Gaussian 09 GINC-KIMIK2032 CBGUSER 000230405 EM64L-G09RevD.01 4-Jan-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 251.86029999999994 0 1 AuxInfo=1/0/N:7,9,5,6,8,1,2,4,3/CRV:5.3,8.1/rA:17BrBrOO1CCCC3CHHHHHHHH/rB:;;;s1;s2s5;s5;s3s4s6;s3;s5;s6;s7;s7;s7;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-926.inp" -scrdir="/scratch/" chk=000230405.chk nprocshared=4 mem=7GB #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 000230405 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 79 79 16 16 12 12 12 12 12 1 1 1 1 1 1 1 1 78.9183361 78.9183361 15.9949146 15.9949146 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 3 3 0 0 0 0 0 0 0 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 (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 1 2 3 3 4 5 5 5 6 6 7 7 7 9 9 9 5 6 8 9 8 6 7 10 8 11 12 13 14 15 16 17 1.9915 1.9612 1.3727 1.4552 1.2048 1.5282 1.5099 1.12 1.5201 1.1252 1.1066 1.0983 1.1007 1.0946 1.0957 1.0948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 1 1 1 6 6 7 2 2 2 5 5 8 5 5 5 12 12 13 3 3 4 3 3 3 15 15 16 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 9 6 7 10 7 10 10 5 8 11 8 11 11 12 13 14 13 14 14 4 6 6 15 16 17 16 17 17 116.8483 108.7414 109.7443 103.8487 114.6273 108.8481 110.4667 113.4558 106.0642 105.2002 111.1519 110.9728 109.7089 110.8415 111.9361 113.1549 107.4055 106.4915 106.6618 123.0925 107.1283 129.7719 108.7915 102.4358 110.222 111.9319 110.9811 112.1171 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 8 8 8 1 1 1 7 7 7 10 10 10 1 1 1 6 6 6 10 10 10 2 2 5 5 11 11 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 4 6 15 16 17 2 8 11 2 8 11 2 8 11 12 13 14 12 13 14 12 13 14 3 4 3 4 3 4 -3.7357 177.1578 -71.2305 170.1462 50.6673 72.1545 -168.4189 -46.0363 -51.0732 68.3535 -169.264 -175.332 -55.9053 66.4772 -174.8817 65.226 -55.3324 -52.194 -172.0863 67.3553 71.202 -48.6904 -169.2488 -97.8266 83.1473 138.4245 -40.6015 15.3134 -163.7126 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 83 102 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 17 17 17 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= 2346 NPrTT= 11209 LenC2= 2302 LenP2D= 8272. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 108 RedAO= T EigKep= 4.21D-03 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00110 0.00168 0.00585 0.00640 0.02060 0.03594 0.04084 0.04454 0.04990 0.05753 0.05944 0.06258 0.10210 0.10506 0.10547 0.10924 0.13186 0.15029 0.15918 0.15970 0.16007 0.16039 0.16303 0.17275 0.18031 0.18211 0.23250 0.24208 0.26278 0.26502 0.27497 0.31086 0.31412 0.31867 0.32196 0.32565 0.33544 0.33815 0.34139 0.34182 0.34267 0.35983 0.38700 0.49493 0.92147 RFO step: Lambda=-2.62675037D-08. 1 2 0.00062753 0.00000048 0.00000036 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 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 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 3.87632 3.85363 2.62408 2.80849 2.36533 2.90393 2.88632 2.08967 2.89557 2.07829 2.08898 2.08262 2.08170 2.08372 2.07504 2.08352 2.01964 1.89042 1.91301 1.78022 2.05225 1.87045 1.93728 1.96904 1.85874 1.79930 1.96931 1.94953 1.90821 1.89688 1.92428 1.93976 1.90362 1.89963 1.89922 2.16203 1.90881 2.21214 1.91637 1.82590 1.92220 1.94245 1.91075 1.94478 -0.06814 3.09364 -1.06681 3.13032 1.03855 1.29960 -2.87594 -0.71781 -0.87980 1.22784 -2.89721 -3.07494 -0.96730 1.19083 3.12693 1.04130 -1.06617 -0.98812 -3.07375 1.10196 1.17377 -0.91186 -3.01933 -1.50514 1.65737 2.60859 -0.51209 0.42779 -2.69289 0.00001 0.00003 -0.00002 0.00005 -0.00005 -0.00003 -0.00002 0.00000 0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00004 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 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 -0.00001 -0.00001 0.00022 0.00039 -0.00009 0.00025 -0.00005 -0.00017 -0.00011 0.00003 -0.00003 -0.00002 0.00003 -0.00001 0.00004 -0.00003 -0.00001 -0.00003 0.00006 0.00003 -0.00004 -0.00013 0.00007 0.00003 0.00001 -0.00003 -0.00030 -0.00005 0.00023 0.00002 0.00009 0.00011 0.00010 0.00007 0.00001 -0.00024 -0.00006 0.00008 -0.00005 -0.00003 -0.00005 -0.00005 -0.00013 0.00010 0.00009 0.00003 -0.00023 -0.00015 0.00155 0.00148 0.00154 -0.00010 -0.00035 -0.00004 -0.00013 -0.00037 -0.00006 -0.00023 -0.00047 -0.00016 -0.00011 -0.00026 -0.00030 -0.00005 -0.00020 -0.00023 0.00007 -0.00008 -0.00012 -0.00091 -0.00083 -0.00082 -0.00074 -0.00108 -0.00100 -0.00003 -0.00004 0.00003 0.00000 -0.00002 -0.00001 0.00000 -0.00002 0.00012 0.00000 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00001 -0.00004 -0.00001 0.00002 0.00002 0.00001 -0.00006 0.00002 -0.00003 -0.00006 -0.00004 0.00005 0.00006 0.00001 -0.00001 0.00004 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00005 0.00005 -0.00002 -0.00002 0.00001 -0.00001 0.00003 0.00000 0.00011 0.00001 -0.00015 -0.00013 -0.00012 -0.00011 -0.00018 -0.00009 -0.00014 -0.00021 -0.00012 -0.00012 -0.00019 -0.00009 0.00015 0.00013 0.00011 0.00016 0.00014 0.00013 0.00010 0.00008 0.00007 -0.00045 -0.00056 -0.00040 -0.00051 -0.00052 -0.00063 0.00019 0.00035 -0.00007 0.00025 -0.00007 -0.00017 -0.00011 0.00000 0.00009 -0.00003 0.00003 0.00001 0.00004 -0.00002 -0.00001 -0.00001 0.00001 0.00002 -0.00003 -0.00011 0.00009 -0.00003 0.00003 -0.00005 -0.00037 -0.00009 0.00028 0.00008 0.00010 0.00010 0.00014 0.00005 0.00002 -0.00025 -0.00006 0.00007 -0.00010 0.00003 -0.00008 -0.00007 -0.00012 0.00010 0.00012 0.00003 -0.00012 -0.00015 0.00139 0.00135 0.00142 -0.00022 -0.00053 -0.00012 -0.00027 -0.00058 -0.00017 -0.00035 -0.00066 -0.00025 0.00004 -0.00013 -0.00018 0.00011 -0.00005 -0.00011 0.00017 0.00000 -0.00005 -0.00137 -0.00139 -0.00122 -0.00125 -0.00160 -0.00163 3.87650 3.85398 2.62402 2.80874 2.36526 2.90376 2.88620 2.08967 2.89566 2.07826 2.08901 2.08263 2.08174 2.08369 2.07503 2.08351 2.01965 1.89044 1.91298 1.78011 2.05234 1.87042 1.93731 1.96899 1.85837 1.79921 1.96959 1.94961 1.90831 1.89698 1.92442 1.93981 1.90364 1.89938 1.89916 2.16211 1.90871 2.21217 1.91629 1.82583 1.92209 1.94254 1.91088 1.94480 -0.06826 3.09349 -1.06541 3.13167 1.03997 1.29939 -2.87647 -0.71793 -0.88007 1.22726 -2.89739 -3.07529 -0.96796 1.19058 3.12697 1.04117 -1.06635 -0.98801 -3.07380 1.10186 1.17394 -0.91186 -3.01938 -1.50650 1.65598 2.60737 -0.51334 0.42619 -2.69452 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000053 0.000014 0.004245 0.000628 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.749570e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 2 3 3 4 5 5 5 6 6 7 7 7 9 9 9 5 6 8 9 8 6 7 10 8 11 12 13 14 15 16 17 2.0513 2.0393 1.3886 1.4862 1.2517 1.5367 1.5274 1.1058 1.5323 1.0998 1.1054 1.1021 1.1016 1.1027 1.0981 1.1026 -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 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 8 1 1 1 6 6 7 2 2 2 5 5 8 5 5 5 12 12 13 3 3 4 3 3 3 15 15 16 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 9 6 7 10 7 10 10 5 8 11 8 11 11 12 13 14 13 14 14 4 6 6 15 16 17 16 17 17 115.7167 108.313 109.6074 101.999 117.5851 107.1688 110.998 112.8177 106.4979 103.0921 112.8331 111.6997 109.3326 108.6834 110.2529 111.14 109.0693 108.841 108.8171 123.8754 109.367 126.7463 109.7999 104.6163 110.1342 111.2939 109.4781 111.4276 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 8 8 8 1 1 1 7 7 7 10 10 10 1 1 1 6 6 6 10 10 10 2 2 5 5 11 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 8 8 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 4 6 15 16 17 2 8 11 2 8 11 2 8 11 12 13 14 12 13 14 12 13 14 3 4 3 4 3 -3.904 177.2524 -61.1235 179.354 59.5043 74.4618 -164.7792 -41.1274 -50.4089 70.35 -165.9982 -176.1812 -55.4222 68.2296 179.16 59.6624 -61.0871 -56.6151 -176.1127 63.1378 67.2519 -52.2457 -172.9951 -86.238 94.9602 149.461 -29.3408 24.5105 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 251.86029999999994 AuxInfo=1/0/N:7,9,5,6,8,1,2,4,3/CRV:5.3,8.1/rA:17BrBrOO1CCCC3CHHHHHHHH/rB:;;;s1;s2s5;s5;s3s4s6;s3;s5;s6;s7;s7;s7;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;; 0.000000 3.661792 0.000000 5.032381 3.468756 0.000000 4.938831 3.467207 2.267605 0.000000 1.991533 2.927013 3.560777 2.993848 0.000000 2.873541 1.961167 2.328974 2.470913 1.528184 0.000000 2.877070 3.263332 4.435066 3.069686 1.509866 2.556961 0.000000 4.264339 2.794033 1.372740 1.204817 2.514435 1.520069 3.127266 0.000000 6.427304 4.663844 1.455236 2.704309 4.814988 3.701649 5.487744 2.409674 0.000000 2.507666 3.910735 3.600567 3.108810 1.120000 2.166939 2.171795 2.719365 4.722651 0.000000 2.918665 2.503908 2.338828 3.315630 2.198290 1.125243 3.517915 2.174960 3.790602 2.568120 0.000000 3.883600 3.469893 4.138707 2.318288 2.166366 2.773374 1.106595 2.770769 4.955439 2.595987 3.847262 0.000000 3.110387 4.315119 5.334130 3.891376 2.173726 3.508522 1.098344 4.052825 6.338702 2.464149 4.356699 1.777092 0.000000 3.036512 2.914437 4.950497 3.671902 2.190505 2.919815 1.100726 3.668315 6.046627 3.108205 3.873615 1.768530 1.763870 0.000000 6.929065 4.603507 2.083805 2.858024 5.278421 4.078225 5.744876 2.766135 1.094649 5.368156 4.318649 5.113235 6.667245 6.154806 0.000000 6.911002 5.297203 2.001255 3.736856 5.489406 4.319453 6.345758 3.250959 1.095704 5.332244 4.130818 5.917160 7.185329 6.908430 1.815158 0.000000 6.630825 5.254940 2.101842 2.563393 4.879912 4.056706 5.430490 2.642119 1.094812 4.597062 4.277321 4.792614 6.149766 6.130507 1.804187 1.817271 0.000000 1.0809719 0.4619947 0.3896879 -9.96227 -9.89669 -1.05541 -0.97372 -0.81258 -0.75704 -0.70727 -0.68646 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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 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 1.21378 0.76962 1.06225 1.36402 1.23153 0.28349 0.53535 0.42786 0.02071 0.02938 0.02964 1.21459 0.77406 1.35851 0.92046 1.37589 0.51417 0.15922 0.52497 0.02885 0.01924 0.02893 1.13237 0.85930 0.95281 0.87427 0.99734 1.24548 1.19372 0.15310 0.45922 0.37494 1.13245 0.85920 0.97564 0.83047 1.29050 1.02667 1.09503 0.40947 0.36021 0.20410 1.17450 0.81406 0.72538 0.73540 0.76266 0.93174 0.85295 0.11176 0.25895 0.07676 1.17444 0.81394 0.71894 0.80732 0.87181 0.75302 0.95361 0.10401 0.08258 0.28547 1.17418 0.81434 0.72336 0.68834 0.94976 0.92760 0.85783 0.22443 0.18426 0.10787 1.17455 0.81400 0.80532 0.18794 0.88387 0.74603 0.85147 0.01353 0.16495 0.05019 1.17433 0.81431 0.75419 0.66875 0.68757 0.98433 0.97774 0.06176 0.19819 0.18260 0.50276 0.19728 0.49507 0.14896 0.50142 0.21653 0.51107 0.24731 0.50623 0.23537 0.51325 0.23996 0.51392 0.24658 0.51194 0.24267 2.7210 -1.3714 0.1508 3.0508 -68.4401 -71.3950 -75.7090 -2.6406 -5.3418 -0.0727 3.4079 0.4531 -3.8610 -2.6406 -5.3418 -0.0727 155.7534 14.5002 26.1366 37.4778 3.1356 6.5032 24.8577 1.8359 12.2129 2.4461 -1782.3626 -508.7797 -437.6217 -79.6994 -54.7596 -58.1929 14.3648 -50.7395 29.1782 -406.3876 -380.4358 -163.9821 11.7479 -15.4904 -13.4647 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 251.86029999999994 AuxInfo=1/0/N:7,9,5,6,8,1,2,4,3/CRV:5.3,8.1/rA:17BrBrOO1CCCC3CHHHHHHHH/rB:;;;s1;s2s5;s5;s3s4s6;s3;s5;s6;s7;s7;s7;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;; 0.000000 3.767933 0.000000 5.169444 3.437690 0.000000 4.978373 3.653643 2.330773 0.000000 2.051259 2.991737 3.690702 2.968981 0.000000 2.924031 2.039252 2.384797 2.491870 1.536695 0.000000 2.939940 3.366361 4.595269 3.155569 1.527372 2.620692 0.000000 4.335771 2.877690 1.388605 1.251678 2.556698 1.532271 3.255554 0.000000 6.578164 4.664317 1.486186 2.748742 4.939392 3.769494 5.641506 2.434742 0.000000 2.524598 3.956742 3.767688 3.003279 1.105803 2.141832 2.183140 2.730817 4.883794 0.000000 2.921576 2.526679 2.423602 3.309924 2.195611 1.099783 3.547809 2.161742 3.900522 2.551736 0.000000 3.934598 3.628208 4.310889 2.432545 2.153277 2.847118 1.105443 2.923523 5.115336 2.552333 3.889327 0.000000 3.087096 4.396382 5.526828 3.990345 2.170903 3.549776 1.102074 4.192249 6.542040 2.478164 4.354884 1.797950 0.000000 3.114085 2.947272 5.002210 3.755730 2.181736 2.931879 1.101589 3.735693 6.097909 3.100588 3.847223 1.795001 1.791992 0.000000 7.017991 4.623072 2.129508 2.766659 5.274932 4.112337 5.716120 2.729564 1.102655 5.370408 4.453707 5.067694 6.668381 6.051387 0.000000 7.168187 5.220633 2.058666 3.810159 5.719537 4.440381 6.563824 3.309026 1.098063 5.659037 4.332085 6.124706 7.475281 6.978693 1.816863 0.000000 6.778296 5.361452 2.133648 2.702532 5.045593 4.141427 5.707307 2.722976 1.102554 4.767341 4.323395 5.100179 6.482804 6.330875 1.800622 1.818226 0.000000 1.0428318 0.4419998 0.3722710 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= 108 108 108 108 108 MxSgAt= 17 MxSgA2= 17. 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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= 2346 NPrTT= 11209 LenC2= 2297 LenP2D= 8207. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 108 RedAO= T EigKep= 4.22D-03 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 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= 108 108 108 108 108 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 1 1 -371.904783731936 -371.862644512717 0.042139219219 -372.017368843387 -0.154724330671 -371.945803050481 0.071565792906 -372.072654843999 -0.126851793518 -372.090246762101 -0.017591918102 -372.090462911951 -0.000216149849 -372.090526688834 -0.000063776883 -372.090532310414 -0.000005621580 -372.090532490264 -0.000000179849 -372.090532511577 -0.000000021313 -372.090532512926 -0.000000001349 -372.090532513013 -0.000000000087 -372.090532513012 0.000000000001 -372.090532513 14 3.530898709747e+02 -1.694158731062e+03 5.515031432666e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=18317972. IVT= 54872 IEndB= 54872 NGot= 939524096 MDV= 922143784 LenX= 922143784 LenY= 922131679 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= 5886 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 1.07052935e+00 -5.39559256e-01 5.93352916e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 35 8 8 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.013405363 -0.003004077 -0.008730495 -0.004420234 0.021847715 -0.004001400 -0.004168181 -0.001668156 -0.017635995 0.012196175 0.003744078 0.069406160 0.007258505 -0.007263327 0.005992056 -0.000844527 -0.021909249 -0.013511003 -0.003598495 0.005928817 0.018520920 -0.011797321 -0.004265528 -0.057788341 0.005320964 -0.002476745 -0.005708530 -0.000790727 0.008753986 -0.002865603 0.000913008 0.005162822 0.015227172 0.000852799 -0.002194141 -0.002431372 -0.002218093 -0.004063878 -0.000452513 -0.000367710 0.000771047 -0.004076887 0.005139652 0.003265113 0.002672260 0.006672859 -0.000281232 0.001201551 0.003256689 -0.002347246 0.004182019 0.069406160 0.014929752 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -372.099827952443 -372.099851461548 -0.000023509105 -372.099851343572 0.000000117976 -372.099851562328 -0.000000218756 -372.099851617004 -0.000000054677 -372.099851627473 -0.000000010468 -372.099851627502 -0.000000000029 -372.099851627523 -0.000000000021 -372.099851627525 -0.000000000002 -372.099851628 9 3.526511509456e+02 -1.678441298705e+03 5.439400592123e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=18316833. IVT= 54872 IEndB= 54872 NGot= 939524096 MDV= 922143784 LenX= 922143784 LenY= 922131679 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= 5886 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 O O O O O O O O O O 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 -18.833689 -18.788864 -10.059793 -9.994421 -9.987112 -9.968160 -9.902154 -1.036247 -0.958452 -0.800475 -0.747482 -0.703780 -0.685506 -0.645649 -0.564401 -0.516399 -0.481739 -0.456553 -0.444775 -0.422793 -0.411412 -0.401259 -0.379438 -0.365964 -0.344077 -0.332948 -0.331350 -0.318861 -0.283375 -0.268881 -0.256127 -0.249566 -0.247929 -0.243746 -0.110172 -0.066251 -0.033038 0.018801 0.024468 0.034393 0.040742 0.060854 0.063497 0.067974 0.094542 0.110504 0.120255 0.129697 0.141323 0.157104 0.163322 0.165838 0.170619 0.183006 0.188967 0.213304 0.225073 0.233532 0.262899 0.276455 0.285872 0.297002 0.308907 0.324860 0.346408 0.373491 0.382739 0.389627 0.412083 0.424073 0.440501 0.447180 0.455488 0.474400 0.476921 0.485969 0.531271 0.563727 0.624014 0.659729 0.695459 0.740532 0.800554 0.818728 0.846771 0.876514 0.941143 0.992253 1.001476 1.019931 1.031679 1.062372 1.086391 1.105557 1.178887 1.203623 1.258553 1.620247 1.675039 6.740357 6.848031 22.347773 22.477251 22.490455 22.591505 22.615375 41.473563 41.513308 29.115888 29.116920 15.957515 15.957760 15.960380 15.958407 15.956107 2.491777 2.824543 1.087477 0.728548 1.150795 1.262349 1.458178 1.519568 1.693831 1.333121 1.236660 1.401032 1.780969 1.255855 1.213888 1.278439 1.303860 1.243430 1.245963 1.767467 1.328853 2.238538 1.287240 0.825734 0.952003 1.447187 0.945293 1.750930 1.420284 1.917479 1.410401 0.345590 0.498926 0.887483 0.454023 0.308298 0.463191 1.252710 1.210076 1.092980 1.877078 1.052247 1.122626 1.121047 1.377121 1.193909 1.274562 1.446409 1.472624 1.459647 1.272935 1.691732 1.510685 1.362364 1.793627 1.558395 1.248197 1.479365 2.279339 2.118129 1.365843 1.765223 1.484968 1.708772 1.224816 1.358584 1.360407 2.167885 2.107285 1.557089 1.573464 2.404849 2.321326 2.600273 2.554398 2.634428 2.765681 2.882457 2.772937 2.977080 3.051562 2.763972 2.887952 2.529721 2.647647 2.652025 2.606358 2.699740 2.614738 2.861918 5.065647 5.371702 3.186660 3.266636 57.391105 57.400932 57.395742 57.377755 57.381234 105.849378 105.841928 3.526511509456D+02 PT874.900S Thu Jan 4 11:44:29 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Br Br O O C C C C C H H H H H H H H 0.032380 0.081116 -0.242560 -0.183750 -0.444162 -0.565142 -0.651959 0.308160 -0.503776 0.299966 0.355976 0.282047 0.241625 0.258398 0.246794 0.239494 0.245393 0.00000 -9.96816 -9.90215 -1.03625 -0.95845 -0.80048 -0.74748 -0.70378 -0.68551 -0.64565 -0.56440 -0.51640 -0.48174 -0.45655 -0.44477 -0.42279 -0.41141 -0.40126 -0.37944 -0.36596 -0.34408 -0.33295 -0.33135 -0.31886 -0.28338 -0.26888 -0.25613 -0.24957 -0.24793 -0.24375 -0.11017 -0.06625 -0.03304 0.01880 0.02447 0.03439 0.04074 0.06085 0.06350 0.06797 0.09454 0.11050 0.12025 0.12970 0.14132 0.15710 0.16332 0.16584 0.17062 0.18301 0.18897 0.21330 0.22507 0.23353 0.26290 0.27646 0.28587 0.29700 0.30891 0.32486 0.34641 0.37349 0.38274 0.38963 0.41208 0.42407 0.44050 0.44718 0.45549 0.47440 0.47692 0.48597 0.53127 0.56373 0.62401 0.65973 0.69546 0.74053 0.80055 0.81873 0.84677 0.87651 0.94114 0.99225 1.00148 1.01993 1.03168 1.06237 1.08639 1.10556 1.17889 1.20362 1.25855 1.62025 1.67504 6.74036 6.84803 22.34777 22.47725 22.49046 22.59151 22.61537 41.47356 41.51331 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 O|O|O|O|O|O|O|O|O|O|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 -18.83369 -18.78886 -10.05979 -9.99442 -9.98711 -9.96816 -9.90215 -1.03625 -0.95845 -0.80048 -0.74748 -0.70378 -0.68551 -0.64565 -0.56440 -0.51640 -0.48174 -0.45655 -0.44477 -0.42279 -0.41141 -0.40126 -0.37944 -0.36596 -0.34408 -0.33295 -0.33135 -0.31886 -0.28338 -0.26888 -0.25613 -0.24957 -0.24793 -0.24375 -0.11017 -0.06625 -0.03304 0.01880 0.02447 0.03439 0.04074 0.06085 0.06350 0.06797 0.09454 0.11050 0.12025 0.12970 0.14132 0.15710 0.16332 0.16584 0.17062 0.18301 0.18897 0.21330 0.22507 0.23353 0.26290 0.27646 0.28587 0.29700 0.30891 0.32486 0.34641 0.37349 0.38274 0.38963 0.41208 0.42407 0.44050 0.44718 0.45549 0.47440 0.47692 0.48597 0.53127 0.56373 0.62401 0.65973 0.69546 0.74053 0.80055 0.81873 0.84677 0.87651 0.94114 0.99225 1.00148 1.01993 1.03168 1.06237 1.08639 1.10556 1.17889 1.20362 1.25855 1.62025 1.67504 6.74036 6.84803 22.34777 22.47725 22.49046 22.59151 22.61537 41.47356 41.51331 0.00000 -0.00001 -0.00034 -0.00009 0.00007 -0.00006 -0.00029 0.00089 0.00136 0.19395 -0.36685 0.24248 0.34130 -0.01455 -0.13992 0.05771 -0.05586 -0.00621 -0.03183 -0.00819 0.08971 0.00146 0.03739 0.03933 0.00259 -0.01062 0.03278 -0.04595 0.00084 0.00733 -0.00289 0.00355 0.00250 0.00422 -0.02977 -0.16558 0.01246 -0.02984 0.05573 -0.00528 -0.02251 -0.00650 -0.00365 0.03676 0.04207 0.04709 0.02137 -0.03508 0.02159 0.00230 0.02781 0.01148 0.00340 -0.01181 0.01642 0.02852 -0.01545 0.02625 -0.01511 -0.04279 0.00165 0.04048 0.04031 0.04131 0.00455 -0.00666 -0.07041 0.13681 0.05195 -0.08346 0.00133 -0.02363 0.01946 0.00878 0.00587 0.00693 -0.01198 -0.03606 -0.10172 0.02672 -0.05917 -0.02585 -0.00431 -0.00844 -0.03991 0.03693 -0.02646 0.03714 -0.00605 -0.01211 -0.00320 -0.00480 0.00654 0.02916 -0.03872 -0.03572 0.06810 0.00304 -0.01814 -2.21436 -0.34460 0.04151 0.00032 0.00647 -0.00939 0.02960 0.00339 -0.00211 0.00030 -0.00007 0.00117 -0.00017 0.00151 0.00060 0.00075 -0.00293 0.00504 0.10216 -0.22015 0.16526 0.23900 -0.01305 -0.12574 0.06332 -0.05623 -0.01208 -0.03287 -0.01544 0.10809 0.00674 0.04271 0.05769 -0.00031 -0.01855 0.04202 -0.07581 0.01651 -0.00536 -0.01592 0.00731 0.00428 0.01112 -0.06524 -0.44309 0.04426 -0.06021 0.20046 -0.00994 -0.00710 -0.09466 0.02178 0.18254 0.08977 0.11939 -0.12563 -0.24020 0.07646 -0.04207 0.21502 0.01948 -0.13117 -0.01727 -0.06482 -0.16953 -0.08817 -0.08603 -0.06493 0.02345 0.04720 -0.01334 0.46104 0.00162 -0.04872 -0.34499 -0.28350 0.81736 0.06638 -0.36339 0.04420 -0.10538 -0.16213 -0.15194 0.06565 0.15909 -0.33522 0.37182 -0.45864 0.30968 -0.33378 -0.33677 -0.10910 0.12487 -0.35503 -0.07534 -0.21704 0.27456 -0.06308 -0.15418 -0.04528 -0.08996 0.10478 0.13458 0.08333 -0.20378 0.13878 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-0.00481 -0.00076 -0.00031 -0.00061 0.00022 0.00002 0.00397 0.00007 0.00015 0.00290 0.00083 0.00076 -0.00059 -0.00068 -0.00818 -0.02334 -0.03789 0.01211 0.03377 0.05908 -0.01148 0.05217 0.05104 -0.07990 0.04130 0.00418 -0.00753 -0.09819 -0.03776 -0.12299 0.01583 -0.02997 0.00236 0.00519 0.00949 0.06571 -0.01241 -0.13954 -0.26422 0.06725 -0.03876 -0.32058 -0.43169 0.07142 -0.02452 -0.70391 0.84904 -0.17942 0.16518 0.34665 -1.62586 -0.70102 -0.13913 0.07810 -0.36577 -0.49086 -0.17986 -0.44637 -0.14376 -0.32902 -0.00103 -0.18717 -0.16152 -0.12689 -0.02727 0.05574 -0.06648 0.10830 0.07833 -0.11783 0.01702 -0.29198 -0.13205 -0.02894 0.13388 -0.15870 0.05341 0.12668 -0.27639 -0.18251 -0.33947 0.53260 -0.35169 -0.11909 -1.19780 -0.78531 -0.55959 0.26873 0.03517 0.00366 -0.11021 1.80043 1.24228 -0.51572 -0.22460 0.33804 -0.14753 -0.14017 0.49913 0.31881 -0.04842 -0.03340 0.01651 -0.12090 -0.13309 -0.01170 -0.00685 0.05927 -0.00916 -0.00009 0.00000 -0.00001 -0.00017 -0.00005 -0.00040 -0.00002 0.00970 -0.01457 -0.00771 -0.01136 0.05645 -0.06536 -0.07939 -0.06447 -0.02437 -0.03694 -0.05947 0.04217 0.10666 -0.11791 0.12983 0.13202 0.02237 0.05010 0.03928 0.10582 0.04425 0.00060 -0.01238 -0.00439 -0.00593 -0.01692 0.00757 -0.00044 -0.01005 0.00052 -0.01156 -0.00139 0.00101 0.00644 -0.01039 0.01199 -0.00636 -0.00225 0.02453 -0.01332 0.10008 -0.04470 0.00380 0.12397 -0.04499 0.01635 0.00784 0.01779 -0.00812 -0.02261 0.07949 0.01621 0.07554 0.03094 -0.05959 -0.04251 0.00722 0.02393 0.07080 -0.01320 0.02483 0.00594 -0.03302 -0.00738 -0.00974 -0.03230 -0.01103 -0.02695 0.03249 0.04765 0.01726 -0.06435 -0.08716 0.04804 -0.18942 -0.05582 0.15628 0.33908 0.10156 -0.30303 -0.03822 -0.17765 -0.12418 -0.02293 0.53929 -1.04050 0.41691 0.43154 -0.27297 0.34351 0.13750 0.11771 0.03338 0.01761 0.00420 0.01664 0.01503 0.00597 -0.00054 0.00655 -0.00364 -0.00041 -0.00039 -0.00025 0.00085 0.00021 0.00234 0.00008 0.00412 0.00825 -0.00719 -0.00420 0.00305 -0.00317 -0.00721 -0.01736 -0.01923 -0.00716 -0.02874 0.02561 0.06762 -0.07253 0.09327 0.10151 0.01414 0.04188 0.03038 0.10056 0.03493 -0.00104 0.01071 -0.00147 0.00843 0.01528 -0.00705 -0.00423 -0.01801 -0.01400 -0.13638 -0.00702 -0.01342 -0.01625 -0.22848 0.05254 -0.06071 -0.26517 0.31655 -0.36546 0.95897 -0.44514 -0.00124 1.55207 -0.72233 0.30547 0.17750 0.43833 -0.32782 -0.04670 0.33180 0.59923 0.65533 0.12324 -0.79509 -0.76480 -0.12225 0.55771 0.50605 0.11528 0.18485 0.01095 -0.58429 -0.60563 -0.45572 -0.25874 0.18977 -0.36877 0.39960 0.31813 0.02396 0.13896 0.31921 -0.07200 -0.38664 0.31798 -1.39957 -0.63826 -0.41878 0.45278 -0.12968 0.36749 0.33904 -0.01330 -1.10903 1.85606 -0.58980 -0.78627 0.43285 -0.44217 0.30646 0.04757 -0.07251 -0.23483 -0.00307 -0.09107 -0.07735 -0.03285 0.00195 0.04417 0.01270 -0.00008 0.00001 -0.00008 -0.00015 -0.00006 -0.00050 -0.00001 0.01059 -0.01276 -0.00757 -0.01079 0.05218 -0.05972 -0.07325 -0.07223 -0.09315 0.05477 -0.04249 -0.10918 0.04165 0.01119 -0.14990 0.02709 -0.09321 -0.05082 -0.06520 -0.06164 -0.05083 0.11134 -0.00353 0.02349 0.00282 -0.00181 -0.00544 -0.02959 0.00794 0.02470 -0.01958 0.00333 -0.00310 -0.00627 -0.02224 -0.00184 0.00025 -0.03077 0.03015 -0.01437 0.00252 -0.00134 0.13235 -0.06390 0.01930 0.01058 -0.03325 -0.00937 -0.05775 0.04880 0.00093 -0.05813 0.00037 -0.00258 -0.04681 -0.04301 0.00661 0.03764 -0.00274 0.03659 0.03051 -0.02228 -0.03972 -0.09843 -0.05441 -0.00508 0.03528 -0.05871 0.04451 -0.01396 -0.09589 0.00632 -0.05937 -0.05527 -0.10028 -0.06148 0.03366 0.20650 0.14389 -0.34257 -0.04326 -0.58753 0.56055 0.92689 -0.49654 0.25548 0.14173 0.16283 -0.14211 0.27984 0.09134 0.13197 0.04459 0.02153 0.00626 0.01786 0.01930 0.00402 -0.00063 0.00578 -0.00469 -0.00070 -0.00029 -0.00060 0.00011 -0.00014 0.00398 -0.00003 -0.00036 0.00370 0.00141 0.00105 -0.00159 -0.00048 -0.00821 -0.02252 -0.03897 0.02179 -0.03075 -0.06104 0.03287 0.00478 -0.08673 0.01493 -0.06544 -0.03800 -0.05512 -0.06541 -0.05353 0.13061 0.00547 0.02523 0.00728 0.00603 -0.00703 -0.07048 0.02563 0.08385 -0.24220 0.04918 -0.09367 -0.24221 -0.42100 -0.03857 -0.09171 -0.69925 0.78742 -0.36288 0.10059 -0.11801 1.60918 -0.78895 0.16622 0.15262 -0.42557 -0.26217 -0.66638 0.20783 0.00666 -0.50732 -0.08615 -0.09722 -0.14369 -0.10747 -0.02142 0.15727 -0.04145 0.05391 0.08078 -0.11217 0.00106 -0.27363 -0.07118 -0.00899 0.07725 -0.15292 0.04784 0.09662 -0.33177 -0.05196 -0.45496 0.10036 -0.61116 0.64020 -0.79006 -0.89145 -0.69269 0.50448 0.18418 0.47052 -0.87561 -1.71110 0.71654 -0.76956 0.07382 0.25754 0.03850 -0.20519 0.42845 0.25675 -0.03857 -0.08132 0.02137 -0.11328 -0.13991 -0.01070 -0.00708 0.05356 -0.00727 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 1.21484 0.76823 1.06128 1.35973 1.22719 0.30050 0.54658 0.43737 0.02047 0.03019 0.02966 1.21633 0.77233 1.36041 0.91507 1.36425 0.53042 0.18193 0.53482 0.02871 0.01874 0.02943 1.13242 0.85925 0.95536 0.89015 0.98372 1.24948 1.17681 0.16319 0.46362 0.37237 1.13255 0.85913 0.97847 0.85620 1.29738 1.01392 1.06111 0.42803 0.37239 0.22119 1.17456 0.81406 0.72931 0.73814 0.74411 0.93774 0.83678 0.12166 0.23892 0.08483 1.17451 0.81393 0.72361 0.80146 0.86369 0.72776 0.95843 0.08856 0.11862 0.24223 1.17422 0.81435 0.72599 0.69320 0.94587 0.92424 0.85218 0.21181 0.17627 0.11153 1.17465 0.81403 0.80619 0.21949 0.86886 0.73188 0.83424 0.01708 0.17288 0.04159 1.17437 0.81432 0.75298 0.67811 0.67828 0.98167 0.96851 0.06790 0.19603 0.18684 0.50769 0.19322 0.50393 0.14443 0.50170 0.22515 0.50884 0.25177 0.50569 0.23960 0.50901 0.24056 0.51215 0.24543 0.50908 0.24404 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Br Br O O C C C C C H H H H H H H H 0.003958 0.047559 -0.246373 -0.220366 -0.420110 -0.512798 -0.629657 0.319097 -0.499006 0.299089 0.351637 0.273148 0.239390 0.254707 0.250427 0.242419 0.246880 0.00000 1.15033943e+00 -4.92263491e-01 9.60755779e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.9239 -1.2512 0.2442 3.1897 -67.6455 -71.8037 -75.9946 -2.2869 -5.7197 0.7146 4.1691 0.0109 -4.1800 -2.2869 -5.7197 0.7146 165.7324 21.1492 31.9187 37.4853 5.6003 8.0869 24.6357 5.2315 13.1051 3.5223 -1837.7266 -517.9235 -462.6511 -90.3851 -52.5995 -70.4461 23.8682 -41.5985 41.8769 -425.0694 -396.6108 -169.8462 16.8538 -10.6538 -12.0999 0 -372.0998516 3.776E-9 2.736E-5 3.0996522,0.0080929,-3.1077451,-1.7002463,-4.2524337,0.5312609 C01 [X(C5H8Br2O2)] 1.1503394 -0.4922635 0.0960756 @ -0.000012700 -0.000011606 0.000000830 0.000000679 0.000025965 -0.000010737 -0.000073056 -0.000007267 0.000002187 -0.000016321 0.000010727 -0.000047324 0.000017649 0.000035434 0.000002882 -0.000040362 -0.000094619 0.000016657 0.000005622 -0.000040906 -0.000040060 0.000067500 0.000027231 0.000037694 0.000067679 -0.000003302 0.000018877 0.000002789 0.000002746 0.000006897 -0.000003067 -0.000001536 0.000003012 0.000001016 0.000023201 0.000007366 -0.000003071 0.000013916 0.000012813 0.000001962 0.000017084 0.000004945 -0.000008335 0.000005274 -0.000011513 -0.000004125 -0.000004117 -0.000001958 -0.000003862 0.000001773 -0.000002570 251.86029999999994 AuxInfo=1/0/N:7,9,5,6,8,1,2,4,3/CRV:5.3,8.1/rA:17BrBrOO1CCCC3CHHHHHHHH/rB:;;;s1;s2s5;s5;s3s4s6;s3;s5;s6;s7;s7;s7;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000230405 EM64L-G09RevD.01 4-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C5H8Br2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 251.86029999999994 0 1 AuxInfo=1/0/N:7,9,5,6,8,1,2,4,3/CRV:5.3,8.1/rA:17BrBrOO1CCCC3CHHHHHHHH/rB:;;;s1;s2s5;s5;s3s4s6;s3;s5;s6;s7;s7;s7;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1568.inp" -scrdir="/scratch/" chk=000230405-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000230405 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 79 79 16 16 12 12 12 12 12 1 1 1 1 1 1 1 1 78.9183361 78.9183361 15.9949146 15.9949146 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 3 3 0 0 0 0 0 0 0 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 (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| 0.000183 0.000052 0.056758 0.012943 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.746183e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 409.7502287652 108 238 108 34 34 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 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 251.86029999999994 AuxInfo=1/0/N:7,9,5,6,8,1,2,4,3/CRV:5.3,8.1/rA:17BrBrOO1CCCC3CHHHHHHHH/rB:;;;s1;s2s5;s5;s3s4s6;s3;s5;s6;s7;s7;s7;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;; 0.000000 3.767934 0.000000 5.169444 3.437689 0.000000 4.978373 3.653642 2.330773 0.000000 2.051258 2.991737 3.690702 2.968981 0.000000 2.924032 2.039252 2.384796 2.491870 1.536695 0.000000 2.939941 3.366361 4.595269 3.155569 1.527373 2.620693 0.000000 4.335771 2.877689 1.388605 1.251678 2.556698 1.532271 3.255554 0.000000 6.578164 4.664317 1.486187 2.748742 4.939392 3.769494 5.641506 2.434742 0.000000 2.524598 3.956742 3.767689 3.003279 1.105804 2.141833 2.183141 2.730817 4.883794 0.000000 2.921577 2.526678 2.423602 3.309924 2.195611 1.099782 3.547809 2.161741 3.900522 2.551737 0.000000 3.934598 3.628208 4.310889 2.432545 2.153278 2.847119 1.105443 2.923523 5.115335 2.552333 3.889327 0.000000 3.087096 4.396382 5.526827 3.990345 2.170903 3.549776 1.102074 4.192249 6.542040 2.478164 4.354884 1.797950 0.000000 3.114085 2.947271 5.002209 3.755730 2.181736 2.931879 1.101589 3.735693 6.097909 3.100589 3.847223 1.795002 1.791993 0.000000 7.017991 4.623071 2.129508 2.766658 5.274932 4.112337 5.716119 2.729565 1.102655 5.370408 4.453706 5.067694 6.668381 6.051386 0.000000 7.168187 5.220633 2.058666 3.810159 5.719538 4.440381 6.563824 3.309026 1.098063 5.659037 4.332084 6.124706 7.475280 6.978693 1.816863 0.000000 6.778297 5.361452 2.133649 2.702532 5.045594 4.141427 5.707307 2.722977 1.102554 4.767342 4.323395 5.100179 6.482804 6.330875 1.800622 1.818225 0.000000 C5H8Br2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 251.86029999999994 AuxInfo=1/0/N:7,9,5,6,8,1,2,4,3/CRV:5.3,8.1/rA:17BrBrOO1CCCC3CHHHHHHHH/rB:;;;s1;s2s5;s5;s3s4s6;s3;s5;s6;s7;s7;s7;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;; 1.0428320 0.4419998 0.3722710 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= 2346 NPrTT= 11209 LenC2= 2297 LenP2D= 8207. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 108 RedAO= T EigKep= 4.22D-03 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 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= 108 108 108 108 108 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 1 1 -371.914140428682 -371.819326287898 0.094814140785 -372.006781245759 -0.187454957861 -371.931050915997 0.075730329762 -372.087225732959 -0.156174816962 -372.099469408703 -0.012243675744 -372.099746595673 -0.000277186970 -372.099855976868 -0.000109381195 -372.099866739082 -0.000010762214 -372.099867093766 -0.000000354685 -372.099867143878 -0.000000050111 -372.099867148473 -0.000000004596 -372.099867148658 -0.000000000184 -372.099867148666 -0.000000000008 -372.099867148671 -0.000000000006 -372.099867149 15 3.526511551254e+02 -1.678441466578e+03 5.439402155389e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=18317009. IVT= 55048 IEndB= 55048 NGot= 939524096 MDV= 922143608 LenX= 922143608 LenY= 922131503 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= 5886 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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= 939523814 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=18307249. 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= 5886 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 4.66D-15 1.85D-09 XBig12= 1.21D+02 4.91D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 4.66D-15 1.85D-09 XBig12= 5.98D+01 1.81D+00. 51 vectors produced by pass 2 Test12= 4.66D-15 1.85D-09 XBig12= 1.22D-01 5.09D-02. 51 vectors produced by pass 3 Test12= 4.66D-15 1.85D-09 XBig12= 8.20D-05 8.34D-04. 32 vectors produced by pass 4 Test12= 4.66D-15 1.85D-09 XBig12= 7.11D-09 1.23D-05. 3 vectors produced by pass 5 Test12= 4.66D-15 1.85D-09 XBig12= 4.30D-13 1.02D-07. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 239 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 91.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 111.337 -5.461 87.870 3.880 -2.863 76.638 159.793 -14.834 157.230 17.535 -13.137 141.200 (Enter /mnt/data/applications/G09/g09/l716.exe) PT421.400S Thu Jan 4 11:46:30 2018 -18.83369 -18.78886 -10.05979 -9.99442 -9.98711 -9.96816 -9.90215 -1.03625 -0.95845 -0.80047 -0.74748 -0.70378 -0.68550 -0.64565 -0.56440 -0.51640 -0.48174 -0.45655 -0.44477 -0.42279 -0.41141 -0.40126 -0.37944 -0.36596 -0.34407 -0.33294 -0.33135 -0.31886 -0.28338 -0.26887 -0.25613 -0.24957 -0.24792 -0.24374 -0.11017 -0.06624 -0.03304 0.01875 0.02446 0.03438 0.04072 0.06082 0.06349 0.06797 0.09453 0.11049 0.12026 0.12970 0.14132 0.15710 0.16331 0.16583 0.17062 0.18301 0.18897 0.21332 0.22507 0.23353 0.26290 0.27645 0.28588 0.29700 0.30892 0.32483 0.34641 0.37349 0.38273 0.38964 0.41211 0.42409 0.44050 0.44723 0.45551 0.47443 0.47695 0.48598 0.53123 0.56369 0.62399 0.65972 0.69545 0.74051 0.80057 0.81874 0.84677 0.87650 0.94114 0.99227 1.00149 1.01994 1.03167 1.06236 1.08639 1.10555 1.17890 1.20362 1.25855 1.62024 1.67503 6.74034 6.84803 22.34777 22.47725 22.49045 22.59150 22.61538 41.47356 41.51331 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Br Br O O C C C C C H H H H H H H H 0.003978 0.047656 -0.246373 -0.220353 -0.420162 -0.512860 -0.629679 0.319114 -0.499086 0.299089 0.351622 0.273149 0.239393 0.254722 0.250459 0.242430 0.246901 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 Br Br O O C C C C C 0.003978 0.047656 -0.246373 -0.220353 -0.121073 -0.161238 0.137586 0.319114 0.240703 0.00000 1.06409010e+00 -6.37587408e-01 -1.90164220e-01 1.11337072e+02 -5.46126317e+00 8.78699973e+01 3.88002324e+00 -2.86304991e+00 7.66375998e+01 -0.0008 -0.0005 -0.0001 3.4503 6.4172 12.2348 35.7165 55.8878 85.6371 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 35.6312 55.8597 85.6317 100.3924 115.0085 165.8369 195.3830 222.4192 257.1853 268.2122 282.0158 353.1483 442.3749 556.9569 621.9713 694.6164 727.4396 847.4496 880.3415 966.1859 1001.6827 1047.2353 1114.0251 1123.7055 1147.8798 1151.6067 1181.1504 1196.2637 1297.6581 1314.7231 1392.3238 1421.6001 1453.6519 1461.0147 1466.1977 1472.6950 1632.7249 2999.2001 3009.4582 3037.5382 3098.4804 3107.6428 3113.7798 3120.6500 3159.7250 6.3468 7.3239 1.5113 2.4331 5.4181 4.5103 6.0565 7.7055 1.2973 2.2618 3.4213 5.0492 5.1484 4.5441 4.8756 4.9780 5.9248 6.0661 3.4816 3.8330 1.4066 1.5380 1.2757 2.0701 1.9770 1.6226 1.4477 1.3293 1.6918 1.3852 1.2013 1.1803 1.0494 1.0505 1.0428 1.0486 8.8773 1.0363 1.0295 1.0850 1.0979 1.0868 1.1050 1.1008 1.1051 0.0047 0.0135 0.0065 0.0144 0.0422 0.0731 0.1362 0.2246 0.0506 0.0959 0.1603 0.3710 0.5936 0.8305 1.1113 1.4151 1.8472 2.5668 1.5898 2.1082 0.8315 0.9938 0.9328 1.5401 1.5348 1.2679 1.1900 1.1208 1.6785 1.4107 1.3721 1.4054 1.3066 1.3211 1.3208 1.3399 13.9430 5.4920 5.4934 5.8984 6.2104 6.1840 6.3121 6.3160 6.5003 1.8260 0.6614 0.6763 0.2139 1.4331 1.8319 3.1862 3.1450 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