Gaussian 09 GINC-KIMIK2032 CBGUSER 000257630 EM64L-G09RevD.01 22-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 300.2228999999998 0 1 AuxInfo=1/0/N:19,18,15,13,14,16,21,9,17,11,20,24,10,23,4,5,6,12,22,8,7,3,2,1/CRV:14.3,19.3,23.1,24.1/rA:56O1O1OCCCCCCCCCCCCCCCCCCC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s6;s8;s7s9;s7;s4;s5;s10s13;s12s14;s8;s7;s8;s10;s17;s1s12;s2s20s21;s3s22;s4;s5;s6;s9;s9;s10;s11;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s24;s24;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10445.inp" -scrdir="/scratch/" chk=000257630.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 000257630 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 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 24 24 22 23 24 56 5 6 13 25 7 14 26 8 9 27 11 12 18 10 17 19 11 28 29 15 20 30 31 32 16 22 33 15 34 35 16 36 37 38 39 40 41 21 42 43 44 45 46 47 48 49 23 50 51 23 52 53 24 54 55 1.2114 1.2105 1.4257 0.9954 1.5355 1.5557 1.5367 1.1165 1.5617 1.5372 1.1209 1.5635 1.547 1.1193 1.5387 1.5673 1.5348 1.5643 1.5614 1.54 1.5384 1.1089 1.1068 1.5388 1.5368 1.1218 1.1056 1.1088 1.5526 1.51 1.1152 1.5294 1.1066 1.1063 1.5464 1.1007 1.103 1.1072 1.1086 1.1073 1.1012 1.5287 1.1093 1.107 1.0954 1.0972 1.0974 1.0963 1.0948 1.096 1.5104 1.1086 1.1098 1.5139 1.1094 1.1091 1.528 1.1116 1.1074 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 5 5 5 6 6 13 4 4 4 7 7 14 4 4 4 8 8 9 5 5 5 11 11 12 6 6 6 10 10 17 6 6 6 11 11 28 8 8 8 15 15 20 7 7 7 9 9 31 7 7 7 16 16 22 4 4 4 15 15 34 5 5 5 16 16 36 10 10 10 13 13 38 12 12 12 14 14 40 8 8 8 21 21 42 7 7 7 44 44 45 8 8 8 47 47 48 10 10 10 23 23 50 17 17 17 23 23 52 1 1 12 2 2 20 3 3 3 22 22 54 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 56 6 13 25 13 25 25 7 14 26 14 26 26 8 9 27 9 27 27 11 12 18 12 18 18 10 17 19 17 19 19 11 28 29 28 29 29 15 20 30 20 30 30 9 31 32 31 32 32 16 22 33 22 33 33 15 34 35 34 35 35 16 36 37 36 37 37 13 38 39 38 39 39 14 40 41 40 41 41 21 42 43 42 43 43 44 45 46 45 46 46 47 48 49 48 49 49 23 50 51 50 51 51 23 52 53 52 53 53 12 24 24 20 21 21 22 54 55 54 55 55 109.8044 107.9175 111.2024 109.5636 110.0537 109.2396 108.8393 110.7754 119.4341 107.3006 103.7274 108.1424 106.9782 111.6214 111.6335 107.1522 111.6618 106.9431 107.5202 107.2821 100.7474 113.5545 115.1189 110.442 109.4577 110.4533 108.3693 111.225 109.9336 107.9825 108.8617 113.7961 109.5577 109.5896 109.2792 108.6516 105.643 112.9984 111.2724 107.2108 111.182 106.576 107.237 109.996 110.5717 110.6163 109.8751 109.8056 105.9012 104.299 112.7919 109.2374 112.7906 109.0787 108.5204 110.5151 109.9786 110.4875 109.8002 110.2353 105.7179 104.3539 111.9446 111.4778 111.6674 111.0515 106.4573 113.1808 109.6942 108.9976 109.7596 109.5027 105.4104 107.3769 110.499 110.5119 110.8752 111.3545 106.2643 114.7294 109.9253 109.7704 108.0493 108.9478 104.9508 112.0531 111.5012 111.7416 107.1425 107.2698 106.8337 111.6699 111.5581 111.5073 107.3921 106.9525 107.5077 111.4277 111.0059 110.8145 109.7026 109.0268 104.6338 110.9905 110.4984 111.0804 109.898 109.085 105.1212 125.0204 118.8932 116.0762 122.3464 122.2814 115.3721 111.0403 104.475 108.1421 112.629 111.0985 109.166 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 56 56 56 6 6 6 13 13 13 25 25 25 5 5 5 13 13 13 25 25 25 5 5 5 6 6 6 25 25 25 4 4 4 14 14 14 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 12 12 12 18 18 18 5 5 5 11 11 11 18 18 18 5 5 5 11 11 11 12 12 12 6 6 6 17 17 17 19 19 19 6 6 6 10 10 10 19 19 19 6 6 6 10 10 10 17 17 17 6 6 6 28 28 28 29 29 29 8 8 8 20 20 20 30 30 30 8 8 8 15 15 15 30 30 30 7 7 7 22 22 22 33 33 33 7 7 16 16 33 33 4 4 4 34 34 34 35 35 35 5 5 5 36 36 36 37 37 37 8 8 8 42 42 42 43 43 43 10 10 50 50 51 51 17 17 52 52 53 53 1 1 1 12 12 12 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 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 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 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 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 24 24 24 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 13 13 13 13 13 13 13 13 13 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 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 18 18 18 18 18 18 18 18 18 10 10 10 10 10 10 10 10 10 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 20 20 20 20 20 20 20 20 20 16 16 16 16 16 16 16 16 16 22 22 22 22 22 22 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 22 54 55 7 14 26 7 14 26 7 14 26 8 9 27 8 9 27 8 9 27 15 34 35 15 34 35 15 34 35 11 12 18 11 12 18 11 12 18 16 36 37 16 36 37 16 36 37 10 17 19 10 17 19 10 17 19 11 28 29 11 28 29 11 28 29 9 31 32 9 31 32 9 31 32 16 22 33 16 22 33 16 22 33 44 45 46 44 45 46 44 45 46 15 20 30 15 20 30 15 20 30 21 42 43 21 42 43 21 42 43 47 48 49 47 48 49 47 48 49 7 31 32 7 31 32 7 31 32 13 38 39 13 38 39 13 38 39 23 50 51 23 50 51 23 50 51 14 40 41 14 40 41 14 40 41 1 24 1 24 1 24 10 38 39 10 38 39 10 38 39 12 40 41 12 40 41 12 40 41 23 52 53 23 52 53 23 52 53 2 21 2 21 2 21 2 20 2 20 2 20 3 54 55 3 54 55 26.6331 148.3057 -95.5013 62.3813 -177.2552 -55.4572 -176.8235 -56.46 65.338 -56.4632 63.9003 -174.3017 -179.6906 -53.9333 63.54 58.7989 -175.4439 -57.9705 -60.6398 65.1174 -177.4092 -178.2365 60.3727 -55.9576 -58.7061 179.9031 63.5728 60.9762 -60.4146 -176.7449 -65.5437 173.6885 56.7765 165.1308 44.363 -72.549 51.7798 -68.988 174.1 -158.7904 80.2797 -38.8475 -34.9358 -155.8657 85.0071 79.2518 -41.6781 -160.8054 -53.4789 -173.9598 66.4103 -179.2205 60.2986 -59.3314 63.4173 -57.0636 -176.6936 51.3504 -71.3059 173.2164 177.0853 54.4291 -61.0487 -65.901 171.4428 55.965 58.8871 -62.6461 -179.6374 170.0832 48.5499 -68.4413 -65.3492 173.1175 56.1263 -36.5016 -159.2332 79.9991 -151.5228 85.7456 -35.0221 83.3959 -39.3357 -160.1033 -172.8838 -52.792 66.6926 -52.3299 67.762 -172.7534 75.4151 -164.4931 -45.0085 49.3867 -76.5208 166.511 168.9271 43.0196 -73.9486 -72.4357 161.6568 44.6886 135.3005 13.309 -101.6455 14.4969 -107.4946 137.5509 -103.5979 134.4106 19.4561 56.103 176.2895 -63.4883 177.4477 -62.3658 57.8564 -63.2336 56.9529 177.1751 -53.9271 68.021 -175.8855 68.8819 -169.17 -53.0765 -176.311 -54.3629 61.7306 -51.2936 -174.242 70.8141 74.6623 -48.2861 -163.2299 -168.7913 68.2603 -46.6836 -61.7084 175.6999 59.8833 171.3845 48.7928 -67.0239 55.2439 -67.3478 176.8355 15.927 -105.1114 137.5587 138.6594 17.6211 -99.7089 -100.6842 138.2775 20.9475 109.2971 -71.8826 -8.5517 170.2686 -129.5267 49.2936 55.5413 178.4535 -66.2839 177.0376 -60.0502 55.2125 -66.8854 56.0268 171.2895 11.6159 132.4171 -109.4871 132.7302 -106.4686 11.6272 -108.6134 12.1878 130.2836 -56.4395 -178.622 65.1094 66.5653 -55.6172 -171.8858 -179.934 57.8836 -58.3851 -161.1685 18.7266 -37.8313 142.0639 76.2072 -103.8976 -141.8827 38.2221 -19.3516 160.7531 95.4067 -84.4885 -17.8901 -134.6659 102.5084 163.2134 46.4375 -76.3882 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate 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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-06 336 336 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 56 56 56 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= 21736 NPrTT= 108480 LenC2= 19109 LenP2D= 60236. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 6.88D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 336 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00148 0.00161 0.00241 0.00306 0.00386 0.00456 0.00489 0.00528 0.00545 0.00665 0.00784 0.00808 0.01284 0.01309 0.01382 0.01696 0.01958 0.02071 0.02376 0.02634 0.02810 0.02941 0.03357 0.03486 0.03584 0.03823 0.03997 0.04066 0.04117 0.04170 0.04265 0.04420 0.04488 0.04533 0.04615 0.04690 0.04749 0.04784 0.04814 0.04881 0.04988 0.05063 0.05162 0.05215 0.05268 0.05301 0.05368 0.05488 0.05504 0.05516 0.05587 0.05615 0.05686 0.05740 0.05868 0.06494 0.06827 0.06910 0.06944 0.07133 0.07275 0.07291 0.07424 0.07602 0.07694 0.07969 0.08060 0.08231 0.08427 0.08468 0.08597 0.09160 0.09290 0.09688 0.10128 0.10315 0.10797 0.11168 0.11516 0.12306 0.12431 0.13006 0.13575 0.13874 0.14155 0.15318 0.15821 0.15965 0.15996 0.16009 0.16031 0.16065 0.16094 0.16344 0.17520 0.18446 0.19344 0.20001 0.20323 0.21025 0.21654 0.22621 0.23132 0.24273 0.24854 0.24991 0.25156 0.25267 0.26331 0.26412 0.27066 0.27272 0.27397 0.27818 0.28009 0.28100 0.28175 0.28567 0.28601 0.28866 0.28959 0.29126 0.29491 0.29690 0.30562 0.30694 0.31390 0.31459 0.31623 0.31812 0.32059 0.32308 0.32524 0.32628 0.32674 0.32701 0.32735 0.32744 0.32757 0.32788 0.32862 0.32887 0.32899 0.32928 0.32948 0.32972 0.33026 0.33103 0.33364 0.33554 0.33590 0.34011 0.34044 0.34113 0.34143 0.34220 0.34276 0.35660 0.42697 0.48295 0.80836 0.99741 RFO step: Lambda=-4.07294085D-08. 1 2 0.00032574 0.00000009 0.00000012 0.00000011 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 2.39391 2.37926 2.73121 1.89135 2.91743 2.95434 2.92273 2.09965 2.95622 2.92463 2.10932 2.97983 2.94122 2.10958 2.92248 3.00245 2.93227 2.98367 2.98046 2.93641 2.93405 2.09033 2.09063 2.92839 2.93015 2.10086 2.09939 2.09483 2.96018 2.85972 2.09799 2.91295 2.09163 2.09904 2.96133 2.08624 2.09069 2.09390 2.09523 2.08534 2.08715 2.92437 2.09458 2.08983 2.08878 2.08395 2.08404 2.08656 2.09196 2.08810 2.89249 2.08936 2.09746 2.88984 2.08677 2.09822 2.89513 2.09659 2.10326 1.85538 1.89629 1.94645 1.90467 1.92180 1.91176 1.88265 1.98366 2.08928 1.85222 1.81483 1.84460 1.86289 1.99149 1.95202 1.83455 1.96874 1.84853 1.85434 1.88770 1.72403 1.97458 2.01280 1.93444 1.92237 1.92494 1.88992 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0.00009 0.00009 -0.00003 0.00003 0.00003 -0.00007 -0.00001 0.00000 -0.00030 -0.00031 -0.00030 -0.00031 -0.00033 -0.00032 -0.00031 -0.00032 -0.00031 -0.00006 -0.00003 0.00003 0.00007 0.00010 0.00017 0.00002 0.00005 0.00011 0.00004 -0.00012 -0.00002 -0.00012 -0.00028 -0.00018 -0.00009 -0.00025 -0.00015 -0.00009 -0.00005 0.00000 -0.00008 -0.00005 0.00000 -0.00018 -0.00014 -0.00010 0.00029 0.00035 0.00027 0.00030 0.00035 0.00027 0.00036 0.00042 0.00034 -0.00046 -0.00046 -0.00045 -0.00040 -0.00040 -0.00039 -0.00051 -0.00051 -0.00050 0.00002 0.00000 0.00003 -0.00005 -0.00007 -0.00004 0.00011 0.00009 0.00012 0.00009 0.00006 0.00011 0.00012 0.00009 0.00014 -0.00010 -0.00013 -0.00008 -0.00037 -0.00033 -0.00029 -0.00037 -0.00033 -0.00029 -0.00024 -0.00020 -0.00016 0.00008 0.00009 0.00005 0.00012 0.00013 0.00009 0.00017 0.00018 0.00014 0.00010 0.00007 0.00010 0.00007 0.00003 0.00007 0.00007 0.00004 0.00007 -0.00015 -0.00020 -0.00019 -0.00017 -0.00022 -0.00021 -0.00017 -0.00022 -0.00021 -0.00047 -0.00056 -0.00069 -0.00065 -0.00074 -0.00087 -0.00042 -0.00051 -0.00064 -0.00015 -0.00034 -0.00005 -0.00024 -0.00019 -0.00038 -0.00013 -0.00008 -0.00010 -0.00011 -0.00006 -0.00008 -0.00015 -0.00010 -0.00012 0.00048 0.00067 0.00066 0.00058 0.00077 0.00076 0.00055 0.00074 0.00073 -0.00002 -0.00002 0.00007 0.00000 0.00000 0.00008 -0.00004 -0.00004 0.00004 0.00038 0.00030 0.00045 0.00037 0.00050 0.00041 -0.00030 -0.00022 -0.00027 -0.00019 -0.00033 -0.00024 -0.00047 -0.00045 -0.00036 -0.00029 -0.00027 -0.00018 2.39391 2.37925 2.73119 1.89130 2.91748 2.95443 2.92273 2.09960 2.95630 2.92458 2.10929 2.97978 2.94122 2.10957 2.92254 3.00258 2.93216 2.98372 2.98044 2.93640 2.93404 2.09034 2.09065 2.92838 2.93021 2.10083 2.09940 2.09483 2.96026 2.85964 2.09795 2.91294 2.09164 2.09905 2.96132 2.08626 2.09070 2.09392 2.09523 2.08533 2.08715 2.92437 2.09458 2.08984 2.08878 2.08394 2.08405 2.08660 2.09196 2.08811 2.89252 2.08937 2.09745 2.88989 2.08679 2.09822 2.89515 2.09658 2.10329 1.85534 1.89623 1.94648 1.90470 1.92181 1.91175 1.88265 1.98362 2.08937 1.85216 1.81480 1.84461 1.86293 1.99145 1.95203 1.83461 1.96860 1.84858 1.85443 1.88770 1.72406 1.97464 2.01273 1.93446 1.92232 1.92493 1.88986 1.95821 1.90344 1.88698 1.89974 1.97413 1.91794 1.91594 1.89953 1.89772 1.85461 1.97667 1.94523 1.86079 1.96563 1.85220 1.85307 1.93260 1.90761 1.94188 1.90651 1.90369 1.87025 1.81378 1.99304 1.85329 1.99224 1.92141 1.88480 1.93705 1.92147 1.90494 1.91412 1.92542 1.85929 1.81557 1.96012 1.93216 1.95162 1.93583 1.86988 1.97663 1.90282 1.90680 1.92554 1.89513 1.85274 1.85613 1.91296 1.92412 1.95070 1.94833 1.87210 1.99269 1.90932 1.91460 1.88076 1.90762 1.85348 1.92942 1.95027 1.95647 1.87523 1.86610 1.88234 1.95347 1.92140 1.95974 1.87037 1.88083 1.87400 1.93663 1.95385 1.93900 1.89435 1.88372 1.85285 1.92963 1.95599 1.92510 1.90141 1.88756 1.86169 2.16080 2.05940 2.06295 2.14343 2.14562 1.99414 1.95339 1.91689 1.92747 1.91214 1.88134 1.87046 0.10017 2.22803 -1.99591 1.01007 -3.11562 -1.00952 3.13146 -0.99423 1.11187 -1.07350 1.08399 -3.09309 3.10466 -0.91772 1.08714 0.96824 -3.05414 -1.04928 -1.09937 1.16143 -3.11689 -3.09819 1.06243 -0.97252 -0.99170 -3.11426 1.13397 1.09371 -1.02886 -3.06381 -1.05199 3.12973 1.09786 2.93068 0.82922 -1.20265 0.97204 -1.12942 3.12190 -2.85809 1.31145 -0.77778 -0.62097 -2.73461 1.45934 1.32438 -0.78926 -2.87850 -0.87665 -2.95814 1.22806 -3.12915 1.07255 -1.02444 1.13268 -0.94881 -3.04579 0.92653 -1.20011 3.04940 -3.08398 1.07255 -0.96111 -1.06613 3.09041 1.05674 0.98535 -1.11569 3.10555 2.89554 0.79450 -1.26744 -1.18868 2.99347 0.93152 -0.71945 -2.90091 1.30742 -2.72581 1.37591 -0.69894 1.35220 -0.82926 -2.90411 -3.05378 -0.96616 1.14924 -0.92998 1.15763 -3.01015 1.31853 -2.87704 -0.76164 0.82913 -1.40875 2.85961 2.90235 0.66447 -1.35036 -1.31776 2.72754 0.71271 2.48418 0.37531 -1.65126 0.38919 -1.71969 2.53693 -1.66585 2.50846 0.48189 1.02583 3.10405 -1.09227 -3.13083 -1.05261 1.03425 -1.06540 1.01282 3.09968 -0.96318 1.13852 -3.10573 1.17377 -3.00772 -0.96878 -3.09626 -0.99457 1.04437 -0.90661 -3.05744 1.20808 1.32068 -0.83016 -2.84782 -2.94215 1.19020 -0.82746 -1.12810 3.03575 0.96760 2.91130 0.79196 -1.27618 0.89147 -1.22787 2.98717 0.36119 -1.75028 2.47607 2.54315 0.43168 -1.62515 -1.61725 2.55446 0.49763 1.51648 -1.61632 -0.56695 2.58343 -2.70979 0.44059 0.98246 3.12072 -1.13880 3.10932 -1.03561 0.98806 -1.13120 1.00706 3.03073 0.15195 2.23902 -1.94735 2.27127 -1.92486 0.17197 -1.92585 0.16121 2.25803 -1.06020 3.09807 1.02666 1.06448 -1.06044 -3.13185 3.07146 0.94655 -1.12486 -2.70004 0.44235 -0.54615 2.59625 1.45484 -1.68595 -2.54460 0.59619 -0.38784 2.75295 1.62924 -1.51315 -0.08966 -2.22026 2.03317 3.04366 0.91306 -1.11669 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000007 0.002145 0.000326 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.280202e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 1 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 24 24 22 23 24 56 5 6 13 25 7 14 26 8 9 27 11 12 18 10 17 19 11 28 29 15 20 30 31 32 16 22 33 15 34 35 16 36 37 38 39 40 41 21 42 43 44 45 46 47 48 49 23 50 51 23 52 53 24 54 55 1.2668 1.2591 1.4453 1.0009 1.5438 1.5634 1.5466 1.1111 1.5644 1.5476 1.1162 1.5769 1.5564 1.1163 1.5465 1.5888 1.5517 1.5789 1.5772 1.5539 1.5526 1.1062 1.1063 1.5496 1.5506 1.1117 1.1109 1.1085 1.5665 1.5133 1.1102 1.5415 1.1068 1.1108 1.5671 1.104 1.1063 1.108 1.1087 1.1035 1.1045 1.5475 1.1084 1.1059 1.1053 1.1028 1.1028 1.1042 1.107 1.105 1.5306 1.1056 1.1099 1.5292 1.1043 1.1103 1.532 1.1095 1.113 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 24 5 5 5 6 6 13 4 4 4 7 7 14 4 4 4 8 8 9 5 5 5 11 11 12 6 6 6 10 10 17 6 6 6 11 11 28 8 8 8 15 15 20 7 7 7 9 9 31 7 7 7 16 16 22 4 4 4 15 15 34 5 5 5 16 16 36 10 10 10 13 13 38 12 12 12 14 14 40 8 8 8 21 21 42 7 7 7 44 44 45 8 8 8 47 47 48 10 10 10 23 23 50 17 17 17 23 23 52 1 1 12 2 2 20 3 3 3 22 22 54 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 56 6 13 25 13 25 25 7 14 26 14 26 26 8 9 27 9 27 27 11 12 18 12 18 18 10 17 19 17 19 19 11 28 29 28 29 29 15 20 30 20 30 30 9 31 32 31 32 32 16 22 33 22 33 33 15 34 35 34 35 35 16 36 37 36 37 37 13 38 39 38 39 39 14 40 41 40 41 41 21 42 43 42 43 43 44 45 46 45 46 46 47 48 49 48 49 49 23 50 51 50 51 51 23 52 53 52 53 53 12 24 24 20 21 21 22 54 55 54 55 55 106.3056 108.6494 111.5232 109.1297 110.111 109.536 107.8681 113.6552 119.707 106.1244 103.9822 105.688 106.7356 114.1041 111.8423 105.1117 112.8003 105.9132 106.2461 108.1571 98.7795 113.1352 115.3251 110.8354 110.1435 110.2907 108.2844 112.2058 109.0584 108.107 108.8438 113.1117 109.8924 109.7781 108.8254 108.7312 106.2633 113.2531 111.4572 106.6144 112.6197 106.124 106.1733 110.7247 109.2981 111.2636 109.2391 109.0713 107.1587 103.9217 114.2018 106.1886 114.1456 110.089 107.9816 110.982 110.0919 109.1451 109.6718 110.3197 106.5303 104.0252 112.301 110.7081 111.8213 110.9128 107.1374 113.2517 109.0218 109.2539 110.3256 108.5826 106.1553 106.3458 109.5964 110.2498 111.7674 111.6401 107.2586 114.1729 109.3961 109.6974 107.7583 109.2981 106.1996 110.5461 111.747 112.0973 107.4407 106.9212 107.8472 111.9253 110.0872 112.286 107.1629 107.7667 107.3705 110.962 111.9445 111.1024 108.5371 107.9274 106.1597 110.5583 112.0688 110.3014 108.9442 108.1454 106.671 123.8052 117.991 118.2019 122.8072 122.934 114.2587 111.918 109.835 110.4301 109.5524 107.7971 107.174 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 56 56 56 6 6 6 13 13 13 25 25 25 5 5 5 13 13 13 25 25 25 5 5 5 6 6 6 25 25 25 4 4 4 14 14 14 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 12 12 12 18 18 18 5 5 5 11 11 11 18 18 18 5 5 5 11 11 11 12 12 12 6 6 6 17 17 17 19 19 19 6 6 6 10 10 10 19 19 19 6 6 6 10 10 10 17 17 17 6 6 6 28 28 28 29 29 29 8 8 8 20 20 20 30 30 30 8 8 8 15 15 15 30 30 30 7 7 7 22 22 22 33 33 33 7 7 16 16 33 33 4 4 4 34 34 34 35 35 35 5 5 5 36 36 36 37 37 37 8 8 8 42 42 42 43 43 43 10 10 50 50 51 51 17 17 52 52 53 53 1 1 1 12 12 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 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 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 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 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 24 24 24 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 13 13 13 13 13 13 13 13 13 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 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 18 18 18 18 18 18 18 18 18 10 10 10 10 10 10 10 10 10 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 20 20 20 20 20 20 20 20 20 16 16 16 16 16 16 16 16 16 22 22 22 22 22 22 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 23 23 23 23 23 24 24 24 24 24 22 54 55 7 14 26 7 14 26 7 14 26 8 9 27 8 9 27 8 9 27 15 34 35 15 34 35 15 34 35 11 12 18 11 12 18 11 12 18 16 36 37 16 36 37 16 36 37 10 17 19 10 17 19 10 17 19 11 28 29 11 28 29 11 28 29 9 31 32 9 31 32 9 31 32 16 22 33 16 22 33 16 22 33 44 45 46 44 45 46 44 45 46 15 20 30 15 20 30 15 20 30 21 42 43 21 42 43 21 42 43 47 48 49 47 48 49 47 48 49 7 31 32 7 31 32 7 31 32 13 38 39 13 38 39 13 38 39 23 50 51 23 50 51 23 50 51 14 40 41 14 40 41 14 40 41 1 24 1 24 1 24 10 38 39 10 38 39 10 38 39 12 40 41 12 40 41 12 40 41 23 52 53 23 52 53 23 52 53 2 21 2 21 2 21 2 20 2 20 2 20 3 54 55 3 54 5.6884 127.6014 -114.4078 57.8666 -178.5175 -57.8504 179.4136 -56.9705 63.6966 -61.515 62.1009 -177.232 177.8812 -52.5722 62.2899 55.4741 -174.9793 -60.1172 -62.9917 66.5549 -178.583 -177.5187 60.8681 -55.7271 -56.8233 -178.4365 64.9683 62.6621 -58.951 -175.5462 -60.2762 179.3156 62.8977 167.9176 47.5094 -68.9085 55.6975 -64.7106 178.8714 -163.7398 75.1582 -44.5467 -35.5612 -156.6631 83.6319 75.8989 -45.2031 -164.908 -50.2248 -169.4872 70.3609 -179.2909 61.4466 -58.7053 64.8971 -54.3653 -174.5172 53.0843 -68.7547 174.7191 -176.6923 61.4688 -55.0574 -61.0796 177.0815 60.5553 56.4614 -63.9211 177.9353 165.9067 45.5243 -72.6193 -68.0962 171.5214 53.3778 -41.238 -166.2297 74.8943 -156.1946 78.8138 -40.0622 77.4547 -47.5369 -166.4129 -174.9419 -55.3308 65.8725 -53.2608 66.3503 -172.4464 75.5756 -164.8132 -43.6099 47.5044 -80.7157 163.8417 166.2955 38.0754 -77.3671 -75.5086 156.2714 40.8288 142.3283 21.5003 -94.6163 22.2918 -98.5363 145.3472 -95.4405 143.7315 27.615 58.7969 177.8681 -62.5658 -179.3624 -60.2912 59.2748 -61.0295 58.0418 177.6078 -55.1909 65.2267 -177.9478 67.2448 -172.3376 -55.5121 -177.4126 -56.995 59.8305 -51.9505 -175.1823 69.2124 75.6654 -47.5664 -163.1717 -168.577 68.1911 -47.4142 -64.6268 173.9473 55.4505 166.8149 45.3889 -73.1079 51.0869 -70.339 171.1642 20.7216 -100.2514 141.9081 145.7493 24.7763 -93.0642 -92.638 146.389 28.5485 86.8961 -92.5894 -32.4808 148.0337 -155.2487 25.2659 56.2982 178.8087 -65.2423 178.157 -59.3325 56.6165 -64.8044 57.706 173.655 8.6789 128.2477 -111.6127 130.101 -110.3302 9.8094 -110.3746 9.1941 129.3338 -60.744 177.5074 58.8194 60.9901 -60.7585 -179.4466 175.9842 54.2356 -64.4524 -154.723 25.3279 -31.318 148.7328 83.3277 -96.6214 -145.7776 34.1715 -22.2056 157.7435 93.3677 -86.6832 -5.1107 -127.1856 116.5127 174.4051 52.3302 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 300.2228999999998 AuxInfo=1/0/N:19,18,15,13,14,16,21,9,17,11,20,24,10,23,4,5,6,12,22,8,7,3,2,1/CRV:14.3,19.3,23.1,24.1/rA:56O1O1OCCCCCCCCCCCCCCCCCCC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s6;s8;s7s9;s7;s4;s5;s10s13;s12s14;s8;s7;s8;s10;s17;s1s12;s2s20s21;s3s22;s4;s5;s6;s9;s9;s10;s11;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s24;s24;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5484054 0.1204408 0.1108014 -9.94925 -9.92124 -9.91679 -9.91433 -9.90820 -9.90547 -9.90235 -9.90212 -9.90125 -9.90024 -9.89993 -9.89969 -9.89622 -9.89560 -9.89371 -9.89179 -9.89134 -9.88636 -9.88545 -1.00236 -0.97534 -0.93028 -0.80490 -0.78513 -0.73786 -0.72692 -0.70337 -0.69499 -0.67629 -0.66525 -0.65008 -0.63208 -0.61752 -0.60539 -0.58419 -0.56043 -0.54105 -0.53852 -0.51670 -0.49411 -0.48871 -0.48217 -0.46326 -0.45519 -0.44925 -0.44231 -0.43737 -0.42796 -0.42292 -0.41417 -0.40609 -0.40119 -0.39795 -0.39046 -0.38616 -0.38045 -0.37118 -0.36770 -0.36295 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 1 -0.4566 -1.2857 0.6470 1.5100 -191.2814 -149.8634 -147.9421 -2.9835 -23.8403 0.0530 -28.2525 13.1656 15.0869 -2.9835 -23.8403 0.0530 56.5506 -24.5924 -9.9802 -49.7134 -53.7345 57.6942 41.8750 -5.7050 -11.9160 -22.3674 -11718.3895 -2000.6533 -986.3284 -38.6597 -783.0010 -171.0831 -59.8769 -109.7514 -40.0149 -2197.3738 -1969.5961 -480.3582 17.5199 -40.3594 16.0365 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.2228999999998 AuxInfo=1/0/N:19,18,15,13,14,16,21,9,17,11,20,24,10,23,4,5,6,12,22,8,7,3,2,1/CRV:14.3,19.3,23.1,24.1/rA:56O1O1OCCCCCCCCCCCCCCCCCCC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s6;s8;s7s9;s7;s4;s5;s10s13;s12s14;s8;s7;s8;s10;s17;s1s12;s2s20s21;s3s22;s4;s5;s6;s9;s9;s10;s11;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s24;s24;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5304723 0.1141366 0.1062745 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= 287 288 289 289 290 MxSgAt= 56 MxSgA2= 56. 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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= 21736 NPrTT= 108480 LenC2= 18967 LenP2D= 59582. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 6.74D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 284 284 284 285 285 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -1043.12094757236 -1043.32668393575 -0.205736363394 -1043.59190109088 -0.265217155129 -1042.75858889399 0.833312196894 -1043.60563005935 -0.847041165365 -1043.69430823435 -0.088678174995 -1043.69487162821 -0.000563393868 -1043.69504020052 -0.000168572301 -1043.69505170377 -0.000011503258 -1043.69581281650 -0.000761112722 -1043.69582378042 -0.000010963926 -1043.69582318084 0.000000599581 -1043.69582392912 -0.000000748280 -1043.69582396331 -0.000000034190 -1043.69582396598 -0.000000002675 -1043.69582396611 -0.000000000126 -1043.69582396620 -0.000000000090 -1043.69582397 17 1.039297888780e+03 -6.983527966577e+03 2.623553987374e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 299558 IEndB= 299558 NGot= 939524096 MDV= 939333899 LenX= 939333899 LenY= 939241042 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. -1.79622077e-01 -5.05840533e-01 2.54548792e-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 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 0.052991461 -0.037948169 0.037968576 -0.054248123 0.005638774 -0.054160401 0.018255499 0.009584593 0.014225964 0.000819256 -0.001611724 -0.007746964 0.001831352 0.000844973 0.005002519 0.000004993 -0.001641859 0.003245765 -0.000586196 0.006080960 -0.013329518 -0.001743941 0.001862988 0.000735501 -0.002249254 0.007838503 0.001499027 -0.005286712 -0.002586091 0.003301034 0.001384534 0.004406406 0.001778499 0.000746125 -0.008502615 -0.004945279 0.001988783 -0.004491670 0.003197083 -0.004477555 -0.005290995 -0.000029653 -0.003829360 -0.006163876 0.006387136 0.008637899 -0.007534275 0.000019211 0.004772412 0.008152340 0.000438764 -0.002759237 -0.006292963 0.005775645 0.003917685 -0.001084095 0.001768799 0.005741879 -0.009608646 0.000169024 -0.005005709 0.011049209 0.005407267 -0.049335491 0.038815344 -0.043037460 0.037472914 -0.002364370 0.039601793 -0.003018713 0.011855119 0.005208376 -0.001568059 -0.002337484 -0.005800227 0.002073346 0.002193231 0.004079973 0.001961638 -0.000738434 0.002866670 0.001438260 -0.000221097 -0.003170542 0.000190262 -0.000039963 0.000368936 0.004057316 0.000369872 -0.004496945 -0.000352935 -0.002322087 -0.003006138 -0.004639714 0.000753835 0.001135161 -0.001339482 0.002697438 0.004180619 -0.000032815 -0.000420034 0.000681716 0.000717005 0.001875095 -0.002596655 -0.001169771 -0.002130529 -0.001166477 -0.000414348 0.000430529 0.002812628 -0.001858538 0.000295905 -0.000249377 0.001700386 -0.000629173 -0.000259606 -0.000193534 0.002028381 -0.001791032 0.000595490 -0.000637724 -0.002151897 -0.001496875 -0.001476488 -0.000548308 0.000412152 -0.000255425 0.000146230 0.003632170 0.005690228 0.000408082 -0.000919575 0.001407391 0.002761167 0.002684873 -0.003824052 0.001348349 0.001312678 0.004509837 0.001999669 -0.006993634 0.001127618 0.002252320 0.001179063 -0.004253144 0.003570589 -0.001542661 0.002574049 -0.000044426 -0.000580015 0.001847688 -0.000097705 -0.000338456 -0.003757993 -0.001561163 0.000780191 -0.002415100 0.000858199 0.002777670 -0.006765002 -0.007087277 -0.005882635 -0.004781762 -0.007137162 -0.002213951 -0.001803471 -0.000786080 0.054248123 0.011759359 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1043.71560855308 -1043.71562636406 -0.000017810982 -1043.71562612572 0.000000238346 -1043.71562649539 -0.000000369678 -1043.71562653558 -0.000000040183 -1043.71562654319 -0.000000007611 -1043.71562654330 -0.000000000116 -1043.71562654336 -0.000000000053 -1043.71562654 8 1.038316315949e+03 -6.914572972889e+03 2.589585303458e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 299558 IEndB= 299558 NGot= 939524096 MDV= 939333899 LenX= 939333899 LenY= 939241042 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 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 -18.776670 -18.754946 -18.753865 -10.000025 -9.988358 -9.956903 -9.928125 -9.923472 -9.923053 -9.912535 -9.909145 -9.908373 -9.906802 -9.906033 -9.905739 -9.905670 -9.904547 -9.902059 -9.900390 -9.900072 -9.898354 -9.897845 -9.891656 -9.887930 -0.975236 -0.948920 -0.922717 -0.801180 -0.781667 -0.737040 -0.724423 -0.700686 -0.695394 -0.678343 -0.664692 -0.649813 -0.631162 -0.617799 -0.606071 -0.584956 -0.560546 -0.542368 -0.539377 -0.518881 -0.493699 -0.488915 -0.479757 -0.462219 -0.456130 -0.447153 -0.438039 -0.433208 -0.424531 -0.419672 -0.415897 -0.406904 -0.403544 -0.394743 -0.390017 -0.386046 -0.379748 -0.368589 -0.364800 -0.360704 -0.355565 -0.351323 -0.347158 -0.346253 -0.343541 -0.337373 -0.335073 -0.330268 -0.324520 -0.317735 -0.313534 -0.309710 -0.307179 -0.299594 -0.297473 -0.294595 -0.290302 -0.282813 -0.279589 -0.278504 -0.274444 -0.267149 -0.253023 -0.246449 -0.224534 -0.218267 -0.196004 -0.081783 -0.064394 0.050911 0.056225 0.057592 0.061633 0.067428 0.070510 0.080055 0.081569 0.085890 0.096040 0.100929 0.102343 0.104726 0.111045 0.112617 0.116185 0.118181 0.121025 0.125543 0.128728 0.132157 0.135238 0.138546 0.143467 0.144581 0.147223 0.151911 0.158343 0.161271 0.163948 0.167152 0.168245 0.175919 0.178816 0.181080 0.187771 0.190084 0.195022 0.196012 0.196764 0.203551 0.205539 0.212773 0.215832 0.224125 0.227410 0.228761 0.230712 0.233801 0.239586 0.241948 0.246993 0.254042 0.256081 0.260236 0.267633 0.271899 0.283669 0.288736 0.297971 0.302699 0.307976 0.313253 0.319277 0.328430 0.332824 0.333430 0.340006 0.347271 0.349647 0.355217 0.362777 0.367207 0.374110 0.378399 0.381394 0.386200 0.394763 0.395918 0.397382 0.404689 0.419885 0.428928 0.431011 0.438066 0.440740 0.447743 0.457229 0.458659 0.461237 0.466230 0.473380 0.477752 0.487810 0.494083 0.500578 0.506284 0.511159 0.520923 0.532745 0.541827 0.549427 0.556215 0.563094 0.568458 0.577618 0.585651 0.592764 0.600951 0.611977 0.628344 0.642024 0.659125 0.667048 0.671652 0.696221 0.726567 0.736658 0.744432 0.760224 0.777857 0.801231 0.807517 0.820772 0.836501 0.843933 0.851202 0.855513 0.867961 0.874346 0.877217 0.898077 0.906284 0.915017 0.919641 0.928376 0.934801 0.951023 0.959328 0.971768 0.973641 0.986496 0.996500 1.009788 1.016783 1.025214 1.038094 1.057262 1.072281 1.082981 1.088134 1.096291 1.102271 1.111571 1.115622 1.122520 1.132682 1.141738 1.149015 1.163783 1.180130 1.183703 1.191121 1.200546 1.212639 1.223703 1.231351 1.248169 1.266656 1.268335 1.295067 1.318059 1.331341 1.343364 1.368258 1.371696 1.380635 1.412476 1.441849 1.477445 1.558536 1.572171 1.616490 1.648935 1.661556 1.673514 1.712033 22.395299 22.442125 22.498743 22.550561 22.581237 22.593670 22.600411 22.610815 22.622535 22.632518 22.651276 22.660492 22.675517 22.686102 22.691120 22.708413 22.715981 22.724965 22.739823 22.757583 22.766125 41.495413 41.537150 41.544153 29.117050 29.118711 29.116979 15.954620 15.956915 15.956891 15.958894 15.959794 15.955699 15.957905 15.957685 15.955361 15.956375 15.956679 15.956783 15.954969 15.956736 15.957648 15.956563 15.957025 15.957231 15.956820 15.955616 15.955421 2.537955 2.642234 2.649620 1.275352 1.310016 1.391109 1.334595 1.407737 1.510123 1.523109 1.440535 1.484511 1.485349 1.402035 1.447091 1.355508 1.373322 1.498916 1.390972 1.382362 1.151371 1.509261 1.441224 1.192719 1.411786 0.980672 1.031561 1.003861 1.555976 1.208792 1.183590 1.045920 1.170985 1.326637 1.140232 1.186245 1.334734 1.086171 1.254217 1.613159 1.548544 1.168351 1.172913 1.248070 1.324173 1.258665 1.518844 1.314263 1.462984 1.308196 1.282888 1.299986 1.449520 1.385663 1.309774 1.279047 1.446496 1.552615 2.010924 1.264114 1.353895 1.325083 1.524561 1.518555 2.215035 2.211423 2.287642 2.037724 2.000220 1.414199 1.160500 1.121430 1.262385 1.123025 1.105490 1.110943 1.115271 1.090528 1.121729 1.170147 1.214771 1.209718 1.181810 1.214990 1.260998 1.246523 1.132989 1.155745 1.318217 1.131766 1.268253 1.286472 1.319280 1.423743 1.463705 1.402518 1.414387 1.248305 1.242282 1.253062 1.304667 1.400873 1.488746 1.132903 1.241466 1.328668 1.476175 1.460824 1.253521 1.359160 1.474761 1.363717 1.414917 1.428269 1.464499 1.528228 1.525604 1.438518 1.379503 1.530455 1.431950 1.715672 1.612772 1.627754 1.543251 1.741304 1.636277 1.515633 1.455207 1.713795 1.699045 1.573768 1.634153 1.814426 1.881210 1.671024 2.097660 2.154562 1.902130 1.905128 1.734972 1.832841 1.995782 1.906438 2.191887 2.090521 2.153340 2.404961 2.558144 2.448658 2.183716 2.404631 2.033230 2.005639 2.237962 2.345209 1.961071 2.069307 2.173970 2.378424 2.100481 2.130097 2.367676 2.057575 2.167860 2.166169 1.975430 2.733638 2.254058 2.216743 1.994620 1.974622 2.218910 2.074513 1.956203 2.069593 2.019348 2.225335 2.272907 2.099122 2.117399 2.057955 2.121185 2.204040 2.246334 2.137500 2.223176 2.532854 2.081865 2.169335 2.304166 2.383087 2.379348 2.357408 2.598934 2.638560 2.894929 2.749501 2.765518 2.760503 2.612312 2.839033 2.671029 2.781394 2.889838 2.875745 2.866419 2.878541 2.920358 2.712094 2.797959 3.043429 3.036970 2.898763 2.954392 2.998221 2.911035 3.010051 2.927825 2.804116 2.757925 2.732132 2.800140 2.896033 2.723279 2.886744 2.735269 2.758791 2.697573 2.797408 2.746907 2.830506 2.763231 2.759410 2.775056 2.780768 2.728461 2.784166 2.772373 2.797885 2.858296 2.901507 2.839690 2.925425 2.925156 2.817374 3.082574 3.253497 3.002021 3.126302 3.324254 3.404415 4.453035 3.736968 4.984407 4.943218 57.421390 57.416939 57.416068 57.410645 57.390648 57.411772 57.406581 57.398076 57.414314 57.398117 57.388056 57.399368 57.401690 57.401268 57.387472 57.374054 57.389103 57.388247 57.397656 57.397744 57.396439 105.851433 105.842496 105.844334 1.038316315949D+03 PT12986.900S 2018-02-22T23:28:48.000+01:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S 1.13245 0.85920 0.97347 0.84533 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5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S 1.13255 0.85914 0.97418 0.87885 1.12431 1.21944 1.02050 0.32418 0.41337 0.29507 1.13255 0.85914 0.97872 0.85650 1.03707 1.27068 1.05777 0.28102 0.42030 0.30628 1.13234 0.85950 0.94700 0.89860 1.08422 1.17219 1.18623 0.33608 0.43639 0.39284 1.17430 0.81390 0.71664 0.61472 0.86427 0.86154 0.89615 0.02853 0.03075 0.13208 1.17435 0.81388 0.71743 0.62100 0.87136 0.85147 0.88857 0.04165 0.03849 0.08644 1.17436 0.81392 0.71715 0.63152 0.85627 0.85772 0.88704 0.01074 0.06486 0.11860 1.17442 0.81384 0.72176 0.53524 0.82505 0.87390 0.85078 -0.02482 -0.01620 -0.13564 1.17441 0.81385 0.71732 0.55792 0.85325 0.84657 0.85118 -0.02249 -0.07507 -0.10190 1.17426 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0.90133 0.11821 0.18887 0.18245 1.17467 0.81368 0.79231 0.40533 0.84030 0.86022 0.74093 0.11519 0.08441 0.08736 1.17473 0.81385 0.79591 0.35873 0.77963 0.86153 0.78022 0.08247 0.09391 0.08824 1.17434 0.81413 0.74156 0.62655 0.81717 0.88418 0.91564 0.11132 0.14052 0.15878 0.51748 0.24999 0.51599 0.27780 0.51583 0.29655 0.51700 0.25986 0.51739 0.25393 0.51785 0.29189 0.51340 0.28613 0.51524 0.27394 0.51431 0.24670 0.51621 0.26255 0.51474 0.27579 0.51651 0.27004 0.51582 0.24606 0.51405 0.27904 0.51528 0.27419 0.51151 0.22688 0.51571 0.27004 0.51615 0.26616 0.51493 0.26908 0.51107 0.26150 0.51433 0.25764 0.51164 0.23906 0.51344 0.25957 0.51140 0.27151 0.51321 0.26357 0.50810 0.25100 0.50678 0.25158 0.50818 0.24823 0.50635 0.26272 0.50960 0.25047 0.50688 0.26860 0.46921 0.16538 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 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 -0.241585 -0.200023 -0.445392 -0.132884 -0.104651 -0.132179 0.381665 0.384949 -0.530332 -0.040935 -0.534812 -0.232081 -0.497310 -0.560034 -0.510115 -0.473834 -0.479568 -0.824149 -0.829286 -0.614091 -0.542526 0.085613 0.170790 -0.384181 0.232528 0.206209 0.187621 0.223133 0.228674 0.190256 0.200471 0.210822 0.238990 0.221243 0.209467 0.213457 0.238120 0.206911 0.210527 0.261605 0.214249 0.217688 0.215995 0.227428 0.228035 0.249306 0.226990 0.217091 0.223218 0.240894 0.241643 0.243592 0.230922 0.239929 0.224523 0.365412 0.00000 -4.02360940e-01 -6.94778273e-01 5.10125478e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0227 -1.7660 1.2966 2.4178 -203.1534 -149.1986 -148.3061 -7.1853 -20.5852 3.6489 -36.2674 17.6874 18.5799 -7.1853 -20.5852 3.6489 -4.3364 -32.7270 -6.9972 -52.5087 -97.2840 94.2874 42.5289 -7.6827 0.8349 -1.1495 -13080.3081 -1991.1779 -1075.1247 -343.4325 -597.5226 -223.4190 24.5319 -65.8186 12.6657 -2329.3912 -2109.8455 -492.1395 183.8226 45.6754 12.1580 0 -1043.7156265 8.723E-9 1.592E-5 -26.9639019,13.1501662,13.8137357,-5.3421224,-15.3046137,2.7128723 C01 [X(C21H32O3)] -0.4023609 -0.6947783 0.5101255 @ -0.000004204 -0.000021112 -0.000001386 0.000022100 0.000000475 0.000020715 -0.000006560 -0.000015628 0.000022886 -0.000007557 -0.000019579 0.000024809 0.000021185 -0.000026383 -0.000019784 0.000010463 0.000022200 -0.000027062 -0.000009603 -0.000010337 0.000080948 -0.000015521 0.000014773 0.000010966 0.000012042 0.000010198 0.000008175 0.000001845 -0.000012606 0.000008725 -0.000018327 0.000003013 -0.000003416 0.000072422 0.000018420 -0.000050354 -0.000012540 0.000012431 0.000012372 -0.000010563 0.000013865 0.000006185 0.000000369 0.000007078 -0.000007092 0.000009495 -0.000014784 0.000012136 0.000004539 -0.000010757 -0.000017244 -0.000001840 0.000007874 -0.000034598 0.000008139 0.000007554 -0.000018357 -0.000006319 0.000000918 -0.000017085 0.000025437 -0.000000218 0.000005801 -0.000031679 -0.000012054 0.000058744 -0.000025528 0.000010996 -0.000053788 0.000021867 -0.000020398 -0.000006826 -0.000009710 0.000005351 -0.000005953 -0.000002984 -0.000003727 0.000014441 -0.000000889 0.000001158 0.000000628 -0.000015149 0.000004627 0.000003129 -0.000004350 0.000002654 -0.000008507 0.000005307 0.000011185 -0.000008780 0.000001738 -0.000005637 -0.000004866 0.000006445 -0.000005760 -0.000002061 -0.000012758 -0.000015535 0.000013428 -0.000004815 -0.000004097 0.000007412 -0.000003466 -0.000001092 0.000001644 -0.000002053 -0.000013424 0.000006358 -0.000007905 0.000002196 0.000012333 -0.000006342 0.000001841 0.000000318 -0.000009032 0.000011544 0.000001811 -0.000007692 -0.000011686 0.000015167 -0.000013003 -0.000006907 0.000007735 0.000004992 0.000004355 -0.000005102 0.000004407 0.000012071 -0.000008246 0.000004928 -0.000002348 0.000002782 -0.000008840 0.000001830 -0.000004059 0.000000746 -0.000006117 0.000005825 0.000012159 0.000015723 -0.000002309 -0.000002879 0.000013424 -0.000009434 -0.000001161 0.000008648 0.000000017 -0.000001993 0.000002180 -0.000009298 0.000008947 0.000006166 0.000006332 0.000000110 0.000013638 -0.000015572 0.000001105 0.000018699 -0.000010848 0.000009766 -0.000003988 -0.000004800 -0.000000258 -0.000017951 -0.000000529 -0.000005032 -0.000004959 -0.000014464 300.2228999999998 AuxInfo=1/0/N:19,18,15,13,14,16,21,9,17,11,20,24,10,23,4,5,6,12,22,8,7,3,2,1/CRV:14.3,19.3,23.1,24.1/rA:56O1O1OCCCCCCCCCCCCCCCCCCC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s6;s8;s7s9;s7;s4;s5;s10s13;s12s14;s8;s7;s8;s10;s17;s1s12;s2s20s21;s3s22;s4;s5;s6;s9;s9;s10;s11;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s24;s24;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000257630 EM64L-G09RevD.01 22-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 162 C1[X(C21H32O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 300.2228999999998 0 1 AuxInfo=1/0/N:19,18,15,13,14,16,21,9,17,11,20,24,10,23,4,5,6,12,22,8,7,3,2,1/CRV:14.3,19.3,23.1,24.1/rA:56O1O1OCCCCCCCCCCCCCCCCCCC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s6;s8;s7s9;s7;s4;s5;s10s13;s12s14;s8;s7;s8;s10;s17;s1s12;s2s20s21;s3s22;s4;s5;s6;s9;s9;s10;s11;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s24;s24;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-535.inp" -scrdir="/scratch/" chk=000257630-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 000257630 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 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000155 0.000042 0.014186 0.004449 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.780558e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2242.9557159744 304 704 304 91 91 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 56 56 56 1.00e+00 60 F C21H32O3 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 0 300.2228999999998 AuxInfo=1/0/N:19,18,15,13,14,16,21,9,17,11,20,24,10,23,4,5,6,12,22,8,7,3,2,1/CRV:14.3,19.3,23.1,24.1/rA:56O1O1OCCCCCCCCCCCCCCCCCCC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s6;s8;s7s9;s7;s4;s5;s10s13;s12s14;s8;s7;s8;s10;s17;s1s12;s2s20s21;s3s22;s4;s5;s6;s9;s9;s10;s11;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s24;s24;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5304723 0.1141366 0.1062745 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= 21736 NPrTT= 108480 LenC2= 18967 LenP2D= 59582. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 6.74D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 284 284 285 286 286 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -1043.15417213517 -1043.34835601922 -0.194183884051 -1043.55315028453 -0.204794265310 -1042.07777429064 1.475375993891 -1043.54611849998 -1.468344209342 -1043.71482690313 -0.168708403155 -1043.71483509049 -0.000008187354 -1043.71518443793 -0.000349347443 -1043.71520664402 -0.000022206090 -1043.71562823070 -0.000421586679 -1043.71563494963 -0.000006718930 -1043.71563065818 0.000004291451 -1043.71564008185 -0.000009423673 -1043.71564020589 -0.000000124036 -1043.71564020715 -0.000000001263 -1043.71564020729 -0.000000000143 -1043.71564020731 -0.000000000019 -1043.71564020737 -0.000000000052 -1043.71564021 18 1.038316242295e+03 -6.914572913188e+03 2.589585314711e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 300070 IEndB= 300070 NGot= 939524096 MDV= 939333387 LenX= 939333387 LenY= 939240530 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= 56. Will process 57 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111 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= 939523228 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= 770000000 NMat= 171 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= 171 NMatS0= 171 NMatT0= 0 NMatD0= 171 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 171 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 168 vectors produced by pass 0 Test12= 1.94D-14 1.00D-09 XBig12= 2.52D+02 3.17D+00. AX will form 168 AO Fock derivatives at one time. 168 vectors produced by pass 1 Test12= 1.94D-14 1.00D-09 XBig12= 5.97D+01 1.44D+00. 168 vectors produced by pass 2 Test12= 1.94D-14 1.00D-09 XBig12= 9.20D-02 2.26D-02. 168 vectors produced by pass 3 Test12= 1.94D-14 1.00D-09 XBig12= 3.68D-05 3.68D-04. 77 vectors produced by pass 4 Test12= 1.94D-14 1.00D-09 XBig12= 2.53D-09 3.78D-06. 5 vectors produced by pass 5 Test12= 1.94D-14 1.00D-09 XBig12= 1.41D-13 4.15D-08. 3 vectors produced by pass 6 Test12= 1.94D-14 1.00D-09 XBig12= 8.37D-16 1.94D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 757 with 171 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 222.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 274.045 -0.483 208.708 -7.388 -0.426 185.819 392.335 -4.931 351.572 -32.147 12.036 359.299 (Enter /mnt/data/applications/G09/g09/l716.exe) PT12315.400S 2018-02-23T00:20:20.000+01:00 -18.77667 -18.75495 -18.75386 -10.00002 -9.98836 -9.95690 -9.92812 -9.92348 -9.92305 -9.91254 -9.90915 -9.90838 -9.90680 -9.90603 -9.90575 -9.90567 -9.90454 -9.90206 -9.90039 -9.90007 -9.89835 -9.89784 -9.89166 -9.88793 -0.97523 -0.94892 -0.92272 -0.80118 -0.78167 -0.73704 -0.72442 -0.70069 -0.69539 -0.67834 -0.66469 -0.64981 -0.63116 -0.61780 -0.60607 -0.58496 -0.56055 -0.54237 -0.53938 -0.51888 -0.49370 -0.48892 -0.47976 -0.46222 -0.45613 -0.44715 -0.43804 -0.43321 -0.42453 -0.41967 -0.41590 -0.40691 -0.40354 -0.39474 -0.39002 -0.38605 -0.37975 -0.36859 -0.36480 -0.36070 -0.35557 -0.35132 -0.34716 -0.34625 -0.34354 -0.33737 -0.33507 -0.33027 -0.32452 -0.31774 -0.31353 -0.30971 -0.30718 -0.29959 -0.29747 -0.29459 -0.29030 -0.28281 -0.27959 -0.27850 -0.27444 -0.26715 -0.25302 -0.24645 -0.22453 -0.21827 -0.19600 -0.08178 -0.06440 0.05091 0.05622 0.05759 0.06163 0.06742 0.07051 0.08005 0.08157 0.08589 0.09604 0.10093 0.10234 0.10472 0.11104 0.11262 0.11618 0.11818 0.12103 0.12554 0.12873 0.13216 0.13524 0.13854 0.14346 0.14458 0.14722 0.15191 0.15834 0.16127 0.16395 0.16715 0.16825 0.17592 0.17881 0.18108 0.18777 0.19009 0.19502 0.19601 0.19676 0.20355 0.20554 0.21277 0.21583 0.22412 0.22741 0.22876 0.23071 0.23380 0.23958 0.24195 0.24699 0.25404 0.25608 0.26024 0.26763 0.27190 0.28367 0.28874 0.29797 0.30270 0.30797 0.31325 0.31928 0.32843 0.33283 0.33343 0.34001 0.34727 0.34965 0.35522 0.36278 0.36721 0.37411 0.37840 0.38139 0.38620 0.39476 0.39592 0.39738 0.40469 0.41988 0.42892 0.43101 0.43806 0.44074 0.44774 0.45723 0.45866 0.46123 0.46623 0.47338 0.47775 0.48781 0.49408 0.50058 0.50628 0.51116 0.52092 0.53274 0.54182 0.54943 0.55623 0.56309 0.56845 0.57763 0.58565 0.59276 0.60095 0.61198 0.62833 0.64202 0.65913 0.66705 0.67165 0.69622 0.72657 0.73666 0.74444 0.76022 0.77786 0.80123 0.80751 0.82077 0.83651 0.84393 0.85120 0.85551 0.86796 0.87435 0.87722 0.89808 0.90628 0.91502 0.91964 0.92837 0.93480 0.95102 0.95933 0.97177 0.97364 0.98650 0.99650 1.00979 1.01678 1.02521 1.03809 1.05726 1.07228 1.08298 1.08814 1.09629 1.10227 1.11157 1.11562 1.12252 1.13268 1.14174 1.14902 1.16378 1.18013 1.18370 1.19112 1.20055 1.21264 1.22370 1.23135 1.24817 1.26666 1.26834 1.29506 1.31806 1.33134 1.34336 1.36826 1.37169 1.38063 1.41248 1.44185 1.47745 1.55854 1.57217 1.61649 1.64893 1.66156 1.67352 1.71203 22.39530 22.44212 22.49874 22.55056 22.58124 22.59367 22.60041 22.61081 22.62253 22.63252 22.65127 22.66049 22.67552 22.68610 22.69112 22.70841 22.71598 22.72496 22.73982 22.75758 22.76613 41.49541 41.53715 41.54415 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 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 -0.241587 -0.200026 -0.445388 -0.132934 -0.104728 -0.132087 0.381798 0.384686 -0.530321 -0.040815 -0.534857 -0.232136 -0.497298 -0.560050 -0.510057 -0.473804 -0.479535 -0.824184 -0.829267 -0.614130 -0.542584 0.085621 0.170818 -0.384185 0.232556 0.206216 0.187627 0.223127 0.228680 0.190239 0.200467 0.210822 0.239007 0.221237 0.209465 0.213468 0.238128 0.206894 0.210490 0.261592 0.214246 0.217694 0.216004 0.227433 0.228040 0.249306 0.227002 0.217105 0.223232 0.240907 0.241657 0.243606 0.230936 0.239931 0.224525 0.365413 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O C C C C C C C C C C C C C C C C C C C C C -0.241587 -0.200026 -0.079975 0.099622 0.101488 0.055540 0.381798 0.384686 -0.078514 0.149424 -0.123568 0.006870 -0.066596 -0.108455 -0.092673 0.002035 -0.045837 -0.119405 -0.161928 -0.131566 -0.068042 0.085621 0.170818 0.080270 0.00000 4.15511308e-01 7.05104925e-01 4.84803979e-01 2.74044669e+02 -4.83430637e-01 2.08707824e+02 -7.38779386e+00 -4.26480941e-01 1.85818789e+02 -10.9702 -6.6559 -0.0009 -0.0006 -0.0002 9.7889 29.3265 37.5030 52.2919 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.2344 37.4024 52.2581 59.0867 78.5088 102.2165 118.6864 131.3340 150.2064 174.3469 189.2971 192.0181 204.8600 214.5675 219.6774 233.1567 265.3427 276.1339 297.4086 301.4427 313.5184 322.5914 345.9818 361.1319 364.8732 371.5587 408.3995 421.6707 423.9886 442.9900 459.4156 494.0266 499.1757 512.1312 519.5566 531.7480 550.1014 568.4309 600.1403 611.8009 642.8597 680.1441 729.3442 743.4701 748.5690 803.5142 816.5985 823.9071 830.0273 847.7356 879.4871 892.2370 899.5740 905.8154 919.6038 929.1385 938.7925 946.2876 961.1550 963.7443 987.3001 997.9672 1003.9946 1012.7134 1019.6298 1022.6502 1035.5856 1043.5748 1052.5413 1073.1543 1080.8622 1089.0545 1100.1415 1109.0400 1114.5759 1119.9516 1126.0819 1131.8475 1147.4545 1153.0188 1163.7167 1179.5911 1186.9278 1190.4506 1201.7782 1212.9552 1220.2272 1225.2527 1233.2836 1245.0422 1249.0724 1250.0388 1252.9028 1264.6453 1270.2968 1276.2014 1290.0139 1295.9216 1306.7742 1308.4749 1324.5293 1326.2594 1330.4141 1331.9833 1335.3878 1341.0736 1347.8743 1351.3840 1357.0888 1368.5794 1370.6917 1386.8069 1389.0495 1399.2231 1430.7489 1439.8065 1444.3206 1458.7665 1468.0014 1468.8596 1470.5430 1471.2442 1474.8505 1475.4547 1478.8827 1487.8931 1491.3700 1492.4353 1603.3528 1634.2585 2902.5546 2907.9835 2939.0404 2945.4200 2952.0452 2952.6758 2963.3011 2971.2681 2971.6490 2972.5125 2973.6847 2977.2027 2978.4864 2991.4364 2992.3318 2994.1931 2996.6626 3015.3118 3016.3043 3020.4980 3029.9506 3037.0895 3046.6971 3048.4486 3055.5089 3060.3832 3065.0419 3077.9370 3078.4315 3081.8757 3097.6825 3407.3019 6.7057 4.9929 5.7278 5.1787 3.6564 2.5037 2.7541 3.0358 1.6595 2.6923 2.0478 2.2399 2.2748 2.3661 2.6065 1.7912 2.6759 2.1102 2.7806 2.5080 3.6504 2.9939 2.7100 2.6343 3.0284 3.1257 1.7104 2.5609 2.8728 2.9722 2.0553 2.7555 2.8209 2.4511 2.5288 2.3432 2.9535 2.5632 2.9440 2.6435 2.9571 2.7981 3.4326 2.9310 2.6412 2.3526 2.1757 2.2938 1.6729 1.9446 1.6962 2.0562 2.9599 2.2587 1.7400 2.6523 1.9023 2.2452 1.9766 1.8525 2.0278 2.8256 2.2269 2.4537 1.9661 1.9407 2.7433 1.8088 2.2875 1.9893 2.7393 1.9596 1.5201 1.6542 1.7979 2.1079 2.0301 2.2444 1.9338 1.6340 2.1408 1.1734 1.5710 1.7585 2.2096 1.2844 1.6097 1.8161 1.5059 1.3933 1.4270 1.5171 1.5768 1.4327 1.4966 1.4310 1.4050 1.2898 1.3875 1.4573 1.4344 1.4357 1.3897 1.5159 1.3349 1.5063 1.4483 1.4111 1.4082 1.4445 1.3605 1.4202 1.2107 1.2046 1.0792 1.0810 1.0761 1.0706 1.0825 1.0831 1.0692 1.0799 1.0760 1.0772 1.0571 1.0593 1.0846 1.0633 7.0433 10.6385 1.0814 1.0791 1.0645 1.0797 1.0707 1.0625 1.0740 1.0668 1.0798 1.0568 1.0628 1.0482 1.0622 1.0636 1.0867 1.0488 1.0573 1.0717 1.0866 1.0972 1.1005 1.1000 1.1010 1.0959 1.1000 1.0973 1.0947 1.0982 1.0987 1.1017 1.0986 1.0640 0.0034 0.0041 0.0092 0.0107 0.0133 0.0154 0.0229 0.0309 0.0221 0.0482 0.0432 0.0487 0.0562 0.0642 0.0741 0.0574 0.1110 0.0948 0.1449 0.1343 0.2114 0.1836 0.1911 0.2024 0.2375 0.2542 0.1681 0.2683 0.3043 0.3436 0.2556 0.3962 0.4141 0.3788 0.4022 0.3904 0.5266 0.4880 0.6247 0.5830 0.7200 0.7626 1.0758 0.9545 0.8720 0.8949 0.8548 0.9174 0.6790 0.8234 0.7730 0.9645 1.4112 1.0919 0.8670 1.3491 0.9878 1.1845 1.0759 1.0137 1.1646 1.6581 1.3226 1.4827 1.2043 1.1958 1.7334 1.1606 1.4931 1.3498 1.8855 1.3694 1.0839 1.1988 1.3160 1.5578 1.5167 1.6940 1.5001 1.2799 1.7081 0.9620 1.3040 1.4683 1.8802 1.1133 1.4121 1.6064 1.3495 1.2726 1.3118 1.3967 1.4584 1.3500 1.4228 1.3732 1.3776 1.2762 1.3960 1.4701 1.4827 1.4879 1.4492 1.5845 1.4026 1.5962 1.5503 1.5184 1.5280 1.5941 1.5061 1.6093 1.3764 1.3895 1.3016 1.3203 1.3225 1.3423 1.3745 1.3769 1.3622 1.3773 1.3789 1.3817 1.3622 1.3817 1.4214 1.3955 10.6681 16.7406 5.3676 5.3767 5.4175 5.5186 5.4976 5.4579 5.5568 5.5488 5.6180 5.5017 5.5373 5.4743 5.5521 5.6078 5.7332 5.5399 5.5938 5.7412 5.8244 5.8977 5.9526 5.9782 6.0211 6.0002 6.0505 6.0550 6.0590 6.1299 6.1349 6.1654 6.2112 7.2780 3.4285 1.2468 1.8220 2.1804 1.6514 4.6122 1.4578 3.1486 0.5746 1.6856 0.5377 0.6893 0.9892 0.0494 0.6894 1.1675 0.7630 1.8523 0.2645 2.0760 6.4653 19.0340 7.7852 3.4777 0.3656 5.8387 55.6933 12.8091 2.0377 1.3643 34.2883 16.1858 2.3706 7.4253 1.2495 1.3364 2.7112 1.9802 6.8678 3.0040 0.5152 4.9747 0.5388 3.3435 1.1901 0.2822 3.4364 0.7647 1.8393 11.2983 2.1625 10.6075 29.3530 1.7790 0.6981 3.6853 2.2363 2.9968 2.0054 3.1526 3.4622 34.9494 26.8429 15.2665 10.2935 6.4248 61.2159 1.6268 14.7688 0.3566 10.9936 9.1592 5.7951 4.9533 5.4563 22.1775 11.3469 16.4717 8.0599 1.4662 3.1659 9.7431 3.4166 8.4330 20.6020 6.0097 11.6423 1.6334 29.2919 70.5331 43.9070 1.8844 15.7506 2.3348 3.3867 5.4158 16.8859 0.3376 1.3489 5.9662 1.5110 1.1937 3.2336 5.4042 14.1614 22.9760 13.8306 4.5203 6.3282 10.4280 18.8227 51.8953 13.6308 30.1408 11.7844 28.7696 12.5030 1.7219 10.6637 17.4427 9.3702 5.6821 11.7974 1.4112 0.3630 8.7642 10.1805 6.1081 84.3144 221.8234 0.3007 31.3015 33.0218 20.8335 7.5469 31.5008 30.2566 18.9113 26.5810 16.2775 12.6350 45.2166 65.0512 27.9521 10.5387 19.9220 29.3908 55.1701 28.7805 36.5139 52.0844 40.1230 36.9438 20.5601 19.5216 62.6029 16.3649 20.6867 36.1839 35.6632 24.5278 26.7744 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 0.00 0.09 0.07 0.26 0.13 0.25 -0.07 0.05 0.23 -0.02 -0.03 -0.08 -0.02 -0.01 -0.07 -0.01 -0.02 -0.11 -0.01 -0.03 -0.08 -0.03 -0.03 -0.07 -0.01 -0.05 -0.17 -0.02 -0.01 0.00 -0.02 -0.02 -0.15 -0.05 0.00 -0.02 -0.01 -0.02 -0.06 -0.02 -0.01 -0.01 -0.03 -0.02 -0.01 -0.02 0.01 -0.01 0.00 -0.01 -0.09 0.04 -0.08 -0.06 -0.07 -0.08 -0.07 0.08 0.01 0.04 0.02 0.00 0.04 -0.04 0.04 0.06 0.13 0.05 0.12 -0.09 0.01 0.14 -0.01 -0.05 -0.08 -0.04 0.01 -0.08 0.02 0.01 -0.11 0.00 -0.11 -0.17 -0.01 -0.03 -0.23 -0.06 -0.01 0.06 -0.03 0.04 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