Gaussian 09 GINC-KIMIK2124 CBGUSER 000076767 EM64L-G09RevD.01 10-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 363.8076999999999 0 1 AuxInfo=1/0/N:13,12,11,8,9,10,6,7,5,3,1,2,4/E:(4,5)(7,8)(11,12)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,9.3/rA:20BrBrBrOC3C3C3C3C3C3CC3C3HHHHHHH/rB:;;;s4;s1s5;s2s5;s6;s7;s3s8s9;s4;s11;s12;s8;s9;s11;s11;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27821.inp" -scrdir="/scratch/" chk=000076767.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 000076767 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 79 79 79 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 78.9183361 78.9183361 78.9183361 15.9949146 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 3 3 3 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 4 5 5 6 7 8 8 9 9 11 11 11 12 12 13 13 6 7 10 5 11 6 7 8 9 10 14 10 15 12 16 17 13 18 19 20 1.8967 1.8963 1.8902 1.3655 1.4247 1.3949 1.395 1.3949 1.395 1.3948 1.0879 1.3948 1.0879 1.4927 1.096 1.0958 1.3374 1.0869 1.0845 1.0844 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 4 4 6 1 1 5 2 2 5 6 6 10 7 7 10 3 3 8 4 4 4 12 12 16 11 11 13 12 12 19 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 11 6 7 7 5 8 8 5 9 9 10 14 14 10 15 15 8 9 9 12 16 17 16 17 17 13 18 18 19 20 20 116.9111 120.005 119.9998 119.9951 121.3515 118.6459 120.0026 121.3508 118.6547 119.9945 120.0018 120.1085 119.8897 120.0042 120.109 119.8868 119.9713 120.027 120.0017 108.7482 110.1622 110.3094 111.1697 108.7041 107.7347 123.9646 117.3585 118.6763 120.4248 121.5692 118.006 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 5 5 5 4 4 7 7 4 4 6 6 1 1 5 5 2 2 5 5 6 6 14 14 7 7 15 15 4 4 16 16 17 17 11 11 18 18 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 11 11 12 12 12 12 5 5 11 11 11 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 6 7 12 16 17 1 8 1 8 2 9 2 9 10 14 10 14 10 15 10 15 3 9 3 9 3 8 3 8 13 18 13 18 13 18 19 20 19 20 89.9992 -89.9659 177.6681 -60.2663 58.5431 0.1129 -179.9635 -179.922 0.0016 -0.0915 179.9549 179.9434 -0.0102 179.9296 -0.0623 0.0039 -179.988 -179.9416 0.038 0.0133 179.9929 179.9983 -0.0008 -0.0098 179.9911 179.9932 -0.0077 0.0134 -179.9875 120.1368 -60.1779 -1.3149 178.3705 -119.7382 59.9472 179.8464 -0.2095 0.1649 -179.891 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 100 120 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 20 20 20 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= 4005 NPrTT= 19359 LenC2= 3837 LenP2D= 13300. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 147 RedAO= T EigKep= 4.92D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00170 0.00674 0.01801 0.01988 0.02154 0.02156 0.02157 0.02158 0.02158 0.02161 0.02188 0.02239 0.02299 0.02994 0.03619 0.06427 0.06801 0.11059 0.13713 0.15411 0.15972 0.16000 0.16004 0.16045 0.16963 0.18408 0.18606 0.20899 0.22137 0.22891 0.23159 0.23501 0.24861 0.24976 0.24999 0.25203 0.25448 0.30688 0.33869 0.34157 0.34738 0.35057 0.35101 0.35336 0.35469 0.36250 0.42500 0.42651 0.46490 0.46531 0.46792 0.50209 0.54180 0.61901 RFO step: Lambda=-9.47120754D-08. 1 2 3 0.00255575 0.00000457 0.00000000 0.00000148 0.00000006 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 3.68710 3.69017 3.69792 2.63669 2.84875 2.68642 2.68754 2.66440 2.66408 2.66402 2.06370 2.66416 2.06377 2.83805 2.09037 2.09590 2.56126 2.07530 2.06967 2.07341 2.01575 2.11736 2.11959 2.04359 2.07786 2.07243 2.13281 2.07785 2.07131 2.13390 2.06539 2.10468 2.11312 2.06419 2.10541 2.11358 2.07839 2.07831 2.12648 1.87001 1.90045 1.88154 1.95408 1.94183 1.91361 2.15940 2.01463 2.10893 2.11998 2.12443 2.03878 1.64006 -1.58198 2.92166 -1.24485 0.83005 -0.06686 3.06057 -3.13136 -0.00394 0.06145 -3.06239 3.12584 0.00201 3.13308 -0.00788 0.00561 -3.13535 -3.12575 0.01207 -0.00185 3.13597 3.14078 -0.00540 -0.00145 3.13557 3.14058 0.00357 0.00278 -3.13423 2.20775 -0.95665 0.12527 -3.03913 -2.02285 1.09594 3.09801 -0.04186 -0.01960 3.12372 0.00001 0.00002 0.00003 -0.00006 -0.00001 0.00000 -0.00007 -0.00002 -0.00002 -0.00004 -0.00002 -0.00004 -0.00002 0.00001 -0.00002 -0.00002 -0.00005 -0.00001 0.00000 0.00000 -0.00002 0.00003 0.00000 -0.00003 -0.00001 -0.00002 0.00003 -0.00003 -0.00002 0.00005 -0.00005 0.00002 0.00003 -0.00005 0.00002 0.00003 -0.00003 -0.00003 0.00006 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00003 0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 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 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00017 0.00026 0.00030 0.00009 -0.00039 0.00001 -0.00004 -0.00003 -0.00004 -0.00004 -0.00003 -0.00004 -0.00003 0.00011 0.00004 0.00001 -0.00003 0.00000 0.00001 0.00002 0.00014 -0.00007 0.00020 -0.00014 -0.00022 0.00006 0.00017 -0.00013 -0.00004 0.00017 -0.00024 0.00008 0.00016 -0.00023 0.00008 0.00014 -0.00013 -0.00015 0.00028 0.00010 0.00003 0.00021 -0.00009 -0.00012 -0.00011 -0.00013 -0.00002 0.00015 0.00011 -0.00004 -0.00008 0.00163 0.00136 -0.00284 -0.00288 -0.00287 -0.00058 -0.00041 -0.00034 -0.00017 0.00028 0.00031 0.00003 0.00006 0.00029 0.00019 0.00013 0.00003 0.00011 0.00011 0.00008 0.00008 -0.00008 0.00002 0.00003 0.00013 -0.00003 -0.00013 -0.00003 -0.00013 -0.00097 -0.00065 -0.00102 -0.00070 -0.00072 -0.00040 0.00051 -0.00017 0.00017 -0.00051 -0.00002 0.00000 0.00003 -0.00017 0.00015 0.00000 -0.00011 0.00001 0.00001 -0.00005 -0.00003 -0.00004 -0.00004 -0.00001 -0.00005 -0.00005 -0.00004 -0.00003 -0.00001 -0.00001 0.00003 0.00005 -0.00001 -0.00004 0.00005 -0.00009 0.00004 0.00001 -0.00008 0.00007 -0.00007 0.00005 0.00002 -0.00007 0.00004 0.00003 -0.00004 -0.00003 0.00007 0.00003 -0.00014 -0.00008 0.00002 0.00004 0.00012 -0.00003 0.00003 -0.00001 0.00005 -0.00001 -0.00004 0.00109 0.00103 -0.00078 -0.00081 -0.00080 0.00029 -0.00008 0.00034 -0.00002 -0.00003 -0.00005 -0.00008 -0.00011 -0.00020 -0.00012 0.00016 0.00024 0.00007 -0.00005 0.00009 -0.00003 0.00016 -0.00017 0.00007 -0.00026 -0.00028 0.00005 -0.00016 0.00017 -0.00112 -0.00125 -0.00098 -0.00111 -0.00117 -0.00130 -0.00025 0.00026 -0.00012 0.00039 0.00015 0.00026 0.00034 -0.00009 -0.00025 0.00001 -0.00015 -0.00003 -0.00003 -0.00009 -0.00007 -0.00008 -0.00008 0.00010 -0.00002 -0.00004 -0.00007 -0.00003 0.00000 0.00001 0.00017 -0.00002 0.00018 -0.00019 -0.00018 -0.00003 0.00021 -0.00012 -0.00012 0.00024 -0.00031 0.00013 0.00017 -0.00030 0.00012 0.00018 -0.00017 -0.00019 0.00035 0.00013 -0.00011 0.00014 -0.00007 -0.00008 0.00001 -0.00015 0.00002 0.00014 0.00017 -0.00005 -0.00012 0.00271 0.00239 -0.00362 -0.00369 -0.00367 -0.00029 -0.00049 0.00000 -0.00020 0.00025 0.00026 -0.00005 -0.00004 0.00009 0.00007 0.00029 0.00027 0.00018 0.00006 0.00018 0.00005 0.00008 -0.00015 0.00010 -0.00013 -0.00031 -0.00008 -0.00018 0.00004 -0.00210 -0.00190 -0.00200 -0.00180 -0.00190 -0.00170 0.00026 0.00008 0.00005 -0.00012 3.68725 3.69042 3.69825 2.63660 2.84850 2.68643 2.68739 2.66437 2.66405 2.66393 2.06364 2.66407 2.06369 2.83815 2.09036 2.09585 2.56119 2.07527 2.06967 2.07342 2.01592 2.11734 2.11977 2.04340 2.07768 2.07240 2.13302 2.07773 2.07119 2.13413 2.06508 2.10481 2.11329 2.06389 2.10554 2.11375 2.07823 2.07812 2.12683 1.87014 1.90034 1.88168 1.95401 1.94175 1.91362 2.15924 2.01464 2.10907 2.12015 2.12438 2.03865 1.64277 -1.57959 2.91804 -1.24854 0.82638 -0.06715 3.06008 -3.13136 -0.00413 0.06170 -3.06213 3.12580 0.00196 3.13317 -0.00781 0.00590 -3.13508 -3.12556 0.01213 -0.00167 3.13602 3.14086 -0.00554 -0.00135 3.13544 3.14027 0.00349 0.00260 -3.13418 2.20566 -0.95855 0.12327 -3.04094 -2.02475 1.09424 3.09827 -0.04177 -0.01955 3.12360 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000074 0.000022 0.008129 0.002557 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.016032e-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 1 2 3 4 4 5 5 6 7 8 8 9 9 11 11 11 12 12 13 13 6 7 10 5 11 6 7 8 9 10 14 10 15 12 16 17 13 18 19 20 1.9511 1.9528 1.9569 1.3953 1.5075 1.4216 1.4222 1.4099 1.4098 1.4097 1.0921 1.4098 1.0921 1.5018 1.1062 1.1091 1.3554 1.0982 1.0952 1.0972 -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 = -0.0001|-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 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 5 4 4 6 1 1 5 2 2 5 6 6 10 7 7 10 3 3 8 4 4 4 12 12 16 11 11 13 12 12 19 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 11 6 7 7 5 8 8 5 9 9 10 14 14 10 15 15 8 9 9 12 16 17 16 17 17 13 18 18 19 20 20 115.4937 121.3158 121.4434 117.0889 119.0524 118.7414 122.2013 119.0518 118.6773 122.2633 118.3382 120.589 121.0728 118.2694 120.6313 121.099 119.0831 119.0782 121.8382 107.1436 108.8876 107.8046 111.9607 111.2586 109.6419 123.7244 115.4297 120.8329 121.4658 121.7208 116.8132 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 11 11 5 5 5 4 4 7 7 4 4 6 6 1 1 5 5 2 2 5 5 6 6 14 14 7 7 15 15 4 4 16 16 17 17 11 11 18 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 11 11 12 12 12 5 5 11 11 11 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 6 7 12 16 17 1 8 1 8 2 9 2 9 10 14 10 14 10 15 10 15 3 9 3 9 3 8 3 8 13 18 13 18 13 18 19 20 19 93.9686 -90.641 167.3989 -71.3246 47.5582 -3.8308 175.3575 -179.4139 -0.2257 3.5206 -175.4621 179.0977 0.1151 179.5124 -0.4517 0.3217 -179.6424 -179.092 0.6913 -0.1057 179.6776 179.9533 -0.3092 -0.0828 179.6547 179.9419 0.2043 0.1596 -179.578 126.4949 -54.8118 7.1772 -174.1295 -115.9007 62.7926 177.5029 -2.3983 -1.1228 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 363.8076999999999 AuxInfo=1/0/N:13,12,11,8,9,10,6,7,5,3,1,2,4/E:(4,5)(7,8)(11,12)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,9.3/rA:20BrBrBrOC3C3C3C3C3C3CC3C3HHHHHHH/rB:;;;s4;s1s5;s2s5;s6;s7;s3s8s9;s4;s11;s12;s8;s9;s11;s11;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 5.744773 0.000000 5.672213 5.673089 0.000000 3.095633 3.095319 6.045510 0.000000 2.880313 2.880037 4.679998 1.365512 0.000000 1.896652 4.180329 4.161342 2.390726 1.394939 0.000000 4.180630 1.896349 4.161984 2.390674 1.394951 2.416056 0.000000 2.842432 4.685825 2.855251 3.662844 2.416059 1.394850 2.789791 0.000000 4.686035 2.842402 2.855974 3.662887 2.416099 2.789701 1.394997 2.415867 0.000000 4.154532 4.154388 1.890175 4.155335 2.789823 2.415950 2.416048 1.394823 1.394755 0.000000 3.620633 3.619543 6.809401 1.424726 2.378139 3.225849 3.225514 4.461381 4.461171 4.965038 0.000000 4.521164 4.446664 8.235128 2.371731 3.644623 4.498087 4.466845 5.818078 5.794029 6.365422 1.492708 0.000000 4.820336 5.773291 9.183376 3.439673 4.671119 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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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.21371 0.79496 1.26880 1.03988 1.35610 0.41683 0.24573 0.53057 0.02000 0.01932 0.01888 1.21360 0.79506 1.31895 0.98769 1.35904 0.45797 0.20414 0.53268 0.02304 0.01702 0.01873 1.21335 0.79536 0.94266 1.37982 1.34958 0.15870 0.51911 0.52969 0.00893 0.02530 0.01690 1.13218 0.85951 0.93365 0.89731 0.98255 1.38151 1.12104 0.15037 0.45775 0.33159 1.17430 0.81389 0.76873 0.22736 0.80587 0.93655 0.84610 0.01581 -0.37344 0.14480 1.17440 0.81392 0.73988 0.72131 0.90786 0.83321 0.84148 0.11798 -0.03479 0.28731 1.17440 0.81392 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-1.5876 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 363.8076999999999 AuxInfo=1/0/N:13,12,11,8,9,10,6,7,5,3,1,2,4/E:(4,5)(7,8)(11,12)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,9.3/rA:20BrBrBrOC3C3C3C3C3C3CC3C3HHHHHHH/rB:;;;s4;s1s5;s2s5;s6;s7;s3s8s9;s4;s11;s12;s8;s9;s11;s11;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 5.823745 0.000000 5.796822 5.797216 0.000000 3.138068 3.142301 6.186597 0.000000 2.919198 2.921138 4.793779 1.395274 0.000000 1.951131 4.235979 4.229777 2.455522 1.421591 0.000000 4.234607 1.952752 4.229109 2.457577 1.422185 2.425870 0.000000 2.905253 4.774091 2.915217 3.752125 2.478926 1.409939 2.821517 0.000000 4.774084 2.905654 2.915202 3.753985 2.480039 2.823048 1.409770 2.464102 0.000000 4.220868 4.221181 1.956854 4.230118 2.836928 2.421212 2.420259 1.409741 1.409810 0.000000 3.725623 3.671360 7.031555 1.507492 2.455595 3.361596 3.335045 4.630435 4.610606 5.115191 0.000000 4.761151 4.324672 8.418635 2.421307 3.698591 4.671632 4.490589 6.002291 5.860106 6.478524 1.501830 0.000000 5.227964 5.674316 9.505394 3.544050 4.815889 5.571426 5.749662 6.938943 7.084802 7.575038 2.520460 1.355358 0.000000 3.004421 5.866112 3.025450 4.631519 3.465319 2.178903 3.913575 1.092066 3.454342 2.183840 5.450054 6.813777 7.631999 0.000000 5.866156 3.004600 3.025886 4.633934 3.466586 3.915140 2.179228 3.454538 1.092100 2.184208 5.420271 6.591092 7.865397 4.358795 0.000000 3.185600 4.597805 7.086916 2.139106 2.814095 3.262859 3.900021 4.519648 5.005810 5.234285 1.106177 2.172940 2.673317 5.168849 5.908509 0.000000 4.428130 3.151572 6.777838 2.127231 2.625810 3.663569 3.061913 4.723380 4.265536 4.943859 1.109101 2.166443 3.227050 5.620851 4.931151 1.810671 0.000000 5.463455 3.908905 8.631566 2.694009 3.957515 5.125323 4.494207 6.402184 5.901029 6.703025 2.208613 1.098200 2.137478 7.300151 6.510164 3.123880 2.599577 0.000000 6.200917 6.329181 10.500008 4.425774 5.757344 6.573581 6.623812 7.953223 7.995222 8.556896 3.519492 2.141542 1.095220 8.660642 8.728629 3.766012 4.148893 2.490003 0.000000 4.913112 6.303355 9.536001 3.895460 5.026697 5.536396 6.093710 6.876743 7.339388 7.653208 2.784396 2.145840 1.097203 7.448580 8.192428 2.475756 3.524375 3.121821 1.867479 0.000000 0.3444825 0.2061455 0.1315930 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= 146 146 146 146 146 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 4005 NPrTT= 19359 LenC2= 3821 LenP2D= 13205. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 147 RedAO= T EigKep= 5.70D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 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= 146 146 146 146 146 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 1 1 -461.695343100459 -461.745095742964 -0.049752642505 -461.872455676750 -0.127359933786 -461.874922849460 -0.002467172710 -461.881111491263 -0.006188641803 -461.881837634335 -0.000726143072 -461.881852521029 -0.000014886694 -461.881856116974 -0.000003595946 -461.881856428732 -0.000000311757 -461.881856490888 -0.000000062156 -461.881856492738 -0.000000001850 -461.881856492943 -0.000000000205 -461.881856492972 -0.000000000029 -461.881856492969 0.000000000003 -461.881856493 14 4.338633143460e+02 -2.373524350925e+03 8.208829492507e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=60877178. IVT= 85475 IEndB= 85475 NGot= 4160749568 MDV= 4101493213 LenX= 4101493213 LenY= 4101471163 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= 10878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -2.34989753e-01 -2.21203962e-02 -6.20481491e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 35 35 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.011557276 0.014793142 0.002398008 -0.009631690 -0.016568231 0.001929543 0.023372651 0.001696000 -0.004137382 -0.005943572 -0.001679619 0.035836374 -0.011656478 -0.001526862 -0.002793119 0.014824908 -0.000141568 -0.002255114 0.015477846 0.002855860 -0.002387567 0.008796807 0.015260413 -0.000462417 0.010866883 -0.014221277 -0.000982118 -0.013555269 -0.000882516 0.002111913 -0.019048549 -0.001623778 -0.022077278 0.004946633 -0.004679397 0.003706813 -0.008698480 0.006246781 -0.002340036 0.001124842 0.003647212 -0.000057013 0.001685735 -0.003496424 -0.000175710 -0.000844257 0.007454800 -0.004395931 0.005239406 -0.008242099 -0.005774930 0.002472968 -0.007242570 0.004827707 -0.007848638 0.000474395 0.000587703 -0.000024469 0.007875738 -0.003559449 0.035836374 0.009616663 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -461.893520809950 -461.893637136913 -0.000116326962 -461.893633546795 0.000003590118 -461.893638017311 -0.000004470517 -461.893638076151 -0.000000058840 -461.893638088637 -0.000000012486 -461.893638090718 -0.000000002081 -461.893638090779 -0.000000000061 -461.893638090784 -0.000000000005 -461.893638090795 -0.000000000010 -461.893638091 10 4.330826557482e+02 -2.346572361493e+03 8.079159060204e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=60877178. IVT= 85475 IEndB= 85475 NGot= 4160749568 MDV= 4101493213 LenX= 4101493213 LenY= 4101471163 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= 10878 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 O O O O O O O O O O O O O O O O O O O O O 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 -18.797702 -10.000454 -9.989964 -9.989410 -9.989303 -9.967874 -9.949533 -9.949234 -9.920522 -9.910894 -0.977301 -0.836183 -0.787559 -0.783529 -0.745706 -0.732574 -0.694974 -0.685531 -0.630823 -0.578209 -0.560949 -0.518125 -0.496752 -0.474486 -0.447793 -0.439018 -0.418624 -0.412938 -0.408611 -0.390789 -0.367889 -0.362388 -0.353197 -0.340987 -0.316942 -0.314983 -0.301359 -0.274121 -0.271341 -0.266460 -0.264484 -0.253434 -0.240680 -0.237116 -0.229064 -0.092631 -0.076831 -0.073286 -0.051244 -0.045428 -0.043987 0.022575 0.026679 0.036046 0.040304 0.048928 0.051984 0.052353 0.054486 0.055000 0.065119 0.071082 0.117892 0.118274 0.129668 0.136043 0.152372 0.153481 0.158563 0.175150 0.199865 0.201562 0.210352 0.219955 0.247248 0.259652 0.280756 0.284598 0.289362 0.303496 0.316846 0.321037 0.331874 0.343796 0.346609 0.351053 0.357950 0.366714 0.376119 0.377001 0.378543 0.385032 0.390143 0.397462 0.399686 0.407821 0.415009 0.423050 0.439436 0.457560 0.461889 0.468333 0.476388 0.487743 0.506605 0.521386 0.537569 0.556879 0.568071 0.585256 0.618189 0.651825 0.719711 0.756506 0.756645 0.780874 0.847309 0.865330 0.888483 0.910213 0.937175 0.971885 0.973521 1.021190 1.037360 1.052878 1.071021 1.109649 1.167013 1.225369 1.236276 1.331049 1.346082 1.749710 6.544690 8.057974 8.300165 22.237485 22.375591 22.482153 22.533095 22.563277 22.614849 22.640508 22.671880 22.744005 41.551847 29.116569 15.955762 15.956361 15.957324 15.956415 15.958716 15.954071 15.954164 15.956497 15.956964 2.483068 1.395571 0.841284 0.846601 0.752558 1.498923 1.417583 1.601939 1.638590 1.459622 1.555271 1.310166 1.435095 1.316270 1.299701 1.124788 1.188484 1.213962 1.153926 1.052750 1.242208 1.227803 1.212561 1.380596 1.236982 0.859895 1.206578 0.793335 0.795517 0.837274 0.790770 1.455700 1.480398 1.417080 1.295637 1.457135 1.441722 1.611544 1.463348 1.406941 1.423988 0.529182 0.269239 0.387442 0.684629 0.407607 0.474805 0.374662 0.828915 0.741200 0.347648 1.600199 1.200814 1.181822 1.559643 1.320297 1.184396 1.279694 1.406127 1.259283 1.669670 1.099950 0.912719 1.198918 1.200033 1.473522 1.723468 1.279061 1.298464 1.363142 1.252560 1.352721 1.392303 1.353051 1.922009 1.974904 1.718284 1.549897 1.329157 1.699226 1.602460 1.650782 1.749491 1.597879 1.813933 1.800541 1.701233 1.375974 1.362363 1.266636 1.582463 1.152717 1.361551 1.365005 1.876262 2.007897 2.714977 2.552884 2.862394 2.418772 1.872822 1.996238 2.464090 1.954283 2.001932 2.060823 2.902786 2.732133 2.866182 2.899608 2.789670 2.981359 3.035837 2.829764 2.987947 2.930822 2.770100 2.724598 2.625052 2.603942 2.689551 2.839367 2.789636 5.420160 3.134530 3.506589 3.596457 57.392062 57.398948 57.396323 57.393387 57.392937 57.391393 57.387835 57.394529 57.382086 105.841257 4.330826557482D+02 PT998.100S 2017-06-10T02:26:43.000+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 Br Br Br O C C C C C C C C C H H H H H H H 0.075215 0.072081 0.060611 -0.247454 0.640039 -0.402563 -0.389770 -0.125996 -0.129859 -0.270061 -0.374178 -0.032076 -0.557814 0.272527 0.272254 0.224431 0.224510 0.237286 0.225714 0.225102 0.00000 -9.96787 -9.94953 -9.94923 -9.92052 -9.91089 -0.97730 -0.83618 -0.78756 -0.78353 -0.74571 -0.73257 -0.69497 -0.68553 -0.63082 -0.57821 -0.56095 -0.51812 -0.49675 -0.47449 -0.44779 -0.43902 -0.41862 -0.41294 -0.40861 -0.39079 -0.36789 -0.36239 -0.35320 -0.34099 -0.31694 -0.31498 -0.30136 -0.27412 -0.27134 -0.26646 -0.26448 -0.25343 -0.24068 -0.23712 -0.22906 -0.09263 -0.07683 -0.07329 -0.05124 -0.04543 -0.04399 0.02257 0.02668 0.03605 0.04030 0.04893 0.05198 0.05235 0.05449 0.05500 0.06512 0.07108 0.11789 0.11827 0.12967 0.13604 0.15237 0.15348 0.15856 0.17515 0.19986 0.20156 0.21035 0.21995 0.24725 0.25965 0.28076 0.28460 0.28936 0.30350 0.31685 0.32104 0.33187 0.34380 0.34661 0.35105 0.35795 0.36671 0.37612 0.37700 0.37854 0.38503 0.39014 0.39746 0.39969 0.40782 0.41501 0.42305 0.43944 0.45756 0.46189 0.46833 0.47639 0.48774 0.50661 0.52139 0.53757 0.55688 0.56807 0.58526 0.61819 0.65183 0.71971 0.75651 0.75665 0.78087 0.84731 0.86533 0.88848 0.91021 0.93717 0.97189 0.97352 1.02119 1.03736 1.05288 1.07102 1.10965 1.16701 1.22537 1.23628 1.33105 1.34608 1.74971 6.54469 8.05797 8.30017 22.23749 22.37559 22.48215 22.53310 22.56328 22.61485 22.64051 22.67188 22.74401 41.55185 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.79770 -10.00045 -9.98996 -9.98941 -9.98930 -9.96787 -9.94953 -9.94923 -9.92052 -9.91089 -0.97730 -0.83618 -0.78756 -0.78353 -0.74571 -0.73257 -0.69497 -0.68553 -0.63082 -0.57821 -0.56095 -0.51812 -0.49675 -0.47449 -0.44779 -0.43902 -0.41862 -0.41294 -0.40861 -0.39079 -0.36789 -0.36239 -0.35320 -0.34099 -0.31694 -0.31498 -0.30136 -0.27412 -0.27134 -0.26646 -0.26448 -0.25343 -0.24068 -0.23712 -0.22906 -0.09263 -0.07683 -0.07329 -0.05124 -0.04543 -0.04399 0.02257 0.02668 0.03605 0.04030 0.04893 0.05198 0.05235 0.05449 0.05500 0.06512 0.07108 0.11789 0.11827 0.12967 0.13604 0.15237 0.15348 0.15856 0.17515 0.19986 0.20156 0.21035 0.21995 0.24725 0.25965 0.28076 0.28460 0.28936 0.30350 0.31685 0.32104 0.33187 0.34380 0.34661 0.35105 0.35795 0.36671 0.37612 0.37700 0.37854 0.38503 0.39014 0.39746 0.39969 0.40782 0.41501 0.42305 0.43944 0.45756 0.46189 0.46833 0.47639 0.48774 0.50661 0.52139 0.53757 0.55688 0.56807 0.58526 0.61819 0.65183 0.71971 0.75651 0.75665 0.78087 0.84731 0.86533 0.88848 0.91021 0.93717 0.97189 0.97352 1.02119 1.03736 1.05288 1.07102 1.10965 1.16701 1.22537 1.23628 1.33105 1.34608 1.74971 6.54469 8.05797 8.30017 22.23749 22.37559 22.48215 22.53310 22.56328 22.61485 22.64051 22.67188 22.74401 41.55185 -0.00002 -0.00025 -0.00032 -0.00022 0.00028 0.00000 -0.00021 -0.00014 0.00002 -0.00003 0.01734 0.11201 -0.31742 -0.22695 0.32385 -0.00389 -0.23551 -0.10434 -0.04572 -0.14089 0.08372 -0.00669 -0.05330 0.01186 0.04149 -0.02712 -0.09750 -0.04025 -0.06828 0.00912 0.00733 -0.03282 -0.04580 0.00097 -0.00396 -0.00033 -0.00383 -0.00221 -0.00203 -0.00258 0.00173 -0.00272 -0.00216 -0.00480 -0.00072 -0.10779 -0.00597 0.00277 0.05028 0.11629 -0.11586 -0.00404 -0.03464 -0.01317 0.00993 -0.00085 0.01213 0.01279 0.00458 -0.00488 0.00744 -0.01235 -0.02206 -0.02289 -0.00979 -0.04386 -0.01271 -0.03714 -0.01775 -0.04179 0.03503 0.08533 0.00464 -0.01750 0.06690 -0.03409 -0.00751 -0.03322 -0.03494 0.01232 0.09423 0.06787 0.02446 0.01180 0.05673 -0.03462 0.03514 -0.01370 0.11015 0.00217 0.04461 -0.01812 0.01559 -0.00578 0.00244 0.03418 0.04172 0.03692 -0.00552 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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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.21514 0.78753 1.27451 1.02194 1.35561 0.43830 0.24802 0.54184 0.02089 0.01830 0.01937 1.21507 0.78743 1.28907 1.00712 1.35645 0.45166 0.23610 0.54304 0.02296 0.01734 0.01957 1.21524 0.78772 0.92510 1.37878 1.35254 0.16795 0.53360 0.54378 0.00844 0.02492 0.01801 1.13236 0.85934 0.94436 0.92099 0.95376 1.37774 1.09023 0.17085 0.46223 0.34954 1.17437 0.81396 0.76515 0.28597 0.80104 0.91611 0.83360 0.01330 -0.32300 0.15961 1.17451 0.81392 0.74261 0.72828 0.89884 0.80172 0.82976 0.09737 -0.01357 0.28164 1.17452 0.81392 0.74281 0.72128 0.90320 0.79455 0.83205 0.09193 -0.02076 0.28462 1.17436 0.81405 0.75562 0.51026 0.89491 0.94205 0.78708 -0.03027 0.10697 0.19760 1.17436 0.81405 0.75549 0.51144 0.89709 0.93948 0.78763 -0.01971 0.09757 0.19792 1.17452 0.81402 0.74733 0.67348 0.76580 0.93910 0.82343 -0.01438 0.03735 0.26493 1.17445 0.81408 0.74972 0.67404 0.82840 0.97479 0.77538 0.07343 0.19585 0.09697 1.17447 0.81418 0.76610 0.43469 0.89081 0.88630 0.80219 -0.03559 0.11358 0.17383 1.17448 0.81429 0.75954 0.58110 0.93646 0.87433 0.79000 0.16272 0.19431 0.26054 0.50784 0.21526 0.50781 0.21545 0.51304 0.25686 0.51127 0.25690 0.51211 0.24947 0.51222 0.26393 0.51202 0.26881 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Br Br Br O C C C C C C C C C H H H H H H H 0.058548 0.054196 0.043920 -0.261392 0.559898 -0.355078 -0.338109 -0.152633 -0.155319 -0.225584 -0.357119 -0.020562 -0.547762 0.276896 0.276735 0.230095 0.231825 0.238426 0.223847 0.219171 0.00000 -3.67791529e-01 -4.25314860e-02 -6.86894690e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9348 -0.1081 -1.7459 1.9834 -96.6092 -100.4864 -107.5204 0.0268 2.8480 -1.4500 4.9295 1.0522 -5.9817 0.0268 2.8480 -1.4500 -150.0477 -5.9715 0.0637 -34.9985 -1.0083 -3.4917 -35.9622 -1.8090 -0.4003 7.1838 -4118.8744 -1805.5142 -222.3033 -20.6871 8.5199 -9.1902 -2.4440 43.3543 -0.6462 -1007.9774 -816.2691 -363.8564 -31.6299 9.8754 -6.4795 0 -461.8936381 4.905E-9 4.426E-5 3.6649434,0.7823215,-4.4472649,0.0199365,2.1174489,-1.0780586 C01 [X(C9H7Br3O1)] -0.3677915 -0.0425315 -0.6868947 @ -0.000007302 0.000015975 -0.000003513 -0.000008624 -0.000014011 0.000006957 0.000033031 0.000008162 -0.000002481 0.000052496 0.000021459 -0.000005572 -0.000089288 -0.000055179 0.000001395 0.000054064 -0.000084832 -0.000021278 0.000025806 0.000156435 0.000005093 0.000067482 0.000065218 -0.000007139 0.000078334 -0.000062519 -0.000006233 -0.000187958 0.000005077 0.000015102 0.000010397 0.000004447 -0.000036505 -0.000046446 -0.000012545 0.000005233 0.000047171 -0.000039306 0.000013733 -0.000014159 -0.000012924 -0.000002716 -0.000012615 0.000023708 0.000006766 -0.000002923 -0.000019734 0.000004686 0.000004109 -0.000002935 0.000037443 0.000002565 -0.000000797 -0.000014251 -0.000000666 0.000012049 0.000000392 -0.000005474 -0.000007746 0.000002889 363.8076999999999 AuxInfo=1/0/N:13,12,11,8,9,10,6,7,5,3,1,2,4/E:(4,5)(7,8)(11,12)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,9.3/rA:20BrBrBrOC3C3C3C3C3C3CC3C3HHHHHHH/rB:;;;s4;s1s5;s2s5;s6;s7;s3s8s9;s4;s11;s12;s8;s9;s11;s11;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000076767 EM64L-G09RevD.01 10-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C9H7Br3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 363.8076999999999 0 1 AuxInfo=1/0/N:13,12,11,8,9,10,6,7,5,3,1,2,4/E:(4,5)(7,8)(11,12)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,9.3/rA:20BrBrBrOC3C3C3C3C3C3CC3C3HHHHHHH/rB:;;;s4;s1s5;s2s5;s6;s7;s3s8s9;s4;s11;s12;s8;s9;s11;s11;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27682.inp" -scrdir="/scratch/" chk=000076767-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 000076767 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 79 79 79 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 78.9183361 78.9183361 78.9183361 15.9949146 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 3 3 3 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000178 0.000050 0.023161 0.007745 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.143951e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 643.6801258629 147 325 147 45 45 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 363.8076999999999 AuxInfo=1/0/N:13,12,11,8,9,10,6,7,5,3,1,2,4/E:(4,5)(7,8)(11,12)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,9.3/rA:20BrBrBrOC3C3C3C3C3C3CC3C3HHHHHHH/rB:;;;s4;s1s5;s2s5;s6;s7;s3s8s9;s4;s11;s12;s8;s9;s11;s11;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 5.823745 0.000000 5.796822 5.797216 0.000000 3.138068 3.142302 6.186597 0.000000 2.919198 2.921138 4.793779 1.395274 0.000000 1.951130 4.235980 4.229777 2.455523 1.421592 0.000000 4.234607 1.952752 4.229109 2.457577 1.422185 2.425871 0.000000 2.905253 4.774091 2.915217 3.752126 2.478926 1.409939 2.821517 0.000000 4.774084 2.905654 2.915202 3.753984 2.480038 2.823048 1.409770 2.464102 0.000000 4.220867 4.221182 1.956854 4.230118 2.836927 2.421213 2.420259 1.409740 1.409811 0.000000 3.725623 3.671360 7.031555 1.507492 2.455595 3.361596 3.335045 4.630436 4.610605 5.115191 0.000000 4.761151 4.324673 8.418635 2.421308 3.698591 4.671633 4.490590 6.002292 5.860106 6.478524 1.501830 0.000000 5.227965 5.674316 9.505395 3.544050 4.815890 5.571426 5.749663 6.938944 7.084802 7.575038 2.520461 1.355358 0.000000 3.004421 5.866112 3.025450 4.631519 3.465319 2.178903 3.913575 1.092065 3.454342 2.183840 5.450054 6.813778 7.631999 0.000000 5.866156 3.004601 3.025886 4.633934 3.466585 3.915140 2.179228 3.454538 1.092100 2.184208 5.420271 6.591092 7.865397 4.358795 0.000000 3.185600 4.597805 7.086916 2.139105 2.814095 3.262859 3.900021 4.519648 5.005810 5.234285 1.106177 2.172939 2.673317 5.168849 5.908508 0.000000 4.428129 3.151572 6.777838 2.127231 2.625810 3.663569 3.061913 4.723380 4.265535 4.943859 1.109100 2.166443 3.227050 5.620850 4.931150 1.810670 0.000000 5.463456 3.908905 8.631566 2.694010 3.957516 5.125324 4.494207 6.402185 5.901029 6.703026 2.208614 1.098201 2.137478 7.300151 6.510164 3.123881 2.599577 0.000000 6.200918 6.329182 10.500009 4.425775 5.757345 6.573582 6.623813 7.953224 7.995222 8.556897 3.519493 2.141542 1.095220 8.660643 8.728630 3.766012 4.148894 2.490003 0.000000 4.913113 6.303356 9.536002 3.895460 5.026697 5.536396 6.093710 6.876744 7.339388 7.653208 2.784396 2.145840 1.097203 7.448580 8.192429 2.475756 3.524375 3.121822 1.867479 0.000000 C9H7Br3O 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 0 363.8076999999999 AuxInfo=1/0/N:13,12,11,8,9,10,6,7,5,3,1,2,4/E:(4,5)(7,8)(11,12)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,9.3/rA:20BrBrBrOC3C3C3C3C3C3CC3C3HHHHHHH/rB:;;;s4;s1s5;s2s5;s6;s7;s3s8s9;s4;s11;s12;s8;s9;s11;s11;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;; 0.3444825 0.2061455 0.1315930 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= 4005 NPrTT= 19359 LenC2= 3821 LenP2D= 13205. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 147 RedAO= T EigKep= 5.70D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 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= 145 146 146 146 146 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 1 1 -461.730021446293 -461.769814849332 -0.039793403039 -461.881375268928 -0.111560419596 -461.883609562356 -0.002234293428 -461.892775759804 -0.009166197448 -461.893604584651 -0.000828824848 -461.893625015377 -0.000020430726 -461.893630323509 -0.000005308131 -461.893630668725 -0.000000345217 -461.893630798613 -0.000000129888 -461.893630801618 -0.000000003005 -461.893630801972 -0.000000000354 -461.893630801988 -0.000000000017 -461.893630802003 -0.000000000015 -461.893630802 14 4.330826568150e+02 -2.346572252878e+03 8.079158393984e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=60877120. IVT= 85417 IEndB= 85417 NGot= 939524096 MDV= 880267799 LenX= 880267799 LenY= 880245749 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= 10878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 939523745 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=60797930. 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= 10878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 7.29D-15 1.59D-09 XBig12= 3.93D+02 1.09D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 7.29D-15 1.59D-09 XBig12= 8.47D+01 1.32D+00. 60 vectors produced by pass 2 Test12= 7.29D-15 1.59D-09 XBig12= 1.05D+00 1.98D-01. 60 vectors produced by pass 3 Test12= 7.29D-15 1.59D-09 XBig12= 1.83D-03 6.00D-03. 50 vectors produced by pass 4 Test12= 7.29D-15 1.59D-09 XBig12= 3.76D-07 6.32D-05. 10 vectors produced by pass 5 Test12= 7.29D-15 1.59D-09 XBig12= 6.28D-11 1.14D-06. 2 vectors produced by pass 6 Test12= 7.29D-15 1.59D-09 XBig12= 6.67D-15 7.18D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 302 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 153.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 225.986 6.318 173.163 2.683 -3.903 60.649 370.424 18.215 321.619 11.424 -9.504 91.879 (Enter /mnt/data/applications/G09/g09/l716.exe) PT839.300S 2017-06-10T02:31:10.000+02:00 -18.79770 -10.00046 -9.98996 -9.98941 -9.98930 -9.96788 -9.94953 -9.94923 -9.92052 -9.91089 -0.97730 -0.83618 -0.78756 -0.78353 -0.74571 -0.73258 -0.69497 -0.68553 -0.63082 -0.57821 -0.56095 -0.51813 -0.49675 -0.47449 -0.44779 -0.43902 -0.41862 -0.41294 -0.40861 -0.39079 -0.36789 -0.36239 -0.35320 -0.34099 -0.31694 -0.31498 -0.30136 -0.27412 -0.27134 -0.26646 -0.26448 -0.25343 -0.24068 -0.23712 -0.22906 -0.09263 -0.07683 -0.07328 -0.05124 -0.04543 -0.04399 0.02255 0.02667 0.03601 0.04028 0.04892 0.05199 0.05236 0.05449 0.05499 0.06511 0.07108 0.11789 0.11827 0.12966 0.13604 0.15236 0.15348 0.15856 0.17515 0.19987 0.20157 0.21034 0.21995 0.24725 0.25965 0.28076 0.28460 0.28941 0.30350 0.31685 0.32105 0.33189 0.34379 0.34661 0.35105 0.35794 0.36672 0.37613 0.37700 0.37854 0.38503 0.39015 0.39747 0.39968 0.40782 0.41500 0.42303 0.43943 0.45755 0.46189 0.46834 0.47638 0.48775 0.50658 0.52139 0.53757 0.55688 0.56807 0.58525 0.61820 0.65181 0.71972 0.75652 0.75663 0.78087 0.84731 0.86532 0.88848 0.91020 0.93718 0.97188 0.97352 1.02119 1.03735 1.05289 1.07102 1.10964 1.16702 1.22537 1.23629 1.33106 1.34609 1.74971 6.54468 8.05797 8.30015 22.23749 22.37559 22.48215 22.53310 22.56328 22.61485 22.64051 22.67188 22.74401 41.55185 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 Br Br Br O C C C C C C C C C H H H H H H H 0.058517 0.054193 0.043930 -0.261401 0.560044 -0.355102 -0.338131 -0.152629 -0.155349 -0.225633 -0.357147 -0.020556 -0.547765 0.276896 0.276742 0.230104 0.231840 0.238425 0.223850 0.219171 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Br Br Br O C C C C C C C C C 0.058517 0.054193 0.043930 -0.261401 0.560044 -0.355102 -0.338131 0.124267 0.121394 -0.225633 0.104796 0.217869 -0.104745 0.00000 -3.34572492e-01 4.14443700e-02 7.03778138e-01 2.25985690e+02 6.31794475e+00 1.73162985e+02 2.68326067e+00 -3.90343589e+00 6.06487066e+01 -7.8899 -2.8305 -0.0004 -0.0002 0.0002 3.6178 25.0062 33.0290 74.8298 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 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