0948 1.1003 1.0960 1.0992 1.0928 1.1000 1.0964 1.0982 1.0979 1.0945 1.1024 1.0909 1.0983 1.1028 1.0658 1.0659 1.0657 0.0027 0.0049 0.0124 0.0147 0.0179 0.0233 0.0168 0.0137 0.0311 0.0445 0.0800 0.0831 0.0520 0.0475 0.0463 0.0518 0.0596 0.0732 0.0982 0.1270 0.0761 0.1036 0.1088 0.1361 0.1423 0.1794 0.2083 0.2250 0.3068 0.2977 0.3076 0.3017 0.2983 0.3785 0.3099 0.2843 0.3938 0.3234 0.4600 0.4937 0.5972 0.6476 0.6376 0.5113 0.6930 0.6127 0.7795 1.0241 0.7631 0.6741 0.7343 0.8505 0.8005 1.0620 1.1088 0.9970 1.0185 1.1070 0.9308 1.1835 1.3391 1.1071 1.1074 1.0856 0.9819 1.3255 1.6104 1.2919 1.4016 1.3101 1.0727 1.2255 1.1636 1.5853 1.4500 1.7179 1.3340 1.4499 1.4054 1.7820 1.1917 1.1024 1.7623 1.0913 1.5775 1.3299 1.2400 1.5390 1.6166 1.9728 1.4254 1.1816 1.4270 1.4619 1.6476 1.2916 1.3033 1.3133 1.2867 1.3630 1.3640 1.3609 1.4130 1.4285 1.3614 1.3826 1.4084 1.4043 1.4076 1.4315 1.9620 1.5601 1.5357 1.5461 1.5507 1.5805 1.5707 1.3884 1.3052 1.4548 1.7878 1.3852 1.2876 1.3185 1.3667 1.3536 1.3669 1.3679 1.3713 1.4008 1.4033 1.3933 1.3709 1.3814 1.3956 1.3927 12.5868 5.2502 5.4491 5.4484 5.4948 5.5101 5.4971 5.5037 5.5050 5.5183 5.4795 5.6128 5.5943 5.5089 5.4742 5.5965 5.7011 5.8976 5.9287 5.9600 5.9557 6.0329 6.0099 6.0547 6.0592 6.1315 6.1313 6.1171 6.1702 6.1082 6.2137 6.3528 7.8716 7.9098 7.9805 0.6686 1.7003 2.5086 1.8968 0.2911 3.8106 0.9886 0.1813 2.2646 0.2390 2.7151 1.5842 1.9985 1.7189 18.4224 117.4440 44.5909 14.7432 40.1726 24.1017 57.1680 24.3457 22.5975 34.7333 85.2809 14.8042 6.5158 8.7220 1.3944 2.6789 8.1558 4.0927 3.2080 3.5287 4.0043 3.7496 4.7402 1.7500 6.2949 9.0467 5.4120 5.1640 8.3857 5.9147 17.9270 4.0007 1.2126 0.6703 0.2607 1.5563 1.0419 8.4842 2.2565 4.0685 15.4451 7.4244 13.6839 0.4838 0.3979 0.4290 76.7492 14.2815 15.9253 14.2189 27.6537 0.2784 32.7385 39.3772 10.4002 24.9066 3.3933 7.0300 5.0794 10.0314 2.5905 2.3335 6.6913 15.4041 27.4569 4.4760 17.5689 10.3124 11.6723 19.1297 4.5397 22.9908 4.5420 96.6748 5.2943 5.4157 22.4900 8.5936 8.5505 9.6560 9.7824 16.4025 4.3205 16.3192 2.9872 6.6372 7.2214 6.0637 1.2746 3.7711 2.5454 2.2928 1.5222 6.6297 8.9398 0.7999 37.3037 0.8112 4.4956 20.4459 1.8217 1.6906 5.3852 56.8265 33.2448 15.2865 6.0391 32.8424 17.7795 21.4918 3.5678 3.6811 6.4780 8.1959 30.6506 5.0478 0.4596 21.7971 7.0035 5.6655 7.8107 13.4538 96.4758 28.6185 32.6437 17.0356 28.5812 56.4954 28.0123 22.3653 20.7020 35.2359 54.9354 36.6223 36.6857 16.9079 2.0874 30.8324 18.7175 40.1714 24.2442 53.2375 49.8028 65.5705 29.4438 31.8833 59.2391 32.4884 27.9897 5.1910 22.9564 11.6199 18.1481 16.6378 5.1862 2.1447 3.0934 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.02 0.02 0.25 0.12 -0.05 -0.02 -0.21 0.04 -0.16 -0.02 0.02 -0.16 0.00 0.00 0.07 0.01 0.00 0.09 0.03 0.00 0.05 0.00 0.01 0.03 0.03 -0.02 0.01 0.01 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