Gaussian 09 GINC-KIMIK2077 CBGUSER 000128687 EM64L-G09RevD.01 6-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 336.25499999999977 0 1 AuxInfo=1/0/N:27,19,16,26,17,13,12,14,21,11,24,18,9,25,22,15,23,6,4,7,10,20,8,5,2,1,3/CRV:11.2,14.2,15.3,16.3,17.3,22.3,25.1,26.1/rA:59O1O1OCCCCCCCCCCCC3CCCCC3CC3C3C2C2CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s7;s5;s5;s7s9;s4;s6;s10s12;s8;s5;s13s15;s8;s8;s1s10;s18;s15;s2s21s22;s20;s3s24;s3;s26;s4;s6;s7;s9;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s16;s17;s17;s18;s18;s19;s19;s19;s21;s21;s22;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19950.inp" -scrdir="/scratch/" chk=000128687.chk nprocshared=4 mem=3GB #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 000128687 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 1 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 16 16 17 17 18 18 18 19 19 19 20 21 21 21 22 22 24 26 26 26 27 27 27 20 23 25 26 5 6 12 28 9 10 16 7 13 29 8 11 30 15 18 19 11 31 32 14 20 33 34 35 14 36 37 17 38 39 40 41 17 22 42 43 44 45 46 21 47 48 49 50 51 24 23 52 53 23 54 25 27 55 56 57 58 59 1.2239 1.2294 1.3281 1.4217 1.5437 1.5322 1.525 1.1033 1.5345 1.5447 1.5511 1.561 1.5338 1.0952 1.5776 1.5536 1.1026 1.5342 1.5566 1.5455 1.5393 1.0977 1.0964 1.543 1.4972 1.0997 1.0944 1.0956 1.5395 1.0946 1.0956 1.5233 1.0962 1.0977 1.0951 1.0964 1.5106 1.3435 1.0946 1.0961 1.0931 1.097 1.0969 1.5206 1.0991 1.0966 1.0944 1.0949 1.0963 1.4438 1.5053 1.0957 1.0945 1.4807 1.0848 1.2004 1.5137 1.0973 1.0975 1.0936 1.0951 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 25 5 5 5 6 6 12 4 4 4 9 9 10 4 4 4 7 7 13 6 6 6 8 8 11 7 7 7 15 15 18 5 5 5 11 11 31 5 5 5 14 14 20 7 7 7 9 9 34 4 4 4 14 14 36 6 6 6 17 17 38 10 10 10 12 12 40 8 8 17 5 5 5 42 42 43 13 13 13 15 15 45 8 8 8 21 21 47 8 8 8 49 49 50 1 1 10 18 18 18 23 23 52 15 15 23 2 2 21 3 3 3 27 27 55 26 26 26 57 57 58 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 21 21 21 21 21 21 22 22 22 23 23 23 26 26 26 26 26 26 27 27 27 27 27 27 26 6 12 28 12 28 28 9 10 16 10 16 16 7 13 29 13 29 29 8 11 30 11 30 30 15 18 19 18 19 19 11 31 32 31 32 32 14 20 33 20 33 33 9 34 35 34 35 35 14 36 37 36 37 37 17 38 39 38 39 39 12 40 41 40 41 41 17 22 22 42 43 44 43 44 44 15 45 46 45 46 46 21 47 48 47 48 48 49 50 51 50 51 51 10 24 24 23 52 53 52 53 53 23 54 54 21 22 22 27 55 56 55 56 56 57 58 59 58 59 59 110.2907 112.9392 103.3937 108.3331 119.0899 106.5734 105.9703 107.7322 99.3228 113.8947 114.7941 109.7748 111.0358 108.7974 111.4199 109.2289 110.0574 109.7974 107.5216 112.8342 111.8846 105.7197 113.9174 106.3036 105.367 109.5004 108.3018 111.9622 109.9844 108.1882 108.8943 111.6494 110.1142 110.7162 108.531 109.2865 106.38 104.2635 114.4235 110.0381 112.4061 107.2987 108.1728 113.5546 110.3092 109.9412 108.9458 107.5156 106.2826 103.7635 112.162 111.5213 111.2155 110.5724 107.6385 111.1818 110.1743 110.1711 108.67 109.6849 106.85 106.3902 113.8968 109.7264 109.8649 110.3037 106.6809 116.6888 123.992 119.3088 112.524 110.7323 112.7718 107.2732 106.7455 106.428 112.109 109.5295 108.6145 108.9011 111.2955 106.2117 113.6416 109.4216 110.724 107.9275 108.424 106.4141 112.2933 111.6206 111.5294 107.4395 106.7765 106.869 123.8834 119.8252 116.2913 110.3888 109.109 111.8618 108.5007 108.7819 108.1141 121.4032 121.8858 116.6224 121.8392 119.884 118.1609 109.0128 110.0971 110.1648 109.3301 109.2787 108.9397 110.9617 110.6324 110.6322 108.8116 108.803 106.8843 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A122 A123 A124 A125 20 3 20 3 24 25 24 25 25 24 25 24 2 35 2 35 -1 -1 -2 -2 180.0113 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.0378 179.9987 180.0062 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 26 26 25 25 25 6 6 6 12 12 12 28 28 28 5 5 5 12 12 12 28 28 28 5 5 5 6 6 6 28 28 28 4 4 4 10 10 10 16 16 16 4 4 4 9 9 9 16 16 16 4 4 4 9 9 9 10 10 10 4 4 4 13 13 13 29 29 29 4 4 4 7 7 7 29 29 29 6 6 6 11 11 11 30 30 30 6 6 6 8 8 8 30 30 30 7 7 18 18 19 19 7 7 7 15 15 15 19 19 19 7 7 7 15 15 15 18 18 18 5 5 5 31 31 31 32 32 32 5 5 5 20 20 20 33 33 33 5 5 14 14 33 33 4 4 4 36 36 36 37 37 37 6 6 6 38 38 38 39 39 39 8 8 8 22 22 22 8 8 17 17 8 8 8 47 47 47 48 48 48 18 18 52 52 53 53 15 15 54 54 3 3 3 55 55 55 56 56 56 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 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 15 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 22 22 22 22 26 26 26 26 26 26 26 26 26 20 20 26 26 26 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 16 16 16 16 16 16 16 16 16 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 8 8 8 8 8 8 8 8 8 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 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 20 20 20 20 20 20 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 22 22 22 22 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 23 23 23 27 27 27 27 27 27 27 27 27 1 10 27 55 56 9 10 16 9 10 16 9 10 16 7 13 29 7 13 29 7 13 29 14 36 37 14 36 37 14 36 37 11 31 32 11 31 32 11 31 32 14 20 33 14 20 33 14 20 33 42 43 44 42 43 44 42 43 44 8 11 30 8 11 30 8 11 30 17 38 39 17 38 39 17 38 39 15 18 19 15 18 19 15 18 19 9 34 35 9 34 35 9 34 35 17 22 17 22 17 22 21 47 48 21 47 48 21 47 48 49 50 51 49 50 51 49 50 51 7 34 35 7 34 35 7 34 35 12 40 41 12 40 41 12 40 41 1 24 1 24 1 24 10 40 41 10 40 41 10 40 41 15 45 46 15 45 46 15 45 46 13 45 46 13 45 46 23 54 23 54 23 52 53 23 52 53 23 52 53 2 22 2 22 2 22 2 21 2 21 57 58 59 57 58 59 57 58 59 -16.9772 163.1021 179.393 -60.6805 59.4884 -62.3257 177.7628 59.6905 167.6234 47.7118 -70.3604 55.4842 -64.4274 177.5004 59.7218 -178.7651 -60.1223 -178.7239 -57.2107 61.432 -59.1146 62.3985 -178.9587 -36.5736 -156.7105 82.4707 -162.7991 77.0639 -43.7549 77.2838 -42.8531 -163.6719 56.7933 -63.8382 178.8012 166.3692 45.7378 -71.6228 -67.7391 171.6295 54.2689 -40.3037 -163.492 74.4867 -154.8747 81.9371 -40.0842 79.8897 -43.2985 -165.3198 62.7793 -177.1759 -58.0423 -176.3385 -56.2937 62.8398 -48.334 71.7108 -169.1556 178.3461 -51.6238 62.5643 56.0049 -173.9649 -59.7768 -62.1635 67.8667 -177.9452 -178.6584 60.8023 -56.8411 -57.8806 -178.42 63.9367 61.682 -58.8573 -176.5006 -49.2869 -169.2213 70.703 -178.2756 61.79 -58.2857 66.1452 -53.7892 -173.8649 49.7656 -72.8503 170.2582 179.2328 56.6169 -60.2747 -64.6398 172.7443 55.8527 47.3161 -133.8666 166.2144 -14.9682 -74.9579 103.8594 164.4402 43.7344 -73.2503 44.8094 -75.8964 167.119 -73.584 165.7102 48.7255 -52.3823 68.343 -172.1904 68.3719 -170.9029 -51.4363 -172.1113 -51.3861 68.0805 -52.8085 70.5565 -174.6606 68.7436 -167.8915 -53.1085 -175.6359 -52.271 62.512 18.902 -102.278 138.2235 143.3934 22.2134 -97.2851 -97.8075 141.0125 21.514 87.8489 -92.2224 -30.8315 149.0972 -149.1166 30.8121 10.7378 134.4648 -108.2064 131.515 -104.7581 12.5708 -108.9553 14.7717 132.1005 55.0532 -65.9497 178.4525 176.476 55.4731 -60.1247 -67.0467 171.9504 56.3527 -51.154 70.2107 -173.0334 129.9705 -108.6647 8.0912 -4.3419 179.1966 174.4463 -2.0152 -55.1053 -174.2512 66.1751 66.4369 -52.709 -172.2828 -178.6771 62.177 -57.3967 -148.7063 35.2149 -29.1918 154.7294 88.2009 -87.8779 177.6956 -6.1463 -5.6651 170.493 179.9824 -59.1391 59.1148 59.583 -179.5385 -61.2846 -59.5668 61.3118 179.5657 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate 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D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 354 354 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 59 59 59 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 25651 NPrTT= 128934 LenC2= 20896 LenP2D= 64091. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 334 RedAO= T EigKep= 6.54D-04 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 354 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00199 0.00228 0.00281 0.00352 0.00410 0.00442 0.00472 0.00521 0.00587 0.00622 0.00678 0.00789 0.00931 0.01182 0.01222 0.01390 0.01575 0.01962 0.02128 0.02285 0.02703 0.02822 0.03187 0.03266 0.03348 0.03397 0.03463 0.03865 0.03978 0.04144 0.04241 0.04290 0.04416 0.04619 0.04658 0.04665 0.04720 0.04744 0.04784 0.04862 0.04875 0.04902 0.05030 0.05087 0.05143 0.05245 0.05309 0.05348 0.05451 0.05463 0.05475 0.05515 0.05572 0.05632 0.05708 0.05737 0.05831 0.05851 0.06002 0.06065 0.06833 0.06925 0.07057 0.07081 0.07205 0.07364 0.07786 0.07955 0.08030 0.08113 0.08150 0.08388 0.08576 0.08820 0.09413 0.09431 0.09970 0.10985 0.11274 0.11466 0.11618 0.11876 0.12541 0.13533 0.13722 0.13891 0.14572 0.15614 0.15735 0.15916 0.15986 0.15996 0.16001 0.16002 0.16020 0.16025 0.16087 0.16332 0.16398 0.18074 0.18785 0.19257 0.19876 0.21112 0.21478 0.22028 0.22417 0.23565 0.23776 0.24727 0.24980 0.25503 0.25944 0.26249 0.26683 0.26881 0.27148 0.27625 0.27710 0.28002 0.28369 0.28507 0.28799 0.28984 0.29186 0.29386 0.29460 0.29963 0.30537 0.31192 0.32205 0.32579 0.33332 0.33411 0.33703 0.33750 0.33808 0.33940 0.33945 0.33974 0.34021 0.34036 0.34066 0.34077 0.34088 0.34101 0.34119 0.34131 0.34169 0.34173 0.34186 0.34218 0.34227 0.34228 0.34238 0.34275 0.34296 0.34296 0.34313 0.34345 0.34429 0.34589 0.34674 0.35112 0.35450 0.39136 0.54312 0.58541 0.86684 0.91773 1.04655 RFO step: Lambda=-1.47846048D-08. 1 2 0.00055617 0.00000030 0.00000020 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 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 2.40396 2.40009 2.49485 2.88339 2.95450 2.91633 2.92386 2.10868 2.92161 2.99242 2.93363 2.95474 2.91909 2.09890 2.99626 2.94099 2.10861 2.91041 2.94984 2.95363 2.93440 2.09875 2.09222 2.95547 2.89158 2.09512 2.09112 2.08968 2.95981 2.08687 2.09204 2.92426 2.09081 2.09706 2.08530 2.08738 2.86717 2.59442 2.08510 2.08919 2.08511 2.10004 2.08880 2.91523 2.09599 2.08906 2.08658 2.08684 2.08752 2.73114 2.88651 2.08711 2.09688 2.78865 2.07519 2.34154 2.87239 2.08759 2.08740 2.08848 2.08393 2.08401 2.03428 1.98250 1.81643 1.84390 2.08714 1.85408 1.86358 1.88293 1.73055 1.97359 2.01775 1.93604 1.91545 1.89916 1.94503 1.90125 1.92159 1.91218 1.88436 1.98386 1.95430 1.84005 1.96944 1.84146 1.86149 1.89955 1.89549 1.94933 1.91761 1.88678 1.91500 1.93633 1.90487 1.93884 1.90673 1.91089 1.86456 1.82072 1.98532 1.86183 1.98242 1.92944 1.88075 1.97495 1.91836 1.91504 1.90263 1.89092 1.85809 1.81270 1.96226 1.93124 1.95226 1.93675 1.86995 1.94462 1.92432 1.90581 1.90832 1.91119 1.86797 1.85894 1.91211 1.92352 1.95444 1.94524 1.87009 2.04266 2.14230 2.09774 1.95279 1.92457 1.95612 1.86707 1.88307 1.87628 1.96514 1.88623 1.93396 1.89611 1.91915 1.85950 1.99215 1.89188 1.91210 1.89220 1.90483 1.86648 1.95783 1.93353 1.93317 1.88257 1.87330 1.88038 2.13834 2.11345 2.03111 1.94810 1.94625 1.93119 1.89745 1.87851 1.85884 2.16625 2.09976 2.01605 2.13149 2.12685 2.02380 1.85616 1.86865 1.86819 1.97304 1.97308 1.91758 1.91259 1.93580 1.93594 1.89148 1.89146 1.89545 3.17906 3.10342 3.14214 3.10942 -0.00594 3.12281 -3.14045 -1.02650 1.02899 -1.05874 3.11612 1.08900 2.92635 0.81802 -1.20911 0.96659 -1.14173 3.11433 1.01217 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0.00002 0.00000 0.00008 0.00006 0.00008 0.00006 0.00004 0.00006 0.00006 0.00005 0.00006 -0.00003 -0.00003 -0.00002 0.00000 0.00000 0.00001 0.00002 0.00005 -0.00001 0.00002 0.00002 0.00005 0.00004 0.00003 0.00005 0.00005 0.00001 0.00004 0.00003 -0.00010 -0.00008 -0.00011 -0.00009 -0.00012 -0.00011 0.00008 0.00006 0.00005 0.00003 0.00022 0.00021 0.00018 0.00010 0.00009 0.00006 0.00022 0.00021 0.00018 2.40395 2.40009 2.49482 2.88322 2.95451 2.91634 2.92386 2.10867 2.92162 2.99238 2.93363 2.95475 2.91909 2.09890 2.99627 2.94100 2.10861 2.91041 2.94984 2.95363 2.93440 2.09874 2.09222 2.95548 2.89160 2.09511 2.09112 2.08968 2.95981 2.08689 2.09204 2.92427 2.09081 2.09706 2.08530 2.08739 2.86715 2.59443 2.08510 2.08919 2.08511 2.10004 2.08880 2.91522 2.09599 2.08906 2.08658 2.08684 2.08752 2.73114 2.88649 2.08711 2.09688 2.78865 2.07518 2.34153 2.87239 2.08759 2.08740 2.08848 2.08394 2.08401 2.03440 1.98251 1.81640 1.84392 2.08715 1.85408 1.86358 1.88294 1.73053 1.97361 2.01774 1.93606 1.91543 1.89917 1.94503 1.90126 1.92159 1.91219 1.88434 1.98388 1.95427 1.84003 1.96946 1.84146 1.86148 1.89959 1.89550 1.94933 1.91759 1.88676 1.91501 1.93636 1.90486 1.93883 1.90673 1.91090 1.86455 1.82071 1.98531 1.86188 1.98242 1.92942 1.88075 1.97495 1.91837 1.91504 1.90264 1.89091 1.85807 1.81270 1.96224 1.93126 1.95226 1.93677 1.86993 1.94460 1.92431 1.90583 1.90832 1.91119 1.86797 1.85892 1.91215 1.92350 1.95445 1.94526 1.87006 2.04265 2.14231 2.09774 1.95280 1.92457 1.95614 1.86708 1.88305 1.87627 1.96514 1.88622 1.93395 1.89613 1.91916 1.85949 1.99216 1.89189 1.91210 1.89220 1.90483 1.86646 1.95780 1.93352 1.93319 1.88259 1.87331 1.88038 2.13832 2.11345 2.03113 1.94810 1.94625 1.93120 1.89743 1.87852 1.85883 2.16622 2.09976 2.01608 2.13148 2.12684 2.02382 1.85618 1.86875 1.86821 1.97302 1.97300 1.91756 1.91260 1.93578 1.93596 1.89148 1.89148 1.89542 3.17903 3.10319 3.14210 3.10961 -0.00608 3.12250 -3.13938 -1.02540 1.03012 -1.05869 3.11619 1.08909 2.92640 0.81809 -1.20900 0.96665 -1.14165 3.11444 1.01219 3.13435 -1.07162 -3.11425 -0.99208 1.08513 -1.00717 1.11499 -3.09099 -0.62675 -2.74049 1.45259 -2.86211 1.30733 -0.78278 1.31876 -0.79498 -2.88509 0.99028 -1.11161 3.12016 2.90799 0.80610 -1.24531 -1.18025 3.00105 0.94964 -0.69448 -2.86382 1.34826 -2.70110 1.41274 -0.65837 1.37663 -0.79271 -2.86382 1.13051 -3.07691 -0.98739 -3.03461 -0.95885 1.13068 -0.78365 1.29212 -2.90155 3.11716 -0.90868 1.10875 0.98077 -3.04507 -1.02764 -1.08904 1.16830 -3.09746 -3.08436 1.07659 -0.97103 -0.97527 -3.09750 1.13805 1.11156 -1.01067 -3.05830 -0.87890 -2.96612 1.20286 -3.12854 1.06743 -1.04678 1.12866 -0.95855 -3.07276 0.91189 -1.21966 3.02594 -3.10645 1.04519 -0.99241 -1.09244 3.05920 1.02160 0.83245 -2.34278 2.90586 -0.26936 -1.28794 1.82002 2.85682 0.74630 -1.28457 0.78089 -1.32963 2.92269 -1.29119 2.88148 0.85062 -0.98128 1.12353 -3.07403 1.10806 -3.07032 -0.98469 -3.08412 -0.97931 1.10632 -0.95828 1.18203 -3.08591 1.14250 -3.00038 -0.98512 -3.10438 -0.96407 1.05119 0.33121 -1.78597 2.44373 2.50240 0.38523 -1.66826 -1.66423 2.50178 0.44829 1.69178 -1.42425 -0.38758 2.77958 -2.53114 0.63602 0.17497 2.26493 -1.92358 2.29539 -1.89783 0.19684 -1.90059 0.18936 2.28404 0.92296 -1.17139 3.08052 3.05445 0.96010 -1.07118 -1.18723 3.00161 0.97033 -0.87840 1.21021 -3.04416 2.29592 -1.89865 0.13016 -0.08692 3.10792 3.02001 -0.06834 -0.94977 -3.07583 1.14177 1.16058 -0.96549 -3.03107 -3.09553 1.06159 -1.00399 -2.61738 0.57240 -0.46338 2.72640 1.54349 -1.54992 3.11990 -0.06974 -0.07262 3.02092 -3.14153 -1.05393 1.05395 1.09591 -3.09967 -0.99179 -1.09647 0.99113 3.09901 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000004 0.003604 0.000556 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.864314e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 1 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 16 16 17 17 18 18 18 19 19 19 20 21 21 21 22 22 24 26 26 26 27 27 27 20 23 25 26 5 6 12 28 9 10 16 7 13 29 8 11 30 15 18 19 11 31 32 14 20 33 34 35 14 36 37 17 38 39 40 41 17 22 42 43 44 45 46 21 47 48 49 50 51 24 23 52 53 23 54 25 27 55 56 57 58 59 1.2721 1.2701 1.3202 1.5258 1.5635 1.5433 1.5472 1.1159 1.546 1.5835 1.5524 1.5636 1.5447 1.1107 1.5856 1.5563 1.1158 1.5401 1.561 1.563 1.5528 1.1106 1.1072 1.564 1.5302 1.1087 1.1066 1.1058 1.5663 1.1043 1.1071 1.5475 1.1064 1.1097 1.1035 1.1046 1.5172 1.3729 1.1034 1.1056 1.1034 1.1113 1.1053 1.5427 1.1091 1.1055 1.1042 1.1043 1.1047 1.4453 1.5275 1.1044 1.1096 1.4757 1.0981 1.2391 1.52 1.1047 1.1046 1.1052 1.1028 1.1028 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 25 5 5 5 6 6 12 4 4 4 9 9 10 4 4 4 7 7 13 6 6 6 8 8 11 7 7 7 15 15 18 5 5 5 11 11 31 5 5 5 14 14 20 7 7 7 9 9 34 4 4 4 14 14 36 6 6 6 17 17 38 10 10 10 12 12 40 8 8 17 5 5 5 42 42 43 13 13 13 15 15 45 8 8 8 21 21 47 8 8 8 49 49 50 1 1 10 18 18 18 23 23 52 15 15 23 2 2 21 3 3 3 27 27 55 26 26 26 57 57 58 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 21 21 21 21 21 21 22 22 22 23 23 23 26 26 26 26 26 26 27 27 27 27 27 27 26 6 12 28 12 28 28 9 10 16 10 16 16 7 13 29 13 29 29 8 11 30 11 30 30 15 18 19 18 19 19 11 31 32 31 32 32 14 20 33 20 33 33 9 34 35 34 35 35 14 36 37 36 37 37 17 38 39 38 39 39 12 40 41 40 41 41 17 22 22 42 43 44 43 44 44 15 45 46 45 46 46 21 47 48 47 48 48 49 50 51 50 51 51 10 24 24 23 52 53 52 53 53 23 54 54 21 22 22 27 55 56 55 56 56 57 58 59 58 59 59 116.5557 113.5891 104.0735 105.6478 119.5844 106.231 106.7753 107.8841 99.1531 113.0784 115.6087 110.9272 109.7472 108.8141 111.4421 108.9336 110.0992 109.5599 107.9657 113.6668 111.9729 105.4273 112.8407 105.5077 106.6556 108.8365 108.6038 111.6884 109.871 108.1048 109.7212 110.9437 109.1413 111.0874 109.2477 109.4861 106.8313 104.3194 113.7505 106.6753 113.5844 110.5489 107.7592 113.1561 109.9142 109.7237 109.0125 108.3418 106.4609 103.8602 112.4291 110.6519 111.8561 110.9674 107.1403 111.4184 110.2553 109.1949 109.3388 109.503 107.0266 106.5092 109.5561 110.2094 111.9813 111.4542 107.1482 117.0356 122.7449 120.1915 111.8868 110.2695 112.0777 106.9751 107.892 107.503 112.5945 108.0731 110.8078 108.639 109.9594 106.5413 114.142 108.397 109.5553 108.4149 109.1385 106.9413 112.1752 110.783 110.7626 107.8635 107.3321 107.7378 122.5176 121.0917 116.3742 111.6177 111.5117 110.6491 108.716 107.6306 106.5036 124.1167 120.3076 115.5114 122.1257 121.8598 115.955 106.3499 107.0659 107.0394 113.0471 113.0489 109.8693 109.5836 110.9133 110.9212 108.3739 108.3725 108.6011 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A122 A123 A124 20 3 20 24 25 24 25 24 25 2 35 2 -1 -1 -2 182.1468 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 177.8126 180.0312 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 26 26 25 25 25 6 6 6 12 12 12 28 28 28 5 5 5 12 12 12 28 28 28 5 5 5 6 6 6 28 28 28 4 4 4 10 10 10 16 16 16 4 4 4 9 9 9 16 16 16 4 4 4 9 9 9 10 10 10 4 4 4 13 13 13 29 29 29 4 4 4 7 7 7 29 29 29 6 6 6 11 11 11 30 30 30 6 6 6 8 8 8 30 30 30 7 7 18 18 19 19 7 7 7 15 15 15 19 19 19 7 7 7 15 15 15 18 18 18 5 5 5 31 31 31 32 32 32 5 5 5 20 20 20 33 33 33 5 5 14 14 33 33 4 4 4 36 36 36 37 37 37 6 6 6 38 38 38 39 39 39 8 8 8 22 22 22 8 8 17 17 8 8 8 47 47 47 48 48 48 18 18 52 52 53 53 15 15 54 54 3 3 3 55 55 55 56 56 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 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 15 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 22 22 22 22 26 26 26 26 26 26 26 26 20 20 26 26 26 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 16 16 16 16 16 16 16 16 16 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 8 8 8 8 8 8 8 8 8 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 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 20 20 20 20 20 20 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 22 22 22 22 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 23 23 23 27 27 27 27 27 27 27 27 1 10 27 55 56 9 10 16 9 10 16 9 10 16 7 13 29 7 13 29 7 13 29 14 36 37 14 36 37 14 36 37 11 31 32 11 31 32 11 31 32 14 20 33 14 20 33 14 20 33 42 43 44 42 43 44 42 43 44 8 11 30 8 11 30 8 11 30 17 38 39 17 38 39 17 38 39 15 18 19 15 18 19 15 18 19 9 34 35 9 34 35 9 34 35 17 22 17 22 17 22 21 47 48 21 47 48 21 47 48 49 50 51 49 50 51 49 50 51 7 34 35 7 34 35 7 34 35 12 40 41 12 40 41 12 40 41 1 24 1 24 1 24 10 40 41 10 40 41 10 40 41 15 45 46 15 45 46 15 45 46 13 45 46 13 45 46 23 54 23 54 23 52 53 23 52 53 23 52 53 2 22 2 22 2 22 2 21 2 21 57 58 59 57 58 59 57 58 -0.3402 178.9236 -179.9345 -58.8141 58.957 -60.6613 178.5404 62.3948 167.6673 46.8689 -69.2766 55.3818 -65.4166 178.4379 57.993 179.5838 -61.3997 -178.4327 -56.8419 62.1747 -57.7066 63.8842 -177.0993 -35.9071 -157.016 83.2284 -163.9847 74.9064 -44.8492 75.562 -45.5469 -165.3025 56.7426 -63.6867 178.7751 166.6209 46.1916 -71.3466 -67.6167 171.9541 54.4158 -39.7866 -164.0816 77.2543 -154.758 80.947 -37.7171 78.879 -45.416 -164.0802 64.7791 -176.2891 -56.5685 -173.867 -54.9352 64.7854 -44.8953 74.0365 -166.2428 178.6042 -52.0613 63.5309 56.1982 -174.4673 -58.8751 -62.3945 66.9401 -177.4677 -176.7191 61.6851 -55.635 -55.8775 -177.4733 65.2066 63.689 -57.9068 -175.2269 -50.3634 -169.952 68.9135 -179.2579 61.1535 -59.981 64.6622 -54.9264 -176.0609 52.2466 -69.8803 173.3729 -177.9889 59.8841 -56.8627 -62.5956 175.2774 58.5306 47.6993 -134.2261 166.4964 -15.429 -73.7902 104.2844 163.6785 42.7552 -73.6057 44.7384 -76.1849 167.4542 -73.9847 165.092 48.7311 -56.2361 64.3609 -176.1417 63.4729 -175.9301 -56.4327 -176.7195 -56.1224 63.3749 -54.9075 67.722 -176.8112 65.4586 -171.9119 -56.4451 -177.8693 -55.2398 60.227 18.9743 -102.3298 140.0129 143.3758 22.0717 -95.5856 -95.3535 143.3424 25.6851 96.9358 -81.6006 -22.2036 159.26 -145.0225 36.4411 10.0243 129.7684 -110.2146 131.5167 -108.7392 11.2778 -108.8951 10.8489 130.8659 52.8769 -67.1193 176.4963 175.0035 55.0073 -61.3771 -68.0272 171.9766 55.5923 -50.3271 69.3416 -174.4165 131.5464 -108.7848 7.4571 -4.9814 178.0675 173.0344 -3.9166 -54.4188 -176.2348 65.4161 66.4945 -55.3215 -173.6706 -177.3614 60.8226 -57.5265 -149.9595 32.8007 -26.5433 156.2169 88.4421 -88.7976 178.7527 -3.9995 -4.1638 173.084 -180.0094 -60.3981 60.3762 62.7854 -177.6033 -56.829 -62.8354 56.7758 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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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0.01093 -0.08614 -0.09824 0.73147 0.30845 -0.72827 -0.16432 0.37928 -0.12916 0.11404 0.06454 -0.26777 0.08805 -0.02240 -0.07516 0.02376 0.05828 0.02269 -0.04241 -0.03959 -0.03784 -0.04786 0.04042 0.00371 -0.07861 -0.12512 0.13920 0.55249 -0.05231 0.09763 -0.02087 -0.01851 -0.06211 0.01359 0.02992 -0.00885 0.00554 -0.00326 -0.01512 0.03107 0.00676 0.00995 -0.00164 -0.00274 0.12350 -0.02209 0.00032 0.00113 0.01913 0.00009 0.00099 0.00678 0.00527 -0.00228 -0.00470 0.00660 -0.00044 0.00019 0.00007 0.00012 0.00006 0.00002 -0.00008 -0.00025 -0.00014 0.00017 -0.00030 0.00025 0.00023 -0.00178 -0.00415 0.00000 -0.00008 0.00014 -0.00004 0.00000 0.00024 0.00013 0.00031 0.00001 0.00002 0.00001 0.00023 0.00011 0.00002 0.00395 0.00009 0.00002 0.00008 0.00002 0.00005 0.00000 0.00004 0.00001 0.00003 0.00000 0.00007 0.00006 0.00002 0.00003 -0.00422 0.00141 0.00001 -0.00107 0.00066 -0.00352 0.00339 0.00008 -0.00248 0.00132 -0.00091 -0.00069 -0.00001 0.00090 0.00197 0.00520 0.02459 0.01159 -0.00617 0.00266 0.00061 -0.00436 -0.00060 0.00251 -0.00025 0.00161 -0.04210 0.00229 0.00191 -0.00148 0.00148 0.01205 -0.04339 -0.01059 -0.00169 0.00483 -0.00537 0.00587 -0.00684 0.04723 -0.04313 0.08259 0.04346 -0.00814 -0.02930 0.02340 -0.02336 0.01717 -0.03107 0.02592 0.07127 -0.01673 0.01452 -0.00192 0.02970 0.12725 0.01943 0.00486 -0.00416 -0.00603 -0.00036 0.00103 0.00287 0.00186 0.00148 0.00012 -0.00518 0.00383 0.00567 0.03873 0.00689 -0.00834 0.00012 -0.01656 0.00056 -0.05188 -0.00220 0.01520 0.05145 0.02994 -0.69820 -0.06408 0.29321 -0.05742 -0.13867 -0.04253 -0.04825 0.12560 0.00179 -0.13489 0.04756 -0.01021 -0.01439 -0.01774 0.05128 -0.35683 0.19363 -0.04496 -0.12937 0.00809 0.17253 0.06407 0.38665 -0.01782 -1.51479 0.48223 -0.35876 -0.28884 0.01585 0.42918 0.84127 -0.65097 -0.66753 -0.08614 0.13479 0.02331 0.32871 -0.06418 -0.07297 0.06968 -0.07177 -0.36163 -0.15525 0.00492 0.13132 -0.17015 0.39202 0.14160 0.12677 -0.11137 0.33676 0.16315 0.31193 -0.38364 -0.12482 0.02425 0.03764 0.06665 0.00622 -0.07553 0.12692 0.03186 0.02196 -0.13280 -0.02284 0.02615 0.06812 0.10710 0.11386 0.15832 -0.00861 0.01948 0.01337 -0.09192 -0.06792 0.02726 -0.01114 0.06628 -0.01208 0.10039 -0.11644 0.18052 0.12786 0.05743 0.24410 0.30887 -0.38744 0.13494 0.39059 0.06132 0.45852 0.12617 -0.10512 0.19941 -0.16597 -0.01477 -0.04238 0.11225 0.41272 0.18680 0.04702 0.02701 0.01549 -0.12006 -0.03008 -0.02024 0.05320 0.07628 0.13481 0.07470 -0.05648 -0.09477 -0.00732 -0.02337 0.09407 0.07921 -0.11327 0.08550 -0.00395 -0.14046 -0.02186 0.01326 0.05284 -0.09760 -0.01145 -0.00542 -0.10002 0.06721 -0.17672 0.10421 -0.08626 -0.18710 0.21124 -0.15714 -0.33261 0.71043 0.35648 -0.19761 0.23453 0.25542 0.21260 -0.33548 -0.77382 0.14489 0.15470 0.08859 -0.56459 0.14499 -0.31879 0.08801 -0.59920 0.67978 -0.12965 -0.15764 0.00446 0.08062 0.20265 -1.43720 -0.57477 1.17339 0.35545 -0.92228 0.20307 0.17259 -0.09135 -0.07940 0.05048 0.03070 0.00565 0.01093 0.02372 0.06554 0.00509 0.02754 -0.02599 0.02934 0.00493 0.07643 0.07845 0.16567 -0.11713 -0.20585 0.03462 -0.02890 -0.02207 0.00403 -0.03852 -0.02903 0.03707 0.00959 0.01677 -0.00482 -0.01542 0.00305 0.02560 0.00728 -0.01211 -0.00459 -0.07031 0.04718 -0.01499 0.00090 -0.09802 -0.00215 -0.00533 -0.06511 -0.05423 0.02422 0.05515 -0.09470 0.00940 -0.00667 -0.00169 -0.00379 0.00135 0.00040 -0.00004 -0.00303 -0.00123 0.00089 -0.00019 -0.00077 0.00135 -0.01546 0.00100 -0.00080 0.00448 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 58 H 1S 2S 59 H 1S 2S 1 4.7545 -1.0181 -1.4078 5.0620 -187.9997 -160.4602 -163.0953 -37.1102 12.8652 10.8904 -17.4813 10.0582 7.4231 -37.1102 12.8652 10.8904 543.6369 -14.1409 15.9114 29.0805 -23.1436 -84.4231 -2.1673 4.6125 -0.3218 3.5586 -16273.4796 -3422.3821 -864.5894 -1796.6839 458.2639 -85.0587 14.9403 -1.0662 -7.2608 -3156.0012 -2826.0491 -728.4052 359.0167 39.4768 8.7366 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 336.25499999999977 AuxInfo=1/0/N:27,19,16,26,17,13,12,14,21,11,24,18,9,25,22,15,23,6,4,7,10,20,8,5,2,1,3/CRV:11.2,14.2,15.3,16.3,17.3,22.3,25.1,26.1/rA:59O1O1OCCCCCCCCCCCC3CCCCC3CC3C3C2C2CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s7;s5;s5;s7s9;s4;s6;s10s12;s8;s5;s13s15;s8;s8;s1s10;s18;s15;s2s21s22;s20;s3s24;s3;s26;s4;s6;s7;s9;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s16;s17;s17;s18;s18;s19;s19;s19;s21;s21;s22;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3197089 0.0824507 0.0696402 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= 308 310 311 311 312 MxSgAt= 59 MxSgA2= 59. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 59 59 59 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 59 59 59 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 59 59 59 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 59 59 59 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 59 59 59 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 59 59 59 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 59 59 59 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 59 59 59 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 59 59 59 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 59 59 59 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 59 59 59 1.00e+00 60 F 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= 25651 NPrTT= 128934 LenC2= 20820 LenP2D= 63681. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 334 RedAO= T EigKep= 7.04D-04 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 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= 310 310 311 311 312 MxSgAt= 59 MxSgA2= 59. 1 Closed 1 0 1 -1157.15491222912 -1157.18408919887 -0.029176969752 -1157.52681730418 -0.342728105314 -1153.97475873526 3.552058568923 -1155.00364658542 -1.028887850156 -1157.47840072238 -2.474754136962 -1157.72991848702 -0.251517764644 -1157.75439257387 -0.024474086850 -1157.76752590637 -0.013133332492 -1157.76836783344 -0.000841927072 -1157.76849600187 -0.000128168430 -1157.76850233098 -0.000006329117 -1157.76862777603 -0.000125445050 -1157.76863854251 -0.000010766480 -1157.76863397902 0.000004563492 -1157.76863919927 -0.000005220251 -1157.76863938629 -0.000000187017 -1157.76863938816 -0.000000001865 -1157.76863938855 -0.000000000397 -1157.76863938866 -0.000000000103 -1157.76863938861 0.000000000044 -1157.76863939 21 1.153452074008e+03 -7.728670038369e+03 2.900608272085e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 357344 IEndB= 357344 NGot= 402653184 MDV= 402424371 LenX= 402424371 LenY= 402312374 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. 1.87057251e+00 -4.00542592e-01 -5.53889990e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.021918910 0.045128442 -0.044273540 -0.049952447 -0.022029103 0.025497867 -0.030327284 0.014006793 0.020305066 -0.009020303 0.002612138 -0.007426614 -0.004486858 -0.012716063 -0.003536073 -0.000177468 -0.004376840 0.008286870 0.002176896 0.003790857 -0.004873358 0.002883152 -0.007591515 0.003475016 -0.000692693 -0.001213167 -0.000968541 0.005098170 0.010099651 0.006195068 -0.003842897 0.001329256 -0.000639355 -0.005685424 0.006323015 0.002376861 0.005388313 0.002208946 -0.004022502 0.000822734 0.012460936 0.004931976 0.019109299 0.016405679 -0.005714035 -0.000873696 0.002150758 0.003143606 -0.003513130 -0.001408810 0.002749361 0.004274861 0.003041144 -0.002732204 -0.000295149 0.002108844 -0.004089151 -0.005265993 -0.038818376 0.032581919 0.005675500 -0.002343469 0.004783257 -0.007103152 -0.021679156 -0.000093212 0.023022410 0.024254840 -0.013662667 -0.034798470 0.047924949 -0.012544293 0.026713391 -0.055559677 0.024554699 0.041062270 -0.018475278 -0.028271506 -0.002725235 -0.004098168 0.007369088 0.001789709 -0.006157440 0.005265600 0.000310759 0.002236464 -0.008891403 -0.002117717 -0.000393548 0.008074114 0.001486664 -0.000013322 0.008277480 0.004912392 -0.004318689 -0.003495987 -0.002112547 -0.007633269 0.001672081 -0.000925750 0.000953197 -0.007876682 -0.002671216 -0.006636812 0.001060873 -0.004014760 0.004354417 0.003273033 -0.003021502 0.003002958 -0.005750736 0.002527260 0.006740811 -0.000006420 0.000818506 -0.002449325 0.007044062 0.006641012 -0.001473122 -0.004312571 0.002903147 0.001731567 0.004983316 0.002923052 0.005366539 0.000116824 0.005224885 -0.002563563 -0.001228233 -0.006865738 -0.002221764 -0.001242217 0.001222818 0.003248060 -0.008257688 -0.007195940 -0.000217153 0.001809313 0.002604027 0.000980996 0.006174910 0.005535074 -0.001231914 -0.003920227 0.001891958 0.006286386 -0.001879771 0.004592109 -0.004289486 -0.001646382 -0.005697957 -0.000925854 -0.000644947 -0.004714077 -0.005783307 -0.000438074 -0.002452039 -0.000218884 -0.007787323 -0.005354307 0.003680699 0.004011039 -0.004103815 0.002146583 -0.005574967 0.001417332 0.007060882 -0.001054403 0.004223162 -0.000558902 -0.004555043 0.004127864 0.001113471 0.004706589 -0.003290072 -0.005353301 -0.001309764 0.055559677 0.012714677 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1157.79441027074 -1157.79441694137 -0.000006670627 -1157.79441685624 0.000000085128 -1157.79441696112 -0.000000104881 -1157.79441697122 -0.000000010099 -1157.79441697216 -0.000000000936 -1157.79441697260 -0.000000000443 -1157.79441697258 0.000000000016 -1157.79441697 8 1.151779466308e+03 -7.672730484651e+03 2.873795633999e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 357344 IEndB= 357344 NGot= 402653184 MDV= 402424371 LenX= 402424371 LenY= 402312374 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.848442 -18.747869 -18.735797 -9.994797 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22.715996 22.725878 22.738042 22.751103 22.769376 22.791173 22.800220 41.480588 41.571620 41.572993 29.116455 29.116902 29.117315 15.956142 15.959603 15.952011 15.956575 15.954933 15.958324 15.952133 15.956364 15.958754 15.957917 15.955891 15.955906 15.956776 15.956872 15.952744 15.956880 15.956337 15.955262 15.955732 15.956649 15.956576 15.957323 15.957475 15.955437 2.655487 2.615824 2.620499 1.297042 1.352199 1.591787 1.404145 1.379532 1.723133 1.488459 1.506035 1.520121 1.472548 1.540877 1.381401 1.576212 1.444391 1.534055 1.478785 1.335330 1.468079 1.670882 1.484612 1.451412 1.230846 1.308275 1.095664 1.123132 1.114623 1.051925 1.072968 1.126514 1.648118 1.102445 1.039611 1.317198 1.064932 1.473125 1.379829 1.274085 1.422950 1.206874 1.120147 1.167352 1.555109 1.451606 1.665010 1.287704 1.201815 1.255344 1.177594 1.309153 1.371640 1.507889 1.261973 1.416300 1.354314 1.433087 1.262209 1.329189 1.253416 1.330471 1.369982 1.374115 1.192951 1.333802 1.515392 1.487591 1.539017 1.834698 1.493256 2.365862 2.326493 1.847859 2.017167 2.049962 1.810984 1.640891 1.450226 1.120925 1.242589 1.268256 1.129982 1.316908 1.167709 1.218274 1.122990 1.180231 1.036807 1.190392 1.360556 1.698546 1.104676 1.206624 1.292988 1.127356 1.323097 1.155841 1.211035 1.123730 1.184452 1.276633 1.363085 1.326714 1.298942 1.154689 1.223063 1.329513 1.219743 1.223042 1.253982 1.325522 1.203750 1.258983 1.432183 1.295476 1.294201 1.269797 1.445463 1.349879 1.296721 1.292594 1.368647 1.397631 1.415069 1.405512 1.409128 1.429666 1.371043 1.470793 1.468079 1.364334 1.335421 1.591591 1.446999 1.377729 1.511840 1.650885 1.728882 1.681632 1.555491 1.754045 1.663528 1.599897 1.605350 1.647463 1.419459 1.672258 1.933249 1.899110 1.629916 1.835943 1.957032 1.538163 1.747853 1.994800 2.020098 2.165048 1.942246 1.956909 1.960079 2.132196 2.410266 2.311348 2.235410 2.084906 2.241491 2.104452 2.101562 1.965247 2.159947 2.362690 2.268107 2.149139 1.734690 2.018844 2.396788 1.988322 1.920145 2.269844 2.187818 2.104013 2.255675 2.349137 2.243317 2.135212 2.157660 2.041624 2.015349 2.037490 2.368346 2.262057 2.172350 1.875471 2.047925 2.002470 2.049989 2.174960 1.905183 2.018791 2.171354 2.082954 2.141619 2.157002 2.082957 2.228606 2.134360 2.203187 2.446173 2.223402 2.486242 2.427554 2.689524 2.441048 2.506338 2.660866 2.759581 2.612307 2.831719 2.749299 2.874438 2.979879 2.537154 3.362017 2.883746 2.900240 2.975287 2.980385 2.913490 2.829669 2.775770 2.812814 2.799831 3.073508 2.989120 2.951910 2.975956 2.459651 2.922868 2.705815 2.653724 3.021474 2.886247 2.993293 3.022146 2.882325 3.016810 2.818239 2.838375 2.830114 2.685370 2.705765 2.746302 2.785767 2.852400 2.740104 2.944056 2.803883 2.695087 2.707298 2.725211 2.858383 2.815889 2.764833 2.857524 2.846376 2.841040 2.911717 2.986952 2.951144 2.880169 2.870700 3.366624 3.026348 3.104657 3.491649 3.260037 5.082209 5.208002 5.181752 57.389058 57.407213 57.404532 57.415932 57.407605 57.385481 57.406104 57.406843 57.402756 57.404604 57.394755 57.402236 57.404854 57.397706 57.379836 57.395352 57.394355 57.378783 57.388624 57.399279 57.399075 57.393967 57.408852 57.434492 105.842964 105.842942 105.841586 1.151779466308D+03 PT14053.500S Thu Jul 6 16:25:36 2017 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S|59 H 1S|2S 1.13247 0.85917 0.97409 0.85847 1.22864 1.14475 1.02127 0.37300 0.31878 0.27447 1.13247 0.85921 0.97346 0.84742 1.05917 1.31555 1.01945 0.24819 0.42105 0.33444 1.13228 0.85937 0.95361 0.86855 1.13484 1.13037 1.19654 0.25816 0.29940 0.34908 1.17429 0.81387 0.71870 0.60342 0.87350 0.87248 0.89163 0.03831 0.05410 0.10738 1.17435 0.81384 0.72322 0.51090 0.84358 0.88000 0.85952 -0.02346 -0.03842 -0.17634 1.17427 0.81389 0.71764 0.60482 0.87344 0.86391 0.90203 0.03202 0.05245 0.11676 1.17435 0.81393 0.71774 0.62097 0.84655 0.86335 0.89812 -0.00656 0.04052 0.14113 1.17433 0.81373 0.71493 0.62443 0.86217 0.86620 0.85653 -0.00063 -0.06145 -0.09882 1.17425 0.81405 0.72059 0.65566 0.88241 0.87915 0.91697 0.14209 0.11042 0.25539 1.17425 0.81386 0.72431 0.61767 0.87592 0.88939 0.89871 0.03249 0.08148 0.19061 1.17423 0.81408 0.71810 0.66048 0.85857 0.90894 0.91323 0.07449 0.21986 0.20650 1.17423 0.81414 0.72102 0.62896 0.86785 0.89146 0.92724 0.09772 0.14698 0.32117 1.17424 0.81412 0.72209 0.64284 0.86285 0.91802 0.90279 0.04595 0.22550 0.19258 1.17424 0.81415 0.72023 0.62789 0.87460 0.87008 0.93549 0.11397 0.11518 0.23990 1.17448 0.81374 0.76072 0.38079 0.89994 0.90796 0.74014 -0.15862 -0.15735 0.07859 1.17418 0.81420 0.72043 0.73797 0.93091 0.93369 0.86930 0.24126 0.26866 0.16417 1.17419 0.81409 0.72013 0.68900 0.90503 0.87814 0.92250 0.17923 0.13142 0.24389 1.17425 0.81413 0.72094 0.64729 0.87990 0.87395 0.92498 0.09695 0.12650 0.25802 1.17420 0.81418 0.72213 0.72755 0.93209 0.93139 0.86388 0.26261 0.25646 0.14949 1.17449 0.81369 0.79120 0.33055 0.89851 0.83840 0.78731 0.11245 0.11163 0.09160 1.17418 0.81409 0.72445 0.64132 0.87837 0.91560 0.92178 0.08196 0.20324 0.21763 1.17434 0.81388 0.74587 0.62378 0.91603 0.90675 0.82137 0.17627 0.20891 0.24181 1.17458 0.81385 0.79432 0.33564 0.82689 0.91991 0.74248 0.05214 0.05181 0.12045 1.17437 0.81379 0.73929 0.31008 0.86659 0.92149 0.82953 0.15350 0.16325 0.21550 1.17427 0.81392 0.74838 0.08651 0.87880 0.86528 0.85206 0.13576 0.09592 0.18064 1.17433 0.81419 0.75087 0.58444 0.82588 0.95419 0.84178 0.07635 0.10886 0.10802 1.17418 0.81435 0.72697 0.67584 0.92067 0.88710 0.93332 0.19304 0.14606 0.21076 0.52124 0.24266 0.52464 0.23254 0.51952 0.26979 0.51897 0.26954 0.51961 0.25546 0.51850 0.20030 0.52241 0.24784 0.52162 0.25119 0.52131 0.25869 0.52113 0.23500 0.52073 0.24549 0.51850 0.25609 0.51527 0.21641 0.52021 0.26322 0.51509 0.23141 0.51481 0.25237 0.51891 0.24956 0.51595 0.25481 0.51806 0.24396 0.51811 0.25863 0.51988 0.25699 0.51687 0.25677 0.51580 0.25229 0.51511 0.24665 0.51274 0.24229 0.51416 0.24082 0.51645 0.21306 0.51861 0.25538 0.51796 0.25162 0.51076 0.26753 0.51163 0.25281 0.51176 0.25414 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 O O O C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.185116 -0.210406 -0.182212 -0.147686 0.432819 -0.151235 -0.110094 0.248591 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0.26004 0.51442 0.22541 0.51704 0.26361 0.51744 0.25878 0.51680 0.27210 0.51583 0.25234 0.51601 0.25618 0.51343 0.26974 0.51014 0.22597 0.51595 0.27238 0.51176 0.23929 0.51093 0.26023 0.51492 0.26285 0.50962 0.26862 0.51394 0.25137 0.51350 0.26815 0.51578 0.27007 0.51291 0.26522 0.51211 0.25938 0.51169 0.25466 0.50875 0.24695 0.50802 0.26118 0.51126 0.23374 0.51341 0.25148 0.51333 0.24999 0.50523 0.27386 0.50739 0.25266 0.50746 0.25357 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 O O O C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.223269 -0.237682 -0.214472 -0.111925 0.387955 -0.148680 -0.097375 0.233617 -0.526593 -0.259587 -0.529142 -0.563122 -0.483049 -0.474146 0.540868 -0.834848 -0.641589 -0.493083 -0.812340 0.055143 -0.563311 -0.587333 0.178120 -0.170437 0.150220 -0.221174 -0.661641 0.213001 0.229393 0.200013 0.199814 0.225460 0.260173 0.219351 0.223780 0.211101 0.231837 0.227814 0.216831 0.263896 0.211671 0.248956 0.228843 0.222230 0.221761 0.234692 0.218349 0.214154 0.221874 0.228511 0.233651 0.244295 0.230802 0.254995 0.235112 0.236681 0.220917 0.239946 0.238971 0.00000 2.32424323e+00 -6.37010768e-01 -5.20116249e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.9076 -1.6191 -1.3220 6.2665 -180.3351 -161.8508 -163.1408 -46.8100 15.1287 10.8296 -11.8929 6.5914 5.3015 -46.8100 15.1287 10.8296 644.0282 -25.3321 19.9188 47.8136 -61.2024 -76.0812 6.7822 3.9108 0.3251 -4.0867 -15591.0277 -3761.1508 -850.4255 -2344.7140 635.6675 -254.6519 30.1743 83.3556 -4.4092 -3166.3486 -2797.4595 -780.4154 366.6049 96.4430 -25.1355 0 -1157.794417 7.681E-9 8.666E-6 -8.8420639,4.9005622,3.9415017,-34.8020758,11.2478508,8.0515076 C01 [X(C24H32O3)] 2.3242432 -0.6370108 -0.5201162 @ 0.000005263 0.000014238 -0.000009137 0.000003351 -0.000000781 -0.000003798 0.000040075 0.000029908 -0.000018474 0.000002302 -0.000002868 0.000015315 -0.000000509 0.000004983 -0.000012748 0.000004615 0.000002423 -0.000006192 -0.000009894 -0.000007472 0.000000463 0.000000319 0.000009127 0.000000006 0.000000712 0.000000070 0.000006917 -0.000001060 0.000011153 0.000001698 0.000005029 0.000005795 0.000000033 0.000005167 -0.000006833 -0.000014065 0.000000254 -0.000005329 0.000005466 -0.000002999 -0.000018453 -0.000000057 0.000002065 -0.000006551 -0.000005134 0.000007820 -0.000001352 0.000015864 0.000003859 -0.000017167 -0.000009060 -0.000005391 0.000000418 -0.000003017 0.000003222 -0.000003170 -0.000000263 -0.000019504 -0.000033708 0.000017537 -0.000007868 0.000005142 -0.000007936 -0.000018090 0.000013228 0.000013347 0.000014639 -0.000019259 -0.000010271 0.000010917 -0.000003783 -0.000005358 -0.000001280 -0.000007295 0.000010479 -0.000049526 0.000003794 0.000011315 0.000008382 0.000009801 -0.000013752 -0.000004202 0.000002068 -0.000004967 -0.000002356 -0.000001347 0.000004126 0.000003053 -0.000000814 -0.000001535 0.000000927 -0.000000240 -0.000002295 0.000002583 0.000000422 -0.000000877 -0.000003071 0.000006805 -0.000001185 0.000001274 -0.000002571 -0.000002862 0.000001493 -0.000002185 -0.000002242 -0.000007340 0.000002603 0.000004862 -0.000003422 0.000003802 0.000004146 0.000000082 0.000001247 -0.000001057 -0.000003567 -0.000000037 -0.000002294 -0.000002590 0.000008001 0.000006519 0.000005743 0.000004962 0.000002900 -0.000003541 0.000001639 -0.000002214 -0.000001965 0.000001393 -0.000000147 -0.000001271 0.000004589 -0.000004930 -0.000002930 0.000000606 0.000003856 -0.000002793 0.000002613 0.000002447 0.000002570 -0.000004793 0.000000747 0.000002710 -0.000000451 0.000000543 0.000000563 0.000000363 0.000001081 -0.000001928 -0.000000169 0.000001334 -0.000000150 -0.000000802 -0.000003590 0.000000914 -0.000003019 0.000001779 0.000004297 -0.000002785 0.000003098 0.000004759 -0.000003758 -0.000004468 0.000005311 0.000004535 0.000000142 0.000005210 -0.000001690 0.000006410 0.000000981 0.000004842 0.000002594 -0.000002135 -0.000000401 0.000006002 -0.000001077 -0.000001487 0.000002898 336.25499999999977 AuxInfo=1/0/N:27,19,16,26,17,13,12,14,21,11,24,18,9,25,22,15,23,6,4,7,10,20,8,5,2,1,3/CRV:11.2,14.2,15.3,16.3,17.3,22.3,25.1,26.1/rA:59O1O1OCCCCCCCCCCCC3CCCCC3CC3C3C2C2CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s7;s5;s5;s7s9;s4;s6;s10s12;s8;s5;s13s15;s8;s8;s1s10;s18;s15;s2s21s22;s20;s3s24;s3;s26;s4;s6;s7;s9;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s16;s17;s17;s18;s18;s19;s19;s19;s21;s21;s22;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000128687 EM64L-G09RevD.01 6-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 171 C1[X(C24H32O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 336.25499999999977 0 1 AuxInfo=1/0/N:27,19,16,26,17,13,12,14,21,11,24,18,9,25,22,15,23,6,4,7,10,20,8,5,2,1,3/CRV:11.2,14.2,15.3,16.3,17.3,22.3,25.1,26.1/rA:59O1O1OCCCCCCCCCCCC3CCCCC3CC3C3C2C2CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s7;s5;s5;s7s9;s4;s6;s10s12;s8;s5;s13s15;s8;s8;s1s10;s18;s15;s2s21s22;s20;s3s24;s3;s26;s4;s6;s7;s9;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s16;s17;s17;s18;s18;s19;s19;s19;s21;s21;s22;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20897.inp" -scrdir="/scratch/" chk=000128687-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 000128687 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 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| 0.000111 0.000026 0.055914 0.017007 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.906468e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2489.3610196429 334 776 334 100 100 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 59 59 59 1.00e+00 60 F C24H32O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 336.25499999999977 AuxInfo=1/0/N:27,19,16,26,17,13,12,14,21,11,24,18,9,25,22,15,23,6,4,7,10,20,8,5,2,1,3/CRV:11.2,14.2,15.3,16.3,17.3,22.3,25.1,26.1/rA:59O1O1OCCCCCCCCCCCC3CCCCC3CC3C3C2C2CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s7;s5;s5;s7s9;s4;s6;s10s12;s8;s5;s13s15;s8;s8;s1s10;s18;s15;s2s21s22;s20;s3s24;s3;s26;s4;s6;s7;s9;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s16;s17;s17;s18;s18;s19;s19;s19;s21;s21;s22;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3197090 0.0824507 0.0696402 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= 25651 NPrTT= 128934 LenC2= 20820 LenP2D= 63681. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 334 RedAO= T EigKep= 7.04D-04 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 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= 310 310 311 311 311 MxSgAt= 59 MxSgA2= 59. 1 Closed 1 0 1 -1157.20471388897 -1157.03446218713 0.170251701840 -1157.42079640278 -0.386334215650 -1156.63532236491 0.785474037873 -1157.75118266949 -1.115860304581 -1157.74407303383 0.007109635662 -1157.70268433308 0.041388700752 -1157.78963137428 -0.086947041199 -1157.79391808433 -0.004286710052 -1157.79411724877 -0.000199164439 -1157.79413644019 -0.000019191426 -1157.79442662119 -0.000290180995 -1157.79442546183 0.000001159362 -1157.79442383105 0.000001630778 -1157.79443607706 -0.000012246010 -1157.79443735326 -0.000001276203 -1157.79443737334 -0.000000020075 -1157.79443737511 -0.000000001775 -1157.79443737554 -0.000000000424 -1157.79443737549 0.000000000049 -1157.79443737542 0.000000000068 -1157.79443738 21 1.151779360191e+03 -7.672730419488e+03 2.873795602278e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 357904 IEndB= 357904 NGot= 402653184 MDV= 402423811 LenX= 402423811 LenY= 402311814 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 59. Will process 60 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652256 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= 690000000 NMat= 180 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 180 NMatS0= 180 NMatT0= 0 NMatD0= 180 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 180 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 179 vectors produced by pass 0 Test12= 2.34D-14 1.00D-09 XBig12= 4.88D+02 1.24D+01. AX will form 179 AO Fock derivatives at one time. 178 vectors produced by pass 1 Test12= 2.34D-14 1.00D-09 XBig12= 4.03D+02 4.45D+00. 177 vectors produced by pass 2 Test12= 2.34D-14 1.00D-09 XBig12= 1.23D+00 1.23D-01. 177 vectors produced by pass 3 Test12= 2.34D-14 1.00D-09 XBig12= 6.34D-04 1.68D-03. 96 vectors produced by pass 4 Test12= 2.34D-14 1.00D-09 XBig12= 5.78D-08 1.48D-05. 6 vectors produced by pass 5 Test12= 2.34D-14 1.00D-09 XBig12= 4.76D-12 1.35D-07. 2 vectors produced by pass 6 Test12= 2.34D-14 1.00D-09 XBig12= 3.12D-15 2.43D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 815 with 180 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 271.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 338.993 7.018 284.258 14.207 -5.462 190.592 493.858 -2.035 540.018 44.367 -57.679 367.872 (Enter /mnt/data/applications/G09/g09/l716.exe) PT17384.100S Thu Jul 6 17:39:37 2017 -18.84844 -18.74787 -18.73580 -9.99480 -9.98833 -9.98172 -9.97163 -9.92914 -9.92770 -9.92070 -9.91704 -9.91456 -9.90769 -9.90623 -9.90593 -9.90272 -9.90020 -9.89897 -9.89886 -9.89802 -9.89747 -9.89409 -9.89398 -9.89191 -9.88884 -9.88666 -9.87878 -1.02260 -0.94026 -0.92737 -0.79582 -0.77737 -0.73802 -0.73102 -0.72241 -0.70208 -0.69402 -0.68195 -0.66094 -0.65087 -0.63409 -0.61660 -0.60477 -0.60197 -0.57411 -0.57336 -0.55227 -0.53449 -0.52238 -0.51398 -0.49302 -0.49257 -0.47536 -0.45895 -0.44686 -0.44211 -0.43143 -0.42543 -0.41971 -0.41613 -0.40965 -0.40429 -0.39229 -0.38760 -0.38260 -0.37452 -0.37410 -0.37287 -0.36745 -0.36414 -0.35828 -0.35606 -0.35244 -0.34926 -0.34656 -0.34086 -0.33674 -0.33476 -0.33185 -0.32780 -0.32235 -0.31735 -0.31453 -0.30767 -0.30561 -0.30140 -0.29273 -0.28965 -0.28230 -0.27985 -0.27456 -0.26891 -0.26608 -0.25470 -0.24666 -0.24024 -0.22746 -0.22411 -0.19930 -0.18312 -0.08257 -0.08169 -0.01940 0.01233 0.02048 0.06203 0.06514 0.06859 0.07216 0.07915 0.08246 0.08413 0.09151 0.09359 0.09929 0.10317 0.10583 0.10921 0.11429 0.11589 0.11930 0.12397 0.13053 0.13316 0.13496 0.13606 0.13863 0.14147 0.14341 0.14401 0.14681 0.14980 0.15257 0.16048 0.16277 0.16785 0.16873 0.16990 0.17379 0.17640 0.17743 0.18353 0.18753 0.18949 0.20000 0.20106 0.20365 0.20921 0.21275 0.21501 0.21929 0.22292 0.22954 0.23309 0.23650 0.23838 0.24152 0.24730 0.24940 0.25062 0.25246 0.25475 0.25786 0.26086 0.26894 0.27522 0.28341 0.28692 0.29140 0.29759 0.30100 0.30458 0.30671 0.31288 0.31887 0.32336 0.33032 0.33585 0.33778 0.34084 0.34474 0.35219 0.35470 0.36461 0.36762 0.37353 0.38282 0.38656 0.39206 0.39624 0.39824 0.40587 0.41510 0.42073 0.42436 0.43300 0.43307 0.44486 0.44799 0.45354 0.45964 0.46493 0.46856 0.47410 0.48004 0.48571 0.49198 0.50040 0.50312 0.51641 0.52409 0.52834 0.53439 0.53689 0.54528 0.54675 0.55702 0.57012 0.57484 0.58183 0.58887 0.60108 0.60616 0.62022 0.62228 0.63779 0.64351 0.66273 0.66797 0.67329 0.69592 0.71574 0.73066 0.74572 0.76395 0.78616 0.78992 0.79936 0.81259 0.82201 0.82984 0.83900 0.84265 0.85174 0.86438 0.87614 0.88175 0.88654 0.89168 0.89766 0.92047 0.93024 0.94886 0.95001 0.95726 0.96008 0.96611 0.97474 0.98709 0.98751 1.01201 1.01735 1.02524 1.02913 1.03641 1.04691 1.06282 1.06486 1.07442 1.08263 1.08888 1.09741 1.11022 1.11353 1.12352 1.12587 1.13059 1.14080 1.14278 1.17064 1.17539 1.18276 1.19137 1.20169 1.20253 1.22867 1.23848 1.25664 1.27019 1.27612 1.28277 1.31106 1.32151 1.32959 1.34189 1.35446 1.38036 1.40569 1.44249 1.47215 1.49123 1.55703 1.63534 1.64948 1.71282 1.71956 1.74783 22.34392 22.39820 22.45957 22.49786 22.54381 22.58492 22.59803 22.60195 22.60680 22.61084 22.62984 22.64061 22.64670 22.67106 22.67797 22.68518 22.69256 22.71599 22.72588 22.73804 22.75110 22.76937 22.79117 22.80022 41.48059 41.57162 41.57299 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 O O O C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.223271 -0.237686 -0.214469 -0.111898 0.387954 -0.148799 -0.097299 0.233632 -0.526495 -0.259612 -0.529207 -0.563148 -0.483032 -0.474161 0.540797 -0.834862 -0.641594 -0.493002 -0.812299 0.055139 -0.563370 -0.587370 0.178153 -0.170435 0.150224 -0.221176 -0.661638 0.213009 0.229405 0.200007 0.199796 0.225454 0.260176 0.219359 0.223783 0.211101 0.231843 0.227824 0.216840 0.263902 0.211680 0.248959 0.228844 0.222223 0.221774 0.234694 0.218334 0.214148 0.221877 0.228504 0.233647 0.244302 0.230815 0.254996 0.235112 0.236684 0.220916 0.239945 0.238970 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 27 O O O C C C C C C C C C C C C C C C C C C C C C C C C -0.223271 -0.237686 -0.214469 0.101111 0.387954 0.080606 0.102708 0.233632 -0.101245 0.000564 -0.086065 -0.120204 -0.038367 0.001421 0.540797 -0.134836 -0.185126 -0.060520 -0.128271 0.055139 -0.088253 -0.332374 0.178153 -0.170435 0.150224 0.250620 0.038193 0.00000 2.33885119e+00 6.00748578e-01 4.96902660e-01 3.38992943e+02 7.01789614e+00 2.84258043e+02 1.42068337e+01 -5.46197950e+00 1.90592137e+02 -13.0798 -6.4153 -0.0032 -0.0013 -0.0008 3.7852 16.5997 18.9431 31.3218 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.9663 18.6865 31.3064 44.4562 48.1503 55.4986 67.3651 90.3521 105.6735 117.1875 145.5802 149.0971 163.9352 174.1170 195.3882 198.9244 204.5709 218.4385 226.1818 235.3429 252.4556 263.0165 270.7503 280.1447 292.2842 306.9350 317.6686 351.7454 366.5440 387.5496 400.3570 417.6658 427.7383 438.3996 449.8221 464.5375 469.8904 498.6445 507.9390 526.5212 530.8652 554.3344 566.1777 601.0788 632.4831 646.2892 669.8040 684.5666 732.8081 740.2019 745.0453 773.8555 802.2325 803.0978 807.7084 830.8420 839.8827 854.2804 871.6146 884.4405 903.2911 913.9487 924.8393 936.2717 952.2012 956.4455 969.2448 992.5157 998.5829 1002.7047 1008.3109 1024.1948 1028.0802 1031.3751 1046.0463 1059.3484 1074.2970 1079.3988 1093.8209 1113.5337 1114.8844 1116.0576 1120.6675 1123.6841 1126.2533 1135.3354 1158.2893 1174.6346 1183.1036 1186.0901 1197.0359 1202.3607 1211.8416 1229.9153 1234.4168 1241.1534 1247.6733 1251.6843 1265.5128 1268.9844 1278.2790 1280.5224 1288.3170 1297.8078 1304.0274 1320.6990 1323.4420 1327.0445 1331.5899 1337.0647 1337.4207 1344.6540 1349.1950 1352.7009 1353.1261 1361.6750 1370.5833 1391.0545 1398.0101 1403.5688 1439.8069 1453.8231 1457.2355 1459.5535 1463.8922 1467.5348 1469.5897 1471.0252 1473.3426 1478.2672 1481.8230 1482.3985 1485.5412 1491.5883 1492.8854 1545.4698 1583.6874 1622.5322 2253.9656 2906.9897 2912.7978 2952.3440 2959.5285 2963.0643 2972.5910 2973.3751 2977.4077 2985.2947 2986.3226 2988.4133 2990.3864 2992.3658 3001.9111 3012.3607 3014.5824 3027.8313 3035.8108 3039.7915 3041.5784 3048.0507 3050.4655 3060.5752 3073.8850 3076.3514 3078.8455 3081.1496 3082.4273 3089.5876 3098.3784 3116.9176 3117.3194 4.0436 4.7299 5.4830 3.0243 2.8248 2.8636 5.0911 4.6557 3.4156 3.9668 2.0329 5.8490 2.0543 3.2108 2.0456 1.6620 2.6765 2.1744 2.3887 1.1640 2.1924 2.6241 3.1677 2.6314 2.7535 3.5705 3.0289 2.5861 3.1163 2.7217 4.2641 3.3466 3.8038 8.8399 3.4532 3.9570 4.4983 3.6091 2.9376 2.8425 2.5977 2.8860 3.8811 5.0527 3.6671 3.8504 3.3186 3.1761 3.3365 3.2917 3.0355 2.1723 2.6186 1.0908 2.3060 1.9749 2.1926 2.1533 2.4374 1.5445 1.9233 1.9794 1.7683 1.9931 2.0974 2.0042 2.3321 2.1605 2.0373 2.9053 2.4807 1.8667 2.0111 1.8458 2.1197 2.7860 2.3769 2.7738 1.6632 2.0631 2.2733 2.1494 1.3761 1.8846 1.9823 1.6690 2.4342 1.3991 1.8441 1.8633 2.2114 1.5216 1.2039 1.3508 1.7001 1.4863 1.1703 1.4506 1.5676 1.5699 1.8170 1.5746 1.3962 1.7060 1.3751 1.4938 1.5054 1.4411 1.4587 1.5676 1.4535 2.1198 1.4138 1.4541 1.4035 1.5362 1.5523 1.2099 1.2068 1.2525 1.0790 1.0871 1.0798 1.0382 1.0864 1.0826 1.0874 1.0812 1.0730 1.0825 1.0549 1.0623 1.0574 1.0681 1.0825 7.7779 10.0108 7.7203 11.9053 1.0812 1.0806 1.0661 1.0629 1.0737 1.0676 1.0684 1.0608 1.0473 1.0574 1.0589 1.0617 1.0531 1.0362 1.0573 1.0640 1.0964 1.0955 1.0994 1.1000 1.1002 1.0994 1.0952 1.0978 1.0989 1.1029 1.1088 1.0990 1.0987 1.0982 1.0911 1.1036 0.0006 0.0010 0.0032 0.0035 0.0039 0.0052 0.0136 0.0224 0.0225 0.0321 0.0254 0.0766 0.0325 0.0574 0.0460 0.0387 0.0660 0.0611 0.0720 0.0380 0.0823 0.1070 0.1368 0.1217 0.1386 0.1982 0.1801 0.1885 0.2467 0.2408 0.4027 0.3440 0.4100 1.0010 0.4117 0.5031 0.5852 0.5287 0.4465 0.4643 0.4313 0.5225 0.7330 1.0756 0.8643 0.9476 0.8772 0.8770 1.0557 1.0626 0.9928 0.7664 0.9929 0.4145 0.8864 0.8032 0.9113 0.9259 1.0910 0.7118 0.9246 0.9742 0.8911 1.0294 1.1205 1.0802 1.2908 1.2539 1.1969 1.7210 1.4860 1.1537 1.2524 1.1568 1.3665 1.8421 1.6163 1.9041 1.1724 1.5072 1.6648 1.5774 1.0183 1.4020 1.4815 1.2675 1.9242 1.1374 1.5209 1.5444 1.8669 1.2960 1.0417 1.2039 1.5263 1.3490 1.0734 1.3390 1.4791 1.4895 1.7493 1.5212 1.3653 1.6929 1.3777 1.5352 1.5535 1.4953 1.5239 1.6512 1.5318 2.2583 1.5163 1.5676 1.5141 1.6782 1.7180 1.3794 1.3897 1.4537 1.3179 1.3538 1.3510 1.3030 1.3717 1.3737 1.3837 1.3784 1.3724 1.3938 1.3647 1.3754 1.3749 1.4002 1.4214 10.9455 14.7931 11.9749 35.6357 5.3834 5.4020 5.4747 5.4853 5.5543 5.5580 5.5654 5.5404 5.4993 5.5560 5.5715 5.5937 5.5556 5.5015 5.6528 5.6971 5.9221 5.9483 5.9852 5.9959 6.0222 6.0273 6.0443 6.1115 6.1272 6.1596 6.2020 6.1520 6.1794 6.2118 6.2454 6.3188 0.8669 0.7189 2.5227 0.7809 3.6917 2.2417 2.0086 2.6472 2.6087 0.6935 0.1828 1.7205 1.7070 0.7335 0.0741 0.1818 0.4549 0.3327 0.1670 0.3529 0.9661 1.1207 2.8726 1.4530 0.1318 5.1508 2.7327 0.1652 2.3701 1.0703 1.1512 0.4314 0.4602 4.3583 3.6091 4.1342 8.6064 1.3906 5.3829 0.3057 0.3086 7.7797 2.9161 1.2859 5.9237 0.8718 2.5590 5.8729 0.6892 8.0881 8.2042 4.3981 41.7440 4.6427 8.6754 5.4614 0.1168 38.6755 79.6240 42.7821 22.4912 2.7989 2.5831 11.1840 19.7563 11.3482 7.5833 0.7512 65.2639 94.7900 77.4355 2.3529 2.8620 0.7898 43.8169 117.6011 3.7523 21.3763 13.8406 20.6847 2.8909 8.1343 7.1070 2.6542 2.5770 3.7810 2.7995 4.5905 7.3731 26.1711 13.0431 22.9607 17.1067 14.8583 8.8236 31.2798 0.0110 2.8402 14.5837 3.5618 26.1813 11.6989 0.7046 1.3397 1.0781 0.7040 15.0310 6.1807 2.7309 4.4208 6.7658 8.3333 0.4314 8.7596 1.1977 36.3664 20.5913 14.4494 31.3680 42.7584 18.2446 20.2616 3.4230 13.5468 9.2178 9.0092 6.8225 9.2310 7.7688 6.9488 6.9537 10.5315 4.3446 15.3855 5.7153 135.8402 163.0947 210.1191 689.8598 4.7032 21.2541 16.0293 28.8165 8.9990 25.6080 13.9561 46.3098 25.9426 1.4220 7.5172 39.7045 47.9737 12.1648 23.6085 33.7017 29.3638 41.7568 4.0151 89.2564 28.9003 30.7440 23.4170 37.8100 36.1999 36.6209 7.1797 25.9708 21.1585 21.1574 11.1699 35.5132 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.04 0.08 0.12 -0.01 0.02 -0.01 0.09 -0.02 -0.07 0.01 0.03 -0.01 -0.02 0.02 0.05 -0.01 0.00 -0.03 -0.02 0.00 0.03 -0.04 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