Gaussian 09 GINC-KIMIK2077 CBGUSER 000133455 EM64L-G09RevD.01 8-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 316.2222999999998 0 1 AuxInfo=1/0/N:25,20,16,19,15,23,13,18,11,22,14,21,17,24,7,8,12,6,10,5,9,3,4,2,1/CRV:4.3,12.3,13.3,22.1/rA:57OOO1OCCCCCCCCCCCCC3CC3CC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s1s5;s8;s5;s2s6;s8s11;s9s12;s7;s5;s10;s10;s15s17;s10;s3s9;s17;s18;s4s22s23;s21;s6;s7;s8;s11;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s18;s18;s19;s20;s20;s20;s22;s22;s23;s23;s24;s1;s2;s25;s25;s25;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24709.inp" -scrdir="/scratch/" chk=000133455.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 000133455 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 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 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 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 1 1 2 2 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 15 16 16 16 17 17 18 18 18 19 20 20 20 21 22 22 22 23 23 23 24 25 25 25 9 52 12 53 21 24 57 6 9 11 16 7 12 26 8 15 27 10 13 28 14 21 17 18 20 13 29 30 14 31 32 33 34 35 19 36 37 38 39 40 19 22 23 41 42 43 44 45 46 25 24 47 48 24 49 50 51 54 55 56 1.4241 0.9699 1.4197 0.9703 1.2301 1.4241 0.9724 1.5489 1.5511 1.5391 1.5531 1.5363 1.5318 1.1031 1.5565 1.5374 1.0956 1.5814 1.5516 1.1024 1.5465 1.4997 1.535 1.558 1.5477 1.5377 1.0959 1.0954 1.5447 1.0955 1.0935 1.096 1.0953 1.0968 1.4951 1.0945 1.0972 1.0938 1.0965 1.0929 1.3443 1.5111 1.5281 1.0986 1.0965 1.0875 1.0948 1.0947 1.0952 1.5047 1.5253 1.0979 1.0974 1.5253 1.0971 1.0969 1.0963 1.0927 1.091 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 12 24 6 6 6 9 9 11 5 5 5 7 7 12 6 6 6 8 8 15 7 7 7 10 10 13 1 1 1 5 5 14 8 8 8 17 17 18 5 5 5 13 13 29 2 2 2 6 6 14 8 8 8 11 11 32 9 9 9 12 12 34 7 7 7 19 19 36 5 5 5 38 38 39 10 10 19 10 10 10 23 23 41 15 15 17 10 10 10 44 44 45 3 3 9 17 17 17 24 24 47 18 18 18 24 24 49 4 4 4 22 22 23 21 21 21 54 54 55 1 2 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 52 53 57 9 11 16 11 16 16 7 12 26 12 26 26 8 15 27 15 27 27 10 13 28 13 28 28 5 14 21 14 21 21 17 18 20 18 20 20 13 29 30 29 30 30 6 14 31 14 31 31 11 32 33 32 33 33 12 34 35 34 35 35 19 36 37 36 37 37 38 39 40 39 40 40 19 22 22 23 41 42 41 42 42 17 43 43 44 45 46 45 46 46 9 25 25 24 47 48 47 48 48 24 49 50 49 50 50 22 23 51 23 51 51 54 55 56 55 56 56 110.0534 108.3695 108.0774 99.7042 106.8972 113.8796 116.6391 110.0996 109.4328 113.3246 104.3426 107.3307 119.3986 106.228 105.4546 109.9227 110.6201 109.4743 109.8798 109.2087 107.6926 111.4951 112.6842 105.7458 114.0828 106.8155 105.2729 112.6658 107.974 104.7076 104.1754 115.3642 111.908 110.7935 108.2792 111.3319 109.0647 108.0271 109.3127 111.5897 111.3308 110.6746 107.2887 108.9886 106.7826 111.4606 110.5968 107.813 104.7423 111.6979 110.5553 113.42 110.832 109.6732 108.5902 107.8895 106.1376 106.2202 113.4225 110.2972 109.8998 109.4665 107.5072 113.6546 109.9891 110.478 108.0713 107.7624 106.6053 112.9194 110.4056 112.9418 106.8623 106.6455 106.6722 122.8923 117.165 119.9416 114.3569 109.5144 110.3832 107.7898 108.1448 106.313 124.7187 115.7479 119.5331 111.8153 111.6821 112.3564 107.8879 106.698 106.0587 121.6339 121.6362 116.7298 111.8527 111.6301 109.4588 108.7084 110.1676 104.7897 111.2291 110.5291 109.8087 110.368 109.4433 105.2911 108.5416 109.4904 107.5379 111.2109 110.0855 109.889 110.4611 111.0965 108.822 110.8267 108.0215 107.4944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 52 52 52 53 53 53 57 57 57 9 9 9 11 11 11 16 16 16 6 6 6 11 11 11 16 16 16 6 6 6 9 9 9 16 16 16 6 6 6 9 9 9 11 11 11 5 5 5 12 12 12 26 26 26 5 5 5 7 7 7 26 26 26 6 6 6 15 15 15 27 27 27 6 6 6 8 8 8 27 27 27 7 7 7 13 13 13 28 28 28 7 7 7 10 10 10 28 28 28 1 1 1 5 5 5 21 21 21 1 1 5 5 14 14 8 8 18 18 20 20 8 8 8 17 17 17 20 20 20 8 8 8 17 17 17 18 18 18 5 5 5 29 29 29 30 30 30 2 2 2 6 6 6 31 31 31 7 7 36 36 37 37 10 10 22 22 10 10 10 19 19 19 10 10 10 41 41 41 42 42 42 3 3 3 9 9 9 17 17 17 47 47 47 48 48 48 18 18 18 49 49 49 50 50 50 1 1 1 2 2 2 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 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 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 9 9 9 12 12 12 24 24 24 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 16 16 16 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 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 21 21 21 21 21 21 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 19 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 25 25 25 25 25 25 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 5 14 21 6 14 31 22 23 51 7 12 26 7 12 26 7 12 26 1 14 21 1 14 21 1 14 21 13 29 30 13 29 30 13 29 30 38 39 40 38 39 40 38 39 40 8 15 27 8 15 27 8 15 27 2 14 31 2 14 31 2 14 31 10 13 28 10 13 28 10 13 28 19 36 37 19 36 37 19 36 37 17 18 20 17 18 20 17 18 20 11 32 33 11 32 33 11 32 33 12 34 35 12 34 35 12 34 35 3 25 3 25 3 25 19 22 19 22 19 22 23 41 42 23 41 42 23 41 42 44 45 46 44 45 46 44 45 46 8 32 33 8 32 33 8 32 33 9 34 35 9 34 35 9 34 35 17 43 17 43 17 43 15 43 15 43 24 47 48 24 47 48 24 49 50 24 49 50 24 49 50 54 55 56 54 55 56 4 23 51 4 23 51 4 23 51 4 22 51 4 22 51 4 22 51 53.5108 167.9976 -72.6154 73.5681 -170.3384 -49.359 61.9566 -59.6117 -178.9734 176.1972 44.7435 -66.8436 -61.9763 166.57 54.9829 59.0042 -72.4495 175.9634 75.523 -41.2461 -164.3139 -39.0388 -155.8079 81.1243 -164.4832 78.7477 -44.3201 58.7055 -61.1388 -179.7375 169.1601 49.3158 -69.2829 -65.061 175.0948 56.496 66.5225 -173.9189 -54.5875 -44.4736 75.085 -165.5836 -173.9227 -54.3641 64.9673 57.2075 178.7298 -62.7498 -179.2482 -57.726 60.7945 -60.3964 61.1259 179.6463 88.5657 -31.0583 -150.7579 -39.2519 -158.8758 81.4246 -158.4989 81.8772 -37.8224 -178.2637 -48.4768 66.01 59.7725 -170.4405 -55.9538 -58.1452 71.6417 -173.8715 -164.8827 73.8054 -43.6109 -43.3351 -164.647 77.9367 75.5187 -45.7932 -163.2095 -44.405 -163.9688 75.8382 -173.4562 66.9799 -53.213 70.6632 -48.9006 -169.0935 48.2662 -74.182 168.955 176.7161 54.268 -62.5951 -66.5068 171.045 54.182 -96.7644 142.4155 21.7672 23.2219 -97.5982 141.7535 148.5174 27.6973 -92.9511 -146.5984 33.2919 88.975 -91.1347 -29.891 149.9993 14.1681 -165.4591 133.2595 -46.3678 -108.0257 72.3471 168.7339 47.6524 -69.0651 48.0889 -72.9927 170.2899 -69.8196 169.0989 52.3814 -54.4986 66.5112 -174.4504 67.3638 -171.6264 -52.588 -174.0794 -53.0696 65.9688 -54.1654 69.5166 -175.8562 68.0345 -168.2835 -53.6563 -176.6939 -53.0119 61.6152 -115.5008 7.5637 125.4213 4.7004 127.7649 -114.3775 125.1622 -111.7733 6.0843 13.5558 -166.227 135.9328 -43.85 -109.2213 70.9959 1.6017 -178.6231 -178.781 0.9942 50.4254 172.4842 -71.9629 -129.2134 -7.1546 108.3983 -54.9387 68.0292 -176.2366 67.0907 -169.9413 -54.2071 -178.3535 -55.3855 60.3487 108.1195 -128.466 -10.3075 -71.7707 51.6437 169.8023 -173.9124 -53.4046 68.632 62.369 -177.1232 -55.0866 -51.9299 68.5779 -169.3854 176.1528 56.2062 -65.9444 53.0924 -66.8542 170.9952 -62.336 177.7174 55.5669 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate 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D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 342 342 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 57 57 57 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= 115102 LenC2= 20051 LenP2D= 62744. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 7.08D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 342 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00215 0.00232 0.00250 0.00301 0.00428 0.00513 0.00561 0.00590 0.00667 0.00723 0.00795 0.00913 0.01045 0.01249 0.01373 0.01384 0.01595 0.01648 0.01736 0.02307 0.02346 0.02684 0.02736 0.02814 0.03137 0.03359 0.03573 0.03797 0.03894 0.04024 0.04299 0.04420 0.04482 0.04592 0.04705 0.04753 0.04806 0.04841 0.04859 0.04948 0.05106 0.05135 0.05307 0.05354 0.05398 0.05408 0.05460 0.05497 0.05602 0.05632 0.05842 0.05969 0.05997 0.06115 0.06279 0.06578 0.06804 0.06910 0.06972 0.07364 0.07460 0.07704 0.07851 0.07900 0.08060 0.08127 0.08225 0.08578 0.08610 0.09188 0.09233 0.09445 0.09551 0.10313 0.10752 0.11243 0.11490 0.12453 0.12888 0.13876 0.13890 0.14077 0.15270 0.15664 0.15827 0.15963 0.15986 0.16000 0.16000 0.16000 0.16002 0.16032 0.16048 0.16077 0.16224 0.16280 0.16584 0.17297 0.17829 0.18615 0.19471 0.19789 0.21512 0.22097 0.22560 0.23847 0.24974 0.25586 0.26039 0.26191 0.26532 0.27006 0.27224 0.27440 0.27608 0.27808 0.28194 0.28396 0.28549 0.28724 0.28902 0.29057 0.29239 0.29826 0.30908 0.31420 0.31854 0.32149 0.33337 0.33484 0.33817 0.33886 0.33953 0.33984 0.34015 0.34035 0.34059 0.34071 0.34082 0.34109 0.34143 0.34146 0.34189 0.34205 0.34222 0.34239 0.34254 0.34272 0.34302 0.34367 0.34435 0.34519 0.34542 0.34581 0.34686 0.35020 0.36018 0.39708 0.41958 0.42579 0.52432 0.53136 0.53410 0.53777 0.91965 RFO step: Lambda=-1.44942247D-07. 1 2 0.00093761 0.00000067 0.00000054 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 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 2.80736 1.87345 2.80146 1.87284 2.37934 2.78793 1.87471 2.94734 3.01229 2.92759 2.93251 2.91064 2.93053 2.10435 2.95313 2.92507 2.09487 2.98334 2.94145 2.10741 2.93426 2.92191 2.91573 2.96577 2.94950 2.93801 2.09964 2.09560 2.93076 2.09459 2.08765 2.09094 2.08294 2.08280 2.85758 2.09924 2.10315 2.07906 2.09002 2.08436 2.57117 2.88238 2.92220 2.09736 2.09090 2.07908 2.08757 2.08836 2.08589 2.88085 2.92206 2.08774 2.10356 2.90784 2.09875 2.09007 2.08837 2.09002 2.09192 2.08013 1.90989 1.89520 1.88991 1.73062 1.87309 1.98568 2.03619 1.90854 1.92466 2.00013 1.83708 1.83928 2.08126 1.86107 1.82353 1.90863 1.93161 1.91433 1.91056 1.90331 1.89513 1.95831 1.96584 1.84169 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0.00056 0.00050 0.00057 0.00039 0.00055 0.00061 0.00043 0.00075 0.00081 0.00063 0.00040 0.00040 0.00035 0.00034 0.00034 0.00029 0.00010 0.00010 0.00004 -0.00053 -0.00048 -0.00041 -0.00054 -0.00049 -0.00041 -0.00058 -0.00053 -0.00046 -0.00018 -0.00025 -0.00002 -0.00021 -0.00027 -0.00005 -0.00030 -0.00036 -0.00014 0.00062 0.00052 0.00071 0.00049 0.00039 0.00058 0.00054 0.00044 0.00064 -0.00015 -0.00029 -0.00018 0.00003 -0.00011 0.00000 -0.00015 -0.00029 -0.00018 -0.00070 -0.00078 -0.00081 -0.00067 -0.00075 -0.00079 -0.00070 -0.00078 -0.00081 0.00001 0.00011 0.00002 -0.00011 -0.00001 -0.00010 -0.00019 -0.00009 -0.00018 -0.00079 -0.00085 -0.00092 -0.00045 -0.00051 -0.00058 -0.00073 -0.00079 -0.00086 0.00006 0.00022 -0.00021 -0.00005 -0.00003 0.00014 0.00054 0.00055 0.00054 0.00055 0.00060 0.00061 -0.00074 -0.00079 -0.00068 -0.00061 -0.00065 -0.00055 -0.00067 -0.00071 -0.00060 -0.00098 -0.00089 -0.00101 -0.00119 -0.00111 -0.00122 -0.00103 -0.00095 -0.00106 -0.00055 -0.00061 -0.00046 -0.00070 -0.00076 -0.00061 -0.00053 -0.00059 -0.00044 0.00031 0.00023 0.00058 0.00041 0.00033 0.00068 0.00017 0.00009 0.00044 -0.00020 -0.00026 -0.00002 -0.00008 -0.00003 -0.00009 -0.00012 -0.00006 -0.00013 -0.00006 -0.00019 -0.00011 -0.00005 -0.00018 -0.00011 -0.00004 0.00029 0.00023 0.00023 0.00025 0.00019 0.00019 0.00022 0.00016 0.00016 0.00111 0.00088 0.00090 0.00095 0.00071 0.00073 -0.00024 -0.00010 -0.00019 -0.00033 -0.00020 -0.00028 -0.00031 -0.00018 -0.00026 0.00021 0.00005 0.00013 0.00020 0.00004 0.00012 0.00026 0.00010 0.00017 2.80722 1.87353 2.80104 1.87291 2.37931 2.78787 1.87478 2.94739 3.01241 2.92761 2.93252 2.91067 2.93069 2.10435 2.95302 2.92512 2.09491 2.98324 2.94140 2.10744 2.93444 2.92238 2.91585 2.96582 2.94957 2.93792 2.09963 2.09561 2.93084 2.09464 2.08769 2.09090 2.08292 2.08278 2.85758 2.09925 2.10318 2.07904 2.09004 2.08438 2.57122 2.88235 2.92214 2.09737 2.09091 2.07908 2.08754 2.08836 2.08586 2.88095 2.92212 2.08772 2.10362 2.90788 2.09877 2.09005 2.08840 2.09003 2.09196 2.08007 1.90989 1.89526 1.88994 1.73065 1.87295 1.98561 2.03637 1.90863 1.92457 2.00022 1.83712 1.83918 2.08109 1.86126 1.82346 1.90878 1.93168 1.91426 1.91049 1.90316 1.89519 1.95820 1.96592 1.84178 1.96993 1.85155 1.86514 1.94150 1.83816 1.90613 1.81037 1.98791 1.97311 1.92188 1.89276 1.94633 1.88755 1.90078 1.91365 1.92384 1.92589 1.94704 1.88462 1.89835 1.88246 1.99131 1.87006 1.89747 1.81859 1.93263 1.95287 1.98620 1.92129 1.90927 1.89257 1.89285 1.85703 1.87622 1.92182 1.90089 1.90839 1.96164 1.89489 1.96878 1.93058 1.90767 1.90359 1.91313 1.83534 1.95287 1.93002 1.94166 1.88956 1.87017 1.87653 2.14689 2.03812 2.09817 1.99906 1.89035 1.90919 1.89223 1.90414 1.86411 2.17674 2.03591 2.07053 1.93870 1.94567 1.94516 1.89037 1.86921 1.87137 2.11656 2.11359 2.05300 1.96104 1.92698 1.92400 1.91030 1.87535 1.86292 1.93464 1.92585 1.92257 1.90344 1.91034 1.86561 1.94594 1.95791 1.80095 1.92439 1.91478 1.91609 1.91463 1.95096 1.91106 1.87342 1.90368 1.90930 0.98812 2.93838 -1.22085 1.20557 -3.07432 -0.96075 1.09666 -1.07146 -3.13262 3.08948 0.76851 -1.15321 -1.06836 2.89387 0.97215 1.06549 -1.25548 3.10599 1.26478 -0.70308 -2.85515 -0.73761 -2.70547 1.42564 -2.93630 1.37903 -0.77304 1.01190 -1.06813 3.12281 2.93300 0.85297 -1.23927 -1.15948 3.04368 0.95144 1.10358 -3.07168 -0.98767 -0.81312 1.29480 -2.90437 -3.07450 -0.96658 1.11743 0.97764 3.08380 -1.10869 -3.10610 -0.99995 1.09075 -1.05018 1.05597 -3.13651 1.49355 -0.53984 -2.64231 -0.78125 -2.81463 1.36608 -2.85667 1.39313 -0.70934 -3.09148 -0.84563 1.18310 1.07269 -2.96465 -0.93591 -0.99832 1.24753 -3.00692 -2.87326 1.27253 -0.74024 -0.76813 -2.90552 1.36489 1.30782 -0.82957 -2.84235 -0.78770 -2.84989 1.32448 -3.03144 1.18955 -0.91927 1.21494 -0.84725 -2.95607 0.87750 -1.25104 2.99750 3.11723 0.98870 -1.04595 -1.13722 3.01743 0.98278 -1.64339 2.56229 0.48633 0.39816 -1.67934 2.52789 2.55992 0.48242 -1.59354 -2.58716 0.54619 1.51380 -1.63603 -0.54698 2.58637 0.24080 -2.89967 2.30620 -0.83427 -1.89843 1.24429 2.95735 0.84336 -1.18226 0.87347 -1.24052 3.01705 -1.19692 2.97228 0.94666 -0.88053 1.22952 -2.96338 1.24391 -2.92923 -0.83895 -2.97709 -0.86705 1.22323 -0.96662 1.17772 -3.09572 1.13836 -3.00048 -0.99074 -3.10640 -0.96205 1.04768 -2.03913 0.04695 2.15255 0.07704 2.16312 -2.01447 2.16587 -2.03123 0.07437 0.24218 -2.89651 2.39463 -0.74406 -1.88777 1.25673 0.03344 -3.11111 -3.10932 0.02932 0.90059 3.03856 -1.19060 -2.23991 -0.10194 1.95209 -0.98759 1.12287 -3.10453 1.12537 -3.04736 -0.99158 -3.13389 -1.02343 1.03235 1.91253 -2.29466 -0.17604 -1.22084 0.85515 2.97377 -3.12190 -0.93502 1.17733 1.01393 -3.08238 -0.97003 -1.00266 1.18422 -2.98661 -3.12378 0.97935 -1.13222 1.03575 -1.14431 3.02731 -0.99965 3.10348 0.99192 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000135 0.000013 0.006169 0.000938 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.904080e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 1 1 2 2 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 15 16 16 16 17 17 18 18 18 19 20 20 20 21 22 22 22 23 23 23 24 25 25 25 9 52 12 53 21 24 57 6 9 11 16 7 12 26 8 15 27 10 13 28 14 21 17 18 20 13 29 30 14 31 32 33 34 35 19 36 37 38 39 40 19 22 23 41 42 43 44 45 46 25 24 47 48 24 49 50 51 54 55 56 1.4856 0.9914 1.4825 0.9911 1.2591 1.4753 0.9921 1.5597 1.594 1.5492 1.5518 1.5402 1.5508 1.1136 1.5627 1.5479 1.1086 1.5787 1.5566 1.1152 1.5527 1.5462 1.5429 1.5694 1.5608 1.5547 1.1111 1.1089 1.5509 1.1084 1.1047 1.1065 1.1022 1.1022 1.5122 1.1109 1.1129 1.1002 1.106 1.103 1.3606 1.5253 1.5464 1.1099 1.1065 1.1002 1.1047 1.1051 1.1038 1.5245 1.5463 1.1048 1.1132 1.5388 1.1106 1.106 1.1051 1.106 1.107 1.1008 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 12 24 6 6 6 9 9 11 5 5 5 7 7 12 6 6 6 8 8 15 7 7 7 10 10 13 1 1 1 5 5 14 8 8 8 17 17 18 5 5 5 13 13 29 2 2 2 6 6 14 8 8 8 11 11 32 9 9 9 12 12 34 7 7 7 19 19 36 5 5 5 38 38 39 10 10 19 10 10 10 23 23 41 15 15 17 10 10 10 44 44 45 3 3 9 17 17 17 24 24 47 18 18 18 24 24 49 4 4 4 22 22 23 21 21 21 54 54 55 1 2 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 52 53 57 9 11 16 11 16 16 7 12 26 12 26 26 8 15 27 15 27 27 10 13 28 13 28 28 5 14 21 14 21 21 17 18 20 18 20 20 13 29 30 29 30 30 6 14 31 14 31 31 11 32 33 32 33 33 12 34 35 34 35 35 19 36 37 36 37 37 38 39 40 39 40 40 19 22 22 23 41 42 41 42 42 17 43 43 44 45 46 45 46 46 9 25 25 24 47 48 47 48 48 24 49 50 49 50 50 22 23 51 23 51 51 54 55 56 55 56 56 109.4289 108.5871 108.2841 99.1571 107.32 113.7712 116.665 109.3511 110.2751 114.5991 105.2568 105.3828 119.2471 106.6313 104.4804 109.3564 110.6733 109.6831 109.4673 109.0515 108.5832 112.2028 112.6345 105.5209 112.872 106.0907 106.8599 111.2235 105.3181 109.2115 103.7234 113.9087 113.0612 110.1264 108.4461 111.513 108.1402 108.9076 109.6449 110.2377 110.3496 111.5514 107.9762 108.7704 107.8495 114.0882 107.1438 108.7091 104.2018 110.7385 111.8971 113.8045 110.0806 109.3983 108.4395 108.4467 106.394 107.4963 110.1197 108.9262 109.3379 112.395 108.5555 112.8058 110.6062 109.3101 109.064 109.609 105.1617 111.895 110.5859 111.2526 108.2594 107.1467 107.5155 123.0098 116.7705 120.2197 114.5298 108.3159 109.3889 108.4151 109.1003 106.8072 124.7175 116.6473 118.6349 111.0762 111.4802 111.4592 108.3076 107.0928 107.2208 121.2699 121.0934 117.6349 112.3564 110.4051 110.238 109.4518 107.4569 106.7351 110.8403 110.3424 110.1565 109.0656 109.454 106.8916 111.4872 112.1755 103.1923 110.2637 109.7094 109.7855 109.7015 111.7986 109.4932 107.3411 109.0629 109.3864 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 52 52 52 53 53 53 57 57 57 9 9 9 11 11 11 16 16 16 6 6 6 11 11 11 16 16 16 6 6 6 9 9 9 16 16 16 6 6 6 9 9 9 11 11 11 5 5 5 12 12 12 26 26 26 5 5 5 7 7 7 26 26 26 6 6 6 15 15 15 27 27 27 6 6 6 8 8 8 27 27 27 7 7 7 13 13 13 28 28 28 7 7 7 10 10 10 28 28 28 1 1 1 5 5 5 21 21 21 1 1 5 5 14 14 8 8 18 18 20 20 8 8 8 17 17 17 20 20 20 8 8 8 17 17 17 18 18 18 5 5 5 29 29 29 30 30 30 2 2 2 6 6 6 31 31 31 7 7 36 36 37 37 10 10 22 22 10 10 10 19 19 19 10 10 10 41 41 41 42 42 42 3 3 3 9 9 9 17 17 17 47 47 47 48 48 48 18 18 18 49 49 49 50 50 1 1 1 2 2 2 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 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 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 9 9 9 12 12 12 24 24 24 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 16 16 16 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 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 21 21 21 21 21 21 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 19 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 25 25 25 25 25 25 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 5 14 21 6 14 31 22 23 51 7 12 26 7 12 26 7 12 26 1 14 21 1 14 21 1 14 21 13 29 30 13 29 30 13 29 30 38 39 40 38 39 40 38 39 40 8 15 27 8 15 27 8 15 27 2 14 31 2 14 31 2 14 31 10 13 28 10 13 28 10 13 28 19 36 37 19 36 37 19 36 37 17 18 20 17 18 20 17 18 20 11 32 33 11 32 33 11 32 33 12 34 35 12 34 35 12 34 35 3 25 3 25 3 25 19 22 19 22 19 22 23 41 42 23 41 42 23 41 42 44 45 46 44 45 46 44 45 46 8 32 33 8 32 33 8 32 33 9 34 35 9 34 35 9 34 35 17 43 17 43 17 43 15 43 15 43 24 47 48 24 47 48 24 49 50 24 49 50 24 49 50 54 55 56 54 55 56 4 23 51 4 23 51 4 23 51 4 22 51 4 22 51 4 22 56.5817 168.3122 -69.9831 69.2598 -175.9594 -54.86 62.8375 -61.3838 -179.4823 177.0216 44.0333 -66.0786 -61.2141 165.7976 55.6856 61.0615 -71.9268 177.9612 72.4405 -40.3003 -163.6217 -42.2924 -155.0332 81.6454 -168.2618 78.9974 -44.324 57.9488 -61.2318 178.9018 168.0173 48.8368 -71.0297 -66.476 174.3435 54.477 63.2078 -176.0177 -56.6093 -46.6076 74.1669 -166.4247 -176.1613 -55.3867 64.0216 56.0452 176.7159 -63.5001 -177.9357 -57.2649 62.5191 -60.1375 60.5333 -179.6827 85.5845 -30.9163 -151.392 -44.7498 -161.2506 78.2737 -163.6577 79.8415 -40.6342 -177.1645 -48.4811 67.7458 61.4325 -169.8841 -53.6572 -57.2306 71.4528 -172.3203 -164.617 72.9275 -42.4021 -44.0123 -166.4677 78.2026 74.941 -47.5144 -162.8441 -45.0915 -163.2418 75.9336 -173.6503 68.1994 -52.6252 69.6509 -48.4994 -169.324 50.2764 -71.6856 171.7426 178.6108 56.6488 -59.9229 -65.1472 172.8908 56.3191 -94.1143 146.857 27.9175 22.8388 -96.1899 144.8706 146.7144 27.6858 -91.2538 -148.2366 31.2819 86.7465 -93.735 -31.3383 148.1801 13.7657 -166.1701 132.1043 -47.8315 -108.8066 71.2576 169.4861 48.3658 -67.6995 50.081 -71.0393 172.8954 -68.5402 170.3396 54.2743 -50.3945 70.4974 -169.7316 71.3389 -167.7691 -47.9981 -170.5158 -49.6238 70.1471 -55.3516 67.5135 -177.3454 65.2636 -171.8713 -56.7302 -177.953 -55.0879 60.0531 -116.8518 2.6769 123.2989 4.3901 123.9188 -115.4592 124.0853 -116.386 4.236 13.8873 -165.9428 137.2032 -42.6269 -108.1594 72.0105 1.9227 -178.2503 -178.1437 1.6833 51.6108 174.1028 -68.2136 -128.3268 -5.8349 111.8487 -56.6014 64.3225 -177.8897 64.4643 -174.6118 -56.8241 -179.5716 -58.6477 59.1401 109.5161 -131.5247 -10.138 -70.0033 48.9559 170.3427 -178.8582 -53.5671 67.4667 58.1127 -176.5962 -55.5623 -57.43 67.8611 -171.1051 -178.9915 56.1098 -64.8786 59.3324 -65.5663 173.4454 -57.2903 177.8111 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 316.2222999999998 AuxInfo=1/0/N:25,20,16,19,15,23,13,18,11,22,14,21,17,24,7,8,12,6,10,5,9,3,4,2,1/CRV:4.3,12.3,13.3,22.1/rA:57OOO1OCCCCCCCCCCCCC3CC3CC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s1s5;s8;s5;s2s6;s8s11;s9s12;s7;s5;s10;s10;s15s17;s10;s3s9;s17;s18;s4s22s23;s21;s6;s7;s8;s11;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s18;s18;s19;s20;s20;s20;s22;s22;s23;s23;s24;s1;s2;s25;s25;s25;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5616670 0.1144322 0.1050518 -9.95652 -9.94409 -9.94037 -9.91964 -9.91599 -9.90436 -9.90154 -9.90147 -9.90051 -9.89846 -9.89709 -9.89569 -9.89507 -9.89241 -9.89202 -9.89171 -9.89138 -9.88547 -9.88488 -9.87339 -0.97516 -0.95690 -0.94421 -0.94351 -0.79638 -0.77613 -0.73627 -0.72569 -0.70077 -0.69355 -0.68541 -0.66304 -0.65490 -0.63387 -0.62012 -0.60787 -0.57671 -0.56450 -0.55773 -0.53845 -0.52656 -0.51932 -0.49931 -0.48999 -0.46761 -0.46205 -0.45500 -0.44527 -0.43576 -0.42569 -0.42279 -0.41950 -0.40910 -0.40390 -0.40052 -0.39082 -0.38645 -0.38217 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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 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 1 2.0769 -2.3897 -0.8147 3.2692 -189.9630 -142.0430 -154.8213 8.7214 19.9545 -1.0645 -27.6873 20.2328 7.4545 8.7214 19.9545 -1.0645 -70.4002 20.9105 -8.0826 -12.3786 -40.5841 20.5243 30.9681 -2.9947 -16.1797 -3.8417 -12747.8979 -1873.1317 -875.0541 104.6955 788.6297 52.4021 -8.8997 -42.7593 18.2510 -2019.9026 -1969.4014 -458.0908 -16.2967 20.4607 8.9780 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 316.2222999999998 AuxInfo=1/0/N:25,20,16,19,15,23,13,18,11,22,14,21,17,24,7,8,12,6,10,5,9,3,4,2,1/CRV:4.3,12.3,13.3,22.1/rA:57OOO1OCCCCCCCCCCCCC3CC3CC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s1s5;s8;s5;s2s6;s8s11;s9s12;s7;s5;s10;s10;s15s17;s10;s3s9;s17;s18;s4s22s23;s21;s6;s7;s8;s11;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s18;s18;s19;s20;s20;s20;s22;s22;s23;s23;s24;s1;s2;s25;s25;s25;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5444135 0.1117899 0.1028886 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= 295 295 295 295 295 MxSgAt= 57 MxSgA2= 57. 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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= 115102 LenC2= 19958 LenP2D= 62322. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 7.35D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 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= 294 294 295 296 296 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -1118.22034108584 -1118.43776640889 -0.217425323052 -1118.71533125697 -0.277564848081 -1117.81416048974 0.901170767228 -1118.71408437118 -0.899923881443 -1118.81916935839 -0.105084987209 -1118.81947344679 -0.000304088395 -1118.81965681042 -0.000183363631 -1118.81966256632 -0.000005755901 -1118.81962441306 0.000038153255 -1118.81963593191 -0.000011518845 -1118.81963271604 0.000003215865 -1118.81963648025 -0.000003764209 -1118.81963659409 -0.000000113833 -1118.81963659618 -0.000000002095 -1118.81963659660 -0.000000000423 -1118.81963659669 -0.000000000087 -1118.81963660 17 1.114676543392e+03 -7.558951782262e+03 2.850327375134e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 318220 IEndB= 318220 NGot= 402653184 MDV= 402450515 LenX= 402450515 LenY= 402351478 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. 8.17130326e-01 -9.40171401e-01 -3.20528473e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 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 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 0.004259476 0.017383788 -0.038146127 -0.015626380 0.009978709 0.033233471 -0.025297185 0.014769584 0.033823969 0.033309047 0.002933712 -0.018113996 0.013171755 -0.003180029 0.007588903 0.005887274 -0.004781639 -0.000950209 -0.000480406 0.000609328 -0.004290741 0.000737081 0.002351598 0.004550166 -0.007700463 0.011645171 0.014082694 -0.005027697 -0.002828920 -0.000957210 -0.003084991 -0.000914933 0.001437668 0.000326932 -0.005101514 -0.017719874 0.002986759 0.003429006 0.001955504 0.007477519 0.006858789 -0.005035630 0.000679708 -0.004533890 0.000871288 -0.003524756 0.001043684 -0.002002683 0.002759006 -0.005794038 -0.000837284 -0.000345378 -0.000906306 0.000569106 -0.005137928 0.005442034 -0.000666193 -0.000232446 -0.001587343 0.002408598 0.007091876 -0.014535110 -0.004759542 -0.009801583 0.005018618 -0.004182650 -0.005034465 -0.003401844 -0.004934117 -0.012094125 -0.004554116 0.010441593 -0.010788560 -0.006780029 0.007458168 -0.001150184 -0.003800202 -0.005942948 -0.000366093 0.000185394 0.007679721 0.002802251 0.001403636 -0.007835405 -0.000705780 0.001588998 -0.010057287 -0.002928207 -0.008031724 0.004041191 0.002068755 0.003536550 -0.010440696 0.000437593 0.000244260 0.007483837 0.004131155 -0.005169246 -0.002411169 -0.001674335 -0.003464634 0.004677828 -0.003984982 -0.002369811 -0.003848669 -0.004360560 0.009935025 0.001700407 -0.005555416 0.001209427 -0.008695483 -0.002106128 0.004762209 -0.000666079 -0.003197239 -0.006521144 0.000942445 0.006639318 0.000666453 0.000332863 -0.002902402 0.001854642 -0.006767011 -0.005067588 -0.004826654 0.002560322 0.005737124 0.006189576 -0.001576219 -0.004051299 0.004689990 0.001960494 -0.002951278 -0.006549446 0.001153659 0.006105902 0.001618442 0.000739226 -0.000647478 0.004691978 -0.003273980 0.004249932 -0.005271021 0.009113352 0.001845549 0.002022484 0.008855434 0.003205030 -0.003847024 -0.004397666 0.002742119 0.001088276 -0.005011574 0.005531188 -0.016339966 -0.004836484 0.014356110 0.008986761 0.003213846 -0.000422882 -0.001123776 -0.007646667 0.007513383 -0.006340393 -0.005289397 -0.003751180 -0.001740676 0.002952505 0.003947550 -0.001842695 0.015464735 0.038146127 0.008322891 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1118.84169951438 -1118.84171068767 -0.000011173292 -1118.84171058313 0.000000104542 -1118.84171082550 -0.000000242369 -1118.84171083046 -0.000000004958 -1118.84171083986 -0.000000009398 -1118.84171084035 -0.000000000489 -1118.84171084034 0.000000000002 -1118.84171084036 -0.000000000020 -1118.84171084 9 1.113170269908e+03 -7.498267959901e+03 2.820970487509e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 318220 IEndB= 318220 NGot= 402653184 MDV= 402450515 LenX= 402450515 LenY= 402351478 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.770444 -18.759745 -18.755910 -18.755523 -9.991387 -9.965892 -9.948581 -9.947557 -9.922657 -9.921661 -9.907579 -9.907168 -9.906459 -9.906239 -9.905434 -9.904421 -9.900816 -9.899631 -9.898970 -9.898842 -9.898069 -9.897760 -9.890089 -9.889145 -9.875890 -0.958266 -0.937093 -0.923321 -0.921267 -0.792897 -0.771633 -0.732453 -0.721511 -0.697098 -0.690573 -0.681736 -0.659510 -0.650745 -0.629286 -0.618157 -0.603697 -0.573729 -0.560160 -0.553368 -0.533414 -0.520591 -0.514709 -0.491107 -0.482329 -0.459694 -0.456007 -0.448698 -0.438817 -0.433752 -0.422252 -0.417313 -0.414669 -0.406407 -0.398951 -0.396851 -0.386189 -0.384015 -0.378757 -0.367109 -0.366164 -0.363666 -0.357774 -0.350367 -0.345660 -0.343995 -0.338717 -0.337531 -0.332903 -0.328119 -0.323610 -0.321062 -0.318063 -0.314757 -0.309445 -0.308647 -0.300182 -0.296211 -0.291551 -0.285570 -0.280726 -0.273652 -0.270497 -0.264559 -0.256166 -0.252417 -0.243261 -0.222737 -0.211400 -0.203345 -0.195725 -0.071282 -0.019306 0.021036 0.026889 0.042246 0.060209 0.074332 0.076983 0.086119 0.087185 0.094268 0.097692 0.099305 0.103951 0.110260 0.112205 0.114650 0.118198 0.121042 0.122318 0.124161 0.130014 0.130519 0.135399 0.140087 0.141732 0.148368 0.150573 0.153788 0.157251 0.160012 0.164176 0.169323 0.169747 0.174809 0.178581 0.180399 0.185191 0.188866 0.192862 0.198832 0.200088 0.203573 0.206677 0.208591 0.213672 0.219393 0.225970 0.229676 0.233242 0.238176 0.243561 0.246702 0.248279 0.254073 0.263630 0.268226 0.269502 0.279640 0.280462 0.290278 0.295218 0.299564 0.306975 0.312573 0.316139 0.323441 0.332689 0.335768 0.341023 0.346955 0.352503 0.355701 0.362137 0.371317 0.373063 0.380641 0.381155 0.390141 0.397139 0.398708 0.405946 0.411726 0.420565 0.422017 0.425220 0.431118 0.436058 0.446902 0.449829 0.458158 0.465598 0.471421 0.476960 0.484141 0.493366 0.500167 0.506140 0.509789 0.517242 0.520721 0.534602 0.543160 0.549970 0.552058 0.560708 0.571532 0.574216 0.578949 0.588444 0.601427 0.615754 0.623133 0.632369 0.640471 0.652228 0.666430 0.676296 0.687108 0.697071 0.710932 0.719731 0.747818 0.763460 0.794491 0.799458 0.813081 0.822260 0.840268 0.842427 0.854205 0.861908 0.873548 0.878337 0.887663 0.897559 0.907536 0.924543 0.934559 0.937689 0.953178 0.960595 0.962195 0.974363 0.977735 0.997957 0.998399 1.012562 1.017192 1.023102 1.029258 1.038463 1.048828 1.052198 1.065491 1.082787 1.084558 1.095512 1.108459 1.110266 1.135678 1.137238 1.143857 1.155499 1.160402 1.173651 1.186637 1.191231 1.195284 1.206620 1.220870 1.233064 1.245886 1.248995 1.256999 1.282245 1.294723 1.300930 1.314898 1.332471 1.359542 1.393465 1.411444 1.443956 1.451259 1.468746 1.500155 1.533011 1.624430 1.641191 1.733898 1.757810 1.776900 1.856210 22.388695 22.475514 22.527969 22.547132 22.592280 22.599850 22.609192 22.618019 22.630659 22.649722 22.651337 22.657163 22.679753 22.690452 22.705611 22.710953 22.727775 22.751200 22.757985 22.774733 22.795912 41.530673 41.533447 41.559563 41.587801 29.117150 29.116523 29.118254 29.117861 15.955068 15.958459 15.960361 15.959617 15.958531 15.958001 15.957878 15.955041 15.956703 15.956844 15.954397 15.956289 15.956897 15.956549 15.955421 15.955005 15.956524 15.954903 15.955667 15.954782 15.955139 2.573440 2.548836 2.514383 2.523556 1.347200 1.436148 1.438324 1.405289 1.455886 1.572292 1.479370 1.475303 1.461489 1.548683 1.408641 1.476513 1.449595 1.392079 1.414963 1.512029 1.415786 1.391509 1.300062 1.576098 1.233625 1.328309 1.257998 1.428073 1.349719 1.098125 1.129361 1.144478 1.137185 1.110013 1.211038 1.239470 1.387528 1.223625 1.123019 1.186305 1.205708 1.515130 1.264847 1.269801 1.295433 1.249858 1.278935 1.565962 1.394481 1.438052 1.338588 1.470228 1.524759 1.463173 1.475020 1.267730 1.412254 1.450002 1.401100 1.511210 1.564659 1.892780 1.611967 1.625909 1.829307 2.024589 1.903739 2.151685 1.573050 2.351970 2.081423 1.427193 1.425188 1.387322 1.426115 1.175250 1.363852 1.228128 1.388714 1.138121 1.184556 1.154080 1.626564 1.260053 1.226101 1.251845 1.181538 1.133054 1.132449 1.437576 1.301562 1.196484 1.423086 1.267114 1.383191 1.257847 1.512145 1.348144 1.661369 1.331434 1.429886 1.283827 1.488893 1.405017 1.494489 1.433889 1.353050 1.345795 1.324938 1.470765 1.346673 1.368273 1.341550 1.478657 1.256590 1.388102 1.443736 1.363207 1.417710 1.508196 1.665535 1.543035 1.632314 1.657050 1.586273 1.823783 1.591952 1.435509 1.833068 1.564345 1.593293 1.722021 1.771558 1.539869 1.653013 1.548516 1.874844 1.529319 1.766515 1.882262 1.961816 1.684451 1.858822 1.614136 2.046581 1.942428 2.099871 2.037055 2.262193 2.415170 2.080790 2.406187 2.421609 2.089958 2.492346 2.309557 2.116818 2.156402 2.109461 1.863461 2.081237 2.072265 2.397123 2.250676 2.247044 1.999482 2.069784 2.289418 2.008847 1.999736 2.299052 2.172308 2.236980 2.048702 2.044974 2.120039 2.164829 1.995393 1.990657 2.206949 2.162332 2.130120 2.238381 2.259770 2.359128 2.202868 2.462227 2.019184 2.083540 2.151150 2.025962 2.128715 2.266184 2.276886 2.535490 2.334341 2.615138 2.603954 2.533040 2.730303 2.793217 2.839543 2.655213 2.730784 2.978801 2.892311 2.837130 2.843099 2.846367 2.929888 2.816646 2.861562 3.024501 2.780856 2.897335 2.931004 2.926694 3.002757 2.993604 2.889864 2.745773 2.900671 2.753346 2.953497 2.787609 2.812480 2.762616 2.757910 2.870592 2.804565 2.787976 2.758198 2.805456 2.936031 2.798577 2.778005 2.771368 2.760778 2.768057 2.776695 2.853264 2.757471 2.791430 2.845762 2.773847 2.827553 2.876175 2.837166 2.795165 2.949315 2.915039 2.999512 2.906509 2.975185 3.276609 3.311657 3.085435 3.312278 3.486689 3.658077 5.090083 4.710668 4.758024 5.153750 57.418033 57.416089 57.415689 57.410779 57.407594 57.406875 57.397098 57.393893 57.408044 57.392915 57.400700 57.399683 57.381580 57.392511 57.403184 57.381028 57.400091 57.396574 57.397302 57.394265 57.405093 105.847359 105.846446 105.842329 105.843326 1.113170269908D+03 PT11441.200S Sat Jul 8 14:44:26 2017 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 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 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S 1.13225 0.85946 0.93874 0.91734 1.32858 1.08988 1.05943 0.49887 0.27993 0.32150 1.13225 0.85950 0.94120 0.90037 1.12912 1.23545 1.11178 0.33166 0.41698 0.34883 1.13248 0.85916 0.97373 0.86272 1.12596 1.23741 1.02663 0.33123 0.37955 0.25389 1.13227 0.85952 0.94138 0.90448 1.06265 1.35144 1.05714 0.33157 0.52778 0.25192 1.17434 0.81377 0.71952 0.54435 0.84068 0.87516 0.87041 -0.08314 -0.03726 -0.09213 1.17428 0.81383 0.71607 0.61910 0.87416 0.86178 0.90755 0.05045 -0.00213 0.17642 1.17426 0.81392 0.71599 0.59204 0.86531 0.86213 0.91233 0.05582 0.07902 0.16741 1.17434 0.81394 0.71671 0.62698 0.85485 0.85776 0.89870 0.01058 0.02815 0.11274 1.17438 0.81367 0.74039 0.54192 0.91974 0.90885 0.72850 0.00874 0.10109 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0.68032 0.88314 0.91388 0.90738 0.16325 0.21849 0.23778 1.17424 0.81412 0.72310 0.63078 0.87960 0.89319 0.91424 0.13444 0.14057 0.19567 1.17439 0.81409 0.74488 0.50304 0.72524 0.89970 0.94402 0.00244 0.01510 0.24482 1.17414 0.81421 0.72480 0.71867 0.93096 0.88814 0.94604 0.23647 0.16304 0.25936 0.51744 0.23194 0.52345 0.18231 0.51981 0.27648 0.52113 0.28345 0.52132 0.26098 0.52858 0.24884 0.52235 0.23772 0.52125 0.25709 0.50670 0.19629 0.51311 0.25034 0.52341 0.28371 0.51622 0.25030 0.51092 0.19587 0.51616 0.27291 0.51873 0.24934 0.51849 0.26410 0.52042 0.26062 0.52191 0.25405 0.51597 0.24812 0.51717 0.25487 0.51766 0.25818 0.51606 0.23332 0.51734 0.27103 0.51940 0.28348 0.51665 0.24869 0.52289 0.22464 0.49784 0.15478 0.50057 0.16368 0.50564 0.22284 0.51422 0.24501 0.50859 0.22539 0.49921 0.17640 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 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 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 -0.425978 -0.407136 -0.182772 -0.420125 0.374300 -0.191494 -0.238221 -0.094749 0.104442 0.268571 -0.565592 -0.225675 -0.560324 -0.563934 -0.487434 -0.844121 0.512130 -0.526201 -0.508907 -0.846417 0.145406 -0.714951 -0.499955 -0.067705 -0.855827 0.250617 0.294239 0.203708 0.195428 0.217703 0.222581 0.239932 0.221667 0.297013 0.236552 0.192879 0.233479 0.293207 0.210924 0.231929 0.217409 0.218958 0.224041 0.235911 0.227961 0.224167 0.250620 0.211630 0.197127 0.234657 0.252475 0.347379 0.335755 0.271522 0.240772 0.266022 0.324399 0.00000 -9.96589 -9.94858 -9.94756 -9.92266 -9.92166 -9.90758 -9.90717 -9.90646 -9.90624 -9.90543 -9.90442 -9.90082 -9.89963 -9.89897 -9.89884 -9.89807 -9.89776 -9.89009 -9.88914 -9.87589 -0.95827 -0.93709 -0.92332 -0.92127 -0.79290 -0.77163 -0.73245 -0.72151 -0.69710 -0.69057 -0.68174 -0.65951 -0.65075 -0.62929 -0.61816 -0.60370 -0.57373 -0.56016 -0.55337 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0.33269 0.33577 0.34102 0.34696 0.35250 0.35570 0.36214 0.37132 0.37306 0.38064 0.38116 0.39014 0.39714 0.39871 0.40595 0.41173 0.42056 0.42202 0.42522 0.43112 0.43606 0.44690 0.44983 0.45816 0.46560 0.47142 0.47696 0.48414 0.49337 0.50017 0.50614 0.50979 0.51724 0.52072 0.53460 0.54316 0.54997 0.55206 0.56071 0.57153 0.57422 0.57895 0.58844 0.60143 0.61575 0.62313 0.63237 0.64047 0.65223 0.66643 0.67630 0.68711 0.69707 0.71093 0.71973 0.74782 0.76346 0.79449 0.79946 0.81308 0.82226 0.84027 0.84243 0.85420 0.86191 0.87355 0.87834 0.88766 0.89756 0.90754 0.92454 0.93456 0.93769 0.95318 0.96059 0.96219 0.97436 0.97774 0.99796 0.99840 1.01256 1.01719 1.02310 1.02926 1.03846 1.04883 1.05220 1.06549 1.08279 1.08456 1.09551 1.10846 1.11027 1.13568 1.13724 1.14386 1.15550 1.16040 1.17365 1.18664 1.19123 1.19528 1.20662 1.22087 1.23306 1.24589 1.24900 1.25700 1.28224 1.29472 1.30093 1.31490 1.33247 1.35954 1.39346 1.41144 1.44396 1.45126 1.46875 1.50015 1.53301 1.62443 1.64119 1.73390 1.75781 1.77690 1.85621 22.38870 22.47551 22.52797 22.54713 22.59228 22.59985 22.60919 22.61802 22.63066 22.64972 22.65134 22.65716 22.67975 22.69045 22.70561 22.71095 22.72777 22.75120 22.75798 22.77473 22.79591 41.53067 41.53345 41.55956 41.58780 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.77044 -18.75975 -18.75591 -18.75552 -9.99139 -9.96589 -9.94858 -9.94756 -9.92266 -9.92166 -9.90758 -9.90717 -9.90646 -9.90624 -9.90543 -9.90442 -9.90082 -9.89963 -9.89897 -9.89884 -9.89807 -9.89776 -9.89009 -9.88914 -9.87589 -0.95827 -0.93709 -0.92332 -0.92127 -0.79290 -0.77163 -0.73245 -0.72151 -0.69710 -0.69057 -0.68174 -0.65951 -0.65075 -0.62929 -0.61816 -0.60370 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0.18855 1.17420 0.81421 0.71940 0.74193 0.93033 0.93921 0.85435 0.23532 0.26268 0.14898 1.17444 0.81388 0.74880 0.40494 0.88306 0.89701 0.78011 -0.14536 -0.20118 0.14141 1.17430 0.81409 0.72019 0.66498 0.86037 0.88847 0.90416 0.07640 0.17754 0.22568 1.17440 0.81399 0.74214 0.59905 0.89282 0.91368 0.78941 0.15374 0.14904 0.25812 1.17424 0.81419 0.72076 0.74345 0.92372 0.92112 0.86274 0.26110 0.25269 0.15545 1.17469 0.81367 0.79408 0.37422 0.79951 0.85589 0.77780 0.11079 0.07567 0.07491 1.17426 0.81408 0.72069 0.69401 0.87342 0.90744 0.90021 0.15228 0.21194 0.23380 1.17428 0.81415 0.72185 0.64498 0.86910 0.88705 0.90957 0.12391 0.13823 0.18467 1.17448 0.81408 0.74327 0.52598 0.70191 0.88913 0.93901 0.01079 0.02372 0.24477 1.17419 0.81424 0.72434 0.72580 0.92290 0.87878 0.93641 0.23223 0.16395 0.25246 0.51178 0.24766 0.51809 0.20949 0.51441 0.28896 0.51479 0.30265 0.51494 0.27436 0.52074 0.26202 0.51773 0.24598 0.51697 0.26733 0.50367 0.20362 0.51050 0.24754 0.51552 0.28596 0.50991 0.26621 0.50753 0.20220 0.51213 0.27774 0.51488 0.26463 0.51350 0.27673 0.51625 0.27041 0.51586 0.26951 0.51215 0.25796 0.51281 0.26233 0.51414 0.26572 0.51304 0.24362 0.51122 0.28935 0.51364 0.29621 0.51241 0.25899 0.51881 0.24604 0.48927 0.17369 0.49116 0.17668 0.50066 0.23358 0.50743 0.25758 0.50539 0.23182 0.49077 0.18842 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 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 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 -0.446350 -0.438787 -0.198091 -0.433391 0.340400 -0.155567 -0.223007 -0.085859 0.115579 0.260286 -0.534851 -0.192419 -0.547040 -0.552518 -0.487994 -0.820608 0.502901 -0.506184 -0.486390 -0.829447 0.148778 -0.682130 -0.467789 -0.067158 -0.825312 0.240561 0.272418 0.196629 0.182566 0.210695 0.217243 0.236291 0.215699 0.292713 0.241957 0.198515 0.223877 0.290272 0.210129 0.220498 0.209776 0.213346 0.214632 0.229891 0.224864 0.220142 0.243337 0.199435 0.190150 0.228605 0.235151 0.337038 0.332156 0.265765 0.234994 0.262790 0.320814 0.00000 7.89193569e-01 -1.02244531e+00 -2.74518946e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0059 -2.5988 -0.6978 3.3562 -189.0254 -143.1754 -155.8149 10.0675 21.8485 -0.5190 -26.3535 19.4965 6.8570 10.0675 21.8485 -0.5190 -67.3256 16.5973 -8.5340 -11.4234 -47.2998 26.0324 28.1840 -2.3949 -16.1248 -5.2634 -12839.4708 -1919.1335 -918.8636 142.4141 912.9930 75.1031 -4.7499 -24.7281 25.2314 -2075.9319 -2051.0139 -466.4819 -17.1188 27.7872 13.2771 0 -1118.8417108 4.043E-9 3.192E-5 -19.5931624,14.4951583,5.0980041,7.484971,16.2438526,-0.3858838 C01 [X(C21H32O4)] 0.7891936 -1.0224453 -0.2745189 @ -0.000051509 0.000028190 0.000035419 -0.000015247 -0.000045446 -0.000135786 0.000044839 -0.000018890 -0.000036035 -0.000001212 0.000007026 -0.000040830 -0.000016502 -0.000015500 0.000016784 0.000061467 -0.000046214 0.000019077 -0.000006502 -0.000013172 -0.000023450 -0.000005461 0.000022117 -0.000004011 0.000121865 0.000026257 -0.000125985 -0.000033958 -0.000031364 -0.000017959 0.000016195 -0.000019970 0.000002596 -0.000007231 0.000108449 0.000153857 0.000006991 -0.000005605 -0.000014393 -0.000029595 0.000045702 0.000010503 0.000032446 0.000012090 0.000006384 -0.000002145 -0.000002509 0.000025061 0.000017047 0.000007456 0.000008025 0.000028799 -0.000011888 0.000017018 -0.000034789 0.000022116 -0.000006455 -0.000010929 0.000011730 0.000044620 -0.000151747 -0.000028969 0.000107569 -0.000011950 0.000043588 -0.000022737 -0.000020286 -0.000010422 -0.000024920 0.000027171 0.000002379 0.000009941 -0.000037819 -0.000054685 0.000033882 -0.000024063 -0.000000100 -0.000006232 -0.000004356 -0.000007508 0.000007236 0.000012702 0.000004448 0.000000200 0.000003541 0.000012300 0.000010619 0.000013574 0.000002770 0.000000301 -0.000004206 -0.000006390 -0.000008322 -0.000004251 0.000007341 0.000012514 -0.000005930 0.000020727 0.000001946 0.000003178 -0.000021782 0.000007475 0.000013460 -0.000018948 0.000006488 -0.000001004 -0.000000739 -0.000001990 -0.000013386 0.000002343 0.000000309 0.000007371 -0.000008071 -0.000007460 0.000007059 -0.000005633 -0.000006107 0.000009889 -0.000005487 -0.000005017 -0.000009411 0.000001999 -0.000004488 0.000002019 0.000002177 -0.000007471 -0.000003271 -0.000007678 -0.000000041 0.000012253 -0.000009399 -0.000009484 0.000003258 0.000003660 -0.000010365 -0.000001517 -0.000004818 -0.000024622 -0.000003086 -0.000012785 0.000003740 0.000001152 -0.000007673 -0.000000613 0.000004714 0.000008182 -0.000008664 -0.000007016 0.000009183 0.000001613 -0.000002241 0.000002012 -0.000006433 0.000006947 -0.000019801 0.000001028 0.000012945 -0.000011838 0.000020692 0.000013452 0.000008903 -0.000002967 0.000014834 0.000014984 -0.000000955 0.000018424 0.000015052 -0.000010574 0.000003027 0.000000104 0.000009467 316.2222999999998 AuxInfo=1/0/N:25,20,16,19,15,23,13,18,11,22,14,21,17,24,7,8,12,6,10,5,9,3,4,2,1/CRV:4.3,12.3,13.3,22.1/rA:57OOO1OCCCCCCCCCCCCC3CC3CC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s1s5;s8;s5;s2s6;s8s11;s9s12;s7;s5;s10;s10;s15s17;s10;s3s9;s17;s18;s4s22s23;s21;s6;s7;s8;s11;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s18;s18;s19;s20;s20;s20;s22;s22;s23;s23;s24;s1;s2;s25;s25;s25;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000133455 EM64L-G09RevD.01 8-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 165 C1[X(C21H32O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 316.2222999999998 0 1 AuxInfo=1/0/N:25,20,16,19,15,23,13,18,11,22,14,21,17,24,7,8,12,6,10,5,9,3,4,2,1/CRV:4.3,12.3,13.3,22.1/rA:57OOO1OCCCCCCCCCCCCC3CC3CC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s1s5;s8;s5;s2s6;s8s11;s9s12;s7;s5;s10;s10;s15s17;s10;s3s9;s17;s18;s4s22s23;s21;s6;s7;s8;s11;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s18;s18;s19;s20;s20;s20;s22;s22;s23;s23;s24;s1;s2;s25;s25;s25;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25556.inp" -scrdir="/scratch/" chk=000133455-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 000133455 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 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 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 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 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 (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| 0.000158 0.000033 0.010451 0.002750 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.336790e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2445.2854568852 314 728 314 95 95 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 57 57 57 1.00e+00 60 F C21H32O4 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 0 316.2222999999998 AuxInfo=1/0/N:25,20,16,19,15,23,13,18,11,22,14,21,17,24,7,8,12,6,10,5,9,3,4,2,1/CRV:4.3,12.3,13.3,22.1/rA:57OOO1OCCCCCCCCCCCCC3CC3CC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s1s5;s8;s5;s2s6;s8s11;s9s12;s7;s5;s10;s10;s15s17;s10;s3s9;s17;s18;s4s22s23;s21;s6;s7;s8;s11;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s18;s18;s19;s20;s20;s20;s22;s22;s23;s23;s24;s1;s2;s25;s25;s25;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5444135 0.1117899 0.1028886 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= 115102 LenC2= 19958 LenP2D= 62322. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 7.35D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 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= 294 294 295 296 296 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -1118.26369085352 -1118.46904277180 -0.205351918279 -1118.70087303084 -0.231830259035 -1117.33956501515 1.361308015687 -1118.67333533245 -1.333770317299 -1118.84097825264 -0.167642920186 -1118.84128815019 -0.000309897554 -1118.84164771740 -0.000359567212 -1118.84166037111 -0.000012653704 -1118.84170276692 -0.000042395815 -1118.84171234660 -0.000009579679 -1118.84170734411 0.000005002495 -1118.84171344693 -0.000006102825 -1118.84171364325 -0.000000196314 -1118.84171364892 -0.000000005676 -1118.84171364934 -0.000000000417 -1118.84171364934 0.000000000003 -1118.84171364937 -0.000000000036 -1118.84171365 18 1.113170250232e+03 -7.498267823519e+03 2.820970402752e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 318748 IEndB= 318748 NGot= 402653184 MDV= 402449987 LenX= 402449987 LenY= 402350950 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= 57. Will process 58 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111 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= 402652296 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= 760000000 NMat= 174 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= 174 NMatS0= 174 NMatT0= 0 NMatD0= 174 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 174 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 171 vectors produced by pass 0 Test12= 2.08D-14 1.00D-09 XBig12= 2.53D+02 5.63D+00. AX will form 171 AO Fock derivatives at one time. 171 vectors produced by pass 1 Test12= 2.08D-14 1.00D-09 XBig12= 4.53D+01 1.37D+00. 171 vectors produced by pass 2 Test12= 2.08D-14 1.00D-09 XBig12= 6.78D-02 1.99D-02. 171 vectors produced by pass 3 Test12= 2.08D-14 1.00D-09 XBig12= 2.19D-05 2.75D-04. 82 vectors produced by pass 4 Test12= 2.08D-14 1.00D-09 XBig12= 1.67D-09 2.70D-06. 3 vectors produced by pass 5 Test12= 2.08D-14 1.00D-09 XBig12= 1.80D-13 3.01D-08. 1 vectors produced by pass 6 Test12= 2.08D-14 1.00D-09 XBig12= 3.48D-16 1.23D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 770 with 174 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 228.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 284.324 -1.776 216.417 2.794 -2.512 184.006 394.558 -21.577 379.064 -1.064 -1.937 366.876 (Enter /mnt/data/applications/G09/g09/l716.exe) PT17376.500S Sat Jul 8 15:58:11 2017 -18.77044 -18.75975 -18.75591 -18.75552 -9.99139 -9.96589 -9.94858 -9.94756 -9.92266 -9.92166 -9.90758 -9.90717 -9.90646 -9.90624 -9.90543 -9.90442 -9.90082 -9.89963 -9.89897 -9.89884 -9.89807 -9.89777 -9.89009 -9.88914 -9.87589 -0.95827 -0.93709 -0.92332 -0.92127 -0.79290 -0.77163 -0.73245 -0.72151 -0.69710 -0.69057 -0.68174 -0.65951 -0.65075 -0.62929 -0.61816 -0.60370 -0.57373 -0.56016 -0.55337 -0.53341 -0.52059 -0.51471 -0.49111 -0.48233 -0.45969 -0.45601 -0.44870 -0.43882 -0.43375 -0.42225 -0.41731 -0.41467 -0.40641 -0.39895 -0.39685 -0.38619 -0.38401 -0.37876 -0.36711 -0.36616 -0.36367 -0.35777 -0.35037 -0.34566 -0.34399 -0.33872 -0.33753 -0.33290 -0.32812 -0.32361 -0.32106 -0.31806 -0.31476 -0.30944 -0.30865 -0.30018 -0.29621 -0.29155 -0.28557 -0.28073 -0.27365 -0.27050 -0.26456 -0.25617 -0.25242 -0.24326 -0.22274 -0.21140 -0.20335 -0.19573 -0.07128 -0.01931 0.02104 0.02689 0.04225 0.06021 0.07433 0.07698 0.08612 0.08718 0.09427 0.09769 0.09931 0.10395 0.11026 0.11221 0.11465 0.11820 0.12104 0.12232 0.12416 0.13001 0.13052 0.13540 0.14009 0.14173 0.14837 0.15057 0.15379 0.15725 0.16001 0.16418 0.16932 0.16975 0.17481 0.17858 0.18040 0.18519 0.18887 0.19286 0.19883 0.20009 0.20357 0.20667 0.20859 0.21367 0.21939 0.22597 0.22968 0.23324 0.23818 0.24356 0.24670 0.24828 0.25407 0.26363 0.26823 0.26950 0.27964 0.28046 0.29028 0.29522 0.29956 0.30697 0.31257 0.31614 0.32344 0.33269 0.33577 0.34102 0.34695 0.35250 0.35570 0.36214 0.37132 0.37306 0.38064 0.38115 0.39014 0.39714 0.39871 0.40595 0.41173 0.42056 0.42202 0.42522 0.43112 0.43606 0.44690 0.44983 0.45816 0.46560 0.47142 0.47696 0.48414 0.49336 0.50016 0.50614 0.50979 0.51724 0.52072 0.53460 0.54316 0.54997 0.55206 0.56071 0.57153 0.57422 0.57895 0.58844 0.60142 0.61576 0.62313 0.63237 0.64047 0.65223 0.66643 0.67629 0.68710 0.69707 0.71093 0.71973 0.74782 0.76346 0.79449 0.79945 0.81308 0.82226 0.84027 0.84243 0.85421 0.86191 0.87355 0.87834 0.88766 0.89756 0.90754 0.92454 0.93456 0.93769 0.95318 0.96059 0.96219 0.97436 0.97773 0.99795 0.99840 1.01256 1.01719 1.02310 1.02926 1.03846 1.04883 1.05220 1.06549 1.08278 1.08456 1.09551 1.10846 1.11027 1.13568 1.13724 1.14386 1.15550 1.16040 1.17365 1.18664 1.19123 1.19528 1.20662 1.22087 1.23306 1.24589 1.24899 1.25700 1.28224 1.29472 1.30093 1.31490 1.33247 1.35954 1.39347 1.41144 1.44396 1.45126 1.46874 1.50015 1.53301 1.62443 1.64119 1.73390 1.75781 1.77690 1.85622 22.38869 22.47551 22.52797 22.54713 22.59228 22.59985 22.60919 22.61802 22.63066 22.64972 22.65134 22.65716 22.67975 22.69045 22.70561 22.71095 22.72777 22.75120 22.75798 22.77473 22.79591 41.53067 41.53345 41.55956 41.58780 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 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 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 -0.446363 -0.438794 -0.198090 -0.433393 0.340444 -0.155534 -0.222965 -0.086029 0.115642 0.260305 -0.534841 -0.192408 -0.547044 -0.552530 -0.487990 -0.820631 0.502843 -0.506164 -0.486374 -0.829427 0.148751 -0.682097 -0.467791 -0.067158 -0.825306 0.240549 0.272402 0.196661 0.182562 0.210688 0.217240 0.236311 0.215708 0.292716 0.241955 0.198520 0.223880 0.290270 0.210125 0.220498 0.209778 0.213348 0.214633 0.229891 0.224860 0.220142 0.243329 0.199435 0.190146 0.228606 0.235151 0.337029 0.332160 0.265763 0.234986 0.262789 0.320814 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 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 -0.109334 -0.106633 -0.198090 -0.112579 0.340444 0.085015 0.049437 0.110632 0.115642 0.260305 -0.141592 0.024832 -0.095024 -0.017859 -0.065589 -0.099739 0.502843 -0.083039 -0.271741 -0.154535 0.148751 -0.239332 -0.049039 0.167993 -0.061768 0.00000 7.89780702e-01 -1.02460942e+00 -2.64770486e-01 2.84324183e+02 -1.77629715e+00 2.16416769e+02 2.79426944e+00 -2.51200982e+00 1.84005859e+02 -8.5775 -7.9339 -0.0009 -0.0003 0.0008 5.9323 32.5163 44.2212 59.3843 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 32.4709 44.1149 59.3438 72.8044 83.4918 92.4334 120.0864 162.3774 173.5906 175.6750 182.6127 190.4411 196.2794 217.5662 237.4894 240.6220 253.8436 265.5961 273.2333 283.0755 290.6647 294.8331 297.5360 310.7727 320.7794 340.1058 343.0875 359.9690 367.6687 383.6505 392.2371 418.4330 428.8348 443.3635 447.2827 456.5485 457.4701 482.9916 499.9114 537.4180 570.9217 579.3954 589.2418 609.0911 623.9323 649.0748 697.9026 709.4937 754.7187 790.8818 795.4007 813.3087 830.8450 834.8576 837.6497 860.5323 880.5331 891.3419 910.6210 923.4158 933.4986 944.2958 947.6130 961.6875 978.2765 981.2260 990.6138 994.7789 1009.4671 1016.1038 1017.6928 1029.4320 1037.3796 1043.9889 1059.7446 1072.5246 1089.8425 1105.9551 1116.1783 1126.3747 1127.5918 1136.3220 1142.6918 1150.8855 1157.7941 1170.0698 1182.2864 1185.2579 1193.4007 1196.1028 1205.2832 1214.4320 1233.4914 1241.2805 1249.0131 1255.4660 1270.1102 1274.8935 1282.2015 1294.7894 1299.4477 1304.7441 1318.1405 1322.6739 1326.3562 1330.9128 1333.6046 1340.6357 1342.4314 1344.7690 1351.1844 1355.7454 1361.3112 1365.1622 1371.5303 1373.4192 1386.3470 1411.9624 1447.2613 1451.1289 1454.1058 1455.2012 1456.7426 1458.2066 1460.2908 1468.2203 1470.5243 1474.5447 1480.6785 1490.2785 1502.4011 1621.7349 1683.2579 2921.7633 2929.2457 2934.0038 2938.2424 2949.8106 2963.2503 2965.2454 2966.2525 2978.9223 2982.7670 2985.2177 2988.4569 2990.6785 2993.1024 3011.3842 3029.5205 3031.8245 3036.9155 3043.3914 3049.7280 3055.4618 3064.1097 3071.7316 3074.1376 3079.8210 3089.6813 3105.0048 3116.9671 3120.7009 3540.0011 3548.7234 3554.9772 5.1787 3.6776 3.7121 4.2799 4.7349 4.6388 3.1001 3.9245 2.0604 3.5203 1.7263 1.3455 1.9547 1.5113 1.7241 2.5894 2.3833 2.6598 1.8391 1.7781 2.1651 2.1040 1.8430 2.4181 3.7032 2.1112 2.4118 1.4382 2.7110 2.9465 3.3855 3.4471 3.4641 3.4209 2.0410 2.3231 3.1908 3.4078 2.8781 4.0900 3.6228 2.9908 3.3852 3.4665 2.8317 3.0529 3.2827 3.2917 3.1997 2.0900 1.8923 2.6792 2.3284 1.6514 2.5800 3.1408 1.7473 2.3423 2.0527 2.3393 1.7023 1.9948 2.0225 2.0810 2.5546 2.2252 2.2596 2.3849 2.0164 2.0074 2.0657 1.8165 2.0415 2.0848 2.4137 2.3017 3.0402 1.8065 2.0042 2.0108 2.3495 1.9530 1.9241 1.4792 1.7342 1.8909 1.8755 1.4805 2.0602 2.1611 1.3511 1.9287 1.6771 1.5421 1.3641 1.6550 1.4573 1.4809 1.5855 1.4207 1.3119 1.4823 1.5573 1.4293 1.4177 1.4066 1.3838 1.3254 1.4821 1.5785 1.4043 1.5504 1.3778 1.2415 1.3471 1.2685 1.2366 1.1785 1.0762 1.0787 1.0712 1.0836 1.0888 1.0662 1.0744 1.0885 1.0764 1.0794 1.0641 1.0550 1.0583 8.5851 7.8180 1.0813 1.0621 1.0674 1.0790 1.0588 1.0654 1.0888 1.0633 1.0379 1.0381 1.0824 1.0482 1.0712 1.0752 1.0975 1.0895 1.0937 1.0608 1.0945 1.1008 1.0957 1.0954 1.0975 1.0988 1.0973 1.0901 1.1035 1.0971 1.0995 1.0657 1.0652 1.0658 0.0032 0.0042 0.0077 0.0134 0.0194 0.0234 0.0263 0.0610 0.0366 0.0640 0.0339 0.0288 0.0444 0.0421 0.0573 0.0883 0.0905 0.1105 0.0809 0.0839 0.1078 0.1078 0.0961 0.1376 0.2245 0.1439 0.1673 0.1098 0.2159 0.2555 0.3069 0.3556 0.3753 0.3962 0.2406 0.2853 0.3934 0.4684 0.4238 0.6960 0.6957 0.5916 0.6925 0.7577 0.6495 0.7578 0.9420 0.9763 1.0738 0.7702 0.7054 1.0441 0.9470 0.6782 1.0666 1.3703 0.7982 1.0964 1.0029 1.1752 0.8740 1.0480 1.0700 1.1340 1.4405 1.2623 1.3064 1.3905 1.2106 1.2211 1.2605 1.1342 1.2944 1.3388 1.5971 1.5600 2.1275 1.3018 1.4711 1.5031 1.7601 1.4858 1.4803 1.1543 1.3697 1.5252 1.5446 1.2254 1.7288 1.8216 1.1564 1.6759 1.5034 1.3999 1.2538 1.5369 1.3851 1.4181 1.5358 1.4033 1.3052 1.4868 1.5942 1.4732 1.4695 1.4680 1.4500 1.4035 1.5737 1.6818 1.5105 1.6790 1.5044 1.3633 1.4930 1.4097 1.4003 1.3843 1.3282 1.3383 1.3345 1.3519 1.3614 1.3357 1.3499 1.3825 1.3715 1.3828 1.3745 1.3805 1.4074 13.3032 13.0512 5.4386 5.3693 5.4136 5.4886 5.4282 5.5119 5.6406 5.5120 5.4267 5.4418 5.6832 5.5157 5.6450 5.6754 5.8638 5.8916 5.9229 5.7645 5.9727 6.0324 6.0267 6.0596 6.1015 6.1181 6.1324 6.1314 6.2685 6.2800 6.3087 7.8683 7.9036 7.9362 1.8126 2.2321 2.6885 0.2644 0.2356 2.9991 0.0877 1.1668 2.1745 0.5980 0.6733 3.8908 0.9091 0.7346 0.5183 11.9019 13.4492 7.3102 8.6285 42.8715 65.1948 29.1001 76.8212 3.4481 29.0920 47.0053 59.7581 107.2661 11.1824 2.3024 2.8859 7.1863 6.6280 3.4619 7.9897 15.8272 6.7059 3.8560 4.9293 3.3584 11.9296 5.3794 5.8715 3.3234 3.4316 3.6288 1.4678 1.5244 4.6942 2.8117 14.6107 12.1398 22.0209 21.1440 2.4431 3.8894 1.7282 3.7834 20.5166 3.6073 4.5653 7.1048 13.9514 17.5311 55.8850 8.0212 23.4750 22.1070 10.5794 7.4098 30.8705 11.8825 16.3062 16.4884 26.5525 9.1418 25.3867 4.9541 6.0350 9.4019 6.9644 11.2371 7.2518 0.6473 10.0978 12.8172 12.9031 17.7780 26.0724 60.1784 21.6438 17.4554 15.6554 4.4332 1.0546 7.1468 30.9814 12.7475 45.3266 6.7473 8.4432 1.1223 12.1585 1.4707 6.0920 0.8497 3.1314 4.1207 1.2123 1.0855 2.8988 4.2679 7.3078 65.7357 9.7085 27.4271 20.0259 24.3503 16.0577 22.6788 2.3772 17.1090 12.1509 4.5213 3.1119 7.7871 7.5372 2.1909 27.7456 2.8820 13.2715 94.7834 3.0748 10.6783 46.3505 33.3910 4.7937 51.1765 17.8311 8.9653 48.4168 5.0421 21.2155 59.0453 2.0015 39.3964 43.7438 41.2559 14.3908 53.7392 12.5988 32.3938 34.2861 55.6594 9.7139 54.5595 19.8643 41.4118 43.3805 8.8946 4.5270 11.5257 7.9956 3.4596 1.0856 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 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 -0.12 0.02 0.03 0.08 -0.02 -0.01 0.08 0.00 0.16 0.02 0.04 0.28 0.01 -0.01 -0.05 -0.01 0.00 -0.08 0.00 -0.01 -0.12 0.00 -0.01 -0.12 -0.03 0.01 0.04 -0.02 -0.01 -0.07 -0.02 0.00 -0.12 0.00 0.00 -0.01 0.00 -0.03 -0.16 -0.01 0.01 0.06 0.00 -0.03 -0.13 0.10 -0.04 -0.04 -0.02 0.00 -0.02 0.03 0.02 -0.06 0.00 -0.01 -0.07 -0.07 -0.04 -0.07 0.01 0.01 0.11 -0.03 0.02 0.08 0.01 0.02 0.05 0.04 0.03 0.13 -0.05 0.03 0.11 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