Gaussian 09 GINC-KIMIK2073 CBGUSER 000286524 EM64L-G09RevD.01 24-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 535.9461999999997 0 1 AuxInfo=1/0/N:19,20,15,16,17,18,13,14,25,26,12,9,10,8,27,6,7,23,24,11,22,21,3,1,2,5,4/E:(1,2)(3,4,5,6)(7,8)(9,10)(12,13)(16,17)(18,19)(24,25)/CRV:7.3,8.3,9.3,10.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,26.1/rA:52BrBrBrOO1C3C3C3CCC3CC3C3CCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s6;s7;s6s7;s8;s6s8;s7s8;s9;s9;s10;s10;s12;s12;s4s5s11;s4;s1s22;s2s22;s23;s24;s3s25s26;s9;s10;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14783.inp" -scrdir="/scratch/" chk=000286524.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000286524 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 79 79 79 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 78.9183361 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 12 12 12 13 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 22 22 23 24 25 25 26 26 23 24 27 21 22 21 9 11 13 10 11 14 12 13 14 15 16 28 17 18 29 21 19 20 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 23 24 25 26 27 51 27 52 1.8962 1.8929 1.9039 1.4226 1.3804 1.1967 1.5196 1.4116 1.3988 1.5204 1.4114 1.3991 1.5188 1.4016 1.4004 1.5324 1.5331 1.1232 1.5333 1.5334 1.1225 1.4777 1.5333 1.5332 1.1218 1.0894 1.0892 1.0959 1.0963 1.0962 1.1014 1.0949 1.0951 1.0953 1.096 1.097 1.0979 1.0957 1.0953 1.0957 1.0955 1.0964 1.0965 1.0954 1.0957 1.4091 1.4055 1.3956 1.398 1.3991 1.0953 1.3975 1.0955 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 9 9 11 10 10 11 12 12 13 6 6 6 15 15 16 7 7 7 17 17 18 6 6 7 8 8 8 19 19 20 6 6 8 7 7 8 9 9 9 33 33 34 9 9 9 36 36 37 10 10 10 39 39 40 10 10 10 42 42 43 12 12 12 45 45 46 12 12 12 48 48 49 4 4 5 4 4 23 1 1 22 2 2 22 23 23 27 24 24 27 3 3 25 4 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 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 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 22 11 13 13 11 14 14 13 14 14 15 16 28 16 28 28 17 18 29 18 29 29 7 21 21 19 20 30 20 30 30 8 31 31 8 32 32 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 48 49 50 49 50 50 5 11 11 23 24 24 22 25 25 22 26 26 27 51 51 27 52 52 25 26 26 121.8715 120.082 121.0245 118.8906 121.0149 119.9803 118.9856 119.4598 120.9846 119.5555 112.957 108.719 108.3696 111.2694 106.6433 108.7543 111.3777 109.0911 109.803 111.7028 106.9823 107.793 120.7633 120.4952 118.7366 110.3688 110.3409 108.9269 111.5641 107.77 107.764 120.9349 119.4871 119.5776 120.8523 119.5403 119.6068 112.1831 110.7118 111.4074 107.0116 107.7878 107.51 111.0379 111.3316 111.8184 107.3426 107.3217 107.7712 112.2025 110.7675 111.1295 107.261 107.5019 107.7701 111.116 111.0711 112.0418 107.3775 107.458 107.5567 111.9831 111.1024 111.2384 107.3362 107.2872 107.6712 111.2156 111.1186 111.9831 107.6791 107.2601 107.3625 120.5028 106.7149 132.7388 117.141 122.7265 119.9225 120.2001 119.5823 120.2168 120.5686 119.3275 120.0995 118.9624 120.3988 120.6382 119.0891 120.2639 120.6469 119.105 119.1901 121.7049 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 22 21 21 11 11 11 13 13 13 9 9 13 13 9 9 11 11 11 11 11 14 14 14 10 10 14 14 10 10 11 11 13 13 13 14 14 14 12 12 14 14 12 12 13 13 6 6 6 16 16 16 28 28 28 6 6 6 15 15 15 28 28 28 7 7 7 18 18 18 29 29 29 7 7 7 17 17 17 29 29 29 6 6 7 7 8 8 8 20 20 20 30 30 30 8 8 8 19 19 19 30 30 30 4 4 24 24 4 4 23 23 1 1 22 22 2 2 22 22 23 23 51 51 24 24 52 52 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 21 21 22 22 9 9 9 9 9 9 11 11 11 11 13 13 13 13 10 10 10 10 10 10 11 11 11 11 14 14 14 14 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 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 21 21 21 21 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 5 11 23 24 15 16 28 15 16 28 7 21 7 21 8 31 8 31 17 18 29 17 18 29 6 21 6 21 8 32 8 32 19 20 30 19 20 30 6 31 6 31 7 32 7 32 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 4 5 4 5 45 46 47 45 46 47 45 46 47 48 49 50 48 49 50 48 49 50 1 25 1 25 2 26 2 26 27 51 27 51 27 52 27 52 3 26 3 26 3 25 3 25 4.61 -173.2845 117.3248 -67.9524 -150.415 85.5643 -32.4839 30.2034 -93.8173 148.1345 179.607 0.4202 -0.9982 179.815 -179.4733 0.7598 1.1378 -178.629 -134.1365 102.1038 -15.8212 47.4721 -76.2875 165.7874 -178.5379 0.6629 -0.1309 179.07 179.5741 -0.6865 1.1502 -179.1104 -117.9495 118.2866 0.1804 61.9616 -61.8024 -179.9085 179.7668 -0.4666 -0.1456 179.6211 179.0674 -0.6718 -1.0216 179.2392 -67.6382 172.8928 53.3068 54.9704 -64.4986 175.9154 173.4251 53.9561 -65.6299 -56.8292 -176.3715 63.0119 178.1531 58.6108 -62.0058 60.9754 -58.567 -179.1836 -70.6075 169.5556 49.788 51.6573 -68.1796 172.0527 169.3957 49.5588 -70.2088 -59.8289 -179.2945 60.3909 176.6042 57.1386 -63.176 59.3536 -60.112 179.5733 -87.1466 95.3236 93.6503 -83.8795 -64.4277 175.5572 55.6188 58.6261 -61.389 178.6726 176.7352 56.7201 -63.2183 -55.5722 -175.5162 64.424 -178.6418 61.4141 -58.6457 63.2454 -56.6987 -176.7585 -4.8147 174.8667 -179.6927 -0.0114 4.0772 -175.1525 178.6584 -0.5714 -179.7695 -0.0398 0.5471 -179.7231 -178.6379 1.2529 0.6014 -179.5079 179.5903 -0.5195 -0.1388 179.7514 179.8347 -0.0553 -0.0556 -179.9456 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 285 312 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 52 52 52 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= 21945 NPrTT= 108013 LenC2= 19223 LenP2D= 58386. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 323 RedAO= T EigKep= 3.09D-04 NBF= 323 NBsUse= 323 1.00D-06 EigRej= -1.00D+00 NBFU= 323 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 285 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00291 0.00306 0.00321 0.00326 0.00327 0.00336 0.00341 0.00398 0.00515 0.00678 0.01422 0.01434 0.01582 0.01757 0.01849 0.01990 0.02030 0.02044 0.02059 0.02081 0.02089 0.02099 0.02107 0.02116 0.02118 0.02122 0.02132 0.02358 0.02488 0.03788 0.03949 0.04131 0.04856 0.04904 0.04976 0.05136 0.05365 0.05442 0.05467 0.05500 0.05518 0.05542 0.05543 0.05562 0.05574 0.05599 0.05610 0.05621 0.05635 0.05646 0.05938 0.06939 0.14895 0.15550 0.15916 0.15965 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16005 0.16017 0.16022 0.16045 0.16054 0.16227 0.16481 0.16639 0.17215 0.17962 0.18145 0.18323 0.18413 0.18524 0.18778 0.22309 0.23442 0.23551 0.23717 0.24085 0.24748 0.24801 0.24988 0.25000 0.25049 0.25145 0.25221 0.26202 0.26686 0.28645 0.28980 0.29072 0.29135 0.29144 0.29474 0.29832 0.30435 0.30639 0.31079 0.31302 0.31518 0.31919 0.33507 0.33814 0.33934 0.34009 0.34056 0.34078 0.34095 0.34113 0.34134 0.34157 0.34161 0.34166 0.34174 0.34179 0.34190 0.34197 0.34206 0.34222 0.34256 0.34276 0.34861 0.34915 0.35463 0.37106 0.39725 0.41062 0.41832 0.42746 0.43371 0.44737 0.45373 0.45636 0.45917 0.46003 0.46446 0.47533 0.48563 0.51374 0.73312 0.95874 RFO step: Lambda=-2.89538277D-07. 1 2 3 0.00242308 0.00000298 0.00000000 0.00000144 0.00000004 0.00000004 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 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 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-0.00021 -0.00012 -0.00059 -0.00060 -0.00071 -0.00076 -0.00077 -0.00089 -0.00071 -0.00072 -0.00083 0.00005 0.00019 -0.00003 0.00011 0.00002 -0.00025 0.00010 -0.00017 0.00012 0.00011 -0.00003 -0.00003 -0.00012 -0.00012 0.00014 0.00014 -0.00023 -0.00001 -0.00022 0.00000 0.00017 -0.00005 0.00017 -0.00005 3.68126 3.67934 3.69548 2.75385 2.66621 2.34910 2.89973 2.70232 2.67369 2.90411 2.71745 2.66841 2.89144 2.66726 2.67346 2.93284 2.93419 2.08283 2.92908 2.93788 2.08639 2.81871 2.93340 2.93395 2.09524 2.07217 2.07017 2.08907 2.09002 2.08851 2.08602 2.09005 2.09062 2.08935 2.08930 2.08900 2.08493 2.08975 2.09070 2.08967 2.08959 2.08773 2.08777 2.08964 2.08982 2.67972 2.67626 2.66309 2.66529 2.66368 2.06342 2.66238 2.06348 2.05783 2.15230 2.06950 2.06117 2.14645 2.07710 2.05962 2.10698 2.11480 2.06140 1.95533 1.93173 1.90084 1.93867 1.86664 1.86693 1.97244 1.91922 1.90298 1.93532 1.86496 1.86476 2.11139 2.12276 2.04901 1.94769 1.94620 1.87679 1.93452 1.87763 1.87732 2.13671 2.07425 2.07219 2.13597 2.06873 2.07845 1.95496 1.91632 1.94237 1.87546 1.88350 1.88874 1.93125 1.92485 1.94162 1.89077 1.88990 1.88389 1.95828 1.91279 1.94406 1.87046 1.88698 1.88852 1.93212 1.92480 1.93442 1.88899 1.89445 1.88775 1.93901 1.92799 1.94163 1.88077 1.88160 1.89074 1.94166 1.92783 1.93928 1.89060 1.88139 1.88099 2.09954 1.93994 2.24167 2.07885 2.14194 2.06019 2.08426 2.07358 2.12534 2.09927 2.06258 2.12132 2.06434 2.10379 2.11505 2.06840 2.10114 2.11364 2.07801 2.07841 2.12676 0.12696 -2.95164 1.72195 -1.49240 -2.19249 1.91652 -0.13117 0.92610 -1.24808 2.98742 3.10423 -0.02974 -0.01447 3.13475 -3.11532 0.01837 0.00448 3.13818 -2.39044 1.71986 -0.31927 0.75741 -1.41547 2.82857 -3.12177 0.01251 0.01362 -3.13528 3.13293 -0.01739 -0.00272 3.13015 -2.05574 2.05350 -0.00052 1.08395 -1.08999 3.13918 -3.13743 0.01206 0.00601 -3.12770 3.13654 0.00372 -0.00690 -3.13972 -1.13413 3.06687 0.97610 1.03619 -1.04600 -3.13676 3.06751 0.98532 -1.10544 -1.02062 -3.11236 1.08102 3.07893 0.98720 -1.10261 1.04779 -1.04394 -3.13376 -1.18196 3.02553 0.93628 0.98212 -1.09357 3.10036 3.00812 0.93243 -1.15683 -1.03592 -3.12596 1.06726 3.05310 0.96306 -1.12690 1.02697 -1.06306 3.13016 -0.93366 2.27739 2.21530 -0.85684 -1.09970 3.09720 0.99668 1.08077 -1.00552 -3.10604 3.12876 1.04247 -1.05805 -0.99449 -3.09474 1.10182 3.10739 1.00713 -1.07949 1.05921 -1.04105 -3.12767 -0.07681 3.06894 3.13413 -0.00331 0.06447 -3.07088 3.13403 -0.00131 -3.13250 0.00617 0.00496 -3.13956 -3.13141 0.00835 0.00405 -3.13936 3.14031 -0.00207 0.00166 -3.14072 3.13847 -0.00233 -0.00128 3.14110 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000136 0.000025 0.009110 0.002423 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.153223e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 2 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 12 12 12 13 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 22 22 23 24 25 25 26 26 23 24 27 21 22 21 9 11 13 10 11 14 12 13 14 15 16 28 17 18 29 21 19 20 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 23 24 25 26 27 51 27 52 1.948 1.947 1.9555 1.4573 1.4108 1.2432 1.5345 1.4299 1.4148 1.5368 1.4379 1.4121 1.5301 1.4115 1.4148 1.5521 1.5526 1.1022 1.55 1.5546 1.104 1.4915 1.5523 1.5525 1.1088 1.0966 1.0955 1.1055 1.106 1.1052 1.1039 1.106 1.1063 1.1057 1.1056 1.1054 1.1033 1.1059 1.1063 1.1058 1.1058 1.1048 1.1048 1.1058 1.1059 1.4181 1.4162 1.4092 1.4104 1.4096 1.0919 1.4089 1.092 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 21 9 9 11 10 10 11 12 12 13 6 6 6 15 15 16 7 7 7 17 17 18 6 6 7 8 8 8 19 19 20 6 6 8 7 7 8 9 9 9 33 33 34 9 9 9 36 36 37 10 10 10 39 39 40 10 10 10 42 42 43 12 12 12 45 45 46 12 12 12 48 48 49 4 4 5 4 4 23 1 1 22 2 2 22 23 23 27 24 24 27 3 3 25 4 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 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 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 22 11 13 13 11 14 14 13 14 14 15 16 28 16 28 28 17 18 29 18 29 29 7 21 21 19 20 30 20 30 30 8 31 31 8 32 32 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 48 49 50 49 50 50 5 11 11 23 24 24 22 25 25 22 26 26 27 51 51 27 52 52 25 26 26 117.909 123.3014 118.5841 118.1016 123.0042 118.9875 118.0074 120.7264 121.168 118.1055 112.0124 110.704 108.9006 111.0761 106.9539 106.9698 112.9927 109.9659 109.044 110.8933 106.8647 106.8314 120.9741 121.6187 117.4058 111.5816 111.5189 107.5322 110.8389 107.5819 107.5646 122.423 118.8422 118.7331 122.3826 118.5212 119.0943 111.9944 109.8024 111.2937 107.4627 107.9165 108.2179 110.6687 110.2832 111.2512 108.3309 108.2749 107.9302 112.1837 109.6025 111.3853 107.1757 108.1202 108.2055 110.7012 110.2876 110.8412 108.2296 108.5365 108.1582 111.0864 110.4695 111.2494 107.7601 107.8116 108.3327 111.2537 110.4543 111.1142 108.3215 107.798 107.7675 120.2897 111.1374 128.4537 119.112 122.7229 118.0385 119.4124 118.8118 121.7754 120.2786 118.178 121.5424 118.2764 120.5372 121.1862 118.5119 120.3836 121.1044 119.0608 119.0845 121.8547 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 22 22 21 21 11 11 11 13 13 13 9 9 13 13 9 9 11 11 11 11 11 14 14 14 10 10 14 14 10 10 11 11 13 13 13 14 14 14 12 12 14 14 12 12 13 13 6 6 6 16 16 16 28 28 28 6 6 6 15 15 15 28 28 28 7 7 7 18 18 18 29 29 29 7 7 7 17 17 17 29 29 29 6 6 7 7 8 8 8 20 20 20 30 30 30 8 8 8 19 19 19 30 30 30 4 4 24 24 4 4 23 23 1 1 22 22 2 2 22 22 23 23 51 51 24 24 52 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 21 21 22 22 9 9 9 9 9 9 11 11 11 11 13 13 13 13 10 10 10 10 10 10 11 11 11 11 14 14 14 14 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 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 21 21 21 21 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 5 11 23 24 15 16 28 15 16 28 7 21 7 21 8 31 8 31 17 18 29 17 18 29 6 21 6 21 8 32 8 32 19 20 30 19 20 30 6 31 6 31 7 32 7 32 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 4 5 4 5 45 46 47 45 46 47 45 46 47 48 49 50 48 49 50 48 49 50 1 25 1 25 2 26 2 26 27 51 27 51 27 52 27 52 3 26 3 26 3 25 3 7.2667 -169.0909 98.675 -85.4986 -125.4966 109.9303 -7.4054 53.1693 -71.4038 171.2604 177.8537 -1.7219 -0.8182 179.6062 -178.4786 1.0505 0.2573 179.7864 -136.8486 98.6563 -18.1717 43.5096 -80.9854 162.1865 -178.8846 0.7082 0.7604 -179.6467 179.523 -0.9909 -0.1367 179.3494 -117.7274 117.7182 0.0236 62.1465 -62.4079 179.8975 -179.7798 0.6906 0.3426 -179.1871 179.719 0.2358 -0.4038 -179.8871 -64.9446 175.7531 55.9536 59.4216 -59.8807 -179.6802 175.8123 56.51 -63.2895 -58.4273 -178.2806 61.9911 176.4684 56.6151 -63.1131 60.0875 -59.7658 -179.494 -67.765 173.3046 53.5931 56.2225 -62.7079 177.5807 172.2999 53.3695 -66.3419 -59.4041 -179.1548 61.0935 174.8971 55.1464 -64.6053 58.7992 -60.9516 179.2968 -53.6161 130.4006 126.7938 -49.1894 -63.0066 177.4626 57.1061 61.9277 -57.6031 -177.9596 179.2723 59.7415 -60.615 -56.9465 -177.2815 63.1705 178.0838 57.7488 -61.7993 60.7286 -59.6064 -179.1545 -4.4037 175.8262 179.5742 -0.196 3.6924 -175.934 179.5612 -0.0652 -179.4859 0.347 0.2856 -179.8815 -179.4097 0.4855 0.2243 -179.8805 179.9396 -0.1184 0.1078 -179.9501 179.8112 -0.1308 -0.0832 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 535.9461999999997 AuxInfo=1/0/N:19,20,15,16,17,18,13,14,25,26,12,9,10,8,27,6,7,23,24,11,22,21,3,1,2,5,4/E:(1,2)(3,4,5,6)(7,8)(9,10)(12,13)(16,17)(18,19)(24,25)/CRV:7.3,8.3,9.3,10.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,26.1/rA:52BrBrBrOO1C3C3C3CCC3CC3C3CCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s6;s7;s6s7;s8;s6s8;s7s8;s9;s9;s10;s10;s12;s12;s4s5s11;s4;s1s22;s2s22;s23;s24;s3s25s26;s9;s10;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1929042 0.0662365 0.0538367 -9.98509 -9.98270 -9.94425 -9.94422 -9.91572 -9.91488 -9.91405 -9.90799 -9.90758 -9.90734 -9.90626 -9.89516 -9.89447 -9.88098 -9.88096 -9.88076 -9.88013 -9.87784 -9.87318 -1.05455 -0.98247 -0.84616 -0.80335 -0.80062 -0.79453 -0.75210 -0.74706 -0.74556 -0.71212 -0.70430 -0.69595 -0.67584 -0.65847 -0.61915 -0.61851 -0.61646 -0.61536 -0.58534 -0.57606 -0.56839 -0.54198 -0.53788 -0.50445 -0.48770 -0.48439 -0.48195 -0.46326 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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 1 -1.8739 0.0183 1.1184 2.1824 -177.9736 -179.0233 -196.5319 -0.2691 0.2884 2.8937 6.5360 5.4863 -12.0223 -0.2691 0.2884 2.8937 -283.6665 -0.7137 -30.8759 -86.6835 -5.2678 -0.9874 -86.3640 -0.0187 -18.3473 12.4370 -14430.3497 -4089.3229 -1577.8969 57.4037 -382.7242 54.9179 -336.5191 -311.0527 -365.1735 -3108.2069 -2778.0842 -935.0588 -70.9975 -110.4669 37.5859 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 535.9461999999997 AuxInfo=1/0/N:19,20,15,16,17,18,13,14,25,26,12,9,10,8,27,6,7,23,24,11,22,21,3,1,2,5,4/E:(1,2)(3,4,5,6)(7,8)(9,10)(12,13)(16,17)(18,19)(24,25)/CRV:7.3,8.3,9.3,10.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,26.1/rA:52BrBrBrOO1C3C3C3CCC3CC3C3CCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s6;s7;s6s7;s8;s6s8;s7s8;s9;s9;s10;s10;s12;s12;s4s5s11;s4;s1s22;s2s22;s23;s24;s3s25s26;s9;s10;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1871592 0.0612399 0.0521822 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= 309 309 310 310 310 MxSgAt= 52 MxSgA2= 52. 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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= 21945 NPrTT= 108013 LenC2= 19062 LenP2D= 57583. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 323 RedAO= T EigKep= 3.28D-04 NBF= 323 NBsUse= 323 1.00D-06 EigRej= -1.00D+00 NBFU= 323 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= 310 310 310 310 310 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 1 1 -1041.97414424509 -1042.03706637969 -0.062922134607 -1042.34918889786 -0.312122518164 -1040.95166175963 1.397527138224 -1042.40887985799 -1.457218098357 -1042.55174923288 -0.142869374894 -1042.55520402214 -0.003454789260 -1042.55558811012 -0.000384087972 -1042.55573207656 -0.000143966444 -1042.55573726034 -0.000005183783 -1042.55573759407 -0.000000333732 -1042.55573765670 -0.000000062622 -1042.55573766320 -0.000000006499 -1042.55573766479 -0.000000001593 -1042.55573766487 -0.000000000085 -1042.55573766487 0.000000000005 -1042.55573766 16 1.011991750885e+03 -7.229560017765e+03 2.764827279278e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 335517 IEndB= 335517 NGot= 402653184 MDV= 402438960 LenX= 402438960 LenY= 402334190 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. -7.37255438e-01 7.19346705e-03 4.40004139e-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 35 35 35 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.008445286 0.011664644 0.008887403 -0.000824064 -0.017733441 -0.009197375 0.019250478 0.001873920 0.001998247 -0.008225000 -0.002814708 0.017262657 0.023898091 0.009883793 -0.065975639 0.005663903 -0.005988340 -0.007018499 0.008384781 0.005287598 -0.000285276 -0.010749035 -0.006251216 0.003097773 0.003731770 0.000571588 -0.007914286 0.008074611 -0.002615477 0.001026747 -0.011570244 -0.000308973 -0.003791264 -0.000987321 -0.007333529 0.000128036 0.000156976 -0.000154981 0.001228375 -0.002153092 0.000887127 0.000406889 -0.000624479 -0.002594424 -0.002947336 0.009124673 0.000563958 0.005937028 0.001613765 0.002897319 0.003473875 0.003344163 0.002513166 -0.007468839 -0.005006643 -0.000502701 -0.003588147 -0.002413223 -0.000426951 0.005727009 -0.022946756 -0.003440264 0.047983868 0.002935937 0.001987581 0.001007416 0.007536728 -0.008016769 -0.004157421 0.003805122 0.008167378 0.004139613 0.006450360 0.010353884 0.006711999 0.008890591 -0.008467961 -0.005999194 -0.005468714 -0.000556910 -0.000470537 -0.005152332 -0.000660690 0.007331924 -0.009984809 0.000385266 -0.000477991 0.003883695 0.006998106 -0.001077104 -0.002653886 -0.002067831 -0.000229457 -0.001366947 0.003482195 0.000726426 -0.003518579 -0.001864287 0.004774389 0.004114210 -0.004638734 -0.000592370 -0.003131317 0.001846183 -0.004859238 -0.000262019 -0.000259684 0.000893447 0.003250864 -0.006587854 -0.001405321 -0.006755054 -0.001099200 0.003611751 -0.006266224 0.002034793 -0.000920173 0.003598564 0.005423091 -0.001340959 0.000824010 -0.002306459 0.004535871 0.001128073 -0.003235501 -0.003224692 0.003376275 0.006318651 -0.000590364 -0.006929855 0.000552236 0.001327129 0.002243322 0.006272811 0.000340380 -0.006808360 -0.000315252 0.002138445 0.000976278 -0.002786253 -0.005017574 0.003267446 -0.002721522 0.003824377 -0.007022539 -0.000363805 0.001565027 0.001833462 0.006296554 -0.001452982 -0.000762908 -0.001250744 -0.000919843 -0.001329462 0.001102619 0.000835783 0.065975639 0.008776845 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1042.57663167574 -1042.57665320087 -0.000021525134 -1042.57665285142 0.000000349450 -1042.57665328060 -0.000000429181 -1042.57665331882 -0.000000038221 -1042.57665332134 -0.000000002515 -1042.57665332265 -0.000000001312 -1042.57665332258 0.000000000070 -1042.57665332259 -0.000000000009 -1042.57665332 9 1.010681864148e+03 -7.132871331509e+03 2.717375478275e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 335517 IEndB= 335517 NGot= 402653184 MDV= 402438960 LenX= 402438960 LenY= 402334190 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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-9.922627 -9.916775 -9.913032 -9.906181 -9.905223 -9.901305 -9.900932 -9.887517 -9.887428 -9.883291 -9.883176 -9.879120 -9.877006 -1.028064 -0.959739 -0.840032 -0.796223 -0.790568 -0.785470 -0.747685 -0.742119 -0.737728 -0.705516 -0.699533 -0.696848 -0.676028 -0.655873 -0.617197 -0.611585 -0.610976 -0.608760 -0.582937 -0.575563 -0.565203 -0.540546 -0.536414 -0.503515 -0.486572 -0.482598 -0.477150 -0.461785 -0.445596 -0.424834 -0.420775 -0.419023 -0.411841 -0.402607 -0.399341 -0.392253 -0.387714 -0.385783 -0.379748 -0.376820 -0.371137 -0.367104 -0.363663 -0.362059 -0.357839 -0.354034 -0.343276 -0.342064 -0.338582 -0.334760 -0.329512 -0.317442 -0.316432 -0.313665 -0.308079 -0.302149 -0.301171 -0.296464 -0.295282 -0.287452 -0.285242 -0.283665 -0.277597 -0.275087 -0.272885 -0.268403 -0.265549 -0.264812 -0.251470 -0.239415 -0.231739 -0.220834 -0.216535 -0.094011 -0.083845 -0.077844 -0.074070 -0.049915 -0.046602 -0.040001 -0.026338 0.025132 0.026640 0.033955 0.040436 0.046983 0.050065 0.052152 0.054751 0.060440 0.066312 0.073214 0.078478 0.088912 0.096541 0.097664 0.104755 0.116342 0.119721 0.122712 0.125637 0.125750 0.127389 0.133939 0.136596 0.144911 0.147822 0.149139 0.155316 0.157146 0.161531 0.163824 0.166491 0.169473 0.175605 0.180660 0.182889 0.186705 0.189397 0.191483 0.193072 0.193780 0.197464 0.201417 0.206070 0.213437 0.217731 0.219816 0.223310 0.227041 0.229102 0.237007 0.243348 0.247822 0.253940 0.258578 0.259913 0.267766 0.277395 0.278758 0.283643 0.286818 0.290702 0.296689 0.305865 0.308482 0.318909 0.324145 0.327533 0.329939 0.332851 0.336020 0.338271 0.341749 0.342652 0.350015 0.352680 0.357961 0.361620 0.363910 0.368655 0.371317 0.373305 0.378374 0.381903 0.385415 0.389612 0.390519 0.394826 0.396242 0.401809 0.402987 0.406076 0.414107 0.417830 0.427853 0.428967 0.433676 0.436597 0.442896 0.451077 0.457685 0.462014 0.464515 0.469556 0.479725 0.482147 0.490549 0.496308 0.508578 0.511896 0.522402 0.523685 0.533361 0.534416 0.539980 0.547569 0.550901 0.565745 0.568273 0.578988 0.598287 0.603316 0.610902 0.617587 0.638829 0.643954 0.652748 0.667313 0.685299 0.690783 0.722690 0.736488 0.742432 0.758574 0.782500 0.788887 0.801443 0.823012 0.858393 0.869923 0.881716 0.895180 0.903856 0.924632 0.933544 0.938760 0.947499 0.950353 0.955175 0.961607 0.977772 0.985269 1.002817 1.011945 1.019682 1.038844 1.049103 1.065464 1.070227 1.075209 1.093804 1.101444 1.110114 1.113168 1.119679 1.125115 1.135802 1.136584 1.141109 1.143514 1.164651 1.169462 1.184506 1.197887 1.213091 1.226386 1.236689 1.249406 1.260822 1.268313 1.278329 1.299059 1.312870 1.335570 1.352371 1.385496 1.420953 1.442565 1.520084 1.745147 1.785543 6.912564 8.181190 8.480831 22.242849 22.338765 22.479567 22.529219 22.537828 22.567755 22.574794 22.584199 22.613837 22.622406 22.627798 22.637673 22.642893 22.645426 22.670167 22.685005 22.693982 22.714074 22.744029 22.753931 22.762297 22.835018 41.543498 41.561859 29.114627 29.115743 15.954839 15.955831 15.956202 15.956252 15.957212 15.953934 15.954072 15.952590 15.954169 15.954169 15.954089 15.958458 15.958150 15.957790 15.952270 15.952008 15.957012 15.957175 15.956737 15.956770 15.956890 15.956883 2.485209 2.785120 1.410505 1.458391 0.848288 0.870697 0.767650 1.386733 1.398151 1.513505 1.429023 1.415010 1.593554 1.572163 1.349226 1.383520 1.398230 1.659044 1.459443 1.439270 1.507440 1.564077 1.358815 1.406681 1.432242 1.286871 1.346830 1.321295 1.262004 1.771030 1.243151 1.466077 1.156446 1.284106 1.150070 1.259962 1.227420 1.044093 1.165448 1.047099 1.117710 1.252659 1.183045 1.134136 1.146333 1.315366 1.606789 1.007685 1.091283 1.058592 1.165375 1.104432 0.997919 1.100585 1.084214 1.275228 1.209999 1.189746 1.201207 1.554637 1.337673 1.297648 1.175967 1.425298 0.821474 1.311593 0.966090 0.900760 1.927583 1.035152 1.449268 1.459905 1.257818 1.467767 1.990832 1.455396 1.691223 1.468884 1.406435 1.452140 1.818867 0.265164 0.536409 0.532146 0.565442 0.626046 0.489017 0.601269 0.609921 0.971830 0.326701 1.852335 1.097987 1.710885 1.119244 1.073355 0.959522 1.292537 1.051274 1.052531 1.194783 1.230357 1.095089 1.235936 1.583957 1.101476 1.211241 1.166323 1.041472 1.145863 1.064785 1.328695 1.305382 1.224144 1.174973 0.976958 1.176806 1.050451 1.293183 1.231444 1.341733 1.134439 1.184743 1.149493 1.402586 1.238014 1.255885 1.293390 1.383346 1.498567 1.368591 1.491455 1.249722 1.287013 1.439989 1.727185 1.438766 1.347230 1.454806 1.451393 1.452953 1.509732 1.560194 1.405341 1.527980 1.312124 1.550000 1.311195 1.262486 1.565286 1.553209 1.314771 1.689004 1.535563 1.515437 1.660576 1.851735 1.668191 1.743463 1.846778 1.778761 1.824521 1.504032 1.787066 1.682036 1.614466 1.925512 1.951674 2.197850 2.281351 1.723326 2.069219 1.896451 1.964693 1.750772 1.788351 1.815072 1.566997 2.226022 2.202012 2.178744 2.283683 1.905687 1.749823 1.836103 2.327684 2.017557 1.912033 1.842219 1.996820 1.734167 1.757336 1.867418 2.032605 1.876801 1.807682 1.891505 2.027497 2.652867 2.645185 2.411992 1.747388 1.735266 1.939551 2.131982 2.199102 2.799112 2.710612 2.085762 1.964058 1.923177 2.160540 2.300941 2.272980 1.949968 2.085128 2.254373 2.358220 2.490893 2.713387 2.867427 2.756681 2.760587 2.820470 2.812469 2.760788 2.905245 3.073532 2.874473 3.000378 2.952063 3.007778 2.921238 2.962756 2.971428 2.919166 2.867045 2.885863 2.852128 2.616029 2.749180 2.661251 2.580234 2.636771 2.655846 2.730731 2.651634 2.774993 2.790887 2.648706 2.658906 2.748997 2.800983 2.689823 2.912683 2.722093 2.630501 2.752818 2.994267 3.031709 3.020081 2.953473 2.835191 2.829898 2.977604 2.904342 3.064263 3.000113 2.940344 3.109542 5.245109 5.479505 3.254350 3.554736 3.668580 57.395385 57.410298 57.396901 57.407865 57.396107 57.408649 57.403036 57.401788 57.389789 57.397229 57.402502 57.389987 57.395662 57.397593 57.402800 57.388047 57.386291 57.389089 57.388766 57.393653 57.404042 57.389573 105.845138 105.837296 1.010681864148D+03 PT16499.300S 2018-04-24T19:26:16.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 1.21419 0.79351 1.23011 1.15557 1.28195 0.37414 0.34412 0.46506 0.01845 0.02362 0.01909 1.21418 0.79484 1.33300 1.08615 1.25154 0.46097 0.28602 0.42903 0.02144 0.02077 0.02057 1.21374 0.79418 0.93534 1.37135 1.36294 0.15456 0.52624 0.53418 0.00996 0.02268 0.01930 1.13230 0.85928 0.94221 0.90936 1.02071 1.26819 1.16912 0.19028 0.47224 0.32665 1.13246 0.85913 0.97731 0.84565 1.26449 1.00690 1.13706 0.32954 0.33327 0.22836 1.17438 0.81368 0.75636 0.41347 0.91906 0.90928 0.76313 -0.14568 -0.18828 0.17437 1.17437 0.81368 0.75408 0.43947 0.91885 0.91066 0.76352 -0.19594 -0.21808 0.19369 1.17438 0.81380 0.75688 0.39057 0.90648 0.93242 0.75462 -0.13675 -0.40507 0.17305 1.17426 0.81401 0.71887 0.62102 0.88898 0.86356 0.88771 0.10464 0.04286 0.08660 1.17427 0.81400 0.71864 0.63689 0.90835 0.86401 0.86567 0.18871 0.05783 0.00651 1.17420 0.81366 0.74639 0.44881 0.86803 0.93992 0.85107 0.01250 -0.06313 0.20118 1.17429 0.81405 0.72065 0.61509 0.86403 0.90812 0.86180 0.09227 0.19064 0.03287 1.17429 0.81382 0.74435 0.60778 0.92008 0.93676 0.79520 0.24363 0.22695 0.25542 1.17426 0.81378 0.74398 0.58203 0.92055 0.93925 0.80027 0.19453 0.23226 0.24791 1.17422 0.81427 0.72512 0.70656 0.90707 0.89587 0.91986 0.18748 0.19375 0.21626 1.17423 0.81424 0.72559 0.69656 0.91826 0.92965 0.87341 0.21696 0.23465 0.14606 1.17422 0.81424 0.72558 0.70940 0.92222 0.90267 0.89645 0.21292 0.20285 0.17025 1.17423 0.81427 0.72719 0.68984 0.92195 0.91902 0.87885 0.21327 0.22793 0.15033 1.17423 0.81429 0.72751 0.68473 0.90754 0.91192 0.89937 0.19906 0.20825 0.18547 1.17424 0.81429 0.72767 0.68421 0.92684 0.91220 0.87970 0.23085 0.20838 0.15204 1.17458 0.81344 0.80318 0.34204 0.92604 0.72397 0.81528 0.14285 0.22520 0.07979 1.17430 0.81390 0.76712 0.24360 0.77827 0.91025 0.88968 -0.01376 -0.23678 -0.01655 1.17441 0.81388 0.73856 0.74451 0.90037 0.83352 0.84019 0.10401 0.07149 0.19081 1.17440 0.81389 0.73977 0.71145 0.93103 0.81737 0.82900 0.11375 0.03114 0.18697 1.17434 0.81401 0.75420 0.49597 0.89897 0.89965 0.83734 -0.06991 0.14562 0.17782 1.17434 0.81400 0.75415 0.50440 0.91343 0.89161 0.83018 0.01039 0.10265 0.14916 1.17444 0.81399 0.74465 0.68386 0.79090 0.91161 0.86340 -0.05136 0.12625 0.20949 0.51172 0.26825 0.51380 0.25939 0.51378 0.27432 0.51958 0.23165 0.51986 0.23498 0.51654 0.27679 0.51467 0.25936 0.51403 0.25544 0.51162 0.22303 0.51609 0.26083 0.51502 0.26327 0.51645 0.27389 0.51501 0.25704 0.51423 0.24785 0.51293 0.24393 0.51515 0.26369 0.51539 0.26580 0.51574 0.26917 0.51513 0.26578 0.51414 0.25423 0.51412 0.25433 0.51518 0.26618 0.51562 0.26901 0.50751 0.22000 0.50733 0.22145 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 Br Br Br O O C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H 0.080196 0.081480 0.055540 -0.290348 -0.114170 0.410233 0.445700 0.639618 -0.202516 -0.234878 0.007374 -0.273812 -0.718282 -0.648824 -0.740458 -0.729598 -0.730797 -0.716873 -0.712381 -0.710421 -0.046383 0.689971 -0.411744 -0.348771 -0.127992 -0.144311 -0.267228 0.220031 0.226809 0.211902 0.248762 0.245154 0.206672 0.225966 0.230529 0.265354 0.223078 0.221704 0.209664 0.227954 0.237917 0.243133 0.221157 0.218812 0.215082 0.219083 0.231637 0.231553 0.218639 0.215369 0.272488 0.271221 0.00000 -9.99310 -9.99111 -9.95075 -9.95061 -9.92768 -9.92360 -9.92263 -9.91678 -9.91303 -9.90618 -9.90522 -9.90131 -9.90093 -9.88752 -9.88743 -9.88329 -9.88318 -9.87912 -9.87701 -1.02806 -0.95974 -0.84003 -0.79622 -0.79057 -0.78547 -0.74769 -0.74212 -0.73773 -0.70552 -0.69953 -0.69685 -0.67603 -0.65587 -0.61720 -0.61158 -0.61098 -0.60876 -0.58294 -0.57556 -0.56520 -0.54055 -0.53641 -0.50352 -0.48657 -0.48260 -0.47715 -0.46178 -0.44560 -0.42483 -0.42078 -0.41902 -0.41184 -0.40261 -0.39934 -0.39225 -0.38771 -0.38578 -0.37975 -0.37682 -0.37114 -0.36710 -0.36366 -0.36206 -0.35784 -0.35403 -0.34328 -0.34206 -0.33858 -0.33476 -0.32951 -0.31744 -0.31643 -0.31367 -0.30808 -0.30215 -0.30117 -0.29646 -0.29528 -0.28745 -0.28524 -0.28366 -0.27760 -0.27509 -0.27288 -0.26840 -0.26555 -0.26481 -0.25147 -0.23942 -0.23174 -0.22083 -0.21654 -0.09401 -0.08384 -0.07784 -0.07407 -0.04991 -0.04660 -0.04000 -0.02634 0.02513 0.02664 0.03396 0.04044 0.04698 0.05006 0.05215 0.05475 0.06044 0.06631 0.07321 0.07848 0.08891 0.09654 0.09766 0.10476 0.11634 0.11972 0.12271 0.12564 0.12575 0.12739 0.13394 0.13660 0.14491 0.14782 0.14914 0.15532 0.15715 0.16153 0.16382 0.16649 0.16947 0.17561 0.18066 0.18289 0.18671 0.18940 0.19148 0.19307 0.19378 0.19746 0.20142 0.20607 0.21344 0.21773 0.21982 0.22331 0.22704 0.22910 0.23701 0.24335 0.24782 0.25394 0.25858 0.25991 0.26777 0.27740 0.27876 0.28364 0.28682 0.29070 0.29669 0.30586 0.30848 0.31891 0.32414 0.32753 0.32994 0.33285 0.33602 0.33827 0.34175 0.34265 0.35002 0.35268 0.35796 0.36162 0.36391 0.36866 0.37132 0.37330 0.37837 0.38190 0.38541 0.38961 0.39052 0.39483 0.39624 0.40181 0.40299 0.40608 0.41411 0.41783 0.42785 0.42897 0.43368 0.43660 0.44290 0.45108 0.45768 0.46201 0.46452 0.46956 0.47973 0.48215 0.49055 0.49631 0.50858 0.51190 0.52240 0.52369 0.53336 0.53442 0.53998 0.54757 0.55090 0.56574 0.56827 0.57899 0.59829 0.60332 0.61090 0.61759 0.63883 0.64395 0.65275 0.66731 0.68530 0.69078 0.72269 0.73649 0.74243 0.75857 0.78250 0.78889 0.80144 0.82301 0.85839 0.86992 0.88172 0.89518 0.90386 0.92463 0.93354 0.93876 0.94750 0.95035 0.95517 0.96161 0.97777 0.98527 1.00282 1.01194 1.01968 1.03884 1.04910 1.06546 1.07023 1.07521 1.09380 1.10144 1.11011 1.11317 1.11968 1.12512 1.13580 1.13658 1.14111 1.14351 1.16465 1.16946 1.18451 1.19789 1.21309 1.22639 1.23669 1.24941 1.26082 1.26831 1.27833 1.29906 1.31287 1.33557 1.35237 1.38550 1.42095 1.44257 1.52008 1.74515 1.78554 6.91256 8.18119 8.48083 22.24285 22.33877 22.47957 22.52922 22.53783 22.56775 22.57479 22.58420 22.61384 22.62241 22.62780 22.63767 22.64289 22.64543 22.67017 22.68501 22.69398 22.71407 22.74403 22.75393 22.76230 22.83502 41.54350 41.56186 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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|V -18.82606 -18.78169 -10.04787 -10.00742 -9.99382 -9.99310 -9.99111 -9.95075 -9.95061 -9.92768 -9.92360 -9.92263 -9.91678 -9.91303 -9.90618 -9.90522 -9.90131 -9.90093 -9.88752 -9.88743 -9.88329 -9.88318 -9.87912 -9.87701 -1.02806 -0.95974 -0.84003 -0.79622 -0.79057 -0.78547 -0.74769 -0.74212 -0.73773 -0.70552 -0.69953 -0.69685 -0.67603 -0.65587 -0.61720 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0.56266 0.40192 -0.38879 -0.30723 0.04521 0.22647 -0.31182 -2.91515 1.49256 -0.85026 0.19683 -0.23473 -0.03703 0.01412 -0.47584 -0.86138 0.55961 -0.59908 -0.07760 0.00223 -0.11816 0.05075 -0.15687 0.01970 -0.00876 0.00040 0.00796 -0.00144 -0.01185 -0.02518 0.03475 0.01955 0.01147 0.00623 -0.00861 0.00835 0.08635 -0.09438 0.00487 -0.01590 -0.04675 -0.03372 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 3 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 1.21543 0.78958 1.22818 1.22503 1.19923 0.39866 0.41796 0.40391 0.02010 0.02252 0.01911 1.21553 0.79153 1.32701 1.15162 1.17650 0.47907 0.36273 0.37986 0.02103 0.01905 0.01793 1.21533 0.78842 0.92360 1.36275 1.36998 0.16531 0.53513 0.54070 0.00909 0.02100 0.02117 1.13239 0.85923 0.94633 0.92614 0.98670 1.23363 1.20123 0.19637 0.43501 0.38323 1.13254 0.85909 0.97680 0.87611 1.26595 1.04145 1.06639 0.36202 0.32071 0.27525 1.17443 0.81372 0.75594 0.43753 0.91474 0.90571 0.74515 -0.15725 -0.26018 0.17058 1.17444 0.81370 0.75383 0.45939 0.90861 0.90365 0.74963 -0.16429 -0.20281 0.19692 1.17443 0.81382 0.75744 0.41013 0.90483 0.92505 0.74330 -0.14364 -0.36940 0.17878 1.17429 0.81400 0.71895 0.63539 0.91600 0.84767 0.86461 0.15696 0.04869 0.04367 1.17430 0.81404 0.71866 0.63146 0.92489 0.84289 0.85772 0.19127 0.05380 0.01274 1.17428 0.81374 0.74204 0.53281 0.85562 0.92715 0.84242 -0.01176 -0.04775 0.22768 1.17431 0.81406 0.72066 0.62334 0.85376 0.91243 0.85490 0.08558 0.19053 0.04189 1.17432 0.81385 0.74471 0.61109 0.91665 0.93011 0.78711 0.21786 0.25638 0.26054 1.17430 0.81380 0.74378 0.60554 0.91460 0.93361 0.79030 0.19437 0.19978 0.25558 1.17427 0.81428 0.72490 0.70642 0.90756 0.89343 0.89854 0.19170 0.19947 0.19576 1.17427 0.81430 0.72622 0.69947 0.92065 0.91073 0.86792 0.21876 0.22550 0.14739 1.17426 0.81428 0.72441 0.70983 0.91253 0.89107 0.89734 0.20134 0.19598 0.19145 1.17427 0.81430 0.72643 0.69655 0.91693 0.91893 0.86236 0.21324 0.23291 0.14199 1.17427 0.81432 0.72622 0.69365 0.89816 0.91126 0.88912 0.19371 0.21677 0.17754 1.17427 0.81432 0.72628 0.69342 0.91879 0.90414 0.87542 0.22435 0.20368 0.15955 1.17469 0.81348 0.79959 0.39403 0.90044 0.73578 0.77785 0.12551 0.16967 0.08725 1.17435 0.81396 0.76540 0.28872 0.77318 0.88621 0.89307 -0.01755 -0.10153 -0.11095 1.17450 0.81391 0.74187 0.73384 0.88728 0.82582 0.82133 0.09669 0.13302 0.12405 1.17449 0.81391 0.74154 0.72742 0.91806 0.80694 0.81049 0.09238 0.11647 0.11796 1.17436 0.81404 0.75544 0.51196 0.88989 0.86855 0.86639 -0.05860 0.17309 0.15668 1.17436 0.81404 0.75541 0.51491 0.90540 0.85722 0.86216 0.00581 0.12451 0.14047 1.17452 0.81401 0.74693 0.68325 0.76974 0.87748 0.88080 -0.02061 0.15395 0.15333 0.51794 0.25027 0.51768 0.24798 0.51839 0.26739 0.51692 0.24030 0.51694 0.24757 0.51271 0.27900 0.51079 0.27255 0.51061 0.26224 0.51032 0.24343 0.51117 0.27508 0.51174 0.27770 0.51307 0.28415 0.51071 0.26867 0.51091 0.26035 0.50963 0.23985 0.51124 0.27525 0.51126 0.28088 0.51157 0.27510 0.51084 0.27442 0.51076 0.26082 0.51076 0.26079 0.51086 0.27450 0.51144 0.27524 0.50768 0.21470 0.50770 0.21557 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 Br Br Br O O C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H 0.060311 0.058148 0.047533 -0.300264 -0.176310 0.499608 0.406934 0.605266 -0.220239 -0.221758 -0.056237 -0.271457 -0.712622 -0.625672 -0.706332 -0.705212 -0.712479 -0.697916 -0.695025 -0.694218 0.021707 0.635138 -0.352309 -0.319659 -0.151801 -0.154299 -0.233395 0.231793 0.234331 0.214219 0.242777 0.235492 0.208293 0.216656 0.227146 0.246251 0.213750 0.210558 0.202784 0.220620 0.228738 0.250527 0.213514 0.207856 0.213328 0.214737 0.228420 0.228455 0.214640 0.213323 0.277627 0.276727 0.00000 -8.25106785e-01 -1.66310069e-01 4.22260865e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0972 -0.4227 1.0733 2.3935 -175.3092 -182.0636 -194.5466 -0.8468 -0.2844 4.7096 8.6640 1.9095 -10.5735 -0.8468 -0.2844 4.7096 -329.4422 29.1237 -22.7637 -104.5289 3.9486 1.8909 -92.9868 6.3463 -12.8323 18.1959 -15275.1616 -3931.3710 -1874.1590 302.8251 -196.9759 282.8917 -293.4728 -97.2164 -269.8640 -3271.8748 -2969.8783 -965.1140 -34.4407 -40.7051 103.4355 0 -1042.5766533 3.891E-9 3.422E-5 6.4414532,1.4196554,-7.8611086,-0.629583,-0.211432,3.5015008 C01 [X(C22H25Br3O2)] -0.8251068 -0.1663101 0.4222609 @ 0.000011709 0.000004417 0.000004296 0.000018544 0.000009528 -0.000012363 0.000018280 0.000010664 0.000004967 -0.000128560 0.000022475 -0.000042151 -0.000090839 -0.000053380 0.000085653 0.000069092 -0.000027862 0.000035190 -0.000085806 0.000045964 -0.000016933 0.000017633 -0.000002055 -0.000009265 -0.000063421 -0.000013918 -0.000126716 0.000017541 -0.000009733 0.000001846 0.000005446 0.000013973 0.000000750 -0.000035615 -0.000029618 -0.000026093 -0.000049551 -0.000031445 -0.000022188 0.000036462 0.000000182 0.000024629 0.000037693 0.000026199 0.000075952 -0.000013099 -0.000026533 0.000090510 -0.000010143 -0.000008893 -0.000055396 -0.000004035 -0.000008687 -0.000017352 0.000008490 0.000002683 0.000034443 -0.000013328 0.000005942 -0.000002754 0.000151829 0.000075074 -0.000029605 0.000153705 0.000006641 0.000019578 -0.000079584 0.000024045 0.000034712 -0.000011073 -0.000047193 -0.000033621 -0.000005584 -0.000004834 -0.000007548 -0.000011842 0.000016374 0.000007016 0.000031869 0.000009117 0.000015205 0.000002058 -0.000001648 -0.000017310 0.000009403 -0.000007148 0.000029719 0.000003751 0.000007414 -0.000003903 0.000000157 0.000007658 0.000008352 -0.000016859 -0.000022261 -0.000004909 -0.000007619 -0.000023703 -0.000016305 0.000009646 0.000000201 0.000000778 0.000001364 0.000010660 -0.000020326 0.000005967 0.000007061 -0.000016839 0.000011059 -0.000009846 -0.000001733 -0.000004115 0.000013355 -0.000018275 0.000007212 0.000015209 0.000021530 0.000000632 0.000012407 -0.000003400 -0.000005908 -0.000003663 0.000020096 0.000003144 0.000002386 0.000000019 0.000006617 0.000004040 0.000001659 -0.000013095 0.000004886 0.000011762 -0.000005457 0.000000466 -0.000014729 -0.000006576 -0.000009863 -0.000006142 0.000005448 -0.000010084 -0.000021519 0.000008995 -0.000011829 0.000006678 -0.000009328 -0.000007668 -0.000000027 0.000005784 0.000001957 0.000001669 0.000004351 0.000004822 0.000006044 0.000007560 0.000006064 0.000004350 535.9461999999997 AuxInfo=1/0/N:19,20,15,16,17,18,13,14,25,26,12,9,10,8,27,6,7,23,24,11,22,21,3,1,2,5,4/E:(1,2)(3,4,5,6)(7,8)(9,10)(12,13)(16,17)(18,19)(24,25)/CRV:7.3,8.3,9.3,10.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,26.1/rA:52BrBrBrOO1C3C3C3CCC3CC3C3CCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s6;s7;s6s7;s8;s6s8;s7s8;s9;s9;s10;s10;s12;s12;s4s5s11;s4;s1s22;s2s22;s23;s24;s3s25s26;s9;s10;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000286524 EM64L-G09RevD.01 24-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C22H25Br3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 535.9461999999997 0 1 AuxInfo=1/0/N:19,20,15,16,17,18,13,14,25,26,12,9,10,8,27,6,7,23,24,11,22,21,3,1,2,5,4/E:(1,2)(3,4,5,6)(7,8)(9,10)(12,13)(16,17)(18,19)(24,25)/CRV:7.3,8.3,9.3,10.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,26.1/rA:52BrBrBrOO1C3C3C3CCC3CC3C3CCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s6;s7;s6s7;s8;s6s8;s7s8;s9;s9;s10;s10;s12;s12;s4s5s11;s4;s1s22;s2s22;s23;s24;s3s25s26;s9;s10;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15787.inp" -scrdir="/scratch/" chk=000286524-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000286524 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 79 79 79 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 78.9183361 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000291 0.000071 0.110408 0.024017 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.212820e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2362.2373058258 323 733 323 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 52 52 52 1.00e+00 60 F C22H25Br3O2 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 0 535.9461999999997 AuxInfo=1/0/N:19,20,15,16,17,18,13,14,25,26,12,9,10,8,27,6,7,23,24,11,22,21,3,1,2,5,4/E:(1,2)(3,4,5,6)(7,8)(9,10)(12,13)(16,17)(18,19)(24,25)/CRV:7.3,8.3,9.3,10.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,26.1/rA:52BrBrBrOO1C3C3C3CCC3CC3C3CCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s6;s7;s6s7;s8;s6s8;s7s8;s9;s9;s10;s10;s12;s12;s4s5s11;s4;s1s22;s2s22;s23;s24;s3s25s26;s9;s10;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1871591 0.0612399 0.0521822 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= 21945 NPrTT= 108013 LenC2= 19062 LenP2D= 57583. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 323 RedAO= T EigKep= 3.28D-04 NBF= 323 NBsUse= 323 1.00D-06 EigRej= -1.00D+00 NBFU= 323 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= 310 310 310 310 310 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 1 1 -1042.01900991251 -1042.00796786713 0.011042045377 -1042.30834244668 -0.300374579551 -1041.24998575973 1.058356686950 -1042.48960417185 -1.239618412117 -1042.56814669326 -0.078542521410 -1042.57588733176 -0.007740638500 -1042.57654020649 -0.000652874724 -1042.57670351799 -0.000163311508 -1042.57671165708 -0.000008139087 -1042.57671205456 -0.000000397483 -1042.57671218902 -0.000000134456 -1042.57671220046 -0.000000011444 -1042.57671220287 -0.000000002407 -1042.57671220295 -0.000000000085 -1042.57671220303 -0.000000000075 -1042.57671220 16 1.010681416536e+03 -7.132870986665e+03 2.717375552100e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 336049 IEndB= 336049 NGot= 402653184 MDV= 402438428 LenX= 402438428 LenY= 402333658 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 52. Will process 53 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11 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= 402652337 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 159 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 159 NMatS0= 159 NMatT0= 0 NMatD0= 159 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 158 vectors produced by pass 0 Test12= 2.19D-14 1.00D-09 XBig12= 6.61D+02 1.11D+01. AX will form 158 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 2.19D-14 1.00D-09 XBig12= 1.34D+02 1.75D+00. 156 vectors produced by pass 2 Test12= 2.19D-14 1.00D-09 XBig12= 9.16D-01 1.29D-01. 156 vectors produced by pass 3 Test12= 2.19D-14 1.00D-09 XBig12= 1.18D-03 5.98D-03. 97 vectors produced by pass 4 Test12= 2.19D-14 1.00D-09 XBig12= 1.97D-07 4.62D-05. 13 vectors produced by pass 5 Test12= 2.19D-14 1.00D-09 XBig12= 3.07D-11 6.31D-07. 3 vectors produced by pass 6 Test12= 2.19D-14 1.00D-09 XBig12= 7.39D-15 6.50D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 739 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 306.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 416.924 3.474 299.831 16.352 1.900 202.399 656.554 8.549 545.447 52.760 8.321 359.987 (Enter /mnt/data/applications/G09/g09/l716.exe) PT14955.200S 2018-04-24T20:29:04.000+02:00 -18.82605 -18.78168 -10.04787 -10.00742 -9.99382 -9.99311 -9.99111 -9.95075 -9.95061 -9.92768 -9.92360 -9.92263 -9.91678 -9.91303 -9.90618 -9.90521 -9.90131 -9.90093 -9.88751 -9.88743 -9.88329 -9.88317 -9.87911 -9.87701 -1.02806 -0.95973 -0.84004 -0.79623 -0.79058 -0.78548 -0.74770 -0.74212 -0.73772 -0.70551 -0.69953 -0.69685 -0.67603 -0.65587 -0.61720 -0.61158 -0.61097 -0.60876 -0.58294 -0.57556 -0.56520 -0.54055 -0.53641 -0.50351 -0.48657 -0.48260 -0.47715 -0.46179 -0.44559 -0.42483 -0.42078 -0.41903 -0.41184 -0.40261 -0.39933 -0.39225 -0.38771 -0.38578 -0.37975 -0.37682 -0.37114 -0.36711 -0.36366 -0.36206 -0.35784 -0.35404 -0.34327 -0.34207 -0.33858 -0.33476 -0.32951 -0.31744 -0.31644 -0.31367 -0.30808 -0.30215 -0.30117 -0.29646 -0.29528 -0.28745 -0.28524 -0.28366 -0.27760 -0.27508 -0.27290 -0.26841 -0.26556 -0.26482 -0.25147 -0.23942 -0.23174 -0.22083 -0.21653 -0.09402 -0.08384 -0.07785 -0.07407 -0.04992 -0.04661 -0.04000 -0.02634 0.02513 0.02667 0.03401 0.04045 0.04699 0.05006 0.05216 0.05479 0.06046 0.06636 0.07322 0.07849 0.08890 0.09653 0.09767 0.10476 0.11635 0.11971 0.12271 0.12564 0.12575 0.12739 0.13393 0.13659 0.14491 0.14780 0.14914 0.15531 0.15714 0.16153 0.16382 0.16647 0.16948 0.17560 0.18064 0.18289 0.18670 0.18939 0.19148 0.19306 0.19377 0.19746 0.20142 0.20606 0.21344 0.21774 0.21981 0.22332 0.22704 0.22909 0.23699 0.24336 0.24784 0.25395 0.25856 0.25991 0.26774 0.27739 0.27875 0.28363 0.28680 0.29071 0.29667 0.30586 0.30846 0.31892 0.32413 0.32753 0.32992 0.33286 0.33601 0.33825 0.34174 0.34267 0.35001 0.35267 0.35796 0.36161 0.36391 0.36867 0.37130 0.37326 0.37838 0.38189 0.38544 0.38960 0.39054 0.39484 0.39624 0.40181 0.40299 0.40610 0.41408 0.41781 0.42781 0.42888 0.43368 0.43658 0.44290 0.45106 0.45769 0.46202 0.46449 0.46956 0.47971 0.48214 0.49055 0.49628 0.50858 0.51189 0.52239 0.52372 0.53337 0.53442 0.53996 0.54755 0.55090 0.56574 0.56828 0.57900 0.59833 0.60337 0.61090 0.61756 0.63885 0.64395 0.65275 0.66733 0.68530 0.69083 0.72266 0.73651 0.74241 0.75860 0.78250 0.78886 0.80148 0.82302 0.85840 0.86992 0.88173 0.89520 0.90388 0.92459 0.93355 0.93876 0.94749 0.95036 0.95517 0.96160 0.97777 0.98527 1.00279 1.01195 1.01968 1.03886 1.04912 1.06547 1.07023 1.07521 1.09381 1.10144 1.11013 1.11317 1.11969 1.12511 1.13581 1.13660 1.14112 1.14352 1.16466 1.16947 1.18454 1.19789 1.21309 1.22639 1.23670 1.24944 1.26088 1.26836 1.27838 1.29906 1.31286 1.33557 1.35237 1.38551 1.42096 1.44258 1.52009 1.74517 1.78550 6.91256 8.18120 8.48084 22.24284 22.33876 22.47956 22.52922 22.53783 22.56775 22.57479 22.58420 22.61383 22.62241 22.62780 22.63767 22.64289 22.64542 22.67017 22.68501 22.69398 22.71408 22.74403 22.75393 22.76230 22.83502 41.54351 41.56187 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 Br Br Br O O C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H 0.060342 0.058198 0.047562 -0.300093 -0.176159 0.499749 0.407320 0.605247 -0.220313 -0.221902 -0.056626 -0.271148 -0.712843 -0.625795 -0.706316 -0.705198 -0.712400 -0.698002 -0.695049 -0.694401 0.021408 0.634867 -0.351997 -0.319641 -0.151861 -0.154280 -0.233423 0.231847 0.234397 0.214168 0.242768 0.235558 0.208275 0.216658 0.227128 0.246254 0.213734 0.210561 0.202784 0.220610 0.228725 0.250594 0.213543 0.207898 0.213310 0.214716 0.228397 0.228476 0.214665 0.213341 0.277640 0.276708 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 Br Br Br O O C C C C C C C C C C C C C C C C C C C C C C 0.060342 0.058198 0.047562 -0.300093 -0.176159 0.499749 0.407320 0.605247 0.011533 0.012495 -0.056626 -0.056980 -0.470075 -0.390237 -0.054255 -0.034649 -0.060280 -0.025967 -0.038626 -0.037919 0.021408 0.634867 -0.351997 -0.319641 0.125779 0.122428 -0.233423 0.00000 -8.11890544e-01 -9.56853366e-03 -4.76850485e-01 4.16923971e+02 3.47431067e+00 2.99830533e+02 1.63518541e+01 1.89958564e+00 2.02399436e+02 -8.9111 -1.8303 0.0003 0.0005 0.0006 4.1568 8.4441 11.5777 20.5376 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -3.4077 11.3988 20.4403 22.7181 29.4461 40.0993 48.3147 56.3500 79.7514 83.6208 94.3724 111.8429 117.8831 126.7159 129.0709 134.5095 150.4427 178.1477 182.4259 193.3145 209.8474 214.0484 221.7927 223.6021 237.5163 244.1391 251.0712 253.4474 260.1844 267.6719 305.9657 308.9294 316.7419 345.4507 346.4542 352.7749 365.5580 373.2167 430.0517 448.2513 469.2094 500.0953 513.9224 524.2093 544.4873 570.6910 594.2226 610.1070 637.9967 643.3077 662.5441 688.3006 702.2307 710.9587 775.7927 794.2150 813.6864 819.8918 841.4317 865.6673 875.3422 882.4304 904.9494 909.4260 915.2275 920.9031 922.8421 924.7454 946.8298 947.4045 954.1598 957.8805 959.0255 1024.7344 1056.1377 1078.9427 1095.8321 1100.5268 1109.9899 1115.0244 1116.3720 1126.9213 1159.8651 1173.8911 1177.1883 1189.2077 1199.8818 1222.0125 1254.0495 1282.0270 1290.5838 1309.4958 1310.0918 1314.7730 1329.9278 1340.4291 1346.5398 1358.2111 1375.3758 1376.5090 1377.1148 1389.6188 1395.6054 1395.9626 1398.5338 1406.6659 1434.0859 1452.9551 1464.4852 1466.1952 1467.5333 1467.8981 1468.7632 1469.6908 1479.2270 1479.6727 1486.7294 1487.2369 1488.6993 1489.2093 1543.2946 1557.1376 1566.8383 1612.3896 1655.3155 2974.2048 2975.0339 2976.0543 2976.5995 2977.5032 2978.6998 2982.2321 3030.1643 3047.8011 3065.2693 3066.6511 3069.1179 3075.3051 3075.6409 3076.1045 3076.8203 3078.8131 3080.6404 3083.0042 3088.6296 3092.6490 3122.9993 3135.0273 3186.5201 3188.5446 3.7262 4.8179 10.6266 4.4749 3.3700 4.1561 5.1209 3.9889 3.2380 9.2861 5.4595 36.9617 7.5911 3.1630 3.3708 11.7400 3.6218 4.5783 4.1904 2.2503 1.0961 1.1938 14.4637 1.3062 1.2022 1.3916 1.2484 1.3073 4.9520 4.0330 4.6538 3.6130 2.9871 5.7280 4.5183 5.6580 3.3431 4.2534 2.6271 4.6006 2.9916 4.9909 4.5664 7.2156 4.8750 2.8187 3.8696 3.4846 4.7634 4.8289 3.8971 5.9152 5.5943 9.7323 9.2449 4.7313 4.6910 3.7583 3.6538 1.4415 1.3699 2.5783 1.7379 1.3440 2.3686 1.2823 1.2273 1.5576 3.1448 2.3640 1.4642 1.4113 1.4454 6.1374 1.5643 1.6082 2.4093 1.7983 2.5577 2.6213 2.6226 2.1442 2.0138 2.2523 2.6165 1.5852 2.2082 2.1681 1.5337 2.5226 1.3794 1.3491 1.3377 2.1745 1.9285 4.6458 1.9700 4.5680 1.1977 1.1925 1.1960 1.6778 1.2633 1.2145 1.2741 3.0331 2.4795 2.2457 1.0651 1.0460 1.0511 1.0546 1.0557 1.0697 1.0492 1.0480 1.0524 1.0654 1.0830 1.0689 9.5679 8.2208 7.2947 5.6541 12.4975 1.0349 1.0350 1.0349 1.0354 1.0355 1.0353 1.0842 1.0843 1.0871 1.0999 1.0999 1.0999 1.0995 1.0997 1.0994 1.0982 1.1005 1.0968 1.0997 1.0986 1.0997 1.0900 1.0897 1.0931 1.0938 0.0000 0.0004 0.0026 0.0014 0.0017 0.0039 0.0070 0.0075 0.0121 0.0383 0.0286 0.2724 0.0622 0.0299 0.0331 0.1251 0.0483 0.0856 0.0822 0.0495 0.0284 0.0322 0.4192 0.0385 0.0400 0.0489 0.0464 0.0495 0.1975 0.1703 0.2567 0.2032 0.1766 0.4027 0.3195 0.4149 0.2632 0.3491 0.2863 0.5446 0.3880 0.7354 0.7106 1.1682 0.8515 0.5409 0.8050 0.7642 1.1424 1.1774 1.0079 1.6511 1.6254 2.8984 3.2783 1.7584 1.8299 1.4885 1.5241 0.6364 0.6185 1.1829 0.8385 0.6549 1.1690 0.6407 0.6158 0.7848 1.6611 1.2502 0.7854 0.7630 0.7832 3.7971 1.0280 1.1031 1.7046 1.2832 1.8567 1.9201 1.9257 1.6044 1.5962 1.8287 2.1363 1.3209 1.8731 1.9076 1.4211 2.4429 1.3536 1.3630 1.3527 2.2146 2.0097 4.9181 2.1045 4.9649 1.3349 1.3313 1.3364 1.9089 1.4497 1.3944 1.4683 3.5361 3.0044 2.7932 1.3459 1.3248 1.3337 1.3389 1.3418 1.3614 1.3527 1.3519 1.3705 1.3885 1.4142 1.3967 13.4266 11.7440 10.5513 8.6608 20.1759 5.3939 5.3973 5.4004 5.4052 5.4087 5.4121 5.6811 5.8660 5.9498 6.0888 6.0945 6.1045 6.1264 6.1293 6.1295 6.1254 6.1460 6.1326 6.1586 6.1748 6.1968 6.2638 6.3101 6.5392 6.5522 0.0451 0.0240 0.0787 0.0493 0.1327 0.0253 0.2311 0.3469 0.6046 0.8305 0.2563 0.0230 0.2005 0.1790 0.2763 0.1015 0.6192 0.1903 1.5238 2.0395 0.1258 0.3006 0.1287 0.4669 0.1948 0.0230 0.0617 0.0598 1.1264 0.3931 3.9981 2.7525 0.0649 1.6205 2.5759 4.8258 0.3129 0.9015 0.1610 0.8164 0.2708 0.0781 0.4052 7.1675 9.4312 0.2958 5.3298 3.3546 1.4693 6.4271 6.3632 44.9263 35.6610 68.0107 51.3723 13.4540 7.7155 7.0343 15.4947 30.9495 0.3829 12.9485 9.9538 3.7921 242.2563 22.7960 3.9415 76.7352 188.9485 50.9418 0.1216 0.8407 14.8740 41.2066 38.0270 11.7291 27.9155 32.3863 1.3357 3.7545 3.4564 14.1184 30.1472 64.2555 96.3703 9.7513 99.0634 21.8905 14.6488 18.4729 1.5924 0.8828 4.2434 0.4092 1.2278 20.5115 4.3752 24.0184 14.2626 9.8804 27.2124 6.4093 18.6101 9.8319 15.3098 189.4104 16.6882 2.7058 4.8702 1.7627 8.0690 1.3644 2.6941 3.6315 13.1730 14.3460 12.4863 20.5404 10.6421 7.8732 63.5466 65.7715 32.7151 96.8472 196.1666 24.1178 24.0951 34.6920 46.7202 20.7779 45.5692 17.5982 1.9105 14.2339 0.2645 2.0074 2.7950 56.0286 96.9928 88.6129 27.1765 24.8410 45.0740 36.1157 34.6859 23.6992 20.1893 16.4905 0.7920 0.2172 35 35 35 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.03 -0.01 0.07 0.03 0.02 -0.04 -0.01 -0.02 -0.03 0.00 0.02 0.02 0.00 0.02 0.02 -0.01 0.02 0.04 0.01 0.00 0.01 0.00 0.00 0.01 -0.01 0.03 0.06 0.01 0.00 0.00 0.00 0.02 0.03 0.02 -0.02 -0.03 0.00 0.02 0.03 0.01 0.00 0.00 -0.02 0.02 0.09 -0.01 0.06 0.06 0.02 0.00 -0.01 0.01 -0.01 0.00 -0.03 -0.25 -0.07 0.13 0.09 -0.22 0.00 0.02 0.02 -0.01 0.01 0.01 -0.02 0.00 0.03 0.01 0.01 -0.02 -0.02 -0.01 0.02 0.01 0.00 -0.03 -0.01 -0.01 -0.01 -0.01 0.03 0.06 0.01 0.01 0.00 -0.02 0.05 0.09 -0.01 0.03 0.05 0.01 -0.01 -0.02 -0.02 0.03 0.09 -0.02 0.03 0.10 -0.02 0.00 0.09 0.00 0.07 0.05 -0.01 0.07 0.08 -0.01 0.07 0.06 0.02 -0.01 -0.01 0.02 0.00 -0.02 0.02 0.01 -0.01 0.00 -0.01 0.01 0.01 -0.01 -0.01 0.01 -0.02 0.00 -0.01 -0.33 -0.19 -0.02 -0.26 -0.11 -0.11 -0.33 0.07 0.14 0.27 -0.21 0.13 0.05 -0.23 0.20 0.02 -0.35 -0.03 -0.02 0.03 0.02 0.00 -0.05 0.00 0.02 -0.07 -0.01 -0.04 0.09 0.00 0.01 -0.04 -0.01 -0.01 0.02 0.00 0.00 0.02 0.01 -0.02 -0.02 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