Gaussian 09 GINC-KIMIK2030 CBGUSER 000171174 EM64L-G09RevD.01 24-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 336.21039999999977 0 1 AuxInfo=1/0/N:24,25,26,17,14,13,22,15,11,16,12,8,19,18,23,9,20,21,10,7,4,3,6,1,5,2/E:(2,3)/CRV:1.3,10.3,17.3,25.1/rA:58OOOOO1OCCCCCCCCCC3CCCC3CCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1s7s8;s2s8;s7s10;s7;s8;s12s13;s7;s12;s10;s3s15;s4s16;s5s18;s20;s19;s6s21s22;s16;s21;s21;s8;s9;s11;s11;s12;s13;s13;s14;s14;s15;s15;s17;s17;s17;s18;s1;s2;s19;s22;s22;s23;s24;s24;s3;s25;s25;s25;s26;s26;s26;s4;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10493.inp" -scrdir="/scratch/" chk=000171174.chk nprocshared=4 mem=7500MB #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000171174 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 16 16 16 16 16 16 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 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 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 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 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 1 1 2 2 3 3 4 4 5 6 6 7 7 7 7 8 8 8 8 9 10 10 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 17 17 17 18 18 19 19 20 21 21 21 22 22 22 23 24 24 25 25 25 26 26 26 9 42 10 43 18 50 19 57 20 23 58 9 11 12 15 9 10 13 27 28 11 17 29 30 14 16 31 14 32 33 34 35 18 36 37 19 24 38 39 40 20 41 22 44 21 23 25 26 23 45 46 47 48 49 51 52 53 54 55 56 1.4223 0.9724 1.4373 0.9725 1.4239 0.9723 1.4345 0.9727 1.2365 1.439 0.9718 1.5417 1.5812 1.5859 1.5545 1.5394 1.5449 1.5352 1.0965 1.0928 1.5432 1.525 1.0958 1.0966 1.5556 1.5402 1.1013 1.535 1.0959 1.0965 1.0967 1.0975 1.5413 1.0971 1.099 1.5261 1.3455 1.0917 1.0964 1.0959 1.5287 1.0867 1.5381 1.0905 1.5488 1.56 1.5447 1.5473 1.5412 1.098 1.1001 1.0927 1.0836 1.0815 1.0954 1.0959 1.0967 1.0954 1.0951 1.0969 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 10 18 19 23 9 9 9 11 11 12 9 9 9 10 10 13 1 1 1 7 7 8 2 2 2 8 8 11 7 7 7 10 10 29 7 7 7 14 14 16 8 8 8 14 14 32 12 12 12 13 13 34 7 7 7 18 18 36 12 12 19 10 10 10 38 38 39 3 3 3 15 15 20 4 4 4 16 16 22 5 5 18 20 20 20 23 23 25 19 19 19 23 23 45 6 6 6 21 21 22 16 16 48 21 21 21 51 51 52 21 21 21 54 54 55 1 2 3 4 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 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 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 26 26 26 26 26 26 42 43 50 57 58 11 12 15 12 15 15 10 13 27 13 27 27 7 8 28 8 28 28 8 11 17 11 17 17 10 29 30 29 30 30 14 16 31 16 31 31 14 32 33 32 33 33 13 34 35 34 35 35 18 36 37 36 37 37 19 24 24 38 39 40 39 40 40 15 20 41 20 41 41 16 22 44 22 44 44 18 21 21 23 25 26 25 26 26 23 45 46 45 46 46 21 22 47 22 47 47 48 49 49 51 52 53 52 53 53 54 55 56 55 56 56 107.3904 107.9218 107.4363 107.9397 107.7288 102.319 109.3472 114.9303 107.9615 107.9819 113.487 102.4039 108.7171 110.4348 114.2209 110.7653 110.0302 111.529 111.0254 107.1744 101.29 113.3687 112.4966 107.5225 108.3924 106.0655 104.2882 116.1552 114.0948 106.3786 110.7427 111.5038 112.1994 109.5605 106.5263 111.481 116.6981 106.3004 112.2445 104.1501 104.7289 114.1041 108.4011 110.2166 109.3485 109.1453 105.2449 115.2818 107.6029 111.4615 108.244 109.5334 104.0416 116.901 106.9071 108.765 111.1729 107.5099 104.9279 115.2557 122.7879 121.8386 113.2927 110.3421 110.6311 107.6365 108.2347 106.4204 108.2586 106.0698 107.6841 110.9942 112.6184 110.9066 106.6563 107.9211 105.2738 118.2837 109.9639 107.9725 119.4812 120.5605 119.8036 114.2085 106.6859 108.4212 109.8776 110.4073 106.9288 117.328 108.7843 108.9377 109.8471 108.78 102.0741 109.2119 104.9994 105.121 117.3674 110.0046 109.3495 122.3188 122.3955 115.2841 112.0518 111.1128 111.1268 107.9222 107.3104 107.0882 111.5815 111.8424 111.1963 108.1124 106.7197 107.1334 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 42 42 42 43 43 43 50 50 50 57 57 57 58 58 58 11 11 11 12 12 12 15 15 15 9 9 9 12 12 12 15 15 15 9 9 9 11 11 11 15 15 15 9 9 9 11 11 11 12 12 12 10 10 10 13 13 13 27 27 27 9 9 9 13 13 13 27 27 27 9 9 9 10 10 10 27 27 27 2 2 2 8 8 8 17 17 17 2 2 2 8 8 8 11 11 11 7 7 7 16 16 16 31 31 31 7 7 14 14 31 31 8 8 8 32 32 32 33 33 33 7 7 7 36 36 36 37 37 37 12 12 12 24 24 24 12 12 19 19 3 3 15 15 41 41 4 4 4 16 16 16 44 44 44 5 5 5 18 18 18 20 20 20 25 25 25 26 26 26 20 20 20 23 23 23 26 26 26 20 20 20 23 23 23 25 25 25 19 19 19 45 45 45 46 46 46 1 1 1 2 2 2 3 3 3 4 4 4 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 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 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 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 9 9 9 10 10 10 18 18 18 19 19 19 23 23 23 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 15 15 15 15 15 15 15 15 15 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 17 17 17 17 17 17 17 17 17 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 24 24 24 24 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 21 21 21 21 21 21 23 23 23 23 23 23 23 23 23 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 23 23 23 23 23 23 23 23 23 7 8 28 8 11 17 15 20 41 16 22 44 21 22 47 1 8 28 1 8 28 1 8 28 10 29 30 10 29 30 10 29 30 14 16 31 14 16 31 14 16 31 18 36 37 18 36 37 18 36 37 1 7 28 1 7 28 1 7 28 2 11 17 2 11 17 2 11 17 14 32 33 14 32 33 14 32 33 7 29 30 7 29 30 7 29 30 38 39 40 38 39 40 38 39 40 13 34 35 13 34 35 13 34 35 19 24 19 24 19 24 12 34 35 12 34 35 12 34 35 3 20 41 3 20 41 3 20 41 4 22 44 4 22 44 48 49 48 49 5 21 5 21 5 21 23 45 46 23 45 46 23 45 46 23 25 26 23 25 26 6 22 47 6 22 47 6 22 47 51 52 53 51 52 53 51 52 53 54 55 56 54 55 56 54 55 56 6 21 47 6 21 47 6 21 47 -173.838 -61.6836 61.5358 63.9212 176.114 -60.9661 -66.4394 174.3746 55.5834 66.8314 -61.2344 -176.3523 -73.6723 159.6478 44.3248 76.3308 -41.8372 -162.5881 -169.388 72.4441 -48.3069 -40.4111 -158.5791 80.67 20.2974 142.4663 -99.1002 -94.9968 27.1721 145.6056 141.9312 -95.8999 22.5336 -54.7758 76.013 -167.6551 55.8054 -173.4058 -57.074 175.4565 -53.7547 62.5772 -48.001 -173.2773 73.9159 -161.4685 73.2551 -39.5516 78.892 -46.3843 -159.1911 -70.093 48.4385 169.8021 168.7066 -72.762 48.6016 47.8984 166.4298 -72.2066 79.6685 -35.2829 -161.7532 -162.9948 82.0539 -44.4165 -38.088 -153.0393 80.4903 56.544 -65.5535 179.7496 -57.1032 -179.2008 66.1023 177.6011 55.5035 -59.1934 -105.2458 133.5128 15.4111 9.0909 -112.1505 129.7478 136.8386 15.5972 -102.5045 -174.6734 -53.9153 63.5836 65.9542 -173.2877 -55.7889 -55.433 65.3252 -177.176 35.0198 -85.8499 160.6819 -98.0275 141.1028 27.6345 149.2419 28.3722 -85.096 94.3725 -89.5107 -135.196 40.9208 -22.8243 153.2925 -36.5821 83.9382 -163.2307 84.9938 -154.4859 -41.6548 -160.3667 -39.8464 72.9847 107.5356 -136.4361 -11.4101 -129.3556 -13.3274 111.6986 -15.0331 100.9951 -133.9789 77.7143 -160.5695 -35.9407 -98.443 23.2732 147.9019 -176.6978 2.8111 -0.8323 178.6767 78.5808 -96.9236 -38.7917 145.7038 -164.7757 19.7199 -179.5756 -54.1655 56.3394 59.3533 -175.2366 -64.7317 -66.2488 59.1612 169.6662 135.7757 -102.6268 12.2228 -48.7692 72.8283 -172.3221 176.8484 -63.8774 61.9604 57.0264 176.3006 -57.8616 -60.676 58.5982 -175.564 167.8639 -71.3179 47.8182 -67.8324 52.9858 172.1219 52.0106 172.8288 -68.0351 57.4025 178.6493 -61.6246 -68.405 52.8418 172.5679 172.0931 -66.6601 53.0659 -167.3872 71.1264 -55.0338 67.7319 -53.7545 -179.9147 -43.2226 -164.709 69.1308 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 348 348 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 24310 NPrTT= 121920 LenC2= 21566 LenP2D= 67128. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 9.44D-04 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 348 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00230 0.00301 0.00342 0.00404 0.00435 0.00485 0.00611 0.00638 0.00773 0.00885 0.01002 0.01132 0.01212 0.01238 0.01444 0.01556 0.02082 0.02157 0.02235 0.02638 0.02788 0.02857 0.02899 0.03044 0.03105 0.03370 0.03706 0.03755 0.03881 0.03965 0.04040 0.04308 0.04448 0.04670 0.04736 0.04753 0.04864 0.04943 0.04985 0.05029 0.05068 0.05223 0.05252 0.05340 0.05376 0.05427 0.05434 0.05477 0.05562 0.05622 0.05633 0.05765 0.06005 0.06196 0.06412 0.06679 0.06909 0.07177 0.07377 0.07762 0.07980 0.08185 0.08428 0.08538 0.08809 0.08868 0.09056 0.09137 0.09194 0.09429 0.09874 0.10438 0.10559 0.11606 0.12007 0.13020 0.13599 0.14221 0.14806 0.15385 0.15647 0.15724 0.15909 0.15970 0.15988 0.15993 0.16000 0.16001 0.16007 0.16016 0.16033 0.16066 0.16075 0.16156 0.16443 0.17190 0.17631 0.18360 0.18856 0.19236 0.20380 0.21105 0.21832 0.23026 0.23156 0.23750 0.24397 0.25090 0.25226 0.25526 0.26131 0.26753 0.26935 0.27179 0.27581 0.27748 0.28011 0.28098 0.28156 0.28181 0.28442 0.28855 0.29279 0.29507 0.29931 0.30531 0.31382 0.33534 0.33657 0.33797 0.33881 0.33916 0.33983 0.33987 0.34026 0.34035 0.34053 0.34061 0.34061 0.34082 0.34126 0.34145 0.34148 0.34182 0.34201 0.34215 0.34257 0.34479 0.34564 0.34645 0.35003 0.35549 0.35630 0.35905 0.37466 0.39284 0.39891 0.41831 0.43693 0.44505 0.51350 0.52523 0.52812 0.53012 0.54506 0.56097 0.87654 RFO step: Lambda=-5.53710075D-07. 1 2 3 0.00170043 0.00000156 0.00000000 0.00000091 0.00000024 0.00000024 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 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 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 2.79317 1.90312 2.87021 1.87416 2.78470 1.91459 2.82287 1.87618 2.37872 2.79551 1.87240 2.96150 2.97723 3.01051 2.93021 2.92301 2.95214 2.93256 2.09255 2.08142 2.94057 2.89370 2.08617 2.08612 2.95529 2.91061 2.09838 2.94005 2.09174 2.09226 2.09118 2.08896 2.92721 2.08973 2.08834 2.91008 2.57499 2.08532 2.08681 2.09337 2.92719 2.09141 2.91711 2.08326 2.92708 2.98932 2.95891 2.92072 2.92034 2.08740 2.09299 2.09798 2.07074 2.06845 2.09389 2.08558 2.08524 2.08568 2.08577 2.08379 1.85506 1.89915 1.82921 1.87554 1.89339 1.79277 1.88280 1.97908 1.89191 1.92746 1.97895 1.78020 1.88731 1.95356 1.98384 1.93984 1.91561 1.96614 1.96308 1.83197 1.77709 1.96656 1.96392 1.87056 1.81318 1.88535 1.81563 2.03886 2.02251 1.86762 1.95650 1.93681 1.94292 1.89061 1.86915 1.91164 2.01397 1.83941 1.99094 1.86077 1.83223 1.97622 1.87290 1.92248 1.92937 1.90783 1.85074 2.02010 1.88014 1.90852 1.89044 1.91058 1.84586 1.99162 1.91169 1.91358 1.93480 1.86687 1.83849 1.99729 2.16969 2.10848 1.94464 1.91939 1.94556 1.88494 1.87607 1.89115 1.95263 1.86812 1.88601 1.96345 1.89942 1.89182 1.87392 1.90449 1.76350 2.05874 1.92087 1.91847 2.09688 2.11286 2.07344 1.94723 1.84873 1.91945 1.89296 1.93975 1.91317 2.05775 1.86871 1.91348 1.90497 1.85783 1.85118 1.92702 1.80574 1.88405 2.03385 1.88714 1.92059 2.13012 2.13435 2.01870 1.92514 1.95303 1.92169 1.92301 1.86778 1.87052 1.95221 1.91430 1.92608 1.89843 1.86350 1.90823 -1.29604 0.70034 2.84123 1.33964 -3.02820 -0.87109 -0.79731 -2.95561 1.29333 1.10544 -1.14472 3.11758 -1.03003 3.06469 1.02943 1.41708 -0.68955 -2.79739 -2.86981 1.30674 -0.80110 -0.66308 -2.76971 1.40563 0.29182 2.42661 -1.76750 -1.69783 0.43696 2.52604 2.40766 -1.74074 0.34834 -1.02429 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0.00001 0.00049 0.00040 0.00029 0.00047 0.00038 0.00028 0.00041 0.00025 0.00016 0.00037 0.00022 0.00012 0.00054 0.00039 0.00030 -0.00086 -0.00023 -0.00092 -0.00030 -0.00105 -0.00042 -0.00083 -0.00066 -0.00065 -0.00074 -0.00058 -0.00056 -0.00062 -0.00046 -0.00045 -0.00200 -0.00160 -0.00207 -0.00212 -0.00172 -0.00218 -0.00218 -0.00178 -0.00225 0.00166 0.00149 0.00143 0.00107 0.00090 0.00084 -0.00036 0.00006 0.00031 0.00073 -0.00103 -0.00008 -0.00151 -0.00056 -0.00141 -0.00046 0.00106 0.00109 0.00096 0.00123 0.00126 0.00114 0.00123 0.00126 0.00113 0.00388 0.00376 0.00411 0.00292 0.00280 0.00315 -0.00241 -0.00208 -0.00234 -0.00246 -0.00214 -0.00240 -0.00269 -0.00237 -0.00263 0.00100 0.00085 0.00094 0.00052 0.00037 0.00046 0.00073 0.00058 0.00067 -0.00031 -0.00031 -0.00032 0.00030 0.00030 0.00028 0.00015 0.00015 0.00013 0.00110 0.00088 0.00116 0.00097 0.00075 0.00103 0.00112 0.00091 0.00119 2.79314 1.90307 2.87035 1.87414 2.78454 1.91448 2.82286 1.87616 2.37871 2.79541 1.87239 2.96150 2.97725 3.01027 2.93043 2.92303 2.95199 2.93246 2.09256 2.08145 2.94069 2.89366 2.08614 2.08614 2.95530 2.91063 2.09840 2.93993 2.09177 2.09225 2.09121 2.08893 2.92718 2.08975 2.08828 2.91006 2.57501 2.08534 2.08682 2.09335 2.92716 2.09141 2.91714 2.08331 2.92691 2.98936 2.95884 2.92080 2.92036 2.08741 2.09303 2.09801 2.07076 2.06847 2.09390 2.08557 2.08526 2.08567 2.08575 2.08381 1.85543 1.89909 1.82947 1.87558 1.89351 1.79256 1.88312 1.97929 1.89181 1.92743 1.97875 1.78026 1.88734 1.95358 1.98352 1.94001 1.91564 1.96604 1.96301 1.83222 1.77716 1.96658 1.96373 1.87044 1.81354 1.88522 1.81576 2.03883 2.02237 1.86765 1.95633 1.93686 1.94292 1.89072 1.86914 1.91167 2.01416 1.83950 1.99064 1.86081 1.83220 1.97611 1.87299 1.92238 1.92944 1.90784 1.85080 2.01992 1.88029 1.90855 1.89056 1.91048 1.84586 1.99190 1.91156 1.91350 1.93460 1.86701 1.83846 1.99745 2.16961 2.10849 1.94479 1.91915 1.94559 1.88492 1.87613 1.89118 1.95292 1.86825 1.88583 1.96348 1.89958 1.89134 1.87387 1.90444 1.76368 2.05864 1.92096 1.91842 2.09722 2.11300 2.07296 1.94668 1.84903 1.91947 1.89296 1.93986 1.91331 2.05798 1.86876 1.91337 1.90483 1.85784 1.85110 1.92705 1.80595 1.88406 2.03391 1.88698 1.92047 2.13009 2.13437 2.01871 1.92520 1.95301 1.92180 1.92287 1.86775 1.87054 1.95219 1.91437 1.92608 1.89840 1.86352 1.90818 -1.29683 0.69953 2.84030 1.34086 -3.02674 -0.86967 -0.79561 -2.95423 1.29529 1.10521 -1.14477 3.11751 -1.02939 3.06512 1.02989 1.41649 -0.69005 -2.79771 -2.87048 1.30617 -0.80150 -0.66360 -2.77015 1.40538 0.29276 2.42746 -1.76674 -1.69711 0.43759 2.52658 2.40870 -1.73978 0.34921 -1.02409 1.25067 -3.01997 0.90528 -3.10314 -1.09060 3.05190 -0.95652 1.05603 -0.81289 -2.99323 1.28081 -2.81385 1.28899 -0.72016 1.34247 -0.83788 -2.84702 -1.27694 0.83172 2.94137 2.91052 -1.26400 0.84565 0.79830 2.90696 -1.26657 1.27134 -0.64270 -2.89553 -2.98489 1.38425 -0.86858 -0.81349 -2.72753 1.30282 0.97669 -1.15724 3.11875 -0.98638 -3.12031 1.15567 3.11232 0.97839 -1.02881 -1.74402 2.39610 0.34537 0.21155 -1.93152 2.30094 2.47432 0.33125 -1.71947 -3.05697 -0.96757 1.13019 1.11769 -3.07609 -0.97833 -1.03209 1.05731 -3.12812 0.70200 -1.41620 2.86874 -1.58536 2.57962 0.58138 2.68412 0.56592 -1.43232 1.58845 -1.68522 -2.45867 0.55085 -0.42826 2.58126 -0.69027 1.42241 -2.85602 1.41187 -2.75863 -0.75388 -2.84037 -0.72769 1.27707 1.69564 -2.48348 -0.38718 -2.41949 -0.31543 1.78088 -0.42395 1.68011 -2.50677 1.29057 -2.83420 -0.61444 -1.72403 0.43438 2.65414 -3.10990 0.02604 -0.10835 3.02759 1.64685 -1.49176 -0.50526 2.63932 -2.60632 0.53826 -3.02825 -0.87410 1.12660 1.11190 -3.01713 -1.01643 -1.10907 1.04508 3.04578 2.37129 -1.85552 0.21080 -0.77332 1.28306 -2.93381 3.13758 -1.09266 1.08009 1.10783 -3.12241 -0.94966 -0.99668 1.05626 -3.05417 3.00894 -1.12702 0.95140 -1.18236 0.96487 3.04329 0.93854 3.08577 -1.11900 0.91972 3.02765 -1.15220 -1.24474 0.86319 2.96653 2.94598 -1.22927 0.87407 -2.92367 1.24130 -0.91428 1.22360 -0.89462 -3.05020 -0.76721 -2.88543 1.24217 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000140 0.000024 0.008684 0.001700 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.222533e-06 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 1 1 2 2 3 3 4 4 5 6 6 7 7 7 7 8 8 8 8 9 10 10 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 17 17 17 18 18 19 19 20 21 21 21 22 22 22 23 24 24 25 25 25 26 26 26 9 42 10 43 18 50 19 57 20 23 58 9 11 12 15 9 10 13 27 28 11 17 29 30 14 16 31 14 32 33 34 35 18 36 37 19 24 38 39 40 20 41 22 44 21 23 25 26 23 45 46 47 48 49 51 52 53 54 55 56 1.4781 1.0071 1.5188 0.9918 1.4736 1.0132 1.4938 0.9928 1.2588 1.4793 0.9908 1.5672 1.5755 1.5931 1.5506 1.5468 1.5622 1.5518 1.1073 1.1014 1.5561 1.5313 1.104 1.1039 1.5639 1.5402 1.1104 1.5558 1.1069 1.1072 1.1066 1.1054 1.549 1.1058 1.1051 1.5399 1.3626 1.1035 1.1043 1.1078 1.549 1.1067 1.5437 1.1024 1.5489 1.5819 1.5658 1.5456 1.5454 1.1046 1.1076 1.1102 1.0958 1.0946 1.108 1.1036 1.1035 1.1037 1.1037 1.1027 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = -0.0001|-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 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 9 10 18 19 23 9 9 9 11 11 12 9 9 9 10 10 13 1 1 1 7 7 8 2 2 2 8 8 11 7 7 7 10 10 29 7 7 7 14 14 16 8 8 8 14 14 32 12 12 12 13 13 34 7 7 7 18 18 36 12 12 19 10 10 10 38 38 39 3 3 3 15 15 20 4 4 4 16 16 22 5 5 18 20 20 20 23 23 25 19 19 19 23 23 45 6 6 6 21 21 22 16 16 48 21 21 21 51 51 52 21 21 21 54 54 55 1 2 3 4 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 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 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 26 26 26 26 26 26 42 43 50 57 58 11 12 15 12 15 15 10 13 27 13 27 27 7 8 28 8 28 28 8 11 17 11 17 17 10 29 30 29 30 30 14 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109.9762 108.4587 111.1396 109.6165 117.9004 107.0692 109.6343 109.1467 106.4459 106.065 110.4102 103.4613 107.9481 116.5312 108.1252 110.0417 122.0466 122.2895 115.6631 110.3027 111.9004 110.1046 110.1804 107.0161 107.1729 111.8534 109.6811 110.3561 108.772 106.7709 109.3335 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0001|-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 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 42 42 42 43 43 43 50 50 50 57 57 57 58 58 58 11 11 11 12 12 12 15 15 15 9 9 9 12 12 12 15 15 15 9 9 9 11 11 11 15 15 15 9 9 9 11 11 11 12 12 12 10 10 10 13 13 13 27 27 27 9 9 9 13 13 13 27 27 27 9 9 9 10 10 10 27 27 27 2 2 2 8 8 8 17 17 17 2 2 2 8 8 8 11 11 11 7 7 7 16 16 16 31 31 31 7 7 14 14 31 31 8 8 8 32 32 32 33 33 33 7 7 7 36 36 36 37 37 37 12 12 12 24 24 24 12 12 19 19 3 3 15 15 41 41 4 4 4 16 16 16 44 44 44 5 5 5 18 18 18 20 20 20 25 25 25 26 26 26 20 20 20 23 23 23 26 26 26 20 20 20 23 23 23 25 25 25 19 19 19 45 45 45 46 46 1 1 1 2 2 2 3 3 3 4 4 4 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 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 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 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 9 9 9 10 10 10 18 18 18 19 19 19 23 23 23 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 15 15 15 15 15 15 15 15 15 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 17 17 17 17 17 17 17 17 17 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 24 24 24 24 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 21 21 21 21 21 21 23 23 23 23 23 23 23 23 23 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 23 23 23 23 23 23 23 23 7 8 28 8 11 17 15 20 41 16 22 44 21 22 47 1 8 28 1 8 28 1 8 28 10 29 30 10 29 30 10 29 30 14 16 31 14 16 31 14 16 31 18 36 37 18 36 37 18 36 37 1 7 28 1 7 28 1 7 28 2 11 17 2 11 17 2 11 17 14 32 33 14 32 33 14 32 33 7 29 30 7 29 30 7 29 30 38 39 40 38 39 40 38 39 40 13 34 35 13 34 35 13 34 35 19 24 19 24 19 24 12 34 35 12 34 35 12 34 35 3 20 41 3 20 41 3 20 41 4 22 44 4 22 44 48 49 48 49 5 21 5 21 5 21 23 45 46 23 45 46 23 45 46 23 25 26 23 25 26 6 22 47 6 22 47 6 22 47 51 52 53 51 52 53 51 52 53 54 55 56 54 55 56 54 55 56 6 21 47 6 21 47 6 21 -74.2576 40.1267 162.7902 76.7559 -173.5032 -49.9096 -45.6822 -169.3442 74.1025 63.3372 -65.5877 178.6244 -59.0162 175.5938 58.9819 81.1929 -39.5084 -160.2787 -164.4281 74.8706 -45.8997 -37.9917 -158.6929 80.5367 16.7202 139.0347 -101.27 -97.2783 25.0362 144.7315 137.9486 -99.7369 19.9584 -58.6873 71.6601 -173.0366 51.8657 -177.787 -62.4836 174.872 -54.7806 60.5227 -46.5766 -171.5101 73.3649 -161.2326 73.8339 -41.2911 76.8908 -48.0428 -163.1677 -73.1648 47.6586 168.5345 166.7416 -72.435 48.4409 45.724 166.5474 -72.5768 72.7775 -36.8658 -165.95 -171.0831 79.2736 -49.8107 -46.6673 -156.3106 74.6051 55.9265 -66.3339 178.6652 -56.5535 -178.8138 66.1853 178.2854 56.0251 -58.9758 -99.8636 137.3367 19.8425 12.1796 -110.6201 131.8857 141.8294 19.0297 -98.4645 -175.1628 -55.4441 64.7548 64.0113 -176.2699 -56.071 -59.1614 60.5573 -179.2437 40.1983 -81.157 164.3578 -90.8557 147.789 33.3038 153.7576 32.4023 -82.0829 91.0605 -96.5425 -140.8186 31.5783 -24.4776 147.9193 -39.5024 81.5361 -163.6006 80.9365 -158.025 -43.1617 -162.7054 -41.6669 73.1964 97.2679 -142.2012 -22.0651 -138.5051 -17.9742 102.1619 -24.1654 96.3655 -143.4984 73.8491 -162.4733 -35.2868 -98.841 24.8366 152.0231 -178.1635 1.4883 -6.2257 173.4262 94.4162 -85.467 -28.8631 151.2537 -149.2506 30.8662 -173.5666 -50.1443 64.4942 63.6368 -172.9409 -58.3024 -63.6157 59.8066 174.4452 135.643 -106.5287 11.8425 -44.475 73.3533 -168.2755 179.9082 -62.4855 62.0188 63.615 -178.7787 -54.2744 -56.9513 60.655 -174.8406 172.3421 -64.6219 54.4574 -67.7741 55.2619 174.3412 53.7324 176.7684 -64.1523 52.7138 173.4896 -65.9974 -71.3356 49.4401 169.9532 168.7839 -70.4403 50.0728 -167.5765 71.0709 -52.4509 70.0515 -51.3011 -174.8229 -44.0224 -165.375 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 336.21039999999977 AuxInfo=1/0/N:24,25,26,17,14,13,22,15,11,16,12,8,19,18,23,9,20,21,10,7,4,3,6,1,5,2/E:(2,3)/CRV:1.3,10.3,17.3,25.1/rA:58OOOOO1OCCCCCCCCCC3CCCC3CCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1s7s8;s2s8;s7s10;s7;s8;s12s13;s7;s12;s10;s3s15;s4s16;s5s18;s20;s19;s6s21s22;s16;s21;s21;s8;s9;s11;s11;s12;s13;s13;s14;s14;s15;s15;s17;s17;s17;s18;s1;s2;s19;s22;s22;s23;s24;s24;s3;s25;s25;s25;s26;s26;s26;s4;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3771004 0.1464093 0.1251938 -18.74185 -9.97966 -9.95635 -9.95558 -9.95550 -9.95040 -9.94226 -9.92055 -9.92043 -9.91767 -9.91294 -9.90824 -9.90314 -9.89842 -9.89731 -9.89652 -9.88760 -9.88748 -9.88554 -9.88208 -9.86641 -0.96748 -0.96345 -0.95259 -0.94824 -0.94065 -0.93212 -0.79523 -0.75064 -0.73806 -0.71701 -0.70210 -0.68273 -0.66784 -0.66670 -0.62390 -0.61810 -0.61331 -0.60748 -0.58097 -0.56731 -0.54841 -0.53098 -0.51398 -0.50288 -0.49526 -0.48189 -0.47260 -0.46241 -0.46086 -0.45232 -0.44836 -0.43976 -0.43051 -0.42665 -0.40694 -0.40547 -0.39911 -0.39447 -0.38814 -0.38210 -0.37844 -0.36961 -0.36723 -0.36453 -0.35856 -0.35393 -0.34794 -0.34126 -0.33576 -0.33260 -0.32584 -0.32516 -0.32031 -0.31792 -0.31565 -0.31355 -0.30664 -0.30075 -0.29606 -0.29046 -0.28785 -0.28287 -0.27997 -0.27450 -0.26553 -0.26114 -0.25592 -0.24090 -0.23691 -0.22879 -0.21920 -0.20620 -0.19977 -0.19203 -0.06873 -0.04385 0.02701 0.03662 0.04364 0.04870 0.06240 0.06845 0.07294 0.08676 0.09342 0.09754 0.10138 0.10320 0.10931 0.11156 0.11724 0.12043 0.12283 0.12459 0.12965 0.13117 0.13727 0.14029 0.14309 0.14602 0.15325 0.15692 0.16150 0.16452 0.16649 0.17173 0.17390 0.17503 0.17872 0.18266 0.18485 0.18753 0.19419 0.19678 0.20245 0.20346 0.21358 0.21688 0.22129 0.22437 0.22786 0.23281 0.23456 0.23937 0.24715 0.25017 0.25247 0.25647 0.26373 0.26527 0.27533 0.28836 0.29362 0.29646 0.30224 0.30889 0.30949 0.31699 0.32333 0.32398 0.32808 0.33896 0.34306 0.34842 0.35709 0.36157 0.36343 0.37057 0.37487 0.38482 0.39351 0.39791 0.40240 0.41257 0.41761 0.42576 0.43648 0.43792 0.44354 0.44765 0.45046 0.45535 0.46421 0.46712 0.47504 0.48069 0.48521 0.49758 0.49980 0.50256 0.51249 0.51856 0.52360 0.54262 0.54964 0.55370 0.55789 0.57101 0.58053 0.58493 0.58802 0.59170 0.59421 0.60804 0.61585 0.61996 0.63072 0.64580 0.64955 0.66478 0.66999 0.68012 0.69203 0.69968 0.72930 0.73456 0.75765 0.76241 0.78100 0.80274 0.81483 0.81863 0.83879 0.83989 0.84491 0.85022 0.87030 0.88559 0.89648 0.90226 0.90535 0.90729 0.92301 0.93037 0.94245 0.95310 0.96112 0.96668 0.97950 0.98948 0.99715 1.00867 1.02374 1.02589 1.04120 1.05595 1.05772 1.06437 1.08097 1.08164 1.09340 1.09868 1.11175 1.12350 1.12500 1.13155 1.13940 1.14860 1.15571 1.16169 1.16988 1.17064 1.18008 1.18178 1.21694 1.22120 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 58 H 1S 2S 1 -4.0850 -3.3970 -6.1857 8.1541 -149.1127 -170.0052 -153.6751 3.8054 -0.4991 -6.3307 8.4850 -12.4076 3.9226 3.8054 -0.4991 -6.3307 -91.9316 -44.8954 -38.4669 -4.9988 21.3885 -53.9870 -24.2317 22.7376 -26.2521 6.0454 -7906.4469 -2529.0819 -1125.4272 112.9512 130.7787 -83.9693 -10.7071 -36.7255 -14.9587 -1868.2914 -1452.1746 -653.0843 -137.4422 34.6297 -54.8004 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 336.21039999999977 AuxInfo=1/0/N:24,25,26,17,14,13,22,15,11,16,12,8,19,18,23,9,20,21,10,7,4,3,6,1,5,2/E:(2,3)/CRV:1.3,10.3,17.3,25.1/rA:58OOOOO1OCCCCCCCCCC3CCCC3CCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1s7s8;s2s8;s7s10;s7;s8;s12s13;s7;s12;s10;s3s15;s4s16;s5s18;s20;s19;s6s21s22;s16;s21;s21;s8;s9;s11;s11;s12;s13;s13;s14;s14;s15;s15;s17;s17;s17;s18;s1;s2;s19;s22;s22;s23;s24;s24;s3;s25;s25;s25;s26;s26;s26;s4;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3760605 0.1459193 0.1258062 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= 309 310 310 310 310 MxSgAt= 58 MxSgA2= 58. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 24310 NPrTT= 121920 LenC2= 21561 LenP2D= 67086. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 9.92D-04 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 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= 309 310 311 311 312 MxSgAt= 58 MxSgA2= 58. 1 Closed 1 0 1 -1230.38181643500 -1230.60523988887 -0.223423453872 -1230.88408286772 -0.278842978845 -1229.42232795248 1.461754915234 -1230.80540912312 -1.383081170636 -1231.00214744260 -0.196738319479 -1231.00497727248 -0.002829829882 -1231.00520448381 -0.000227211334 -1231.00525780487 -0.000053321060 -1231.00560822153 -0.000350416657 -1231.00561479399 -0.000006572456 -1231.00561056436 0.000004229623 -1231.00561839595 -0.000007831585 -1231.00561860922 -0.000000213274 -1231.00561861272 -0.000000003496 -1231.00561861343 -0.000000000715 -1231.00561861345 -0.000000000011 -1231.00561861356 -0.000000000116 -1231.00561861 18 1.226447504457e+03 -8.426015746264e+03 3.193777435992e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 337482 IEndB= 337482 NGot= 983040000 MDV= 982824459 LenX= 982824459 LenY= 982719042 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. -1.60714442e+00 -1.33650043e+00 -2.43363404e+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 8 8 8 8 8 8 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 0.020464620 0.030617367 0.006263263 0.003165642 0.031680079 0.011690875 0.022702622 0.031591652 -0.007870932 -0.004813318 -0.009733912 0.032227793 0.000769641 0.009727174 0.027867790 0.020587594 -0.017329407 0.000208628 0.002234565 0.007481536 0.011223487 0.006296218 -0.009509900 -0.000253679 -0.003313955 -0.024036141 0.004704027 -0.004019822 -0.016095112 0.005873119 0.005545337 -0.001285252 -0.004104667 0.005363652 -0.006093115 -0.002274241 -0.001925653 -0.002536652 -0.005325094 -0.004007097 0.003207265 0.004037929 -0.007829949 -0.015631117 0.000394514 -0.005777259 0.017429617 0.004815698 -0.002108732 -0.005883536 0.001787674 -0.009119104 -0.009985473 0.013874805 0.008055484 0.012139426 -0.014945102 0.008514799 -0.008417487 -0.023330199 0.009421488 0.000920704 0.014610120 0.000931930 0.003853011 -0.003187254 -0.008876935 -0.003440819 0.005836331 0.003208835 -0.003417612 -0.008833711 -0.007019997 0.003466374 -0.007429006 0.000188970 -0.000936543 0.002813709 -0.006966382 0.000360121 -0.006693057 0.006565047 -0.012174194 -0.005499024 -0.002206292 -0.004522346 0.003362625 -0.000242448 0.005038118 -0.001190254 0.003240224 0.003515199 0.006039700 0.003201499 -0.000602378 -0.008227657 -0.006567365 -0.002398581 0.000320629 -0.004151579 0.001437287 0.005988928 0.004972045 -0.002821732 -0.002121599 0.003176065 -0.001382275 0.005578077 0.000904123 0.003362103 -0.002620347 0.001259255 -0.007956288 0.001502141 0.000872380 0.004022156 0.004591659 -0.005951429 -0.002297416 -0.006113261 -0.000553278 -0.014460154 -0.006370892 -0.009269196 0.007251294 -0.011433085 -0.013581104 0.001781754 -0.010104594 -0.003578255 0.004174642 0.008261311 0.000852650 0.003974965 0.006819803 -0.001564262 -0.001747187 -0.009580624 -0.014949583 0.004892982 -0.002610060 0.008252910 -0.001632049 -0.003872355 -0.008192385 -0.002512975 -0.004479431 -0.020801365 0.003062859 -0.007611421 0.006868219 -0.003606633 0.000444458 -0.005108495 0.002765773 -0.005764971 -0.000407868 0.003119287 0.002156417 -0.001452431 -0.002496877 0.005054202 0.002001475 -0.004172175 -0.005954379 -0.002035297 0.004312751 0.001303945 0.000503045 -0.014327935 -0.008805697 0.006270502 0.008257775 -0.013047067 0.032227793 0.009260239 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1231.05158322678 -1231.05162884440 -0.000045617629 -1231.05162784465 0.000000999752 -1231.05162945552 -0.000001610870 -1231.05162946779 -0.000000012272 -1231.05162947838 -0.000000010584 -1231.05162947939 -0.000000001007 -1231.05162947941 -0.000000000025 -1231.05162947954 -0.000000000127 -1231.05162948 9 1.225008057854e+03 -8.407553033057e+03 3.185333146076e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 337482 IEndB= 337482 NGot= 983040000 MDV= 982824459 LenX= 982824459 LenY= 982719042 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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29.117717 15.960850 15.954448 15.958515 15.960102 15.958035 15.956851 15.955376 15.958401 15.956059 15.957811 15.957234 15.957524 15.955151 15.957192 15.954842 15.954547 15.955144 15.955070 15.955979 15.955935 2.411244 2.604477 2.486988 2.525157 2.549655 2.551167 1.424960 1.556142 1.519547 1.439993 1.534845 1.486746 1.507162 1.558192 1.472247 1.527345 1.413478 1.460397 1.555732 1.447540 1.530677 1.481862 1.525633 1.360046 1.345351 1.318687 1.546904 1.217465 1.265530 1.354857 1.346816 1.261291 1.309864 1.561296 1.258750 1.241628 1.264067 1.379899 1.193466 1.435201 1.250663 1.359769 1.426934 1.491633 1.234691 1.517404 1.491092 1.307257 1.377650 1.333737 1.362581 1.310906 1.482522 1.440872 1.408600 1.504162 1.561025 1.405856 1.713286 1.675159 1.495233 1.454691 1.703290 1.668230 1.691588 1.905361 2.006727 2.089861 1.780973 2.240131 1.942087 2.235693 2.265310 2.296501 2.165190 1.510181 1.542445 1.485958 1.504066 1.482210 1.537095 1.305222 1.362072 1.379124 1.418971 1.372757 1.251850 1.442232 1.285250 1.563474 1.419665 1.407849 1.530615 1.267249 1.364475 1.327354 1.330316 1.663990 1.355671 1.331230 1.528866 1.687405 1.543296 1.470108 1.350316 1.390564 1.213909 1.464699 1.435304 1.431291 1.512594 1.349522 1.665068 1.572535 1.538463 1.588365 1.515821 1.604149 1.428335 1.894679 1.510218 1.618403 1.461966 1.569542 1.700423 1.815004 1.462259 1.544552 1.579823 1.729807 1.551481 1.520527 1.604009 1.827110 1.655194 1.753750 1.806876 1.766387 1.778111 1.717483 2.034068 1.775238 1.690788 1.705403 2.114288 2.007005 1.841599 1.966517 1.894822 2.130131 2.117374 2.073225 1.826133 2.275114 2.511101 2.041228 2.343228 2.377223 2.122323 2.392922 2.104687 2.167548 2.029906 2.044785 2.196920 2.118600 2.152811 2.090176 2.411581 2.101642 2.105104 2.257059 2.202728 2.374383 2.251034 2.125800 2.201432 2.134470 2.245156 2.230172 1.968612 2.303836 2.083998 2.106955 2.127546 2.190453 2.151998 2.306522 2.177614 2.236374 2.184709 2.081387 2.244137 2.252725 2.098582 2.164340 2.555810 2.310350 2.342914 2.670172 2.768689 2.575443 2.652557 2.526499 2.879578 2.696180 2.686013 2.871944 2.837232 2.930524 2.872384 2.894742 2.727617 2.884265 2.946920 2.905337 2.900346 2.913582 2.954401 3.130791 2.855231 2.893761 2.867014 2.948312 2.898328 2.836731 2.703407 2.797288 2.823912 2.809175 2.781646 2.856410 2.823509 2.894688 2.893678 2.937767 2.854050 2.818164 2.861019 2.884318 2.843904 2.821027 2.751497 2.771552 2.784844 2.840814 2.932693 2.999295 2.877629 2.915928 2.974630 2.964442 2.931155 3.033924 2.953772 2.766355 2.973963 2.939048 3.224574 3.102602 3.127562 3.060306 3.165505 3.195225 3.251128 3.435141 4.972185 5.018273 5.037821 5.073970 5.117283 4.987905 57.419858 57.412455 57.417398 57.416562 57.409841 57.408805 57.402888 57.405920 57.385048 57.394213 57.397738 57.398284 57.388298 57.388617 57.394455 57.384108 57.394362 57.391696 57.395392 57.395387 105.846625 105.845945 105.845405 105.841827 105.842400 105.843154 1.225008057854D+03 PT26234.800S 2017-09-25T01:17:45.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S 1.13225 0.85948 0.93735 0.92523 1.29915 1.05426 1.12054 0.47193 0.31300 0.31440 1.13230 0.85942 0.94261 0.92284 1.16514 1.08020 1.21772 0.34171 0.35698 0.40345 1.13225 0.85952 0.93882 0.91023 1.18333 1.05579 1.23614 0.38158 0.32709 0.41836 1.13230 0.85946 0.94325 0.91148 1.34685 0.96187 1.15183 0.53367 0.18677 0.38510 1.13250 0.85913 0.97804 0.85288 1.33504 0.98216 1.06441 0.40725 0.31857 0.21392 1.13229 0.85947 0.94109 0.92179 1.13585 1.22287 1.10305 0.36863 0.44476 0.30268 1.17439 0.81381 0.72197 0.52457 0.87200 0.84810 0.84263 -0.02379 -0.10894 -0.08938 1.17431 0.81389 0.72188 0.61425 0.87408 0.87746 0.88422 0.07110 0.18387 0.11382 1.17435 0.81390 0.73495 0.61176 0.91531 0.72766 0.93717 0.08734 -0.01894 0.24936 1.17444 0.81389 0.74571 0.44370 0.89571 0.74004 0.88662 0.02758 -0.10784 -0.02472 1.17426 0.81401 0.72078 0.68984 0.84211 0.94993 0.88726 0.07737 0.29809 0.17724 1.17431 0.81389 0.71550 0.69683 0.85772 0.84925 0.91890 0.01085 0.02821 0.19561 1.17424 0.81416 0.72037 0.64437 0.91463 0.86676 0.89971 0.19460 0.08828 0.17084 1.17424 0.81413 0.72007 0.65714 0.88111 0.90119 0.89482 0.12119 0.18958 0.15624 1.17424 0.81400 0.71960 0.72139 0.86563 0.92612 0.89413 0.11019 0.25379 0.15625 1.17448 0.81379 0.75500 0.42533 0.88433 0.75537 0.91235 -0.16924 0.16697 -0.20946 1.17420 0.81420 0.72673 0.70902 0.89318 0.92476 0.92002 0.19495 0.24087 0.22898 1.17431 0.81386 0.74041 0.58860 0.90488 0.77609 0.91945 0.07494 -0.00556 0.17246 1.17435 0.81390 0.73666 0.63595 0.89700 0.80498 0.88069 0.03735 0.10001 0.20166 1.17464 0.81358 0.79120 0.41201 0.92204 0.69409 0.83448 0.04777 0.17290 0.03599 1.17434 0.81383 0.72415 0.53409 0.86228 0.85465 0.87431 0.02546 -0.01389 -0.09161 1.17424 0.81406 0.72231 0.65821 0.88388 0.88328 0.92122 0.14730 0.18011 0.15812 1.17442 0.81396 0.73669 0.61639 0.78650 0.88339 0.88453 -0.00403 0.09407 0.18460 1.17433 0.81409 0.74044 0.68324 0.93703 0.79295 0.92618 0.28044 0.29374 0.16106 1.17421 0.81421 0.72346 0.72315 0.92279 0.90582 0.89490 0.20340 0.21384 0.21444 1.17420 0.81425 0.72209 0.71643 0.88942 0.93555 0.89964 0.20064 0.23930 0.17785 0.52302 0.23938 0.52922 0.21670 0.51973 0.25274 0.51262 0.22554 0.51919 0.23331 0.52110 0.27214 0.51944 0.25486 0.52226 0.26202 0.51676 0.25063 0.51647 0.25950 0.50975 0.21767 0.51812 0.25779 0.51087 0.23586 0.51632 0.28059 0.52977 0.25312 0.49708 0.16470 0.50208 0.18249 0.52741 0.19631 0.51251 0.21773 0.51376 0.28201 0.52806 0.24486 0.51936 0.24240 0.52115 0.26221 0.48430 0.14907 0.51383 0.26416 0.51556 0.25507 0.51107 0.22656 0.51555 0.25844 0.51180 0.24989 0.51145 0.25357 0.49689 0.16860 0.49879 0.15511 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 O O O O O O 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 -0.427588 -0.422363 -0.443116 -0.412581 -0.143904 -0.432462 0.424638 -0.328879 -0.232860 0.404867 -0.630886 -0.261086 -0.487956 -0.509707 -0.635343 0.491089 -0.826901 -0.159432 -0.282563 0.101300 0.242386 -0.542713 -0.170520 -0.803503 -0.790227 -0.769377 0.237596 0.254086 0.227532 0.261836 0.247502 0.206761 0.225697 0.215722 0.232609 0.224034 0.272585 0.224098 0.253268 0.203090 0.217109 0.338220 0.315430 0.276277 0.269763 0.204226 0.227080 0.238242 0.216637 0.366626 0.222013 0.229366 0.262376 0.226003 0.238313 0.234980 0.334507 0.346101 0.00000 -18.72953 -9.98133 -9.98016 -9.95942 -9.95655 -9.95334 -9.94076 -9.92637 -9.92489 -9.92088 -9.91953 -9.91883 -9.91510 -9.91026 -9.90827 -9.90427 -9.90235 -9.89783 -9.89039 -9.88605 -9.86966 -0.95683 -0.95032 -0.92945 -0.92722 -0.92662 -0.89676 -0.79831 -0.74999 -0.73614 -0.71787 -0.70659 -0.68512 -0.66732 -0.66540 -0.62753 -0.61720 -0.61253 -0.60529 -0.57735 -0.56567 -0.54353 -0.52926 -0.51479 -0.50544 -0.49103 -0.47709 -0.46657 -0.46180 -0.44959 -0.44142 -0.43889 -0.43159 -0.42390 -0.41555 -0.41070 -0.39961 -0.39555 -0.39428 -0.38805 -0.38316 -0.37822 -0.37150 -0.36774 -0.36207 -0.36034 -0.35307 -0.34799 -0.34430 -0.34235 -0.33681 -0.32970 -0.32451 -0.32376 -0.31948 -0.31883 -0.31588 -0.31044 -0.30389 -0.29864 -0.29767 -0.28952 -0.28678 -0.28124 -0.27799 -0.27680 -0.26974 -0.26059 -0.24542 -0.23624 -0.22570 -0.22065 -0.21980 -0.19716 -0.18817 -0.06947 -0.04898 0.01383 0.03770 0.04281 0.04410 0.05792 0.06344 0.06814 0.08058 0.08882 0.09003 0.09214 0.09727 0.10152 0.10569 0.11036 0.11493 0.11815 0.12036 0.12207 0.12579 0.12921 0.13251 0.13971 0.14441 0.14806 0.15202 0.15267 0.15603 0.15909 0.16539 0.16956 0.17158 0.17465 0.17699 0.17959 0.18178 0.18650 0.18835 0.19188 0.19490 0.20095 0.20458 0.21347 0.21662 0.22447 0.22714 0.22959 0.23482 0.23824 0.24239 0.24552 0.24870 0.25128 0.25606 0.26731 0.27237 0.28007 0.28533 0.28949 0.29783 0.30289 0.30766 0.31362 0.31811 0.32676 0.33292 0.33837 0.34350 0.35243 0.35527 0.35769 0.36504 0.36871 0.37526 0.38051 0.38815 0.39780 0.40523 0.40583 0.41477 0.42520 0.42824 0.43577 0.43727 0.44251 0.44904 0.45747 0.46234 0.46615 0.47081 0.47424 0.48328 0.49546 0.50092 0.50198 0.50802 0.51924 0.53762 0.54137 0.55014 0.55369 0.55777 0.56822 0.58408 0.58692 0.58914 0.60042 0.60961 0.61416 0.62948 0.63382 0.64019 0.64467 0.65612 0.66647 0.67685 0.68807 0.70855 0.72845 0.73113 0.74656 0.75858 0.76506 0.80187 0.81655 0.82174 0.82853 0.83223 0.85604 0.86507 0.87307 0.87781 0.89013 0.89914 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 58 H 1S 2S 1 1 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 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0.48832 0.18031 0.48853 0.17489 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 O O O O O O 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 -0.513043 -0.493365 -0.472319 -0.424586 -0.172205 -0.450640 0.445015 -0.244142 -0.199930 0.343641 -0.672423 -0.253272 -0.485328 -0.492417 -0.672639 0.452914 -0.812570 -0.110818 -0.280837 0.098335 0.203768 -0.513396 -0.117995 -0.770264 -0.747155 -0.750044 0.250507 0.280647 0.238485 0.271096 0.253326 0.215133 0.219050 0.206014 0.226115 0.232335 0.255948 0.234276 0.248750 0.209902 0.203402 0.370921 0.345713 0.277133 0.258330 0.204608 0.217793 0.235665 0.211996 0.383408 0.191776 0.261376 0.248714 0.227438 0.229174 0.228721 0.331375 0.336584 0.00000 -2.53283350e+00 -1.27331014e+00 -1.22829267e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.4378 -3.2364 -3.1220 7.8528 -136.6407 -166.7700 -164.8529 1.4756 -5.4823 0.2415 19.4472 -10.6821 -8.7651 1.4756 -5.4823 0.2415 -148.9794 -29.2036 -8.3832 -25.6003 48.9062 -39.0650 -18.0890 3.1494 -6.0572 -6.6858 -7572.2006 -2461.5099 -1226.0720 18.2191 54.5406 -119.0590 20.1110 -79.8720 43.5854 -1797.5629 -1511.4368 -698.4555 -124.8255 21.9357 -7.5510 0 -1231.0516295 5.608E-9 3.589E-5 14.4585151,-7.9418928,-6.5166223,1.0970939,-4.0759672,0.1795181 C01 [X(C20H32O6)] -2.5328335 -1.2733101 -1.2282927 @ 0.000092404 -0.000043525 -0.000060340 -0.000093751 0.000062797 -0.000058311 -0.000060295 -0.000061770 -0.000009140 0.000010405 0.000002763 -0.000028964 0.000024819 0.000053199 -0.000020345 -0.000036902 0.000048197 -0.000035157 -0.000016594 -0.000072321 -0.000050560 -0.000056207 0.000027471 -0.000012183 0.000000566 0.000086123 0.000034773 0.000067659 -0.000112192 0.000019143 0.000004885 0.000019112 0.000016820 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0.000016769 0.000015257 0.000012258 0.000014988 0.000011778 -0.000003426 0.000007516 0.000095114 -0.000011528 -0.000017951 -0.000062043 0.000008929 0.000040277 0.000009463 -0.000001394 0.000022925 0.000017355 0.000037080 -0.000009564 0.000013614 0.000003796 -0.000012332 -0.000011721 -0.000020236 0.000008503 -0.000035337 0.000015467 0.000026128 -0.000003308 -0.000015831 0.000007611 -0.000017745 -0.000001214 -0.000001053 0.000046971 -0.000008337 -0.000007631 -0.000007358 -0.000004047 -0.000034545 0.000011701 -0.000007850 -0.000011544 0.000004992 0.000004087 -0.000026852 0.000006204 0.000008188 -0.000014057 -0.000004468 0.000007517 0.000005675 0.000002544 0.000010926 -0.000009360 0.000004404 -0.000000225 0.000019882 0.000010300 -0.000010114 -0.000009694 336.21039999999977 AuxInfo=1/0/N:24,25,26,17,14,13,22,15,11,16,12,8,19,18,23,9,20,21,10,7,4,3,6,1,5,2/E:(2,3)/CRV:1.3,10.3,17.3,25.1/rA:58OOOOO1OCCCCCCCCCC3CCCC3CCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1s7s8;s2s8;s7s10;s7;s8;s12s13;s7;s12;s10;s3s15;s4s16;s5s18;s20;s19;s6s21s22;s16;s21;s21;s8;s9;s11;s11;s12;s13;s13;s14;s14;s15;s15;s17;s17;s17;s18;s1;s2;s19;s22;s22;s23;s24;s24;s3;s25;s25;s25;s26;s26;s26;s4;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000171174 EM64L-G09RevD.01 25-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 168 C1[X(C20H32O6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 336.21039999999977 0 1 AuxInfo=1/0/N:24,25,26,17,14,13,22,15,11,16,12,8,19,18,23,9,20,21,10,7,4,3,6,1,5,2/E:(2,3)/CRV:1.3,10.3,17.3,25.1/rA:58OOOOO1OCCCCCCCCCC3CCCC3CCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1s7s8;s2s8;s7s10;s7;s8;s12s13;s7;s12;s10;s3s15;s4s16;s5s18;s20;s19;s6s21s22;s16;s21;s21;s8;s9;s11;s11;s12;s13;s13;s14;s14;s15;s15;s17;s17;s17;s18;s1;s2;s19;s22;s22;s23;s24;s24;s3;s25;s25;s25;s26;s26;s26;s4;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18686.inp" -scrdir="/scratch/" chk=000171174-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 000171174 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 16 16 16 16 16 16 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 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 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 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 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| 0.000288 0.000094 0.057710 0.020873 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.972898e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2766.1602226122 324 752 324 100 100 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F C20H32O6 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 0 336.21039999999977 AuxInfo=1/0/N:24,25,26,17,14,13,22,15,11,16,12,8,19,18,23,9,20,21,10,7,4,3,6,1,5,2/E:(2,3)/CRV:1.3,10.3,17.3,25.1/rA:58OOOOO1OCCCCCCCCCC3CCCC3CCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1s7s8;s2s8;s7s10;s7;s8;s12s13;s7;s12;s10;s3s15;s4s16;s5s18;s20;s19;s6s21s22;s16;s21;s21;s8;s9;s11;s11;s12;s13;s13;s14;s14;s15;s15;s17;s17;s17;s18;s1;s2;s19;s22;s22;s23;s24;s24;s3;s25;s25;s25;s26;s26;s26;s4;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3760605 0.1459193 0.1258062 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= 24310 NPrTT= 121920 LenC2= 21561 LenP2D= 67086. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 9.92D-04 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 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= 308 308 309 310 310 MxSgAt= 58 MxSgA2= 58. 1 Closed 1 0 1 -1230.48749293681 -1230.68841196661 -0.200919029792 -1230.91160276526 -0.223190798652 -1227.35757773111 3.554025034150 -1230.52005591254 -3.162478181428 -1231.02011868090 -0.500062768363 -1231.04996707990 -0.029848398998 -1231.05051412761 -0.000547047713 -1231.05079287818 -0.000278750568 -1231.05080872464 -0.000015846465 -1231.05149886065 -0.000690136008 -1231.05150705420 -0.000008193552 -1231.05150226549 0.000004788715 -1231.05150828388 -0.000006018388 -1231.05150847979 -0.000000195908 -1231.05150848500 -0.000000005215 -1231.05150848551 -0.000000000512 -1231.05150848553 -0.000000000019 -1231.05150848570 -0.000000000171 -1231.05150849 19 1.225008657624e+03 -8.407553553726e+03 3.185333165004e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 338026 IEndB= 338026 NGot= 402653184 MDV= 402437099 LenX= 402437099 LenY= 402331682 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 58. Will process 59 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652276 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= 177 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 177 NMatS0= 177 NMatT0= 0 NMatD0= 177 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 177 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 174 vectors produced by pass 0 Test12= 2.24D-14 1.00D-09 XBig12= 2.77D+02 5.36D+00. AX will form 174 AO Fock derivatives at one time. 174 vectors produced by pass 1 Test12= 2.24D-14 1.00D-09 XBig12= 7.69D+01 1.32D+00. 174 vectors produced by pass 2 Test12= 2.24D-14 1.00D-09 XBig12= 1.20D-01 2.09D-02. 174 vectors produced by pass 3 Test12= 2.24D-14 1.00D-09 XBig12= 3.29D-05 4.65D-04. 89 vectors produced by pass 4 Test12= 2.24D-14 1.00D-09 XBig12= 2.48D-09 2.93D-06. 3 vectors produced by pass 5 Test12= 2.24D-14 1.00D-09 XBig12= 2.18D-13 3.54D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 788 with 177 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 225.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 266.236 -0.252 213.521 3.384 -5.257 195.950 366.918 -10.047 371.342 7.751 -20.166 407.683 (Enter /mnt/data/applications/G09/g09/l716.exe) PT18403.200S 2017-09-25T02:34:47.000+02:00 -18.79087 -18.76407 -18.76128 -18.76016 -18.75305 -18.72953 -9.98133 -9.98016 -9.95942 -9.95654 -9.95333 -9.94076 -9.92638 -9.92489 -9.92087 -9.91952 -9.91883 -9.91509 -9.91025 -9.90826 -9.90427 -9.90235 -9.89783 -9.89039 -9.88606 -9.86966 -0.95683 -0.95032 -0.92946 -0.92722 -0.92661 -0.89676 -0.79830 -0.74999 -0.73614 -0.71787 -0.70659 -0.68512 -0.66732 -0.66540 -0.62753 -0.61720 -0.61253 -0.60529 -0.57735 -0.56567 -0.54353 -0.52926 -0.51479 -0.50544 -0.49103 -0.47708 -0.46657 -0.46179 -0.44959 -0.44142 -0.43889 -0.43159 -0.42391 -0.41555 -0.41070 -0.39961 -0.39555 -0.39428 -0.38805 -0.38316 -0.37822 -0.37150 -0.36774 -0.36207 -0.36034 -0.35307 -0.34798 -0.34430 -0.34235 -0.33681 -0.32970 -0.32451 -0.32376 -0.31948 -0.31884 -0.31588 -0.31044 -0.30389 -0.29864 -0.29767 -0.28952 -0.28678 -0.28124 -0.27800 -0.27680 -0.26974 -0.26059 -0.24542 -0.23624 -0.22570 -0.22065 -0.21980 -0.19716 -0.18818 -0.06947 -0.04899 0.01383 0.03770 0.04283 0.04410 0.05795 0.06344 0.06814 0.08058 0.08882 0.09003 0.09214 0.09727 0.10152 0.10569 0.11036 0.11492 0.11815 0.12036 0.12208 0.12579 0.12921 0.13251 0.13971 0.14442 0.14807 0.15203 0.15267 0.15603 0.15909 0.16540 0.16956 0.17158 0.17465 0.17699 0.17959 0.18178 0.18650 0.18835 0.19188 0.19490 0.20096 0.20458 0.21347 0.21662 0.22447 0.22713 0.22959 0.23483 0.23824 0.24239 0.24553 0.24870 0.25129 0.25606 0.26731 0.27237 0.28007 0.28532 0.28949 0.29782 0.30289 0.30767 0.31362 0.31812 0.32677 0.33292 0.33837 0.34351 0.35242 0.35527 0.35769 0.36504 0.36872 0.37526 0.38051 0.38815 0.39781 0.40522 0.40583 0.41478 0.42521 0.42824 0.43578 0.43727 0.44251 0.44904 0.45748 0.46234 0.46616 0.47084 0.47423 0.48329 0.49546 0.50093 0.50202 0.50803 0.51924 0.53761 0.54136 0.55013 0.55369 0.55775 0.56822 0.58408 0.58693 0.58916 0.60043 0.60960 0.61417 0.62948 0.63383 0.64019 0.64467 0.65613 0.66647 0.67685 0.68810 0.70854 0.72850 0.73117 0.74657 0.75858 0.76511 0.80187 0.81656 0.82174 0.82855 0.83224 0.85605 0.86508 0.87307 0.87782 0.89013 0.89914 0.90416 0.92234 0.92848 0.93129 0.94376 0.95353 0.96073 0.97119 0.97994 0.99667 1.00225 1.01455 1.02543 1.02927 1.03491 1.04126 1.04877 1.06421 1.07684 1.08431 1.08599 1.09797 1.10049 1.11083 1.11480 1.12425 1.13797 1.14538 1.15065 1.16561 1.16952 1.17420 1.18430 1.19412 1.20133 1.22294 1.23389 1.24170 1.25296 1.26190 1.27242 1.27510 1.29037 1.30426 1.33004 1.33588 1.36464 1.37412 1.40833 1.43421 1.45924 1.47142 1.50660 1.51104 1.55649 1.60202 1.72188 1.76132 1.76658 1.79372 1.83678 1.84223 22.41150 22.47165 22.49764 22.56122 22.57659 22.60298 22.61922 22.62824 22.63376 22.63882 22.64947 22.66452 22.67560 22.68579 22.68965 22.69825 22.71151 22.72981 22.74292 22.75076 41.51763 41.52355 41.54780 41.56975 41.58051 41.59235 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 O O O O O O 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 -0.512996 -0.493325 -0.472272 -0.424588 -0.172160 -0.450650 0.445279 -0.244109 -0.200091 0.343452 -0.672425 -0.252797 -0.484996 -0.492761 -0.672768 0.452772 -0.812540 -0.110889 -0.280901 0.098259 0.203741 -0.513065 -0.118082 -0.770234 -0.747163 -0.749977 0.250532 0.280621 0.238446 0.271095 0.253255 0.215072 0.218990 0.205987 0.226126 0.232322 0.256020 0.234249 0.248743 0.209878 0.203406 0.370935 0.345713 0.277082 0.258257 0.204524 0.217831 0.235640 0.211989 0.383420 0.191787 0.261390 0.248721 0.227413 0.229162 0.228709 0.331379 0.336590 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 26 O O O O O O C C C C C C C C C C C C C C C C C C C C -0.142061 -0.147612 -0.088852 -0.093209 -0.172160 -0.114060 0.445279 0.006423 0.080530 0.343452 -0.162883 0.000457 -0.050934 -0.060648 -0.184425 0.452772 -0.119669 0.092517 -0.003818 0.098259 0.203741 -0.050284 0.099748 -0.322605 -0.045265 -0.064692 0.00000 2.52475071e+00 1.21383367e+00 -1.30292605e+00 2.66235500e+02 -2.52382956e-01 2.13520844e+02 3.38429553e+00 -5.25666715e+00 1.95949669e+02 -18.4268 -9.0810 -0.0008 -0.0005 0.0006 10.8169 44.2696 60.8519 81.0234 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 43.6104 60.8227 80.9183 93.5376 101.3010 106.4687 130.2999 138.6583 156.3028 178.6152 185.8347 191.8814 201.3965 205.7052 214.0089 229.3539 241.8630 251.2161 259.2409 263.9511 280.6891 289.8710 304.6713 312.5782 316.3270 325.9274 333.1782 339.4749 346.1630 359.7307 361.0360 373.7744 387.3415 403.3134 408.1610 414.4061 427.6906 438.7322 447.4100 487.2132 522.1165 536.7746 552.0484 564.0764 576.0469 632.0122 636.9852 650.3783 692.4201 711.6511 719.8465 729.5119 753.6006 763.7094 770.0389 798.2587 816.1429 824.2831 827.2728 843.2889 851.8152 878.6868 889.0438 898.2379 910.1873 918.2126 921.4369 922.5330 942.3525 950.4912 978.2977 980.6028 984.6452 998.3473 1003.0483 1008.5870 1018.4837 1026.2282 1038.2979 1053.5490 1065.9091 1073.1290 1086.1499 1095.2654 1104.6432 1115.6128 1129.4350 1142.5837 1161.2716 1162.4580 1172.7663 1183.6414 1196.2017 1201.5957 1209.7529 1217.9272 1231.3955 1241.5755 1245.9136 1250.4977 1269.3945 1274.7532 1281.0327 1290.6322 1297.7653 1309.1690 1317.2874 1321.2580 1328.5806 1334.3223 1342.4936 1353.2879 1359.9330 1363.1860 1371.6202 1376.6344 1387.8311 1388.8072 1389.6024 1395.8335 1427.3766 1436.2104 1451.2896 1455.8219 1460.0419 1463.6963 1465.2319 1469.0968 1471.4904 1475.5956 1483.7409 1484.5052 1488.5653 1492.3072 1613.7106 1644.5410 2965.7975 2966.1209 2968.8587 2975.9353 2982.7170 2988.6789 2994.5384 2998.0349 3002.4383 3004.0446 3007.9987 3015.2078 3031.0041 3050.4021 3054.6829 3057.6105 3066.1493 3066.6907 3067.0883 3072.5020 3073.1208 3092.2933 3093.1792 3096.0184 3102.4990 3103.6407 3170.3266 3195.2439 3266.0485 3536.2841 3550.6184 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