Gaussian 09 GINC-KIMIK2073 CBGUSER 000099526 EM64L-G09RevD.01 28-Jun-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 340.24369999999976 0 1 AuxInfo=1/0/N:21,17,18,15,22,13,14,19,11,12,26,23,25,20,16,24,9,8,7,27,10,6,5,3,4,1,2/CRV:11.3,12.3,14.3,15.3,20.3,25.1/rA:59OOOO1CCCCCCCCCCCC3CCCC3CCC3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s7;s6;s8;s6;s5;s8s11;s9s12;s7;s10;s6;s15s16;s10;s9;s10;s19;s16;s3s22s23;s2s20;s20;s2s4s26;s7;s8;s9;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s17;s18;s18;s19;s19;s1;s21;s21;s21;s22;s22;s23;s24;s25;s25;s26;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17042.inp" -scrdir="/scratch/" chk=000099526.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 000099526 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 16 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 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 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 R63 1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 15 16 16 17 17 17 18 18 19 19 19 20 20 21 21 21 22 22 22 23 23 24 25 25 26 26 5 48 25 27 24 59 27 6 7 12 9 11 17 8 15 28 10 13 29 14 20 30 16 19 21 13 31 32 14 33 34 35 36 37 38 18 39 40 18 23 41 42 43 44 45 22 46 47 25 26 49 50 51 24 52 53 24 54 55 56 57 27 58 1.4355 0.9718 1.4316 1.3648 1.4247 0.9728 1.2189 1.5534 1.5534 1.5398 1.5617 1.5537 1.5423 1.5535 1.5415 1.0986 1.5788 1.5405 1.0999 1.5401 1.5018 1.0983 1.5335 1.562 1.5476 1.5278 1.0972 1.0978 1.5355 1.0944 1.0961 1.0944 1.0953 1.095 1.0982 1.5237 1.0963 1.0972 1.5075 1.3461 1.0941 1.0957 1.0946 1.0966 1.0968 1.5244 1.0985 1.0965 1.477 1.3304 1.0943 1.0953 1.0964 1.5257 1.0971 1.0971 1.4973 1.0877 1.0955 1.0941 1.0921 1.4636 1.0759 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A122 A123 A124 A125 A126 5 25 24 1 1 1 6 6 7 5 5 5 9 9 11 5 5 5 8 8 15 7 7 7 10 10 13 6 6 6 14 14 20 8 8 8 16 16 19 6 6 6 13 13 31 5 5 5 14 14 33 8 8 8 11 11 35 9 9 9 12 12 37 7 7 7 18 18 39 10 10 18 6 6 6 41 41 42 15 15 15 16 16 44 10 10 10 22 22 46 9 9 25 10 10 10 49 49 50 19 19 19 24 24 52 16 16 24 3 3 3 22 22 23 2 2 2 20 20 56 20 20 27 2 2 4 1 2 3 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 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 48 27 59 6 7 12 7 12 12 9 11 17 11 17 17 8 15 28 15 28 28 10 13 29 13 29 29 14 20 30 20 30 30 16 19 21 19 21 21 13 31 32 31 32 32 14 33 34 33 34 34 11 35 36 35 36 36 12 37 38 37 38 38 18 39 40 39 40 40 18 23 23 41 42 43 42 43 43 16 44 45 44 45 45 22 46 47 46 47 47 25 26 26 49 50 51 50 51 51 24 52 53 52 53 53 24 54 54 22 23 55 23 55 55 20 56 57 56 57 57 27 58 58 4 26 26 108.3369 109.3303 108.2052 110.1939 108.1077 106.0393 113.9426 103.4414 114.7898 102.9965 110.1591 113.546 108.7961 112.4925 108.6873 113.5184 111.5908 106.5679 110.402 108.0277 106.3383 113.2044 110.2247 106.8233 113.3346 106.1232 106.6102 104.4136 116.0792 110.5507 110.1788 108.3915 107.0406 109.2661 108.5517 112.0936 110.5823 108.0223 108.329 113.473 110.8904 109.7111 107.9642 108.9941 105.4773 106.5012 112.4804 111.8514 108.6575 109.8636 107.4474 111.9937 110.7451 110.2744 109.4387 107.7226 106.4705 107.3147 115.1895 109.0864 111.7158 108.273 105.0618 111.7078 110.2811 110.2654 108.598 109.051 106.7951 116.5167 123.1538 120.3295 112.9867 110.8459 111.5515 107.8002 106.0936 107.2583 111.2795 109.8152 108.7177 109.3287 111.3564 106.2115 112.9401 110.0004 110.6218 108.0931 108.6108 106.3254 121.6954 127.1051 111.1995 112.4237 111.6119 111.4958 107.3265 106.7724 106.8906 110.7999 110.5227 110.0306 110.8416 109.2357 105.2622 124.2699 119.3793 116.3506 108.9761 108.7033 107.3968 112.7311 110.1621 108.7211 103.8175 108.796 108.6745 112.1234 113.4781 109.6661 106.5478 129.9696 123.4747 125.8174 109.105 125.0776 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 48 48 48 27 27 27 25 25 59 59 59 1 1 1 7 7 7 12 12 12 1 1 1 6 6 6 12 12 12 1 1 1 6 6 6 7 7 7 5 5 5 11 11 11 17 17 17 5 5 5 9 9 9 17 17 17 5 5 5 9 9 9 11 11 11 5 5 5 15 15 15 28 28 28 5 5 5 8 8 8 28 28 28 7 7 7 13 13 13 29 29 29 7 7 7 10 10 10 29 29 29 6 6 6 20 20 20 30 30 30 6 6 14 14 30 30 8 8 19 19 21 21 8 8 8 16 16 16 21 21 21 8 8 8 16 16 16 19 19 19 6 6 6 31 31 31 32 32 32 5 5 5 33 33 33 34 34 34 7 7 7 39 39 39 40 40 40 10 10 10 23 23 23 10 10 18 18 10 10 10 46 46 46 47 47 47 9 9 9 26 26 26 9 9 25 25 19 19 19 52 52 52 53 53 53 16 16 16 54 54 54 20 20 58 58 1 1 1 2 2 2 2 2 3 3 3 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 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 26 26 26 26 5 5 5 25 25 25 27 27 24 24 24 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 11 11 11 11 11 11 11 11 11 17 17 17 17 17 17 17 17 17 8 8 8 8 8 8 8 8 8 15 15 15 15 15 15 15 15 15 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 20 20 20 20 20 20 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 23 23 23 23 22 22 22 22 22 22 22 22 22 25 25 25 25 25 25 26 26 26 26 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 27 27 27 27 6 7 12 20 56 57 4 26 22 23 55 9 11 17 9 11 17 9 11 17 8 15 28 8 15 28 8 15 28 14 33 34 14 33 34 14 33 34 14 20 30 14 20 30 14 20 30 13 31 32 13 31 32 13 31 32 41 42 43 41 42 43 41 42 43 10 13 29 10 13 29 10 13 29 18 39 40 18 39 40 18 39 40 16 19 21 16 19 21 16 19 21 11 35 36 11 35 36 11 35 36 12 37 38 12 37 38 12 37 38 25 26 25 26 25 26 18 23 18 23 18 23 22 46 47 22 46 47 22 46 47 49 50 51 49 50 51 49 50 51 8 35 36 8 35 36 8 35 36 9 37 38 9 37 38 9 37 38 16 44 45 16 44 45 16 44 45 15 44 45 15 44 45 24 54 24 54 24 52 53 24 52 53 24 52 53 2 56 57 2 56 57 27 58 27 58 3 23 55 3 23 55 3 23 55 3 22 55 3 22 55 2 4 2 4 74.3499 -50.764 -174.338 0.0406 -119.5225 121.1182 -179.9915 -0.0479 -61.8132 61.4035 178.8663 73.9564 -170.1321 -47.9718 -164.3313 -48.4197 73.7406 -39.0347 76.8768 -160.9629 172.5632 -61.9089 53.773 49.7041 175.2321 -69.0861 -69.3231 56.2048 171.8867 -87.318 153.7561 32.7219 28.6586 -90.2673 148.6985 153.4076 34.4817 -86.5525 34.786 -86.7024 151.1616 -82.0968 156.4148 34.2788 157.4227 35.9343 -86.2017 52.5154 -69.1965 174.6898 164.726 43.0141 -73.0995 -72.473 165.8151 49.7014 58.1033 179.2247 -61.3221 -58.3808 62.7407 -177.8061 -178.9239 -57.8024 61.6508 -179.6729 -51.5597 63.8862 54.1675 -177.7192 -62.2734 -61.7246 66.3886 -178.1655 176.2643 55.3955 -62.3029 -56.5019 -177.3707 64.931 60.4419 -60.4269 -178.1253 -49.1951 -169.8672 70.5141 -175.6768 63.6512 -55.9676 67.6583 -53.0137 -172.6324 55.0826 -67.3826 175.0287 -176.8757 60.6591 -56.9296 -60.4974 177.0374 59.4487 -17.3509 -142.4452 99.7398 107.9616 -17.1326 -134.9477 -135.2171 99.6887 -18.1263 -93.1021 86.9349 148.5298 -31.4332 30.8701 -149.0929 49.2161 -130.7194 168.6403 -11.2951 -72.9728 107.0918 161.4926 40.6337 -76.533 41.6383 -79.2207 163.6126 -76.5615 162.5795 45.4128 -52.241 68.4242 -172.1104 68.1931 -171.1418 -51.6764 -171.99 -51.3248 68.1406 -57.2966 65.9091 -178.7233 66.0343 -170.76 -55.3925 -179.8682 -56.6625 58.705 -7.0033 120.1558 -124.6257 114.3918 -118.449 -3.2305 -128.32 -1.1608 114.0577 55.2613 -65.9298 178.2587 177.105 55.9139 -59.8976 -66.8717 171.9372 56.1257 -53.1663 68.3089 -174.6373 126.7711 -111.7537 5.3001 -2.0235 178.1419 178.0434 -1.7912 -59.4353 63.8341 179.6605 62.5025 -174.228 -58.4016 177.4668 -59.2638 56.5626 -179.9868 -62.7185 62.2172 -0.0185 117.2499 -117.8145 179.9572 0.9767 -0.0091 -178.9896 165.1177 44.3398 -77.2971 42.0324 -78.7456 159.6175 -73.5088 165.7133 44.0764 -135.7311 -14.7974 107.6522 44.1079 165.0417 -72.5087 0.0354 179.9796 179.0987 -0.9571 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 354 354 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= 21904 LenP2D= 68134. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 334 RedAO= T EigKep= 6.38D-04 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 354 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00088 0.00226 0.00236 0.00421 0.00466 0.00507 0.00540 0.00617 0.00658 0.00753 0.01088 0.01128 0.01217 0.01320 0.01353 0.01384 0.01495 0.01612 0.01733 0.01764 0.02147 0.02199 0.02349 0.02754 0.02944 0.03168 0.03365 0.03544 0.03982 0.04018 0.04191 0.04235 0.04323 0.04658 0.04706 0.04722 0.04817 0.04834 0.04855 0.04889 0.04987 0.05077 0.05118 0.05178 0.05216 0.05249 0.05263 0.05349 0.05444 0.05479 0.05549 0.05563 0.05828 0.05876 0.06008 0.06046 0.06131 0.06233 0.06491 0.07086 0.07171 0.07254 0.07349 0.07489 0.07557 0.07960 0.08001 0.08100 0.08144 0.08258 0.08404 0.08452 0.08514 0.09197 0.09245 0.09817 0.10292 0.10737 0.11355 0.11384 0.11427 0.11777 0.12394 0.12465 0.13754 0.14887 0.15018 0.15572 0.15771 0.15922 0.15965 0.16000 0.16002 0.16006 0.16028 0.16061 0.16141 0.16221 0.17011 0.18120 0.18857 0.18933 0.19513 0.21221 0.21830 0.22643 0.23539 0.23905 0.24290 0.24548 0.25138 0.25696 0.26042 0.26305 0.26589 0.27097 0.27434 0.27689 0.27803 0.28195 0.28427 0.28550 0.28615 0.28917 0.29186 0.29525 0.29882 0.30690 0.31925 0.32099 0.32847 0.33333 0.33718 0.33847 0.33858 0.33883 0.33921 0.33954 0.33987 0.34007 0.34021 0.34030 0.34040 0.34066 0.34073 0.34100 0.34117 0.34141 0.34168 0.34197 0.34231 0.34239 0.34271 0.34318 0.34329 0.34340 0.34448 0.34478 0.34591 0.34634 0.35067 0.36500 0.37740 0.39142 0.41263 0.44584 0.52803 0.53083 0.54024 0.57817 0.94552 RFO step: Lambda=-8.78605300D-08. 1 2 0.00082088 0.00000042 0.00000047 0.00000036 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 R63 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 A126 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 2.81977 1.87379 2.78704 2.73649 2.80530 1.87514 2.34777 2.97618 2.94586 2.91257 3.02338 2.94996 2.92130 2.94550 2.92509 2.10682 2.99680 2.92624 2.10512 2.97359 2.85359 2.09630 2.91469 2.95345 2.95091 2.91627 2.09448 2.09525 2.92933 2.08623 2.08287 2.09144 2.08977 2.08129 2.08679 2.92250 2.08890 2.09389 2.87375 2.57609 2.08600 2.09044 2.08870 2.09912 2.08914 2.91596 2.09809 2.09054 2.87063 2.57934 2.08691 2.08734 2.08694 2.90917 2.09531 2.08836 2.86369 2.07845 2.09148 2.09177 2.09221 2.80111 2.05786 1.89257 1.88133 1.88196 1.91862 1.89452 1.80309 1.99481 1.81480 2.02703 1.80903 1.89632 1.97242 1.87546 1.99098 1.91374 1.98076 1.94168 1.85394 1.92802 1.87848 1.87528 1.97228 1.93871 1.86159 1.97252 1.83604 1.87332 1.83802 2.01722 1.85846 1.96939 1.91201 1.86476 1.89490 1.89518 1.94850 1.91943 1.89976 1.90605 1.97919 1.91061 1.89328 1.90207 1.91883 1.85583 1.82917 1.92539 1.92879 1.94988 1.94993 1.88121 1.94547 1.92472 1.92241 1.91207 1.89819 1.85878 1.87056 1.91006 1.94281 1.91101 1.95754 1.87176 1.93806 1.91671 1.90710 1.93078 1.89816 1.87160 2.02671 2.14509 2.11131 1.95702 1.93295 1.94838 1.86989 1.88789 1.86340 1.94271 1.89532 1.92448 1.91794 1.92013 1.86134 1.97697 1.89902 1.91582 1.89384 1.91072 1.86392 2.11697 2.27772 1.88850 1.96279 1.94100 1.92479 1.88323 1.87009 1.87846 1.92186 1.92367 1.93538 1.89911 1.91739 1.86535 2.18386 2.09102 2.00820 1.95081 1.93173 1.78108 1.93622 1.92542 1.93344 1.85303 1.89309 1.89287 1.95734 1.96593 1.89891 1.93032 2.21720 2.13550 2.11909 1.87160 2.29249 1.16629 -1.02724 3.09449 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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 R63 1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 15 16 16 17 17 17 18 18 19 19 19 20 20 21 21 21 22 22 22 23 23 24 25 25 26 26 5 48 25 27 24 59 27 6 7 12 9 11 17 8 15 28 10 13 29 14 20 30 16 19 21 13 31 32 14 33 34 35 36 37 38 18 39 40 18 23 41 42 43 44 45 22 46 47 25 26 49 50 51 24 52 53 24 54 55 56 57 27 58 1.4922 0.9916 1.4748 1.4481 1.4845 0.9923 1.2424 1.5749 1.5589 1.5413 1.5999 1.5611 1.5459 1.5587 1.5479 1.1149 1.5858 1.5485 1.114 1.5736 1.5101 1.1093 1.5424 1.5629 1.5616 1.5432 1.1084 1.1088 1.5501 1.104 1.1022 1.1067 1.1059 1.1014 1.1043 1.5465 1.1054 1.108 1.5207 1.3632 1.1039 1.1062 1.1053 1.1108 1.1055 1.5431 1.1103 1.1063 1.5191 1.3649 1.1043 1.1046 1.1044 1.5395 1.1088 1.1051 1.5154 1.0999 1.1068 1.1069 1.1072 1.4823 1.089 -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 = -0.0001|-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 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 A126 5 25 24 1 1 1 6 6 7 5 5 5 9 9 11 5 5 5 8 8 15 7 7 7 10 10 13 6 6 6 14 14 20 8 8 8 16 16 19 6 6 6 13 13 31 5 5 5 14 14 33 8 8 8 11 11 35 9 9 9 12 12 37 7 7 7 18 18 39 10 10 18 6 6 6 41 41 42 15 15 15 16 16 44 10 10 10 22 22 46 9 9 25 10 10 10 49 49 50 19 19 19 24 24 52 16 16 24 3 3 3 22 22 23 2 2 2 20 20 56 20 20 27 2 2 4 1 2 3 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 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 48 27 59 6 7 12 7 12 12 9 11 17 11 17 17 8 15 28 15 28 28 10 13 29 13 29 29 14 20 30 20 30 30 16 19 21 19 21 21 13 31 32 31 32 32 14 33 34 33 34 34 11 35 36 35 36 36 12 37 38 37 38 38 18 39 40 39 40 40 18 23 23 41 42 43 42 43 43 16 44 45 44 45 45 22 46 47 46 47 47 25 26 26 49 50 51 50 51 51 24 52 53 52 53 53 24 54 54 22 23 55 23 55 55 20 56 57 56 57 57 27 58 58 4 26 26 108.4362 107.7921 107.8285 109.929 108.5481 103.3092 114.2942 103.9804 116.1405 103.6496 108.6513 113.0116 107.456 114.0748 109.6492 113.4892 111.2503 106.2231 110.4675 107.6289 107.4459 113.0033 111.0797 106.6614 113.0168 105.1972 107.3334 105.311 115.5779 106.482 112.8379 109.5502 106.8429 108.5701 108.5856 111.6411 109.9752 108.8485 109.2087 113.3991 109.4699 108.4767 108.9808 109.941 106.3315 104.8038 110.317 110.5114 111.7199 111.7227 107.7855 111.4673 110.2782 110.1462 109.5537 108.7584 106.5004 107.1754 109.4383 111.3149 109.4929 112.159 107.2441 111.0426 109.8193 109.269 110.6257 108.7564 107.2345 116.122 122.9049 120.9689 112.1289 110.7501 111.634 107.1369 108.168 106.7649 111.3093 108.594 110.2647 109.8898 110.0151 106.6471 113.2719 108.8059 109.7682 108.5092 109.476 106.7945 121.2935 130.5035 108.203 112.4595 111.2108 110.2824 107.9012 107.1485 107.6277 110.1147 110.2179 110.889 108.8108 109.8581 106.8769 125.1262 119.8067 115.0616 111.773 110.68 102.0483 110.9374 110.3183 110.778 106.1707 108.4662 108.4537 112.1473 112.6396 108.7993 110.5992 127.0361 122.355 121.415 107.2346 131.3497 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 48 48 48 27 27 27 25 25 59 59 59 1 1 1 7 7 7 12 12 12 1 1 1 6 6 6 12 12 12 1 1 1 6 6 6 7 7 7 5 5 5 11 11 11 17 17 17 5 5 5 9 9 9 17 17 17 5 5 5 9 9 9 11 11 11 5 5 5 15 15 15 28 28 28 5 5 5 8 8 8 28 28 28 7 7 7 13 13 13 29 29 29 7 7 7 10 10 10 29 29 29 6 6 6 20 20 20 30 30 30 6 6 14 14 30 30 8 8 19 19 21 21 8 8 8 16 16 16 21 21 21 8 8 8 16 16 16 19 19 19 6 6 6 31 31 31 32 32 32 5 5 5 33 33 33 34 34 34 7 7 7 39 39 39 40 40 40 10 10 10 23 23 23 10 10 18 18 10 10 10 46 46 46 47 47 47 9 9 9 26 26 26 9 9 25 25 19 19 19 52 52 52 53 53 53 16 16 16 54 54 54 20 20 58 1 1 1 2 2 2 2 2 3 3 3 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 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 26 26 26 5 5 5 25 25 25 27 27 24 24 24 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 11 11 11 11 11 11 11 11 11 17 17 17 17 17 17 17 17 17 8 8 8 8 8 8 8 8 8 15 15 15 15 15 15 15 15 15 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 20 20 20 20 20 20 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 23 23 23 23 22 22 22 22 22 22 22 22 22 25 25 25 25 25 25 26 26 26 26 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 27 27 27 6 7 12 20 56 57 4 26 22 23 55 9 11 17 9 11 17 9 11 17 8 15 28 8 15 28 8 15 28 14 33 34 14 33 34 14 33 34 14 20 30 14 20 30 14 20 30 13 31 32 13 31 32 13 31 32 41 42 43 41 42 43 41 42 43 10 13 29 10 13 29 10 13 29 18 39 40 18 39 40 18 39 40 16 19 21 16 19 21 16 19 21 11 35 36 11 35 36 11 35 36 12 37 38 12 37 38 12 37 38 25 26 25 26 25 26 18 23 18 23 18 23 22 46 47 22 46 47 22 46 47 49 50 51 49 50 51 49 50 51 8 35 36 8 35 36 8 35 36 9 37 38 9 37 38 9 37 38 16 44 45 16 44 45 16 44 45 15 44 45 15 44 45 24 54 24 54 24 52 53 24 52 53 24 52 53 2 56 57 2 56 57 27 58 27 58 3 23 55 3 23 55 3 23 55 3 22 55 3 22 55 2 4 2 66.8236 -58.8565 177.3011 0.1707 -120.5371 121.4545 -179.8301 -0.0965 -66.6978 57.5014 175.4246 73.5549 -172.3803 -50.4466 -164.108 -50.0431 71.8905 -36.4811 77.5837 -160.4826 172.5263 -62.1574 54.4688 49.4388 174.7551 -68.6186 -71.6787 53.6376 170.2639 -76.3993 163.2016 44.1052 38.4258 -81.9733 158.9303 164.9009 44.5018 -74.5946 20.7402 -104.5117 137.0239 -94.1799 140.5683 22.1038 144.0459 18.794 -99.6704 54.8674 -67.0617 177.3064 166.4121 44.483 -71.1489 -69.0926 168.9783 53.3464 66.1906 -174.1914 -55.3692 -51.8808 67.7372 -173.4406 -172.4379 -52.8199 66.0023 -178.2831 -50.0482 66.609 55.9828 -175.7822 -59.1251 -61.0423 67.1927 -176.1502 176.4 53.7267 -63.6358 -56.6142 -179.2874 63.35 60.524 -62.1492 -179.5118 -51.2828 -170.8321 68.7138 -178.5036 61.9471 -58.507 64.6995 -54.8498 -175.3039 54.1568 -67.7609 174.9765 -177.6156 60.4667 -56.7959 -62.0875 175.9948 58.7322 2.3602 -116.2896 125.3418 129.3018 10.652 -107.7166 -111.8051 129.5452 11.1765 -101.0987 78.8714 137.6209 -42.4091 17.1657 -162.8643 50.7588 -128.4963 169.4352 -9.8199 -70.9617 109.7832 160.6893 39.9239 -76.6107 42.0225 -78.7429 164.7224 -77.361 161.8736 45.339 -57.6572 63.4878 -177.1892 62.1755 -176.6795 -57.3565 -177.7458 -56.6008 62.7222 -58.6553 63.6804 179.7164 63.5461 -174.1183 -58.0823 179.7212 -57.9431 58.0929 -25.2398 93.3746 -147.6975 94.223 -147.1626 -28.2348 -144.9373 -26.3229 92.6049 54.8693 -66.2297 177.2569 177.0752 55.9762 -60.5372 -65.3993 173.5017 56.9883 -53.7543 66.5834 -176.2859 125.5163 -114.146 2.9848 -3.1934 177.7002 177.5866 -1.5198 -62.2084 57.8456 175.99 58.7247 178.7787 -63.0768 174.9299 -65.0161 53.1284 179.7879 -61.912 61.2309 -0.1881 118.1119 -118.7451 -179.8409 -0.9637 0.1322 179.0093 170.344 46.2891 -76.8518 49.4426 -74.6123 162.2468 -67.2443 168.7008 45.5599 -140.3118 -15.6361 107.2396 38.8322 163.5079 -73.6164 -0.0248 179.6723 -178.9638 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 340.24369999999976 AuxInfo=1/0/N:21,17,18,15,22,13,14,19,11,12,26,23,25,20,16,24,9,8,7,27,10,6,5,3,4,1,2/CRV:11.3,12.3,14.3,15.3,20.3,25.1/rA:59OOOO1CCCCCCCCCCCC3CCCC3CCC3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s7;s6;s8;s6;s5;s8s11;s9s12;s7;s10;s6;s15s16;s10;s9;s10;s19;s16;s3s22s23;s2s20;s20;s2s4s26;s7;s8;s9;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s17;s18;s18;s19;s19;s1;s21;s21;s21;s22;s22;s23;s24;s25;s25;s26;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5796613 0.0879026 0.0837422 -9.96406 -9.96080 -9.94491 -9.92582 -9.92519 -9.92364 -9.91735 -9.91011 -9.90849 -9.90610 -9.90412 -9.89997 -9.89883 -9.89872 -9.89692 -9.89685 -9.89532 -9.89413 -9.89344 -9.89155 -9.89102 -9.88783 -1.02704 -0.95600 -0.94313 -0.94256 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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 -4.5772 5.0865 0.1869 6.8453 -238.8270 -162.0736 -154.9638 18.0693 -17.9174 -0.5987 -53.5388 23.2146 30.3243 18.0693 -17.9174 -0.5987 -158.2611 1.0186 -7.2727 -12.9770 165.5499 -0.1885 5.9816 -9.8326 -5.8651 19.1930 -18656.9363 -1749.4369 -1028.0870 549.7568 -949.9788 117.5824 -0.0400 49.0280 -26.6294 -2760.6941 -2407.4205 -457.0729 -10.1594 -18.2151 -11.7453 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 340.24369999999976 AuxInfo=1/0/N:21,17,18,15,22,13,14,19,11,12,26,23,25,20,16,24,9,8,7,27,10,6,5,3,4,1,2/CRV:11.3,12.3,14.3,15.3,20.3,25.1/rA:59OOOO1CCCCCCCCCCCC3CCCC3CCC3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s7;s6;s8;s6;s5;s8s11;s9s12;s7;s10;s6;s15s16;s10;s9;s10;s19;s16;s3s22s23;s2s20;s20;s2s4s26;s7;s8;s9;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s17;s18;s18;s19;s19;s1;s21;s21;s21;s22;s22;s23;s24;s25;s25;s26;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5849421 0.0824009 0.0792429 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= 308 309 310 310 313 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 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= 21678 LenP2D= 67243. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 334 RedAO= T EigKep= 7.28D-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= 304 305 305 307 308 MxSgAt= 59 MxSgA2= 59. 1 Closed 1 0 1 -1194.31907438148 -1194.52866733595 -0.209592954466 -1194.70791260784 -0.179245271893 -1192.86495660445 1.842956003387 -1194.72434122246 -1.859384618011 -1194.92448173873 -0.200140516270 -1194.92605903950 -0.001577300765 -1194.92764186719 -0.001582827697 -1194.92781717498 -0.000175307788 -1194.92782337076 -0.000006195783 -1194.92838766986 -0.000564299099 -1194.92840172460 -0.000014054732 -1194.92839686101 0.000004863589 -1194.92840239707 -0.000005536067 -1194.92840261559 -0.000000218520 -1194.92840261897 -0.000000003372 -1194.92840261958 -0.000000000619 -1194.92840261961 -0.000000000030 -1194.92840261964 -0.000000000024 -1194.92840262 19 1.190652158255e+03 -8.187211817874e+03 3.100300671669e+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. -1.80080705e+00 2.00118789e+00 7.35155383e-02 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 8 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 0.012562028 -0.020420602 -0.005276125 0.039067551 0.022425279 0.022619150 -0.036429435 -0.010193382 -0.014265063 0.036989828 -0.032137366 0.014388244 -0.021003504 0.008447909 -0.010963507 0.004304367 0.012790512 0.007462015 -0.005378255 0.000041829 -0.008897128 0.001848727 -0.000224432 0.007693435 0.012348979 -0.002676905 -0.007798141 -0.001100077 0.004622191 -0.003142761 0.000954431 -0.002822300 -0.001440272 0.000975678 -0.006932430 -0.002904634 -0.002860638 -0.000741884 -0.000227472 -0.007536237 0.005613600 -0.016311006 0.007178708 -0.000332986 0.001932044 0.008292222 0.000291575 0.001498096 -0.003613366 -0.003218340 -0.000526258 -0.003121792 0.001219628 -0.000660451 0.002782743 -0.002330146 0.002044527 -0.043420078 0.020872775 -0.011577399 0.002021768 0.001233525 0.003283844 0.004295566 0.006485154 -0.005479127 0.002760251 0.002593246 -0.002754953 0.015926932 0.004895107 0.002320893 -0.000712865 0.010610940 -0.000340088 0.012849627 -0.008050511 -0.000047274 -0.026290695 -0.025585461 -0.017103575 0.001022858 0.002354431 0.010862495 -0.002136262 -0.002210592 -0.007886394 -0.001387737 0.009437016 0.001951885 0.001199460 -0.002585918 -0.007672837 0.004797267 0.005166482 0.002188833 -0.008143126 -0.000521589 0.001362218 -0.003298838 -0.005598018 0.003772760 -0.000495597 0.000320162 0.008165323 -0.005451038 0.004795450 -0.001799254 0.006267647 -0.000771661 0.003228515 0.000179971 0.003914883 -0.004722305 0.006464122 -0.003538125 0.000782472 -0.000162869 0.000494807 -0.006781360 0.006173306 -0.004614781 0.000249716 0.002096185 0.005694800 0.000371556 -0.006553022 0.001694252 0.003931070 0.002709124 -0.000127988 0.009200842 -0.005277959 -0.003911020 -0.001375839 0.003485098 -0.001492382 -0.006807436 0.003676827 0.005194088 0.002913052 0.000105927 -0.000854729 0.017371514 0.004531230 -0.004197334 0.003552903 0.002025145 0.006322205 0.000346144 -0.005120086 -0.001855897 0.000212651 -0.001243205 -0.003707940 0.007546851 -0.003723288 0.003544643 -0.003347056 -0.004321303 -0.006371207 -0.001608983 -0.006845879 0.000778915 -0.006818014 0.002703820 0.007258920 -0.004090409 -0.002568073 0.006025991 0.005856814 -0.003222691 -0.004903511 0.000057241 -0.001179477 -0.002210879 0.015458019 0.043420078 0.009660843 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1194.95806683444 -1194.95811428348 -0.000047449038 -1194.95811317175 0.000001111721 -1194.95811463513 -0.000001463376 -1194.95811472309 -0.000000087965 -1194.95811474844 -0.000000025348 -1194.95811475009 -0.000000001645 -1194.95811475012 -0.000000000035 -1194.95811475024 -0.000000000117 -1194.95811475 9 1.188916215466e+03 -8.088772728709e+03 3.052072328187e+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 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-10.018180 -9.969210 -9.966266 -9.951405 -9.944030 -9.933496 -9.928966 -9.928116 -9.917462 -9.915780 -9.914808 -9.913788 -9.910469 -9.905837 -9.905182 -9.902853 -9.902634 -9.902496 -9.901324 -9.899527 -9.897847 -9.897055 -9.895977 -0.992971 -0.936773 -0.931954 -0.921503 -0.799661 -0.784814 -0.754351 -0.731555 -0.725233 -0.705428 -0.689352 -0.675028 -0.668725 -0.652870 -0.636406 -0.623695 -0.613484 -0.575412 -0.566591 -0.561099 -0.545702 -0.524738 -0.522498 -0.511908 -0.498602 -0.489419 -0.467472 -0.460749 -0.452445 -0.448552 -0.444318 -0.438886 -0.422067 -0.421034 -0.412720 -0.407784 -0.405014 -0.397131 -0.393973 -0.382025 -0.376928 -0.372664 -0.370506 -0.365655 -0.360574 -0.358029 -0.357278 -0.355237 -0.347781 -0.342217 -0.336432 -0.335239 -0.334514 -0.327846 -0.323937 -0.315337 -0.312989 -0.308511 -0.303830 -0.301021 -0.295988 -0.293136 -0.290966 -0.282147 -0.278323 -0.274831 -0.266134 -0.255456 -0.251691 -0.239694 -0.227375 -0.223249 -0.219231 -0.207747 -0.082393 -0.031419 0.017709 0.026752 0.040580 0.049176 0.056631 0.061308 0.062506 0.068234 0.079384 0.081342 0.085242 0.093464 0.094291 0.098324 0.102202 0.104535 0.109287 0.114172 0.116823 0.121135 0.123836 0.124968 0.128265 0.131054 0.132578 0.135627 0.137280 0.145194 0.148768 0.152654 0.154125 0.157285 0.159235 0.164484 0.169359 0.170983 0.175377 0.176749 0.182358 0.186493 0.189071 0.191333 0.194560 0.198352 0.202524 0.206490 0.210554 0.214257 0.216047 0.221295 0.223852 0.226543 0.237233 0.242649 0.244179 0.246539 0.249140 0.252293 0.258748 0.265793 0.271818 0.276235 0.280819 0.285953 0.293271 0.302817 0.306056 0.312883 0.319861 0.321277 0.328695 0.331692 0.333899 0.344363 0.349935 0.355340 0.357128 0.359282 0.363813 0.370903 0.377004 0.379259 0.385331 0.391957 0.393694 0.401267 0.404591 0.408484 0.410658 0.412465 0.420613 0.425278 0.435557 0.444291 0.446880 0.457813 0.460263 0.466832 0.470406 0.474397 0.479496 0.489518 0.490909 0.497721 0.507167 0.515162 0.519696 0.525559 0.533621 0.535179 0.552835 0.555862 0.563020 0.571292 0.579301 0.585714 0.599807 0.615142 0.623461 0.631344 0.637301 0.642938 0.649343 0.664229 0.679175 0.691847 0.701938 0.718271 0.747520 0.757768 0.768905 0.771541 0.778508 0.792485 0.799332 0.813378 0.823141 0.830733 0.844061 0.846084 0.856567 0.868263 0.882594 0.885850 0.890165 0.904778 0.911387 0.917077 0.930668 0.940881 0.953989 0.964710 0.979272 0.985493 0.989461 1.003905 1.011867 1.016115 1.019878 1.029569 1.037296 1.047979 1.058120 1.063661 1.079612 1.086606 1.100724 1.112245 1.117787 1.125556 1.133437 1.146584 1.156074 1.163338 1.167070 1.178897 1.181231 1.195764 1.202984 1.219725 1.221659 1.239178 1.245293 1.251234 1.261815 1.280222 1.313152 1.319470 1.338406 1.357272 1.363512 1.372978 1.399662 1.406348 1.422363 1.466150 1.481934 1.542626 1.594271 1.626426 1.638860 1.724872 1.737408 1.826039 22.360583 22.406415 22.476694 22.508041 22.558153 22.571379 22.579955 22.600784 22.613683 22.627652 22.639945 22.650476 22.669842 22.672918 22.678042 22.682771 22.697338 22.716892 22.731812 22.744304 22.760046 22.768347 22.791642 41.498064 41.510204 41.556888 41.579058 29.116414 29.117104 29.118530 29.117091 15.956874 15.956751 15.959349 15.959900 15.954054 15.958487 15.956943 15.958521 15.952650 15.957533 15.956349 15.954986 15.956420 15.957043 15.956150 15.956851 15.956208 15.955330 15.955410 15.956478 15.956629 15.954155 15.955686 2.437061 2.459153 2.716579 2.511480 1.386766 1.392579 1.587806 1.459334 1.438041 1.427170 1.522746 1.466231 1.624143 1.554854 1.537128 1.412418 1.456406 1.443259 1.422984 1.387112 1.395836 1.430695 1.421459 1.745811 1.418871 1.451896 1.227377 1.206734 1.362873 1.113732 1.162660 1.114758 1.094427 1.147900 1.277151 1.253295 1.171408 1.175263 1.189717 1.186332 1.124265 1.443080 1.426243 1.159140 1.245732 1.291142 1.696800 1.581989 1.287918 1.326377 1.244327 1.394375 1.253510 1.682691 1.458539 1.321330 1.263147 1.499661 1.482453 1.287066 1.428541 1.562972 1.524412 1.443843 1.414951 1.687115 1.745890 1.668962 1.842180 2.041378 1.744628 2.043509 2.402172 1.778431 1.791421 1.498528 1.838504 1.531976 1.852325 1.212748 1.368887 1.200874 1.132660 1.363638 1.207858 1.251956 1.236310 1.353259 1.087304 1.229522 1.248807 1.312780 1.226543 1.491309 1.264792 1.269658 1.202919 1.335095 1.287325 1.262150 1.467565 1.234226 1.509996 1.335672 1.600624 1.387941 1.521403 1.271976 1.393512 1.562474 1.197211 1.491896 1.431027 1.297931 1.674546 1.357034 1.499790 1.394474 1.401092 1.397768 1.491706 1.426951 1.565543 1.379357 1.450627 1.410229 1.488532 1.580014 1.541838 1.501162 1.379143 1.556686 1.553147 1.650533 1.655112 1.800378 1.780207 1.626669 1.633190 1.586983 1.485530 1.726365 1.608365 1.715506 1.990492 1.800937 1.820413 1.769642 1.483509 1.705328 1.770825 1.924592 1.905017 1.879071 2.031517 2.090861 2.009187 2.073213 1.870795 2.071331 1.960578 1.990875 1.940347 2.050626 1.977887 2.339439 2.073776 2.196037 2.004041 1.955978 2.157916 2.411023 2.274974 1.942817 2.180672 2.370496 2.036115 2.109373 1.806172 2.956921 2.249581 2.399834 2.261507 2.143023 2.322510 2.499782 2.042263 2.082275 2.043480 1.988960 2.011113 2.118506 2.301916 2.049007 2.010757 2.217098 2.215410 2.050638 2.298815 2.270208 2.093824 2.268174 2.243405 2.207969 2.316224 2.406386 2.468876 2.211837 2.379068 2.406104 2.559050 2.474090 2.581252 2.614653 2.604611 2.736117 2.415812 3.010532 2.659470 2.649564 2.776817 2.844235 2.864166 2.965765 2.835784 2.878674 3.011633 2.898099 3.004247 2.976936 2.946396 2.974056 3.033855 2.923563 2.903946 2.908449 2.911783 2.757731 2.893233 2.912133 2.894699 2.892104 2.824021 2.766960 2.856651 2.699117 2.885381 2.731531 2.727953 2.750092 2.779327 2.726774 2.839279 2.837205 2.721747 2.789705 2.743250 2.820812 2.741941 2.841586 2.796047 2.787212 2.800817 2.801009 3.004436 2.977459 2.913384 2.971979 2.996022 3.066133 3.455719 3.236349 3.040217 3.246866 3.294215 3.617362 4.880261 4.597255 5.294622 5.208735 57.411015 57.414239 57.410675 57.414217 57.408559 57.393727 57.409604 57.406092 57.403610 57.408058 57.390431 57.409270 57.399756 57.386721 57.389559 57.385987 57.376536 57.399789 57.386744 57.398362 57.403922 57.399958 57.407917 105.849469 105.849355 105.841374 105.843107 1.188916215466D+03 PT17155.300S 2017-06-28T06:53:09.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 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 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 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 1.13226 0.85944 0.93662 0.94327 1.25546 1.19789 1.01939 0.44422 0.42740 0.21948 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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 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 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 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 1.13235 0.85939 0.94152 0.94560 1.25333 1.16341 1.01819 0.46497 0.43016 0.24013 1.13249 0.85919 0.96144 0.88839 1.13072 1.02444 1.23320 0.33884 0.22408 0.42576 1.13239 0.85942 0.95020 0.90939 1.05350 1.30924 1.06277 0.36534 0.51824 0.27809 1.13254 0.85913 0.98055 0.84504 1.14716 1.19078 1.03504 0.31353 0.36134 0.34649 1.17454 0.81368 0.73062 0.62020 0.83650 0.78189 0.86161 -0.01463 -0.06910 0.04162 1.17442 0.81379 0.72065 0.56024 0.83544 0.86154 0.85346 -0.03086 -0.05629 -0.10725 1.17432 0.81388 0.71391 0.64302 0.85722 0.87226 0.89029 -0.02066 0.07036 0.16558 1.17436 0.81391 0.71658 0.63250 0.85188 0.85647 0.89362 -0.00351 0.03147 0.14812 1.17432 0.81391 0.71831 0.67339 0.85171 0.91209 0.85847 0.01556 0.10799 0.08394 1.17437 0.81375 0.71451 0.62963 0.85801 0.86079 0.84980 -0.00111 -0.07018 -0.08593 1.17430 0.81407 0.71883 0.67926 0.86842 0.88402 0.90490 0.13054 0.15645 0.20306 1.17425 0.81409 0.72199 0.65566 0.87916 0.93302 0.86451 0.15720 0.28134 0.12550 1.17425 0.81408 0.71665 0.67644 0.87208 0.88947 0.91011 0.11616 0.16505 0.19215 1.17430 0.81412 0.72251 0.65522 0.88143 0.88158 0.89150 0.13963 0.14931 0.18616 1.17427 0.81413 0.71985 0.65456 0.87047 0.88694 0.90643 0.08572 0.16184 0.19284 1.17446 0.81384 0.75086 0.40821 0.89635 0.88311 0.77156 -0.08016 -0.21994 0.11794 1.17421 0.81421 0.71794 0.74976 0.92453 0.92072 0.87572 0.24171 0.27887 0.16257 1.17424 0.81412 0.71776 0.70424 0.87972 0.89201 0.90835 0.15905 0.16467 0.22838 1.17429 0.81414 0.71970 0.66534 0.86076 0.89168 0.90693 0.07113 0.17979 0.20511 1.17450 0.81379 0.76436 0.41482 0.88333 0.90474 0.75543 -0.10225 -0.13134 0.15045 1.17424 0.81420 0.72124 0.73399 0.92459 0.92069 0.86250 0.26008 0.24981 0.15464 1.17428 0.81415 0.72237 0.64235 0.87372 0.88914 0.90315 0.13576 0.16286 0.18911 1.17441 0.81398 0.74204 0.61697 0.89355 0.90806 0.80061 0.17254 0.18808 0.23080 1.17445 0.81406 0.74269 0.55763 0.72898 0.88083 0.93631 0.03937 -0.00479 0.20415 1.17436 0.81410 0.74334 0.67630 0.77496 0.91335 0.92368 0.10095 0.13312 0.20040 1.17433 0.81401 0.74683 0.59629 0.86916 0.96152 0.80563 0.11455 0.23333 0.21184 1.17467 0.81391 0.80348 0.26464 0.88688 0.77831 0.77230 0.12508 0.06054 0.15271 0.51587 0.27560 0.51496 0.27182 0.51751 0.29026 0.51671 0.26003 0.51447 0.27974 0.51656 0.25598 0.51246 0.23698 0.51676 0.26714 0.51646 0.25432 0.51573 0.22625 0.51580 0.26255 0.51261 0.24572 0.51561 0.25840 0.51010 0.24534 0.51089 0.26711 0.51268 0.25664 0.51215 0.27619 0.51426 0.25721 0.51379 0.27976 0.51591 0.27552 0.48944 0.17704 0.51353 0.26924 0.51307 0.26189 0.51186 0.25826 0.51339 0.29141 0.51348 0.26149 0.51295 0.23774 0.51692 0.25485 0.50795 0.24958 0.50833 0.25387 0.50641 0.18098 0.48992 0.18612 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 O 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 -0.449054 -0.218561 -0.438569 -0.211603 0.223079 0.374849 -0.180179 -0.115396 -0.209689 0.256357 -0.533847 -0.606725 -0.526443 -0.495769 -0.467041 0.483776 -0.860227 -0.642528 -0.488875 0.372161 -0.815978 -0.506894 -0.541046 -0.073681 -0.454561 -0.527505 0.167478 0.208536 0.213226 0.192228 0.223264 0.205788 0.227462 0.250564 0.216099 0.229217 0.258020 0.221657 0.241667 0.225998 0.244554 0.222003 0.230686 0.211664 0.228536 0.206455 0.208571 0.333521 0.217225 0.225038 0.229872 0.195199 0.225033 0.249315 0.228229 0.242470 0.237794 0.312613 0.323968 0.00000 -2.00309524e+00 1.32571235e+00 -1.51756360e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.0914 3.3696 -0.3857 6.1176 -249.9096 -158.9067 -157.8341 10.7574 -24.8033 -2.3134 -61.0261 29.9768 31.0493 10.7574 -24.8033 -2.3134 -259.3924 -30.6381 -16.6746 -0.4007 62.3006 -32.1288 -1.2815 -14.5460 -7.0670 11.1750 -20650.6993 -1681.3000 -1075.2174 140.2697 -1444.8590 -93.7950 -24.9654 -45.7698 -46.9223 -2748.5539 -2667.1581 -457.9655 -40.5137 -40.4768 -48.9694 0 -1194.9581148 5.206E-9 2.022E-5 -45.3714263,22.2869982,23.084428,7.9978883,-18.4406096,-1.7199765 C01 [X(C23H32O4)] -2.0030952 1.3257123 -0.1517564 @ 0.000044184 -0.000005605 0.000010351 -0.000002125 0.000081633 -0.000000906 -0.000014530 -0.000014216 -0.000013883 -0.000024272 0.000035058 -0.000000583 -0.000010589 0.000065668 -0.000041874 -0.000007793 -0.000054475 -0.000028337 0.000028873 -0.000025673 -0.000008857 -0.000022780 0.000007668 -0.000024465 -0.000074223 0.000027113 0.000042873 0.000001648 -0.000029700 0.000038527 0.000025350 0.000007032 -0.000006022 -0.000029463 -0.000029656 0.000014955 -0.000030410 -0.000006642 0.000019810 0.000024356 0.000018309 0.000008309 0.000011169 0.000014316 -0.000013093 0.000004967 0.000010655 -0.000012163 0.000031809 0.000008931 0.000006080 -0.000015693 -0.000003890 0.000010455 0.000012561 -0.000002694 -0.000010590 0.000065173 0.000022898 -0.000001891 0.000011112 -0.000001137 -0.000043124 -0.000018315 -0.000023400 0.000014234 0.000001747 -0.000026819 -0.000015795 0.000020410 0.000005991 0.000007467 -0.000018618 -0.000047911 0.000018911 -0.000025784 -0.000014715 0.000038941 0.000048117 -0.000078796 -0.000012529 -0.000001091 0.000003460 -0.000002178 -0.000004286 0.000003159 -0.000002202 0.000001532 0.000014247 0.000016342 -0.000002697 0.000014556 0.000007429 -0.000003714 0.000004407 0.000009120 0.000001343 0.000019308 -0.000010929 0.000003633 0.000018988 -0.000009771 -0.000010279 0.000004719 0.000011950 -0.000003399 -0.000006417 0.000007081 0.000005664 0.000007906 -0.000014585 -0.000009060 0.000000066 -0.000015443 0.000004223 -0.000011688 -0.000009262 -0.000001608 0.000000404 -0.000001493 -0.000004160 -0.000015010 0.000001399 -0.000002850 -0.000001113 -0.000002296 0.000005243 -0.000013018 0.000006658 0.000005547 -0.000006566 -0.000012284 0.000004883 -0.000007568 -0.000010936 -0.000005377 0.000011549 0.000003962 0.000001909 -0.000001400 0.000014125 -0.000011973 -0.000011560 0.000006259 -0.000002355 -0.000003913 0.000011748 0.000010029 -0.000001260 0.000006904 -0.000010130 -0.000009466 0.000005028 0.000004724 -0.000005712 0.000005717 -0.000002488 0.000000488 -0.000002349 0.000002916 -0.000001971 -0.000002829 -0.000003529 0.000010905 0.000000781 0.000003299 0.000018287 0.000000658 -0.000002652 0.000015345 0.000004615 -0.000013301 0.000013712 -0.000020545 0.000003123 -0.000004787 0.000000524 340.24369999999976 AuxInfo=1/0/N:21,17,18,15,22,13,14,19,11,12,26,23,25,20,16,24,9,8,7,27,10,6,5,3,4,1,2/CRV:11.3,12.3,14.3,15.3,20.3,25.1/rA:59OOOO1CCCCCCCCCCCC3CCCC3CCC3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s7;s6;s8;s6;s5;s8s11;s9s12;s7;s10;s6;s15s16;s10;s9;s10;s19;s16;s3s22s23;s2s20;s20;s2s4s26;s7;s8;s9;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s17;s18;s18;s19;s19;s1;s21;s21;s21;s22;s22;s23;s24;s25;s25;s26;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000099526 EM64L-G09RevD.01 28-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 171 C1[X(C23H32O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 340.24369999999976 0 1 AuxInfo=1/0/N:21,17,18,15,22,13,14,19,11,12,26,23,25,20,16,24,9,8,7,27,10,6,5,3,4,1,2/CRV:11.3,12.3,14.3,15.3,20.3,25.1/rA:59OOOO1CCCCCCCCCCCC3CCCC3CCC3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s7;s6;s8;s6;s5;s8s11;s9s12;s7;s10;s6;s15s16;s10;s9;s10;s19;s16;s3s22s23;s2s20;s20;s2s4s26;s7;s8;s9;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s17;s18;s18;s19;s19;s1;s21;s21;s21;s22;s22;s23;s24;s25;s25;s26;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18065.inp" -scrdir="/scratch/" chk=000099526-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 000099526 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 16 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 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 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| 0.000774 0.000122 0.053189 0.014085 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.824891e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2652.8261548092 334 776 334 101 101 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 C23H32O4 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 0 340.24369999999976 AuxInfo=1/0/N:21,17,18,15,22,13,14,19,11,12,26,23,25,20,16,24,9,8,7,27,10,6,5,3,4,1,2/CRV:11.3,12.3,14.3,15.3,20.3,25.1/rA:59OOOO1CCCCCCCCCCCC3CCCC3CCC3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s7;s6;s8;s6;s5;s8s11;s9s12;s7;s10;s6;s15s16;s10;s9;s10;s19;s16;s3s22s23;s2s20;s20;s2s4s26;s7;s8;s9;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s17;s18;s18;s19;s19;s1;s21;s21;s21;s22;s22;s23;s24;s25;s25;s26;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5849422 0.0824009 0.0792429 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= 21678 LenP2D= 67243. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 334 RedAO= T EigKep= 7.28D-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= 303 305 307 308 308 MxSgAt= 59 MxSgA2= 59. 1 Closed 1 0 1 -1194.38696113881 -1194.57801619558 -0.191055056770 -1194.70089606196 -0.122879866380 -1193.38640630770 1.314489754260 -1194.83285789874 -1.446451591034 -1194.94059656107 -0.107738662329 -1194.95547154439 -0.014874983327 -1194.95738374805 -0.001912203654 -1194.95765520669 -0.000271458641 -1194.95766634105 -0.000011134361 -1194.95789622160 -0.000229880549 -1194.95790472760 -0.000008506003 -1194.95789845030 0.000006277297 -1194.95790838154 -0.000009931239 -1194.95790896175 -0.000000580207 -1194.95790897208 -0.000000010330 -1194.95790897236 -0.000000000281 -1194.95790897253 -0.000000000169 -1194.95790897249 0.000000000038 -1194.95790897 19 1.188917228350e+03 -8.088773934991e+03 3.052072642860e+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= 730000000 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. 177 vectors produced by pass 0 Test12= 2.35D-14 1.00D-09 XBig12= 3.75D+02 7.51D+00. AX will form 177 AO Fock derivatives at one time. 177 vectors produced by pass 1 Test12= 2.35D-14 1.00D-09 XBig12= 1.03D+02 2.33D+00. 177 vectors produced by pass 2 Test12= 2.35D-14 1.00D-09 XBig12= 3.16D-01 1.16D-01. 177 vectors produced by pass 3 Test12= 2.35D-14 1.00D-09 XBig12= 1.89D-04 1.38D-03. 87 vectors produced by pass 4 Test12= 2.35D-14 1.00D-09 XBig12= 2.79D-08 1.36D-05. 7 vectors produced by pass 5 Test12= 2.35D-14 1.00D-09 XBig12= 3.46D-12 1.45D-07. 2 vectors produced by pass 6 Test12= 2.35D-14 1.00D-09 XBig12= 2.47D-15 1.93D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 804 with 180 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 251.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 332.171 9.402 225.331 -16.314 -6.820 196.798 480.725 39.020 432.868 -56.622 -34.406 373.681 (Enter /mnt/data/applications/G09/g09/l716.exe) PT18287.100S 2017-06-28T08:09:55.000+02:00 -18.79548 -18.76764 -18.75564 -18.75017 -10.01818 -9.96921 -9.96624 -9.95141 -9.94403 -9.93348 -9.92896 -9.92811 -9.91746 -9.91576 -9.91480 -9.91378 -9.91045 -9.90583 -9.90516 -9.90286 -9.90263 -9.90249 -9.90132 -9.89953 -9.89784 -9.89705 -9.89599 -0.99297 -0.93677 -0.93196 -0.92150 -0.79965 -0.78481 -0.75435 -0.73155 -0.72523 -0.70543 -0.68935 -0.67502 -0.66872 -0.65287 -0.63641 -0.62370 -0.61349 -0.57541 -0.56659 -0.56109 -0.54570 -0.52474 -0.52250 -0.51191 -0.49860 -0.48942 -0.46747 -0.46074 -0.45244 -0.44855 -0.44432 -0.43888 -0.42207 -0.42103 -0.41272 -0.40778 -0.40501 -0.39713 -0.39397 -0.38203 -0.37693 -0.37267 -0.37051 -0.36566 -0.36057 -0.35803 -0.35728 -0.35524 -0.34779 -0.34222 -0.33643 -0.33524 -0.33452 -0.32785 -0.32394 -0.31534 -0.31299 -0.30851 -0.30383 -0.30102 -0.29599 -0.29314 -0.29096 -0.28215 -0.27832 -0.27483 -0.26613 -0.25545 -0.25169 -0.23969 -0.22737 -0.22325 -0.21923 -0.20774 -0.08239 -0.03140 0.01771 0.02676 0.04058 0.04918 0.05663 0.06131 0.06251 0.06824 0.07939 0.08136 0.08524 0.09348 0.09429 0.09833 0.10221 0.10454 0.10929 0.11418 0.11683 0.12115 0.12384 0.12496 0.12826 0.13106 0.13258 0.13563 0.13729 0.14520 0.14877 0.15266 0.15412 0.15728 0.15924 0.16448 0.16936 0.17099 0.17539 0.17675 0.18236 0.18649 0.18908 0.19133 0.19456 0.19836 0.20253 0.20648 0.21055 0.21427 0.21605 0.22131 0.22386 0.22655 0.23724 0.24265 0.24417 0.24654 0.24909 0.25230 0.25876 0.26580 0.27183 0.27624 0.28082 0.28595 0.29328 0.30281 0.30607 0.31290 0.31988 0.32128 0.32871 0.33170 0.33391 0.34438 0.34995 0.35535 0.35714 0.35929 0.36384 0.37090 0.37700 0.37925 0.38534 0.39197 0.39367 0.40127 0.40460 0.40848 0.41067 0.41247 0.42062 0.42528 0.43556 0.44432 0.44689 0.45783 0.46027 0.46685 0.47040 0.47441 0.47952 0.48953 0.49097 0.49773 0.50720 0.51518 0.51970 0.52558 0.53366 0.53520 0.55293 0.55588 0.56303 0.57134 0.57934 0.58575 0.59986 0.61515 0.62347 0.63135 0.63730 0.64298 0.64936 0.66425 0.67923 0.69186 0.70195 0.71829 0.74753 0.75779 0.76891 0.77156 0.77853 0.79247 0.79933 0.81339 0.82313 0.83074 0.84406 0.84609 0.85656 0.86827 0.88258 0.88585 0.89016 0.90479 0.91141 0.91707 0.93067 0.94089 0.95399 0.96472 0.97926 0.98552 0.98945 1.00389 1.01187 1.01612 1.01989 1.02957 1.03732 1.04799 1.05812 1.06367 1.07960 1.08661 1.10073 1.11224 1.11778 1.12556 1.13343 1.14659 1.15608 1.16334 1.16708 1.17889 1.18124 1.19578 1.20298 1.21973 1.22166 1.23919 1.24530 1.25124 1.26182 1.28023 1.31316 1.31947 1.33840 1.35727 1.36351 1.37298 1.39965 1.40635 1.42235 1.46616 1.48195 1.54263 1.59427 1.62643 1.63887 1.72488 1.73742 1.82602 22.36059 22.40642 22.47670 22.50805 22.55815 22.57138 22.57996 22.60078 22.61369 22.62766 22.63994 22.65048 22.66985 22.67292 22.67804 22.68278 22.69735 22.71690 22.73182 22.74431 22.76005 22.76836 22.79165 41.49806 41.51021 41.55688 41.57907 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 O 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 -0.449018 -0.218533 -0.438558 -0.211620 0.222363 0.375767 -0.179698 -0.115082 -0.209770 0.256400 -0.533788 -0.606429 -0.526850 -0.495775 -0.467095 0.484273 -0.860331 -0.642841 -0.489115 0.372066 -0.816238 -0.506863 -0.540953 -0.073731 -0.454661 -0.527544 0.167549 0.208322 0.213101 0.192220 0.223143 0.205777 0.227402 0.250541 0.216105 0.229222 0.257998 0.221634 0.241665 0.226024 0.244533 0.221997 0.230652 0.211708 0.228598 0.206512 0.208560 0.333508 0.217263 0.225096 0.229889 0.195192 0.225020 0.249274 0.228239 0.242501 0.237799 0.312628 0.323955 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 O C C C C C C C C C C C C C C C C C C C C C C C -0.115510 -0.218533 -0.114603 -0.211620 0.222363 0.375767 0.028623 0.098018 -0.017550 0.256400 -0.104868 -0.128486 -0.081524 -0.016143 0.000593 0.484273 -0.163149 -0.202535 -0.074043 0.372066 -0.143989 -0.086651 -0.291679 0.154508 0.025640 -0.214916 0.167549 0.00000 -1.97082694e+00 -1.36374035e+00 2.24203406e-01 3.32170514e+02 9.40219148e+00 2.25330594e+02 -1.63143663e+01 -6.82042832e+00 1.96797503e+02 -18.1199 -1.5558 0.0001 0.0004 0.0007 2.9120 25.0712 28.5711 47.6528 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 25.0695 28.5066 47.5927 53.3545 68.2627 97.6726 123.3392 146.6572 161.9185 166.8396 179.5394 188.3531 195.4534 208.0053 214.3353 236.9739 240.0345 261.9317 272.2663 273.8571 291.9514 298.2030 313.0835 318.2593 329.4452 335.1326 351.5574 372.1356 377.8905 397.4433 424.0858 435.3497 447.6890 460.0835 466.4074 485.2008 496.0067 506.0595 547.3985 559.0311 562.5665 575.5419 613.1972 623.3701 650.6765 660.9972 678.9496 698.1347 709.6179 757.6721 796.0010 801.5459 806.2837 811.9212 819.4803 844.3600 853.9694 863.9833 881.1556 895.2207 902.3836 911.4733 918.1285 931.0872 934.7722 947.1923 957.0801 966.2672 968.1342 981.4676 991.2176 1002.7661 1012.4012 1022.6798 1029.1600 1031.1233 1048.0613 1054.5787 1069.1822 1073.0862 1088.3466 1095.2458 1110.5465 1117.7743 1127.6213 1128.5975 1135.9368 1140.7874 1149.6955 1152.2436 1164.2966 1179.6855 1180.6271 1185.9547 1196.6640 1203.5499 1219.9005 1228.6737 1236.1193 1240.5717 1246.3074 1254.9310 1259.5932 1277.1341 1285.7638 1294.5672 1298.9963 1304.1405 1311.2091 1316.3648 1321.2961 1328.7750 1331.9925 1338.5933 1340.3693 1341.0838 1347.2550 1355.9522 1361.1098 1365.8642 1377.1857 1388.1150 1389.0547 1443.5390 1455.7232 1459.4711 1464.8152 1467.4902 1469.8833 1470.8232 1473.7733 1479.3070 1482.1975 1482.3027 1489.9400 1496.1816 1633.9827 1666.6983 1702.5743 2914.0319 2933.8870 2956.3497 2963.6293 2966.1679 2974.4345 2978.4864 2982.6031 2982.9442 2985.5191 2988.9638 2992.7464 3007.4516 3014.6948 3020.5960 3027.3937 3033.5016 3036.7684 3039.4175 3048.2500 3053.0027 3055.2178 3061.8680 3076.6518 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