Gaussian 09 GINC-KIMIK2120 CBGUSER 000154059 EM64L-G09RevD.01 1-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 336.25829999999974 0 1 AuxInfo=1/0/N:27,25,26,24,23,20,21,22,19,7,8,16,10,11,14,9,17,5,18,15,6,13,12,3,4,2,1/E:(2,3)(7,8)(10,11)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,17.3,19.3,20.3,23.3,26.1/rA:53OO1NNCCCCCCCC3CCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s5;s3s6;s3s7;s3s8;s1s2s4;s4;s4;s13;s14;s15s16;s13;s15;s17;s18;s18;s19;s20s23;s21;s22;s25s26;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s14;s14;s16;s16;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21359.inp" -scrdir="/scratch/" chk=000154059.chk nprocshared=8 mem=21GB #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 000154059 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 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 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 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 13 13 13 14 14 14 15 15 16 16 16 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 25 26 26 27 6 12 12 9 10 11 12 13 14 6 7 8 28 9 29 10 30 31 11 32 33 34 35 36 37 38 39 15 18 40 16 41 42 17 19 17 43 44 20 21 22 23 45 24 46 25 47 26 48 24 49 50 27 51 27 52 53 1.4317 1.3702 1.2298 1.4812 1.479 1.4798 1.4079 1.4912 1.4656 1.5395 1.5387 1.5353 1.0949 1.5393 1.0983 1.5371 1.0926 1.0965 1.5378 1.0965 1.0963 1.0974 1.0968 1.0972 1.0972 1.0972 1.0972 1.5226 1.5279 1.0999 1.5216 1.0978 1.0959 1.4044 1.4039 1.5006 1.096 1.0963 1.4005 1.3901 1.39 1.3951 1.0861 1.3939 1.0869 1.3949 1.0856 1.395 1.0855 1.3924 1.0862 1.086 1.3948 1.0861 1.395 1.0861 1.0859 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 9 9 10 12 12 13 6 6 6 7 7 8 1 1 1 5 5 9 5 5 5 10 10 30 5 5 5 11 11 32 3 3 3 6 6 34 3 3 3 7 7 36 3 3 3 8 8 38 1 1 2 4 4 4 15 15 18 4 4 4 16 16 41 13 13 17 14 14 14 17 17 43 15 15 16 13 13 21 15 15 23 17 17 24 18 18 25 18 18 26 19 19 24 20 20 23 21 21 27 22 22 27 25 25 26 1 3 3 3 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 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 12 10 11 11 13 14 14 7 8 28 8 28 28 5 9 29 9 29 29 10 30 31 30 31 31 11 32 33 32 33 33 6 34 35 34 35 35 7 36 37 36 37 37 8 38 39 38 39 39 2 4 4 15 18 40 18 40 40 16 41 42 41 42 42 17 19 19 17 43 44 43 44 44 16 20 20 21 22 22 23 45 45 24 46 46 25 47 47 26 48 48 24 49 49 23 50 50 27 51 51 27 52 52 26 53 53 116.2121 108.5752 109.0233 108.8184 122.198 117.7681 119.1347 108.6867 107.3681 111.2981 107.4984 110.1048 111.7401 109.6031 110.3784 108.2741 109.3704 108.7811 110.4046 109.3634 110.4409 109.9851 110.0977 109.8433 107.0855 109.2298 110.0955 110.2287 109.9905 109.9803 107.2982 111.6295 108.6076 108.0455 109.6363 112.7435 105.9466 111.8276 109.7714 109.7161 109.9094 109.9508 105.4706 111.961 109.6921 109.6806 109.8719 109.9389 105.4935 123.03 112.7218 124.2477 114.2767 111.9459 103.992 111.0872 107.3061 107.6647 113.6921 106.3764 109.467 110.3459 109.7788 106.9188 120.7419 120.1944 119.0431 109.9433 109.0249 110.6053 110.7288 108.7377 107.7786 119.2179 120.0364 120.7362 119.6416 119.6629 120.6955 120.6037 120.8426 118.5506 120.2851 120.4264 119.287 119.6544 121.4308 118.902 119.6474 122.2157 118.1322 120.027 119.9603 120.0125 119.9871 120.0016 120.0111 120.0025 120.0049 119.9916 120.0033 120.0178 119.9788 119.9969 120.0048 119.9983 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 6 6 10 10 10 11 11 11 9 9 9 11 11 11 9 9 9 10 10 10 13 13 14 14 12 12 12 14 14 14 12 12 12 13 13 13 7 7 7 8 8 8 28 28 28 6 6 6 8 8 8 28 28 28 6 6 6 7 7 7 28 28 28 1 1 1 5 5 5 29 29 29 5 5 5 30 30 30 31 31 31 5 5 5 32 32 32 33 33 33 4 4 18 18 40 40 4 4 15 15 40 40 4 4 4 41 41 41 42 42 42 13 13 19 19 13 13 17 17 14 14 43 43 44 44 15 15 16 16 13 13 22 22 13 13 21 21 15 15 45 45 17 17 46 46 18 18 47 47 18 18 48 48 19 19 49 49 21 21 51 51 22 22 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 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 26 6 6 6 12 12 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 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 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 18 18 18 18 18 18 16 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 19 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 24 24 24 24 27 27 27 27 27 27 27 27 5 9 29 2 4 6 34 35 6 34 35 7 36 37 7 36 37 8 38 39 8 38 39 1 2 1 2 15 18 40 15 18 40 16 41 42 16 41 42 1 9 29 1 9 29 1 9 29 10 30 31 10 30 31 10 30 31 11 32 33 11 32 33 11 32 33 3 34 35 3 34 35 3 34 35 3 36 37 3 36 37 3 36 37 3 38 39 3 38 39 3 38 39 17 19 17 19 17 19 21 22 21 22 21 22 17 43 44 17 43 44 17 43 44 16 20 16 20 23 45 23 45 15 20 15 20 15 20 24 46 24 46 25 47 25 47 26 48 26 48 24 49 24 49 23 50 23 50 27 51 27 51 27 52 27 52 20 50 20 50 26 53 26 53 25 53 25 53 -179.2053 60.2718 -60.6817 0.0095 179.7579 -61.6005 177.4057 62.9125 56.8123 -64.1815 -178.6746 58.8645 -63.3971 -178.8599 -59.6779 178.0605 62.5977 -60.3183 177.4329 62.0077 57.942 -64.3068 -179.732 -10.7082 169.0366 -179.7528 -0.008 -164.7309 67.8777 -48.0705 4.1694 -123.2221 120.8297 -156.1995 82.1529 -33.0349 34.4099 -87.2377 157.5745 -65.7115 55.422 176.0796 178.2891 -60.5774 60.0803 55.7094 176.843 -62.4994 -58.0927 63.2183 -178.8008 57.8226 179.1336 -62.8855 179.7586 -58.9304 59.0505 57.3011 178.1754 -63.644 -59.4807 61.3936 179.5742 179.6066 -59.5191 58.6615 124.2691 -115.3379 2.4286 3.6069 123.9998 -118.2336 -116.0563 4.3366 122.1032 1.0786 123.2612 -121.0627 -120.44 1.7426 117.4187 121.873 -115.9444 -0.2682 2.0237 124.1697 -120.1548 -118.9146 3.2314 118.9069 123.12 -114.7339 0.9415 -23.5664 158.1012 104.2645 -74.0679 -138.297 43.3706 -149.9814 30.0011 80.9351 -99.0824 -36.2848 143.6977 -53.9566 -175.5169 66.1433 65.4564 -56.1039 -174.4437 -176.9505 61.4891 -56.8506 2.0939 -176.7953 -179.5548 1.5561 177.6075 -3.0459 -0.753 178.5935 36.1457 -144.9732 156.6827 -24.4362 -85.0804 93.8007 -1.3562 179.0883 179.7718 0.2163 179.9893 1.3029 0.007 -178.6794 -179.9793 0.8195 0.003 -179.1982 -0.2661 179.9096 -179.6274 0.5483 0.3261 -179.5434 179.8867 0.0172 -0.009 -179.6586 178.7107 -0.9388 -0.0109 -179.9128 179.2227 -0.6792 0.4845 -179.646 -179.6913 0.1782 0.0011 -179.9052 179.6507 -0.2556 0.0089 179.9151 179.9108 -0.1829 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 318 318 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 53 53 53 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= 117048 LenC2= 20011 LenP2D= 62090. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 5.43D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 Using GEDIIS/GDIIS optimizer. local minimum Step number 71 out of a maximum of 318 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00065 0.00151 0.00341 0.00595 0.00654 0.00676 0.00742 0.00954 0.01213 0.01425 0.01612 0.01667 0.01960 0.02038 0.02071 0.02110 0.02122 0.02143 0.02154 0.02160 0.02169 0.02176 0.02176 0.02194 0.02212 0.02234 0.02237 0.02277 0.02372 0.02569 0.02787 0.03520 0.03555 0.03731 0.04051 0.04446 0.04511 0.04671 0.04890 0.04952 0.05152 0.05263 0.05433 0.05546 0.05622 0.05751 0.05776 0.06123 0.06425 0.06747 0.06860 0.07030 0.07550 0.07611 0.07757 0.08079 0.08304 0.08577 0.08728 0.08824 0.09083 0.09228 0.09324 0.09437 0.09612 0.09995 0.11137 0.11515 0.13164 0.14403 0.14927 0.15574 0.15874 0.15971 0.15995 0.15998 0.16002 0.16007 0.16026 0.16446 0.17877 0.18216 0.18717 0.21002 0.21818 0.21935 0.22011 0.22114 0.22350 0.22714 0.23602 0.24528 0.24681 0.25017 0.25327 0.25484 0.26900 0.27455 0.27769 0.28050 0.28254 0.28404 0.29193 0.30258 0.30790 0.32093 0.32923 0.32977 0.33323 0.33789 0.33812 0.33892 0.33944 0.33962 0.33993 0.33998 0.34036 0.34062 0.34071 0.34083 0.34101 0.34157 0.34189 0.34233 0.34345 0.34417 0.34767 0.35144 0.35226 0.35262 0.35268 0.35271 0.35283 0.35289 0.35347 0.35580 0.36962 0.40616 0.40860 0.41792 0.42378 0.43383 0.44172 0.45637 0.45869 0.46135 0.46297 0.46667 0.46765 0.47594 0.49897 0.52073 0.66130 RFO step: Lambda=-4.67650821D-09. 1 2 0.00090578 0.00000042 0.00000025 0.00000001 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 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 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 2.82441 2.66497 2.38773 2.81669 2.82832 2.82555 2.60668 2.81494 2.81373 2.91520 2.93569 2.94024 2.08700 2.96359 2.08862 2.97054 2.08585 2.09104 2.97781 2.09019 2.09223 2.08502 2.08811 2.08802 2.08826 2.08784 2.08837 2.88379 2.92894 2.08646 2.92324 2.09070 2.08925 2.68422 2.66660 2.86642 2.08663 2.09372 2.66822 2.67973 2.67799 2.67355 2.07293 2.67441 2.07246 2.67058 2.07014 2.66983 2.06942 2.67173 2.07024 2.07069 2.67108 2.07129 2.67173 2.07122 2.07065 2.00522 1.90900 1.90691 1.90857 2.14622 2.03561 2.09737 1.92394 1.87173 1.90942 1.90486 1.92605 1.92714 1.86393 1.94980 1.87329 1.89310 1.94383 1.93902 1.88844 1.91854 1.90250 1.93712 1.93961 1.87755 1.88619 1.90466 1.92404 1.94067 1.93801 1.87037 1.94596 1.90209 1.89376 1.92978 1.91093 1.87978 1.94347 1.87858 1.88220 1.93589 1.94338 1.87741 1.94254 1.88028 1.88444 1.93896 1.93866 1.87621 2.15640 1.95266 2.17411 1.89949 1.95741 1.85371 1.97318 1.90616 1.86937 1.93803 1.89412 1.90685 1.92368 1.93079 1.86867 2.04904 2.13729 2.09685 1.93040 1.89756 1.90342 1.94609 1.91395 1.87103 2.03245 2.08572 2.16486 2.10328 2.10712 2.07127 2.09771 2.08969 2.09578 2.10085 2.08822 2.09411 2.10579 2.08966 2.08767 2.10737 2.08458 2.09122 2.09091 2.09560 2.09665 2.09423 2.09409 2.09483 2.09987 2.08888 2.09443 2.09886 2.08944 2.09489 2.08320 2.10001 2.09997 -2.86834 1.34755 -0.78204 -0.00473 -3.14077 -1.04222 3.10595 1.06364 1.04640 -1.08862 -3.13092 1.06687 -1.05844 -3.07931 -1.02073 3.13715 1.11628 -1.00892 -3.13858 1.12311 1.07996 -1.04970 -3.07119 -0.07673 3.07049 -3.12258 0.02464 -2.30850 1.77829 -0.25826 0.73409 -1.46231 2.78432 3.10908 0.99209 -1.03978 0.06039 -2.05660 2.19472 -1.08468 1.01928 -3.12479 3.12673 -1.05250 1.08661 1.03629 3.14025 -1.00382 -0.99228 1.12563 -3.10363 1.05912 -3.10615 -1.05223 -3.10335 -0.98544 1.06849 1.08257 -3.08804 -1.03835 -1.00149 1.11107 -3.12242 -3.12155 -1.00898 1.04071 2.04980 -2.11438 -0.04598 -0.00001 2.11899 -2.09580 -2.14205 -0.02304 2.04536 -0.04517 2.04651 -2.14652 -2.15156 -0.05987 2.03028 2.04298 -2.14852 -0.05837 -0.05563 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0.00000 0.00000 -0.00006 0.00006 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00054 0.00054 0.00055 -0.00002 -0.00005 0.00006 0.00009 0.00007 0.00005 0.00007 0.00006 0.00005 0.00007 0.00006 0.00005 0.00007 0.00007 0.00008 0.00010 0.00011 0.00008 0.00010 0.00011 0.00005 0.00002 0.00009 0.00006 0.00021 0.00029 0.00020 0.00017 0.00025 0.00016 -0.00024 -0.00027 -0.00025 -0.00020 -0.00024 -0.00021 0.00009 0.00006 0.00008 0.00008 0.00005 0.00007 0.00008 0.00005 0.00007 0.00005 0.00003 0.00005 0.00004 0.00002 0.00005 0.00005 0.00003 0.00005 0.00008 0.00010 0.00008 0.00007 0.00009 0.00007 0.00007 0.00009 0.00008 -0.00008 -0.00013 -0.00012 -0.00009 -0.00013 -0.00012 -0.00011 -0.00015 -0.00014 -0.00009 -0.00012 -0.00010 -0.00008 -0.00012 -0.00010 -0.00010 -0.00013 -0.00011 -0.00012 -0.00016 -0.00015 -0.00016 -0.00020 -0.00019 -0.00014 -0.00017 -0.00016 -0.00007 -0.00009 -0.00012 -0.00015 -0.00012 -0.00014 0.00104 0.00106 0.00110 0.00112 0.00113 0.00116 0.00013 0.00017 0.00019 0.00015 0.00019 0.00021 0.00011 0.00015 0.00017 0.00001 0.00001 0.00003 0.00003 -0.00001 -0.00003 -0.00003 -0.00006 -0.00006 -0.00006 -0.00011 -0.00011 -0.00012 -0.00012 -0.00001 0.00000 -0.00001 0.00000 0.00009 0.00004 0.00007 0.00001 -0.00012 -0.00017 -0.00010 -0.00016 0.00001 0.00001 0.00003 0.00004 -0.00002 -0.00002 -0.00002 -0.00003 0.00001 0.00001 0.00006 0.00006 0.00006 0.00002 0.00011 0.00008 0.00002 0.00002 0.00001 0.00002 -0.00005 -0.00004 -0.00005 -0.00004 0.00002 0.00000 0.00005 0.00004 2.82442 2.66494 2.38773 2.81669 2.82833 2.82556 2.60669 2.81488 2.81374 2.91519 2.93570 2.94022 2.08700 2.96359 2.08862 2.97057 2.08585 2.09104 2.97779 2.09019 2.09224 2.08503 2.08811 2.08802 2.08826 2.08784 2.08837 2.88383 2.92891 2.08645 2.92325 2.09070 2.08925 2.68422 2.66660 2.86643 2.08663 2.09372 2.66822 2.67974 2.67798 2.67355 2.07294 2.67441 2.07246 2.67057 2.07014 2.66985 2.06943 2.67173 2.07024 2.07069 2.67109 2.07129 2.67172 2.07122 2.07065 2.00522 1.90900 1.90691 1.90856 2.14624 2.03562 2.09734 1.92395 1.87171 1.90942 1.90487 1.92604 1.92715 1.86395 1.94977 1.87329 1.89310 1.94383 1.93903 1.88842 1.91855 1.90249 1.93711 1.93962 1.87757 1.88620 1.90469 1.92402 1.94067 1.93801 1.87035 1.94596 1.90206 1.89379 1.92977 1.91092 1.87979 1.94347 1.87855 1.88221 1.93589 1.94339 1.87742 1.94253 1.88026 1.88445 1.93897 1.93868 1.87620 2.15640 1.95267 2.17409 1.89948 1.95741 1.85377 1.97312 1.90613 1.86943 1.93807 1.89411 1.90686 1.92370 1.93076 1.86865 2.04903 2.13730 2.09685 1.93042 1.89751 1.90346 1.94607 1.91397 1.87102 2.03244 2.08572 2.16487 2.10322 2.10717 2.07127 2.09771 2.08971 2.09576 2.10085 2.08821 2.09411 2.10579 2.08965 2.08767 2.10737 2.08456 2.09124 2.09091 2.09559 2.09665 2.09422 2.09409 2.09484 2.09987 2.08888 2.09443 2.09886 2.08944 2.09489 2.08320 2.10001 2.09997 -2.86781 1.34809 -0.78149 -0.00475 -3.14082 -1.04217 3.10603 1.06371 1.04644 -1.08854 -3.13086 1.06692 -1.05837 -3.07924 -1.02067 3.13722 1.11635 -1.00884 -3.13849 1.12322 1.08004 -1.04960 -3.07108 -0.07668 3.07051 -3.12248 0.02470 -2.30829 1.77858 -0.25806 0.73426 -1.46206 2.78448 3.10884 0.99182 -1.04003 0.06019 -2.05683 2.19450 -1.08459 1.01934 -3.12472 3.12680 -1.05245 1.08668 1.03637 3.14030 -1.00375 -0.99224 1.12565 -3.10358 1.05916 -3.10613 -1.05218 -3.10330 -0.98541 1.06854 1.08265 -3.08795 -1.03827 -1.00143 1.11116 -3.12235 -3.12148 -1.00889 1.04079 2.04972 -2.11451 -0.04610 -0.00011 2.11885 -2.09592 -2.14215 -0.02319 2.04522 -0.04526 2.04639 -2.14663 -2.15164 -0.05998 2.03018 2.04288 -2.14865 -0.05849 -0.05576 2.03950 -2.15613 -2.14582 -0.05057 2.03699 2.05649 -2.13144 -0.04388 -0.78471 2.35571 1.40245 -1.74031 -2.80140 0.33902 2.75516 -0.44637 0.59960 -2.60193 -1.50081 1.58085 -0.83565 -2.97790 1.27059 1.26392 -0.87833 -2.91302 -2.95603 1.18491 -0.84978 0.02337 -3.13657 -3.11709 0.00616 3.12927 -0.01683 -0.01353 3.12356 0.81239 -2.30994 2.92609 -0.19623 -1.28758 1.87328 0.00629 -3.13329 3.12807 -0.01152 3.08615 -0.06747 0.00328 3.13284 -3.08744 0.06068 -0.00470 -3.13978 0.00840 -3.14109 -3.12867 0.00503 -0.01141 3.13954 3.12817 -0.00407 -0.00126 3.13668 -3.13083 0.00711 0.00411 -3.13801 3.13916 -0.00296 0.00404 3.13627 -3.12965 0.00258 0.00058 3.13902 -3.13735 0.00109 -0.00199 -3.14043 3.14013 0.00170 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000002 0.005207 0.000906 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.090629e-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 1 1 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 13 13 13 14 14 14 15 15 16 16 16 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 25 26 26 27 6 12 12 9 10 11 12 13 14 6 7 8 28 9 29 10 30 31 11 32 33 34 35 36 37 38 39 15 18 40 16 41 42 17 19 17 43 44 20 21 22 23 45 24 46 25 47 26 48 24 49 50 27 51 27 52 53 1.4946 1.4102 1.2635 1.4905 1.4967 1.4952 1.3794 1.4896 1.489 1.5427 1.5535 1.5559 1.1044 1.5683 1.1052 1.5719 1.1038 1.1065 1.5758 1.1061 1.1072 1.1033 1.105 1.1049 1.1051 1.1048 1.1051 1.526 1.5499 1.1041 1.5469 1.1064 1.1056 1.4204 1.4111 1.5168 1.1042 1.108 1.412 1.418 1.4171 1.4148 1.0969 1.4152 1.0967 1.4132 1.0955 1.4128 1.0951 1.4138 1.0955 1.0958 1.4135 1.0961 1.4138 1.096 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 9 9 10 12 12 13 6 6 6 7 7 8 1 1 1 5 5 9 5 5 5 10 10 30 5 5 5 11 11 32 3 3 3 6 6 34 3 3 3 7 7 36 3 3 3 8 8 38 1 1 2 4 4 4 15 15 18 4 4 4 16 16 41 13 13 17 14 14 14 17 17 43 15 15 16 13 13 21 15 15 23 17 17 24 18 18 25 18 18 26 19 19 24 20 20 23 21 21 27 22 22 27 25 25 26 1 3 3 3 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 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 12 10 11 11 13 14 14 7 8 28 8 28 28 5 9 29 9 29 29 10 30 31 30 31 31 11 32 33 32 33 33 6 34 35 34 35 35 7 36 37 36 37 37 8 38 39 38 39 39 2 4 4 15 18 40 18 40 40 16 41 42 41 42 42 17 19 19 17 43 44 43 44 44 16 20 20 21 22 22 23 45 45 24 46 46 25 47 47 26 48 48 24 49 49 23 50 50 27 51 51 27 52 52 26 53 53 114.8909 109.3777 109.2578 109.3533 122.9695 116.632 120.1706 110.2338 107.242 109.4019 109.1404 110.3543 110.4172 106.7953 111.7153 107.3316 108.4668 111.373 111.0975 108.1995 109.9241 109.005 110.989 111.1315 107.5756 108.0709 109.1291 110.2392 111.1924 111.0398 107.1641 111.4951 108.9818 108.5046 110.5681 109.4882 107.7034 111.3528 107.6345 107.8422 110.9184 111.3475 107.5674 111.2993 107.7324 107.9706 111.0943 111.077 107.4987 123.5524 111.8793 124.5674 108.8329 112.1514 106.2098 113.0546 109.2152 107.1072 111.041 108.5253 109.2542 110.2189 110.6263 107.067 117.4012 122.4579 120.1408 110.6036 108.7221 109.0582 111.5027 109.6615 107.2021 116.4506 119.5028 124.0375 120.5093 120.7288 118.6749 120.1899 119.7305 120.0791 120.37 119.6461 119.9838 120.6531 119.7285 119.6148 120.7434 119.4375 119.818 119.8003 120.0689 120.1293 119.9903 119.9823 120.0252 120.3137 119.6838 120.0021 120.2557 119.7161 120.0282 119.3587 120.3216 120.3195 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 6 6 10 10 10 11 11 11 9 9 9 11 11 11 9 9 9 10 10 10 13 13 14 14 12 12 12 14 14 14 12 12 12 13 13 13 7 7 7 8 8 8 28 28 28 6 6 6 8 8 8 28 28 28 6 6 6 7 7 7 28 28 28 1 1 1 5 5 5 29 29 29 5 5 5 30 30 30 31 31 31 5 5 5 32 32 32 33 33 33 4 4 18 18 40 40 4 4 15 15 40 40 4 4 4 41 41 41 42 42 42 13 13 19 19 13 13 17 17 14 14 43 43 44 44 15 15 16 16 13 13 22 22 13 13 21 21 15 15 45 45 17 17 46 46 18 18 47 47 18 18 48 48 19 19 49 49 21 21 51 51 22 22 52 1 1 1 1 1 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 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 6 6 6 12 12 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 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 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 18 18 18 18 18 18 16 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 19 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 24 24 24 24 27 27 27 27 27 27 27 5 9 29 2 4 6 34 35 6 34 35 7 36 37 7 36 37 8 38 39 8 38 39 1 2 1 2 15 18 40 15 18 40 16 41 42 16 41 42 1 9 29 1 9 29 1 9 29 10 30 31 10 30 31 10 30 31 11 32 33 11 32 33 11 32 33 3 34 35 3 34 35 3 34 35 3 36 37 3 36 37 3 36 37 3 38 39 3 38 39 3 38 39 17 19 17 19 17 19 21 22 21 22 21 22 17 43 44 17 43 44 17 43 44 16 20 16 20 23 45 23 45 15 20 15 20 15 20 24 46 24 46 25 47 25 47 26 48 26 48 24 49 24 49 23 50 23 50 27 51 27 51 27 52 27 52 20 50 20 50 26 53 26 53 25 53 25 -164.3438 77.209 -44.8076 -0.2713 -179.9529 -59.7151 177.9576 60.9422 59.9542 -62.3731 -179.3885 61.1272 -60.6441 -176.4314 -58.4833 179.7454 63.9581 -57.8071 -179.8276 64.3497 61.8773 -60.1432 -175.966 -4.3962 175.926 -178.9104 1.4118 -132.2671 101.8887 -14.7973 42.0601 -83.7841 159.5299 178.1372 56.8427 -59.5751 3.4602 -117.8343 125.748 -62.1475 58.4003 -179.0375 179.1482 -60.3039 62.2583 59.3752 179.9231 -57.5147 -56.8537 64.4937 -177.8252 60.6831 -177.9695 -60.2884 -177.8088 -56.4613 61.2198 62.0269 -176.9319 -59.4933 -57.3814 63.6598 -178.9016 -178.8515 -57.8103 59.6284 117.445 -121.1451 -2.6344 -0.0009 121.409 -120.0802 -122.7302 -1.3203 117.1904 -2.5883 117.2566 -122.9867 -123.2751 -3.4302 116.3265 117.0539 -123.1011 -3.3445 -3.1875 116.8637 -123.5286 -122.9372 -2.886 116.7216 117.8362 -122.1127 -2.505 -44.9567 134.9776 80.3618 -99.7038 -160.5017 19.4326 157.7998 -25.6358 34.292 -149.1436 -86.0548 90.5096 -47.8868 -170.6306 72.7888 72.4085 -50.3353 -166.9159 -169.3744 67.8818 -48.6988 1.3383 -179.7128 -178.5977 0.3513 179.2942 -0.9627 -0.7732 178.9699 46.5496 -132.3465 167.6591 -11.2371 -73.766 107.3379 0.361 -179.5244 179.2254 -0.6599 176.8184 -3.8681 0.1843 179.4978 -176.8902 3.4865 -0.2639 -179.8871 0.4807 -179.9718 -179.2616 0.2859 -0.6528 179.8836 179.2322 -0.2314 -0.0728 179.718 -179.387 0.4037 0.2321 -179.7962 179.854 -0.1743 0.2305 179.6939 -179.3167 0.1466 0.0362 179.8545 -179.7539 0.0645 -0.115 -179.9334 179.9134 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 336.25829999999974 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 1 -1.9666 2.1382 1.6162 3.3243 -150.7113 -160.7893 -152.2640 9.2804 9.3539 2.0609 3.8769 -6.2011 2.3242 9.2804 9.3539 2.0609 -99.3545 46.3611 -2.5523 -10.2762 -5.0754 45.9085 -31.4792 10.2060 4.8992 -38.9301 -9380.3979 -2681.8899 -1147.6489 45.8653 203.3035 75.0589 -28.8776 -16.8469 -14.8632 -2083.9738 -1899.2388 -607.0791 58.8268 2.7504 -3.2760 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 336.25829999999974 AuxInfo=1/0/N:27,25,26,24,23,20,21,22,19,7,8,16,10,11,14,9,17,5,18,15,6,13,12,3,4,2,1/E:(2,3)(7,8)(10,11)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,17.3,19.3,20.3,23.3,26.1/rA:53OO1NNCCCCCCCC3CCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s5;s3s6;s3s7;s3s8;s1s2s4;s4;s4;s13;s14;s15s16;s13;s15;s17;s18;s18;s19;s20s23;s21;s22;s25s26;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s14;s14;s16;s16;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3005320 0.1224999 0.1077187 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 308 308 308 308 309 MxSgAt= 53 MxSgA2= 53. 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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= 117048 LenC2= 19760 LenP2D= 60777. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 5.78D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 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= 312 312 313 313 313 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1149.98591000399 -1150.01128667970 -0.025376675712 -1150.29808078286 -0.286794103160 -1150.26940444712 0.028676335749 -1150.44172335251 -0.172318905395 -1150.45346418724 -0.011740834726 -1150.45464084255 -0.001176655312 -1150.45491490334 -0.000274060795 -1150.45492441698 -0.000009513632 -1150.45467927569 0.000245141288 -1150.45467935161 -0.000000075922 -1150.45467980900 -0.000000457394 -1150.45468037547 -0.000000566463 -1150.45468049943 -0.000000123969 -1150.45468050430 -0.000000004862 -1150.45468050465 -0.000000000349 -1150.45468050474 -0.000000000093 -1150.45468050470 0.000000000040 -1150.45468050 18 1.146102904063e+03 -7.797109538153e+03 2.941299677728e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1369365194. IVT= 334216 IEndB= 334216 NGot= 2818572288 MDV= 1466056067 LenX= 1466056067 LenY= 1465951942 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= 52003 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.73708481e-01 8.41220855e-01 6.35852587e-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 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.025594826 0.027008045 0.012788126 0.013399619 -0.042969145 -0.015889627 0.004636924 -0.001184132 -0.006747523 0.007717748 0.009992662 -0.004408849 -0.001967000 0.004953745 -0.009769582 0.016542989 -0.006406056 0.008658662 -0.007605166 0.008340017 0.007077696 -0.001300176 -0.002827443 0.013697357 0.016173424 -0.007631168 -0.008614329 0.003315030 0.007233944 -0.009668666 0.011123433 -0.003130496 -0.005605844 -0.040196876 0.023985025 0.004398240 0.013584936 -0.007258436 0.008867762 0.005918631 -0.012500623 0.000856101 0.005052256 -0.004211052 -0.001837689 0.002317993 0.003404854 0.003945014 -0.002804356 -0.001965474 -0.007627605 -0.008780869 -0.022034356 0.005547813 0.005333480 0.001438326 0.004703416 -0.003266841 -0.002807542 -0.001599872 0.001362554 0.007602889 0.007668328 0.000736256 0.001972553 -0.014415543 -0.001619814 0.007474138 0.008801007 -0.013795303 -0.000475748 -0.002760266 0.000100241 0.008858827 0.006853539 0.002383401 0.001217937 -0.009571631 0.005189843 0.012206183 -0.005512376 -0.003121074 -0.001569894 0.004931738 -0.000016692 -0.006685104 0.002991930 -0.007136835 0.001854515 0.001147721 0.001851759 0.004342972 0.005572026 0.000093110 0.005029901 0.004822890 0.000465452 -0.004576796 0.006308091 0.001604614 -0.003524368 -0.001405443 -0.004798535 0.002822957 -0.000570784 -0.003115863 -0.003641510 -0.005415684 0.007481719 -0.000121323 -0.001602384 0.002779465 0.004670312 -0.004756808 -0.000679355 -0.006303899 -0.004003129 0.000374181 0.005950841 0.007304309 -0.007350450 -0.008684857 0.001404759 0.005886109 -0.001834994 -0.001483033 -0.002535138 -0.003715449 -0.002660831 0.003647702 0.002090234 -0.007598537 0.005043188 0.002714763 0.003707837 -0.001838766 -0.004284378 -0.004988111 -0.001942417 -0.002467495 0.006454842 -0.000506781 -0.008005985 0.000373172 -0.002602671 0.003451365 0.004695270 -0.006814311 0.000367655 0.000088438 0.000666642 0.005451680 0.003871881 0.001910739 0.000456157 -0.006574437 0.002696675 0.005925229 -0.002449384 0.042969145 0.008572435 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1150.47858400505 -1150.47860269756 -0.000018692512 -1150.47860255979 0.000000137775 -1150.47860278439 -0.000000224597 -1150.47860279928 -0.000000014893 -1150.47860280125 -0.000000001971 -1150.47860280134 -0.000000000090 -1150.47860280144 -0.000000000100 -1150.47860280 8 1.144619740899e+03 -7.665194284321e+03 2.876211402304e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1369365194. IVT= 334216 IEndB= 334216 NGot= 2818572288 MDV= 1466056067 LenX= 1466056067 LenY= 1465951942 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= 52003 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.789926 -18.734139 -14.032873 -13.983090 -10.031362 -9.953237 -9.949081 -9.936362 -9.918808 -9.918284 -9.917790 -9.913159 -9.911499 -9.911272 -9.911244 -9.910923 -9.910324 -9.909979 -9.909739 -9.907686 -9.907625 -9.906821 -9.905263 -9.904650 -9.904532 -9.893678 -9.886228 -0.996018 -0.914655 -0.867270 -0.845624 -0.787786 -0.776929 -0.726687 -0.718801 -0.715195 -0.679339 -0.677012 -0.673472 -0.672044 -0.662243 -0.622210 -0.595410 -0.565027 -0.557327 -0.552861 -0.550345 -0.544739 -0.535797 -0.523242 -0.490433 -0.480063 -0.469603 -0.464134 -0.453754 -0.443428 -0.437636 -0.430009 -0.415541 -0.413322 -0.411696 -0.407276 -0.398776 -0.389389 -0.389135 -0.377913 -0.375861 -0.371869 -0.366136 -0.356620 -0.354201 -0.351536 -0.349694 -0.344314 -0.339189 -0.332945 -0.327750 -0.326872 -0.322265 -0.315828 -0.310877 -0.306572 -0.304703 -0.301268 -0.297195 -0.295638 -0.287321 -0.266851 -0.261232 -0.243654 -0.231128 -0.228580 -0.224858 -0.221226 -0.214164 -0.203160 -0.157805 -0.047111 -0.043106 -0.039595 -0.035385 0.000775 0.051157 0.060059 0.077039 0.080912 0.084936 0.090206 0.094523 0.099446 0.106460 0.107262 0.112080 0.114410 0.119040 0.119973 0.124638 0.126104 0.128716 0.133978 0.138250 0.140645 0.142645 0.147294 0.150225 0.152025 0.156156 0.157275 0.167427 0.171101 0.173872 0.176793 0.178705 0.183726 0.184695 0.191881 0.192167 0.196953 0.202930 0.208481 0.215023 0.217111 0.222818 0.227425 0.231237 0.232842 0.237380 0.245063 0.248524 0.258687 0.264853 0.269316 0.272905 0.275387 0.279706 0.286080 0.290923 0.293116 0.296280 0.297498 0.305213 0.308979 0.313534 0.314391 0.324595 0.327503 0.332130 0.335917 0.340201 0.343249 0.352315 0.356970 0.357778 0.359155 0.362551 0.364873 0.370249 0.373870 0.376985 0.378539 0.386335 0.391207 0.392969 0.395572 0.404376 0.408524 0.410940 0.416330 0.418236 0.425038 0.427042 0.431123 0.436423 0.444059 0.448400 0.454891 0.467706 0.470058 0.472120 0.476222 0.481923 0.486026 0.490406 0.496046 0.508306 0.510468 0.527563 0.532790 0.539242 0.543646 0.552272 0.559431 0.564624 0.569916 0.580585 0.587625 0.609225 0.616255 0.624710 0.630491 0.632877 0.648675 0.653972 0.671624 0.680885 0.695874 0.711554 0.723408 0.736259 0.749238 0.755802 0.766728 0.769857 0.791953 0.803877 0.814399 0.840317 0.850564 0.858805 0.885847 0.895202 0.903926 0.911305 0.915815 0.922575 0.929439 0.940764 0.957384 0.964075 0.972670 0.982461 0.988688 0.999737 1.003167 1.011485 1.021633 1.023969 1.038066 1.050304 1.052259 1.074151 1.084366 1.086346 1.089480 1.103260 1.105770 1.126517 1.138409 1.143643 1.156704 1.162153 1.179743 1.197225 1.209865 1.211903 1.221187 1.228853 1.244516 1.264705 1.278871 1.291518 1.303906 1.327586 1.357497 1.398364 1.400011 1.462230 1.464549 1.481985 1.504059 1.524978 1.649404 1.726853 1.741382 1.854897 22.293281 22.389190 22.409822 22.446924 22.524882 22.558310 22.562394 22.573528 22.581976 22.589850 22.610455 22.620817 22.646386 22.658882 22.666412 22.671613 22.684097 22.685999 22.691918 22.700952 22.726434 22.783605 22.795689 31.536405 31.577266 41.562258 41.587658 29.115507 29.117407 22.045958 22.048453 15.957984 15.956713 15.959151 15.958760 15.953584 15.954969 15.952989 15.958336 15.955807 15.956851 15.954508 15.955932 15.955715 15.954655 15.958238 15.955886 15.955405 15.956213 15.957930 15.954188 15.954492 15.957690 15.957562 2.387051 2.702807 1.925600 1.640593 1.551135 1.493599 1.521951 1.546845 1.581286 1.582767 1.573613 1.623146 1.411422 1.614984 1.687591 1.575719 1.558813 1.416335 1.403983 1.456338 1.499145 1.471512 1.638702 1.482550 1.416399 1.038136 1.142393 1.197406 1.183631 1.063037 1.179644 1.332500 1.376693 1.380072 1.494178 1.274780 1.413679 1.471148 1.495880 1.220121 1.283606 1.539962 1.151952 1.283122 1.357800 1.363264 1.234473 1.414540 1.189208 1.304451 1.318269 1.039504 1.214780 1.619996 1.336324 1.408625 1.371970 1.387907 1.510703 1.524945 1.375325 1.465474 2.258706 1.259251 1.164594 1.366023 1.263063 2.195950 1.933200 1.824816 1.370231 1.451068 1.409122 1.448692 2.363907 2.008635 1.376609 1.553541 1.318361 1.443632 1.492755 1.334741 1.323884 1.366141 1.387741 1.201522 1.301520 1.194889 1.405611 1.169719 1.199492 1.410148 1.164680 1.227328 1.329438 1.365032 1.376767 1.414598 1.408892 1.287002 1.378684 1.333141 1.274305 1.800209 1.395032 1.567939 1.659935 1.460595 1.354875 1.539365 1.476478 1.443531 1.543736 1.558255 1.040137 1.412173 1.512237 1.257275 1.172998 1.344932 1.385769 1.572954 1.213308 1.332037 1.500828 1.376591 1.386611 1.254361 1.469734 1.391975 1.673522 1.507288 1.766357 1.424125 1.644517 1.500425 1.435150 1.650470 1.653898 1.679051 1.899741 1.929221 1.843404 1.713268 1.897657 1.935883 1.778916 1.838672 1.824185 1.830767 1.970166 1.978905 1.721126 2.130651 2.114368 2.036538 1.834364 1.831952 1.957576 1.907175 2.057600 2.210828 2.186597 2.133299 2.079970 2.104645 2.062279 2.120120 2.163629 2.229225 2.031342 2.197702 1.934358 2.061557 2.024652 1.886668 2.050437 1.741702 2.559642 2.081821 2.169951 1.959012 1.752489 1.885909 2.057931 1.968227 2.076673 2.003303 2.009821 2.175964 2.609117 2.745455 2.991114 1.962093 2.277066 2.122359 2.067586 2.416256 2.279892 2.116267 2.676418 2.065212 2.219221 2.387510 2.404947 2.248033 2.541635 2.469608 2.447926 2.400594 2.345119 2.447961 2.872450 2.847167 2.920364 2.875202 2.831354 2.896941 2.882891 2.767640 2.901823 2.931639 2.839006 2.952680 3.010278 3.065093 2.982507 2.959094 2.992206 2.952703 2.958213 3.011106 3.014737 2.961231 2.868152 2.834971 2.901473 2.689301 2.734037 2.703009 2.619542 2.690409 2.707556 2.793974 2.752611 2.804709 2.606356 2.706501 2.675530 2.836392 2.862669 3.095814 3.035487 3.001218 2.861660 2.821346 3.207769 2.932051 2.824627 3.003801 2.952600 2.934263 3.661604 2.971835 3.636714 4.894447 4.707447 5.190434 57.409906 57.405998 57.393570 57.415660 57.412066 57.405859 57.407118 57.403325 57.404291 57.406192 57.411290 57.394557 57.397919 57.389615 57.392463 57.390377 57.399640 57.377558 57.398786 57.392209 57.395551 57.381755 57.389898 80.072795 80.070035 105.846638 105.839292 1.144619740899D+03 PT56401.900S Fri Sep 1 08:10:19 2017 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S 1.13222 0.85940 0.93520 0.90637 1.03324 1.19850 1.24365 0.20735 0.35464 0.41635 1.13243 0.85925 0.96611 0.85085 1.25200 1.07114 1.09306 0.38248 0.26602 0.38570 1.15947 0.83067 0.84277 0.74351 0.95417 0.91204 1.13058 0.08709 0.02607 0.29967 1.15913 0.83110 0.80745 0.73560 0.94084 1.00629 1.13984 0.09292 0.18613 0.34555 1.17428 0.81407 0.72238 0.57105 0.87261 0.85842 0.90429 0.05970 0.02117 0.18484 1.17439 0.81398 0.74487 0.54559 0.69552 0.94329 0.93174 -0.05495 0.11348 0.09612 1.17422 0.81416 0.72064 0.62829 0.93609 0.88419 0.86845 0.22757 0.15395 0.07774 1.17425 0.81418 0.72305 0.61398 0.86881 0.92404 0.88869 0.09999 0.23696 0.14437 1.17429 0.81410 0.73375 0.60564 0.86004 0.90573 0.89021 0.17286 0.19026 0.15470 1.17428 0.81415 0.73036 0.61111 0.92869 0.81376 0.90932 0.22390 0.09818 0.17201 1.17428 0.81417 0.73155 0.59960 0.87714 0.95082 0.82306 0.13751 0.25227 0.10662 1.17438 0.81425 0.79329 0.13417 0.86025 0.84261 0.81070 0.08083 0.08917 0.14903 1.17427 0.81389 0.72007 0.74109 0.89305 0.81528 0.91954 0.04266 0.04485 0.19103 1.17425 0.81424 0.73244 0.61395 0.86798 0.86422 0.92830 0.08528 0.11669 0.20698 1.17432 0.81377 0.75019 0.41055 0.88743 0.84676 0.87829 -0.16554 0.09015 -0.03543 1.17418 0.81412 0.72107 0.67653 0.89711 0.91232 0.90446 0.15216 0.18486 0.16124 1.17433 0.81378 0.75319 0.39840 0.93035 0.82835 0.85190 -0.13789 0.08054 -0.00904 1.17437 0.81381 0.76084 0.35850 0.78981 0.89604 0.91834 0.15696 -0.16416 -0.25275 1.17433 0.81399 0.75241 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0.13061 1.17431 0.81420 0.72166 0.63824 0.85401 0.91451 0.88205 0.09250 0.20823 0.16255 1.17434 0.81412 0.73338 0.61605 0.84068 0.90439 0.88864 0.14337 0.22509 0.15091 1.17435 0.81418 0.73166 0.61972 0.91396 0.81113 0.89629 0.21984 0.08919 0.18090 1.17435 0.81419 0.73167 0.61640 0.87643 0.92845 0.81643 0.13975 0.22612 0.11943 1.17447 0.81427 0.79465 0.14701 0.84387 0.83971 0.79956 0.07780 0.08755 0.14116 1.17429 0.81385 0.71995 0.74647 0.92291 0.78510 0.90905 0.09541 0.04992 0.20087 1.17433 0.81425 0.73423 0.61159 0.82833 0.88769 0.91182 0.06702 0.13692 0.19008 1.17435 0.81381 0.75070 0.41824 0.88174 0.81669 0.90005 -0.18514 0.14492 -0.11278 1.17421 0.81412 0.71660 0.71719 0.88322 0.91609 0.89432 0.17233 0.19493 0.15168 1.17437 0.81380 0.75380 0.40883 0.91271 0.80228 0.87490 -0.14526 0.10562 -0.06644 1.17443 0.81390 0.75633 0.40113 0.83824 0.87861 0.85548 0.01108 -0.10555 -0.05288 1.17438 0.81402 0.75112 0.55741 0.91847 0.80429 0.89602 0.15637 0.25259 0.13153 1.17438 0.81401 0.75106 0.56644 0.91347 0.80763 0.89454 0.14741 0.24239 0.14211 1.17437 0.81400 0.75055 0.56515 0.84555 0.88921 0.88287 0.21842 0.06338 0.19700 1.17438 0.81401 0.75095 0.55724 0.83565 0.91568 0.86530 0.21182 0.16056 0.10616 1.17441 0.81415 0.75363 0.53363 0.90021 0.79824 0.90714 0.00260 0.19772 0.16461 1.17442 0.81415 0.75515 0.53381 0.92272 0.79317 0.88679 0.13037 0.17834 0.04168 1.17442 0.81412 0.75524 0.52728 0.83480 0.90659 0.86213 0.16064 0.14230 0.04706 1.17442 0.81412 0.75452 0.53100 0.83677 0.88917 0.87782 0.18475 -0.00573 0.17902 1.17442 0.81416 0.75477 0.54011 0.82770 0.90353 0.87190 0.12107 0.11545 0.12576 0.51710 0.25349 0.51536 0.23317 0.51393 0.25351 0.51527 0.27810 0.51465 0.27390 0.51482 0.27022 0.51561 0.23245 0.51308 0.25545 0.51721 0.24672 0.51787 0.25876 0.51764 0.25498 0.51734 0.25637 0.50800 0.19903 0.51254 0.23824 0.51370 0.24220 0.51226 0.25425 0.50867 0.24409 0.51628 0.23607 0.51619 0.24370 0.51567 0.23353 0.51568 0.23807 0.51592 0.25453 0.51582 0.25613 0.51613 0.25860 0.51607 0.25572 0.51589 0.25511 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 O O N N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.340867 -0.287843 0.001745 -0.215522 -0.180681 0.015621 -0.454828 -0.462274 -0.490959 -0.451207 -0.443218 0.279955 -0.417820 -0.356263 0.397427 -0.634690 0.365388 0.429231 -0.456203 -0.453428 -0.400510 -0.391723 -0.246346 -0.230611 -0.224578 -0.235855 -0.248865 0.229404 0.251474 0.232564 0.206629 0.211447 0.214964 0.251937 0.231472 0.236076 0.223372 0.227387 0.226288 0.292965 0.249225 0.244097 0.233487 0.247241 0.247651 0.240111 0.250800 0.246251 0.229554 0.228045 0.225276 0.228208 0.229000 0.00000 -7.50837348e-01 7.67101787e-01 6.42409500e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9084 1.9498 1.6328 3.1796 -149.1091 -162.1606 -151.0526 3.0551 7.8619 -1.7409 4.9983 -8.0531 3.0548 3.0551 7.8619 -1.7409 -101.8154 33.9724 23.0452 -23.3595 -31.5322 70.4696 -18.9919 13.1464 -2.1816 -22.4619 -9358.2030 -2703.8271 -2213.3425 502.9430 -91.9462 329.1297 278.0106 -330.9446 388.5873 -1975.8640 -1933.7663 -780.1229 179.9305 -28.3267 136.9552 0 -1150.4786028 8.965E-9 4.187E-6 3.7161244,-5.9873155,2.2711912,2.271383,5.8451015,-1.2943074 C01 [X(C23H26N2O2)] -0.7508373 0.7671018 0.6424095 @ -0.000005914 -0.000002938 -0.000002509 0.000000234 -0.000003004 0.000003306 0.000003333 -0.000003939 0.000008747 -0.000005156 0.000007502 0.000004115 0.000009272 -0.000008975 -0.000002461 0.000000703 -0.000002527 -0.000000710 -0.000006470 0.000003545 0.000007440 -0.000010271 0.000003834 -0.000003622 -0.000004041 -0.000003095 -0.000004002 0.000006650 0.000003621 -0.000000253 -0.000001722 -0.000006773 0.000003923 0.000009729 0.000006934 0.000004451 0.000019965 0.000000404 -0.000010378 -0.000003793 0.000003745 0.000000183 -0.000010385 -0.000000800 -0.000003972 0.000001583 0.000007017 -0.000001920 -0.000003670 0.000004273 0.000000972 0.000004404 -0.000008584 -0.000004680 -0.000000976 0.000002998 0.000000124 -0.000000465 0.000003492 -0.000002735 0.000004937 0.000008128 -0.000003401 -0.000007184 -0.000001153 0.000005143 0.000000260 0.000001799 -0.000002873 -0.000001357 0.000004316 -0.000000995 -0.000001163 -0.000001463 0.000004779 -0.000000257 0.000002971 -0.000003952 0.000009077 -0.000003439 -0.000004327 -0.000003355 -0.000000307 0.000002013 -0.000001747 -0.000002063 0.000003449 -0.000000471 -0.000000964 -0.000001747 0.000001163 -0.000002998 0.000001539 0.000000226 -0.000004287 0.000002985 -0.000002628 -0.000003891 0.000003582 -0.000001963 -0.000003062 0.000002739 -0.000000876 -0.000003500 0.000002149 0.000000435 -0.000005281 0.000001284 0.000000482 -0.000002485 0.000002825 -0.000001293 -0.000001936 0.000002462 -0.000000362 -0.000003451 0.000002951 -0.000004791 0.000002837 0.000000928 -0.000000868 0.000000899 -0.000002036 -0.000001543 0.000001965 -0.000001625 -0.000001103 -0.000000636 -0.000000820 -0.000001474 -0.000000750 -0.000002080 -0.000000909 0.000002249 -0.000000833 -0.000000252 0.000003236 -0.000002705 0.000000086 0.000001947 -0.000000078 0.000005228 -0.000005096 0.000002066 -0.000001113 0.000004753 -0.000001941 -0.000001403 0.000005343 -0.000003129 0.000004441 0.000001878 -0.000001701 0.000002922 -0.000001914 -0.000000668 0.000003845 -0.000000373 -0.000002001 336.25829999999974 AuxInfo=1/0/N:27,25,26,24,23,20,21,22,19,7,8,16,10,11,14,9,17,5,18,15,6,13,12,3,4,2,1/E:(2,3)(7,8)(10,11)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,17.3,19.3,20.3,23.3,26.1/rA:53OO1NNCCCCCCCC3CCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s5;s3s6;s3s7;s3s8;s1s2s4;s4;s4;s13;s14;s15s16;s13;s15;s17;s18;s18;s19;s20s23;s21;s22;s25s26;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s14;s14;s16;s16;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2120 CBGUSER 000154059 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 153 C1[X(C23H26N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 336.25829999999974 0 1 AuxInfo=1/0/N:27,25,26,24,23,20,21,22,19,7,8,16,10,11,14,9,17,5,18,15,6,13,12,3,4,2,1/E:(2,3)(7,8)(10,11)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,17.3,19.3,20.3,23.3,26.1/rA:53OO1NNCCCCCCCC3CCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s5;s3s6;s3s7;s3s8;s1s2s4;s4;s4;s13;s14;s15s16;s13;s15;s17;s18;s18;s19;s20s23;s21;s22;s25s26;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s14;s14;s16;s16;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27467.inp" -scrdir="/scratch/" chk=000154059-Freq.chk nprocshared=8 mem=21GB #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 000154059 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 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 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 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000447 0.000101 0.081500 0.023794 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.287789e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2493.8845260974 322 752 322 97 97 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F C23H26N2O2 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 0 336.25829999999974 AuxInfo=1/0/N:27,25,26,24,23,20,21,22,19,7,8,16,10,11,14,9,17,5,18,15,6,13,12,3,4,2,1/E:(2,3)(7,8)(10,11)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,17.3,19.3,20.3,23.3,26.1/rA:53OO1NNCCCCCCCC3CCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s5;s3s6;s3s7;s3s8;s1s2s4;s4;s4;s13;s14;s15s16;s13;s15;s17;s18;s18;s19;s20s23;s21;s22;s25s26;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s14;s14;s16;s16;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3005320 0.1224999 0.1077187 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= 117048 LenC2= 19760 LenP2D= 60777. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 5.78D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 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= 312 312 312 312 313 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1150.04502875840 -1150.01449406721 0.030534691184 -1150.30834224437 -0.293848177158 -1150.24503107475 0.063311169615 -1150.44831657710 -0.203285502343 -1150.47707266345 -0.028756086356 -1150.47837399035 -0.001301326898 -1150.47880254465 -0.000428554295 -1150.47882873716 -0.000026192509 -1150.47883561960 -0.000006882448 -1150.47859884821 0.000236771397 -1150.47859955364 -0.000000705435 -1150.47859941093 0.000000142712 -1150.47859970864 -0.000000297709 -1150.47859972562 -0.000000016978 -1150.47859972662 -0.000000001005 -1150.47859972684 -0.000000000216 -1150.47859972682 0.000000000022 -1150.47859973 18 1.144619639843e+03 -7.665193907488e+03 2.876211141821e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1369365730. IVT= 334752 IEndB= 334752 NGot= 2818572288 MDV= 1466055531 LenX= 1466055531 LenY= 1465951406 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= 52003 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= 53. Will process 54 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111 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= 2818571432 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1369046557. 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= 52003 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 159 vectors produced by pass 0 Test12= 2.18D-14 1.00D-09 XBig12= 3.68D+02 6.33D+00. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 2.18D-14 1.00D-09 XBig12= 9.67D+01 1.96D+00. 159 vectors produced by pass 2 Test12= 2.18D-14 1.00D-09 XBig12= 3.24D-01 4.94D-02. 159 vectors produced by pass 3 Test12= 2.18D-14 1.00D-09 XBig12= 9.23D-05 7.55D-04. 98 vectors produced by pass 4 Test12= 2.18D-14 1.00D-09 XBig12= 2.46D-08 1.88D-05. 4 vectors produced by pass 5 Test12= 2.18D-14 1.00D-09 XBig12= 2.76D-12 1.60D-07. 3 vectors produced by pass 6 Test12= 2.18D-14 1.00D-09 XBig12= 1.19D-15 2.14D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 741 with 162 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 252.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 287.983 -13.723 240.829 -18.403 4.345 229.136 454.279 -23.326 412.948 -51.320 7.012 457.763 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6283.700S Fri Sep 1 08:23:42 2017 -18.78993 -18.73415 -14.03286 -13.98306 -10.03137 -9.95323 -9.94907 -9.93637 -9.91881 -9.91829 -9.91779 -9.91314 -9.91151 -9.91125 -9.91125 -9.91093 -9.91033 -9.90999 -9.90974 -9.90770 -9.90764 -9.90683 -9.90526 -9.90467 -9.90455 -9.89367 -9.88624 -0.99602 -0.91466 -0.86727 -0.84561 -0.78780 -0.77695 -0.72669 -0.71880 -0.71520 -0.67934 -0.67701 -0.67347 -0.67204 -0.66224 -0.62221 -0.59541 -0.56503 -0.55732 -0.55286 -0.55034 -0.54474 -0.53580 -0.52324 -0.49044 -0.48007 -0.46962 -0.46415 -0.45375 -0.44342 -0.43763 -0.43002 -0.41554 -0.41333 -0.41170 -0.40728 -0.39878 -0.38939 -0.38914 -0.37791 -0.37586 -0.37187 -0.36614 -0.35662 -0.35420 -0.35154 -0.34970 -0.34431 -0.33919 -0.33294 -0.32775 -0.32687 -0.32228 -0.31583 -0.31087 -0.30658 -0.30471 -0.30126 -0.29720 -0.29564 -0.28732 -0.26685 -0.26123 -0.24365 -0.23114 -0.22858 -0.22486 -0.22123 -0.21417 -0.20316 -0.15779 -0.04711 -0.04311 -0.03960 -0.03539 0.00077 0.05119 0.06006 0.07704 0.08090 0.08494 0.09020 0.09453 0.09945 0.10645 0.10726 0.11209 0.11441 0.11904 0.11997 0.12464 0.12609 0.12872 0.13397 0.13824 0.14064 0.14264 0.14730 0.15023 0.15203 0.15615 0.15728 0.16743 0.17111 0.17387 0.17680 0.17871 0.18373 0.18469 0.19186 0.19216 0.19696 0.20293 0.20848 0.21502 0.21709 0.22281 0.22742 0.23123 0.23283 0.23737 0.24505 0.24852 0.25867 0.26484 0.26932 0.27291 0.27538 0.27970 0.28607 0.29090 0.29312 0.29626 0.29750 0.30522 0.30898 0.31353 0.31436 0.32456 0.32752 0.33211 0.33591 0.34019 0.34325 0.35232 0.35696 0.35777 0.35915 0.36254 0.36488 0.37026 0.37387 0.37697 0.37851 0.38632 0.39119 0.39292 0.39554 0.40431 0.40851 0.41091 0.41633 0.41824 0.42502 0.42704 0.43112 0.43643 0.44405 0.44840 0.45487 0.46770 0.47005 0.47213 0.47620 0.48192 0.48602 0.49037 0.49604 0.50831 0.51045 0.52755 0.53280 0.53925 0.54365 0.55224 0.55939 0.56462 0.56992 0.58059 0.58761 0.60921 0.61626 0.62471 0.63049 0.63288 0.64862 0.65399 0.67163 0.68089 0.69588 0.71153 0.72341 0.73627 0.74924 0.75581 0.76670 0.76987 0.79194 0.80390 0.81439 0.84033 0.85056 0.85881 0.88586 0.89520 0.90392 0.91131 0.91581 0.92258 0.92944 0.94079 0.95741 0.96407 0.97268 0.98246 0.98869 0.99975 1.00316 1.01147 1.02165 1.02397 1.03809 1.05029 1.05227 1.07415 1.08439 1.08635 1.08949 1.10326 1.10578 1.12652 1.13839 1.14364 1.15670 1.16218 1.17974 1.19723 1.20986 1.21190 1.22118 1.22884 1.24451 1.26466 1.27888 1.29152 1.30392 1.32759 1.35751 1.39835 1.39999 1.46223 1.46456 1.48199 1.50406 1.52497 1.64940 1.72686 1.74139 1.85487 22.29327 22.38918 22.40982 22.44693 22.52488 22.55830 22.56238 22.57352 22.58197 22.58986 22.61045 22.62082 22.64638 22.65889 22.66641 22.67161 22.68409 22.68600 22.69190 22.70095 22.72643 22.78359 22.79568 31.53642 31.57729 41.56225 41.58765 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 O O N N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.340820 -0.287812 0.001725 -0.215368 -0.180884 0.016263 -0.455145 -0.462393 -0.491288 -0.451094 -0.442854 0.279758 -0.417703 -0.356417 0.397163 -0.634725 0.365530 0.429308 -0.456102 -0.453516 -0.400496 -0.391890 -0.246395 -0.230567 -0.224623 -0.235781 -0.248832 0.229463 0.251340 0.232633 0.206699 0.211474 0.214947 0.251972 0.231507 0.236054 0.223355 0.227305 0.226205 0.292934 0.249257 0.244136 0.233509 0.247242 0.247647 0.240089 0.250781 0.246304 0.229585 0.228022 0.225291 0.228213 0.228994 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O N N C C C C C C C C C C C C C C C C C C C C C C C -0.340820 -0.287812 0.001725 -0.215368 0.048578 0.267603 -0.015813 -0.035972 -0.007810 0.008315 0.010656 0.279758 -0.124769 0.136976 0.397163 -0.153973 0.365530 0.429308 -0.208455 -0.213426 -0.149715 -0.145586 -0.016811 -0.002545 0.000668 -0.007568 -0.019839 0.00000 7.81612568e-01 1.15329208e-01 -9.70155945e-01 2.87983350e+02 -1.37226852e+01 2.40828549e+02 -1.84029757e+01 4.34475532e+00 2.29135669e+02 -6.3140 -0.0004 0.0006 0.0009 2.4199 7.1940 13.6624 19.5655 33.9261 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.6698 18.4846 33.8859 40.1694 48.3552 59.8610 76.0779 84.6767 95.4393 134.3671 157.0681 172.2616 204.8736 217.2738 248.0845 267.5355 279.0332 296.4438 320.2438 345.7867 354.5125 381.3249 404.5952 408.3430 410.8120 427.4364 463.3452 488.5072 514.6319 523.9831 544.9014 573.9898 586.7706 597.4874 610.8177 616.4282 639.0686 690.9265 702.1318 707.3818 730.7073 741.8363 748.9695 760.6270 768.9097 786.4176 798.3763 807.9194 818.7647 835.9341 844.4376 858.0539 864.2250 872.7640 885.0729 903.7687 921.7619 935.5206 936.9702 951.0956 954.5941 973.5480 982.3551 988.9745 990.0254 991.9989 997.7061 1005.2135 1020.6841 1027.1542 1028.3588 1037.5690 1054.7166 1061.5611 1075.1535 1085.5833 1100.3549 1110.7190 1129.9422 1150.2049 1168.0174 1171.4370 1173.1060 1176.1170 1191.3719 1197.0920 1197.7769 1213.5206 1215.4609 1217.1134 1230.0996 1232.0949 1256.9833 1266.1414 1279.0498 1296.5664 1297.1317 1301.5011 1303.8824 1307.6337 1311.9955 1314.1901 1321.6051 1326.2062 1334.7079 1345.5468 1355.5253 1363.8535 1377.1769 1382.1512 1391.4173 1434.3969 1439.8724 1446.5078 1458.8082 1459.1226 1466.3576 1468.2258 1478.9389 1479.4940 1483.5620 1489.4592 1591.1441 1596.7056 1609.6840 1618.5199 1621.7561 2981.4575 2985.4263 2989.9278 2992.1751 3000.8534 3003.0803 3008.7434 3025.4118 3035.6333 3037.4916 3043.7415 3044.0104 3049.5854 3063.2625 3066.4473 3074.7207 3079.3550 3117.7668 3122.0568 3123.0108 3129.7585 3139.9540 3143.1157 3150.7158 3161.0606 3164.1128 4.9353 3.8922 3.5969 3.6078 4.7174 4.3815 3.9594 7.3414 3.6951 3.3348 2.7290 4.0386 3.5017 4.5399 3.2600 2.9320 3.5048 2.9744 3.3892 4.5448 5.0891 3.3295 2.8495 2.5335 2.3177 2.9378 3.4540 4.1226 4.1274 4.9028 4.0520 3.6168 4.7888 4.8164 5.4296 6.0703 5.5546 8.7089 3.8095 2.6444 1.8272 4.3176 3.7005 1.6895 2.3275 1.4901 2.0144 1.7948 2.4052 2.2891 2.8664 1.2748 3.4457 2.9772 1.4704 3.3403 2.1713 1.9440 1.8422 1.4320 3.6876 2.7029 1.3978 1.3752 5.1588 2.4566 1.3142 2.8203 2.8488 2.3552 2.3938 2.2787 2.6023 2.3739 2.4212 1.6132 1.6618 1.9343 1.3624 2.3750 1.2236 1.0722 1.1522 2.1670 1.1724 2.2071 1.3939 1.4811 1.4191 1.5160 1.2762 1.5419 1.9167 1.4625 1.5980 1.3216 1.3113 1.4274 1.3070 1.3877 1.3903 1.3355 1.4123 1.3259 1.5337 1.3810 1.5243 1.5108 3.7379 3.5002 4.9210 2.2211 1.0827 2.3214 1.1309 1.0795 1.0839 1.0827 2.1435 1.0900 1.6097 1.4959 6.2489 6.8357 6.1508 6.7918 11.2890 1.0596 1.0655 1.0602 1.0591 1.0607 1.0621 1.0620 1.0864 1.0832 1.1028 1.1002 1.0920 1.1013 1.0988 1.1056 1.1050 1.1045 1.0864 1.0845 1.0893 1.0875 1.0934 1.0919 1.0953 1.1004 1.1012 0.0005 0.0008 0.0024 0.0034 0.0065 0.0093 0.0135 0.0310 0.0198 0.0355 0.0397 0.0706 0.0866 0.1263 0.1182 0.1236 0.1608 0.1540 0.2048 0.3202 0.3768 0.2852 0.2748 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