Gaussian 09 GINC-KIMIK2034 CBGUSER 000174170 EM64L-G09RevD.01 23-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 274.2087999999998 1 1 AuxInfo=1/0/N:21,22,13,14,12,19,20,17,18,6,7,8,9,10,16,4,5,11,15,3,2,1/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(16,17)/CRV:19.3,20.4,21.1/rA:58OO1N4CCCCCCCCCCCC3CCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s4;s5;s3;s1s8s9;s3;s10;s10;s1s2;s15;s16;s16;s17;s18;s19;s20;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31107.inp" -scrdir="/scratch/" chk=000174170.chk nprocshared=4 mem=7500MB #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 000174170 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 16 16 14 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 1 1 1 1 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 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 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 (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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 12 12 12 13 13 13 14 14 14 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 11 15 15 4 5 10 12 6 8 23 7 9 24 7 25 26 27 28 11 29 30 11 31 32 13 14 33 34 35 36 37 38 39 40 41 42 43 16 17 18 44 19 45 46 20 47 48 21 49 50 22 51 52 53 54 55 56 57 58 1.4239 1.3664 1.2255 1.543 1.543 1.5415 1.5274 1.5377 1.5391 1.0942 1.5376 1.5392 1.0945 1.5342 1.0966 1.0949 1.0951 1.0965 1.5365 1.0953 1.0994 1.5364 1.096 1.0944 1.5202 1.5203 1.0888 1.0987 1.0893 1.0914 1.0945 1.0925 1.0947 1.0979 1.091 1.0938 1.0982 1.5209 1.5396 1.5396 1.0986 1.5317 1.0972 1.0977 1.5318 1.0977 1.0972 1.521 1.096 1.0955 1.5211 1.0961 1.0949 1.0946 1.0946 1.0946 1.0945 1.0946 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 4 4 4 5 5 10 3 3 3 6 6 8 3 3 3 7 7 9 4 4 4 7 7 25 5 5 5 6 6 27 4 4 4 11 11 29 5 5 5 11 11 31 3 3 3 13 13 14 1 1 1 8 8 9 3 3 3 35 35 36 10 10 10 38 38 39 10 10 10 41 41 42 1 1 2 15 15 15 17 17 18 16 16 16 19 19 45 16 16 16 20 20 47 17 17 17 21 21 49 18 18 18 22 22 51 19 19 19 53 53 54 20 20 20 56 56 57 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 15 5 10 12 10 12 12 6 8 23 8 23 23 7 9 24 9 24 24 7 25 26 25 26 26 6 27 28 27 28 28 11 29 30 29 30 30 11 31 32 31 32 32 13 14 33 14 33 33 8 9 34 9 34 34 35 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 2 16 16 17 18 44 18 44 44 19 45 46 45 46 46 20 47 48 47 48 48 21 49 50 49 50 50 22 51 52 51 52 52 53 54 55 54 55 55 56 57 58 57 58 58 115.8359 99.9665 111.2478 114.8126 111.249 114.8024 104.9628 102.7936 109.5917 109.7481 110.4113 111.7986 112.092 102.7885 109.5916 109.7916 110.415 111.257 112.5529 105.6414 110.121 112.7883 109.4109 112.1027 106.7835 105.6473 112.7406 110.2928 111.9896 109.5107 106.6799 113.0962 112.4378 108.4146 111.8902 107.5165 102.7837 113.104 105.3427 112.5144 109.9001 111.4277 103.9393 108.4957 108.4847 111.4712 112.2667 108.6496 107.5066 109.0589 110.0206 107.4266 113.7838 107.4559 108.8759 111.5544 110.7454 107.3632 113.502 106.7763 106.4994 114.0251 113.7293 108.4248 109.2281 105.8848 104.8396 115.3966 113.8431 108.1247 108.5709 105.4355 104.575 125.5341 111.3216 123.1443 111.0814 111.0752 108.0892 110.7602 107.8419 107.8428 112.6647 109.3345 109.5775 109.1415 109.0656 106.8891 112.6537 109.579 109.3406 109.0613 109.1438 106.8953 111.3796 109.755 110.622 109.3006 108.4152 107.2644 111.3723 109.7902 110.631 109.3309 108.3197 107.2927 111.0031 110.2515 110.9933 108.0845 108.3278 108.0751 110.2431 110.9929 111.0046 108.0762 108.081 108.3375 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 11 11 5 5 5 10 10 10 12 12 12 4 4 4 10 10 10 12 12 12 4 4 4 5 5 5 12 12 12 4 4 4 5 5 5 10 10 10 3 3 3 8 8 8 23 23 23 3 3 3 6 6 6 23 23 23 3 3 3 9 9 9 24 24 24 3 3 3 7 7 7 24 24 24 4 4 4 25 25 25 26 26 26 4 4 4 29 29 29 30 30 30 5 5 5 31 31 31 32 32 32 3 3 3 14 14 14 33 33 33 3 3 3 13 13 13 33 33 33 1 1 1 2 2 2 15 15 15 18 18 18 44 44 44 15 15 15 17 17 17 44 44 44 16 16 16 45 45 45 46 46 46 16 16 16 47 47 47 48 48 48 17 17 17 49 49 49 50 50 50 18 18 18 51 51 51 52 52 52 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 11 11 11 15 15 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 8 9 34 2 16 6 8 23 6 8 23 6 8 23 7 9 24 7 9 24 7 9 24 13 14 33 13 14 33 13 14 33 35 36 37 35 36 37 35 36 37 7 25 26 7 25 26 7 25 26 11 29 30 11 29 30 11 29 30 6 27 28 6 27 28 6 27 28 11 31 32 11 31 32 11 31 32 5 27 28 5 27 28 5 27 28 1 9 34 1 9 34 1 9 34 1 8 34 1 8 34 1 8 34 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 17 18 44 17 18 44 19 45 46 19 45 46 19 45 46 20 47 48 20 47 48 20 47 48 21 49 50 21 49 50 21 49 50 22 51 52 22 51 52 22 51 52 53 54 55 53 54 55 53 54 55 56 57 58 56 57 58 56 57 58 -176.7711 57.7782 -60.5985 0.0027 -179.9626 45.5297 -71.8854 164.6153 163.1197 45.7045 -77.7948 -77.87 164.7148 41.2155 -45.5434 71.8734 -164.0196 -163.1325 -45.7157 78.3913 77.8635 -164.7198 -40.6127 68.3817 -169.4019 -51.2167 178.8961 -58.8875 59.2977 -56.367 65.8494 -175.9654 178.5895 -53.9575 61.9315 63.5211 -169.0258 -53.1369 -58.9423 68.5107 -175.6003 -28.4429 89.5998 -151.2252 88.3899 -153.5675 -34.3924 -146.0876 -28.045 91.1301 57.3856 -70.5385 176.5194 -55.1489 176.927 63.9849 179.4947 51.5706 -61.3715 28.4805 151.0976 -89.7721 -88.3511 34.266 153.3964 145.9231 -91.4597 27.6706 -57.371 -177.4232 69.9868 55.1594 -64.8928 -177.4828 -179.8492 60.0986 -52.4914 -0.0229 -123.1185 118.7508 -118.5399 118.3645 0.2338 123.1955 0.0999 -118.0308 -161.0321 -37.7962 82.814 -32.8231 90.4127 -148.977 79.3171 -157.447 -36.8368 160.4993 37.7896 -82.0204 -82.09 155.2003 35.3903 32.573 -90.1367 150.0534 -49.7357 76.4077 -167.404 -169.6184 -43.475 72.7133 71.6139 -162.2427 -46.0544 51.1729 -75.3586 168.9098 171.062 44.5305 -71.2011 -69.5 163.9685 48.2369 -118.1493 118.0935 -0.0266 61.8843 -61.8728 -179.9929 59.3296 -179.1299 -62.2861 -176.7338 -55.1932 61.6506 -58.9427 62.5979 179.4417 -59.3381 62.2658 179.1215 176.7217 -61.6744 55.1813 58.9311 -179.465 -62.6093 -179.1362 59.6829 -58.4862 59.2137 -61.9671 179.8637 -57.2307 -178.4116 63.4193 179.1286 -59.6333 58.5981 57.2314 178.4695 -63.2991 -59.2193 62.0188 -179.7498 60.5017 -179.7581 -60.0359 -178.0525 -58.3123 61.4099 -61.4354 58.3048 178.027 179.8032 60.0853 -60.4654 58.2974 -61.4205 178.0289 -58.3169 -178.0348 61.4146 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate 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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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 58 58 58 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= 20910 NPrTT= 102948 LenC2= 18442 LenP2D= 56566. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 1.25D-03 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 348 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00168 0.00224 0.00262 0.00281 0.00313 0.00348 0.00385 0.00418 0.00434 0.00478 0.00490 0.00490 0.00691 0.01196 0.01381 0.02025 0.02386 0.02665 0.02807 0.02919 0.03302 0.03389 0.03440 0.03618 0.03630 0.03734 0.03894 0.03967 0.04064 0.04112 0.04181 0.04445 0.04593 0.04616 0.04715 0.04735 0.04766 0.04824 0.04884 0.04891 0.04945 0.05107 0.05120 0.05169 0.05208 0.05317 0.05429 0.05528 0.05540 0.05564 0.05590 0.05607 0.05631 0.05654 0.05701 0.05899 0.05901 0.06441 0.06507 0.07138 0.07169 0.07193 0.07741 0.08119 0.08191 0.08244 0.08286 0.08322 0.08524 0.08587 0.08816 0.09549 0.09919 0.10204 0.11203 0.12122 0.12159 0.12389 0.12405 0.14626 0.15005 0.15347 0.15837 0.15929 0.15995 0.16000 0.16000 0.16000 0.16001 0.16004 0.16018 0.16053 0.16056 0.16088 0.16170 0.16287 0.16452 0.17318 0.17387 0.17748 0.18141 0.18361 0.20639 0.21900 0.21917 0.22187 0.23867 0.24518 0.25324 0.25619 0.25963 0.26460 0.26661 0.27020 0.27553 0.28498 0.28563 0.28710 0.29111 0.29210 0.29260 0.29368 0.30143 0.30256 0.30318 0.30378 0.30580 0.31369 0.33417 0.33732 0.33795 0.33847 0.33867 0.33903 0.33912 0.33944 0.33989 0.34006 0.34065 0.34078 0.34103 0.34137 0.34163 0.34181 0.34209 0.34221 0.34255 0.34273 0.34280 0.34284 0.34286 0.34287 0.34293 0.34295 0.34306 0.34357 0.34380 0.34442 0.34455 0.34563 0.34652 0.34790 0.34948 0.35170 0.35416 0.43201 0.48748 0.90073 RFO step: Lambda=-2.18581725D-08. 1 2 0.00184204 0.00000096 0.00000040 0.00000002 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 2.80467 2.69219 2.36326 2.97178 2.97578 2.97325 2.87973 2.93820 2.91666 2.08169 2.93834 2.91318 2.08181 2.96010 2.08246 2.08170 2.08174 2.08246 2.92071 2.08504 2.08736 2.93534 2.08583 2.08651 2.91153 2.91114 2.07724 2.09046 2.07662 2.07670 2.07118 2.08480 2.08429 2.08623 2.08428 2.08448 2.08623 2.86501 2.94290 2.94653 2.09050 2.92030 2.09327 2.09300 2.92064 2.09326 2.09309 2.91710 2.09561 2.09698 2.91769 2.09599 2.09879 2.08957 2.08767 2.08968 2.08832 2.08919 2.08941 2.01379 1.72695 1.99232 1.91768 1.99505 1.91971 1.90569 1.78972 1.91859 1.88522 1.94917 1.97256 1.94130 1.78912 1.91457 1.88308 1.95093 1.97249 1.94554 1.83993 1.94985 1.91292 1.94917 1.95306 1.86039 1.83927 1.91201 1.94989 1.95513 1.94907 1.85997 1.95166 1.95774 1.87614 1.91876 1.91083 1.84473 1.95224 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0.00001 0.00005 0.00004 -0.00014 -0.00009 -0.00011 -0.00002 0.00001 -0.00006 -0.00007 -0.00004 -0.00011 0.00005 0.00009 0.00002 -0.00008 -0.00013 -0.00019 -0.00003 -0.00008 -0.00013 -0.00005 -0.00010 -0.00016 -0.00019 -0.00021 -0.00024 -0.00017 -0.00019 -0.00022 -0.00015 -0.00016 -0.00020 0.00008 0.00016 0.00015 0.00010 0.00018 0.00016 0.00002 0.00010 0.00009 -0.00009 -0.00006 -0.00012 -0.00011 -0.00009 -0.00015 -0.00009 -0.00006 -0.00012 0.00013 0.00018 0.00024 0.00011 0.00015 0.00022 0.00018 0.00023 0.00029 0.00072 0.00068 0.00070 0.00080 0.00076 0.00078 0.00079 0.00075 0.00076 -0.00009 -0.00008 -0.00009 -0.00013 -0.00012 -0.00013 -0.00005 -0.00004 -0.00004 -0.00167 -0.00155 -0.00145 -0.00147 -0.00135 -0.00125 -0.00031 -0.00028 -0.00025 -0.00044 -0.00041 -0.00038 -0.00042 -0.00039 -0.00036 0.00035 0.00047 0.00038 0.00033 0.00045 0.00036 0.00023 0.00034 0.00025 0.00012 0.00014 0.00014 0.00007 0.00009 0.00009 0.00011 0.00013 0.00013 0.00025 0.00019 0.00024 0.00014 0.00009 0.00014 0.00016 0.00011 0.00016 0.00066 0.00068 0.00067 0.00064 0.00066 0.00065 0.00068 0.00071 0.00070 0.00002 0.00001 0.00004 0.00006 0.00006 0.00009 0.00007 0.00007 0.00010 2.80458 2.69222 2.36329 2.97179 2.97574 2.97332 2.87977 2.93820 2.91662 2.08169 2.93838 2.91318 2.08181 2.96009 2.08246 2.08169 2.08175 2.08246 2.92075 2.08504 2.08736 2.93534 2.08584 2.08652 2.91157 2.91112 2.07722 2.09046 2.07664 2.07670 2.07117 2.08482 2.08431 2.08623 2.08430 2.08448 2.08624 2.86493 2.94277 2.94667 2.09051 2.92032 2.09328 2.09302 2.92060 2.09329 2.09309 2.91708 2.09562 2.09699 2.91771 2.09599 2.09880 2.08957 2.08767 2.08970 2.08833 2.08920 2.08942 2.01386 1.72693 1.99243 1.91777 1.99501 1.91975 1.90554 1.78976 1.91863 1.88529 1.94911 1.97254 1.94124 1.78917 1.91450 1.88307 1.95091 1.97251 1.94555 1.83991 1.94982 1.91288 1.94923 1.95307 1.86041 1.83927 1.91195 1.94991 1.95512 1.94914 1.85994 1.95164 1.95773 1.87617 1.91875 1.91079 1.84477 1.95221 1.88317 1.95121 1.90014 1.91956 1.85389 1.94964 1.95095 1.82509 1.95123 1.89106 1.88957 1.84255 1.92573 1.87763 1.98197 1.93705 1.89600 1.90588 1.90585 1.92350 1.91954 1.90366 1.90542 1.97728 1.96912 1.88148 1.90177 1.86437 1.86326 1.97549 1.97094 1.88087 1.90162 1.86541 1.86300 2.11138 1.95065 2.22115 1.91173 1.91399 1.88243 1.93808 1.91148 1.90525 1.99566 1.87780 1.89748 1.90742 1.91488 1.86600 2.00001 1.90015 1.87295 1.91752 1.90378 1.86426 1.95669 1.91103 1.91343 1.91366 1.90540 1.86116 1.95756 1.90850 1.91457 1.91378 1.90619 1.86073 1.93752 1.94522 1.93810 1.88170 1.87897 1.87954 1.94765 1.93547 1.93892 1.87896 1.88189 1.87807 -2.79979 1.33530 -0.73032 -0.03558 3.10930 0.82485 -1.25023 2.91192 2.95103 0.87595 -1.24509 -1.18489 3.02321 0.90218 -0.82505 1.24993 -2.91081 -2.94936 -0.87438 1.24806 1.18316 -3.02505 -0.90261 1.07040 -3.01161 -0.97116 3.04136 -1.04064 0.99980 -1.08349 1.11769 -3.12505 3.04925 -1.13446 0.95847 1.16586 -3.01785 -0.92492 -1.03636 1.06312 -3.12714 -0.51802 1.60242 -2.62280 1.53553 -2.62721 -0.56925 -2.54315 -0.42271 1.63526 1.04435 -1.12054 -3.14114 -0.93007 -3.09496 1.16763 3.13159 0.96670 -1.05389 0.51780 2.62416 -1.60218 -1.53141 0.57494 2.63179 2.53996 -1.63687 0.41998 -1.04513 -3.13457 1.11634 0.92716 -1.16229 3.08862 -3.12966 1.06408 -0.96819 -0.00037 -2.07819 2.12011 -2.12120 2.08417 -0.00072 2.07785 0.00003 -2.08485 -2.84891 -0.73703 1.40487 -0.66232 1.44957 -2.69172 1.35695 -2.81435 -0.67246 2.80449 0.73999 -1.42437 -1.39925 2.81943 0.65507 0.62535 -1.43915 2.67968 -0.92241 1.24880 -2.98148 -3.12344 -0.95222 1.10068 1.07885 -3.03312 -0.98022 0.93339 -1.23766 2.99229 3.13370 0.96265 -1.09059 -1.06771 3.04443 0.99118 -2.16011 1.99205 -0.08092 0.98503 -1.14600 3.06421 1.09959 -3.06156 -1.04665 -3.06705 -0.94502 1.06989 -0.96158 1.16045 -3.10782 -1.09449 1.06032 3.07201 3.07348 -1.05490 0.95679 0.96433 3.11914 -1.15235 3.10560 0.97767 -1.05846 0.99993 -1.12800 3.11905 -1.04078 3.11447 1.07833 -3.05883 -0.93195 1.10287 1.07888 -3.07742 -1.04261 -0.95915 1.16774 -3.08063 1.03865 3.13657 -1.05105 -3.11810 -1.02019 1.07538 -1.08507 1.01285 3.10841 -3.13861 1.04990 -1.03786 1.02072 -1.07396 3.12146 -1.01232 -3.10700 1.08842 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000005 0.007271 0.001842 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.726496e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 12 12 12 13 13 13 14 14 14 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 11 15 15 4 5 10 12 6 8 23 7 9 24 7 25 26 27 28 11 29 30 11 31 32 13 14 33 34 35 36 37 38 39 40 41 42 43 16 17 18 44 19 45 46 20 47 48 21 49 50 22 51 52 53 54 55 56 57 58 1.4842 1.4246 1.2506 1.5726 1.5747 1.5734 1.5239 1.5548 1.5434 1.1016 1.5549 1.5416 1.1016 1.5664 1.102 1.1016 1.1016 1.102 1.5456 1.1034 1.1046 1.5533 1.1038 1.1041 1.5407 1.5405 1.0992 1.1062 1.0989 1.0989 1.096 1.1032 1.103 1.104 1.103 1.1031 1.104 1.5161 1.5573 1.5592 1.1062 1.5454 1.1077 1.1076 1.5455 1.1077 1.1076 1.5437 1.1089 1.1097 1.544 1.1091 1.1106 1.1058 1.1047 1.1058 1.1051 1.1056 1.1057 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 4 4 4 5 5 10 3 3 3 6 6 8 3 3 3 7 7 9 4 4 4 7 7 25 5 5 5 6 6 27 4 4 4 11 11 29 5 5 5 11 11 31 3 3 3 13 13 14 1 1 1 8 8 9 3 3 3 35 35 36 10 10 10 38 38 39 10 10 10 41 41 42 1 1 2 15 15 15 17 17 18 16 16 16 19 19 45 16 16 16 20 20 47 17 17 17 21 21 49 18 18 18 22 22 51 19 19 19 53 53 54 20 20 20 56 56 57 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 15 5 10 12 10 12 12 6 8 23 8 23 23 7 9 24 9 24 24 7 25 26 25 26 26 6 27 28 27 28 28 11 29 30 29 30 30 11 31 32 31 32 32 13 14 33 14 33 33 8 9 34 9 34 34 35 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 2 16 16 17 18 44 18 44 44 19 45 46 45 46 46 20 47 48 47 48 48 21 49 50 49 50 50 22 51 52 51 52 52 53 54 55 54 55 55 56 57 58 57 58 58 115.3818 98.947 114.1518 109.8747 114.3078 109.9914 109.1882 102.5432 109.9273 108.0151 111.6792 113.0194 111.2283 102.5087 109.6968 107.8926 111.7799 113.0155 111.4712 105.42 111.7182 109.6023 111.679 111.9023 106.5924 105.3825 109.5502 111.7205 112.0208 111.6733 106.5683 111.822 112.17 107.4947 109.9366 109.4823 105.6952 111.8549 107.899 111.7967 108.8681 109.9833 106.2174 111.7046 111.7832 104.5703 111.8008 108.3436 108.2656 105.5729 110.3323 107.5771 113.5614 110.9858 108.6332 109.2014 109.2003 110.2009 109.9867 109.0715 109.1698 113.2842 112.8285 107.8008 108.9649 106.8219 106.7534 113.1866 112.9297 107.7673 108.9539 106.8797 106.7391 120.9731 111.7659 127.2607 109.5262 109.67 107.8581 111.0502 109.5117 109.1634 114.3429 107.5874 108.7159 109.2871 109.7177 106.9141 114.5826 108.8718 107.3201 109.8649 109.0798 106.8148 112.1133 109.494 109.6326 109.644 109.1686 106.6359 112.1668 109.3474 109.6908 109.6509 109.216 106.6132 111.0103 111.4536 111.0472 107.813 107.6571 107.6889 111.5907 110.8948 111.0935 107.6568 107.8231 107.6059 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 15 11 11 5 5 5 10 10 10 12 12 12 4 4 4 10 10 10 12 12 12 4 4 4 5 5 5 12 12 12 4 4 4 5 5 5 10 10 10 3 3 3 8 8 8 23 23 23 3 3 3 6 6 6 23 23 23 3 3 3 9 9 9 24 24 24 3 3 3 7 7 7 24 24 24 4 4 4 25 25 25 26 26 26 4 4 4 29 29 29 30 30 30 5 5 5 31 31 31 32 32 32 3 3 3 14 14 14 33 33 33 3 3 3 13 13 13 33 33 33 1 1 1 2 2 2 15 15 15 18 18 18 44 44 44 15 15 15 17 17 17 44 44 44 16 16 16 45 45 45 46 46 46 16 16 16 47 47 47 48 48 48 17 17 17 49 49 49 50 50 50 18 18 18 51 51 51 52 52 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 11 11 11 15 15 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 8 9 34 2 16 6 8 23 6 8 23 6 8 23 7 9 24 7 9 24 7 9 24 13 14 33 13 14 33 13 14 33 35 36 37 35 36 37 35 36 37 7 25 26 7 25 26 7 25 26 11 29 30 11 29 30 11 29 30 6 27 28 6 27 28 6 27 28 11 31 32 11 31 32 11 31 32 5 27 28 5 27 28 5 27 28 1 9 34 1 9 34 1 9 34 1 8 34 1 8 34 1 8 34 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 17 18 44 17 18 44 19 45 46 19 45 46 19 45 46 20 47 48 20 47 48 20 47 48 21 49 50 21 49 50 21 49 50 22 51 52 22 51 52 22 51 52 53 54 55 53 54 55 53 54 55 56 57 58 56 57 58 56 57 -160.4149 76.5052 -41.8418 -2.0244 178.1534 47.2618 -71.633 166.84 169.0837 50.189 -71.3381 -67.8839 173.2214 51.6943 -47.2765 71.6119 -166.7793 -168.9849 -50.0966 71.5122 67.7789 -173.3327 -51.7239 61.2911 -172.5855 -55.6739 174.218 -59.6585 57.253 -62.1132 64.0103 -179.0782 174.6915 -65.0079 54.9019 66.7837 -172.9157 -53.0059 -59.4021 60.8986 -179.1916 -29.6784 91.8113 -150.2749 87.979 -150.5313 -32.6175 -145.7037 -24.214 93.6998 59.8378 -64.2031 -179.9707 -53.2853 -177.3262 66.9063 179.4241 55.3832 -60.3843 29.6728 150.3606 -91.7874 -87.7416 32.9462 150.7983 145.5321 -93.7801 24.072 -59.8704 -179.5859 63.9751 53.1322 -66.5833 176.9777 -179.3077 60.9768 -55.4621 -0.0261 -119.081 121.4647 -121.5412 119.4039 -0.0504 119.0508 -0.0041 -119.4584 -163.2256 -42.225 80.4999 -37.9413 83.0593 -154.2158 77.7525 -161.2469 -38.522 160.6778 42.3878 -81.624 -80.1776 161.5324 37.5206 35.8196 -82.4704 153.5178 -52.892 71.512 -170.8661 -179.0058 -54.6018 63.0201 61.7681 -173.8279 -56.206 53.4843 -70.908 171.4503 179.5551 55.1628 -62.4789 -61.1728 174.435 56.7932 -123.6692 114.2247 -4.5535 56.5223 -65.5837 175.6381 63.0197 -175.3986 -59.9543 -175.7039 -54.1221 61.3221 -55.0705 66.5112 -178.0445 -62.7298 60.7247 175.9915 176.0781 -60.4673 54.7994 55.2392 178.6938 -66.0395 177.9309 56.0083 -60.6535 57.2881 -64.6345 178.7037 -59.639 178.4385 61.7767 -175.2722 -53.4076 63.1758 61.807 -176.3284 -59.745 -54.9644 66.9003 -176.5164 59.4728 179.673 -60.2591 -178.6903 -58.4902 61.5777 -62.2089 57.9912 178.0591 -179.8298 60.1543 -59.4673 58.479 -61.5369 178.8415 -58.0061 -178.0221 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 274.2087999999998 AuxInfo=1/0/N:21,22,13,14,12,19,20,17,18,6,7,8,9,10,16,4,5,11,15,3,2,1/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(16,17)/CRV:19.3,20.4,21.1/rA:58OO1N4CCCCCCCCCCCC3CCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s4;s5;s3;s1s8s9;s3;s10;s10;s1s2;s15;s16;s16;s17;s18;s19;s20;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 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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 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 58 H 1S 2S 1 12.3817 0.0361 -1.5914 12.4836 -71.7525 -117.9994 -129.7261 2.1314 3.3747 1.1369 34.7402 -11.5067 -23.2335 2.1314 3.3747 1.1369 164.3166 21.9048 -1.3419 27.8698 -4.6413 -14.8658 36.7282 4.5421 -1.2516 6.9192 -6714.2185 -2767.4601 -876.1316 41.3729 44.6149 48.4293 26.7658 1.9542 17.5438 -1650.6248 -1386.2687 -603.2871 20.8761 3.8466 17.3758 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 274.2087999999998 AuxInfo=1/0/N:21,22,13,14,12,19,20,17,18,6,7,8,9,10,16,4,5,11,15,3,2,1/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(16,17)/CRV:19.3,20.4,21.1/rA:58OO1N4CCCCCCCCCCCC3CCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s4;s5;s3;s1s8s9;s3;s10;s10;s1s2;s15;s16;s16;s17;s18;s19;s20;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3934667 0.1480119 0.1244387 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= 282 282 282 283 283 MxSgAt= 58 MxSgA2= 58. 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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= 20910 NPrTT= 102948 LenC2= 18181 LenP2D= 55416. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 1.41D-03 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 283 283 284 284 284 MxSgAt= 58 MxSgA2= 58. 1 Closed 1 0 1 -948.733355134246 -948.935568119007 -0.202212984761 -949.133763714911 -0.198195595904 -947.493092879759 1.640670835151 -949.109265830442 -1.616172950682 -949.302746453365 -0.193480622924 -949.302669986682 0.000076466683 -949.303352899310 -0.000682912628 -949.303411027695 -0.000058128385 -949.303305626929 0.000105400766 -949.303305343221 0.000000283709 -949.303306164025 -0.000000820805 -949.303306846637 -0.000000682612 -949.303306986090 -0.000000139453 -949.303306988803 -0.000000002713 -949.303306988989 -0.000000000186 -949.303306988978 0.000000000011 -949.303306989 17 9.456083241431e+02 -6.325522145003e+03 2.360717195492e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=927854725. IVT= 277962 IEndB= 277962 NGot= 983040000 MDV= 67762008 LenX= 67762008 LenY= 67676303 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.87132132e+00 1.42095243e-02 -6.26116945e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 8 8 7 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 1 1 1 1 0.001509057 -0.004629711 -0.028391421 0.010249556 0.012333967 0.037992516 -0.004692476 -0.017516198 -0.011462414 -0.005496682 0.011719879 0.000362683 -0.005624617 0.006601263 0.005002295 0.010723684 0.008028466 -0.002157070 0.007164883 0.001834062 0.010153029 -0.003105735 0.002971437 -0.012079981 0.012245052 -0.003203349 0.014957845 0.012623951 -0.010289906 0.001991668 0.024697791 0.012044906 0.013904427 -0.001284920 0.031507330 0.015047446 -0.002385936 -0.013519769 -0.013282142 -0.001830348 -0.020040991 -0.005075007 -0.048780609 -0.018276538 -0.021436979 -0.004698911 -0.002987701 -0.007783270 0.006415077 0.006027381 0.001958945 0.008985141 0.000501440 0.002778693 -0.004341174 -0.002207452 0.000549138 -0.006385889 -0.001791601 -0.000219118 -0.001010240 0.004987444 -0.001652570 0.002894046 -0.004763213 -0.000261201 0.001183187 -0.001335842 -0.004328785 -0.000061606 -0.004771816 0.000890767 0.003225755 0.004368042 -0.001631936 -0.002845101 0.001578786 -0.004275721 -0.003972086 -0.002572955 0.002663415 0.002040330 0.000472721 0.005123634 -0.000791128 -0.006799114 -0.001435274 0.003061562 0.005349857 -0.000816856 -0.003652271 0.002052821 0.002276282 -0.000390934 -0.005569947 -0.004618811 -0.004652105 0.008123981 0.002277096 -0.000688028 0.004213166 0.006274936 -0.001505668 -0.005644689 -0.001853717 -0.000307898 -0.003581967 -0.003211368 0.002056736 0.004480942 0.003776423 0.000062091 0.005922708 -0.003012768 0.004040329 -0.000221173 0.001492527 -0.003138290 -0.003020873 -0.002957070 -0.002911887 0.002359735 0.005295881 0.005609786 -0.000279153 0.000768048 -0.002891097 -0.003585369 -0.002628000 0.002830219 0.000374426 -0.005604839 -0.003835902 -0.004115774 -0.002968827 -0.001022157 -0.000453137 0.006617189 -0.001850396 0.001259429 0.006299084 -0.005018066 -0.000320815 -0.003464416 0.003074079 -0.001002910 -0.007627857 0.008124501 0.002002110 0.003402572 0.002218698 0.000804998 -0.007979020 0.008065291 0.005182112 0.003787066 -0.002373692 0.001133525 0.006496476 -0.001377641 0.007108448 -0.002027182 -0.006435011 -0.001702150 -0.002444712 0.003722694 -0.007124097 -0.000094057 -0.005573246 -0.003374190 -0.002033377 -0.001891748 -0.000642982 0.006675686 0.048780609 0.008498113 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -949.332510517095 -949.332520345869 -0.000009828775 -949.332520230604 0.000000115265 -949.332520370791 -0.000000140186 -949.332520387279 -0.000000016488 -949.332520387757 -0.000000000478 -949.332520387828 -0.000000000070 -949.332520387826 0.000000000001 -949.332520388 8 9.442976545065e+02 -6.229742571879e+03 2.313928071872e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=927854725. IVT= 277962 IEndB= 277962 NGot= 983040000 MDV= 67762008 LenX= 67762008 LenY= 67676303 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.907831 -18.857978 -14.256175 -10.120166 -10.103096 -10.101759 -10.101058 -10.087223 -10.083510 -10.046917 -10.045763 -10.042122 -10.037374 -10.032009 -10.031751 -9.999710 -9.975399 -9.972740 -9.970770 -9.964241 -9.953222 -9.945089 -1.106081 -1.062916 -1.029889 -0.905368 -0.866503 -0.856479 -0.835449 -0.823273 -0.795166 -0.779291 -0.769019 -0.748688 -0.738780 -0.722884 -0.695969 -0.679340 -0.678095 -0.660077 -0.637114 -0.621432 -0.617604 -0.603250 -0.590042 -0.587995 -0.573503 -0.567161 -0.548408 -0.542387 -0.530975 -0.527393 -0.522013 -0.520216 -0.512686 -0.507755 -0.496756 -0.494997 -0.490341 -0.482633 -0.477350 -0.476007 -0.470631 -0.465507 -0.459978 -0.458444 -0.454433 -0.448713 -0.447521 -0.440344 -0.436224 -0.430100 -0.427875 -0.419480 -0.410096 -0.402264 -0.399323 -0.389316 -0.386303 -0.370282 -0.362813 -0.361239 -0.358297 -0.352762 -0.344537 -0.323682 -0.143870 -0.110383 -0.093236 -0.087460 -0.075898 -0.065856 -0.059490 -0.050385 -0.045939 -0.043163 -0.039794 -0.031355 -0.022446 -0.018596 -0.015511 -0.006216 -0.004816 -0.003093 0.005470 0.012577 0.020088 0.020510 0.021935 0.027505 0.032367 0.033514 0.038644 0.041391 0.046914 0.050000 0.057901 0.059389 0.062700 0.065544 0.069098 0.070070 0.072779 0.082818 0.084041 0.087879 0.090818 0.096307 0.098008 0.100021 0.104432 0.107161 0.109447 0.114882 0.119421 0.122573 0.126444 0.130293 0.135444 0.139808 0.147358 0.150317 0.156602 0.160209 0.163971 0.166094 0.168335 0.172845 0.176860 0.181133 0.184180 0.191747 0.194186 0.199932 0.201732 0.206760 0.210348 0.214168 0.218194 0.220916 0.226061 0.226498 0.232796 0.244139 0.249193 0.257524 0.265164 0.270235 0.275186 0.284311 0.290858 0.292563 0.297888 0.299128 0.310589 0.313714 0.321975 0.326509 0.330895 0.344433 0.348010 0.350204 0.365268 0.366594 0.371733 0.376969 0.383941 0.397258 0.401693 0.406035 0.423689 0.431487 0.442198 0.451751 0.464049 0.478741 0.487714 0.510550 0.541124 0.582132 0.589972 0.603295 0.625078 0.632435 0.651397 0.660526 0.685098 0.707349 0.720718 0.750899 0.763946 0.774396 0.786540 0.792384 0.811186 0.814502 0.817243 0.820848 0.840139 0.851320 0.865893 0.868896 0.889739 0.897763 0.903102 0.906525 0.922705 0.931900 0.942301 0.945348 0.951020 0.952642 0.966502 0.968290 0.985383 0.993943 0.994793 1.006129 1.015507 1.017979 1.023450 1.028809 1.034515 1.034932 1.050160 1.060268 1.082803 1.087327 1.093649 1.111101 1.114476 1.120900 1.138258 1.144799 1.149796 1.159719 1.166111 1.181290 1.192428 1.212204 1.230083 1.295728 1.305653 1.325891 1.346277 1.423535 1.448113 1.465051 1.647516 1.726049 22.286560 22.329667 22.380635 22.426758 22.447078 22.457190 22.468165 22.469874 22.491882 22.502752 22.513012 22.539623 22.543836 22.546424 22.556719 22.567864 22.592864 22.598026 22.609006 31.335582 41.452923 41.464960 29.115162 29.116430 22.049745 15.955964 15.958545 15.958320 15.959390 15.959498 15.955075 15.956844 15.956747 15.955265 15.955121 15.955612 15.955759 15.956497 15.957599 15.958572 15.957579 15.958579 15.957516 15.957520 2.459934 1.689301 2.789733 1.415305 1.431997 1.435244 1.487056 1.419108 1.491278 1.340940 1.356578 1.457611 1.425179 1.539320 1.453642 1.402047 1.356231 1.505364 1.155502 1.401697 1.243662 1.213187 1.339416 1.322690 1.240680 1.251731 1.214101 1.151564 1.137300 1.177588 1.171756 1.122971 1.448930 1.258732 1.446023 1.262675 1.347037 1.272832 1.057379 1.099044 1.158228 1.246922 1.274230 1.264056 1.164021 1.300240 1.351680 1.366529 1.494502 1.282770 1.191171 1.431250 1.421959 1.532522 1.140961 1.357501 1.202014 1.237337 1.154890 1.588339 1.826620 1.066583 1.452250 2.382550 2.281262 1.907947 1.389489 1.995719 1.636831 1.659697 1.349709 1.141769 1.177085 1.606379 1.533307 1.099588 1.306939 1.174991 1.254346 1.347466 1.206844 1.226089 1.253206 1.150106 1.096735 1.145712 1.172091 1.210378 1.455840 1.398367 1.302032 1.246890 1.332933 1.163303 1.356578 1.207580 1.325354 1.440948 1.293909 1.410663 1.253462 1.083046 1.446412 1.244306 1.446440 1.508999 1.454557 1.335104 1.266706 1.472665 0.983403 1.051655 1.107141 1.168189 1.351705 1.678775 1.382836 1.376572 1.567371 1.662931 1.554698 1.741658 1.630222 1.657915 1.565270 1.359684 1.513682 1.387904 1.610092 1.587260 1.666752 1.710617 1.378113 1.616542 1.503315 1.579707 1.344039 1.544277 1.366668 1.699307 1.360171 2.309222 1.585841 1.568095 1.725906 2.620282 2.118481 1.740669 1.931831 1.803357 1.800572 1.571132 2.059289 2.034644 1.926342 1.917556 1.935029 2.279286 2.121993 2.190239 1.439512 1.808627 2.242421 2.135253 1.934799 2.088227 2.403751 2.414845 2.290005 2.155730 2.389171 1.903347 2.006567 1.873121 2.003193 2.120032 2.195551 1.814002 2.020753 1.980190 2.205787 1.964661 2.393171 2.569737 2.397813 2.629214 2.549538 2.589330 2.851075 2.794980 2.933076 2.888595 2.884111 3.007365 2.913441 3.010686 2.971815 3.091685 2.991799 2.969753 2.957633 3.059947 3.017283 2.733235 2.953617 2.783323 2.728253 2.968155 2.932580 2.925745 2.943094 2.938415 2.790109 2.573233 2.706692 2.766992 2.762945 2.639079 2.853033 2.589826 2.642794 2.658471 2.852158 2.751655 2.642170 2.737169 2.643726 2.759143 2.639834 2.767348 2.750324 2.655172 2.739217 2.820555 2.658050 2.794134 2.720823 2.790805 2.918861 2.719019 2.937956 3.157684 3.473118 2.996445 3.390771 3.739578 5.238367 5.245563 57.410377 57.406117 57.415301 57.415375 57.399721 57.409143 57.409003 57.397947 57.414743 57.378170 57.398795 57.376836 57.403483 57.375261 57.400451 57.400370 57.385169 57.375707 57.372665 80.068517 105.844415 105.840161 9.442976545065D+02 PT7804.200S 2017-09-23T01:51:25.000+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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S 1.13232 0.85926 0.94757 0.89248 1.02351 1.23246 1.20245 0.17473 0.41737 0.35226 1.13247 0.85918 0.97290 0.84855 1.28110 1.05239 1.07043 0.42380 0.37295 0.19917 1.15951 0.83071 0.82876 0.81327 0.98005 0.99905 1.00395 0.15178 0.17765 0.17357 1.17442 0.81394 0.73624 0.58281 0.91221 0.75106 0.90928 0.08995 -0.01025 0.10368 1.17442 0.81385 0.73348 0.61202 0.86176 0.93068 0.77815 0.02374 0.11108 0.06572 1.17421 0.81418 0.72123 0.64154 0.95242 0.90357 0.83801 0.29802 0.13028 0.05591 1.17421 0.81418 0.72068 0.64372 0.95276 0.84060 0.90122 0.30129 0.05957 0.12973 1.17420 0.81409 0.72044 0.66821 0.84018 0.95708 0.90217 0.04291 0.32117 0.15841 1.17419 0.81406 0.71930 0.67083 0.85073 0.91556 0.93950 0.05487 0.17398 0.25421 1.17437 0.81395 0.73922 0.53088 0.95741 0.76985 0.86330 0.14187 -0.01879 -0.00925 1.17431 0.81408 0.73897 0.53524 0.77345 0.92772 0.88802 -0.01176 0.10339 0.07485 1.17423 0.81415 0.73512 0.72514 0.71842 0.98821 0.98695 0.04729 0.22042 0.21137 1.17414 0.81427 0.71980 0.73202 0.92233 0.94498 0.88415 0.19426 0.24357 0.14290 1.17414 0.81427 0.72034 0.72040 0.94283 0.89075 0.91929 0.22656 0.16011 0.19140 1.17458 0.81377 0.80661 0.28956 0.86688 0.74671 0.85156 0.03877 0.14643 0.06399 1.17425 0.81398 0.72345 0.60317 0.85367 0.88273 0.91770 0.03047 0.01689 0.12995 1.17427 0.81416 0.72493 0.63432 0.87029 0.87059 0.93213 0.14540 0.06180 0.19863 1.17427 0.81417 0.72467 0.63477 0.89519 0.84843 0.93007 0.14359 0.06305 0.19621 1.17425 0.81423 0.72490 0.59888 0.89389 0.86930 0.91579 0.12482 0.07556 0.18060 1.17425 0.81420 0.72537 0.59643 0.88328 0.87672 0.91609 0.15492 0.05342 0.17949 1.17421 0.81434 0.72562 0.67848 0.89024 0.90875 0.92787 0.15871 0.19086 0.22373 1.17421 0.81433 0.72569 0.67759 0.92439 0.88005 0.92200 0.21799 0.13924 0.21543 0.51885 0.18522 0.51845 0.18599 0.51799 0.20452 0.51374 0.21984 0.51289 0.21209 0.51826 0.20475 0.51542 0.20794 0.51161 0.21074 0.50642 0.16287 0.51711 0.22095 0.52167 0.16668 0.51979 0.21445 0.51105 0.20720 0.51095 0.20323 0.51355 0.21079 0.51512 0.23446 0.51360 0.23850 0.50797 0.22317 0.51579 0.22386 0.51415 0.25177 0.50766 0.22344 0.51724 0.24997 0.51649 0.26070 0.51488 0.26118 0.51476 0.26175 0.51610 0.26186 0.51912 0.27442 0.52274 0.27565 0.51926 0.27236 0.52461 0.29375 0.51451 0.26638 0.51516 0.26211 0.51443 0.26738 0.51591 0.26991 0.51389 0.26191 0.51430 0.26441 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 O O N 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 H H H H -0.234395 -0.212943 -0.118296 -0.063337 -0.104895 -0.529373 -0.537960 -0.598866 -0.567224 0.037174 -0.018271 -0.621310 -0.772428 -0.760098 0.201154 -0.146271 -0.426521 -0.424410 -0.372215 -0.374180 -0.692794 -0.690929 0.295930 0.295554 0.277496 0.266428 0.275015 0.276982 0.276641 0.277657 0.330709 0.261941 0.311649 0.265760 0.281754 0.285823 0.275668 0.250421 0.247903 0.268862 0.260354 0.234079 0.268897 0.232795 0.222812 0.223936 0.223492 0.222040 0.206461 0.201605 0.208376 0.181642 0.219115 0.222733 0.218191 0.214177 0.224199 0.221288 1.00000 -10.10176 -10.10106 -10.08722 -10.08351 -10.04692 -10.04576 -10.04212 -10.03737 -10.03201 -10.03175 -9.99971 -9.97540 -9.97274 -9.97077 -9.96424 -9.95322 -9.94509 -1.10608 -1.06292 -1.02989 -0.90537 -0.86650 -0.85648 -0.83545 -0.82327 -0.79517 -0.77929 -0.76902 -0.74869 -0.73878 -0.72288 -0.69597 -0.67934 -0.67810 -0.66008 -0.63711 -0.62143 -0.61760 -0.60325 -0.59004 -0.58799 -0.57350 -0.56716 -0.54841 -0.54239 -0.53098 -0.52739 -0.52201 -0.52022 -0.51269 -0.50776 -0.49676 -0.49500 -0.49034 -0.48263 -0.47735 -0.47601 -0.47063 -0.46551 -0.45998 -0.45844 -0.45443 -0.44871 -0.44752 -0.44034 -0.43622 -0.43010 -0.42787 -0.41948 -0.41010 -0.40226 -0.39932 -0.38932 -0.38630 -0.37028 -0.36281 -0.36124 -0.35830 -0.35276 -0.34454 -0.32368 -0.14387 -0.11038 -0.09324 -0.08746 -0.07590 -0.06586 -0.05949 -0.05039 -0.04594 -0.04316 -0.03979 -0.03136 -0.02245 -0.01860 -0.01551 -0.00622 -0.00482 -0.00309 0.00547 0.01258 0.02009 0.02051 0.02193 0.02751 0.03237 0.03351 0.03864 0.04139 0.04691 0.05000 0.05790 0.05939 0.06270 0.06554 0.06910 0.07007 0.07278 0.08282 0.08404 0.08788 0.09082 0.09631 0.09801 0.10002 0.10443 0.10716 0.10945 0.11488 0.11942 0.12257 0.12644 0.13029 0.13544 0.13981 0.14736 0.15032 0.15660 0.16021 0.16397 0.16609 0.16834 0.17284 0.17686 0.18113 0.18418 0.19175 0.19419 0.19993 0.20173 0.20676 0.21035 0.21417 0.21819 0.22092 0.22606 0.22650 0.23280 0.24414 0.24919 0.25752 0.26516 0.27023 0.27519 0.28431 0.29086 0.29256 0.29789 0.29913 0.31059 0.31371 0.32197 0.32651 0.33090 0.34443 0.34801 0.35020 0.36527 0.36659 0.37173 0.37697 0.38394 0.39726 0.40169 0.40603 0.42369 0.43149 0.44220 0.45175 0.46405 0.47874 0.48771 0.51055 0.54112 0.58213 0.58997 0.60330 0.62508 0.63244 0.65140 0.66053 0.68510 0.70735 0.72072 0.75090 0.76395 0.77440 0.78654 0.79238 0.81119 0.81450 0.81724 0.82085 0.84014 0.85132 0.86589 0.86890 0.88974 0.89776 0.90310 0.90653 0.92271 0.93190 0.94230 0.94535 0.95102 0.95264 0.96650 0.96829 0.98538 0.99394 0.99479 1.00613 1.01551 1.01798 1.02345 1.02881 1.03452 1.03493 1.05016 1.06027 1.08280 1.08733 1.09365 1.11110 1.11448 1.12090 1.13826 1.14480 1.14980 1.15972 1.16611 1.18129 1.19243 1.21220 1.23008 1.29573 1.30565 1.32589 1.34628 1.42354 1.44811 1.46505 1.64752 1.72605 22.28656 22.32967 22.38063 22.42676 22.44708 22.45719 22.46817 22.46987 22.49188 22.50275 22.51301 22.53962 22.54384 22.54642 22.55672 22.56786 22.59286 22.59803 22.60901 31.33558 41.45292 41.46496 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 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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 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 58 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S 1.13245 0.85918 0.95189 0.92032 0.98556 1.22930 1.18737 0.19171 0.44554 0.38195 1.13252 0.85913 0.97568 0.85757 1.28860 1.03436 1.05705 0.43431 0.36570 0.22497 1.15957 0.83069 0.82993 0.82804 0.97508 0.98675 0.99157 0.15036 0.19305 0.18550 1.17448 0.81392 0.73626 0.59546 0.89640 0.73638 0.91449 0.08068 -0.00699 0.11504 1.17448 0.81388 0.73521 0.60858 0.86623 0.93079 0.74861 0.04495 0.10525 0.04075 1.17426 0.81420 0.72018 0.66243 0.95173 0.89530 0.82268 0.29433 0.13691 0.05661 1.17426 0.81420 0.71985 0.66384 0.95327 0.82363 0.89335 0.29379 0.05538 0.14005 1.17423 0.81411 0.72049 0.67281 0.83864 0.94957 0.89757 0.05069 0.31039 0.14634 1.17423 0.81410 0.72008 0.67048 0.84611 0.90500 0.93549 0.05557 0.16674 0.26603 1.17445 0.81400 0.73869 0.55606 0.95903 0.75983 0.83777 0.13668 -0.00301 0.00123 1.17442 0.81406 0.73844 0.56646 0.75616 0.90680 0.88336 -0.00789 0.11050 0.05513 1.17424 0.81415 0.73419 0.72422 0.72566 0.98372 0.97730 0.04546 0.21400 0.21230 1.17419 0.81431 0.72032 0.72989 0.92296 0.94237 0.86330 0.19339 0.23101 0.12803 1.17419 0.81431 0.72047 0.72826 0.93316 0.87253 0.92309 0.20711 0.14422 0.19933 1.17473 0.81373 0.81073 0.31015 0.84808 0.73129 0.82889 0.04031 0.15028 0.06676 1.17430 0.81400 0.72379 0.61765 0.84658 0.87692 0.91262 0.03387 0.02997 0.13582 1.17431 0.81419 0.72380 0.64806 0.86412 0.86241 0.92610 0.14545 0.06211 0.18101 1.17431 0.81418 0.72411 0.64733 0.89146 0.84084 0.91946 0.14951 0.05797 0.18377 1.17430 0.81427 0.72330 0.61608 0.88629 0.86224 0.90521 0.13163 0.07794 0.16901 1.17430 0.81425 0.72357 0.61445 0.87851 0.86224 0.91045 0.15648 0.05219 0.17270 1.17425 0.81437 0.72412 0.69225 0.88192 0.89897 0.92313 0.16270 0.18910 0.22693 1.17425 0.81437 0.72404 0.69175 0.91426 0.87404 0.91553 0.21352 0.14784 0.21694 0.51617 0.19511 0.51574 0.19750 0.51476 0.20347 0.51121 0.22680 0.51040 0.21906 0.51489 0.20362 0.51163 0.22528 0.50848 0.21970 0.50530 0.18768 0.51196 0.23927 0.51895 0.20175 0.51336 0.21785 0.50923 0.22057 0.50924 0.22037 0.51151 0.20574 0.51058 0.24717 0.50941 0.25468 0.50424 0.23363 0.51068 0.24561 0.50931 0.25686 0.50425 0.23386 0.51231 0.25293 0.51217 0.27453 0.51039 0.26839 0.51066 0.26736 0.51181 0.27531 0.51377 0.28715 0.51594 0.28621 0.51380 0.28642 0.51663 0.29835 0.51001 0.27203 0.51062 0.26744 0.50993 0.27342 0.51091 0.27267 0.50969 0.26980 0.50992 0.27058 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 O O N 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 H H H H -0.285264 -0.229901 -0.130532 -0.056111 -0.068723 -0.528640 -0.531620 -0.574846 -0.553833 0.025259 0.002552 -0.605245 -0.719756 -0.716662 0.225034 -0.165522 -0.401552 -0.402941 -0.360252 -0.359144 -0.687723 -0.686540 0.288723 0.286752 0.281773 0.261993 0.270546 0.281492 0.263082 0.271824 0.307021 0.248767 0.279300 0.268786 0.270200 0.270393 0.282757 0.242247 0.235914 0.262127 0.243709 0.233828 0.261896 0.234760 0.213291 0.221224 0.221980 0.212879 0.199074 0.197846 0.199774 0.185013 0.217958 0.221942 0.216645 0.216429 0.220515 0.219501 1.00000 4.95308268e+00 -8.52218107e-02 -6.32326886e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 12.5895 -0.2166 -1.6072 12.6935 -67.1063 -117.7616 -128.8902 2.6251 2.9021 0.8947 37.4797 -13.1756 -24.3042 2.6251 2.9021 0.8947 169.5745 19.8008 -7.1971 29.3708 -2.0288 -19.4205 41.1489 3.1546 -4.4603 14.3146 -7269.7565 -2776.0495 -992.2898 40.5121 68.6544 33.8983 74.1558 30.6311 69.0159 -1736.1379 -1505.2562 -626.3284 43.3272 7.0509 12.5033 0 -949.3325204 2.821E-9 8.0E-6 27.8652601,-9.795717,-18.0695431,1.9517214,2.1576244,0.6652068 C01 [X(C19H36N1O2)] 4.9705329 0.000912 -0.6316851 @ 0.000005967 -0.000008572 0.000006561 -0.000001128 0.000009053 0.000014045 -0.000029627 -0.000008418 0.000008089 -0.000005104 -0.000002473 0.000007837 0.000008870 -0.000001047 -0.000003643 -0.000014988 0.000001540 0.000000453 -0.000000140 0.000010033 -0.000004911 0.000011911 -0.000001669 -0.000001479 -0.000012716 -0.000004084 -0.000004780 0.000000996 -0.000014473 -0.000000035 -0.000001370 0.000007776 -0.000003177 0.000017002 -0.000000872 0.000003249 0.000004077 -0.000009161 0.000005911 -0.000000455 0.000007875 0.000006899 -0.000011479 -0.000009268 -0.000034566 0.000004828 0.000031133 -0.000004969 0.000006340 0.000002099 -0.000008029 0.000000117 -0.000017828 0.000007506 -0.000004125 0.000005020 -0.000006062 -0.000005471 0.000023612 0.000005495 0.000013212 0.000002201 -0.000005902 -0.000008537 0.000002794 0.000006906 -0.000003296 -0.000006042 -0.000002526 -0.000001872 -0.000001920 0.000000759 0.000006653 0.000001531 -0.000008046 0.000006009 -0.000005034 -0.000005001 -0.000001014 -0.000000183 -0.000000917 -0.000000538 0.000000828 0.000008459 0.000003799 -0.000009323 -0.000002187 0.000001952 -0.000000437 -0.000002984 0.000000198 0.000006228 0.000006949 0.000004157 0.000000279 -0.000003595 0.000005942 -0.000004693 0.000011233 0.000002833 0.000000365 -0.000001240 -0.000002907 -0.000010390 0.000003157 -0.000003968 -0.000011836 0.000004490 0.000011749 -0.000011830 0.000000594 0.000005132 -0.000002910 -0.000005316 0.000005910 -0.000011253 0.000010374 -0.000007196 -0.000011009 0.000003816 -0.000007468 -0.000002658 0.000015175 0.000001973 -0.000000079 0.000007173 -0.000008661 -0.000010205 0.000001112 0.000006061 0.000000729 -0.000008561 -0.000001840 0.000003485 -0.000006932 -0.000002129 0.000008181 -0.000000052 -0.000006270 0.000008706 0.000007033 -0.000000787 0.000008564 -0.000002363 0.000008652 0.000002423 -0.000010964 0.000009273 0.000002992 -0.000000233 0.000000321 0.000000514 0.000000520 0.000002372 0.000000262 0.000001284 0.000003973 0.000009922 -0.000006448 0.000005665 0.000002286 -0.000014440 -0.000002707 -0.000000367 -0.000008919 -0.000005248 0.000002532 0.000002858 -0.000007284 0.000005803 0.000001901 -0.000007619 0.000009270 0.000008437 274.2087999999998 AuxInfo=1/0/N:21,22,13,14,12,19,20,17,18,6,7,8,9,10,16,4,5,11,15,3,2,1/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(16,17)/CRV:19.3,20.4,21.1/rA:58OO1N4CCCCCCCCCCCC3CCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s4;s5;s3;s1s8s9;s3;s10;s10;s1s2;s15;s16;s16;s17;s18;s19;s20;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000174170 EM64L-G09RevD.01 23-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 168 C1[X(C19H36NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 274.2087999999998 1 1 AuxInfo=1/0/N:21,22,13,14,12,19,20,17,18,6,7,8,9,10,16,4,5,11,15,3,2,1/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(16,17)/CRV:19.3,20.4,21.1/rA:58OO1N4CCCCCCCCCCCC3CCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s4;s5;s3;s1s8s9;s3;s10;s10;s1s2;s15;s16;s16;s17;s18;s19;s20;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32000.inp" -scrdir="/scratch/" chk=000174170-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000174170 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 16 16 14 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 1 1 1 1 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 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 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 (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| 0.000415 0.000087 0.063700 0.022757 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.142195e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2022.1843877951 292 672 292 86 86 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 58 58 58 1.00e+00 60 F C19H36NO2(1+) 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 0 274.2087999999998 AuxInfo=1/0/N:21,22,13,14,12,19,20,17,18,6,7,8,9,10,16,4,5,11,15,3,2,1/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(16,17)/CRV:19.3,20.4,21.1/rA:58OO1N4CCCCCCCCCCCC3CCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s4;s5;s3;s1s8s9;s3;s10;s10;s1s2;s15;s16;s16;s17;s18;s19;s20;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3934668 0.1480119 0.1244387 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= 20910 NPrTT= 102948 LenC2= 18181 LenP2D= 55416. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 1.41D-03 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 282 282 283 283 283 MxSgAt= 58 MxSgA2= 58. 1 Closed 1 0 1 -948.790069142238 -948.978271450478 -0.188202308240 -949.130233620021 -0.151962169544 -947.771514552261 1.358719067760 -949.191347778373 -1.419833226111 -949.326787430633 -0.135439652260 -949.330839163270 -0.004051732637 -949.331996534522 -0.001157371252 -949.332137874271 -0.000141339749 -949.332385836795 -0.000247962524 -949.332383694141 0.000002142654 -949.332387230021 -0.000003535880 -949.332387760057 -0.000000530036 -949.332387878308 -0.000000118252 -949.332387884786 -0.000000006478 -949.332387885168 -0.000000000382 -949.332387885194 -0.000000000025 -949.332387885200 -0.000000000007 -949.332387885 18 9.442983058401e+02 -6.229743207104e+03 2.313928125583e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=927855221. IVT= 278458 IEndB= 278458 NGot= 939524096 MDV= 24245608 LenX= 24245608 LenY= 24159903 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 58. Will process 59 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111111 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= 939523220 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=927593457. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. There are 177 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 174 vectors produced by pass 0 Test12= 1.77D-14 1.00D-09 XBig12= 1.91D+02 3.45D+00. AX will form 174 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 174 vectors produced by pass 1 Test12= 1.77D-14 1.00D-09 XBig12= 7.20D+01 2.26D+00. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 174 vectors produced by pass 2 Test12= 1.77D-14 1.00D-09 XBig12= 1.35D-01 2.13D-02. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 174 vectors produced by pass 3 Test12= 1.77D-14 1.00D-09 XBig12= 3.43D-05 3.48D-04. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 69 vectors produced by pass 4 Test12= 1.77D-14 1.00D-09 XBig12= 1.35D-09 3.79D-06. 3 vectors produced by pass 5 Test12= 1.77D-14 1.00D-09 XBig12= 6.72D-14 2.50D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 768 with 177 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 209.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 237.550 2.369 210.098 1.331 2.392 181.845 337.323 -2.851 315.466 5.373 10.491 338.919 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11005.400S 2017-09-23T02:37:35.000+02:00 -18.90784 -18.85798 -14.25616 -10.12017 -10.10309 -10.10175 -10.10106 -10.08721 -10.08351 -10.04691 -10.04574 -10.04212 -10.03736 -10.03200 -10.03175 -9.99971 -9.97540 -9.97274 -9.97077 -9.96424 -9.95322 -9.94509 -1.10608 -1.06291 -1.02989 -0.90536 -0.86650 -0.85648 -0.83545 -0.82327 -0.79517 -0.77929 -0.76902 -0.74869 -0.73878 -0.72288 -0.69597 -0.67934 -0.67810 -0.66008 -0.63710 -0.62143 -0.61760 -0.60325 -0.59004 -0.58799 -0.57350 -0.56716 -0.54841 -0.54239 -0.53098 -0.52739 -0.52202 -0.52021 -0.51269 -0.50776 -0.49676 -0.49500 -0.49034 -0.48263 -0.47735 -0.47601 -0.47063 -0.46551 -0.45998 -0.45845 -0.45444 -0.44871 -0.44753 -0.44035 -0.43623 -0.43010 -0.42787 -0.41948 -0.41010 -0.40227 -0.39932 -0.38932 -0.38630 -0.37028 -0.36281 -0.36124 -0.35830 -0.35276 -0.34454 -0.32368 -0.14388 -0.11037 -0.09322 -0.08746 -0.07589 -0.06585 -0.05949 -0.05039 -0.04594 -0.04315 -0.03979 -0.03135 -0.02245 -0.01859 -0.01551 -0.00621 -0.00482 -0.00309 0.00547 0.01257 0.02009 0.02051 0.02194 0.02751 0.03237 0.03352 0.03865 0.04140 0.04691 0.05000 0.05790 0.05939 0.06271 0.06554 0.06910 0.07007 0.07278 0.08282 0.08404 0.08788 0.09082 0.09631 0.09801 0.10002 0.10443 0.10716 0.10945 0.11488 0.11942 0.12257 0.12645 0.13029 0.13544 0.13981 0.14738 0.15031 0.15661 0.16021 0.16397 0.16609 0.16834 0.17284 0.17686 0.18113 0.18418 0.19176 0.19418 0.19993 0.20173 0.20676 0.21035 0.21417 0.21819 0.22091 0.22606 0.22650 0.23279 0.24414 0.24920 0.25753 0.26517 0.27024 0.27519 0.28431 0.29086 0.29257 0.29789 0.29913 0.31059 0.31373 0.32197 0.32651 0.33091 0.34443 0.34807 0.35023 0.36527 0.36660 0.37175 0.37694 0.38396 0.39729 0.40170 0.40605 0.42370 0.43150 0.44220 0.45175 0.46406 0.47874 0.48771 0.51061 0.54118 0.58213 0.59000 0.60329 0.62508 0.63244 0.65140 0.66053 0.68510 0.70741 0.72075 0.75090 0.76395 0.77441 0.78653 0.79239 0.81119 0.81450 0.81725 0.82085 0.84015 0.85132 0.86590 0.86890 0.88975 0.89776 0.90310 0.90653 0.92270 0.93190 0.94231 0.94535 0.95102 0.95264 0.96650 0.96828 0.98538 0.99394 0.99479 1.00613 1.01551 1.01798 1.02347 1.02881 1.03452 1.03493 1.05017 1.06027 1.08280 1.08733 1.09365 1.11110 1.11448 1.12090 1.13826 1.14480 1.14979 1.15973 1.16612 1.18130 1.19242 1.21220 1.23009 1.29573 1.30565 1.32589 1.34629 1.42354 1.44812 1.46505 1.64751 1.72606 22.28657 22.32966 22.38064 22.42677 22.44708 22.45719 22.46818 22.46988 22.49188 22.50275 22.51301 22.53963 22.54384 22.54643 22.55672 22.56787 22.59286 22.59803 22.60901 31.33560 41.45292 41.46496 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 O O N 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 H H H H -0.285255 -0.229866 -0.130345 -0.055678 -0.068762 -0.528754 -0.531615 -0.574981 -0.553426 0.025244 0.002505 -0.605364 -0.719875 -0.716629 0.224944 -0.165608 -0.401491 -0.402845 -0.360280 -0.359246 -0.687734 -0.686504 0.288598 0.286778 0.281777 0.262002 0.270485 0.281450 0.263055 0.271815 0.306917 0.248696 0.279296 0.268734 0.270186 0.270404 0.282763 0.242217 0.235915 0.262124 0.243727 0.233828 0.261905 0.234781 0.213295 0.221226 0.221961 0.212863 0.199091 0.197858 0.199783 0.185033 0.217961 0.221945 0.216651 0.216426 0.220516 0.219501 1.00000 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 O O N C C C C C C C C C C C C C C C C C C C -0.285255 -0.229866 -0.130345 0.232920 0.218016 0.015025 0.020320 -0.040111 0.002187 0.304540 0.271240 0.217989 0.020381 0.022832 0.224944 0.069173 0.033030 0.031978 0.036670 0.025570 -0.031177 -0.030060 1.00000 4.97670326e+00 -9.46454184e-02 5.74375173e-01 2.37550407e+02 2.36941752e+00 2.10097668e+02 1.33144030e+00 2.39187121e+00 1.81844811e+02 -16.4814 -4.3074 -0.0007 -0.0006 0.0005 4.3965 11.0029 21.9960 36.6722 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 3.3999 20.8498 36.5807 53.4460 59.5464 71.8225 77.4564 84.8192 91.2604 99.7301 138.4345 144.4023 172.6513 186.9852 192.6807 223.1190 230.1540 231.8431 235.9489 237.6548 251.0787 256.5917 283.9126 297.2305 317.7511 324.5387 349.3336 362.2783 369.3523 389.0148 406.8959 440.9663 446.7060 458.7468 476.8251 499.1613 513.6466 574.6457 635.8551 639.3327 682.0352 708.6492 740.5777 746.3398 753.0126 790.5925 808.4334 829.8059 832.4557 858.2845 860.4447 875.0056 875.4677 891.8758 896.2206 911.0968 915.5426 919.3869 927.2148 954.2935 957.0836 966.9792 1001.9681 1011.4664 1016.8332 1019.8881 1033.0701 1043.4739 1056.2979 1061.5827 1063.1275 1081.6620 1100.6707 1102.6023 1110.2717 1125.6240 1133.5072 1140.2385 1157.3012 1160.5454 1163.5956 1166.4750 1178.3483 1191.3887 1217.3954 1220.0947 1226.8519 1232.2686 1253.4412 1254.5372 1271.9932 1285.7527 1288.2064 1291.2359 1296.2531 1299.2019 1309.7118 1316.1641 1322.9750 1324.7231 1332.4058 1338.3481 1341.2202 1349.4240 1352.2260 1359.7300 1364.8838 1374.9876 1395.4860 1397.1659 1398.3713 1411.9525 1432.4467 1455.5288 1461.8528 1463.8082 1468.9613 1470.9826 1472.5149 1473.1043 1478.4279 1479.0133 1480.3070 1485.4885 1486.0090 1487.1988 1487.4974 1489.9104 1496.1464 1510.1014 1514.6528 1643.9314 2954.3372 2961.6664 2979.9436 2981.5439 2984.1620 2987.1756 3002.4233 3003.4621 3004.3654 3006.9952 3014.8497 3018.8446 3023.6879 3026.7255 3036.7060 3044.7590 3047.3137 3048.5994 3056.8092 3073.4740 3076.4230 3076.6646 3077.3503 3079.1234 3079.7901 3080.6065 3081.2877 3084.7782 3090.0341 3093.2672 3099.3238 3102.3214 3108.5696 3113.6440 3154.9255 3173.5436 3.5957 3.7805 3.9924 2.5780 2.6746 1.7561 2.4181 3.7750 1.9709 3.6679 4.2334 1.3914 1.9463 2.6153 3.5268 1.6799 1.2171 1.4002 1.1172 1.1437 2.4935 2.8946 3.8611 3.7188 2.8264 3.7888 2.2875 2.3260 2.6947 3.3419 3.2275 2.3845 2.3596 2.5254 3.5085 2.8590 3.4230 2.8268 2.7965 3.0646 4.1564 2.1909 2.9994 1.4049 1.4266 2.2805 2.2035 2.5760 2.4250 1.3559 2.3229 2.0861 1.5317 2.7892 2.4974 1.5686 1.6871 2.3712 1.2830 2.7072 1.5454 3.2632 3.7029 2.5163 1.7927 1.9130 1.7232 2.4389 2.4775 3.1234 1.6584 2.3673 1.6441 1.5907 2.1117 1.8242 2.0816 2.4443 1.3840 2.0405 1.3903 1.6299 1.5462 1.9574 1.2896 1.4147 1.1605 1.3347 1.2318 1.4281 1.6929 1.1678 1.1192 1.4264 1.4121 1.2261 1.2883 1.3350 1.3614 1.3231 1.4324 1.4469 1.5269 1.4587 1.4471 1.2954 1.4161 1.4513 1.2082 1.2012 1.2090 1.1873 1.1543 1.0766 1.0470 1.0784 1.0479 1.0684 1.0716 1.0482 1.0417 1.0416 1.0694 1.0703 1.0661 1.0704 1.0611 1.0610 1.0526 1.0584 1.0793 9.4441 1.0604 1.0596 1.0365 1.0365 1.0593 1.0594 1.0369 1.0978 1.0376 1.0989 1.0839 1.0861 1.0633 1.0625 1.0621 1.0631 1.1043 1.0355 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