Gaussian 09 GINC-KIMIK2070 CBGUSER 000224162 EM64L-G09RevD.01 2-Dec-2017 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 479.6991999999998 0 1 AuxInfo=1/0/N:9,10,11,13,12,14,15,16,1,3,2,4,5,7,6,8/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,15)(14,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,14.1,16.1/rA:18BrBrBrBrOOO1O1C3C3C3C3C3C3C3C3HH/rB:;;;;;;;;;s1s9;s2s10s11;s3s9;s4s10s13;s5s7s9;s6s8s10;s5;s6;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25744.inp" -scrdir="/scratch/" chk=000224162.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000224162 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 79 79 79 79 16 16 16 16 12 12 12 12 12 12 12 12 1 1 78.9183361 78.9183361 78.9183361 78.9183361 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 5 5 6 6 7 8 9 9 9 10 10 10 11 13 11 12 13 14 15 17 16 18 15 16 11 13 15 12 14 16 12 14 1.8916 1.8916 1.8916 1.8916 1.3686 0.9999 1.3686 0.9999 1.2025 1.2025 1.4018 1.4018 1.4996 1.4018 1.4018 1.4996 1.4014 1.4014 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 16 11 11 13 12 12 14 1 1 9 2 2 10 3 3 9 4 4 10 5 5 7 6 6 8 5 6 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 18 13 15 15 14 16 16 9 12 12 10 11 11 9 14 14 10 13 13 7 9 9 8 10 10 112.5362 112.5367 120.5166 119.738 119.7388 120.5166 119.7382 119.7385 119.0738 121.1849 119.7413 119.0737 121.1848 119.7414 119.0743 121.1844 119.7413 119.0743 121.1842 119.7414 122.034 108.9848 128.9813 122.0344 108.9853 128.9803 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 18 18 13 13 15 15 11 11 15 15 11 11 13 13 14 14 16 16 12 12 16 16 12 12 14 14 1 1 9 9 3 3 9 9 5 5 6 6 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 15 15 16 16 11 11 11 11 13 13 13 13 15 15 15 15 12 12 12 12 14 14 14 14 16 16 16 16 12 12 12 12 14 14 14 14 7 9 8 10 1 12 1 12 3 14 3 14 5 7 5 7 2 11 2 11 4 13 4 13 6 8 6 8 2 10 2 10 4 10 4 10 0.0027 179.9978 -0.0047 -179.9939 179.7723 -0.3137 -1.1713 178.7427 -179.7651 0.3165 1.1785 -178.7399 90.4375 -89.5678 -90.4986 89.496 179.7702 -0.3136 -1.1735 178.7427 -179.7627 0.3164 1.1809 -178.7399 90.4341 -89.5542 -90.5022 89.5096 0.1363 -179.7781 -179.7758 0.3098 -0.1512 179.7679 179.7655 -0.3154 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 90 108 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 18 18 18 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= 4656 NPrTT= 22860 LenC2= 4399 LenP2D= 15219. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 168 RedAO= T EigKep= 2.87D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00772 0.00772 0.01207 0.01593 0.01636 0.01934 0.02065 0.02066 0.02067 0.02068 0.02068 0.02068 0.02107 0.02107 0.05021 0.11462 0.15229 0.16000 0.18666 0.18666 0.18674 0.19719 0.24835 0.24983 0.24985 0.24997 0.25000 0.25000 0.25000 0.25000 0.25000 0.25630 0.25919 0.31799 0.32424 0.34167 0.41811 0.41853 0.42889 0.45338 0.45386 0.47665 0.47698 0.47742 0.51246 0.51439 0.86200 1.03592 RFO step: Lambda=-2.74918895D-06. 1 2 3 0.00204370 0.00000423 0.00000000 0.00000288 0.00000121 0.00000121 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 3.67003 3.67005 3.67005 3.67003 2.62960 1.88410 2.62960 1.88410 2.35433 2.35433 2.67583 2.67583 2.85751 2.67585 2.67581 2.85751 2.67248 2.67247 1.91587 1.91587 2.09085 2.09588 2.09590 2.09085 2.09592 2.09586 2.06855 2.11844 2.09620 2.06865 2.11841 2.09613 2.06860 2.11845 2.09614 2.06850 2.11848 2.09620 2.16316 1.93298 2.18705 2.16315 1.93298 2.18704 -0.00065 -3.14094 0.00284 3.13872 3.13997 -0.00370 -0.03748 3.10204 -3.13999 0.00370 0.03745 -3.10204 1.58807 -1.55219 -1.58948 1.55344 3.14002 -0.00370 -0.03743 3.10204 -3.13996 0.00370 0.03749 -3.10204 1.59180 -1.55559 -1.58575 1.55004 -0.00062 -3.14002 -3.14007 0.00371 0.00057 3.14004 3.14000 -0.00371 0.00001 0.00000 0.00000 0.00002 0.00007 -0.00012 0.00007 -0.00012 -0.00019 -0.00019 -0.00019 -0.00019 0.00036 -0.00022 -0.00015 0.00036 0.00030 0.00031 0.00011 0.00011 0.00007 -0.00003 -0.00005 0.00007 -0.00007 0.00000 -0.00009 0.00016 -0.00007 -0.00020 0.00019 0.00001 -0.00015 0.00015 0.00000 -0.00003 0.00011 -0.00008 0.00018 -0.00022 0.00004 0.00018 -0.00022 0.00004 0.00004 -0.00004 -0.00016 0.00016 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00004 -0.00004 0.00004 -0.00003 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00017 0.00016 -0.00016 0.00016 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00013 0.00012 0.00012 0.00014 0.00118 -0.00007 0.00118 -0.00007 -0.00045 -0.00045 -0.00036 -0.00036 0.00133 -0.00038 -0.00035 0.00133 0.00031 0.00031 -0.00001 -0.00001 0.00024 -0.00010 -0.00012 0.00024 -0.00014 -0.00008 0.00004 0.00011 -0.00015 -0.00006 0.00014 -0.00009 -0.00001 0.00011 -0.00009 0.00008 0.00008 -0.00016 0.00052 -0.00161 0.00109 0.00051 -0.00161 0.00109 0.00062 -0.00062 -0.00271 0.00276 0.00075 0.00055 0.00144 0.00125 -0.00070 -0.00055 -0.00140 -0.00125 0.00027 -0.00099 0.00097 -0.00029 0.00070 0.00055 0.00140 0.00125 -0.00074 -0.00055 -0.00144 -0.00124 -0.00330 0.00227 -0.00259 0.00297 -0.00091 -0.00075 -0.00071 -0.00055 0.00090 0.00070 0.00075 0.00055 -0.00018 -0.00018 -0.00018 -0.00018 -0.00060 -0.00017 -0.00060 -0.00017 -0.00015 -0.00015 -0.00005 -0.00005 0.00007 -0.00005 -0.00005 0.00007 0.00034 0.00034 0.00081 0.00081 0.00021 -0.00011 -0.00011 0.00021 -0.00011 -0.00011 -0.00018 0.00029 -0.00011 -0.00019 0.00029 -0.00010 -0.00019 0.00029 -0.00010 -0.00018 0.00029 -0.00011 0.00029 -0.00005 -0.00023 0.00029 -0.00005 -0.00023 0.00006 -0.00006 -0.00008 0.00007 -0.00014 -0.00009 -0.00022 -0.00017 0.00012 0.00009 0.00021 0.00017 0.00012 0.00000 0.00004 -0.00008 -0.00014 -0.00009 -0.00022 -0.00017 0.00013 0.00009 0.00021 0.00017 -0.00002 0.00014 -0.00010 0.00006 0.00019 0.00014 0.00014 0.00009 -0.00016 -0.00012 -0.00013 -0.00009 -0.00005 -0.00007 -0.00006 -0.00005 0.00059 -0.00024 0.00059 -0.00024 -0.00060 -0.00060 -0.00041 -0.00041 0.00140 -0.00043 -0.00039 0.00140 0.00064 0.00065 0.00080 0.00080 0.00046 -0.00021 -0.00023 0.00046 -0.00025 -0.00018 -0.00015 0.00040 -0.00026 -0.00024 0.00044 -0.00019 -0.00020 0.00040 -0.00020 -0.00010 0.00037 -0.00026 0.00080 -0.00166 0.00086 0.00081 -0.00165 0.00086 0.00068 -0.00068 -0.00280 0.00284 0.00061 0.00046 0.00122 0.00107 -0.00058 -0.00046 -0.00119 -0.00107 0.00039 -0.00100 0.00102 -0.00037 0.00056 0.00046 0.00118 0.00108 -0.00061 -0.00046 -0.00123 -0.00108 -0.00332 0.00240 -0.00269 0.00303 -0.00072 -0.00062 -0.00057 -0.00047 0.00074 0.00058 0.00062 0.00046 3.66999 3.66999 3.66999 3.66999 2.63018 1.88386 2.63019 1.88386 2.35372 2.35373 2.67542 2.67542 2.85891 2.67542 2.67542 2.85891 2.67313 2.67313 1.91667 1.91667 2.09130 2.09567 2.09567 2.09130 2.09567 2.09567 2.06840 2.11884 2.09594 2.06840 2.11884 2.09594 2.06840 2.11884 2.09594 2.06840 2.11884 2.09594 2.16396 1.93132 2.18790 2.16396 1.93132 2.18790 0.00003 3.14157 0.00004 3.14156 3.14058 -0.00324 -0.03625 3.10311 -3.14057 0.00324 0.03627 -3.10311 1.58846 -1.55319 -1.58847 1.55307 3.14058 -0.00323 -0.03625 3.10312 -3.14057 0.00324 0.03627 -3.10311 1.58848 -1.55319 -1.58845 1.55307 -0.00134 -3.14064 -3.14064 0.00324 0.00131 3.14063 3.14062 -0.00325 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000362 0.000125 0.007862 0.002045 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.565770e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 3 4 5 5 6 6 7 8 9 9 9 10 10 10 11 13 11 12 13 14 15 17 16 18 15 16 11 13 15 12 14 16 12 14 1.9421 1.9421 1.9421 1.9421 1.3915 0.997 1.3915 0.997 1.2459 1.2459 1.416 1.416 1.5121 1.416 1.416 1.5121 1.4142 1.4142 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = 0.0003|-DE/DX = 0.0003 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 15 16 11 11 13 12 12 14 1 1 9 2 2 10 3 3 9 4 4 10 5 5 7 6 6 8 5 6 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 18 13 15 15 14 16 16 9 12 12 10 11 11 9 14 14 10 13 13 7 9 9 8 10 10 109.7711 109.7711 119.7966 120.0852 120.0862 119.7966 120.0876 120.0838 118.519 121.3776 120.1033 118.5247 121.3757 120.0994 118.522 121.3781 120.0997 118.5164 121.3799 120.1036 123.9398 110.7516 125.3086 123.9395 110.7514 125.3083 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-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 17 17 18 18 13 13 15 15 11 11 15 15 11 11 13 13 14 14 16 16 12 12 16 16 12 12 14 14 1 1 9 9 3 3 9 5 5 6 6 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 15 15 16 16 11 11 11 11 13 13 13 13 15 15 15 15 12 12 12 12 14 14 14 14 16 16 16 16 12 12 12 12 14 14 14 7 9 8 10 1 12 1 12 3 14 3 14 5 7 5 7 2 11 2 11 4 13 4 13 6 8 6 8 2 10 2 10 4 10 4 -0.0374 180.0376 0.1624 179.8355 179.9073 -0.2119 -2.1472 177.7337 -179.9084 0.212 2.146 -177.7336 90.9898 -88.934 -91.0706 89.0056 179.91 -0.2118 -2.1445 177.7337 -179.9062 0.2119 2.1482 -177.7336 91.2035 -89.1289 -90.857 88.8106 -0.0355 -179.9102 -179.9129 0.2124 0.0328 179.9112 179.909 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-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 0 479.6991999999998 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0.39977 -0.01685 -0.00080 0.33332 0.00001 0.00027 0.52496 0.38773 -0.62520 0.00003 0.18085 0.16303 -0.00037 0.00023 -0.12900 -0.27396 -0.66692 0.30841 -0.29541 0.40545 0.09406 0.22971 0.07242 0.00000 0.03339 0.00000 -0.00481 -0.00289 -0.00457 0.00000 -0.00304 0.00001 -0.00119 -0.00156 -0.01800 -0.01673 0.00138 0.00501 0.00037 -0.00016 -0.00003 -0.00004 -0.00115 -0.00066 0.00001 0.00107 0.00024 0.00001 -0.00097 0.00136 0.00368 -0.00339 -0.00430 0.00579 -0.00836 0.00000 -0.00698 0.00000 0.00295 0.01284 0.00000 -0.03339 0.05854 0.00002 -0.06343 0.00002 0.03682 -0.05541 -0.01659 -0.02480 -0.00003 -0.00294 0.00000 -0.00466 0.00002 -0.03303 0.00001 0.07034 0.07225 -0.00008 0.03909 -0.00004 0.01067 0.00000 -0.00001 0.00001 0.02109 -0.01807 0.02965 -0.00005 0.01552 0.02344 0.00001 -0.12671 -0.06541 0.00013 -0.00026 0.00001 0.00007 -0.01942 0.00023 0.59816 0.77410 -0.03298 0.02464 0.00055 0.24790 -0.00032 0.00011 -0.60802 0.00014 -0.42170 0.49874 0.00027 -0.71842 -0.00197 -0.43493 0.19041 -0.17492 -0.00068 0.00003 -0.39645 -0.00108 0.15858 -0.43748 -0.55811 0.06407 0.00166 0.34408 0.00005 0.01555 -0.43070 -0.12035 0.00011 0.00010 0.00000 0.17568 -0.00004 -0.00013 0.06827 0.00035 0.00008 0.13498 -0.12944 0.07905 -0.00036 0.40616 -0.00005 0.04193 -0.00019 0.32040 -0.25597 0.00018 -0.10548 0.28649 -0.26014 0.05196 0.10038 0.00005 -0.06724 -0.01444 -0.00002 0.02873 -0.00026 -0.04445 -0.02140 -0.52863 0.00112 -1.10564 0.12737 0.00308 -1.20030 0.00038 -0.00067 -0.94572 -0.49323 0.73443 -0.00003 0.11201 -0.89024 0.00122 -0.00042 -0.63549 -0.47574 -0.28877 0.24539 0.25034 -0.26081 -0.19863 -0.25089 0.13969 -0.00020 -0.03542 0.00019 -0.04718 0.03026 0.06318 -0.00001 0.06088 0.00001 -0.02774 -0.02084 -0.00571 -0.00079 -0.00201 -0.00072 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 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 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 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S 1.21549 0.80388 1.25773 1.04357 1.36300 0.40078 0.23358 0.52011 0.00901 0.01232 0.01569 1.21549 0.80388 1.25769 1.04362 1.36300 0.40075 0.23361 0.52011 0.00901 0.01233 0.01569 1.21549 0.80388 1.25769 1.04361 1.36300 0.40076 0.23361 0.52011 0.00901 0.01233 0.01569 1.21549 0.80388 1.25773 1.04357 1.36300 0.40079 0.23358 0.52012 0.00901 0.01232 0.01569 1.13233 0.85941 0.95404 0.87385 1.06519 1.25936 1.13607 0.27187 0.49945 0.32154 1.13233 0.85941 0.95404 0.87385 1.06519 1.25936 1.13607 0.27187 0.49945 0.32154 1.13248 0.85917 0.97816 0.84044 1.21545 1.01172 1.17440 0.31597 0.33836 0.27792 1.13248 0.85917 0.97816 0.84044 1.21545 1.01172 1.17439 0.31597 0.33836 0.27792 1.17426 0.81385 0.75816 0.31322 0.90034 0.90763 0.82749 0.00418 -0.53868 0.14594 1.17426 0.81385 0.75816 0.31322 0.90034 0.90763 0.82749 0.00418 -0.53868 0.14594 1.17438 0.81386 0.73252 0.76796 0.89875 0.84038 0.84203 0.08156 -0.02097 0.27264 1.17438 0.81386 0.73252 0.76795 0.89874 0.84039 0.84203 0.08153 -0.02096 0.27264 1.17438 0.81386 0.73251 0.76799 0.89874 0.84039 0.84203 0.08161 -0.02095 0.27264 1.17438 0.81386 0.73251 0.76799 0.89875 0.84038 0.84203 0.08163 -0.02097 0.27265 1.17451 0.81379 0.80206 0.25507 0.92429 0.74503 0.82124 0.16791 0.22794 0.08329 1.17451 0.81379 0.80206 0.25507 0.92429 0.74503 0.82124 0.16791 0.22794 0.08329 0.46655 0.13814 0.46655 0.13814 0.0000 -0.0014 -0.0001 0.0014 -112.1011 -119.3506 -134.6144 -0.0002 -15.8000 -0.0007 9.9209 2.6714 -12.5923 -0.0002 -15.8000 -0.0007 0.0040 0.0298 -0.0059 0.0006 -0.0416 -0.0018 -0.0003 0.0070 -0.0027 -0.0089 -3003.0116 -2946.6081 -345.2786 -0.0045 -400.5318 0.0103 0.0512 -13.7622 0.0644 -1035.6293 -691.9832 -600.7108 0.0085 6.8293 -0.0008 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 479.6991999999998 AuxInfo=1/0/N:9,10,11,13,12,14,15,16,1,3,2,4,5,7,6,8/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,15)(14,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,14.1,16.1/rA:18BrBrBrBrOOO1O1C3C3C3C3C3C3C3C3HH/rB:;;;;;;;;;s1s9;s2s10s11;s3s9;s4s10s13;s5s7s9;s6s8s10;s5;s6;/rC:;;;;;;;;;;;;;;;;;; 0.000000 3.436574 0.000000 5.766196 6.712689 0.000000 6.712588 5.766198 3.436703 0.000000 3.587938 6.057394 3.589541 6.058378 0.000000 6.059804 3.592104 6.055967 3.585380 7.354901 0.000000 3.618956 6.159123 3.620082 6.159790 2.329023 7.080465 0.000000 6.160819 3.621942 6.158086 3.617091 7.080463 2.329021 7.551163 0.000000 2.898748 4.259603 2.898799 4.259600 2.390388 5.034945 2.452836 5.148879 0.000000 4.259590 2.898847 4.259614 2.898701 5.034947 2.390386 5.148883 2.452834 2.834551 0.000000 1.942098 2.937988 4.230766 4.770631 3.258937 4.520558 3.338263 4.623077 1.415989 2.452265 0.000000 2.938005 1.942108 4.770722 4.230702 4.519241 3.260797 4.622158 3.339571 2.452305 1.415998 1.414217 0.000000 4.230727 4.770724 1.942107 2.938032 3.259639 4.518401 3.338744 4.621551 1.415989 2.452297 2.450048 2.828950 0.000000 4.770633 4.230793 2.938017 1.942097 4.519721 3.257776 4.622477 3.337430 2.452257 1.415980 2.828872 2.450048 1.414212 0.000000 3.127195 5.468815 3.127307 5.468885 1.391523 6.501477 1.245856 6.641996 1.512130 4.346156 2.537368 3.836856 2.537380 3.836832 0.000000 5.468885 3.127425 5.468818 3.127080 6.501481 1.391524 6.642002 1.245857 4.346157 1.512131 3.836853 2.537407 3.836837 2.537343 5.858033 0.000000 4.149435 6.919558 4.151693 6.920960 0.997021 8.284966 2.426241 8.075319 3.265181 5.995279 4.120812 5.440612 4.121732 5.441285 1.966974 7.475074 0.000000 6.923059 4.155359 6.917455 4.145770 8.284963 0.997021 8.075320 2.426239 5.995275 3.265180 5.442444 4.123260 5.439446 4.119278 7.475069 1.966975 9.229019 0.000000 0.2359681 0.1814365 0.1064342 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= 163 163 163 163 163 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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= 4656 NPrTT= 22860 LenC2= 4391 LenP2D= 15135. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 168 RedAO= T EigKep= 3.40D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 163 163 163 163 163 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -659.390351608036 -659.227710587630 0.162641020406 -659.549009006640 -0.321298419010 -659.467067406758 0.081941599882 -659.663648706413 -0.196581299655 -659.690762507293 -0.027113800880 -659.692033247319 -0.001270740026 -659.692219659262 -0.000186411943 -659.692233595015 -0.000013935754 -659.692235456550 -0.000001861534 -659.692235555306 -0.000000098756 -659.692235555568 -0.000000000262 -659.692235555785 -0.000000000217 -659.692235555776 0.000000000009 -659.692235555799 -0.000000000023 -659.692235555788 0.000000000011 -659.692235556 16 6.223446196299e+02 -3.400514287346e+03 1.180188668661e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288900. IVT= 105274 IEndB= 105274 NGot= 402653184 MDV= 301777605 LenX= 301777605 LenY= 301748940 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 1.84470307e-05 -5.66232135e-04 -3.07158142e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 35 35 35 8 8 8 8 6 6 6 6 6 6 6 6 1 1 -0.011517109 -0.016616814 -0.000354646 0.011518002 -0.016616577 0.000356311 -0.011520460 0.016614317 -0.000353069 0.011519759 0.016614958 0.000352376 -0.006986080 -0.000014602 0.028871647 0.006985743 -0.000007271 -0.028872876 -0.032948838 0.000028795 -0.062686424 0.032947165 0.000039037 0.062683460 -0.003484779 -0.000003024 -0.003633621 0.003487600 0.000009284 0.003634146 0.002002981 0.005230496 -0.000279490 -0.002000889 0.005227010 0.000278268 0.002004825 -0.005227019 -0.000280598 -0.002007718 -0.005227471 0.000279327 0.024501284 -0.000013318 0.040952338 -0.024502065 -0.000040151 -0.040947573 0.004412361 0.000000741 -0.003131985 -0.004411782 0.000001611 0.003132409 0.062686424 0.018368535 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -659.705286622935 -659.705346131981 -0.000059509046 -659.705327416136 0.000018715845 -659.705347718790 -0.000020302654 -659.705348645745 -0.000000926955 -659.705348702519 -0.000000056774 -659.705348704335 -0.000000001816 -659.705348704509 -0.000000000174 -659.705348704528 -0.000000000020 -659.705348704532 -0.000000000004 -659.705348705 10 6.214870312089e+02 -3.370849506974e+03 1.165881492254e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288900. IVT= 105274 IEndB= 105274 NGot= 402653184 MDV= 301777605 LenX= 301777605 LenY= 301748940 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.839234 -18.839234 -18.799566 -18.799566 -10.075584 -10.075568 -10.013604 -10.013573 -10.013297 -10.013281 -9.987478 -9.987454 -1.048145 -1.048120 -0.969191 -0.969157 -0.871893 -0.820752 -0.803985 -0.782178 -0.767106 -0.736431 -0.692573 -0.676624 -0.611836 -0.584973 -0.570973 -0.510342 -0.506086 -0.497873 -0.441855 -0.441311 -0.423246 -0.420248 -0.418220 -0.414282 -0.407373 -0.405463 -0.366974 -0.365792 -0.359870 -0.348737 -0.324054 -0.308432 -0.303623 -0.303141 -0.294172 -0.291377 -0.280843 -0.273364 -0.269773 -0.266863 -0.264977 -0.250866 -0.242075 -0.110399 -0.102023 -0.093447 -0.093169 -0.090430 -0.079192 -0.066930 -0.025682 -0.005164 0.006606 0.033849 0.034064 0.036848 0.039336 0.041291 0.049121 0.053389 0.065284 0.066012 0.070180 0.075725 0.093189 0.093842 0.116030 0.124360 0.168788 0.180880 0.197826 0.212931 0.216527 0.227689 0.232928 0.239047 0.269264 0.302026 0.304343 0.305400 0.307397 0.313329 0.329145 0.340294 0.343824 0.348707 0.358339 0.366057 0.372680 0.377488 0.385303 0.392945 0.397573 0.401368 0.414959 0.434520 0.436676 0.436849 0.444087 0.444430 0.450373 0.457049 0.467444 0.479530 0.483725 0.498902 0.512685 0.543401 0.546953 0.559137 0.598683 0.626040 0.630251 0.653065 0.683920 0.699090 0.719416 0.723648 0.741158 0.763236 0.782461 0.792108 0.796738 0.836218 0.853053 0.861676 0.945685 0.967234 1.003544 1.007285 1.010683 1.035016 1.044067 1.088693 1.090300 1.175435 1.555383 1.570851 1.605435 1.644461 7.111148 8.053855 9.005740 9.146183 22.203058 22.465951 22.471284 22.505389 22.526530 22.627271 22.629804 22.791514 41.420325 41.423398 41.484624 41.494604 29.115850 29.115978 29.116781 29.116797 15.955265 15.957130 15.954430 15.957849 15.955300 15.956676 15.951629 15.954346 2.515932 2.517115 2.858636 2.859321 1.364086 0.900737 1.095873 0.640209 0.754047 1.210168 1.356507 1.676425 1.967151 1.438506 1.830385 1.264244 1.335654 1.798842 2.454611 2.340335 1.126556 1.645291 1.084190 1.541067 1.091600 1.761573 1.239799 2.372596 2.237681 0.883686 1.042986 1.926050 0.758568 2.406217 0.780682 1.213536 0.860713 0.932371 1.734963 0.858250 2.212048 1.708462 1.037815 1.485318 1.659804 1.547117 2.254019 1.813032 1.956578 1.610058 1.537777 0.947895 1.427763 0.861453 0.221223 0.927563 0.272136 0.514845 0.206433 0.696393 0.597854 0.252744 0.537263 0.222028 0.808322 0.427825 2.706786 3.002084 1.529856 1.844972 0.949527 1.401085 1.526877 1.984901 1.855156 1.275020 1.284671 1.846490 1.154745 1.195549 2.076164 1.585750 1.118605 1.358722 2.298765 1.124945 2.156628 2.192179 1.159175 2.244937 1.609278 1.565511 1.771666 1.263259 1.887279 2.580995 1.643020 1.752044 1.173335 1.046934 1.095533 2.301623 2.398785 1.610388 1.035198 2.709274 2.576591 3.104075 1.723908 2.434040 2.478299 2.666683 2.490338 2.668775 2.169771 2.152072 2.251127 2.035720 2.843632 2.733333 2.944530 2.342856 2.643544 2.123989 2.692656 2.741714 2.774131 2.473100 2.850628 2.892832 2.791802 3.088901 3.012306 2.539881 3.011552 3.214024 4.880735 4.820484 5.161199 5.190731 3.336884 3.565030 3.809925 3.785251 57.393773 57.405101 57.383481 57.396490 57.390998 57.376337 57.388910 57.362753 105.854437 105.853680 105.844945 105.842296 6.214870312089D+02 PT924.400S Sat Dec 2 16:14:25 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Br Br Br Br O O O O C C C C C C C C H H 0.124825 0.124820 0.124822 0.124824 -0.373111 -0.373109 -0.144063 -0.144065 0.693624 0.693623 -0.403094 -0.403070 -0.403191 -0.403208 -0.015124 -0.015121 0.395308 0.395309 0.00000 -10.07557 -10.01360 -10.01357 -10.01330 -10.01328 -9.98748 -9.98745 -1.04815 -1.04812 -0.96919 -0.96916 -0.87189 -0.82075 -0.80399 -0.78218 -0.76711 -0.73643 -0.69257 -0.67662 -0.61184 -0.58497 -0.57097 -0.51034 -0.50609 -0.49787 -0.44186 -0.44131 -0.42325 -0.42025 -0.41822 -0.41428 -0.40737 -0.40546 -0.36697 -0.36579 -0.35987 -0.34874 -0.32405 -0.30843 -0.30362 -0.30314 -0.29417 -0.29138 -0.28084 -0.27336 -0.26977 -0.26686 -0.26498 -0.25087 -0.24207 -0.11040 -0.10202 -0.09345 -0.09317 -0.09043 -0.07919 -0.06693 -0.02568 -0.00516 0.00661 0.03385 0.03406 0.03685 0.03934 0.04129 0.04912 0.05339 0.06528 0.06601 0.07018 0.07572 0.09319 0.09384 0.11603 0.12436 0.16879 0.18088 0.19783 0.21293 0.21653 0.22769 0.23293 0.23905 0.26926 0.30203 0.30434 0.30540 0.30740 0.31333 0.32914 0.34029 0.34382 0.34871 0.35834 0.36606 0.37268 0.37749 0.38530 0.39295 0.39757 0.40137 0.41496 0.43452 0.43668 0.43685 0.44409 0.44443 0.45037 0.45705 0.46744 0.47953 0.48372 0.49890 0.51268 0.54340 0.54695 0.55914 0.59868 0.62604 0.63025 0.65307 0.68392 0.69909 0.71942 0.72365 0.74116 0.76324 0.78246 0.79211 0.79674 0.83622 0.85305 0.86168 0.94569 0.96723 1.00354 1.00728 1.01068 1.03502 1.04407 1.08869 1.09030 1.17543 1.55538 1.57085 1.60544 1.64446 7.11115 8.05385 9.00574 9.14618 22.20306 22.46595 22.47128 22.50539 22.52653 22.62727 22.62980 22.79151 41.42033 41.42340 41.48462 41.49460 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.83923 -18.83923 -18.79957 -18.79957 -10.07558 -10.07557 -10.01360 -10.01357 -10.01330 -10.01328 -9.98748 -9.98745 -1.04815 -1.04812 -0.96919 -0.96916 -0.87189 -0.82075 -0.80399 -0.78218 -0.76711 -0.73643 -0.69257 -0.67662 -0.61184 -0.58497 -0.57097 -0.51034 -0.50609 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-0.03472 0.00011 0.00052 0.06675 -0.07291 -0.00021 0.03301 0.00014 0.00756 -0.00017 -0.00005 0.00002 0.01974 -0.01567 -0.02743 0.00002 0.01474 0.01774 0.00004 -0.05439 -0.11117 0.00013 0.00007 0.00002 -0.00056 -0.01555 0.00070 -0.59233 0.74773 0.17442 -0.05201 -0.27952 -0.00097 0.00068 0.00022 -0.57494 -0.34571 -0.00558 -0.47748 0.00114 -0.75296 -0.06768 -0.48230 -0.13548 -0.17285 -0.03576 0.00013 -0.47825 -0.01022 0.21139 -0.28523 -0.44868 0.11516 -0.41088 -0.00855 -0.01611 -0.48064 -0.13720 -0.28078 0.00043 0.00050 -0.00025 -0.24491 -0.00090 0.00114 -0.01089 0.00145 -0.00095 -0.19812 0.13089 -0.05468 0.11045 0.04303 0.47628 -0.00331 -0.00201 -0.18390 0.17005 0.22946 -0.29860 -0.00155 -0.27752 -0.06899 0.00218 0.08972 -0.07935 0.02525 0.00033 -0.06417 -0.00052 -0.11056 -0.10431 -0.38193 0.00569 -0.36645 -1.01389 -1.15748 -0.00945 -0.01371 -0.01149 -0.55581 -0.91005 -0.80266 -0.00381 0.97397 -0.09521 0.03744 -0.00072 -0.62467 -0.26790 -0.56287 0.23366 0.25076 0.25291 -0.15888 -0.23960 0.14124 0.00095 0.03326 -0.00131 -0.04563 0.03491 0.06510 -0.00018 0.05912 -0.00001 -0.02511 0.01775 0.00875 -0.00387 -0.00082 -0.00065 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 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S 1.21710 0.79738 1.25030 1.03545 1.36472 0.40812 0.24410 0.52870 0.00910 0.01183 0.01597 1.21711 0.79741 1.25058 1.03513 1.36474 0.40835 0.24387 0.52871 0.00907 0.01180 0.01595 1.21711 0.79739 1.25060 1.03513 1.36473 0.40833 0.24388 0.52870 0.00910 0.01181 0.01596 1.21710 0.79736 1.25032 1.03545 1.36472 0.40809 0.24411 0.52869 0.00913 0.01184 0.01598 1.13239 0.85935 0.95827 0.88565 1.05766 1.25906 1.12329 0.26092 0.49821 0.33164 1.13239 0.85935 0.95827 0.88565 1.05766 1.25905 1.12329 0.26092 0.49821 0.33165 1.13258 0.85909 0.98232 0.86187 1.22525 1.00655 1.13025 0.34706 0.35162 0.27351 1.13258 0.85909 0.98232 0.86187 1.22525 1.00655 1.13025 0.34706 0.35162 0.27351 1.17430 0.81390 0.75787 0.34737 0.89308 0.89816 0.82356 -0.00334 -0.50037 0.16107 1.17430 0.81390 0.75787 0.34738 0.89308 0.89816 0.82356 -0.00334 -0.50038 0.16107 1.17445 0.81388 0.73348 0.77106 0.88640 0.82237 0.83436 0.06951 -0.00458 0.26659 1.17445 0.81388 0.73347 0.77124 0.88648 0.82229 0.83435 0.06988 -0.00446 0.26663 1.17445 0.81388 0.73348 0.77108 0.88647 0.82230 0.83436 0.06965 -0.00448 0.26660 1.17445 0.81388 0.73349 0.77090 0.88639 0.82238 0.83437 0.06928 -0.00461 0.26656 1.17461 0.81382 0.80141 0.29332 0.90549 0.72878 0.80946 0.16172 0.23233 0.07233 1.17461 0.81382 0.80141 0.29332 0.90549 0.72878 0.80946 0.16172 0.23233 0.07233 0.46951 0.13423 0.46951 0.13423 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Br Br Br Br O O O O C C C C C C C C H H 0.117215 0.117274 0.117262 0.117202 -0.366432 -0.366433 -0.170108 -0.170108 0.634393 0.634394 -0.367534 -0.368232 -0.367794 -0.367098 0.006737 0.006737 0.396262 0.396262 0.00000 2.67106476e-06 6.63065906e-05 4.46816405e-06 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0002 0.0000 0.0002 -110.8320 -119.9995 -135.9285 0.0097 -15.8700 -0.0107 11.4213 2.2538 -13.6751 0.0097 -15.8700 -0.0107 0.0017 0.1635 -0.0092 0.0008 0.1368 -0.0020 0.0000 0.0700 -0.0027 -0.0331 -3044.6840 -3040.3190 -360.4058 0.1037 -384.5893 -0.5399 0.2852 8.4014 0.3434 -1065.4923 -724.0029 -622.2568 -0.1292 10.7750 -0.1229 0 -659.7053487 6.244E-9 2.28E-4 8.4914901,1.6756391,-10.1671292,0.0072243,-11.798988,-0.007947 C01[X(C8H2Br4O4)] 0.0000027 0.0000663 0.0000045 @ -0.000063999 0.000023221 -0.000017206 0.000090277 0.000058139 0.000012373 -0.000067915 -0.000042225 -0.000015106 0.000041645 -0.000007342 0.000019731 -0.000042711 0.000045417 0.000041227 0.000042880 -0.000195403 -0.000041582 0.000158049 0.000056333 0.000121190 -0.000157542 -0.000244894 -0.000120919 0.000566354 0.000053341 0.000107146 -0.000566391 -0.000248553 -0.000107382 -0.000356619 0.000110995 -0.000008528 0.000302164 0.000163035 0.000013524 -0.000330641 -0.000141094 -0.000011851 0.000385258 -0.000089162 0.000007157 -0.000590669 -0.000137058 -0.000328877 0.000589880 0.000596999 0.000329044 0.000114137 0.000000427 0.000054838 -0.000114156 -0.000002177 -0.000054778 479.6991999999998 AuxInfo=1/0/N:9,10,11,13,12,14,15,16,1,3,2,4,5,7,6,8/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,15)(14,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,14.1,16.1/rA:18BrBrBrBrOOO1O1C3C3C3C3C3C3C3C3HH/rB:;;;;;;;;;s1s9;s2s10s11;s3s9;s4s10s13;s5s7s9;s6s8s10;s5;s6;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000224162 EM64L-G09RevD.01 2-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C8H2Br4O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 479.6991999999998 0 1 AuxInfo=1/0/N:9,10,11,13,12,14,15,16,1,3,2,4,5,7,6,8/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,15)(14,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,14.1,16.1/rA:18BrBrBrBrOOO1O1C3C3C3C3C3C3C3C3HH/rB:;;;;;;;;;s1s9;s2s10s11;s3s9;s4s10s13;s5s7s9;s6s8s10;s5;s6;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6916.inp" -scrdir="/scratch/" chk=000224162-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000224162 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 79 79 79 79 16 16 16 16 12 12 12 12 12 12 12 12 1 1 78.9183361 78.9183361 78.9183361 78.9183361 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000600 0.000227 0.007806 0.002481 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.670080e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 923.7756106462 168 372 168 55 55 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 479.6991999999998 AuxInfo=1/0/N:9,10,11,13,12,14,15,16,1,3,2,4,5,7,6,8/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,15)(14,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,14.1,16.1/rA:18BrBrBrBrOOO1O1C3C3C3C3C3C3C3C3HH/rB:;;;;;;;;;s1s9;s2s10s11;s3s9;s4s10s13;s5s7s9;s6s8s10;s5;s6;/rC:;;;;;;;;;;;;;;;;;; 0.000000 3.436573 0.000000 5.766195 6.712689 0.000000 6.712587 5.766199 3.436703 0.000000 3.587938 6.057394 3.589541 6.058378 0.000000 6.059803 3.592104 6.055967 3.585380 7.354901 0.000000 3.618956 6.159123 3.620082 6.159791 2.329023 7.080466 0.000000 6.160819 3.621942 6.158085 3.617091 7.080463 2.329021 7.551163 0.000000 2.898747 4.259603 2.898799 4.259601 2.390388 5.034945 2.452836 5.148879 0.000000 4.259589 2.898848 4.259613 2.898701 5.034947 2.390387 5.148883 2.452834 2.834551 0.000000 1.942097 2.937988 4.230766 4.770631 3.258937 4.520558 3.338263 4.623078 1.415989 2.452265 0.000000 2.938005 1.942108 4.770721 4.230702 4.519242 3.260797 4.622159 3.339571 2.452305 1.415998 1.414217 0.000000 4.230727 4.770724 1.942106 2.938032 3.259640 4.518400 3.338745 4.621551 1.415989 2.452297 2.450048 2.828950 0.000000 4.770633 4.230794 2.938016 1.942097 4.519721 3.257776 4.622478 3.337430 2.452257 1.415980 2.828872 2.450048 1.414212 0.000000 3.127195 5.468815 3.127307 5.468886 1.391523 6.501477 1.245856 6.641997 1.512130 4.346156 2.537368 3.836856 2.537381 3.836832 0.000000 5.468884 3.127425 5.468818 3.127080 6.501481 1.391525 6.642002 1.245857 4.346157 1.512131 3.836854 2.537407 3.836836 2.537343 5.858033 0.000000 4.149435 6.919558 4.151692 6.920960 0.997020 8.284965 2.426242 8.075319 3.265181 5.995278 4.120812 5.440612 4.121732 5.441285 1.966974 7.475074 0.000000 6.923058 4.155359 6.917455 4.145771 8.284963 0.997021 8.075320 2.426239 5.995275 3.265180 5.442445 4.123260 5.439445 4.119278 7.475069 1.966975 9.229019 0.000000 C8H2Br4O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 479.6991999999998 AuxInfo=1/0/N:9,10,11,13,12,14,15,16,1,3,2,4,5,7,6,8/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,15)(14,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,14.1,16.1/rA:18BrBrBrBrOOO1O1C3C3C3C3C3C3C3C3HH/rB:;;;;;;;;;s1s9;s2s10s11;s3s9;s4s10s13;s5s7s9;s6s8s10;s5;s6;/rC:;;;;;;;;;;;;;;;;;; 0.2359681 0.1814365 0.1064342 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= 4656 NPrTT= 22860 LenC2= 4391 LenP2D= 15135. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 168 RedAO= T EigKep= 3.40D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 163 163 163 163 163 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -659.405342943957 -659.034571926291 0.370771017665 -659.490093425617 -0.455521499326 -659.535038799093 -0.044945373476 -659.688650515302 -0.153611716209 -659.702695783964 -0.014045268663 -659.705108169363 -0.002412385398 -659.705347275195 -0.000239105832 -659.705351446273 -0.000004171079 -659.705353536336 -0.000002090062 -659.705353591885 -0.000000055550 -659.705353593299 -0.000000001413 -659.705353594143 -0.000000000844 -659.705353594180 -0.000000000037 -659.705353594203 -0.000000000023 -659.705353594 15 6.214870124853e+02 -3.370849425408e+03 1.165881448682e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=103289164. IVT= 105538 IEndB= 105538 NGot= 402653184 MDV= 301777341 LenX= 301777341 LenY= 301748676 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 402652832 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=103189434. 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 1.09D-14 1.75D-09 XBig12= 4.68D+02 1.14D+01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 1.09D-14 1.75D-09 XBig12= 1.18D+02 2.18D+00. 54 vectors produced by pass 2 Test12= 1.09D-14 1.75D-09 XBig12= 2.08D+00 3.67D-01. 54 vectors produced by pass 3 Test12= 1.09D-14 1.75D-09 XBig12= 6.79D-03 1.65D-02. 54 vectors produced by pass 4 Test12= 1.09D-14 1.75D-09 XBig12= 2.01D-06 2.47D-04. 25 vectors produced by pass 5 Test12= 1.09D-14 1.75D-09 XBig12= 6.04D-10 4.20D-06. 3 vectors produced by pass 6 Test12= 1.09D-14 1.75D-09 XBig12= 1.05D-13 4.19D-08. 2 vectors produced by pass 7 Test12= 1.09D-14 1.75D-09 XBig12= 2.25D-16 2.97D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 300 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 171.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 227.477 0.033 203.628 -0.001 2.296 83.289 420.716 0.053 347.707 0.059 22.913 172.687 (Enter /mnt/data/applications/G09/g09/l716.exe) PT960.900S Sat Dec 2 16:18:32 2017 -18.83923 -18.83923 -18.79957 -18.79957 -10.07559 -10.07557 -10.01360 -10.01357 -10.01330 -10.01328 -9.98748 -9.98745 -1.04815 -1.04812 -0.96919 -0.96916 -0.87189 -0.82075 -0.80399 -0.78218 -0.76711 -0.73643 -0.69257 -0.67662 -0.61184 -0.58497 -0.57097 -0.51034 -0.50609 -0.49787 -0.44186 -0.44131 -0.42325 -0.42025 -0.41822 -0.41428 -0.40737 -0.40546 -0.36697 -0.36579 -0.35987 -0.34874 -0.32405 -0.30843 -0.30362 -0.30314 -0.29417 -0.29138 -0.28084 -0.27336 -0.26977 -0.26686 -0.26498 -0.25087 -0.24207 -0.11040 -0.10202 -0.09345 -0.09317 -0.09043 -0.07919 -0.06693 -0.02568 -0.00516 0.00661 0.03385 0.03406 0.03685 0.03934 0.04129 0.04912 0.05339 0.06529 0.06601 0.07017 0.07573 0.09319 0.09384 0.11603 0.12436 0.16879 0.18088 0.19783 0.21293 0.21652 0.22768 0.23293 0.23905 0.26926 0.30203 0.30434 0.30540 0.30740 0.31333 0.32914 0.34029 0.34382 0.34871 0.35834 0.36606 0.37268 0.37749 0.38530 0.39295 0.39757 0.40137 0.41496 0.43452 0.43667 0.43684 0.44409 0.44443 0.45037 0.45705 0.46745 0.47953 0.48373 0.49890 0.51269 0.54340 0.54696 0.55914 0.59868 0.62604 0.63025 0.65307 0.68392 0.69909 0.71941 0.72365 0.74116 0.76324 0.78247 0.79211 0.79674 0.83622 0.85306 0.86168 0.94569 0.96723 1.00354 1.00728 1.01068 1.03502 1.04407 1.08869 1.09029 1.17543 1.55538 1.57085 1.60543 1.64446 7.11115 8.05385 9.00574 9.14618 22.20306 22.46595 22.47128 22.50539 22.52653 22.62727 22.62980 22.79151 41.42033 41.42340 41.48462 41.49460 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Br Br Br Br O O O O C C C C C C C C H H 0.117218 0.117276 0.117263 0.117204 -0.366433 -0.366434 -0.170100 -0.170099 0.634408 0.634408 -0.367538 -0.368241 -0.367804 -0.367101 0.006722 0.006723 0.396264 0.396264 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Br Br Br Br O O O O C C C C C C C C 0.117218 0.117276 0.117263 0.117204 0.029831 0.029830 -0.170100 -0.170099 0.634408 0.634408 -0.367538 -0.368241 -0.367804 -0.367101 0.006722 0.006723 0.00000 -6.58988810e-05 -1.01115654e-06 -5.41546543e-06 2.27476708e+02 3.33782448e-02 2.03627833e+02 -5.61630606e-04 2.29611399e+00 8.32890694e+01 -2.6602 0.0002 0.0003 0.0003 5.2657 6.5226 34.6807 45.9757 50.5386 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 34.6806 45.9757 50.5342 53.9843 56.2167 110.8553 124.3013 125.6169 127.1900 128.8119 137.6686 184.3520 201.2452 211.0204 254.6553 266.7479 311.3522 337.3745 439.3853 469.6528 496.8274 502.0893 580.3054 596.8950 612.9423 620.3276 683.6511 701.8723 706.8840 738.0606 765.0115 775.0712 864.3670 1000.9091 1046.5457 1085.7833 1181.8658 1264.4277 1291.1394 1307.6090 1326.2638 1385.8548 1499.4150 1546.3695 1653.9600 1654.4218 3501.1781 3501.2578 32.8672 11.0773 10.2617 12.0279 16.9729 12.2601 10.4324 9.9644 76.8234 30.9870 44.7528 10.4510 64.7371 60.1301 20.2129 11.8855 12.3063 11.0825 5.1534 5.3406 10.4645 6.8025 10.5975 4.6162 1.4695 1.2960 9.7775 5.9193 6.3250 11.2379 11.9006 10.8484 11.1182 7.7702 3.4739 3.2051 3.2149 2.2637 11.9936 3.1223 11.9708 9.1107 11.9823 12.0282 10.2989 10.2826 1.0640 1.0640 0.0233 0.0138 0.0154 0.0207 0.0316 0.0888 0.0950 0.0926 0.7322 0.3029 0.4997 0.2093 1.5447 1.5776 0.7723 0.4983 0.7029 0.7432 0.5862 0.6941 1.5219 1.0104 2.1027 0.9690 0.3253 0.2938 2.6924 1.7181 1.8621 3.6068 4.1035 3.8397 4.8942 4.5864 2.2417 2.2263 2.6458 2.1323 11.7800 3.1454 12.4060 10.3095 15.8721 16.9464 16.5993 16.5823 7.6843 7.6847 0.7830 0.8010 0.0001 3.1520 0.0005 2.5755 0.0000 0.6302 0.0003 0.1268 0.0642 0.0000 0.0000 0.0000 0.8387 0.0000 0.0000 0.3204 0.0000 2.4895 0.0000 109.3322 6.1010 0.0018 264.8440 0.0005 17.7242 31.7537 7.8066 0.0002 0.0000 0.0001 0.0000 186.3876 0.0002 569.1083 0.0000 77.0073 225.3325 0.0002 0.3709 74.0638 0.0000 0.0000 0.0057 463.0037 94.7733 0.2887 35 35 35 35 8 8 8 8 6 6 6 6 6 6 6 6 1 1 -0.01 -0.01 0.29 -0.01 0.01 -0.29 -0.01 0.01 -0.29 -0.01 -0.01 0.29 0.35 0.00 0.00 0.35 0.00 0.00 -0.29 0.00 0.00 -0.29 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.04 -0.01 0.00 -0.04 -0.01 0.00 -0.04 -0.01 0.00 0.04 -0.01 0.00 0.00 -0.01 0.00 0.00 0.36 0.00 0.00 0.36 0.00 -0.01 0.00 0.00 0.08 0.00 0.00 0.08 0.00 0.00 0.08 0.00 0.00 0.08 0.00 -0.16 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