Gaussian 09 GINC-KIMIK2131 CBGUSER 000090279 EM64L-G09RevD.01 16-Jun-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 328.09539999999976 0 1 AuxInfo=1/0/N:21,18,19,17,11,20,14,15,13,8,7,12,6,16,10,9,5,4,1,3,2/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:34BrOOC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s2;s3;s4s5;s4;s5;s2;s3;s7s8;s9;s9;s10;s10;s1s12;s13;s14;s15;s16s17;s18s19;s6;s7;s8;s11;s12;s13;s14;s15;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29939.inp" -scrdir="/scratch/" chk=000090279.chk nprocshared=8 mem=31GB #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 000090279 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 79 16 16 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 3 4 4 5 5 6 7 7 8 8 9 9 10 10 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 19 20 21 16 4 9 5 10 6 7 6 8 22 11 23 11 24 12 13 14 15 25 16 26 17 27 18 28 19 29 20 20 30 21 31 21 32 33 34 1.8903 1.361 1.3849 1.3849 1.3607 1.3949 1.3948 1.3831 1.3833 1.0867 1.3948 1.0866 1.3948 1.0858 1.3831 1.3831 1.395 1.3949 1.0861 1.3949 1.0868 1.3947 1.0858 1.3949 1.0868 1.395 1.0866 1.3949 1.3948 1.0861 1.3948 1.086 1.3948 1.086 1.087 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 2 2 6 3 3 6 4 4 5 4 4 11 5 5 11 2 2 12 3 3 14 7 7 8 9 9 16 9 9 17 10 10 18 10 10 19 1 1 12 13 13 20 14 14 21 15 15 21 16 16 17 18 18 19 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 9 10 6 7 7 6 8 8 5 22 22 11 23 23 11 24 24 12 13 13 14 15 15 8 25 25 16 26 26 17 27 27 18 28 28 19 29 29 12 20 20 20 30 30 21 31 31 21 32 32 17 33 33 19 34 34 117.698 117.7065 120.0178 119.9846 119.9976 119.156 119.133 121.711 119.1425 120.153 120.6353 120.0068 120.3356 119.6576 119.1416 120.9265 119.9319 119.139 119.1458 121.7152 120.0086 119.9938 119.9976 120.0006 120.0077 119.9917 119.1392 121.363 119.4821 119.1442 120.9318 119.924 119.9965 121.6287 118.3604 119.9976 120.334 119.6683 120.0364 119.9694 119.9942 120.0013 119.9898 120.0088 120.0051 120.0244 119.9692 119.9988 119.9973 120.0039 120.0058 120.9227 119.0715 120.0044 119.9931 120.0024 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 4 4 10 10 5 5 2 2 7 7 2 2 6 6 3 3 8 8 3 3 6 6 4 4 23 23 5 5 24 24 2 2 13 13 2 2 12 12 3 3 15 15 3 3 14 14 9 9 26 26 9 9 27 27 10 10 28 28 10 10 29 29 1 1 12 12 13 13 30 30 14 14 31 31 15 15 32 32 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 4 4 9 9 5 5 10 10 6 6 6 6 7 7 7 7 6 6 6 6 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 6 7 12 13 6 8 14 15 5 22 5 22 11 23 11 23 4 22 4 22 11 24 11 24 8 25 8 25 7 25 7 25 16 26 16 26 17 27 17 27 18 28 18 28 19 29 19 29 1 20 1 20 20 30 20 30 21 31 21 31 21 32 21 32 17 33 17 33 16 33 16 33 19 34 19 34 18 34 18 34 -45.011 134.9987 -45.0144 134.9999 45.0019 -134.9979 44.9941 -134.9744 -179.9924 -2.9986 -0.0021 176.9918 -179.996 -0.0443 0.0136 179.9653 179.9954 3.0165 -0.0048 -176.9837 179.9999 0.0407 0.0 -179.9591 -0.0184 179.9655 -179.9705 0.0135 0.0116 -179.9723 179.9712 -0.0127 -179.9813 -1.4288 0.0041 178.5566 179.9822 -0.0494 -0.0032 179.9653 -179.9619 1.4402 0.0067 -178.5913 179.9622 0.0043 -0.0063 -179.9642 -179.9384 -0.0103 1.4815 -178.5905 0.0086 179.9761 -179.9602 0.0073 -0.0084 -179.5902 178.635 -0.9469 0.0077 179.9955 179.9659 -0.0463 179.9439 -0.0339 0.0158 -179.962 -0.0149 179.9633 -179.9825 -0.0042 0.0097 -179.9182 179.5918 -0.3361 -0.0094 179.9185 -179.9972 -0.0692 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 182 204 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 34 34 34 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= 11476 NPrTT= 58776 LenC2= 10490 LenP2D= 34131. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 237 RedAO= T EigKep= 5.23D-04 NBF= 237 NBsUse= 237 1.00D-06 EigRej= -1.00D+00 NBFU= 237 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 182 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00229 0.01594 0.02030 0.02150 0.02155 0.02156 0.02157 0.02157 0.02157 0.02157 0.02158 0.02158 0.02158 0.02158 0.02160 0.02161 0.02166 0.02183 0.02187 0.02194 0.02204 0.02223 0.02226 0.02235 0.02239 0.02258 0.02297 0.02311 0.02552 0.02730 0.03643 0.14478 0.15643 0.15965 0.15999 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16013 0.16051 0.16121 0.18074 0.20794 0.21885 0.22006 0.22016 0.22407 0.22979 0.23430 0.23549 0.23571 0.23995 0.24378 0.24761 0.24955 0.25014 0.27697 0.35025 0.35164 0.35190 0.35209 0.35216 0.35265 0.35267 0.35272 0.35280 0.35284 0.35299 0.35305 0.35435 0.37467 0.42019 0.42271 0.42548 0.42650 0.43102 0.43446 0.46004 0.46060 0.46388 0.46489 0.46507 0.46564 0.46636 0.46843 0.47704 0.48185 0.48294 0.48573 0.49513 0.49650 0.53832 0.55035 RFO step: Lambda=-2.16104635D-07. 1 2 3 0.00150649 0.00000139 0.00000000 0.00000078 0.00000014 0.00000014 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 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 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 3.72045 2.68795 2.66913 2.67014 2.68685 2.66950 2.66434 2.67054 2.67240 2.06615 2.67131 2.06551 2.66550 2.06594 2.67694 2.67001 2.67259 2.66713 2.06909 2.65936 2.06452 2.66486 2.06618 2.66950 2.06833 2.66893 2.06749 2.66295 2.67611 2.06914 2.67324 2.07045 2.67383 2.07018 2.06507 2.06914 2.10987 2.11970 2.11867 2.03305 2.12826 2.14502 2.01936 2.11637 2.06255 2.10830 2.11207 2.06834 2.08571 2.12913 2.07760 2.07835 2.12722 2.14042 2.02685 2.11383 2.14162 2.02394 2.11440 2.11285 2.08522 2.08503 2.05988 2.10907 2.11413 2.07935 2.07817 2.12567 2.07694 2.10544 2.10073 2.08072 2.07801 2.12446 2.06420 2.08036 2.13863 2.11498 2.08780 2.08038 2.10461 2.07917 2.09941 2.10211 2.08464 2.09643 2.05953 2.11172 2.11193 2.08745 2.09717 2.09855 -0.76225 2.46382 -0.50311 2.70721 0.48338 -2.73240 0.72712 -2.49982 -3.07884 0.03834 -0.02636 3.09082 3.06378 -0.07518 0.00717 -3.13180 3.08749 -0.02963 0.02410 -3.09302 -3.07167 0.06426 -0.00294 3.13299 0.01504 -3.14016 -3.12925 -0.00127 -0.01711 3.13809 3.13031 0.00233 -3.08820 0.03816 -0.01869 3.10768 3.08379 -0.05759 0.00979 -3.13159 3.06966 -0.05891 0.01774 -3.11083 -3.06789 0.07103 -0.01021 3.12872 -3.13250 0.01252 0.02437 -3.11380 0.00591 3.13926 -3.13590 -0.00255 -0.01102 3.13376 3.11759 -0.02082 -0.00417 -3.14098 3.14016 0.00335 -3.13565 0.00576 0.00249 -3.13928 -0.01191 3.12987 3.13790 -0.00351 -0.00299 -3.14082 3.13538 -0.00245 0.01069 -3.13466 -3.13571 0.00212 -0.00001 0.00013 0.00005 0.00011 0.00024 -0.00004 0.00000 0.00002 -0.00005 -0.00001 -0.00001 0.00000 0.00003 0.00000 -0.00002 -0.00002 -0.00003 -0.00005 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00003 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00005 0.00003 -0.00004 0.00001 0.00001 -0.00003 0.00002 -0.00002 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00002 0.00000 -0.00002 -0.00002 0.00004 -0.00003 0.00002 0.00001 0.00000 0.00002 -0.00002 0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00002 0.00000 -0.00002 0.00001 0.00002 -0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00002 0.00002 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00016 0.00028 0.00028 0.00035 0.00044 -0.00010 0.00001 -0.00002 -0.00009 -0.00003 -0.00006 -0.00002 0.00002 -0.00002 0.00004 -0.00011 0.00001 -0.00012 0.00000 -0.00012 -0.00004 0.00002 -0.00002 -0.00010 -0.00002 0.00007 -0.00003 0.00001 -0.00006 0.00000 0.00004 -0.00002 -0.00010 -0.00001 -0.00003 -0.00001 -0.00032 -0.00047 0.00006 -0.00014 0.00008 -0.00010 -0.00003 0.00010 -0.00012 0.00015 -0.00003 0.00000 -0.00005 0.00005 -0.00002 -0.00001 0.00003 -0.00006 -0.00008 0.00012 -0.00019 0.00001 0.00016 -0.00004 0.00002 0.00002 -0.00017 -0.00006 0.00023 -0.00003 -0.00001 0.00004 -0.00007 -0.00022 0.00030 -0.00012 0.00007 0.00005 -0.00003 -0.00011 0.00014 -0.00002 -0.00001 0.00002 -0.00004 0.00011 -0.00007 -0.00001 0.00000 0.00001 -0.00004 -0.00006 0.00011 0.00008 -0.00007 -0.00001 -0.00020 -0.00009 -0.00042 -0.00024 0.00126 0.00087 0.00057 0.00044 0.00013 0.00044 0.00001 0.00031 -0.00020 -0.00009 -0.00008 0.00002 -0.00037 -0.00067 0.00005 -0.00026 0.00037 0.00033 -0.00003 -0.00007 0.00011 0.00002 0.00000 -0.00009 -0.00006 0.00004 -0.00001 0.00008 0.00023 0.00030 0.00004 0.00011 -0.00021 -0.00020 -0.00003 -0.00001 0.00001 -0.00007 0.00015 0.00008 0.00012 0.00012 -0.00003 -0.00003 -0.00017 -0.00002 -0.00024 -0.00009 0.00001 0.00002 -0.00001 0.00000 -0.00013 -0.00014 -0.00006 -0.00007 -0.00012 0.00004 -0.00012 0.00004 0.00015 0.00006 0.00000 -0.00009 0.00001 0.00009 0.00000 0.00008 -0.00001 0.00004 0.00000 0.00005 0.00014 0.00009 -0.00002 -0.00007 -0.00011 0.00014 -0.00002 0.00005 0.00026 -0.00003 0.00001 0.00006 -0.00004 0.00002 0.00003 0.00002 0.00006 0.00003 -0.00006 0.00002 -0.00007 -0.00006 -0.00002 0.00011 0.00002 0.00003 0.00002 0.00007 0.00001 0.00005 0.00001 0.00001 0.00004 -0.00002 0.00005 0.00000 0.00003 -0.00001 0.00004 0.00002 0.00003 -0.00019 0.00001 -0.00005 0.00003 0.00004 -0.00005 0.00004 -0.00007 0.00001 0.00005 0.00006 -0.00006 0.00001 0.00005 0.00002 -0.00007 0.00010 -0.00003 -0.00006 -0.00010 0.00001 0.00010 -0.00011 0.00009 0.00002 0.00006 0.00014 -0.00021 0.00008 0.00002 -0.00010 -0.00003 0.00009 -0.00006 -0.00003 0.00012 -0.00009 0.00009 -0.00001 -0.00007 -0.00008 0.00002 0.00006 -0.00005 0.00008 -0.00003 -0.00004 0.00003 0.00000 0.00007 -0.00002 -0.00005 0.00005 -0.00007 0.00002 -0.00044 -0.00033 0.00051 0.00036 -0.00024 0.00021 0.00059 0.00069 0.00003 -0.00028 -0.00009 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-0.00011 0.00006 0.00003 0.00001 -0.00004 0.00004 -0.00011 0.00007 -0.00029 0.00002 0.00026 -0.00015 0.00011 0.00004 -0.00011 0.00009 0.00002 0.00005 0.00001 -0.00006 -0.00010 -0.00013 0.00023 -0.00015 0.00018 -0.00004 0.00006 -0.00012 0.00007 -0.00010 0.00001 0.00009 -0.00009 0.00019 -0.00010 -0.00005 0.00004 0.00001 0.00002 -0.00008 0.00006 0.00012 -0.00014 0.00001 -0.00063 -0.00042 0.00009 0.00013 0.00102 0.00108 0.00116 0.00113 0.00017 0.00016 -0.00008 -0.00008 0.00007 -0.00009 0.00029 0.00013 -0.00010 -0.00009 -0.00015 -0.00014 0.00010 0.00005 0.00015 0.00010 -0.00029 -0.00010 -0.00012 0.00007 0.00007 -0.00012 0.00013 -0.00006 0.00011 0.00012 0.00007 0.00007 -0.00005 -0.00007 -0.00002 -0.00003 -0.00003 0.00027 0.00001 0.00032 -0.00005 0.00000 -0.00011 -0.00006 0.00001 -0.00006 0.00001 -0.00006 -0.00005 -0.00005 -0.00003 -0.00003 0.00002 -0.00004 -0.00029 -0.00035 0.00017 -0.00012 0.00012 -0.00017 -0.00008 0.00001 -0.00001 0.00008 0.00006 -0.00002 0.00006 -0.00003 0.00005 0.00000 0.00011 0.00006 -0.00014 -0.00010 0.00015 0.00019 3.72050 2.68837 2.66939 2.67054 2.68755 2.66936 2.66435 2.67058 2.67227 2.06614 2.67128 2.06551 2.66558 2.06595 2.67692 2.66993 2.67253 2.66695 2.06906 2.65935 2.06450 2.66491 2.06619 2.66947 2.06833 2.66905 2.06748 2.66296 2.67609 2.06912 2.67334 2.07044 2.67375 2.07017 2.06507 2.06916 2.10958 2.11904 2.11873 2.03285 2.12837 2.14495 2.01929 2.11651 2.06237 2.10846 2.11209 2.06839 2.08560 2.12919 2.07763 2.07836 2.12718 2.14046 2.02674 2.11390 2.14133 2.02396 2.11466 2.11271 2.08533 2.08507 2.05978 2.10915 2.11415 2.07940 2.07818 2.12561 2.07684 2.10530 2.10096 2.08057 2.07819 2.12442 2.06425 2.08023 2.13870 2.11488 2.08781 2.08047 2.10452 2.07936 2.09931 2.10206 2.08468 2.09644 2.05956 2.11164 2.11199 2.08758 2.09704 2.09857 -0.76288 2.46340 -0.50302 2.70733 0.48440 -2.73132 0.72828 -2.49869 -3.07867 0.03850 -0.02643 3.09073 3.06385 -0.07527 0.00746 -3.13166 3.08739 -0.02972 0.02396 -3.09316 -3.07156 0.06431 -0.00279 3.13308 0.01476 -3.14026 -3.12937 -0.00120 -0.01704 3.13797 3.13044 0.00227 -3.08809 0.03828 -0.01861 3.10775 3.08374 -0.05766 0.00977 -3.13162 3.06963 -0.05864 0.01775 -3.11052 -3.06794 0.07103 -0.01032 3.12866 -3.13249 0.01246 0.02438 -3.11386 0.00586 3.13921 -3.13593 -0.00258 -0.01099 3.13372 3.11731 -0.02116 -0.00400 -3.14110 3.14028 0.00318 -3.13573 0.00577 0.00248 -3.13920 -0.01184 3.12984 3.13796 -0.00354 -0.00294 -3.14082 3.13549 -0.00239 0.01055 -3.13476 -3.13556 0.00231 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000237 0.000026 0.006419 0.001506 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.365858e-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 1 2 2 3 3 4 4 5 5 6 7 7 8 8 9 9 10 10 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 19 20 21 16 4 9 5 10 6 7 6 8 22 11 23 11 24 12 13 14 15 25 16 26 17 27 18 28 19 29 20 20 30 21 31 21 32 33 34 1.9688 1.4224 1.4124 1.413 1.4218 1.4126 1.4099 1.4132 1.4142 1.0934 1.4136 1.093 1.4105 1.0933 1.4166 1.4129 1.4143 1.4114 1.0949 1.4073 1.0925 1.4102 1.0934 1.4126 1.0945 1.4123 1.0941 1.4092 1.4161 1.0949 1.4146 1.0956 1.4149 1.0955 1.0928 1.0949 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-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 = -0.0001|-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 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 4 5 2 2 6 3 3 6 4 4 5 4 4 11 5 5 11 2 2 12 3 3 14 7 7 8 9 9 16 9 9 17 10 10 18 10 10 19 1 1 12 13 13 20 14 14 21 15 15 21 16 16 17 18 18 19 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 9 10 6 7 7 6 8 8 5 22 22 11 23 23 11 24 24 12 13 13 14 15 15 8 25 25 16 26 26 17 27 27 18 28 28 19 29 29 12 20 20 20 30 30 21 31 31 21 32 32 17 33 33 19 34 34 120.8866 121.4501 121.3906 116.485 121.9403 122.9004 115.701 121.259 118.1755 120.7965 121.0128 118.5072 119.5022 121.9904 119.0378 119.0806 121.8808 122.6368 116.1301 121.1136 122.7059 115.9633 121.1463 121.0576 119.4741 119.4637 118.0227 120.8405 121.1309 119.1378 119.0703 121.7919 119.0 120.6328 120.3629 119.2165 119.061 121.7223 118.2697 119.1956 122.5344 121.1794 119.6219 119.197 120.585 119.1275 120.2872 120.4418 119.4412 120.1165 118.0025 120.9928 121.0046 119.6022 120.1591 120.2383 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 4 4 10 10 5 5 2 2 7 7 2 2 6 6 3 3 8 8 3 3 6 6 4 4 23 23 5 5 24 24 2 2 13 13 2 2 12 12 3 3 15 15 3 3 14 14 9 9 26 26 9 9 27 27 10 10 28 28 10 10 29 29 1 1 12 12 13 13 30 30 14 14 31 31 15 15 32 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 4 4 9 9 5 5 10 10 6 6 6 6 7 7 7 7 6 6 6 6 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 6 7 12 13 6 8 14 15 5 22 5 22 11 23 11 23 4 22 4 22 11 24 11 24 8 25 8 25 7 25 7 25 16 26 16 26 17 27 17 27 18 28 18 28 19 29 19 29 1 20 1 20 20 30 20 30 21 31 21 31 21 32 21 32 17 33 17 33 16 33 16 33 19 34 19 34 18 34 18 -43.6735 141.1666 -28.8261 155.1116 27.6959 -156.5547 41.6607 -143.2293 -176.4044 2.1965 -1.5101 177.0908 175.5417 -4.3076 0.4106 -179.4387 176.9 -1.6978 1.3809 -177.2168 -175.9934 3.6818 -0.1683 179.5069 0.862 -179.918 -179.2927 -0.0727 -0.9806 179.7993 179.3537 0.1336 -176.9411 2.1864 -1.0707 178.0569 176.6882 -3.2997 0.5612 -179.4267 175.8786 -3.3753 1.0163 -178.2377 -175.7773 4.0699 -0.5849 179.2623 -179.479 0.7171 1.3962 -178.4077 0.3387 179.8663 -179.6738 -0.1462 -0.6311 179.5513 178.6249 -1.1926 -0.2391 -179.9652 179.9179 0.1918 -179.6593 0.3303 0.1428 -179.8676 -0.6822 179.3282 179.7882 -0.2014 -0.1713 -179.956 179.6441 -0.1406 0.6127 -179.6028 -179.663 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 328.09539999999976 AuxInfo=1/0/N:21,18,19,17,11,20,14,15,13,8,7,12,6,16,10,9,5,4,1,3,2/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:34BrOOC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s2;s3;s4s5;s4;s5;s2;s3;s7s8;s9;s9;s10;s10;s1s12;s13;s14;s15;s16s17;s18s19;s6;s7;s8;s11;s12;s13;s14;s15;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.238982 0.000000 6.550557 4.773732 0.000000 5.478761 1.360980 3.658670 0.000000 6.147144 3.640569 1.384931 2.395358 0.000000 5.423666 2.386938 2.386919 1.394902 1.383092 0.000000 6.248564 2.386477 4.150738 1.394830 2.765807 2.415949 0.000000 6.846219 4.150764 2.386782 2.789784 1.383259 2.416114 2.415873 0.000000 4.144772 1.384899 5.088615 2.349975 4.188739 2.858657 3.515374 4.949021 0.000000 5.794989 5.080133 1.360718 4.189313 2.349883 2.845374 4.932913 3.494451 5.020476 0.000000 6.889811 3.658333 3.658488 2.415994 2.395385 2.789785 1.394824 1.394778 4.673598 4.654479 0.000000 2.856395 2.386678 5.053855 2.845092 4.247559 3.144704 3.814361 4.959174 1.383085 4.775843 4.774702 0.000000 4.680074 2.386802 5.912809 3.494592 5.188179 3.815022 4.726392 6.095149 1.383132 5.719240 5.899798 2.416048 0.000000 4.650035 5.053610 2.386722 4.258803 2.858390 3.144509 4.959178 3.814770 4.773784 1.395040 4.774990 4.156889 5.596161 0.000000 6.462547 5.912390 2.386409 5.197974 3.515290 3.814560 6.094650 4.726334 5.718335 1.394885 5.899553 5.596544 6.129995 2.416117 0.000000 1.890321 3.658517 5.867670 4.189107 5.303181 4.259101 5.197810 6.137490 2.395353 5.287910 6.089000 1.394948 2.789754 4.502160 5.899915 0.000000 4.161490 3.658439 6.621765 4.654536 6.082548 4.775330 5.899544 7.086884 2.395264 6.153206 7.005950 2.789771 1.394728 5.857130 6.408099 2.416013 0.000000 4.224680 5.866654 3.658403 5.309619 4.201588 4.258337 6.137069 5.198097 5.278845 2.416098 6.089079 4.501492 5.898316 1.394879 2.789797 4.407299 5.826733 0.000000 6.163411 6.620816 3.658308 6.088835 4.673419 4.774606 7.086271 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4.345138 0.000000 4.167116 4.679370 2.752727 3.889772 2.843002 2.850624 4.724736 3.892714 4.458187 2.185312 4.712539 3.586684 5.641404 1.094515 3.452649 4.225395 6.051187 2.180964 3.926695 5.455879 3.447795 2.682090 5.658311 4.388413 5.654000 2.847541 6.430350 0.000000 8.036897 6.791523 2.586604 5.853777 3.854185 4.494781 6.563300 4.836330 7.024893 2.165435 6.113126 6.892820 7.860936 3.441874 1.094071 7.615020 8.500042 3.923139 2.194683 8.397571 3.455276 4.218937 7.631849 4.815765 6.948508 6.525855 8.203505 4.342134 0.000000 5.099073 4.566852 8.315407 5.816821 7.572031 6.172170 6.955582 8.498390 3.427026 7.959336 8.217421 3.926567 2.171152 7.365318 8.650362 3.414972 1.094943 7.506522 8.771112 2.171896 8.225572 5.570168 6.986792 9.554182 9.122696 5.018785 2.527516 7.078834 9.281789 0.000000 3.890919 6.426185 4.650284 6.002399 5.127079 4.934382 7.054544 6.315158 5.744170 3.426225 7.177650 4.702858 6.547896 2.168573 3.924967 4.590278 6.450806 1.095637 3.441604 5.543582 2.182868 4.294349 7.932910 6.733669 8.145164 4.365883 7.452301 2.499307 5.018678 7.311499 0.000000 7.911013 8.127265 4.571730 7.457539 5.773157 6.063495 8.426769 6.958897 7.934538 3.427251 8.191418 7.559832 8.567437 3.927852 2.171590 7.846218 8.818836 3.440274 1.095493 8.479887 2.181198 5.418509 9.472853 7.037550 9.116256 7.339952 9.061965 5.022138 2.526183 9.490947 4.350706 0.000000 3.034702 5.333668 8.109329 6.241019 7.555283 6.310083 7.420826 8.570935 3.924158 7.485305 8.501545 3.457440 3.454300 6.509577 8.245556 2.183084 2.189500 6.359039 8.123502 1.092785 7.224747 5.637801 7.627357 9.536426 9.442548 4.358158 4.370520 6.147745 9.102137 2.513241 5.834740 8.916152 0.000000 6.146095 7.972658 5.330981 7.514056 6.250765 6.231032 8.621858 7.530964 7.394981 3.913108 8.613601 6.661361 7.988180 3.446590 3.445840 6.557535 7.893081 2.180921 2.182049 7.202479 1.094943 5.445681 9.593794 7.789520 9.600555 6.485300 8.723449 4.351105 4.363890 8.576199 2.517291 2.516014 7.412127 0.000000 0.2669579 0.1846817 0.1304792 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= 236 236 236 236 236 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 11476 NPrTT= 58776 LenC2= 10249 LenP2D= 32978. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 237 RedAO= T EigKep= 7.13D-04 NBF= 237 NBsUse= 237 1.00D-06 EigRej= -1.00D+00 NBFU= 237 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= 235 235 235 235 235 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -856.073634238985 -856.162561097324 -0.088926858339 -856.331789946832 -0.169228849507 -856.004982499014 0.326807447817 -856.348401434607 -0.343418935593 -856.383745737575 -0.035344302968 -856.384021498709 -0.000275761134 -856.384033950725 -0.000012452015 -856.384034239733 -0.000000289009 -856.384034687257 -0.000000447523 -856.384034696198 -0.000000008941 -856.384034698873 -0.000000002675 -856.384034699133 -0.000000000260 -856.384034699158 -0.000000000025 -856.384034699145 0.000000000013 -856.384034699 15 8.446828042949e+02 -5.027543177487e+03 1.807057141654e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=404649666. IVT= 190443 IEndB= 190443 NGot= 4160749568 MDV= 3762840420 LenX= 3762840420 LenY= 3762783810 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= 28203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 2.77383710e-01 2.86331156e-01 1.95356625e-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 8 8 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 -0.003935317 0.012045375 -0.022669068 0.031777352 -0.016469556 0.016396069 -0.027879168 -0.027906403 0.012786541 -0.026031767 -0.005010024 -0.010217585 -0.001480743 0.002867848 -0.000949259 0.010401208 0.006250920 0.011635958 0.013514463 -0.014398789 -0.005093551 -0.016122304 -0.014528515 -0.010437893 -0.002362588 -0.002815512 0.003436675 0.006175447 0.025575617 -0.002715641 -0.001209034 -0.005493982 0.000714241 -0.004277023 0.008240058 -0.025128254 0.009533338 -0.001349664 0.020264692 0.005671842 0.001912875 -0.015991631 -0.008670591 -0.003824117 0.013847282 0.002394202 -0.008172957 0.013298787 0.003916693 0.000580094 0.003974255 0.002383710 0.001920458 -0.006944838 -0.003396929 0.005551490 0.004291496 0.006908864 0.019164754 -0.000592168 0.002486280 0.015643357 -0.001001358 0.000613807 0.005356401 0.000896497 0.006043482 -0.001201445 -0.000241153 -0.005948221 0.001978744 -0.000737386 -0.000709177 -0.004613262 -0.003056163 -0.003296542 -0.003893811 -0.001776608 -0.001042462 -0.005162765 0.003553884 0.001093789 -0.006533752 -0.001806085 -0.002029606 -0.004840976 0.003879663 0.002631448 0.003010871 0.003818329 0.003079395 0.001326879 -0.005365626 -0.002095116 0.003455868 0.004889580 0.000663664 0.004945758 -0.002222337 0.001197604 0.006388162 -0.000737348 0.031777352 0.009970636 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -856.406843066290 -856.407292343841 -0.000449277551 -856.407288698827 0.000003645014 -856.407295477627 -0.000006778800 -856.407295723882 -0.000000246256 -856.407295818139 -0.000000094256 -856.407295821425 -0.000000003286 -856.407295821799 -0.000000000374 -856.407295821819 -0.000000000021 -856.407295821863 -0.000000000044 -856.407295822 10 8.432494820526e+02 -4.912786264009e+03 1.750521658684e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=404649666. IVT= 190443 IEndB= 190443 NGot= 4160749568 MDV= 3762840420 LenX= 3762840420 LenY= 3762783810 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= 28203 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.815049 -18.809029 -9.987558 -9.981613 -9.981540 -9.974202 -9.974128 -9.929481 -9.928967 -9.925492 -9.922152 -9.921692 -9.920052 -9.915859 -9.915728 -9.915382 -9.914206 -9.913591 -9.913043 -9.910781 -0.996436 -0.989891 -0.809906 -0.794337 -0.780221 -0.755525 -0.711518 -0.698038 -0.692455 -0.685444 -0.678304 -0.663107 -0.597742 -0.584318 -0.564679 -0.557994 -0.542663 -0.532486 -0.507614 -0.489395 -0.468630 -0.454120 -0.446634 -0.440939 -0.431801 -0.421226 -0.410190 -0.402162 -0.400835 -0.389640 -0.384757 -0.374519 -0.368486 -0.359582 -0.355638 -0.347373 -0.340167 -0.338065 -0.330251 -0.323132 -0.316949 -0.313123 -0.302002 -0.289178 -0.276468 -0.261189 -0.245719 -0.236494 -0.233129 -0.228315 -0.208787 -0.198589 -0.063520 -0.055980 -0.054803 -0.049284 -0.045115 -0.038920 -0.030419 0.031002 0.041460 0.050495 0.053589 0.070459 0.077686 0.085240 0.090275 0.098391 0.113419 0.119469 0.124810 0.130165 0.132374 0.134752 0.140899 0.143848 0.147680 0.152773 0.161258 0.173063 0.183222 0.188200 0.197939 0.200820 0.206454 0.215158 0.219455 0.239125 0.244652 0.252820 0.257126 0.266563 0.267522 0.273660 0.284150 0.285541 0.286798 0.293499 0.302728 0.313868 0.323645 0.329731 0.333924 0.339935 0.343458 0.347421 0.349144 0.349699 0.353730 0.356808 0.359263 0.366551 0.370146 0.373511 0.376939 0.379606 0.384607 0.389818 0.396352 0.399138 0.402708 0.403262 0.408172 0.416920 0.422868 0.427076 0.429209 0.434162 0.436624 0.447884 0.451909 0.459286 0.472758 0.478755 0.488899 0.505728 0.520156 0.523850 0.534764 0.536570 0.576407 0.581179 0.594860 0.597753 0.599573 0.606623 0.611899 0.621149 0.628889 0.631810 0.638140 0.652921 0.667792 0.697215 0.698961 0.708262 0.720259 0.735065 0.756906 0.785159 0.860701 0.872682 0.890823 0.897813 0.900733 0.908209 0.910038 0.919491 0.927055 0.947609 0.955821 0.969087 0.972539 1.003615 1.008493 1.029270 1.041942 1.063902 1.076704 1.100725 1.119231 1.135650 1.165855 1.171038 1.176298 1.231001 1.249469 1.276119 1.299304 1.321078 1.363257 1.444665 1.461120 1.484514 1.762753 1.831291 7.520024 22.248239 22.280712 22.303115 22.500297 22.512456 22.517091 22.532464 22.545891 22.554448 22.623027 22.626460 22.635301 22.651266 22.669059 22.679220 22.753007 22.760806 22.764167 41.550970 41.583202 29.115384 29.115379 15.957077 15.956906 15.956867 15.957342 15.957022 15.953459 15.956199 15.955147 15.956092 15.954507 15.952987 15.956059 15.955644 15.955021 15.954479 15.954420 15.954668 15.956205 2.545659 2.552646 1.416408 1.540019 1.546707 0.971772 1.711672 1.690631 1.580566 1.618232 1.611255 1.757004 1.686590 1.671289 1.463692 1.520495 1.543530 1.613106 1.420153 1.384947 1.160556 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1.356484 1.892360 1.795087 1.908429 2.255832 2.223572 2.020847 2.097714 2.019693 2.233242 2.168440 2.092526 3.188227 3.329007 2.835185 2.055134 2.277470 2.091209 1.863974 1.804523 2.257335 2.095254 2.502998 2.840667 2.656484 2.090066 2.340801 2.359922 2.730372 2.740364 2.649232 2.791757 2.840573 2.885126 2.797264 2.898077 2.957852 2.939950 2.918236 2.887539 2.872798 2.904480 2.857713 2.983018 3.002155 3.065533 3.048480 2.746623 2.663427 2.658604 2.702995 2.770827 2.638060 2.699344 2.655363 2.852169 2.846217 2.693893 2.753023 2.902776 2.935883 2.905036 5.467874 5.545306 3.381710 57.402792 57.406131 57.407297 57.400043 57.407601 57.402967 57.403630 57.404413 57.406172 57.392670 57.393450 57.393784 57.394812 57.398059 57.401448 57.382167 57.382717 57.381943 105.841064 105.839012 8.432494820526D+02 PT3519.900S 2017-06-16T22:46:23.000+02:00 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 Br O O C C C C C C C C C C C C C C C C 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-0.04037 -0.05795 0.03619 0.04256 0.11295 0.08433 -0.00511 0.00863 0.00651 -0.00071 0.00213 -0.00486 0.00545 -0.00798 -0.00528 -0.01040 -0.02801 -0.03790 -0.01471 -0.01132 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.21419 0.78526 1.34241 1.23242 1.08525 0.53921 0.43446 0.31362 0.02674 0.02149 0.01374 1.13227 0.85940 0.94004 0.90919 1.06565 1.11009 1.27283 0.27153 0.29740 0.44540 1.13227 0.85941 0.93959 0.90814 1.14132 1.00035 1.30815 0.34743 0.19902 0.47053 1.17446 0.81397 0.77367 0.33045 0.76510 0.94296 0.81918 -0.00137 -0.10072 0.13000 1.17447 0.81399 0.77541 0.32047 0.82307 0.86999 0.83307 -0.00734 -0.09885 0.13412 1.17425 0.81407 0.74361 0.52898 0.89074 0.93815 0.83147 0.08196 0.23035 0.26527 1.17433 0.81412 0.74791 0.56156 0.92995 0.89904 0.80398 0.11829 0.13808 0.22301 1.17433 0.81411 0.74774 0.56580 0.94067 0.88595 0.80573 0.16144 0.08224 0.23108 1.17448 0.81402 0.77768 0.30902 0.85545 0.75983 0.91069 0.05921 0.02089 -0.03283 1.17447 0.81402 0.77493 0.32270 0.89895 0.73819 0.89086 0.06946 -0.04477 0.02505 1.17442 0.81416 0.75754 0.51583 0.90354 0.92452 0.77439 -0.06398 0.13331 0.22775 1.17431 0.81406 0.75032 0.51261 0.88285 0.87668 0.88364 0.20490 0.04899 0.14696 1.17434 0.81412 0.75006 0.55262 0.84645 0.89344 0.88938 0.14496 0.12523 0.19434 1.17434 0.81410 0.75159 0.51978 0.85944 0.92270 0.84766 0.19775 0.06311 0.19321 1.17436 0.81411 0.75144 0.55069 0.85395 0.92305 0.84701 0.20552 0.05861 0.20447 1.17455 0.81396 0.74990 0.66620 0.87642 0.85441 0.78606 0.12243 0.06666 0.05397 1.17443 0.81416 0.75874 0.51360 0.85202 0.87343 0.87546 0.18737 0.02606 0.10382 1.17443 0.81413 0.75725 0.52703 0.84336 0.91231 0.84449 0.15306 0.00760 0.15939 1.17443 0.81417 0.75759 0.51723 0.84399 0.91422 0.84232 0.16541 0.00149 0.16312 1.17437 0.81413 0.75321 0.53218 0.84761 0.90999 0.86315 0.13384 0.17633 0.02836 1.17441 0.81419 0.75396 0.53360 0.83332 0.93936 0.83474 0.11210 0.15055 0.10932 0.50859 0.17888 0.51091 0.22754 0.51088 0.22772 0.51495 0.25129 0.50920 0.20617 0.51052 0.22624 0.51294 0.22916 0.51142 0.23043 0.51420 0.24784 0.51444 0.24988 0.51546 0.25380 0.51188 0.23433 0.51529 0.25258 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 Br O O 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 -0.008787 -0.303789 -0.306201 0.352291 0.361587 -0.498860 -0.410283 -0.409090 0.351554 0.336161 -0.161495 -0.295309 -0.384936 -0.343680 -0.383208 -0.164568 -0.179103 -0.193054 -0.193967 -0.233167 -0.255547 0.312532 0.261545 0.261402 0.233757 0.284624 0.263243 0.257894 0.258147 0.237959 0.235684 0.230746 0.253787 0.232128 0.00000 1.43691953e-01 1.56039612e-01 3.69669839e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3652 0.3966 0.9396 1.0833 -125.7890 -119.0149 -131.0828 0.3808 4.1339 6.1553 -0.4934 6.2807 -5.7873 0.3808 4.1339 6.1553 -44.6537 -93.5040 83.5140 -45.9603 -0.2586 83.2879 -25.4386 -24.3233 9.8817 -6.4228 -5227.9749 -3396.1426 -1041.9220 21.7211 224.5929 -108.8529 298.4845 192.9206 197.0318 -1411.9977 -1028.8515 -814.4250 185.6138 55.2336 -40.5454 0 -856.4072958 6.402E-9 5.463E-5 -0.3668408,4.6695428,-4.3027019,0.2831028,3.073458,4.5762945 C01 [X(C18H13Br1O2)] 0.143692 0.1560396 0.3696698 @ 0.000003899 -0.000001793 0.000002852 0.000125839 -0.000046461 0.000061576 -0.000139956 -0.000199322 0.000017142 -0.000173185 0.000030611 -0.000047604 0.000095046 -0.000106862 -0.000016420 0.000055890 0.000003346 0.000012227 -0.000014078 0.000005385 0.000026486 -0.000001988 0.000089296 0.000034097 0.000020654 0.000075982 -0.000023392 0.000030076 0.000324126 0.000005104 0.000028535 -0.000062048 -0.000018789 -0.000006549 -0.000043527 0.000041395 -0.000042383 -0.000014927 -0.000039541 -0.000001484 -0.000048667 0.000017665 0.000023688 -0.000099228 -0.000032183 -0.000003564 0.000016015 -0.000032043 0.000040489 0.000036690 0.000020056 0.000022403 -0.000005290 -0.000043210 0.000011233 0.000047764 0.000013127 -0.000013895 -0.000019888 -0.000010643 -0.000041560 -0.000027455 0.000020111 -0.000007134 -0.000006947 0.000008920 0.000010198 0.000003844 0.000013874 0.000000313 -0.000010982 0.000008115 0.000000065 0.000007165 0.000019325 0.000008187 0.000010279 -0.000009963 0.000009002 0.000012672 0.000002790 -0.000018559 -0.000002600 -0.000007964 -0.000003909 0.000015692 0.000004640 -0.000007764 0.000001931 -0.000010830 -0.000008717 0.000004804 0.000005801 -0.000000906 -0.000000280 -0.000015052 -0.000003428 0.000008950 -0.000012983 0.000003543 0.000001726 -0.000014686 328.09539999999976 AuxInfo=1/0/N:21,18,19,17,11,20,14,15,13,8,7,12,6,16,10,9,5,4,1,3,2/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:34BrOOC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s2;s3;s4s5;s4;s5;s2;s3;s7s8;s9;s9;s10;s10;s1s12;s13;s14;s15;s16s17;s18s19;s6;s7;s8;s11;s12;s13;s14;s15;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000090279 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C18H13BrO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 328.09539999999976 0 1 AuxInfo=1/0/N:21,18,19,17,11,20,14,15,13,8,7,12,6,16,10,9,5,4,1,3,2/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:34BrOOC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s2;s3;s4s5;s4;s5;s2;s3;s7s8;s9;s9;s10;s10;s1s12;s13;s14;s15;s16s17;s18s19;s6;s7;s8;s11;s12;s13;s14;s15;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27080.inp" -scrdir="/scratch/" chk=000090279-Freq.chk nprocshared=8 mem=31GB #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 000090279 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 79 16 16 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000344 0.000066 0.048521 0.015034 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.585907e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1462.6078008919 237 551 237 72 72 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 34 34 34 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 328.09539999999976 AuxInfo=1/0/N:21,18,19,17,11,20,14,15,13,8,7,12,6,16,10,9,5,4,1,3,2/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:34BrOOC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s2;s3;s4s5;s4;s5;s2;s3;s7s8;s9;s9;s10;s10;s1s12;s13;s14;s15;s16s17;s18s19;s6;s7;s8;s11;s12;s13;s14;s15;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.391789 0.000000 6.724162 4.949831 0.000000 5.665227 1.422402 3.744036 0.000000 6.318848 3.741960 1.412980 2.424432 0.000000 5.467259 2.472241 2.482513 1.412637 1.413189 0.000000 6.662579 2.408273 4.235861 1.409906 2.826411 2.467938 0.000000 7.233053 4.233977 2.393643 2.814416 1.414173 2.463951 2.458688 0.000000 4.235379 1.412442 5.398249 2.465944 4.395798 3.020296 3.626613 5.154303 0.000000 6.062320 5.336703 1.421819 4.374509 2.472751 2.978446 5.177995 3.686932 5.424063 0.000000 7.379446 3.702672 3.691502 2.426626 2.434315 2.832252 1.413595 1.410524 4.832206 4.883147 0.000000 2.912207 2.481898 5.208426 2.968152 4.362542 3.160204 4.084136 5.198839 1.416576 5.026367 5.073944 0.000000 4.776874 2.397731 6.540008 3.681439 5.620988 4.210389 4.795977 6.426071 1.412908 6.454969 6.068439 2.464038 0.000000 4.778111 5.203672 2.488927 4.423122 3.044837 3.162810 5.344901 4.256229 4.980729 1.414273 5.260775 4.253911 6.031135 0.000000 7.044582 6.402691 2.402217 5.529727 3.636640 4.120312 6.365948 4.788097 6.454992 1.411383 6.037443 6.151873 7.316380 2.461099 0.000000 1.968777 3.737876 6.226246 4.357319 5.572195 4.405894 5.488902 6.507693 2.420805 5.772191 6.462551 1.407274 2.808128 4.789541 6.765618 0.000000 4.245305 3.694716 7.369625 4.873152 6.598478 5.210118 6.035841 7.517018 2.434178 7.043715 7.263850 2.831627 1.410182 6.407496 7.835460 2.421797 0.000000 4.657433 6.177765 3.758785 5.609038 4.425262 4.385292 6.645025 5.666176 5.688526 2.435751 6.654574 4.842238 6.541166 1.412640 2.829354 4.989680 6.638030 0.000000 6.954346 7.215916 3.703032 6.515999 4.850793 5.118717 7.488704 6.073962 7.013828 2.435704 7.281676 6.567749 7.742124 2.832371 1.412338 6.903414 8.024176 2.445535 0.000000 2.927194 4.241014 7.248072 5.168732 6.596870 5.311080 6.348892 7.572818 2.831403 6.752722 7.455037 2.469661 2.462080 5.869957 7.593032 1.409173 1.416135 5.930555 7.636653 0.000000 5.866943 7.119590 4.236333 6.553634 5.173906 5.231815 7.613691 6.447109 6.675358 2.818172 7.551631 5.997064 7.387010 2.455662 2.453918 6.101886 7.463702 1.414618 1.414929 6.860726 0.000000 5.007102 2.727523 2.755502 2.184615 2.187402 1.093360 3.456483 3.456643 2.820527 2.729135 3.924960 2.888955 3.824367 2.764137 3.709559 3.909557 4.646474 3.750105 4.493832 4.700187 4.513538 0.000000 7.079160 2.603800 5.328776 2.168024 3.919175 3.447954 1.093019 3.458297 3.853474 6.248252 2.197736 4.455199 4.867942 6.341026 7.436342 5.811927 6.134403 7.601345 8.533932 6.558068 8.610743 4.345049 0.000000 8.015416 5.327044 2.578940 3.907412 2.167477 3.443363 3.458264 1.093250 6.224407 3.938115 2.194005 6.187453 7.501891 4.648089 4.895425 7.453521 8.566645 6.027707 6.218411 8.565226 6.704271 4.345845 4.378254 0.000000 8.264297 4.577580 4.561131 3.420153 3.426472 3.927157 2.172596 2.169726 5.758964 5.824838 1.094913 6.013440 6.965819 6.230225 6.947221 7.398531 8.184657 7.634097 8.226769 8.395802 8.531858 5.019769 2.531517 2.526610 0.000000 3.012544 2.750203 4.596039 2.714776 3.740725 2.784926 3.653277 4.476194 2.187921 4.514608 4.431405 1.092498 3.455091 3.701980 5.774785 2.182584 3.923879 4.471414 6.289385 3.458285 5.738007 2.766644 4.150227 5.398727 5.343854 0.000000 5.869924 2.585944 6.951697 3.938542 5.984364 4.598134 4.923414 6.695182 2.166335 6.997560 6.233000 3.444387 1.093377 6.759873 7.784864 3.901277 2.192876 7.341120 8.296214 3.460990 8.090996 4.299820 4.877484 7.775046 7.071188 4.345138 0.000000 4.167117 4.679371 2.752727 3.889772 2.843002 2.850625 4.724737 3.892714 4.458188 2.185312 4.712539 3.586684 5.641405 1.094515 3.452650 4.225395 6.051188 2.180963 3.926695 5.455880 3.447794 2.682091 5.658311 4.388413 5.654000 2.847541 6.430351 0.000000 8.036898 6.791524 2.586604 5.853777 3.854185 4.494781 6.563299 4.836330 7.024894 2.165434 6.113126 6.892820 7.860937 3.441875 1.094071 7.615020 8.500042 3.923139 2.194683 8.397572 3.455277 4.218937 7.631848 4.815764 6.948507 6.525855 8.203506 4.342134 0.000000 5.099073 4.566852 8.315407 5.816822 7.572031 6.172171 6.955582 8.498391 3.427025 7.959336 8.217421 3.926567 2.171152 7.365318 8.650362 3.414972 1.094943 7.506522 8.771112 2.171897 8.225572 5.570168 6.986792 9.554182 9.122696 5.018785 2.527517 7.078834 9.281789 0.000000 3.890919 6.426186 4.650284 6.002399 5.127079 4.934383 7.054545 6.315158 5.744171 3.426225 7.177651 4.702858 6.547897 2.168574 3.924968 4.590278 6.450807 1.095637 3.441604 5.543583 2.182868 4.294350 7.932911 6.733669 8.145164 4.365884 7.452302 2.499307 5.018678 7.311499 0.000000 7.911013 8.127266 4.571730 7.457539 5.773157 6.063495 8.426768 6.958897 7.934538 3.427251 8.191418 7.559831 8.567437 3.927852 2.171590 7.846217 8.818836 3.440274 1.095493 8.479887 2.181199 5.418508 9.472852 7.037549 9.116256 7.339951 9.061965 5.022137 2.526183 9.490947 4.350706 0.000000 3.034702 5.333668 8.109329 6.241019 7.555282 6.310083 7.420826 8.570935 3.924157 7.485306 8.501545 3.457440 3.454300 6.509577 8.245557 2.183083 2.189500 6.359039 8.123502 1.092786 7.224747 5.637801 7.627356 9.536426 9.442547 4.358158 4.370520 6.147745 9.102137 2.513241 5.834740 8.916152 0.000000 6.146096 7.972658 5.330981 7.514056 6.250765 6.231032 8.621858 7.530964 7.394981 3.913108 8.613601 6.661361 7.988181 3.446591 3.445840 6.557535 7.893082 2.180921 2.182049 7.202480 1.094943 5.445681 9.593794 7.789520 9.600554 6.485301 8.723450 4.351105 4.363890 8.576199 2.517291 2.516014 7.412127 0.000000 C18H13BrO2 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 0 328.09539999999976 AuxInfo=1/0/N:21,18,19,17,11,20,14,15,13,8,7,12,6,16,10,9,5,4,1,3,2/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:34BrOOC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s2;s3;s4s5;s4;s5;s2;s3;s7s8;s9;s9;s10;s10;s1s12;s13;s14;s15;s16s17;s18s19;s6;s7;s8;s11;s12;s13;s14;s15;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2669579 0.1846817 0.1304792 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= 11476 NPrTT= 58776 LenC2= 10249 LenP2D= 32978. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 237 RedAO= T EigKep= 7.13D-04 NBF= 237 NBsUse= 237 1.00D-06 EigRej= -1.00D+00 NBFU= 237 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= 235 235 235 235 235 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -856.121828504475 -856.184900175271 -0.063071670796 -856.347176625938 -0.162276450667 -855.952931272249 0.394245353689 -856.364408720434 -0.411477448185 -856.406994178078 -0.042585457644 -856.407334411303 -0.000340233225 -856.407350720020 -0.000016308717 -856.407351571273 -0.000000851253 -856.407352624636 -0.000001053363 -856.407352642810 -0.000000018174 -856.407352646354 -0.000000003544 -856.407352646740 -0.000000000386 -856.407352646759 -0.000000000019 -856.407352646764 -0.000000000005 -856.407352647 15 8.432491792705e+02 -4.912785618408e+03 1.750521285599e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=404650054. IVT= 190831 IEndB= 190831 NGot= 4160749568 MDV= 3762840032 LenX= 3762840032 LenY= 3762783422 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= 28203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 4160748987 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=404469546. 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= 28203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 104 vectors produced by pass 0 Test12= 1.19D-14 1.00D-09 XBig12= 5.06D+02 9.40D+00. AX will form 104 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.19D-14 1.00D-09 XBig12= 1.18D+02 2.14D+00. 102 vectors produced by pass 2 Test12= 1.19D-14 1.00D-09 XBig12= 5.92D-01 6.43D-02. 102 vectors produced by pass 3 Test12= 1.19D-14 1.00D-09 XBig12= 4.05D-04 1.32D-03. 85 vectors produced by pass 4 Test12= 1.19D-14 1.00D-09 XBig12= 9.54D-08 2.91D-05. 12 vectors produced by pass 5 Test12= 1.19D-14 1.00D-09 XBig12= 1.11D-11 3.33D-07. 3 vectors produced by pass 6 Test12= 1.19D-14 1.00D-09 XBig12= 2.38D-15 7.23D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 510 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 214.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 228.375 21.062 254.323 -19.233 -7.937 161.400 414.409 55.305 476.155 -38.655 -8.783 313.209 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2255S 2017-06-16T22:51:37.000+02:00 -18.81505 -18.80903 -9.98757 -9.98162 -9.98155 -9.97422 -9.97413 -9.92950 -9.92898 -9.92550 -9.92215 -9.92170 -9.92006 -9.91586 -9.91572 -9.91538 -9.91421 -9.91359 -9.91304 -9.91077 -0.99644 -0.98990 -0.80992 -0.79434 -0.78022 -0.75553 -0.71152 -0.69804 -0.69246 -0.68544 -0.67831 -0.66311 -0.59774 -0.58432 -0.56468 -0.55799 -0.54266 -0.53249 -0.50762 -0.48940 -0.46864 -0.45412 -0.44663 -0.44094 -0.43180 -0.42123 -0.41019 -0.40216 -0.40083 -0.38964 -0.38476 -0.37452 -0.36849 -0.35958 -0.35564 -0.34738 -0.34017 -0.33807 -0.33025 -0.32313 -0.31695 -0.31312 -0.30200 -0.28918 -0.27647 -0.26119 -0.24572 -0.23650 -0.23313 -0.22832 -0.20879 -0.19859 -0.06353 -0.05599 -0.05481 -0.04928 -0.04511 -0.03892 -0.03042 0.03098 0.04153 0.05048 0.05358 0.07046 0.07769 0.08524 0.09028 0.09839 0.11341 0.11947 0.12479 0.13016 0.13237 0.13475 0.14091 0.14384 0.14767 0.15277 0.16125 0.17307 0.18322 0.18818 0.19791 0.20081 0.20645 0.21515 0.21942 0.23912 0.24463 0.25281 0.25712 0.26652 0.26752 0.27365 0.28414 0.28553 0.28677 0.29350 0.30270 0.31385 0.32365 0.32972 0.33389 0.33993 0.34344 0.34741 0.34914 0.34970 0.35373 0.35682 0.35928 0.36654 0.37013 0.37351 0.37693 0.37960 0.38460 0.38982 0.39634 0.39912 0.40270 0.40323 0.40816 0.41690 0.42287 0.42707 0.42919 0.43417 0.43662 0.44787 0.45191 0.45926 0.47277 0.47876 0.48890 0.50572 0.52015 0.52385 0.53475 0.53656 0.57640 0.58117 0.59484 0.59776 0.59957 0.60662 0.61189 0.62113 0.62887 0.63180 0.63813 0.65289 0.66775 0.69716 0.69895 0.70826 0.72025 0.73508 0.75696 0.78518 0.86070 0.87267 0.89080 0.89782 0.90073 0.90821 0.91004 0.91949 0.92706 0.94761 0.95583 0.96908 0.97254 1.00363 1.00849 1.02928 1.04192 1.06385 1.07665 1.10072 1.11921 1.13567 1.16584 1.17106 1.17629 1.23100 1.24944 1.27611 1.29931 1.32108 1.36321 1.44466 1.46111 1.48450 1.76275 1.83129 7.52002 22.24823 22.28071 22.30311 22.50029 22.51246 22.51709 22.53245 22.54589 22.55445 22.62302 22.62646 22.63530 22.65126 22.66905 22.67921 22.75300 22.76080 22.76417 41.55097 41.58320 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 Br O O 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 -0.008765 -0.303720 -0.306256 0.352016 0.361814 -0.498920 -0.410233 -0.409161 0.351426 0.336359 -0.161427 -0.295156 -0.384981 -0.343919 -0.383250 -0.164621 -0.179010 -0.192824 -0.193981 -0.233181 -0.255591 0.312528 0.261572 0.261425 0.233741 0.284586 0.263298 0.257961 0.258096 0.237926 0.235568 0.230733 0.253791 0.232161 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 Br O O C C C C C C C C C C C C C C C C C C -0.008765 -0.303720 -0.306256 0.352016 0.361814 -0.186391 -0.148661 -0.147736 0.351426 0.336359 0.072313 -0.010571 -0.121683 -0.085959 -0.125154 -0.164621 0.058916 0.042745 0.036751 0.020610 -0.023430 0.00000 -1.13854321e-01 -2.60408444e-02 4.09813007e-01 2.28375243e+02 2.10620394e+01 2.54323477e+02 -1.92333647e+01 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