Gaussian 09 GINC-KIMIK2072 CBGUSER 000102180 EM64L-G09RevD.01 27-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 331.2320031999998 0 1 AuxInfo=1/0/N:22,25,17,19,15,12,24,21,14,23,10,16,20,26,9,5,18,7,11,6,13,8,1,3,4,2/CRV:7.3,8.3,10.3,13.3,14.3,17.3,24.1,25.1/rA:55FOO1O1CCCCCCCCCCCCCC3CC3C3CC3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s7;s6;s6;s2s8s10;s5;s8;s7;s9s12;s14;s6;s13s16;s13;s3s9;s13;s16;s18;s21;s20;s4s23s24;s5;s7;s9;s10;s10;s11;s12;s12;s14;s14;s15;s15;s16;s17;s17;s17;s19;s19;s19;s21;s2;s22;s22;s22;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27979.inp" -scrdir="/scratch/" chk=000102180.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 000102180 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 19 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 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 18.9984033 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 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 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 12 12 12 13 13 13 14 14 14 15 15 16 16 16 17 17 17 18 19 19 19 20 21 21 22 22 22 23 23 24 24 25 25 25 8 11 47 20 26 6 7 12 27 9 10 17 8 14 28 11 13 15 20 29 11 30 31 32 15 33 34 18 19 21 16 35 36 37 38 18 22 39 40 41 42 23 43 44 45 25 24 46 48 49 50 26 51 26 52 53 54 55 1.3862 1.4195 0.968 1.2301 1.2265 1.5421 1.535 1.5255 1.1032 1.547 1.5379 1.5513 1.5653 1.5389 1.0941 1.5598 1.5791 1.5445 1.4975 1.0988 1.5459 1.0978 1.096 1.0954 1.5396 1.0947 1.0958 1.5433 1.547 1.5225 1.535 1.0973 1.0987 1.0949 1.0965 1.5269 1.5352 1.0973 1.0955 1.096 1.0885 1.3448 1.0937 1.0955 1.0984 1.5047 1.3353 1.088 1.0957 1.0958 1.0954 1.4779 1.0838 1.4711 1.0836 1.0928 1.0908 1.0939 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 6 6 6 7 7 12 5 5 5 9 9 10 5 5 5 8 8 14 1 1 1 7 7 11 6 6 6 15 15 20 6 6 6 11 11 30 2 2 2 8 8 10 5 5 5 15 15 33 8 8 8 18 18 19 7 7 7 16 16 35 9 9 9 12 12 37 14 14 14 18 18 22 6 6 6 40 40 41 13 13 16 13 13 13 43 43 44 3 3 9 13 13 24 16 16 16 48 48 49 18 18 26 21 21 26 20 20 20 53 53 54 4 4 23 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 47 7 12 27 12 27 27 9 10 17 10 17 17 8 14 28 14 28 28 7 11 13 11 13 13 15 20 29 20 29 29 11 30 31 30 31 31 8 10 32 10 32 32 15 33 34 33 34 34 18 19 21 19 21 21 16 35 36 35 36 36 12 37 38 37 38 38 18 22 39 22 39 39 40 41 42 41 42 42 16 23 23 43 44 45 44 45 45 9 25 25 24 46 46 48 49 50 49 50 50 26 51 51 26 52 52 53 54 55 54 55 55 23 24 24 109.4192 113.21 103.312 108.2446 119.3859 106.4561 105.6271 99.1674 107.6904 113.8642 114.5091 110.3662 110.824 108.9383 110.3802 109.4275 111.2831 109.8584 106.9253 105.7189 104.4317 105.5553 112.0123 111.9291 116.1167 104.1618 114.4042 110.3559 112.5467 107.3312 107.8307 112.9431 109.5347 109.8565 108.2877 109.065 106.9662 111.5013 109.6994 106.5834 113.5805 109.2088 105.8794 103.6527 112.3047 111.4051 111.22 110.5218 107.7573 107.5669 114.1017 109.704 108.249 111.6034 105.6724 112.5002 109.2177 109.7606 108.9482 109.7055 106.5252 106.3425 114.2081 109.5925 109.8866 110.205 106.6189 109.1217 109.1464 108.4747 116.3376 107.8558 105.6189 112.0746 110.8401 114.1679 106.8586 104.803 107.6404 114.8675 122.4066 122.7043 112.9698 112.6199 110.8007 107.5384 106.7384 105.7379 121.64 121.6323 116.7277 125.5757 117.4724 116.9354 111.7901 110.4514 111.1454 107.4931 108.5696 107.2093 122.3013 122.5413 115.1516 120.241 121.4415 118.3149 109.8314 110.282 109.4036 110.2853 108.3631 108.6356 121.0936 121.0415 117.8648 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 47 47 47 7 7 7 12 12 12 27 27 27 6 6 6 12 12 12 27 27 27 6 6 6 7 7 7 27 27 27 5 5 5 10 10 10 17 17 17 5 5 5 9 9 9 17 17 17 5 5 5 9 9 9 10 10 10 5 5 5 14 14 14 28 28 28 5 5 5 8 8 8 28 28 28 1 1 1 7 7 7 13 13 13 1 1 1 7 7 7 11 11 11 6 6 6 20 20 20 29 29 29 6 6 15 15 29 29 6 6 6 30 30 30 31 31 31 5 5 5 33 33 33 34 34 34 8 8 19 19 21 21 8 8 8 18 18 18 21 21 21 8 8 18 18 19 19 7 7 7 35 35 35 36 36 36 14 14 22 22 39 39 14 14 14 18 18 18 39 39 39 13 13 16 16 3 3 3 9 9 9 13 13 46 46 18 18 51 51 21 21 52 52 2 2 2 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 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 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 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 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 18 18 18 18 20 20 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 11 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 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 17 17 17 17 17 17 17 17 17 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 20 20 20 20 20 20 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 22 22 22 22 22 22 22 22 22 23 23 23 23 25 25 25 25 25 25 24 24 24 24 26 26 26 26 26 26 26 26 8 10 32 9 10 17 9 10 17 9 10 17 8 14 28 8 14 28 8 14 28 15 33 34 15 33 34 15 33 34 15 20 29 15 20 29 15 20 29 11 30 31 11 30 31 11 30 31 40 41 42 40 41 42 40 41 42 1 11 13 1 11 13 1 11 13 16 35 36 16 35 36 16 35 36 2 10 32 2 10 32 2 10 32 18 19 21 18 19 21 18 19 21 12 37 38 12 37 38 12 37 38 3 25 3 25 3 25 2 8 32 2 8 32 2 8 32 9 37 38 9 37 38 9 37 38 16 23 16 23 16 23 43 44 45 43 44 45 43 44 45 24 46 24 46 24 46 18 22 39 18 22 39 18 22 39 13 23 13 23 13 23 48 49 50 48 49 50 48 49 50 26 51 26 51 53 54 55 53 54 55 26 52 26 52 4 24 4 24 4 23 4 23 33.309 -93.3985 152.4055 178.7757 -61.717 61.5904 48.2265 167.7338 -68.9589 -63.4561 56.0513 179.3586 60.3384 -177.1924 -59.7833 -177.7234 -55.2542 62.155 -58.4682 64.001 -178.5898 -37.1725 -157.321 81.6895 -163.9016 75.9499 -45.0396 76.4213 -43.7272 -164.7167 -40.5387 -163.8193 74.379 -154.8606 81.8589 -39.9428 79.2656 -44.0149 -165.8166 55.1471 -65.633 177.1519 164.3676 43.5875 -73.6276 -69.9975 169.2224 52.0073 72.2083 -168.5014 -46.7504 -38.2825 81.0078 -157.2412 -166.2066 -46.9163 74.8347 61.5737 -51.5704 176.0062 -60.3498 -173.494 54.0827 -178.5711 68.2847 -64.1387 -175.7759 63.1198 -53.3227 -54.6928 -175.7972 67.7604 65.2811 -55.8233 -172.2657 169.6215 -65.8196 52.0992 -76.4385 48.1204 166.0391 53.8643 178.4233 -63.658 60.9959 -178.9074 -60.5772 -53.5371 66.5595 -175.1103 176.1205 -63.7828 54.5474 18.7909 -102.5742 137.896 143.2729 21.9078 -97.622 -98.2456 140.3892 20.8594 88.1197 -91.9939 -30.5178 149.3685 -148.7058 31.1806 74.8883 -50.6365 -170.4644 -163.6244 70.8508 -48.977 -47.5602 -173.0849 67.0872 11.1109 135.2001 -107.5926 131.9941 -103.9167 13.2906 -108.3575 15.7317 132.939 57.1293 -121.2213 -66.6093 115.0402 177.5096 -0.8409 -45.8867 76.1982 -165.5978 73.8267 -164.0884 -45.8844 -166.493 -44.4081 73.7959 119.8643 -61.6683 0.745 179.2124 -116.7012 61.7662 55.2172 -176.6537 -62.0408 176.4756 -55.3952 59.2176 -67.2671 60.8621 175.475 -58.2396 120.1054 177.7751 -3.8799 59.4092 -122.2458 -60.9486 58.6934 177.5618 63.024 -177.334 -58.4656 -177.3951 -57.753 61.1153 0.2894 179.3679 -177.9321 1.1464 124.4061 -113.8455 5.5839 -55.4802 66.2681 -174.3025 -0.0724 179.316 -178.5471 0.8412 -179.7069 0.4568 1.1513 -178.685 179.5956 -0.568 0.1883 -179.9753 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 23005 NPrTT= 116073 LenC2= 20272 LenP2D= 63707. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 4.89D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 330 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00087 0.00256 0.00269 0.00291 0.00306 0.00435 0.00483 0.00576 0.00599 0.00671 0.00698 0.00794 0.01245 0.01394 0.01480 0.01642 0.01707 0.01945 0.02066 0.02177 0.02210 0.02342 0.02821 0.02875 0.03099 0.03381 0.03614 0.03838 0.04019 0.04198 0.04277 0.04335 0.04387 0.04655 0.04690 0.04794 0.04847 0.04905 0.05029 0.05135 0.05197 0.05332 0.05370 0.05400 0.05429 0.05489 0.05574 0.05594 0.05684 0.05782 0.05916 0.06174 0.06586 0.06744 0.06924 0.07017 0.07084 0.07142 0.07272 0.07398 0.07813 0.08024 0.08374 0.08468 0.08563 0.09228 0.09398 0.10005 0.11698 0.12306 0.13190 0.13637 0.14324 0.15472 0.15702 0.15721 0.15893 0.15984 0.15995 0.16000 0.16000 0.16000 0.16000 0.16007 0.16033 0.16082 0.16116 0.16185 0.16251 0.16443 0.16573 0.17433 0.17671 0.19276 0.19449 0.20997 0.21425 0.22427 0.22868 0.23103 0.24581 0.24962 0.25059 0.25481 0.25524 0.26527 0.26684 0.27019 0.27372 0.27742 0.28012 0.28432 0.28497 0.28594 0.28727 0.29023 0.29320 0.29635 0.29991 0.30659 0.31761 0.32297 0.32820 0.33323 0.33792 0.33844 0.33892 0.33923 0.33977 0.33996 0.34065 0.34121 0.34131 0.34146 0.34158 0.34163 0.34188 0.34202 0.34232 0.34261 0.34321 0.34355 0.34429 0.34464 0.34521 0.34672 0.34898 0.34973 0.35106 0.35344 0.35539 0.35624 0.38067 0.43803 0.53264 0.53706 0.58143 0.86421 0.91409 RFO step: Lambda=-5.16747596D-07. 1 2 3 0.00162627 0.00000308 0.00000000 0.00000253 0.00000013 0.00000013 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 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 2.83732 2.78628 1.86817 2.38572 2.41265 2.95487 2.91847 2.92105 2.10054 2.99710 2.92587 2.94000 2.93398 2.92709 2.09574 2.96203 2.99352 2.96106 2.89461 2.09499 2.93025 2.09211 2.09330 2.08473 2.96060 2.08546 2.09197 2.90681 2.97434 2.87190 2.94366 2.09064 2.09221 2.08563 2.08660 2.88464 2.91345 2.10170 2.08365 2.09198 2.09118 2.58393 2.08485 2.07912 2.08610 2.87808 2.57123 2.07460 2.08906 2.08855 2.08735 2.79315 2.06897 2.79998 2.07133 2.09384 2.08935 2.08054 1.91462 1.98333 1.81398 1.84893 2.07849 1.85208 1.87309 1.72737 1.87950 1.96725 2.00448 1.91194 1.96152 1.91281 1.93870 1.90895 1.92891 1.88011 1.89323 1.83276 1.76031 1.82432 2.02469 1.96545 2.01893 1.81027 1.99286 1.85864 1.98628 1.92329 1.88788 1.98114 1.89776 1.95819 1.87615 1.87148 1.87462 1.96838 1.96138 1.81590 1.97368 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0.00050 0.00002 0.00086 0.00019 0.00091 0.00180 0.00132 0.00097 0.00186 0.00138 0.00089 0.00178 0.00130 0.00031 0.00049 0.00030 0.00048 0.00014 0.00032 -0.00008 0.00002 -0.00013 -0.00020 -0.00010 -0.00024 -0.00015 -0.00005 -0.00020 -0.00060 -0.00057 -0.00035 -0.00032 -0.00048 -0.00045 -0.00049 -0.00074 -0.00091 -0.00039 -0.00064 -0.00081 -0.00054 -0.00079 -0.00096 -0.00004 -0.00023 0.00024 0.00006 0.00035 0.00016 0.00028 0.00035 0.00025 0.00010 0.00018 0.00007 0.00023 0.00031 0.00020 0.00011 -0.00003 0.00030 0.00016 -0.00543 -0.00458 -0.00426 -0.00485 -0.00400 -0.00368 -0.00005 0.00005 -0.00008 0.00002 -0.00062 -0.00052 -0.00049 -0.00039 0.00059 0.00049 0.00049 0.00039 2.83810 2.78712 1.86799 2.38563 2.41266 2.95476 2.91866 2.92083 2.10047 2.99763 2.92579 2.94010 2.93375 2.92706 2.09561 2.96122 2.99364 2.96046 2.89417 2.09500 2.93031 2.09210 2.09333 2.08467 2.96037 2.08549 2.09198 2.90669 2.97414 2.87199 2.94388 2.09064 2.09216 2.08560 2.08671 2.88443 2.91343 2.10162 2.08373 2.09194 2.09108 2.58390 2.08473 2.07910 2.08619 2.87805 2.57114 2.07461 2.08906 2.08857 2.08737 2.79304 2.06889 2.79994 2.07126 2.09383 2.08915 2.08068 1.91424 1.98342 1.81370 1.84908 2.07832 1.85211 1.87334 1.72705 1.87958 1.96729 2.00465 1.91166 1.96176 1.91293 1.93840 1.90897 1.92893 1.88024 1.89325 1.83238 1.76000 1.82400 2.02471 1.96565 2.01947 1.81025 1.99236 1.85866 1.98687 1.92315 1.88789 1.98126 1.89781 1.95821 1.87620 1.87150 1.87432 1.96761 1.96102 1.81634 1.97430 1.84732 1.88420 1.80928 1.96109 1.93338 1.95352 1.93683 1.87102 1.86899 1.95716 1.92311 1.89866 1.97488 1.84270 1.99248 1.90340 1.89732 1.89819 1.89439 1.87461 1.86159 1.91233 1.92117 1.95117 1.94534 1.87263 1.91450 1.92577 1.86653 2.00413 1.87301 1.87378 1.94843 1.93793 1.96193 1.84760 1.86379 1.89895 2.01722 2.11748 2.14848 1.96155 1.91963 1.89488 1.89257 1.88442 1.91007 2.12268 2.11608 2.04443 2.16518 2.01516 2.10068 1.94326 1.91953 1.95090 1.88099 1.88691 1.87969 2.15540 2.11882 2.00896 2.11882 2.12888 2.03543 1.90912 1.94260 1.92938 1.85966 1.89930 1.92201 2.12448 2.12449 2.03415 1.67665 -0.57918 -2.61309 3.12095 -1.07137 1.10252 0.83589 2.92675 -1.18255 -1.13557 0.95529 3.12918 0.97904 3.11540 -1.07869 3.12488 -1.02195 1.06715 -1.04584 1.09052 -3.10357 -0.63366 -2.74615 1.44485 -2.86119 1.30950 -0.78268 1.32026 -0.79223 -2.88442 -0.71178 -2.88355 1.31770 -2.70729 1.40413 -0.67780 1.34909 -0.82268 -2.90461 0.97729 -1.11005 3.10251 2.88208 0.79474 -1.27589 -1.19991 2.99593 0.92530 1.29292 -2.93297 -0.80109 -0.61154 1.44576 -2.70555 -2.86214 -0.80484 1.32703 1.12460 -0.80084 3.09876 -1.01739 -2.94283 0.95677 -3.08303 1.27472 -1.10886 -3.02952 1.12682 -0.91203 -0.90246 -3.02931 1.21503 1.15522 -0.97163 -3.01048 2.81322 -1.22101 0.83865 -1.50244 0.74652 2.80617 0.85774 3.10670 -1.11683 0.99753 3.07898 -1.15713 -0.98176 1.09968 -3.13642 2.91544 -1.28630 0.76078 0.34546 -1.76946 2.45838 2.52077 0.40585 -1.64949 -1.63810 2.53017 0.47482 1.51732 -1.62350 -0.55678 2.58558 -2.70052 0.44184 1.41501 -0.83734 -2.87537 -2.76856 1.26227 -0.77575 -0.75784 -3.01019 1.23497 0.16958 2.25957 -1.92785 2.28716 -1.90603 0.18973 -1.90656 0.18344 2.27920 1.00142 -2.14029 -1.11734 2.02413 3.12382 -0.01788 -0.96269 1.14769 -3.04600 1.10125 -3.07156 -0.98205 -3.05728 -0.94690 1.14260 2.11533 -1.09706 0.02364 3.09444 -2.05102 1.01978 0.88336 3.10807 -1.14250 3.01307 -1.04540 0.98722 -1.23575 0.98897 3.02159 -0.95963 2.18208 -3.13978 0.00193 1.06212 -2.07936 -1.10171 0.98204 3.06907 1.07252 -3.12691 -1.03988 -3.12981 -1.04605 1.04098 0.01888 -3.12784 -3.12284 0.01363 1.91103 -2.32186 -0.18004 -1.23133 0.81896 2.96079 -0.02924 3.10044 -3.09674 0.03294 3.13236 -0.02166 -0.00440 3.12476 -3.12774 0.02628 0.02516 -3.10401 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000185 0.000024 0.009924 0.001626 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.065794e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 1 2 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 12 12 12 13 13 13 14 14 14 15 15 16 16 16 17 17 17 18 19 19 19 20 21 21 22 22 22 23 23 24 24 25 25 25 8 11 47 20 26 6 7 12 27 9 10 17 8 14 28 11 13 15 20 29 11 30 31 32 15 33 34 18 19 21 16 35 36 37 38 18 22 39 40 41 42 23 43 44 45 25 24 46 48 49 50 26 51 26 52 53 54 55 1.5014 1.4744 0.9886 1.2625 1.2767 1.5636 1.5444 1.5458 1.1116 1.586 1.5483 1.5558 1.5526 1.5489 1.109 1.5674 1.5841 1.5669 1.5318 1.1086 1.5506 1.1071 1.1077 1.1032 1.5667 1.1036 1.107 1.5382 1.574 1.5197 1.5577 1.1063 1.1072 1.1037 1.1042 1.5265 1.5417 1.1122 1.1026 1.107 1.1066 1.3674 1.1033 1.1002 1.1039 1.523 1.3606 1.0978 1.1055 1.1052 1.1046 1.4781 1.0949 1.4817 1.0961 1.108 1.1056 1.101 -DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 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 11 6 6 6 7 7 12 5 5 5 9 9 10 5 5 5 8 8 14 1 1 1 7 7 11 6 6 6 15 15 20 6 6 6 11 11 30 2 2 2 8 8 10 5 5 5 15 15 33 8 8 8 18 18 19 7 7 7 16 16 35 9 9 9 12 12 37 14 14 14 18 18 22 6 6 6 40 40 41 13 13 16 13 13 13 43 43 44 3 3 9 13 13 24 16 16 16 48 48 49 18 18 26 21 21 26 20 20 20 53 53 54 4 4 23 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 47 7 12 27 12 27 27 9 10 17 10 17 17 8 14 28 14 28 28 7 11 13 11 13 13 15 20 29 20 29 29 11 30 31 30 31 31 8 10 32 10 32 32 15 33 34 33 34 34 18 19 21 19 21 21 16 35 36 35 36 36 12 37 38 37 38 38 18 22 39 22 39 39 40 41 42 41 42 42 16 23 23 43 44 45 44 45 45 9 25 25 24 46 46 48 49 50 49 50 50 26 51 51 26 52 52 53 54 55 54 55 55 23 24 24 109.6996 113.6367 103.9332 105.9357 119.089 106.1166 107.3201 98.9709 107.6876 112.7149 114.8481 109.546 112.3865 109.5959 111.0792 109.375 110.5183 107.7224 108.4741 105.0092 100.8586 104.5256 116.0064 112.6122 115.6764 103.7206 114.1826 106.492 113.8053 110.1964 108.1675 113.511 108.7335 112.196 107.4954 107.2277 107.4076 112.7799 112.3788 104.0435 113.0835 105.8217 107.9714 103.6681 112.3579 110.7761 111.9271 110.961 107.2118 107.094 112.1342 110.188 108.782 113.1551 105.5718 114.1476 109.0566 108.7072 108.7622 108.5509 107.4082 106.6586 109.5316 110.0894 111.7858 111.4733 107.3122 109.6905 110.3482 106.9329 114.8349 107.3011 107.3692 111.6336 111.0344 112.3982 105.8673 106.8057 108.793 115.5795 121.313 123.1075 112.3866 109.9801 108.5578 108.4367 107.9739 109.4544 121.6147 121.2551 117.1302 124.0547 115.4605 120.3602 111.3318 109.9798 111.7779 107.7746 108.1154 107.7042 123.5098 121.3922 115.0975 121.4066 121.9635 116.6265 109.3956 111.2551 110.5576 106.5288 108.864 110.1282 121.7264 121.7355 116.5341 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 47 47 47 7 7 7 12 12 12 27 27 27 6 6 6 12 12 12 27 27 27 6 6 6 7 7 7 27 27 27 5 5 5 10 10 10 17 17 17 5 5 5 9 9 9 17 17 17 5 5 5 9 9 9 10 10 10 5 5 5 14 14 14 28 28 28 5 5 5 8 8 8 28 28 28 1 1 1 7 7 7 13 13 13 1 1 1 7 7 7 11 11 11 6 6 6 20 20 20 29 29 29 6 6 15 15 29 29 6 6 6 30 30 30 31 31 31 5 5 5 33 33 33 34 34 34 8 8 19 19 21 21 8 8 8 18 18 18 21 21 21 8 8 18 18 19 19 7 7 7 35 35 35 36 36 36 14 14 22 22 39 39 14 14 14 18 18 18 39 39 39 13 13 16 16 3 3 3 9 9 9 13 13 46 46 18 18 51 51 21 21 52 2 2 2 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 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 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 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 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 18 18 18 18 20 20 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 11 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 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 17 17 17 17 17 17 17 17 17 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 20 20 20 20 20 20 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 22 22 22 22 22 22 22 22 22 23 23 23 23 25 25 25 25 25 25 24 24 24 24 26 26 26 26 26 26 26 8 10 32 9 10 17 9 10 17 9 10 17 8 14 28 8 14 28 8 14 28 15 33 34 15 33 34 15 33 34 15 20 29 15 20 29 15 20 29 11 30 31 11 30 31 11 30 31 40 41 42 40 41 42 40 41 42 1 11 13 1 11 13 1 11 13 16 35 36 16 35 36 16 35 36 2 10 32 2 10 32 2 10 32 18 19 21 18 19 21 18 19 21 12 37 38 12 37 38 12 37 38 3 25 3 25 3 25 2 8 32 2 8 32 2 8 32 9 37 38 9 37 38 9 37 38 16 23 16 23 16 23 43 44 45 43 44 45 43 44 45 24 46 24 46 24 46 18 22 39 18 22 39 18 22 39 13 23 13 23 13 23 48 49 50 48 49 50 48 49 50 26 51 26 51 53 54 55 53 54 55 26 52 26 52 4 24 4 24 4 23 4 95.6755 -33.5804 -150.1281 178.8045 -61.4024 63.1292 47.858 167.6511 -67.8173 -65.086 54.7071 179.2388 56.099 178.5079 -61.7869 179.0734 -58.5177 61.1875 -59.9043 62.5047 -177.7901 -36.2443 -157.2801 82.8352 -163.8873 75.0769 -44.8077 75.6987 -45.3371 -165.2217 -40.7759 -165.1847 75.514 -155.1111 80.4801 -38.8212 77.3155 -47.0933 -166.3946 56.0459 -63.5396 177.804 165.1961 45.6107 -73.0457 -68.6832 171.7314 53.075 74.1682 -167.9503 -45.8232 -34.9791 82.9023 -154.9706 -163.9177 -46.0363 76.0909 64.4429 -45.9112 177.5823 -58.2996 -168.6536 54.8399 -176.6456 73.0003 -63.5062 -173.6226 64.5214 -52.2961 -51.7496 -173.6057 69.5768 66.1366 -55.7194 -172.5369 161.1602 -69.9475 48.0465 -86.0727 42.8197 160.8136 49.0997 177.992 -64.014 57.1947 176.4522 -66.2683 -56.2409 63.0166 -179.7039 167.1014 -73.6411 43.6385 19.8214 -101.323 140.9056 144.4742 23.3298 -94.4416 -93.8305 145.025 27.2537 86.718 -93.2043 -32.1169 147.9607 -154.9307 25.147 81.0658 -48.0325 -164.7647 -158.6454 72.2563 -44.4759 -43.4218 -172.5201 70.7478 9.6637 129.3606 -110.5338 130.9892 -109.314 10.7916 -109.2887 10.4081 130.5137 57.3593 -122.6577 -64.0363 115.9467 178.974 -1.043 -55.1537 65.7566 -174.5154 63.1081 -175.9816 -56.2536 -175.1606 -54.2504 65.4776 121.234 -62.8242 1.3747 177.3166 -117.4873 58.4545 50.6405 178.1216 -65.4078 172.6583 -59.8606 56.61 -70.7724 56.7087 173.1792 -54.9803 125.037 -179.9102 0.1071 60.8349 -119.1478 -63.1397 56.2467 175.8309 61.445 -179.1687 -59.5845 -179.3382 -59.9519 59.6323 1.0756 -179.2101 -178.9427 0.7717 109.8049 -132.7706 -10.0712 -70.2724 47.1521 169.8515 -1.6724 177.6392 -177.4257 1.8858 179.5065 -1.2113 -0.2243 179.0579 -179.24 1.4779 1.4134 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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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AuxInfo=1/0/N:22,25,17,19,15,12,24,21,14,23,10,16,20,26,9,5,18,7,11,6,13,8,1,3,4,2/CRV:7.3,8.3,10.3,13.3,14.3,17.3,24.1,25.1/rA:55FOO1O1CCCCCCCCCCCCCC3CC3C3CC3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s7;s6;s6;s2s8s10;s5;s8;s7;s9s12;s14;s6;s13s16;s13;s3s9;s13;s16;s18;s21;s20;s4s23s24;s5;s7;s9;s10;s10;s11;s12;s12;s14;s14;s15;s15;s16;s17;s17;s17;s19;s19;s19;s21;s2;s22;s22;s22;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4577184 0.1277270 0.1148987 -9.98619 -9.97264 -9.96627 -9.95088 -9.93244 -9.92669 -9.92393 -9.92207 -9.92091 -9.90943 -9.90934 -9.90799 -9.90702 -9.90618 -9.90163 -9.90151 -9.89771 -9.89494 -9.89277 -9.89248 -9.89004 -1.12022 -0.97168 -0.96908 -0.95656 -0.81381 -0.80203 -0.75649 -0.73803 -0.71726 -0.70873 -0.69433 -0.68204 -0.67470 -0.64983 -0.63417 -0.62101 -0.61066 -0.57818 -0.57159 -0.55700 -0.54305 -0.53291 -0.51168 -0.50348 -0.48590 -0.47534 -0.46676 -0.45712 -0.44609 -0.44469 -0.43441 -0.43274 -0.42511 -0.41846 -0.40902 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0.42064 0.42684 0.43098 0.43773 0.44448 0.44962 0.45799 0.46034 0.46680 0.47602 0.47846 0.48703 0.48869 0.49164 0.49938 0.50519 0.50992 0.51669 0.51784 0.53518 0.53802 0.55256 0.55672 0.56989 0.57486 0.58005 0.58416 0.60076 0.60900 0.61181 0.61938 0.63185 0.64652 0.65947 0.66782 0.67264 0.68781 0.69488 0.71327 0.74635 0.75643 0.77176 0.78150 0.79355 0.80534 0.81782 0.82983 0.83395 0.85254 0.86150 0.86744 0.88435 0.88946 0.91147 0.91971 0.92733 0.92807 0.94439 0.96475 0.97008 0.97608 0.97920 0.99015 0.99889 1.01257 1.03307 1.03807 1.05539 1.06083 1.06299 1.07359 1.08586 1.08745 1.09695 1.10190 1.10922 1.11997 1.12447 1.12798 1.13563 1.14508 1.15550 1.15904 1.17946 1.18980 1.19567 1.20748 1.21904 1.23014 1.23492 1.25377 1.26677 1.27325 1.29111 1.31792 1.32862 1.34915 1.36565 1.38367 1.40010 1.43548 1.45923 1.49093 1.50100 1.54584 1.59004 1.64661 1.71849 1.72129 1.83194 2.12757 22.35856 22.44857 22.51190 22.54083 22.56156 22.57875 22.59187 22.60474 22.61151 22.62684 22.63819 22.65656 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0.00691 0.00436 0.00773 0.00174 -0.00015 0.00319 -0.00032 0.00342 -0.00006 0.00113 -0.00140 0.00196 -0.00117 -0.00071 0.00081 0.00372 0.00001 0.00000 0.00000 0.00004 0.00027 0.00000 0.00025 -0.00128 0.00008 0.00069 0.00015 0.00015 -0.00050 0.00036 0.00014 0.00013 0.00032 0.00008 0.00057 0.00021 0.00015 0.00013 -0.00051 0.00319 0.00012 0.00051 0.00004 0.00018 0.00069 -0.00693 -0.00237 -0.00033 -0.00394 0.00074 -0.00054 -0.00090 0.00312 -0.00141 0.00176 -0.00005 -0.00331 0.00633 0.00015 -0.00434 -0.00134 0.00387 0.00657 0.00270 -0.01261 -0.01596 -0.00026 0.00984 -0.00285 0.02100 -0.01554 -0.01049 0.00782 -0.01012 0.00135 -0.00891 0.00289 0.00012 -0.00821 -0.02378 -0.01989 -0.00409 0.02811 0.01473 -0.10056 0.00751 -0.03262 0.01377 0.00790 -0.02472 -0.03143 0.03487 0.06432 0.00821 0.02831 -0.01482 0.02757 0.01460 -0.04014 -0.04777 0.04600 -0.02563 0.04476 -0.05412 -0.04700 -0.01150 0.00197 0.00108 0.01833 -0.01704 0.00084 0.00315 0.00100 0.03889 -0.00067 0.00590 -0.08018 -0.00504 -0.00001 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0.04401 0.18578 0.16805 -0.07070 0.13328 0.03265 -0.05814 -0.11900 -0.35537 -0.37230 -0.02226 -0.19428 -1.00995 0.43584 -0.40019 0.27761 -0.34743 0.48116 -0.22470 -0.39303 -0.15040 0.48818 0.07478 -0.30194 -0.01176 0.04765 0.10219 0.11331 0.00442 -0.02832 -0.25225 -0.72931 0.24976 0.46266 1.04064 -1.80678 -0.15164 0.04159 0.73805 -0.42823 -0.50165 0.71334 -0.05806 -0.18796 0.03504 0.14505 -0.10447 -0.25232 -0.19162 0.06262 0.09304 -0.29758 0.01138 -0.15311 0.28570 -0.18526 0.20919 -0.43747 0.49655 0.12170 -0.13705 0.12628 0.18011 0.30246 0.24520 0.29505 0.05751 0.13259 -0.11140 0.08863 -0.08250 -0.08509 0.00914 -0.02874 -0.01506 -0.00273 0.00732 0.02419 0.02611 0.02008 0.01732 -0.06848 -0.04461 -0.11152 -0.01913 0.01821 0.00288 0.01725 -0.04776 0.03835 -0.01551 -0.02018 -0.02346 0.00555 0.00887 -0.00785 -0.01670 0.00012 -0.00029 1 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 1 -2.7297 -1.5202 -1.4502 3.4446 -204.9995 -148.0101 -155.6297 -8.6463 -25.1415 2.8444 -35.4531 21.5363 13.9167 -8.6463 -25.1415 2.8444 -62.6310 10.7213 4.9502 20.0576 8.6412 -10.8387 -18.5552 -7.7780 19.3291 -13.4543 -11823.9057 -2268.8491 -1015.5253 -282.9877 -702.2203 102.3409 39.5537 -11.8442 -4.9828 -1835.0173 -1834.9047 -579.1597 -31.1723 15.0964 11.4654 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 331.2320031999998 AuxInfo=1/0/N:22,25,17,19,15,12,24,21,14,23,10,16,20,26,9,5,18,7,11,6,13,8,1,3,4,2/CRV:7.3,8.3,10.3,13.3,14.3,17.3,24.1,25.1/rA:55FOO1O1CCCCCCCCCCCCCC3CC3C3CC3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s7;s6;s6;s2s8s10;s5;s8;s7;s9s12;s14;s6;s13s16;s13;s3s9;s13;s16;s18;s21;s20;s4s23s24;s5;s7;s9;s10;s10;s11;s12;s12;s14;s14;s15;s15;s16;s17;s17;s17;s19;s19;s19;s21;s2;s22;s22;s22;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4442641 0.1255280 0.1122860 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 300 301 302 303 304 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 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= 23005 NPrTT= 116073 LenC2= 20209 LenP2D= 63342. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 5.11D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 302 302 302 303 305 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -1179.12276394518 -1179.32138225670 -0.198618311517 -1179.48172957882 -0.160347322128 -1175.94782055574 3.533909023087 -1179.27405649970 -3.326235943965 -1179.62059697967 -0.346540479969 -1179.68066166733 -0.060064687655 -1179.68942765994 -0.008765992615 -1179.69042739919 -0.000999739252 -1179.69058391386 -0.000156514670 -1179.69105663050 -0.000472716637 -1179.69106757434 -0.000010943845 -1179.69106000180 0.000007572549 -1179.69106945334 -0.000009451540 -1179.69106982059 -0.000000367257 -1179.69106983985 -0.000000019262 -1179.69106984053 -0.000000000673 -1179.69106984086 -0.000000000334 -1179.69106984085 0.000000000011 -1179.69106984 19 1.175373262837e+03 -7.975308595304e+03 3.008710723883e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 325848 IEndB= 325848 NGot= 402653184 MDV= 402445419 LenX= 402445419 LenY= 402343854 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. -1.07393548e+00 -5.98081811e-01 -5.70562148e-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 9 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 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 0.009717457 -0.000560370 0.058346824 0.003635494 0.025458282 -0.021438571 -0.030100589 -0.016682198 -0.032602378 0.061258549 0.001089629 0.035863794 0.005873484 -0.002019175 -0.004981933 0.008120474 0.010412567 -0.001700903 -0.000045472 -0.002907949 0.007146326 -0.012199753 -0.004965713 -0.043294113 -0.006959986 -0.009360279 0.004584019 -0.000105922 -0.005996335 0.004463450 -0.005444402 -0.003154669 0.017579063 0.005038032 -0.008473691 -0.001743281 0.012170663 0.004379978 0.004018262 -0.003220580 0.004624357 -0.002880453 -0.001679912 -0.011925521 0.003720543 0.006531985 -0.003076073 0.004813920 -0.007115725 -0.006458755 0.003270157 -0.020752885 -0.008372183 -0.009321867 0.001368325 0.002608354 -0.010452965 0.012930599 0.015944624 0.021428282 -0.021643351 0.001807954 -0.008540783 0.004389090 0.004067349 -0.000287184 0.007406674 0.010170686 0.004674248 0.009208444 -0.006630652 0.004050124 -0.011081781 0.000761891 -0.002234578 -0.040578915 -0.003640916 -0.022239129 0.000889729 0.005106272 0.004688791 -0.001593198 0.001060950 -0.009734012 0.006265631 0.005700764 0.003312479 0.000644161 -0.000498430 0.007216171 0.001424761 0.008096936 -0.003474825 0.006232194 0.003736219 0.001563709 0.003041477 -0.005557052 0.001455205 0.001114496 -0.002585069 -0.006572080 -0.003239813 -0.004019450 -0.002452066 0.001509627 0.001018146 0.005605534 -0.006303666 0.004776493 -0.002850403 -0.002358750 -0.002031989 0.004986828 -0.003582386 0.002385884 -0.009097181 -0.005700985 -0.003757839 0.001543806 -0.001044101 0.004314923 -0.001304064 0.008573593 0.000619552 -0.004237555 -0.004114931 -0.006565544 -0.003048887 -0.002710254 0.004721567 0.001713745 0.004645325 -0.002856051 0.001906812 -0.007986697 0.003495771 -0.005178327 -0.002323409 -0.011293264 -0.013296146 0.001394036 -0.000255225 0.006236749 -0.004059237 -0.003968468 -0.002236035 0.006617918 -0.000601337 -0.001299921 0.003979352 -0.006126506 0.000894600 0.005660335 0.005518612 0.002997881 0.003564469 0.002392809 0.008392840 0.007431121 0.007150590 0.002043557 -0.004690795 0.002919541 -0.002018079 0.061258549 0.011607596 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1179.72075144062 -1179.72077384544 -0.000022404819 -1179.72077165318 0.000002192257 -1179.72077432040 -0.000002667226 -1179.72077449235 -0.000000171947 -1179.72077451128 -0.000000018927 -1179.72077451476 -0.000000003481 -1179.72077451514 -0.000000000382 -1179.72077451518 -0.000000000044 -1179.72077451526 -0.000000000075 -1179.72077452 10 1.173779663152e+03 -7.911740567034e+03 2.978080510918e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 325848 IEndB= 325848 NGot= 402653184 MDV= 402445419 LenX= 402445419 LenY= 402343854 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -24.249770 -18.779469 -18.765588 -18.732779 -10.000646 -9.999393 -9.973897 -9.970792 -9.946847 -9.940424 -9.931348 -9.927052 -9.924030 -9.922836 -9.921441 -9.918214 -9.916426 -9.910613 -9.909335 -9.907580 -9.906254 -9.905518 -9.904716 -9.901444 -9.901382 -9.893527 -1.067240 -0.960498 -0.949766 -0.922437 -0.809491 -0.795185 -0.748078 -0.736429 -0.716115 -0.702247 -0.689390 -0.677246 -0.673354 -0.647455 -0.635042 -0.618619 -0.605727 -0.575908 -0.569760 -0.551543 -0.541633 -0.522682 -0.505405 -0.499373 -0.478638 -0.466637 -0.455047 -0.451210 -0.442816 -0.436008 -0.429562 -0.425414 -0.419314 -0.417416 -0.410864 -0.399411 -0.396258 -0.387647 -0.385862 -0.382110 -0.380249 -0.374199 -0.366494 -0.362365 -0.358746 -0.352947 -0.348247 -0.343713 -0.342349 -0.340306 -0.338176 -0.329632 -0.328106 -0.326004 -0.321178 -0.317010 -0.310858 -0.308059 -0.305802 -0.299450 -0.297265 -0.293468 -0.285539 -0.281227 -0.273527 -0.271078 -0.240735 -0.234773 -0.226933 -0.209942 -0.184138 -0.092432 -0.077899 -0.037440 -0.004579 0.028203 0.053944 0.058503 0.065654 0.071755 0.072314 0.076784 0.081237 0.088098 0.093478 0.098814 0.101033 0.102470 0.111769 0.113900 0.117526 0.120220 0.123499 0.128455 0.131482 0.134506 0.138821 0.139706 0.142888 0.145709 0.151052 0.154928 0.160846 0.161805 0.164328 0.170923 0.173337 0.177317 0.178475 0.180154 0.185510 0.187890 0.193028 0.200182 0.202209 0.204794 0.208516 0.215463 0.217375 0.223456 0.226672 0.228766 0.230353 0.236931 0.249948 0.252228 0.259067 0.263666 0.265546 0.267389 0.280905 0.282186 0.289876 0.292545 0.299298 0.302032 0.310001 0.313349 0.323336 0.329753 0.336065 0.337337 0.347665 0.354153 0.358473 0.360919 0.363753 0.367727 0.378128 0.383011 0.387636 0.390628 0.394715 0.396266 0.407537 0.408831 0.414634 0.426564 0.427569 0.431103 0.436675 0.442835 0.451654 0.462686 0.464893 0.465791 0.472368 0.478473 0.486472 0.491437 0.494846 0.502202 0.512226 0.517692 0.521527 0.530181 0.545766 0.551207 0.552679 0.562151 0.570913 0.580730 0.592907 0.609732 0.613539 0.616184 0.622531 0.641357 0.655683 0.665815 0.675623 0.690166 0.699947 0.711306 0.743574 0.754540 0.768222 0.781928 0.784768 0.795644 0.801471 0.808435 0.828619 0.843148 0.848523 0.857990 0.880813 0.885140 0.899326 0.913709 0.926903 0.929299 0.946470 0.948664 0.951253 0.967451 0.971478 0.986881 1.001464 1.011001 1.021777 1.033936 1.041172 1.044855 1.058221 1.067192 1.070404 1.075773 1.082631 1.092440 1.103540 1.104704 1.107984 1.116702 1.121673 1.138359 1.156240 1.158412 1.176117 1.179080 1.180766 1.195464 1.201539 1.213240 1.216526 1.236090 1.251913 1.256802 1.279451 1.291653 1.302735 1.324944 1.348258 1.353577 1.392443 1.417201 1.446327 1.489469 1.504417 1.533085 1.575649 1.616701 1.700979 1.725793 1.809047 2.089960 22.355467 22.439050 22.503408 22.541951 22.556764 22.574311 22.587838 22.599805 22.603033 22.615147 22.629541 22.646471 22.660213 22.666267 22.683643 22.689418 22.701434 22.720278 22.728984 22.746717 22.770295 22.786235 41.528456 41.547673 41.578340 53.070189 37.167645 29.117482 29.116818 29.117509 15.959251 15.956203 15.958196 15.955884 15.956728 15.958933 15.954416 15.955595 15.956007 15.957385 15.953754 15.955447 15.955963 15.954322 15.956326 15.953522 15.955247 15.957301 15.957490 15.955622 15.952321 15.956320 3.623339 2.630606 2.517632 2.607338 1.418434 1.388726 1.432039 1.564273 1.439216 1.542194 1.517897 1.499250 1.532476 1.481462 1.438610 1.413939 1.533626 1.446558 1.418325 1.596728 1.431269 1.507572 1.411028 1.459510 1.291732 1.431854 1.288028 1.313242 1.272203 1.401019 1.258382 1.332333 1.271440 1.261006 1.295789 1.211205 1.190108 1.357411 1.320280 1.370227 1.349789 1.221206 1.189964 1.198311 1.433301 1.342877 1.360835 1.592385 1.457925 1.359798 1.591420 1.467845 1.406218 1.573054 1.610857 1.745921 2.097627 1.948551 1.657352 1.710378 1.441546 1.561609 1.334466 1.790765 1.636508 1.782941 1.486510 1.998884 1.609689 2.299650 2.361657 1.851425 2.037944 1.432945 2.357860 1.462329 1.234533 1.492521 1.416320 1.150220 1.174179 1.347239 1.185381 1.291494 1.195460 1.415949 1.358319 1.208219 1.363199 1.240712 1.310771 1.291566 1.223256 1.215232 1.359391 1.340456 1.169183 1.292780 1.259684 1.427053 1.402631 1.250313 1.366552 1.329633 1.372280 1.552617 1.423876 1.278790 1.537328 1.531707 1.340524 1.557814 1.561674 1.359289 1.405228 1.298584 1.507541 1.613336 1.407245 1.484164 1.373718 1.638100 1.429928 1.543239 1.762555 1.527008 1.637858 1.683291 1.643977 1.764471 1.547466 1.613695 1.569577 1.420494 1.768920 2.006382 1.602201 1.643401 1.826981 1.762409 1.706758 1.763284 1.856186 2.007606 1.964534 2.083043 2.131760 2.004326 2.113969 2.145689 2.278513 2.193572 2.075538 2.095639 2.011327 1.987995 2.004881 2.049933 2.087664 1.871535 2.325583 2.118911 2.023414 2.421220 1.892596 2.142218 2.604386 2.412157 2.020361 2.073233 2.172553 2.041993 2.036086 2.052643 2.051532 2.042789 2.197869 2.138691 2.230460 2.263036 2.343335 2.211911 2.202178 2.298579 2.134255 2.250774 2.478228 1.884372 2.171650 2.303641 1.968357 2.272132 2.130870 2.463116 2.199182 2.226489 2.420059 2.332535 2.575553 2.504716 2.394100 2.451535 2.411208 2.552781 2.736236 2.864491 2.737737 2.798296 2.851828 2.841462 2.867878 2.951392 2.936788 2.766035 2.888762 2.912675 2.743831 3.010875 3.041783 3.051686 2.942628 2.931805 2.844400 2.964271 2.960152 2.792564 2.908210 2.928154 2.776443 2.872387 2.730970 2.707584 2.811826 2.866632 2.937213 2.787463 2.859475 2.869180 2.782953 2.893704 2.948402 2.851892 2.964365 3.153702 2.706500 2.781362 3.148985 2.820945 2.805551 2.836897 2.969420 2.827879 3.075403 3.064958 2.930844 2.942019 3.265275 3.159469 3.143349 3.402523 3.319838 3.394383 5.134763 5.160104 4.861595 6.534616 57.414883 57.416992 57.416258 57.402681 57.404035 57.415354 57.402738 57.397057 57.402948 57.385515 57.397885 57.403411 57.403654 57.398642 57.385447 57.385145 57.393219 57.393216 57.399925 57.395726 57.402055 57.403589 105.845290 105.843212 105.842389 135.428985 1.173779663152D+03 PT16118.400S 2017-07-27T06:21:36.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S 1.13091 0.86133 1.01910 0.91778 1.41155 1.41718 1.11781 0.48418 0.48581 0.32173 1.13224 0.85951 0.93890 0.91093 1.35881 1.13493 0.98717 0.51566 0.35263 0.21944 1.13248 0.85918 0.97379 0.85661 1.15686 1.21639 1.01871 0.32000 0.38295 0.27495 1.13246 0.85920 0.97380 0.84476 1.05029 1.35900 0.98558 0.24243 0.45656 0.31216 1.17428 0.81386 0.71687 0.59970 0.86708 0.86609 0.90823 0.01808 0.04420 0.11777 1.17435 0.81382 0.72131 0.51984 0.84679 0.87828 0.85714 -0.02068 -0.00651 -0.14606 1.17426 0.81383 0.71671 0.61594 0.88314 0.85313 0.90799 0.08256 0.05359 0.16809 1.17453 0.81363 0.74626 0.57380 0.89791 0.92653 0.64959 -0.07329 0.03389 0.01946 1.17425 0.81389 0.72337 0.60306 0.88231 0.87792 0.90420 0.04581 0.03536 0.21143 1.17424 0.81401 0.72184 0.65442 0.86758 0.89863 0.91903 0.11064 0.14777 0.23747 1.17437 0.81386 0.73573 0.62935 0.90958 0.92496 0.74001 0.09137 0.20549 0.03028 1.17423 0.81414 0.72088 0.63455 0.86337 0.89977 0.92342 0.08454 0.16800 0.29005 1.17429 0.81370 0.71522 0.67052 0.85873 0.87772 0.87237 0.02078 -0.11097 0.03455 1.17425 0.81405 0.72170 0.65329 0.86486 0.89158 0.92287 0.06851 0.16991 0.20951 1.17424 0.81415 0.72015 0.63239 0.89748 0.85058 0.93141 0.15120 0.09579 0.22623 1.17425 0.81398 0.71994 0.59189 0.87404 0.86427 0.91171 0.09907 -0.00002 0.17120 1.17418 0.81417 0.72121 0.72809 0.92407 0.94104 0.86741 0.21965 0.27907 0.15453 1.17447 0.81370 0.75476 0.40230 0.88358 0.88417 0.78013 -0.08936 -0.17818 0.04950 1.17420 0.81420 0.72091 0.73964 0.93744 0.94645 0.84380 0.28590 0.25864 0.13555 1.17459 0.81372 0.79418 0.34206 0.85551 0.86027 0.75969 0.10503 0.06819 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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 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S 1.13099 0.86130 1.02192 0.92720 1.40128 1.40992 1.09698 0.49986 0.49762 0.37344 1.13232 0.85946 0.94132 0.91872 1.16975 1.25522 1.02088 0.37337 0.49223 0.28265 1.13254 0.85913 0.97623 0.87103 1.13160 1.21215 1.02145 0.32904 0.40183 0.27918 1.13256 0.85913 0.97682 0.86811 1.02491 1.35223 0.97869 0.26324 0.46605 0.32897 1.17433 0.81387 0.71613 0.61623 0.85991 0.85078 0.90695 0.01589 0.03169 0.11576 1.17441 0.81384 0.71982 0.53439 0.83545 0.86884 0.84726 -0.00579 -0.02771 -0.12136 1.17428 0.81386 0.71606 0.64058 0.87549 0.85275 0.90792 0.07184 0.03249 0.15803 1.17470 0.81350 0.75084 0.60382 0.89085 0.92141 0.60345 -0.07332 0.00324 -0.00515 1.17434 0.81392 0.72119 0.63249 0.86004 0.86623 0.89558 0.03155 0.04129 0.19211 1.17426 0.81406 0.71806 0.68151 0.85946 0.89680 0.91714 0.11546 0.17036 0.27720 1.17445 0.81384 0.73285 0.66514 0.90955 0.89349 0.73735 0.11257 0.15451 0.07324 1.17428 0.81417 0.71960 0.65554 0.84915 0.89449 0.91717 0.09178 0.17002 0.25731 1.17431 0.81373 0.71465 0.68617 0.85283 0.88017 0.86624 0.03273 -0.08348 0.04792 1.17429 0.81407 0.72092 0.66123 0.85317 0.88479 0.92132 0.06894 0.16547 0.20019 1.17429 0.81419 0.71951 0.65053 0.88987 0.83755 0.92707 0.14958 0.10160 0.21723 1.17428 0.81400 0.71937 0.60080 0.86404 0.86197 0.90631 0.09705 0.00965 0.17403 1.17421 0.81421 0.71722 0.76162 0.92348 0.92890 0.86801 0.24003 0.28275 0.15786 1.17449 0.81372 0.75561 0.41533 0.87794 0.88698 0.76994 -0.10502 -0.17266 0.04085 1.17425 0.81422 0.72237 0.73798 0.93878 0.94484 0.82137 0.24907 0.24556 0.13583 1.17469 0.81376 0.79343 0.38311 0.82854 0.83824 0.76470 0.09583 0.08067 0.06131 1.17446 0.81386 0.75694 0.52195 0.89055 0.90944 0.77561 0.08162 0.10325 0.15898 1.17423 0.81428 0.72231 0.71894 0.91063 0.88257 0.91903 0.20487 0.18991 0.22444 1.17437 0.81387 0.74683 0.62944 0.89650 0.91953 0.80884 0.21115 0.17625 0.23728 1.17442 0.81396 0.75396 0.57782 0.88864 0.92517 0.79335 0.12257 0.14894 0.19682 1.17420 0.81423 0.72641 0.72367 0.93432 0.88762 0.91482 0.22961 0.17290 0.22210 1.17458 0.81386 0.78952 0.36267 0.81952 0.93267 0.73563 0.07375 -0.01213 0.13726 0.51460 0.22782 0.51570 0.24943 0.51579 0.24215 0.51014 0.25204 0.51216 0.24572 0.51700 0.21104 0.51623 0.26494 0.51609 0.25230 0.51591 0.26435 0.51086 0.25415 0.51073 0.22645 0.51552 0.26714 0.51394 0.26199 0.50903 0.20836 0.51001 0.26539 0.51451 0.27415 0.51433 0.27193 0.50603 0.21593 0.50921 0.24731 0.51501 0.21149 0.48608 0.14864 0.50966 0.26435 0.51106 0.26910 0.51065 0.25944 0.51288 0.21169 0.51060 0.23625 0.50224 0.25164 0.50708 0.24555 0.50556 0.23714 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 F 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 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 -0.220523 -0.445927 -0.214184 -0.250700 -0.101550 0.360841 -0.243282 0.316667 -0.228732 -0.624317 -0.266976 -0.543512 0.014734 -0.464397 -0.481425 -0.221511 -0.868278 0.542829 -0.784253 0.165712 -0.186645 -0.761206 -0.614050 -0.395641 -0.799879 0.172684 0.257579 0.234868 0.242063 0.237817 0.242120 0.271959 0.218823 0.231611 0.219739 0.234999 0.262819 0.217339 0.224071 0.282616 0.224606 0.211333 0.213742 0.278038 0.243479 0.273498 0.365287 0.225990 0.219841 0.229914 0.275430 0.253154 0.246124 0.247370 0.257293 0.00000 -1.97244858e+00 -6.21578380e-01 -6.59202340e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.0135 -1.5799 -1.6755 5.5171 -206.1669 -147.6895 -156.1539 -12.3790 -24.4472 1.0772 -36.1635 22.3140 13.8495 -12.3790 -24.4472 1.0772 -94.9462 5.7676 10.7004 7.0123 -8.3377 -6.9751 -30.3791 -3.4743 15.7959 -13.4722 -12178.5778 -2371.8051 -1029.9131 -309.7744 -774.9077 91.4750 32.9929 0.5110 -10.1772 -1878.4722 -1859.6808 -579.7822 -44.8530 15.3865 -7.8953 0 -1179.7207745 4.614E-9 5.81E-5 -26.8866733,16.589897,10.2967763,-9.2034984,-18.1758743,0.8008738 C01 [X(C22H29F1O3)] -1.9724486 -0.6215784 -0.6592023 @ 0.000020854 -0.000018338 0.000138929 -0.000060849 0.000059587 -0.000189917 0.000018360 0.000006669 0.000098174 -0.000097433 -0.000004010 -0.000064452 -0.000084851 0.000006647 0.000079149 0.000059512 0.000013935 -0.000016739 0.000004844 0.000024537 -0.000015563 -0.000032037 0.000165465 -0.000282497 -0.000134394 -0.000117731 -0.000013060 0.000007015 0.000012978 -0.000015358 0.000097853 -0.000239529 0.000250209 -0.000011625 0.000045658 -0.000005564 -0.000041578 -0.000055634 -0.000053955 -0.000008580 0.000000374 0.000024188 0.000053526 0.000170157 -0.000056803 0.000009889 0.000058803 -0.000020598 0.000009926 0.000042081 0.000010905 0.000035281 0.000033197 0.000009979 -0.000015725 -0.000020417 0.000098539 0.000065974 -0.000059471 -0.000119523 0.000048365 -0.000010942 0.000048089 0.000001145 0.000019516 0.000017025 -0.000026695 -0.000062553 -0.000025613 -0.000044730 0.000038695 -0.000047179 0.000150221 -0.000014165 0.000059170 0.000086894 0.000018967 0.000096767 0.000013051 -0.000009951 -0.000018526 0.000018681 -0.000010483 0.000032872 -0.000002973 -0.000026750 0.000024851 -0.000018494 0.000005880 0.000008539 -0.000009819 0.000013452 0.000007280 -0.000043159 -0.000004829 0.000012322 0.000007990 -0.000025363 -0.000004747 0.000017506 -0.000004537 -0.000006547 -0.000009388 -0.000002681 -0.000006227 -0.000000647 0.000004692 -0.000005078 -0.000011388 -0.000042999 0.000013523 -0.000005648 -0.000020787 0.000029214 0.000022030 -0.000017296 0.000003286 -0.000018933 -0.000028090 -0.000026259 -0.000004123 -0.000024739 -0.000005877 -0.000055321 -0.000022320 0.000001103 0.000013604 0.000019867 0.000003187 0.000024169 0.000002798 -0.000017460 0.000017022 0.000004601 -0.000036310 0.000007141 0.000019812 0.000004940 0.000046498 0.000031331 0.000029902 0.000009553 0.000000305 0.000005320 -0.000003443 -0.000008093 -0.000012922 0.000013270 0.000002660 -0.000005570 0.000003612 0.000010025 -0.000001483 0.000003711 -0.000001371 0.000009594 -0.000051053 -0.000003834 -0.000017996 -0.000048394 0.000001937 -0.000013845 -0.000046215 0.000022287 -0.000011390 331.2320031999998 AuxInfo=1/0/N:22,25,17,19,15,12,24,21,14,23,10,16,20,26,9,5,18,7,11,6,13,8,1,3,4,2/CRV:7.3,8.3,10.3,13.3,14.3,17.3,24.1,25.1/rA:55FOO1O1CCCCCCCCCCCCCC3CC3C3CC3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s7;s6;s6;s2s8s10;s5;s8;s7;s9s12;s14;s6;s13s16;s13;s3s9;s13;s16;s18;s21;s20;s4s23s24;s5;s7;s9;s10;s10;s11;s12;s12;s14;s14;s15;s15;s16;s17;s17;s17;s19;s19;s19;s21;s2;s22;s22;s22;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000102180 EM64L-G09RevD.01 27-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 159 C1[X(C22H29FO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 331.2320031999998 0 1 AuxInfo=1/0/N:22,25,17,19,15,12,24,21,14,23,10,16,20,26,9,5,18,7,11,6,13,8,1,3,4,2/CRV:7.3,8.3,10.3,13.3,14.3,17.3,24.1,25.1/rA:55FOO1O1CCCCCCCCCCCCCC3CC3C3CC3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s7;s6;s6;s2s8s10;s5;s8;s7;s9s12;s14;s6;s13s16;s13;s3s9;s13;s16;s18;s21;s20;s4s23s24;s5;s7;s9;s10;s10;s11;s12;s12;s14;s14;s15;s15;s16;s17;s17;s17;s19;s19;s19;s21;s2;s22;s22;s22;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25304.inp" -scrdir="/scratch/" chk=000102180-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 000102180 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 19 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 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 18.9984033 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 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 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000371 0.000095 0.030602 0.007867 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.508578e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2580.1596059144 318 740 318 97 97 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 C22H29FO3 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 0 331.2320031999998 AuxInfo=1/0/N:22,25,17,19,15,12,24,21,14,23,10,16,20,26,9,5,18,7,11,6,13,8,1,3,4,2/CRV:7.3,8.3,10.3,13.3,14.3,17.3,24.1,25.1/rA:55FOO1O1CCCCCCCCCCCCCC3CC3C3CC3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s7;s6;s6;s2s8s10;s5;s8;s7;s9s12;s14;s6;s13s16;s13;s3s9;s13;s16;s18;s21;s20;s4s23s24;s5;s7;s9;s10;s10;s11;s12;s12;s14;s14;s15;s15;s16;s17;s17;s17;s19;s19;s19;s21;s2;s22;s22;s22;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4442641 0.1255280 0.1122860 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= 23005 NPrTT= 116073 LenC2= 20209 LenP2D= 63342. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 5.11D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 301 302 302 303 305 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -1179.18217410805 -1179.36258594307 -0.180411835025 -1179.45104583227 -0.088459889196 -1176.16047997473 3.290565857541 -1179.28996228653 -3.129482311799 -1179.54724265577 -0.257280369244 -1179.67060184961 -0.123359193841 -1179.71479659945 -0.044194749833 -1179.71927305408 -0.004476454638 -1179.72013752563 -0.000864471549 -1179.72014734632 -0.000009820685 -1179.72076159423 -0.000614247907 -1179.72077383126 -0.000012237035 -1179.72076957331 0.000004257946 -1179.72077423081 -0.000004657492 -1179.72077440791 -0.000000177105 -1179.72077441187 -0.000000003961 -1179.72077441254 -0.000000000664 -1179.72077441271 -0.000000000172 -1179.72077441274 -0.000000000035 -1179.72077441 20 1.173779638731e+03 -7.911740579306e+03 2.978080560248e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 326380 IEndB= 326380 NGot= 402653184 MDV= 402444887 LenX= 402444887 LenY= 402343322 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= 402652312 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= 2.14D-14 1.00D-09 XBig12= 4.90D+02 1.42D+01. AX will form 165 AO Fock derivatives at one time. 165 vectors produced by pass 1 Test12= 2.14D-14 1.00D-09 XBig12= 2.64D+02 3.53D+00. 165 vectors produced by pass 2 Test12= 2.14D-14 1.00D-09 XBig12= 8.21D-01 6.34D-02. 165 vectors produced by pass 3 Test12= 2.14D-14 1.00D-09 XBig12= 4.66D-04 1.45D-03. 91 vectors produced by pass 4 Test12= 2.14D-14 1.00D-09 XBig12= 5.25D-08 1.37D-05. 6 vectors produced by pass 5 Test12= 2.14D-14 1.00D-09 XBig12= 5.04D-12 1.72D-07. 1 vectors produced by pass 6 Test12= 2.14D-14 1.00D-09 XBig12= 3.48D-15 3.17D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 758 with 168 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 238.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 304.682 -5.564 222.235 -24.112 6.338 188.804 513.440 -28.177 367.005 -111.892 22.163 395.976 (Enter /mnt/data/applications/G09/g09/l716.exe) PT16592.900S 2017-07-27T07:31:14.000+02:00 -24.24977 -18.77947 -18.76559 -18.73278 -10.00065 -9.99939 -9.97389 -9.97080 -9.94685 -9.94041 -9.93135 -9.92706 -9.92403 -9.92284 -9.92144 -9.91820 -9.91643 -9.91061 -9.90933 -9.90758 -9.90625 -9.90552 -9.90472 -9.90144 -9.90139 -9.89353 -1.06724 -0.96050 -0.94977 -0.92244 -0.80949 -0.79518 -0.74808 -0.73643 -0.71611 -0.70225 -0.68939 -0.67724 -0.67335 -0.64745 -0.63504 -0.61862 -0.60573 -0.57591 -0.56976 -0.55154 -0.54163 -0.52268 -0.50541 -0.49937 -0.47863 -0.46664 -0.45505 -0.45121 -0.44282 -0.43601 -0.42956 -0.42541 -0.41931 -0.41742 -0.41086 -0.39941 -0.39626 -0.38765 -0.38586 -0.38211 -0.38025 -0.37420 -0.36649 -0.36236 -0.35874 -0.35295 -0.34825 -0.34371 -0.34235 -0.34030 -0.33818 -0.32963 -0.32811 -0.32600 -0.32118 -0.31701 -0.31086 -0.30806 -0.30580 -0.29945 -0.29726 -0.29347 -0.28554 -0.28123 -0.27353 -0.27108 -0.24074 -0.23477 -0.22694 -0.20994 -0.18414 -0.09244 -0.07790 -0.03744 -0.00459 0.02820 0.05394 0.05851 0.06565 0.07176 0.07232 0.07679 0.08124 0.08810 0.09347 0.09881 0.10104 0.10247 0.11177 0.11390 0.11753 0.12022 0.12350 0.12846 0.13148 0.13451 0.13882 0.13971 0.14289 0.14571 0.15105 0.15493 0.16084 0.16180 0.16433 0.17092 0.17334 0.17731 0.17848 0.18015 0.18551 0.18789 0.19303 0.20018 0.20221 0.20479 0.20852 0.21546 0.21737 0.22346 0.22667 0.22877 0.23035 0.23693 0.24995 0.25223 0.25907 0.26366 0.26554 0.26739 0.28091 0.28219 0.28987 0.29254 0.29930 0.30203 0.31000 0.31335 0.32333 0.32975 0.33607 0.33734 0.34767 0.35416 0.35847 0.36092 0.36375 0.36773 0.37813 0.38301 0.38764 0.39063 0.39472 0.39627 0.40754 0.40884 0.41463 0.42657 0.42756 0.43111 0.43668 0.44284 0.45165 0.46267 0.46489 0.46578 0.47236 0.47847 0.48646 0.49144 0.49484 0.50220 0.51222 0.51768 0.52153 0.53018 0.54577 0.55121 0.55268 0.56216 0.57091 0.58072 0.59291 0.60972 0.61354 0.61619 0.62253 0.64136 0.65567 0.66581 0.67562 0.69016 0.69994 0.71131 0.74356 0.75454 0.76821 0.78192 0.78477 0.79565 0.80148 0.80843 0.82862 0.84316 0.84852 0.85799 0.88081 0.88514 0.89932 0.91371 0.92690 0.92930 0.94648 0.94867 0.95126 0.96746 0.97148 0.98689 1.00147 1.01100 1.02178 1.03394 1.04117 1.04485 1.05822 1.06719 1.07041 1.07578 1.08263 1.09245 1.10355 1.10471 1.10799 1.11670 1.12168 1.13836 1.15624 1.15842 1.17612 1.17909 1.18077 1.19547 1.20154 1.21325 1.21653 1.23609 1.25191 1.25681 1.27945 1.29166 1.30273 1.32494 1.34826 1.35358 1.39244 1.41720 1.44634 1.48947 1.50441 1.53309 1.57565 1.61670 1.70098 1.72579 1.80904 2.08995 22.35547 22.43905 22.50341 22.54195 22.55676 22.57431 22.58784 22.59981 22.60303 22.61515 22.62954 22.64647 22.66021 22.66627 22.68364 22.68942 22.70144 22.72028 22.72899 22.74671 22.77029 22.78623 41.52845 41.54767 41.57834 53.07019 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 F 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 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 -0.220520 -0.445905 -0.214193 -0.250692 -0.101710 0.361216 -0.243482 0.316633 -0.228843 -0.624559 -0.266853 -0.543462 0.014761 -0.464197 -0.481433 -0.221502 -0.868238 0.542650 -0.784283 0.165767 -0.186567 -0.761185 -0.614064 -0.395616 -0.799872 0.172648 0.257598 0.234927 0.242067 0.237824 0.242123 0.271955 0.218826 0.231610 0.219714 0.234962 0.262818 0.217340 0.224054 0.282607 0.224585 0.211319 0.213748 0.278058 0.243485 0.273497 0.365281 0.225981 0.219842 0.229908 0.275430 0.253152 0.246125 0.247367 0.257293 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 F 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 -0.220520 -0.080623 -0.214193 -0.250692 0.155888 0.361216 -0.008555 0.316633 0.013224 -0.144612 0.005102 -0.093026 0.014761 -0.009522 -0.001274 0.002552 -0.149727 0.542650 -0.048992 0.165767 0.086931 -0.085453 -0.338634 -0.142464 -0.049086 0.172648 0.00000 -1.95512343e+00 6.57419106e-01 6.75210610e-01 3.04682195e+02 -5.56371451e+00 2.22234972e+02 -2.41123893e+01 6.33848121e+00 1.88803557e+02 -9.5229 -4.3680 -0.0006 -0.0002 0.0003 14.0861 29.9329 41.7417 56.2205 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 29.7479 41.6980 56.1964 65.7570 85.8626 106.1220 114.8810 117.9533 138.3568 144.0610 166.0207 176.8179 182.6739 202.2405 213.8113 222.7072 237.5710 240.0894 253.1205 261.6597 271.6393 282.1202 290.8772 296.0654 300.4955 319.2955 328.5767 357.2442 364.0397 391.6814 396.0190 429.2927 431.2857 456.1744 484.3987 490.8660 499.0733 511.0785 531.9135 546.7903 577.0078 581.5887 605.6524 633.2601 655.1814 661.5988 679.9512 694.1309 700.3309 758.2809 797.5620 821.5541 836.8985 839.2047 856.1118 862.3169 868.5487 902.8825 915.6147 918.2594 922.7913 927.1701 944.8163 952.4823 957.6248 971.8566 992.4686 999.4094 1003.7320 1005.7295 1018.3550 1026.1942 1038.9515 1044.6106 1056.3721 1068.0808 1081.4764 1097.7185 1103.5880 1119.9102 1123.8366 1131.3141 1146.9126 1158.9862 1164.5486 1173.1979 1179.6970 1189.9409 1206.1431 1218.9332 1225.0540 1238.5716 1245.5864 1258.0461 1272.1836 1278.6708 1286.3327 1290.9401 1293.2055 1299.8794 1306.8468 1321.5246 1327.9522 1334.0221 1343.7031 1354.8888 1362.0710 1368.6928 1370.4671 1375.5848 1376.9044 1387.6463 1394.1641 1403.2617 1441.9922 1449.7766 1455.3292 1460.7286 1466.0929 1471.4568 1479.6653 1482.1031 1486.1601 1492.7262 1496.9155 1500.8658 1556.1048 1617.2627 1621.9879 1666.1725 2941.8835 2954.3017 2971.2797 2977.2719 2981.2899 2981.9594 2983.2094 2988.0789 2988.9264 2993.8595 2996.9693 3016.6607 3041.8702 3049.1057 3050.9276 3052.3360 3057.0054 3059.5227 3076.8785 3081.3857 3081.7410 3087.8411 3088.7573 3111.7457 3120.1550 3121.5688 3150.5071 3154.8818 3585.3455 7.4047 3.8350 5.3728 4.2951 3.3374 2.1227 1.1808 2.1782 1.8594 4.3651 3.8165 2.5857 3.8703 3.5593 4.7744 2.7739 2.8435 2.5471 2.2653 2.2150 2.4052 1.2011 1.7714 2.9876 1.9662 2.6840 4.0051 3.4821 2.6728 3.3014 4.6332 4.0208 3.9671 3.0656 3.1598 3.2209 3.7464 3.5895 3.5627 3.7648 3.1437 3.7513 3.5339 4.1801 2.9973 3.8004 3.5951 3.0876 2.5213 3.4831 2.9205 1.6909 1.8857 2.2252 2.4929 3.2825 2.3546 1.9438 2.6423 1.8065 2.2498 2.0035 1.8646 2.0264 2.1203 1.9048 2.1379 2.2986 1.3901 2.1103 2.1957 1.9208 2.6875 2.7723 2.2115 2.1696 2.0887 2.9274 1.7303 2.1972 2.1293 2.3864 1.5970 2.8675 2.1104 1.7803 2.2801 1.8052 1.7721 1.2078 1.5782 1.5032 1.3593 1.4485 1.3412 1.4258 1.6090 1.4605 1.8477 1.6471 1.4676 1.6034 1.3821 1.5507 1.4728 1.4245 1.5314 1.3601 1.2858 1.3320 1.6871 1.4272 1.2145 1.1986 1.0767 1.0702 1.0725 1.0855 1.0613 1.0724 1.0731 1.0466 1.0551 1.0673 1.0523 1.0588 8.5381 8.6015 7.1389 7.3262 1.0802 1.0808 1.0424 1.0397 1.0738 1.0399 1.0630 1.0731 1.0639 1.0638 1.0368 1.0627 1.0987 1.0894 1.1009 1.0997 1.0995 1.0948 1.0994 1.1028 1.1000 1.0949 1.0993 1.0872 1.0995 1.1003 1.0968 1.0922 1.0660 0.0039 0.0039 0.0100 0.0109 0.0145 0.0141 0.0092 0.0179 0.0210 0.0534 0.0620 0.0476 0.0761 0.0858 0.1286 0.0811 0.0946 0.0865 0.0855 0.0894 0.1046 0.0563 0.0883 0.1543 0.1046 0.1612 0.2548 0.2618 0.2087 0.2984 0.4281 0.4366 0.4348 0.3759 0.4368 0.4573 0.5498 0.5524 0.5939 0.6632 0.6167 0.7476 0.7638 0.9876 0.7581 0.9801 0.9793 0.8765 0.7286 1.1800 1.0945 0.6724 0.7781 0.9233 1.0765 1.4381 1.0466 0.9336 1.3051 0.8974 1.1288 1.0148 0.9807 1.0831 1.1456 1.0600 1.2407 1.3527 0.8252 1.2576 1.3416 1.1918 1.7092 1.7823 1.4540 1.4582 1.4393 2.0783 1.2416 1.6236 1.5845 1.7996 1.2377 2.2694 1.6863 1.4437 1.8696 1.5060 1.5189 1.0574 1.3955 1.3587 1.2425 1.3507 1.2789 1.3735 1.5686 1.4340 1.8206 1.6398 1.4767 1.6499 1.4360 1.6260 1.5667 1.5408 1.6739 1.5012 1.4229 1.4850 1.8845 1.6192 1.3909 1.3906 1.3191 1.3254 1.3383 1.3647 1.3441 1.3680 1.3842 1.3545 1.3730 1.4011 1.3893 1.4053 12.1811 13.2551 11.0657 11.9830 5.5080 5.5578 5.4220 5.4300 5.6230 5.4481 5.5736 5.6452 5.5999 5.6179 5.4869 5.6980 5.9897 5.9676 6.0376 6.0366 6.0537 6.0381 6.1322 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