Gaussian 09 GINC-KIMIK2107 CBGUSER 000145675 EM64L-G09RevD.01 21-Jul-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 284.22349999999983 0 1 AuxInfo=1/0/N:22,19,14,17,16,13,20,11,10,18,8,12,21,15,23,5,6,4,9,3,7,2,1/CRV:13.3,14.3,15.3,22.1/rA:55OO1CCCCCCCCCCCCC3CCCCCC3CC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s1s3;s3;s6;s4;s6s8;s7s10;s5;s3;s9;s13s15;s7;s9;s9;s18;s15;s17;s2s20s21;s4;s5;s6;s8;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s16;s16;s17;s17;s18;s18;s19;s19;s19;s1;s20;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26079.inp" -scrdir="/scratch/" chk=000145675.chk nprocshared=8 mem=21GB #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 000145675 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 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 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 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 (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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 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 22 22 22 7 49 23 4 7 8 14 5 10 24 6 13 25 9 11 26 12 17 11 27 28 15 18 19 12 29 30 31 32 33 34 16 35 36 37 38 39 16 21 40 41 22 42 43 20 44 45 46 47 48 23 50 51 23 52 53 54 55 1.4343 0.9708 1.2293 1.5467 1.5581 1.5382 1.5528 1.5337 1.5266 1.1006 1.5605 1.5344 1.0952 1.5776 1.5529 1.1025 1.5491 1.5258 1.5398 1.0971 1.0965 1.5341 1.5567 1.5456 1.543 1.095 1.0959 1.0941 1.0957 1.0964 1.0961 1.5232 1.0962 1.0978 1.0945 1.0961 1.0929 1.5106 1.3436 1.0972 1.0969 1.5171 1.095 1.0966 1.5206 1.0992 1.0966 1.0944 1.095 1.0964 1.5053 1.0957 1.0944 1.4808 1.0849 1.0941 1.0944 1.0954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 4 4 4 7 7 8 3 3 3 5 5 10 4 4 4 6 6 13 5 5 5 9 9 11 1 1 1 3 3 12 3 3 3 11 11 27 6 6 6 15 15 18 4 4 4 12 12 29 6 6 6 8 8 31 7 7 7 10 10 33 5 5 5 16 16 35 3 3 3 37 37 38 9 9 16 13 13 13 15 15 40 7 7 7 22 22 42 9 9 9 20 20 44 9 9 9 46 46 47 18 18 18 23 23 50 15 15 23 17 17 17 53 53 54 2 2 20 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 49 7 8 14 8 14 14 5 10 24 10 24 24 6 13 25 13 25 25 9 11 26 11 26 26 3 12 17 12 17 17 11 27 28 27 28 28 15 18 19 18 19 19 12 29 30 29 30 30 8 31 32 31 32 32 10 33 34 33 34 34 16 35 36 35 36 36 37 38 39 38 39 39 16 21 21 15 40 41 40 41 41 22 42 43 42 43 43 20 44 45 44 45 45 46 47 48 47 48 48 23 50 51 50 51 51 23 52 52 53 54 55 54 55 55 20 21 21 109.9379 99.77 107.2748 113.4523 116.4996 110.3843 109.2635 113.1559 103.6253 109.2087 118.5891 105.4782 106.4261 108.9779 111.3948 109.201 109.999 109.8066 107.4397 112.8525 111.8674 105.7286 113.9243 106.279 105.3734 110.5549 106.7402 107.2113 103.3414 116.3488 112.2857 111.8696 110.5298 110.392 108.0914 109.4797 106.2973 109.4696 108.3153 111.9607 109.9942 108.2038 108.888 104.7323 111.7327 111.5047 111.0811 110.3126 107.5189 113.3576 110.4608 109.9043 109.1611 107.4649 106.2029 106.4014 111.8584 112.2536 108.4358 110.1321 107.7088 111.1991 110.1947 110.1688 108.6683 109.6684 106.8314 112.613 110.5811 112.9909 107.3338 106.5559 106.3875 116.6678 123.9989 119.3243 112.1118 109.5312 108.6141 108.9028 111.2973 106.2037 111.4485 111.5718 109.6272 108.3771 108.2127 107.463 113.6348 109.4264 110.7195 107.935 108.4239 106.4138 112.3052 111.6167 111.5211 107.4321 106.7887 106.8644 110.3496 109.1133 111.8862 108.4991 108.7835 108.1249 121.3978 121.8892 116.6262 112.0393 112.0949 109.6365 108.459 107.2124 107.1655 121.8535 119.8975 118.1351 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 49 49 49 7 7 7 8 8 8 14 14 14 4 4 4 8 8 8 14 14 14 4 4 4 7 7 7 14 14 14 4 4 4 7 7 7 8 8 8 3 3 3 10 10 10 24 24 24 3 3 3 5 5 5 24 24 24 4 4 4 13 13 13 25 25 25 4 4 4 6 6 6 25 25 25 5 5 5 11 11 11 26 26 26 5 5 5 9 9 9 26 26 26 1 1 1 3 3 3 17 17 17 1 1 1 3 3 3 12 12 12 3 3 3 27 27 27 28 28 28 6 6 18 18 19 19 6 6 6 15 15 15 19 19 19 6 6 6 15 15 15 18 18 18 4 4 4 29 29 29 30 30 30 5 5 5 35 35 35 36 36 36 9 9 9 21 21 21 9 9 16 16 7 7 7 42 42 42 43 43 43 9 9 9 44 44 44 45 45 45 18 18 50 50 51 51 15 15 52 52 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 21 21 21 21 7 7 7 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 13 13 13 13 13 13 13 13 13 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 17 17 17 17 17 17 17 17 17 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 21 21 21 21 22 22 22 22 22 22 22 22 22 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 23 3 12 17 5 10 24 5 10 24 5 10 24 1 12 17 1 12 17 1 12 17 11 27 28 11 27 28 11 27 28 37 38 39 37 38 39 37 38 39 6 13 25 6 13 25 6 13 25 12 29 30 12 29 30 12 29 30 9 11 26 9 11 26 9 11 26 16 35 36 16 35 36 16 35 36 15 18 19 15 18 19 15 18 19 8 31 32 8 31 32 8 31 32 10 33 34 10 33 34 10 33 34 22 42 43 22 42 43 22 42 43 6 31 32 6 31 32 6 31 32 16 21 16 21 16 21 20 44 45 20 44 45 20 44 45 46 47 48 46 47 48 46 47 48 7 33 34 7 33 34 7 33 34 15 40 41 15 40 41 15 40 41 13 40 41 13 40 41 23 52 23 52 53 54 55 53 54 55 53 54 55 23 50 51 23 50 51 23 50 51 2 21 2 21 2 21 2 20 2 20 -76.6657 35.0581 155.5718 176.1632 46.4315 -66.6833 -61.987 168.2813 55.1665 58.7782 -70.9536 175.9317 72.1724 -41.7234 -165.2544 -42.8231 -156.719 79.75 -168.1707 77.9335 -45.5976 57.0028 -63.5023 179.1819 167.7116 47.2065 -70.1093 -66.377 173.1178 55.802 63.3356 -176.5877 -57.4644 -47.6745 72.4022 -168.4746 -177.0273 -56.9506 62.1726 59.4918 -178.9634 -60.4549 -178.8489 -57.3041 61.2044 -59.8315 61.7133 -179.7782 -33.0874 -153.4312 86.2139 -159.4507 80.2055 -40.1494 82.0255 -38.3183 -158.6732 178.4616 -51.4978 62.6946 56.0718 -173.8876 -59.6952 -61.9668 68.0738 -177.7338 -178.8298 60.608 -57.0234 -57.8806 -178.4428 63.9257 61.611 -58.9512 -176.5826 -49.4027 -169.339 70.5852 -178.3899 61.6738 -58.402 66.0348 -53.9014 -173.9772 49.9648 -72.9048 170.233 179.4482 56.5786 -60.2835 -64.4465 172.6839 55.8218 -94.2484 147.5049 26.289 22.3762 -95.8706 142.9135 148.5446 30.2979 -90.918 -55.5868 -176.89 64.1899 -179.8922 58.8047 -60.1154 61.3387 -59.9644 -178.8846 -53.4089 70.1755 -175.0527 68.5066 -167.909 -53.1372 -176.1086 -52.5242 62.2477 47.3663 -133.7386 166.2684 -14.8366 -74.8967 103.9983 164.3489 43.6345 -73.3501 44.7416 -75.9728 167.0426 -73.6728 165.6129 48.6282 -52.4538 68.2675 -172.28 68.2714 -171.0073 -51.5548 -172.1946 -51.4733 67.9792 6.3698 126.8488 -115.525 127.1462 -112.3748 5.2514 -113.7299 6.749 124.3752 55.0425 -65.9655 178.4456 176.5005 55.4925 -60.0964 -67.0547 171.9374 56.3485 -51.1593 70.2105 -173.0413 129.8914 -108.7387 8.0094 -4.3573 179.1454 174.5102 -1.9872 -61.684 60.5245 179.4084 61.4616 -176.3299 -57.446 177.706 -60.0855 58.7984 -55.2001 -174.323 66.0716 66.3492 -52.7737 -172.3791 -178.7614 62.1157 -57.4896 -148.4547 35.4311 -28.9592 154.9266 88.4463 -87.668 177.4871 -6.3201 -5.8395 170.3533 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 330 330 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 55 55 55 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= 20503 NPrTT= 102054 LenC2= 18158 LenP2D= 57338. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 6.64D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 330 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00143 0.00211 0.00241 0.00351 0.00382 0.00446 0.00472 0.00511 0.00522 0.00627 0.00760 0.00977 0.01176 0.01200 0.01453 0.01658 0.01957 0.02139 0.02327 0.02703 0.02799 0.03245 0.03283 0.03433 0.03481 0.03557 0.03894 0.04030 0.04126 0.04268 0.04379 0.04616 0.04682 0.04707 0.04740 0.04848 0.04897 0.04974 0.05014 0.05047 0.05165 0.05242 0.05314 0.05326 0.05459 0.05470 0.05509 0.05514 0.05580 0.05673 0.05731 0.05746 0.05990 0.06040 0.06249 0.06690 0.06972 0.07014 0.07344 0.07515 0.07778 0.08018 0.08059 0.08164 0.08452 0.08497 0.08583 0.08728 0.08885 0.09420 0.09477 0.10005 0.10956 0.11471 0.11612 0.11938 0.12332 0.12532 0.13748 0.14078 0.14859 0.15574 0.15726 0.15796 0.15993 0.15999 0.16001 0.16005 0.16007 0.16042 0.16070 0.16104 0.16253 0.16719 0.18243 0.18896 0.19497 0.19846 0.21379 0.21874 0.22430 0.23279 0.24643 0.24945 0.25588 0.26086 0.26359 0.26939 0.27136 0.27410 0.27783 0.27908 0.28117 0.28635 0.28838 0.28962 0.29127 0.29150 0.29422 0.30030 0.30337 0.30877 0.31456 0.32708 0.33451 0.33590 0.33783 0.33939 0.33984 0.34015 0.34033 0.34064 0.34068 0.34075 0.34083 0.34104 0.34109 0.34131 0.34143 0.34153 0.34168 0.34180 0.34195 0.34235 0.34263 0.34276 0.34296 0.34301 0.34339 0.34351 0.34368 0.34405 0.34540 0.35319 0.35549 0.39420 0.53053 0.54807 0.87030 RFO step: Lambda=-1.24160531D-07. 1 2 0.00073697 0.00000032 0.00000022 0.00000012 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 2.81802 1.87167 2.39965 2.95131 2.99190 2.91977 2.93773 2.91623 2.93121 2.11271 2.95451 2.91823 2.09920 2.99904 2.94213 2.10882 2.96794 2.91118 2.93625 2.09212 2.09444 2.91014 2.95034 2.95303 2.96503 2.08687 2.09170 2.09174 2.08968 2.08828 2.08741 2.92426 2.09118 2.09764 2.08730 2.08773 2.08500 2.86764 2.59424 2.10014 2.08879 2.91791 2.08915 2.09368 2.91478 2.09611 2.08885 2.08671 2.08678 2.08742 2.88632 2.08705 2.09633 2.78987 2.07527 2.09023 2.08321 2.08932 1.90065 1.75285 1.89274 1.95453 2.02712 1.91126 1.92043 1.99071 1.81264 1.86051 2.08457 1.82719 1.87570 1.89482 1.94436 1.90163 1.92385 1.91300 1.88598 1.97948 1.95766 1.83989 1.97025 1.84069 1.86264 1.92313 1.91495 1.80895 1.79380 2.01837 2.00600 1.93908 1.90236 1.93393 1.92134 1.90527 1.86029 1.89964 1.89348 1.95029 1.91680 1.88635 1.91719 1.81908 1.96274 1.92431 1.95722 1.93510 1.86667 1.98148 1.91603 1.91086 1.90562 1.88983 1.85563 1.86866 1.92819 1.90993 1.93470 1.96175 1.86129 1.94585 1.92463 1.90536 1.90926 1.90924 1.86780 1.96383 1.92414 1.95135 1.87978 1.87249 1.86803 2.04397 2.14124 2.09733 1.96531 1.88692 1.93363 1.89589 1.91913 1.85920 1.98650 1.90285 1.88617 1.90965 1.90431 1.87081 1.99097 1.89157 1.91198 1.89360 1.90581 1.86572 1.95622 1.93424 1.93219 1.88264 1.87468 1.88093 1.94751 1.94661 1.93006 1.89767 1.87953 1.85904 2.16639 2.10019 2.01538 1.94752 1.92624 1.92964 1.88653 1.87779 1.89435 2.13214 2.12579 2.02422 -1.12198 0.84088 2.99149 3.10413 0.80652 -1.17162 -1.04526 2.94032 0.96217 1.07720 -1.22041 3.08463 1.32067 -0.71913 -2.91899 -0.71551 -2.75530 1.32802 -2.90348 1.33991 -0.85996 0.96488 -1.15528 3.08610 2.92152 0.80135 -1.24046 -1.17836 2.98465 0.94285 1.12467 -3.05975 -0.98400 -0.80387 1.29489 -2.91255 -3.05205 -0.95329 1.12246 1.00703 3.12867 -1.07544 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0.00019 0.00012 0.00067 0.00070 0.00048 0.00056 0.00058 0.00037 0.00055 0.00057 0.00036 0.00059 0.00076 0.00078 0.00090 0.00107 0.00109 0.00088 0.00105 0.00107 0.00000 -0.00015 0.00007 0.00001 -0.00013 0.00009 -0.00039 -0.00053 -0.00032 0.00010 0.00005 0.00018 0.00001 -0.00004 0.00009 0.00038 0.00033 0.00047 -0.00042 -0.00061 -0.00060 -0.00046 -0.00065 -0.00064 -0.00024 -0.00043 -0.00042 -0.00013 -0.00026 -0.00005 -0.00018 -0.00008 -0.00021 0.00032 0.00030 0.00030 0.00030 0.00028 0.00028 0.00050 0.00048 0.00048 0.00102 0.00099 0.00103 0.00094 0.00090 0.00094 0.00081 0.00077 0.00081 0.00003 0.00010 0.00000 0.00008 0.00015 0.00005 0.00012 0.00020 0.00009 0.00043 0.00047 0.00044 0.00034 0.00038 0.00035 0.00041 0.00045 0.00042 -0.00046 -0.00066 -0.00049 -0.00034 -0.00053 -0.00036 0.00014 0.00007 0.00001 -0.00006 0.00088 0.00064 0.00086 0.00088 0.00064 0.00086 0.00085 0.00061 0.00083 -0.00040 -0.00065 -0.00065 -0.00047 -0.00071 -0.00072 -0.00042 -0.00067 -0.00067 0.00037 0.00034 0.00066 0.00063 0.00065 0.00062 -0.00024 -0.00022 -0.00019 -0.00017 2.81785 1.87165 2.39977 2.95141 2.99217 2.91970 2.93767 2.91626 2.93109 2.11271 2.95453 2.91820 2.09919 2.99917 2.94210 2.10879 2.96796 2.91125 2.93621 2.09208 2.09441 2.91016 2.95032 2.95318 2.96480 2.08686 2.09168 2.09173 2.08965 2.08829 2.08741 2.92432 2.09113 2.09761 2.08726 2.08772 2.08501 2.86749 2.59431 2.10014 2.08873 2.91790 2.08916 2.09363 2.91470 2.09610 2.08882 2.08668 2.08673 2.08737 2.88619 2.08699 2.09638 2.78965 2.07526 2.09021 2.08318 2.08925 1.90080 1.75281 1.89274 1.95473 2.02704 1.91115 1.92047 1.99094 1.81260 1.86044 2.08469 1.82706 1.87555 1.89471 1.94440 1.90162 1.92399 1.91298 1.88594 1.97969 1.95746 1.83974 1.97047 1.84059 1.86261 1.92319 1.91503 1.80917 1.79363 2.01811 2.00607 1.93895 1.90229 1.93385 1.92154 1.90528 1.86037 1.89964 1.89358 1.95033 1.91673 1.88617 1.91729 1.81912 1.96269 1.92420 1.95737 1.93515 1.86660 1.98154 1.91591 1.91093 1.90553 1.88991 1.85564 1.86879 1.92814 1.90988 1.93478 1.96177 1.86115 1.94573 1.92464 1.90540 1.90924 1.90931 1.86783 1.96378 1.92421 1.95135 1.87977 1.87250 1.86801 2.04404 2.14116 2.09733 1.96522 1.88676 1.93368 1.89599 1.91916 1.85929 1.98655 1.90280 1.88614 1.90970 1.90438 1.87074 1.99086 1.89152 1.91205 1.89370 1.90580 1.86572 1.95602 1.93418 1.93220 1.88275 1.87478 1.88099 1.94740 1.94682 1.92993 1.89780 1.87945 1.85900 2.16640 2.10004 2.01553 1.94738 1.92624 1.92973 1.88642 1.87783 1.89448 2.13212 2.12580 2.02423 -1.12269 0.84004 2.99092 3.10452 0.80662 -1.17132 -1.04498 2.94030 0.96237 1.07765 -1.22026 3.08500 1.32067 -0.71915 -2.91882 -0.71545 -2.75527 1.32824 -2.90332 1.34005 -0.85963 0.96473 -1.15555 3.08581 2.92127 0.80099 -1.24083 -1.17879 2.98412 0.94230 1.12440 -3.06001 -0.98425 -0.80414 1.29463 -2.91279 -3.05216 -0.95339 1.12237 1.00689 3.12866 -1.07548 -3.11913 -0.99736 1.08169 -1.01999 1.10178 -3.10236 -0.57190 -2.69617 1.50568 -2.81353 1.34538 -0.73596 1.39514 -0.72913 -2.81047 3.11753 -0.90774 1.11247 0.98330 -3.04196 -1.02176 -1.09042 1.16750 -3.09548 -3.07941 1.07940 -0.96800 -0.97474 -3.09912 1.13666 1.11541 -1.00897 -3.05637 -0.88206 -2.96715 1.19963 -3.13336 1.06474 -1.05167 1.12250 -0.96259 -3.07900 0.90811 -1.22997 3.02237 -3.11238 1.03273 -0.99811 -1.09820 3.04691 1.01607 -1.66388 2.51077 0.46677 0.38175 -1.72679 2.51239 2.58918 0.48064 -1.56336 -1.03881 3.10717 1.07943 3.13779 1.00058 -1.02716 1.05098 -1.08622 -3.11397 -0.93780 1.20600 -3.06381 1.17118 -2.96821 -0.95484 -3.07550 -0.93170 1.08167 0.83439 -2.34602 2.90500 -0.27541 -1.28690 1.81588 2.86257 0.75125 -1.27849 0.78823 -1.32309 2.93035 -1.28398 2.88788 0.85814 -0.97694 1.12732 -3.06969 1.11269 -3.06623 -0.98006 -3.07956 -0.97530 1.11088 0.11054 2.21486 -1.98728 2.23832 -1.94054 0.14050 -1.95958 0.14475 2.22580 0.91687 -1.17771 3.07429 3.05015 0.95557 -1.07562 -1.19225 2.99636 0.96517 -0.87456 1.21468 -3.04002 2.30482 -1.88913 0.13936 -0.08679 3.11040 3.01484 -0.07115 -1.08901 1.00868 3.10496 1.04439 -3.14110 -1.04481 3.08611 -1.09938 0.99691 -0.95235 -3.07881 1.13904 1.15775 -0.96870 -3.03404 -3.09788 1.05885 -1.00648 -2.62056 0.56903 -0.46604 2.72355 1.54170 -1.55190 3.12461 -0.06478 -0.07014 3.02365 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000059 0.000012 0.004203 0.000737 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.466106e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 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 22 22 22 7 49 23 4 7 8 14 5 10 24 6 13 25 9 11 26 12 17 11 27 28 15 18 19 12 29 30 31 32 33 34 16 35 36 37 38 39 16 21 40 41 22 42 43 20 44 45 46 47 48 23 50 51 23 52 53 54 55 1.4912 0.9904 1.2698 1.5618 1.5832 1.5451 1.5546 1.5432 1.5511 1.118 1.5635 1.5443 1.1108 1.587 1.5569 1.1159 1.5706 1.5405 1.5538 1.1071 1.1083 1.54 1.5613 1.5627 1.569 1.1043 1.1069 1.1069 1.1058 1.1051 1.1046 1.5475 1.1066 1.11 1.1046 1.1048 1.1033 1.5175 1.3728 1.1113 1.1053 1.5441 1.1055 1.1079 1.5424 1.1092 1.1054 1.1042 1.1043 1.1046 1.5274 1.1044 1.1093 1.4763 1.0982 1.1061 1.1024 1.1056 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 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 7 4 4 4 7 7 8 3 3 3 5 5 10 4 4 4 6 6 13 5 5 5 9 9 11 1 1 1 3 3 12 3 3 3 11 11 27 6 6 6 15 15 18 4 4 4 12 12 29 6 6 6 8 8 31 7 7 7 10 10 33 5 5 5 16 16 35 3 3 3 37 37 38 9 9 16 13 13 13 15 15 40 7 7 7 22 22 42 9 9 9 20 20 44 9 9 9 46 46 47 18 18 18 23 23 50 15 15 23 17 17 17 53 53 54 2 2 20 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 49 7 8 14 8 14 14 5 10 24 10 24 24 6 13 25 13 25 25 9 11 26 11 26 26 3 12 17 12 17 17 11 27 28 27 28 28 15 18 19 18 19 19 12 29 30 29 30 30 8 31 32 31 32 32 10 33 34 33 34 34 16 35 36 35 36 36 37 38 39 38 39 39 16 21 21 15 40 41 40 41 41 22 42 43 42 43 43 20 44 45 44 45 45 46 47 48 47 48 48 23 50 51 50 51 51 23 52 52 53 54 55 54 55 55 20 21 21 108.8993 100.4306 108.4458 111.9863 116.1455 109.5069 110.0328 114.0595 103.8565 106.5994 119.4371 104.69 107.4697 108.5649 111.4037 108.9555 110.2282 109.6071 108.0589 113.4157 112.1656 105.4178 112.8871 105.4638 106.7217 110.187 109.7185 103.6453 102.7773 115.6438 114.9351 111.1013 108.9972 110.8059 110.0849 109.1638 106.5866 108.8414 108.4883 111.7434 109.8244 108.0796 109.847 104.2257 112.4566 110.2548 112.1407 110.8732 106.9524 113.5306 109.7805 109.4844 109.1841 108.2795 106.3199 107.0665 110.4769 109.4308 110.8502 112.4 106.6438 111.4887 110.2732 109.1694 109.3928 109.3911 107.0168 112.519 110.2451 111.804 107.7033 107.286 107.0303 117.1111 122.6838 120.168 112.604 108.1127 110.7887 108.6264 109.9581 106.5246 113.818 109.0251 108.0697 109.4151 109.1091 107.1896 114.0744 108.3789 109.5483 108.4955 109.1946 106.8981 112.0833 110.8237 110.7062 107.8672 107.4112 107.7696 111.584 111.5324 110.5844 108.7284 107.689 106.515 124.1249 120.332 115.4729 111.5849 110.3657 110.56 108.0903 107.5897 108.5382 122.1629 121.7987 115.9793 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 49 49 49 7 7 7 8 8 8 14 14 14 4 4 4 8 8 8 14 14 14 4 4 4 7 7 7 14 14 14 4 4 4 7 7 7 8 8 8 3 3 3 10 10 10 24 24 24 3 3 3 5 5 5 24 24 24 4 4 4 13 13 13 25 25 25 4 4 4 6 6 6 25 25 25 5 5 5 11 11 11 26 26 26 5 5 5 9 9 9 26 26 26 1 1 1 3 3 3 17 17 17 1 1 1 3 3 3 12 12 12 3 3 3 27 27 27 28 28 28 6 6 18 18 19 19 6 6 6 15 15 15 19 19 19 6 6 6 15 15 15 18 18 18 4 4 4 29 29 29 30 30 30 5 5 5 35 35 35 36 36 36 9 9 9 21 21 21 9 9 16 16 7 7 7 42 42 42 43 43 43 9 9 9 44 44 44 45 45 45 18 18 50 50 51 51 15 15 52 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 21 21 21 7 7 7 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 13 13 13 13 13 13 13 13 13 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 17 17 17 17 17 17 17 17 17 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 21 21 21 21 22 22 22 22 22 22 22 22 22 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 3 12 17 5 10 24 5 10 24 5 10 24 1 12 17 1 12 17 1 12 17 11 27 28 11 27 28 11 27 28 37 38 39 37 38 39 37 38 39 6 13 25 6 13 25 6 13 25 12 29 30 12 29 30 12 29 30 9 11 26 9 11 26 9 11 26 16 35 36 16 35 36 16 35 36 15 18 19 15 18 19 15 18 19 8 31 32 8 31 32 8 31 32 10 33 34 10 33 34 10 33 34 22 42 43 22 42 43 22 42 43 6 31 32 6 31 32 6 31 32 16 21 16 21 16 21 20 44 45 20 44 45 20 44 45 46 47 48 46 47 48 46 47 48 7 33 34 7 33 34 7 33 34 15 40 41 15 40 41 15 40 41 13 40 41 13 40 41 23 52 23 52 53 54 55 53 54 55 53 54 55 23 50 51 23 50 51 23 50 51 2 21 2 21 2 21 2 20 2 -64.2845 48.179 171.4 177.8538 46.2104 -67.1291 -59.8888 168.4678 55.1283 61.7189 -69.9245 176.736 75.6686 -41.2028 -167.246 -40.9956 -157.867 76.0898 -166.3574 76.7712 -49.2721 55.2837 -66.1929 176.8203 167.3905 45.9139 -71.0729 -67.5153 171.0081 54.0213 64.4389 -175.3108 -56.3793 -46.0584 74.1919 -166.8766 -174.8698 -54.6195 64.312 57.6985 179.2594 -61.6183 -178.7206 -57.1596 61.9627 -58.436 63.125 -177.7527 -32.762 -154.4633 86.2735 -161.1772 77.1215 -42.1417 79.9501 -41.7513 -161.0144 178.6491 -52.0 63.7618 56.3707 -174.2784 -58.5166 -62.4435 66.9074 -177.3307 -176.441 61.8346 -55.4688 -55.8519 -177.5763 65.1203 63.9038 -57.8205 -175.124 -50.5769 -170.0449 68.7059 -179.5604 60.9715 -60.2777 64.283 -55.1851 -176.4343 51.9971 -70.5155 173.1249 -178.3777 59.1097 -57.2499 -62.9725 174.515 58.1553 -95.3329 143.865 26.7399 21.8718 -98.9303 143.9446 148.3713 27.5692 -89.5558 -59.5249 178.0252 61.8364 179.7814 57.3315 -58.8573 60.1948 -62.2551 -178.4439 -53.708 69.1335 -175.5093 67.13 -170.0285 -54.6712 -176.1998 -53.3583 61.999 47.8145 -134.402 166.447 -15.7696 -73.7295 104.054 163.995 43.0262 -73.2692 45.145 -75.8238 167.8809 -73.5955 165.4357 49.1404 -56.0334 64.534 -175.9392 63.6987 -175.7339 -56.207 -176.492 -55.9246 63.6022 6.3314 126.8962 -113.8626 128.2416 -111.1936 8.0476 -112.2826 8.2822 127.5234 52.5084 -67.5044 176.1187 174.7413 54.7285 -61.6484 -68.3343 171.6529 55.276 -50.0821 69.6337 -174.1524 132.0757 -108.2085 8.0054 -4.9806 178.2087 172.7373 -4.0734 -62.4461 57.7566 177.852 59.7891 -180.0082 -59.9128 176.7728 -63.0245 57.071 -54.543 -176.3657 65.2998 66.3609 -55.4617 -173.7962 -177.4716 60.7058 -57.6287 -150.1681 32.5831 -26.7396 156.0116 88.296 -88.9528 179.0412 -3.6991 -4.0078 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284.22349999999983 AuxInfo=1/0/N:22,19,14,17,16,13,20,11,10,18,8,12,21,15,23,5,6,4,9,3,7,2,1/CRV:13.3,14.3,15.3,22.1/rA:55OO1CCCCCCCCCCCCC3CCCCCC3CC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s1s3;s3;s6;s4;s6s8;s7s10;s5;s3;s9;s13s15;s7;s9;s9;s18;s15;s17;s2s20s21;s4;s5;s6;s8;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s16;s16;s17;s17;s18;s18;s19;s19;s19;s1;s20;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6933186 0.1306673 0.1232938 -9.92235 -9.90429 -9.90244 -9.90013 -9.89920 -9.89566 -9.89551 -9.89434 -9.89323 -9.89216 -9.89043 -9.88955 -9.88855 -9.88814 -9.88315 -9.88219 -9.88204 -9.86718 -0.95109 -0.94335 -0.79975 -0.77940 -0.73607 -0.72768 -0.70441 -0.69840 -0.68294 -0.66288 -0.64850 -0.62325 -0.60760 -0.60582 -0.57528 -0.55919 -0.54914 -0.53786 -0.51551 -0.50719 -0.49597 -0.48457 -0.45280 -0.45023 -0.43758 -0.42489 -0.42135 -0.41753 -0.40886 -0.40476 -0.39534 -0.38817 -0.38141 -0.37747 -0.37214 -0.36851 -0.36503 -0.35663 -0.35088 -0.34890 -0.34381 -0.33985 -0.33390 -0.32929 -0.32757 -0.32202 -0.31881 -0.31148 -0.30878 -0.30306 -0.29571 -0.29495 -0.29409 -0.28638 -0.28415 -0.27881 -0.27426 -0.26824 -0.25977 -0.24903 -0.24262 -0.22769 -0.21063 -0.18176 -0.07380 0.02374 0.03390 0.06318 0.07369 0.07649 0.08330 0.08901 0.09360 0.09661 0.10256 0.10717 0.11292 0.11647 0.11776 0.12283 0.12476 0.12653 0.12934 0.13691 0.13905 0.14105 0.14284 0.14631 0.15393 0.15574 0.16116 0.16516 0.16666 0.17204 0.17396 0.17848 0.18238 0.18459 0.18815 0.19142 0.19306 0.19518 0.20166 0.20583 0.21184 0.21374 0.22014 0.22316 0.22691 0.23153 0.23542 0.23847 0.24235 0.24702 0.24837 0.25334 0.25435 0.26627 0.26944 0.27400 0.27978 0.28461 0.29317 0.30009 0.30641 0.30963 0.31160 0.31919 0.32944 0.33366 0.33896 0.34374 0.34874 0.35132 0.35751 0.36151 0.37586 0.37629 0.37950 0.39631 0.39983 0.40305 0.41189 0.41742 0.42238 0.43017 0.43603 0.43991 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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 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 1 -3.9164 1.0102 2.8537 4.9500 -183.6814 -134.7886 -142.0118 -6.3102 6.8583 -3.0455 -30.1875 18.7053 11.4821 -6.3102 6.8583 -3.0455 -204.1318 6.6769 -15.0041 28.7907 5.2226 96.2923 8.3310 9.5309 -6.5725 12.2235 -11802.9292 -1516.3284 -850.0760 -58.4031 336.3709 30.0709 5.0797 -6.6237 0.2500 -1789.7335 -1880.3645 -393.5797 -40.4696 -17.3730 -34.2835 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284.22349999999983 AuxInfo=1/0/N:22,19,14,17,16,13,20,11,10,18,8,12,21,15,23,5,6,4,9,3,7,2,1/CRV:13.3,14.3,15.3,22.1/rA:55OO1CCCCCCCCCCCCC3CCCCCC3CC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s1s3;s3;s6;s4;s6s8;s7s10;s5;s3;s9;s13s15;s7;s9;s9;s18;s15;s17;s2s20s21;s4;s5;s6;s8;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s16;s16;s17;s17;s18;s18;s19;s19;s19;s1;s20;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6721586 0.1279162 0.1207829 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= 278 278 278 278 279 MxSgAt= 55 MxSgA2= 55. 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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= 20503 NPrTT= 102054 LenC2= 18095 LenP2D= 57006. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 7.28D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 278 278 279 280 281 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -967.981911624835 -968.192405395990 -0.210493771155 -968.451875054476 -0.259469658486 -965.495716274530 2.956158779945 -968.223437651304 -2.727721376773 -968.539420166040 -0.315982514736 -968.553774544332 -0.014354378292 -968.554544063286 -0.000769518954 -968.554792168301 -0.000248105015 -968.554796028706 -0.000003860405 -968.554651288981 0.000144739726 -968.554652803275 -0.000001514295 -968.554652642586 0.000000160690 -968.554652915974 -0.000000273389 -968.554652929990 -0.000000014015 -968.554652931689 -0.000000001699 -968.554652931983 -0.000000000294 -968.554652932003 -0.000000000020 -968.554652932086 -0.000000000083 -968.554652932 19 9.647077829515e+02 -6.510020314447e+03 2.448094798526e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=953401419. IVT= 282084 IEndB= 282084 NGot= 2818572288 MDV= 1878006910 LenX= 1878006910 LenY= 1877920033 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 43365 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.54084638e+00 3.97451971e-01 1.12273855e+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 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 -0.006425988 -0.024558260 -0.023508674 0.053657604 0.003774154 -0.027298227 0.007686374 -0.006136320 0.000241066 0.007949822 0.001691114 0.012199068 0.001915564 -0.000480704 -0.009515543 -0.003626156 0.000976561 0.005536786 -0.007307295 0.008062653 0.019504018 -0.001758556 -0.000601661 -0.001421527 0.000541719 -0.006568652 -0.004935174 0.002739246 0.010259692 0.000297044 0.002074038 0.002613953 0.001773084 0.000410464 0.008926915 0.010715986 -0.006128034 -0.001224148 0.004253999 -0.000761137 0.002490262 -0.003934567 -0.023673794 0.006645236 0.008377538 0.003978862 0.000763553 -0.002632758 0.001144387 -0.004192480 -0.006318970 -0.005399058 0.000863305 0.003311092 -0.000135235 0.000681718 0.004564590 -0.004386567 -0.002872093 -0.005615523 0.014150742 -0.017034792 -0.004933839 -0.012755572 -0.003214964 -0.002817849 -0.029488748 0.010297805 0.018105150 0.001389250 -0.005752158 -0.008462002 -0.001152781 -0.000493985 0.009407087 0.001779659 0.002447557 -0.007746808 -0.003646748 0.002401726 -0.006558409 -0.002749224 -0.007100304 0.002384070 0.002577127 0.006566729 -0.001431336 0.003049380 0.002365091 0.005974675 0.001122983 -0.000821685 0.008252689 0.004633339 -0.004730619 -0.002667523 -0.006494504 -0.000397079 0.002208853 -0.006709749 -0.001760427 -0.003907023 -0.004637544 0.005426084 0.001643711 -0.000045734 -0.000678131 -0.007553622 -0.004219340 0.005586646 0.002029338 -0.003180058 -0.005000335 -0.000239712 0.007058321 -0.000015002 0.001392566 -0.002060296 0.000408558 0.008638840 0.006804676 0.002729186 -0.001400844 0.003690162 0.001548156 0.006225602 0.003142175 -0.007476210 -0.000104725 -0.002926113 0.001499196 -0.005846101 -0.004718051 -0.003904050 0.003029338 -0.004020831 0.004633872 0.003184002 -0.002730798 -0.005675711 0.000138234 0.005648809 0.001050740 0.000610090 0.007242339 0.010601627 -0.007289158 0.006388818 -0.003722538 -0.000722920 0.002586519 -0.001441325 0.007503865 0.003629601 0.006152019 -0.002624293 -0.001585093 0.007049168 0.000561385 0.002578656 0.000452458 -0.004861173 -0.006847632 -0.003112103 0.002284533 0.053657604 0.008210405 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -968.570837110987 -968.570858565853 -0.000021454866 -968.570858175612 0.000000390241 -968.570858631917 -0.000000456305 -968.570858674477 -0.000000042560 -968.570858677402 -0.000000002924 -968.570858677755 -0.000000000353 -968.570858677786 -0.000000000031 -968.570858678 8 9.634251119598e+02 -6.463539675760e+03 2.425562429613e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=953401419. IVT= 282084 IEndB= 282084 NGot= 2818572288 MDV= 1878006910 LenX= 1878006910 LenY= 1877920033 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 43365 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 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 -18.752186 -18.737724 -9.973557 -9.952289 -9.931447 -9.929985 -9.910467 -9.909509 -9.909208 -9.907519 -9.905140 -9.903122 -9.901810 -9.901260 -9.899030 -9.898446 -9.896435 -9.895296 -9.894960 -9.889243 -9.888249 -9.887554 -9.873478 -0.929382 -0.921425 -0.797035 -0.775060 -0.732418 -0.724522 -0.699165 -0.694338 -0.678701 -0.660836 -0.646323 -0.622289 -0.607965 -0.603951 -0.576268 -0.558975 -0.549459 -0.538275 -0.516247 -0.499496 -0.495103 -0.480006 -0.449972 -0.446962 -0.433980 -0.422083 -0.418841 -0.415227 -0.406015 -0.401252 -0.393199 -0.386894 -0.379097 -0.371195 -0.367698 -0.366903 -0.361054 -0.355772 -0.351809 -0.349584 -0.344724 -0.339897 -0.333643 -0.329536 -0.327915 -0.321949 -0.320182 -0.312788 -0.310074 -0.305117 -0.296207 -0.294535 -0.293763 -0.285343 -0.283478 -0.279365 -0.274940 -0.269732 -0.265441 -0.253375 -0.246659 -0.226659 -0.211131 -0.184973 -0.084589 0.018221 0.030259 0.058858 0.067679 0.071349 0.077345 0.083183 0.089672 0.091967 0.098463 0.101156 0.108183 0.111575 0.112942 0.116071 0.118744 0.122193 0.123552 0.131788 0.133354 0.136507 0.137069 0.140677 0.147020 0.148585 0.154848 0.158825 0.161307 0.163944 0.167172 0.170982 0.176813 0.180219 0.182193 0.184206 0.186563 0.190567 0.194984 0.200428 0.204894 0.208407 0.214156 0.214284 0.219374 0.223018 0.227112 0.229237 0.234857 0.238504 0.239798 0.242772 0.247926 0.260505 0.261942 0.267790 0.273233 0.278138 0.288215 0.295201 0.299185 0.304151 0.307234 0.310630 0.319149 0.325125 0.331565 0.337765 0.343826 0.346262 0.348517 0.352331 0.367304 0.368839 0.373018 0.380061 0.387852 0.392598 0.401492 0.408726 0.412592 0.418786 0.424251 0.425238 0.433684 0.436666 0.446969 0.451963 0.456432 0.466695 0.475168 0.479316 0.481745 0.492461 0.506829 0.511064 0.515574 0.522437 0.531156 0.532643 0.537950 0.556415 0.558726 0.568077 0.576312 0.582456 0.588739 0.592823 0.610445 0.625728 0.633220 0.641329 0.652440 0.663958 0.670379 0.698836 0.709969 0.717627 0.753381 0.768511 0.787202 0.812862 0.826478 0.827619 0.847901 0.864195 0.875396 0.883328 0.894919 0.899224 0.915327 0.930212 0.935454 0.943664 0.949918 0.956201 0.976543 0.983450 0.987576 0.993325 1.007488 1.016929 1.026925 1.039058 1.046865 1.063125 1.069627 1.087088 1.098118 1.100934 1.114601 1.124228 1.134188 1.145733 1.147550 1.149475 1.158828 1.162453 1.180689 1.181097 1.196407 1.210837 1.215767 1.231154 1.237918 1.245295 1.262123 1.270743 1.281128 1.315927 1.321694 1.335441 1.351022 1.372817 1.399529 1.413105 1.441914 1.470333 1.484996 1.539289 1.635339 1.644402 1.711413 1.824113 22.381268 22.471361 22.533723 22.594392 22.595755 22.598418 22.609829 22.623324 22.633363 22.645704 22.655263 22.675016 22.681927 22.688918 22.697022 22.706175 22.722620 22.744643 22.758382 22.772065 22.790903 41.569709 41.583561 29.117411 29.117302 15.956573 15.960405 15.954932 15.958332 15.957936 15.957751 15.955923 15.956748 15.956187 15.956871 15.956857 15.952760 15.955238 15.957315 15.955736 15.956668 15.956742 15.956655 15.956564 15.955682 15.957151 2.620849 2.461704 1.320122 1.407191 1.408400 1.385992 1.395601 1.453273 1.455727 1.468649 1.458322 1.372686 1.525754 1.426952 1.402783 1.355309 1.311899 1.471069 1.416077 1.318864 1.374419 1.398806 1.127422 1.129232 0.984589 1.113924 1.105102 1.122207 1.048945 1.173146 1.039317 1.202216 1.225405 1.173892 1.170885 1.135918 1.179739 1.410689 1.314818 1.209222 1.192372 1.191598 1.474451 1.231102 1.313452 1.231046 1.252651 1.371644 1.409745 1.301674 1.321653 1.287015 1.227456 1.332284 1.362685 1.382417 1.307264 1.380231 1.611027 1.629235 1.525128 1.491694 2.156726 2.327151 1.813369 1.641225 1.333299 1.172831 1.172541 1.164803 1.185629 1.188160 1.204390 1.133394 1.111786 1.237520 1.178126 1.236865 1.114258 1.158268 1.117319 1.183197 1.219243 1.287947 1.100555 1.187867 1.185578 1.236070 1.441326 1.329707 1.293103 1.170239 1.295875 1.290024 1.420524 1.166159 1.182436 1.219718 1.232643 1.161416 1.271085 1.162613 1.278194 1.325417 1.427127 1.338619 1.340960 1.445674 1.425891 1.420070 1.470281 1.518396 1.425881 1.468614 1.548306 1.519143 1.318811 1.602964 1.658752 1.397178 1.689149 1.479425 1.531058 1.518014 1.704814 1.525275 1.457540 1.572752 1.756385 1.816717 1.956422 1.521700 1.866729 1.920205 1.794984 2.089274 2.036915 2.276335 1.814906 2.266569 2.096256 1.954906 2.084478 2.319778 2.133436 2.232331 2.063610 2.204913 2.250249 1.859755 2.437417 2.420370 2.275334 1.885316 1.801206 1.874534 2.100738 2.151882 2.194860 2.142352 2.211020 2.080608 2.452447 2.191329 2.048665 2.443107 2.216049 2.160376 2.127404 2.179728 2.085079 1.901552 2.070038 1.986798 2.059531 1.973525 2.057174 2.188366 2.051073 2.167929 2.175606 2.203696 2.133297 2.187991 2.526630 2.324035 2.336877 2.550396 2.480292 2.472269 2.839268 2.567620 2.749847 2.802193 2.951829 2.956676 2.937407 3.090502 2.978547 2.878470 2.923930 2.873091 2.980466 2.970753 3.011259 2.936025 3.011657 2.863434 2.893880 2.854802 2.816909 2.705272 2.809744 2.740126 2.884997 2.715237 2.677037 2.711739 2.653987 2.764734 2.742351 2.762286 2.825199 2.740916 2.826662 2.899411 2.814063 2.686559 2.750187 2.799719 2.776985 2.788274 2.747560 2.817702 2.832728 2.811060 2.996396 2.957565 2.914635 2.861497 2.862448 3.247046 3.081063 3.193224 3.468019 3.333567 5.074990 5.132713 57.417281 57.419330 57.408606 57.412113 57.409592 57.409180 57.406326 57.403337 57.392728 57.402595 57.402257 57.380539 57.394113 57.394204 57.394384 57.374842 57.396761 57.395490 57.397075 57.395100 57.406085 105.842947 105.844135 9.634251119597D+02 PT8082.800S 2017-07-21T14:46:21.000+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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S 1.13224 0.85949 0.93639 0.91968 1.28422 1.18111 1.01022 0.48320 0.38624 0.26507 1.13247 0.85921 0.97349 0.84735 1.06759 1.34785 0.97873 0.23924 0.44378 0.32040 1.17434 0.81379 0.71718 0.54520 0.86330 0.87215 0.85190 -0.08697 -0.03996 -0.15076 1.17428 0.81385 0.71660 0.59399 0.87927 0.86443 0.89419 0.06134 0.05551 0.15609 1.17427 0.81388 0.71763 0.60956 0.87098 0.86310 0.90344 0.04923 0.03546 0.13123 1.17435 0.81392 0.71796 0.61958 0.84584 0.86450 0.89807 -0.01176 0.04940 0.14020 1.17444 0.81376 0.73740 0.52833 0.91258 0.89367 0.71409 -0.05216 -0.02270 -0.08064 1.17424 0.81407 0.71913 0.65956 0.86207 0.89336 0.92350 0.11568 0.15140 0.24050 1.17433 0.81373 0.71492 0.62522 0.86836 0.85789 0.85853 0.01264 -0.08053 -0.09274 1.17422 0.81413 0.71868 0.62765 0.85962 0.90369 0.92298 0.09021 0.17880 0.29621 1.17423 0.81408 0.71843 0.65895 0.87136 0.88753 0.92106 0.09759 0.17933 0.21936 1.17425 0.81409 0.71953 0.64063 0.88483 0.86715 0.92879 0.15494 0.11189 0.34222 1.17424 0.81411 0.72201 0.64217 0.87060 0.90182 0.91094 0.06294 0.17874 0.22069 1.17419 0.81422 0.72018 0.74376 0.92974 0.92510 0.87515 0.26701 0.26688 0.16680 1.17448 0.81374 0.76069 0.38098 0.91095 0.90188 0.73542 -0.11432 -0.23479 0.11195 1.17419 0.81409 0.72011 0.68945 0.89336 0.89313 0.91912 0.15740 0.15864 0.23815 1.17421 0.81413 0.72511 0.63518 0.86849 0.91452 0.91496 0.08044 0.20263 0.18314 1.17425 0.81413 0.72094 0.64757 0.86709 0.89857 0.91325 0.05992 0.19507 0.22620 1.17420 0.81418 0.72219 0.72714 0.93125 0.92915 0.86672 0.26212 0.25561 0.15172 1.17418 0.81409 0.72441 0.64156 0.88884 0.89466 0.93228 0.10160 0.15435 0.24740 1.17434 0.81388 0.74588 0.62369 0.91192 0.92232 0.80979 0.15710 0.23196 0.23826 1.17419 0.81430 0.72371 0.68787 0.88321 0.91887 0.92842 0.16443 0.21994 0.22843 1.17458 0.81385 0.79435 0.33556 0.83983 0.93368 0.71573 0.05868 0.03337 0.13214 0.52363 0.25105 0.52474 0.23225 0.51952 0.26865 0.51595 0.24855 0.51992 0.26766 0.52194 0.25209 0.52103 0.23153 0.52321 0.25134 0.52165 0.25192 0.51937 0.24384 0.51751 0.24585 0.52114 0.24571 0.51862 0.25791 0.51789 0.24807 0.51555 0.25006 0.51873 0.24763 0.51595 0.25541 0.51810 0.24445 0.52055 0.25596 0.51835 0.26022 0.51803 0.25818 0.51978 0.25606 0.51707 0.25814 0.51565 0.25140 0.51514 0.24685 0.49872 0.16275 0.51270 0.24180 0.51418 0.24097 0.51646 0.21342 0.51861 0.25660 0.51204 0.23309 0.51628 0.27136 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 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 -0.457844 -0.210102 0.439823 -0.209550 -0.168778 -0.112058 0.381236 -0.553508 0.247650 -0.586199 -0.541935 -0.638323 -0.498272 -0.883024 0.559027 -0.657631 -0.512822 -0.516988 -0.834276 -0.573371 -0.629136 -0.743368 0.168231 0.225316 0.243012 0.211834 0.235496 0.212416 0.225968 0.247440 0.225451 0.226431 0.236788 0.236631 0.233152 0.223470 0.234048 0.234386 0.233639 0.228637 0.237457 0.223491 0.221430 0.223790 0.224157 0.224787 0.232957 0.238015 0.338531 0.245493 0.244848 0.270125 0.224786 0.254868 0.212368 0.00000 -9.92999 -9.91047 -9.90951 -9.90921 -9.90752 -9.90514 -9.90312 -9.90181 -9.90126 -9.89903 -9.89845 -9.89644 -9.89530 -9.89496 -9.88924 -9.88825 -9.88755 -9.87348 -0.92938 -0.92142 -0.79703 -0.77506 -0.73242 -0.72452 -0.69917 -0.69434 -0.67870 -0.66084 -0.64632 -0.62229 -0.60796 -0.60395 -0.57627 -0.55897 -0.54946 -0.53827 -0.51625 -0.49950 -0.49510 -0.48001 -0.44997 -0.44696 -0.43398 -0.42208 -0.41884 -0.41523 -0.40602 -0.40125 -0.39320 -0.38689 -0.37910 -0.37119 -0.36770 -0.36690 -0.36105 -0.35577 -0.35181 -0.34958 -0.34472 -0.33990 -0.33364 -0.32954 -0.32791 -0.32195 -0.32018 -0.31279 -0.31007 -0.30512 -0.29621 -0.29454 -0.29376 -0.28534 -0.28348 -0.27936 -0.27494 -0.26973 -0.26544 -0.25338 -0.24666 -0.22666 -0.21113 -0.18497 -0.08459 0.01822 0.03026 0.05886 0.06768 0.07135 0.07734 0.08318 0.08967 0.09197 0.09846 0.10116 0.10818 0.11158 0.11294 0.11607 0.11874 0.12219 0.12355 0.13179 0.13335 0.13651 0.13707 0.14068 0.14702 0.14858 0.15485 0.15882 0.16131 0.16394 0.16717 0.17098 0.17681 0.18022 0.18219 0.18421 0.18656 0.19057 0.19498 0.20043 0.20489 0.20841 0.21416 0.21428 0.21937 0.22302 0.22711 0.22924 0.23486 0.23850 0.23980 0.24277 0.24793 0.26050 0.26194 0.26779 0.27323 0.27814 0.28822 0.29520 0.29918 0.30415 0.30723 0.31063 0.31915 0.32512 0.33157 0.33776 0.34383 0.34626 0.34852 0.35233 0.36730 0.36884 0.37302 0.38006 0.38785 0.39260 0.40149 0.40873 0.41259 0.41879 0.42425 0.42524 0.43368 0.43667 0.44697 0.45196 0.45643 0.46670 0.47517 0.47932 0.48175 0.49246 0.50683 0.51106 0.51557 0.52244 0.53116 0.53264 0.53795 0.55641 0.55873 0.56808 0.57631 0.58246 0.58874 0.59282 0.61044 0.62573 0.63322 0.64133 0.65244 0.66396 0.67038 0.69884 0.70997 0.71763 0.75338 0.76851 0.78720 0.81286 0.82648 0.82762 0.84790 0.86420 0.87540 0.88333 0.89492 0.89922 0.91533 0.93021 0.93545 0.94366 0.94992 0.95620 0.97654 0.98345 0.98758 0.99332 1.00749 1.01693 1.02692 1.03906 1.04687 1.06313 1.06963 1.08709 1.09812 1.10093 1.11460 1.12423 1.13419 1.14573 1.14755 1.14947 1.15883 1.16245 1.18069 1.18110 1.19641 1.21084 1.21577 1.23115 1.23792 1.24530 1.26212 1.27074 1.28113 1.31593 1.32169 1.33544 1.35102 1.37282 1.39953 1.41310 1.44191 1.47033 1.48500 1.53929 1.63534 1.64440 1.71141 1.82411 22.38127 22.47136 22.53372 22.59439 22.59576 22.59842 22.60983 22.62332 22.63336 22.64570 22.65526 22.67502 22.68193 22.68892 22.69702 22.70618 22.72262 22.74464 22.75838 22.77206 22.79090 41.56971 41.58356 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 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 -18.75219 -18.73772 -9.97356 -9.95229 -9.93145 -9.92999 -9.91047 -9.90951 -9.90921 -9.90752 -9.90514 -9.90312 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0.86515 0.84955 -0.07407 -0.03985 -0.10965 1.17434 0.81386 0.71576 0.61140 0.87132 0.85723 0.88207 0.04938 0.05028 0.12131 1.17430 0.81390 0.71606 0.62318 0.86508 0.85994 0.89719 0.04360 0.03245 0.13914 1.17437 0.81393 0.71714 0.62943 0.84220 0.86224 0.89168 -0.01374 0.04263 0.13563 1.17457 0.81375 0.73691 0.55969 0.89923 0.88455 0.68804 -0.04155 -0.01608 -0.05181 1.17428 0.81409 0.71777 0.66904 0.85657 0.88757 0.91731 0.11273 0.14713 0.24186 1.17437 0.81374 0.71395 0.63614 0.86298 0.85514 0.85207 0.01586 -0.07106 -0.08386 1.17428 0.81416 0.71818 0.65159 0.84639 0.89518 0.91676 0.09666 0.18367 0.25655 1.17426 0.81410 0.71692 0.67364 0.86703 0.88350 0.91290 0.10316 0.17849 0.20053 1.17430 0.81413 0.71874 0.65540 0.87640 0.85565 0.92441 0.15318 0.11194 0.30000 1.17428 0.81414 0.72072 0.65681 0.85783 0.89548 0.90687 0.06285 0.17297 0.21652 1.17422 0.81423 0.71908 0.74815 0.92332 0.92076 0.87106 0.26510 0.26323 0.16259 1.17453 0.81376 0.76119 0.40732 0.89624 0.89959 0.72745 -0.10817 -0.22218 0.10983 1.17423 0.81411 0.71877 0.70215 0.88468 0.88655 0.91298 0.15785 0.15499 0.23467 1.17426 0.81415 0.72315 0.65512 0.85972 0.90275 0.90971 0.07542 0.19686 0.17935 1.17428 0.81415 0.71990 0.66213 0.85979 0.89315 0.90829 0.06635 0.18026 0.21472 1.17424 0.81420 0.72087 0.73632 0.92670 0.92355 0.85758 0.25711 0.25024 0.15088 1.17424 0.81411 0.72204 0.66677 0.87596 0.88843 0.92268 0.10472 0.16512 0.22936 1.17438 0.81392 0.74524 0.62957 0.89878 0.91870 0.80661 0.14556 0.21319 0.24070 1.17424 0.81433 0.72261 0.69904 0.87086 0.91173 0.92416 0.16098 0.21407 0.23039 1.17464 0.81389 0.79263 0.35077 0.83025 0.92488 0.70299 0.05393 0.03488 0.14305 0.51729 0.30092 0.51772 0.25280 0.51381 0.28650 0.51156 0.25958 0.51468 0.27794 0.51682 0.26246 0.51565 0.25419 0.51756 0.26632 0.51742 0.25899 0.51484 0.25794 0.51228 0.25221 0.51620 0.25702 0.51342 0.27217 0.51368 0.25417 0.51210 0.25808 0.51464 0.25920 0.50962 0.26842 0.51387 0.25108 0.51676 0.26901 0.51333 0.26724 0.51341 0.26777 0.51573 0.26847 0.51309 0.26674 0.51199 0.25897 0.51165 0.25415 0.49151 0.18384 0.50865 0.24592 0.50810 0.26085 0.51123 0.23392 0.51315 0.27339 0.50841 0.23843 0.51143 0.28016 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 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 -0.471224 -0.236520 0.392966 -0.146957 -0.164839 -0.095520 0.352684 -0.538363 0.230678 -0.553432 -0.524525 -0.584162 -0.478477 -0.861737 0.540453 -0.640995 -0.490492 -0.493017 -0.811704 -0.563426 -0.586641 -0.722415 0.178098 0.181791 0.229482 0.199692 0.228858 0.207389 0.220723 0.230158 0.216125 0.223595 0.227218 0.235509 0.226782 0.214416 0.232152 0.229826 0.226150 0.221967 0.235050 0.214230 0.219422 0.218813 0.215791 0.220171 0.229047 0.234199 0.324651 0.245422 0.231044 0.254850 0.213456 0.253167 0.208417 0.00000 -1.54827173e+00 4.03127795e-01 1.23465456e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.9353 1.0246 3.1382 5.1366 -187.8269 -135.0915 -143.2573 -4.9021 6.6100 -2.7080 -32.4350 20.3004 12.1346 -4.9021 6.6100 -2.7080 -225.5570 6.5416 -12.1763 29.1199 7.7502 106.6574 9.4615 9.0695 -4.9493 9.2058 -12179.6777 -1551.5748 -884.4452 -23.3595 367.3455 34.2767 -9.4485 1.9512 -11.4406 -1832.2764 -1953.0911 -406.5229 -46.8152 -16.0291 -26.9339 0 -968.5708587 9.991E-9 2.74E-5 -24.114612,15.0928297,9.0217822,-3.6445768,4.914389,-2.0133213 C01 [X(C21H32O2)] -1.5482717 0.4031278 1.2346546 @ 0.000030055 0.000022351 0.000009871 0.000039779 0.000001885 -0.000033570 0.000038890 -0.000017730 0.000069591 0.000002079 0.000026055 0.000013704 0.000015411 0.000025434 -0.000023331 0.000009029 -0.000021794 0.000024142 -0.000082512 0.000000374 -0.000059988 0.000002474 -0.000020775 -0.000019889 0.000030456 -0.000008197 -0.000039641 -0.000080300 -0.000047872 -0.000043910 -0.000032646 0.000020632 -0.000024994 0.000101395 -0.000008699 0.000007651 -0.000028810 0.000016727 -0.000022829 -0.000033226 -0.000014805 -0.000011043 -0.000067538 0.000040958 0.000011130 0.000060509 -0.000028658 0.000005860 0.000011532 -0.000014938 0.000024913 0.000026876 0.000002904 -0.000002778 0.000022382 -0.000000014 0.000066701 0.000013743 0.000017358 -0.000052483 0.000100458 -0.000024428 -0.000048905 -0.000022302 -0.000038677 0.000007493 -0.000121633 -0.000006601 0.000061536 0.000005148 0.000015613 0.000010570 0.000007230 0.000004026 -0.000022993 -0.000006430 -0.000001023 0.000020545 -0.000008860 0.000003509 0.000022918 0.000005596 0.000018444 0.000006499 0.000010728 -0.000007060 0.000013918 0.000008437 -0.000003970 -0.000013684 -0.000005238 0.000012049 -0.000008824 -0.000009090 0.000009073 0.000019022 -0.000003467 0.000014157 -0.000001305 -0.000002417 -0.000007446 0.000018815 0.000010283 -0.000016238 -0.000007584 -0.000006222 -0.000001964 0.000014431 0.000010769 -0.000013674 -0.000007712 0.000004116 0.000010556 0.000010278 -0.000009062 -0.000002108 0.000004464 -0.000015008 0.000007565 -0.000014238 -0.000017489 -0.000011728 -0.000000074 0.000004177 -0.000015318 0.000004227 0.000001596 0.000022057 0.000010753 -0.000004492 0.000001071 0.000011685 0.000008371 0.000010082 -0.000015837 0.000006128 0.000001958 -0.000026298 0.000019075 0.000021344 -0.000011991 -0.000018910 0.000005695 -0.000011603 -0.000020333 -0.000024063 0.000002189 -0.000000315 0.000020454 0.000023080 -0.000000747 0.000011351 0.000003024 -0.000025826 -0.000006304 0.000007453 0.000010189 -0.000018005 -0.000003350 -0.000008199 -0.000001584 0.000021241 0.000014161 0.000019992 0.000001152 284.22349999999983 AuxInfo=1/0/N:22,19,14,17,16,13,20,11,10,18,8,12,21,15,23,5,6,4,9,3,7,2,1/CRV:13.3,14.3,15.3,22.1/rA:55OO1CCCCCCCCCCCCC3CCCCCC3CC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s1s3;s3;s6;s4;s6s8;s7s10;s5;s3;s9;s13s15;s7;s9;s9;s18;s15;s17;s2s20s21;s4;s5;s6;s8;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s16;s16;s17;s17;s18;s18;s19;s19;s19;s1;s20;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000145675 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 159 C1[X(C21H32O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 284.22349999999983 0 1 AuxInfo=1/0/N:22,19,14,17,16,13,20,11,10,18,8,12,21,15,23,5,6,4,9,3,7,2,1/CRV:13.3,14.3,15.3,22.1/rA:55OO1CCCCCCCCCCCCC3CCCCCC3CC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s1s3;s3;s6;s4;s6s8;s7s10;s5;s3;s9;s13s15;s7;s9;s9;s18;s15;s17;s2s20s21;s4;s5;s6;s8;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s16;s16;s17;s17;s18;s18;s19;s19;s19;s1;s20;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15457.inp" -scrdir="/scratch/" chk=000145675-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 000145675 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 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 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 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 (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 0.009534 0.002289 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.198656e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2105.9812756374 294 680 294 87 87 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 55 55 55 1.00e+00 60 F C21H32O2 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 0 284.22349999999983 AuxInfo=1/0/N:22,19,14,17,16,13,20,11,10,18,8,12,21,15,23,5,6,4,9,3,7,2,1/CRV:13.3,14.3,15.3,22.1/rA:55OO1CCCCCCCCCCCCC3CCCCCC3CC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s1s3;s3;s6;s4;s6s8;s7s10;s5;s3;s9;s13s15;s7;s9;s9;s18;s15;s17;s2s20s21;s4;s5;s6;s8;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s16;s16;s17;s17;s18;s18;s19;s19;s19;s1;s20;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6721586 0.1279162 0.1207829 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= 20503 NPrTT= 102054 LenC2= 18095 LenP2D= 57006. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 7.28D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 278 278 279 279 281 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -968.029972933422 -968.225469351175 -0.195496417752 -968.419818960689 -0.194349609515 -964.877129149027 3.542689811663 -968.190073367459 -3.312944218432 -968.557477086594 -0.367403719135 -968.569818241683 -0.012341155089 -968.571093787321 -0.001275545639 -968.571122074512 -0.000028287191 -968.571127032921 -0.000004958409 -968.570872227155 0.000254805766 -968.570880006949 -0.000007779794 -968.570877514079 0.000002492869 -968.570880462666 -0.000002948586 -968.570880533238 -0.000000070572 -968.570880537638 -0.000000004400 -968.570880537937 -0.000000000300 -968.570880537905 0.000000000033 -968.570880537929 -0.000000000025 -968.570880538 19 9.634250085326e+02 -6.463539424686e+03 2.425562259978e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 281992 IEndB= 281992 NGot= 939524096 MDV= 939345475 LenX= 939345475 LenY= 939258598 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= 55. Will process 56 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111 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= 939523248 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= 168 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= 168 NMatS0= 168 NMatT0= 0 NMatD0= 168 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 168 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 165 vectors produced by pass 0 Test12= 1.80D-14 1.00D-09 XBig12= 3.84D+02 1.36D+01. AX will form 165 AO Fock derivatives at one time. 165 vectors produced by pass 1 Test12= 1.80D-14 1.00D-09 XBig12= 1.76D+02 3.81D+00. 165 vectors produced by pass 2 Test12= 1.80D-14 1.00D-09 XBig12= 2.90D-01 5.23D-02. 165 vectors produced by pass 3 Test12= 1.80D-14 1.00D-09 XBig12= 8.73D-05 6.30D-04. 74 vectors produced by pass 4 Test12= 1.80D-14 1.00D-09 XBig12= 7.32D-09 7.10D-06. 4 vectors produced by pass 5 Test12= 1.80D-14 1.00D-09 XBig12= 5.48D-13 9.42D-08. 1 vectors produced by pass 6 Test12= 1.80D-14 1.00D-09 XBig12= 1.62D-15 2.29D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 739 with 168 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 225.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 296.040 -3.669 202.432 -15.955 -1.003 177.745 449.766 -11.228 342.804 -55.635 3.290 348.238 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11535.800S 2017-07-21T15:34:41.000+02:00 -18.75219 -18.73773 -9.97356 -9.95229 -9.93145 -9.92999 -9.91047 -9.90951 -9.90921 -9.90752 -9.90514 -9.90312 -9.90181 -9.90126 -9.89903 -9.89844 -9.89643 -9.89529 -9.89496 -9.88925 -9.88825 -9.88755 -9.87348 -0.92938 -0.92143 -0.79704 -0.77506 -0.73242 -0.72452 -0.69917 -0.69434 -0.67870 -0.66084 -0.64632 -0.62229 -0.60796 -0.60395 -0.57627 -0.55898 -0.54946 -0.53828 -0.51625 -0.49950 -0.49510 -0.48001 -0.44997 -0.44696 -0.43398 -0.42208 -0.41884 -0.41523 -0.40602 -0.40125 -0.39320 -0.38689 -0.37910 -0.37120 -0.36770 -0.36690 -0.36105 -0.35577 -0.35181 -0.34958 -0.34473 -0.33990 -0.33364 -0.32954 -0.32792 -0.32195 -0.32018 -0.31279 -0.31007 -0.30512 -0.29621 -0.29454 -0.29376 -0.28534 -0.28348 -0.27937 -0.27494 -0.26973 -0.26544 -0.25338 -0.24666 -0.22666 -0.21113 -0.18497 -0.08459 0.01822 0.03026 0.05886 0.06768 0.07135 0.07734 0.08318 0.08967 0.09197 0.09846 0.10115 0.10818 0.11157 0.11294 0.11607 0.11874 0.12219 0.12355 0.13179 0.13335 0.13650 0.13707 0.14068 0.14702 0.14858 0.15484 0.15882 0.16131 0.16394 0.16717 0.17098 0.17681 0.18022 0.18219 0.18420 0.18656 0.19057 0.19498 0.20043 0.20489 0.20841 0.21416 0.21428 0.21937 0.22302 0.22711 0.22924 0.23486 0.23850 0.23980 0.24277 0.24792 0.26050 0.26194 0.26779 0.27323 0.27814 0.28821 0.29520 0.29918 0.30415 0.30723 0.31063 0.31915 0.32513 0.33156 0.33777 0.34383 0.34626 0.34852 0.35233 0.36730 0.36883 0.37302 0.38006 0.38785 0.39259 0.40149 0.40872 0.41259 0.41878 0.42425 0.42524 0.43369 0.43666 0.44697 0.45196 0.45643 0.46669 0.47517 0.47931 0.48174 0.49246 0.50683 0.51106 0.51557 0.52244 0.53115 0.53264 0.53795 0.55641 0.55872 0.56808 0.57631 0.58245 0.58873 0.59283 0.61044 0.62572 0.63321 0.64132 0.65244 0.66396 0.67038 0.69884 0.70996 0.71763 0.75338 0.76851 0.78720 0.81286 0.82648 0.82762 0.84790 0.86420 0.87539 0.88333 0.89492 0.89922 0.91533 0.93021 0.93545 0.94366 0.94992 0.95621 0.97654 0.98345 0.98757 0.99332 1.00749 1.01693 1.02692 1.03906 1.04686 1.06313 1.06962 1.08709 1.09812 1.10093 1.11460 1.12423 1.13419 1.14573 1.14755 1.14947 1.15883 1.16245 1.18069 1.18110 1.19641 1.21083 1.21577 1.23115 1.23792 1.24530 1.26212 1.27074 1.28113 1.31592 1.32169 1.33544 1.35101 1.37282 1.39953 1.41310 1.44192 1.47034 1.48500 1.53929 1.63533 1.64440 1.71141 1.82411 22.38127 22.47136 22.53372 22.59439 22.59576 22.59842 22.60983 22.62332 22.63336 22.64570 22.65526 22.67501 22.68193 22.68892 22.69702 22.70617 22.72262 22.74464 22.75838 22.77206 22.79090 41.56971 41.58356 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 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 -0.471205 -0.236513 0.392951 -0.146808 -0.164733 -0.095704 0.352567 -0.538360 0.230653 -0.553490 -0.524456 -0.584157 -0.478473 -0.861749 0.540404 -0.641048 -0.490400 -0.492994 -0.811647 -0.563450 -0.586601 -0.722448 0.178091 0.181743 0.229448 0.199728 0.228864 0.207385 0.220727 0.230162 0.216123 0.223599 0.227218 0.235515 0.226788 0.214421 0.232154 0.229832 0.226153 0.221979 0.235056 0.214217 0.219409 0.218818 0.215790 0.220167 0.229030 0.234203 0.324652 0.245430 0.231059 0.254839 0.213464 0.253176 0.208422 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 O O C C C C C C C C C C C C C C C C C C C C C -0.146553 -0.236513 0.392951 0.034935 0.064714 0.104025 0.352567 -0.102111 0.230653 -0.102601 -0.084735 -0.121425 -0.037263 -0.173609 0.540404 -0.184013 -0.056774 -0.058386 -0.128247 -0.086961 -0.331762 -0.047386 0.178091 0.00000 -1.54455501e+00 4.21748802e-01 1.23310615e+00 2.96040249e+02 -3.66924828e+00 2.02432068e+02 -1.59552821e+01 -1.00250195e+00 1.77744820e+02 -11.8072 -5.6255 -0.0004 -0.0002 0.0007 12.3817 30.5289 44.7276 70.5741 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.4853 44.6897 70.5510 85.3119 105.4314 121.6304 151.7453 163.6990 174.8807 187.0365 197.4893 215.5051 221.3261 228.1359 246.2106 257.7179 263.9962 273.4113 281.6841 289.7655 316.7578 319.0610 349.6085 355.4873 365.5133 382.7201 387.4614 408.1157 426.0453 445.4697 460.7549 482.3982 498.6057 526.6534 530.0261 553.0243 557.0703 605.9699 622.4710 644.0244 670.3733 694.9381 737.4913 773.5542 776.9969 787.2843 804.2613 823.1822 831.6505 854.8947 875.6970 884.6504 906.1952 914.4509 924.3388 934.4975 943.5485 950.0671 960.3622 966.3840 984.9737 993.1884 1005.3317 1016.4519 1025.3780 1031.0658 1044.3214 1063.1035 1070.7120 1073.1978 1088.1900 1108.2208 1114.0685 1115.5960 1122.2196 1131.2936 1135.4397 1149.5959 1163.8393 1181.4589 1185.5485 1187.5897 1203.0906 1207.5416 1219.2653 1231.2125 1236.2953 1248.1953 1262.9078 1266.9094 1278.8595 1280.9936 1282.6195 1286.8872 1297.0083 1306.0105 1314.3574 1319.2956 1324.0953 1325.0227 1334.1158 1343.9762 1345.4200 1351.4366 1352.8974 1356.7712 1370.3338 1386.8674 1388.1745 1398.4909 1443.0085 1453.5245 1454.2397 1460.9632 1464.6448 1466.9710 1468.3648 1474.7708 1476.0774 1477.1599 1481.6159 1487.5504 1490.7078 1492.6823 1500.4983 1584.0961 1622.2003 2875.8905 2912.1985 2951.2215 2959.2511 2969.1348 2972.8757 2974.3776 2980.2332 2981.9266 2982.3892 2984.5631 2985.9685 2988.7431 2990.0251 3009.5742 3029.2871 3032.9138 3038.5250 3041.2480 3042.8153 3046.5532 3047.5580 3061.9837 3068.7614 3070.5485 3074.2700 3077.1044 3078.1706 3081.4703 3102.4253 3116.4677 3561.5646 5.5081 3.4860 4.0802 2.7195 2.1635 2.9342 2.6917 3.0957 2.0387 3.8776 1.4321 2.1964 2.1061 1.3811 1.8752 1.5453 1.7227 2.2952 1.4821 2.3495 2.7171 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