Gaussian 09 GINC-KIMIK2032 CBGUSER 000292004 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 230.9788031999999 0 1 AuxInfo=1/0/N:12,9,11,10,7,8,1,2,6,5,3,4/E:(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.1,12.1/rA:16BrFO1O1NNC3C3C3C3C3C3HHHH/rB:;;;s3s4;;s5;s6s7;s7;s1s8;s2s9;s10s11;s9;s12;s6;s6;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17601.inp" -scrdir="/scratch/" chk=000292004.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000292004 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 79 19 16 16 14 14 12 12 12 12 12 12 1 1 1 1 78.9183361 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 1 0 0 2 2 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 2 3 4 5 6 6 6 7 7 8 9 9 10 11 12 10 11 5 5 7 8 15 16 8 9 10 11 13 12 12 14 1.8917 1.3351 1.2184 1.2315 1.4554 1.363 1.01 1.026 1.4254 1.4193 1.441 1.3783 1.0997 1.3733 1.4178 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 8 8 15 5 5 8 6 6 7 7 7 11 1 1 8 2 2 9 10 10 11 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 4 7 7 15 16 16 8 9 9 7 10 10 11 13 13 8 12 12 9 12 12 11 14 14 123.5196 118.4587 118.0217 123.2794 120.2511 116.4695 122.533 117.213 120.254 123.6386 118.8787 117.4827 119.1678 118.84 121.9922 115.9789 121.5482 122.4728 119.3743 117.8399 122.7858 117.8369 121.775 120.3881 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 4 15 15 16 16 5 5 9 9 5 5 8 8 6 6 7 7 7 7 13 13 1 1 8 8 2 2 9 9 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 8 9 8 9 7 10 7 10 6 10 6 10 11 13 11 13 1 12 1 12 2 12 2 12 11 14 11 14 10 14 10 14 179.9996 0.0013 -0.0055 179.9962 -179.9903 0.014 -0.0103 179.9939 0.0049 -179.9993 -179.9968 -0.0009 179.9997 0.0013 0.0013 -179.9971 -0.003 179.9957 -179.999 -0.0003 -179.9983 -0.0003 0.0 179.9979 179.9998 0.0007 0.0012 -179.998 179.9971 -0.0037 -0.0009 179.9983 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 82 100 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 16 16 16 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= 3160 NPrTT= 16359 LenC2= 3006 LenP2D= 10924. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 129 RedAO= T EigKep= 3.40D-04 NBF= 129 NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 129 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00958 0.01539 0.01706 0.01838 0.01946 0.01984 0.02059 0.02128 0.02171 0.02176 0.02182 0.02260 0.09721 0.13562 0.15202 0.16006 0.16013 0.18921 0.19542 0.22206 0.23839 0.24661 0.25000 0.25009 0.25700 0.28207 0.32985 0.34075 0.34529 0.38161 0.41706 0.42666 0.43288 0.45307 0.46145 0.47999 0.50212 0.52048 0.53106 0.75855 0.78924 0.92070 RFO step: Lambda=-1.12376180D-06. 1 2 0.00042896 0.00000013 0.00000011 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 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 3.70468 2.65381 2.43884 2.47676 2.76402 2.58568 1.92586 1.94066 2.73240 2.68175 2.72363 2.62474 2.06358 2.63722 2.67328 2.06494 2.13191 2.07342 2.07785 2.09313 2.04710 2.14296 2.11796 2.03049 2.13474 2.15002 2.12048 2.01269 2.06787 2.08394 2.13138 2.06844 2.06610 2.14865 2.08696 2.05900 2.13723 2.06519 2.12188 2.09612 3.14150 -0.00011 0.00008 -3.14153 3.14159 0.00000 -0.00003 3.14157 -0.00003 3.14156 3.14159 -0.00001 -3.14156 0.00002 0.00001 3.14159 0.00000 -3.14159 -3.14159 0.00001 3.14159 0.00000 0.00001 -3.14158 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 0.00001 0.00000 -0.00006 0.00056 -0.00029 -0.00004 0.00008 0.00005 0.00001 0.00001 -0.00018 -0.00006 0.00004 0.00002 0.00016 0.00006 0.00021 -0.00006 -0.00015 0.00005 -0.00002 -0.00003 0.00009 0.00000 -0.00008 0.00000 -0.00013 0.00013 0.00009 -0.00002 -0.00007 -0.00004 0.00014 -0.00010 0.00012 0.00002 -0.00014 0.00010 -0.00001 -0.00009 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 -0.00004 -0.00005 -0.00002 0.00003 -0.00002 0.00002 0.00001 0.00007 0.00014 -0.00002 -0.00002 -0.00004 0.00003 0.00005 -0.00001 -0.00014 0.00017 -0.00003 0.00010 -0.00004 -0.00006 0.00003 0.00013 -0.00017 0.00002 -0.00016 0.00014 0.00009 -0.00001 -0.00008 -0.00004 0.00012 -0.00007 0.00003 0.00002 -0.00005 0.00005 -0.00001 -0.00005 -0.00015 -0.00014 0.00015 0.00015 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00006 -0.00004 0.00082 -0.00134 -0.00010 0.00016 0.00022 0.00013 0.00008 -0.00043 -0.00020 0.00013 0.00000 0.00035 0.00015 0.00077 -0.00025 -0.00053 0.00032 -0.00030 -0.00002 0.00047 0.00001 -0.00048 -0.00013 -0.00040 0.00053 0.00038 -0.00006 -0.00033 -0.00018 0.00057 -0.00038 0.00035 0.00003 -0.00038 0.00033 0.00004 -0.00037 0.00005 0.00009 0.00007 0.00011 0.00000 0.00001 0.00008 0.00008 0.00007 0.00006 0.00003 0.00002 -0.00005 -0.00004 -0.00002 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00003 -0.00009 0.00080 -0.00131 -0.00012 0.00017 0.00022 0.00020 0.00022 -0.00045 -0.00022 0.00009 0.00003 0.00040 0.00014 0.00063 -0.00008 -0.00055 0.00042 -0.00034 -0.00009 0.00050 0.00014 -0.00064 -0.00010 -0.00056 0.00067 0.00048 -0.00007 -0.00041 -0.00022 0.00068 -0.00046 0.00038 0.00005 -0.00043 0.00039 0.00003 -0.00042 -0.00010 -0.00006 0.00022 0.00026 0.00000 0.00001 0.00008 0.00009 0.00007 0.00007 0.00003 0.00002 -0.00005 -0.00004 -0.00001 0.00000 -0.00002 -0.00003 -0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 3.70470 2.65384 2.43875 2.47757 2.76271 2.58556 1.92603 1.94088 2.73260 2.68198 2.72318 2.62452 2.06367 2.63725 2.67369 2.06509 2.13255 2.07334 2.07729 2.09355 2.04676 2.14287 2.11846 2.03063 2.13409 2.14991 2.11991 2.01336 2.06834 2.08387 2.13097 2.06821 2.06678 2.14820 2.08734 2.05905 2.13680 2.06558 2.12191 2.09570 3.14140 -0.00017 0.00030 -3.14127 3.14159 0.00001 0.00005 -3.14153 0.00005 -3.14156 -3.14157 0.00001 3.14157 -0.00002 0.00000 -3.14159 -0.00001 3.14157 -3.14159 -0.00001 -3.14159 0.00000 0.00000 3.14158 3.14159 -0.00001 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000565 0.000099 0.001797 0.000429 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.778158e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 2 3 4 5 6 6 6 7 7 8 9 9 10 11 12 10 11 5 5 7 8 15 16 8 9 10 11 13 12 12 14 1.9604 1.4043 1.2906 1.3106 1.4627 1.3683 1.0191 1.027 1.4459 1.4191 1.4413 1.389 1.092 1.3956 1.4146 1.0927 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0006|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 3 3 4 8 8 15 5 5 8 6 6 7 7 7 11 1 1 8 2 2 9 10 10 11 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 4 7 7 15 16 16 8 9 9 7 10 10 11 13 13 8 12 12 9 12 12 11 14 14 122.1497 118.7983 119.052 119.9272 117.2902 122.7826 121.3501 116.3384 122.3115 123.187 121.4944 115.3186 118.4801 119.4009 122.119 118.5126 118.3786 123.1088 119.574 117.9718 122.4542 118.3267 121.5747 120.0986 -DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 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 3 3 4 4 15 15 16 16 5 5 9 9 5 5 8 8 6 6 7 7 7 7 13 13 1 1 8 8 2 2 9 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 8 9 8 9 7 10 7 10 6 10 6 10 11 13 11 13 1 12 1 12 2 12 2 12 11 14 11 14 10 14 10 179.9948 -0.0062 0.0045 -179.9965 179.9998 0.0 -0.0018 -180.0015 -0.0015 -180.0017 -180.0004 -0.0007 180.0016 0.001 0.0006 -180.0 0.0002 180.0002 -179.9996 0.0004 -180.0003 -0.0001 0.0003 180.0005 180.0 -0.0001 0.0 -180.0001 180.0 0.0001 -0.0001 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 230.9788031999999 AuxInfo=1/0/N:12,9,11,10,7,8,1,2,6,5,3,4/E:(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.1,12.1/rA:16BrFO1O1NNC3C3C3C3C3C3HHHH/rB:;;;s3s4;;s5;s6s7;s7;s1s8;s2s9;s10s11;s9;s12;s6;s6;/rC:;;;;;;;;;;;;;;;; 0.000000 5.217768 0.000000 6.431771 4.889122 0.000000 5.453801 5.889468 2.158291 0.000000 5.359889 4.796403 1.218397 1.231491 0.000000 2.971486 5.505856 4.178488 2.629779 2.964604 0.000000 4.166751 3.632962 2.300627 2.306304 1.455449 2.458039 0.000000 2.836036 4.144367 3.608445 2.802932 2.526186 1.362958 1.425432 0.000000 4.696527 2.342552 2.691865 3.566221 2.453963 3.735899 1.419272 2.466734 0.000000 1.891662 3.596157 4.750447 4.236041 3.812143 2.414817 2.450361 1.441030 2.806006 0.000000 4.167058 1.335115 4.069552 4.714911 3.719975 4.171182 2.412641 2.809334 1.378307 2.390541 0.000000 2.860581 2.358124 4.957985 5.021784 4.292366 3.684923 2.838158 2.467319 2.454854 1.373330 1.417815 0.000000 5.795977 2.625989 2.346520 3.862425 2.636177 4.626522 2.174725 3.454568 1.099709 3.905701 2.171446 3.458298 0.000000 3.017689 2.606081 6.022149 6.103880 5.386921 4.574859 3.933247 3.468180 3.437154 2.161029 2.186581 1.095339 4.351701 0.000000 2.486354 6.087515 5.188473 3.565552 3.974366 1.009994 3.384090 2.094866 4.560257 2.646258 4.775607 4.015450 5.519487 4.734703 0.000000 3.982987 6.119462 3.837734 1.921689 2.644881 1.026046 2.686344 2.078337 4.092027 3.354020 4.796490 4.535016 4.811400 5.492113 1.731087 0.000000 0.9659087 0.4632048 0.3130707 -10.01276 -10.00796 -9.99070 -9.98285 -9.95438 -9.94335 -1.17850 -1.15752 -1.00684 -0.89707 -0.82565 -0.80533 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0.00590 -0.60704 0.02829 0.49047 0.08781 0.11714 0.06616 0.65997 0.64997 -0.35086 0.06007 -0.16772 -0.55974 0.02622 0.06623 0.07283 0.12760 0.00808 -0.00735 -0.01033 0.00236 0.00857 -0.00177 -0.00001 -0.01110 -0.00215 0.00341 0.00240 0.00003 0.00051 0.00023 0.00008 0.00046 0.00033 0.00017 0.00057 0.00019 0.00001 0.00054 -0.00204 0.00016 0.00664 -0.00262 0.01163 -0.00511 -0.00749 0.01053 0.02046 0.03848 -0.00218 0.08646 -0.00884 0.00003 0.04100 0.02043 0.09392 -0.08561 -0.00001 0.04948 0.01442 0.00000 0.05607 0.00265 -0.00002 0.00000 -0.06381 0.00001 0.04961 0.00000 -0.04208 -0.00001 -0.00001 -0.00006 0.02324 0.00002 -0.34588 0.47526 -0.00003 -0.33178 1.15369 0.00031 -0.81107 -1.02961 -0.46655 -0.38036 -0.69700 1.03630 -0.43039 -0.70763 0.36805 -0.05768 0.00014 -0.33938 -0.00015 -0.09782 -0.01567 0.00001 -0.28264 -0.11538 0.40112 -0.00011 0.09964 -0.00001 0.05109 0.28256 0.30946 -0.00011 -0.14866 -0.54810 0.24326 0.00006 0.00001 1.07269 0.25538 0.03919 -0.00038 -0.29333 -0.13580 -0.21572 0.00099 0.18115 -1.29219 0.08915 -0.00025 -0.57194 -1.99398 0.37906 -0.00037 -1.48430 -0.06676 0.56969 -0.22534 -0.82661 0.05474 -1.02363 -0.98057 -0.55800 0.38083 -0.24193 0.05348 0.12930 0.72326 0.62460 0.14150 -0.13288 -1.04681 -0.01757 0.00388 -0.00040 0.00520 0.02931 0.01048 -0.00029 -0.02283 -0.04009 0.01669 -0.00308 -0.00003 -0.00002 -0.00004 -0.00007 0.00031 0.00008 -0.00014 -0.00027 0.00001 -0.00001 -0.00001 0.00383 0.00031 0.00973 0.07670 0.06954 0.00024 -0.01943 0.05646 0.05781 0.02452 -0.11134 -0.04497 -0.13515 0.00014 0.03660 -0.01816 -0.11701 0.12717 0.00001 -0.00406 0.07819 0.00001 -0.06023 0.00004 0.00000 0.00000 -0.02276 0.00000 -0.02514 0.00000 0.01619 -0.00001 0.00000 0.00000 0.00383 0.00001 -0.01243 0.00292 0.00000 -0.04654 0.00781 0.00001 0.17044 -0.07073 0.02515 -0.01076 -0.03761 -0.05848 0.00190 -0.09211 0.08295 0.00725 -0.00001 -0.08646 -0.00003 -0.00998 0.00134 0.00000 -0.06815 -0.01779 0.15531 -0.00005 0.05272 0.00001 -0.01547 0.08940 -0.07724 0.00000 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0.06298 -0.00004 0.39823 -0.16627 0.10286 0.00006 0.32836 -0.00010 -0.10770 0.22241 0.01374 -0.00003 -0.86902 -0.69062 -0.18588 0.00012 -0.00008 -0.14177 -0.43886 -0.28067 -0.00023 0.30866 0.58222 0.11118 -0.00092 -0.43642 0.73519 0.19306 0.00021 1.17898 2.26093 -0.41494 0.00025 0.20787 1.19797 1.72865 -0.05296 -1.02479 -0.06756 -1.97936 -1.01854 0.46443 0.25410 0.09919 -0.13753 0.32676 0.96711 -0.27263 -0.24410 -0.09690 -0.35539 -0.03810 0.01752 0.02183 0.02565 -0.04261 0.01513 0.01202 -0.02663 0.03249 -0.01371 -0.00494 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 1.21355 0.79819 1.26989 1.04350 1.36322 0.42410 0.24103 0.54139 0.01467 0.00925 0.01877 1.13092 0.86136 1.02446 0.90682 1.35861 1.18943 1.39850 0.44826 0.35172 0.49469 1.13259 0.85894 0.98145 0.90887 1.27880 1.01560 1.05869 0.37362 0.21731 0.35504 1.13256 0.85900 0.97411 0.91584 1.26841 1.02196 1.07305 0.38683 0.22251 0.38299 1.15947 0.83056 0.89895 0.55329 1.02670 0.96689 0.99755 0.18748 0.04243 0.29436 1.15904 0.83130 0.81828 0.76161 1.02848 0.96322 1.16776 0.26916 0.15380 0.51660 1.17423 0.81403 0.75621 0.33989 0.78026 0.93202 0.90649 -0.03931 -0.19509 0.24209 1.17436 0.81399 0.76662 0.29555 0.91210 0.87267 0.79775 -0.22799 -0.08898 0.15441 1.17429 0.81409 0.74751 0.58598 0.92578 0.94443 0.78018 0.19182 0.17672 0.22748 1.17435 0.81401 0.73462 0.70695 0.87681 0.84065 0.87440 -0.00080 0.04882 0.30053 1.17435 0.81405 0.77754 0.24941 0.91743 0.75946 0.87332 -0.12656 -0.03309 0.19282 1.17433 0.81407 0.75301 0.54851 0.96065 0.90225 0.77807 0.18655 0.08216 0.20985 0.49708 0.19559 0.50483 0.21535 0.48970 0.19306 0.47081 0.15809 2.7547 2.8019 -0.0008 3.9293 -87.0379 -72.3382 -77.9317 -0.9428 -0.0001 -0.0030 -7.9353 6.7644 1.1709 -0.9428 -0.0001 -0.0030 -5.0618 -34.2579 0.0552 -28.3262 -14.5066 0.0220 -25.4824 -30.4063 0.0038 0.0028 -1795.4594 -1266.0058 -82.9845 -191.4637 -0.0200 -147.6854 0.0698 -0.0048 0.1192 -535.6503 -295.6228 -255.4271 0.0368 -0.0062 -62.8546 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 230.9788031999999 AuxInfo=1/0/N:12,9,11,10,7,8,1,2,6,5,3,4/E:(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.1,12.1/rA:16BrFO1O1NNC3C3C3C3C3C3HHHH/rB:;;;s3s4;;s5;s6s7;s7;s1s8;s2s9;s10s11;s9;s12;s6;s6;/rC:;;;;;;;;;;;;;;;; 0.000000 5.306157 0.000000 6.604821 4.962233 0.000000 5.615191 6.041569 2.276749 0.000000 5.471427 4.862071 1.290578 1.310648 0.000000 3.141492 5.626534 4.245411 2.622190 2.957687 0.000000 4.260487 3.702109 2.371425 2.391442 1.462659 2.475637 0.000000 2.935668 4.258486 3.693700 2.852769 2.535879 1.368283 1.445924 0.000000 4.782963 2.413862 2.717643 3.645617 2.448496 3.770859 1.419123 2.509626 0.000000 1.960432 3.684788 4.809956 4.285136 3.805692 2.451527 2.439351 1.441283 2.822741 0.000000 4.220537 1.404337 4.106498 4.800578 3.723499 4.222508 2.413076 2.854328 1.388951 2.412946 0.000000 2.896823 2.415984 5.000513 5.090050 4.286434 3.737974 2.825307 2.494442 2.457476 1.395556 1.414641 0.000000 5.874942 2.679110 2.344230 3.935957 2.628835 4.646913 2.174372 3.487983 1.091997 3.914660 2.175884 3.454561 0.000000 3.006219 2.637851 6.059673 6.168094 5.378411 4.626609 3.917835 3.487399 3.437521 2.176827 2.178454 1.092721 4.346960 0.000000 2.626377 6.185225 5.263664 3.571598 3.976628 1.019120 3.391331 2.074169 4.582175 2.652300 4.804868 4.043049 5.531407 4.760453 0.000000 4.164216 6.178669 3.833850 1.836137 2.573910 1.026950 2.647359 2.053132 4.058932 3.362354 4.789348 4.544594 4.758831 5.507114 1.796269 0.000000 0.9380868 0.4418601 0.3003761 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= 127 127 127 127 127 MxSgAt= 16 MxSgA2= 16. 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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= 3160 NPrTT= 16359 LenC2= 3001 LenP2D= 10868. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 129 RedAO= T EigKep= 3.63D-04 NBF= 129 NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 129 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= 127 127 127 127 127 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 1 1 -603.156402108727 -603.255137581913 -0.098735473186 -603.385439981483 -0.130302399570 -602.944472413470 0.440967568013 -603.376779221780 -0.432306808309 -603.424262756424 -0.047483534644 -603.428176097847 -0.003913341423 -603.428752938758 -0.000576840911 -603.428814992616 -0.000062053858 -603.428817519416 -0.000002526801 -603.428817832934 -0.000000313518 -603.428817855675 -0.000000022741 -603.428817861323 -0.000000005648 -603.428817861589 -0.000000000267 -603.428817861647 -0.000000000058 -603.428817861657 -0.000000000010 -603.428817862 16 5.928173356920e+02 -2.728916387593e+03 8.731668451393e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=36326793. IVT= 70053 IEndB= 70053 NGot= 939524096 MDV= 904295739 LenX= 904295739 LenY= 904278657 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= 8385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 1.08377838e+00 1.10236797e+00 -3.03249942e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 35 9 8 8 7 7 6 6 6 6 6 6 1 1 1 1 0.021150923 0.019024023 -0.000001889 0.027558282 -0.048662380 0.000010515 -0.042673802 -0.089171433 0.000008178 -0.047109942 0.084600572 -0.000018145 0.071807483 0.004769474 0.000012259 -0.023554374 0.010322428 -0.000012285 0.019007521 -0.008818748 -0.000002239 0.000074953 0.009131001 0.000003845 -0.016114214 -0.001733138 -0.000003036 -0.020114762 -0.001596105 -0.000000442 -0.012297744 0.038047349 -0.000008142 0.007339068 -0.012130668 0.000003350 0.003427526 0.003383710 0.000000872 -0.001603547 -0.001116247 -0.000001237 0.010464504 0.001978156 0.000002142 0.002638126 -0.008027993 0.000006253 0.089171433 0.025872419 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -603.449929626836 -603.449954173627 -0.000024546791 -603.449944352449 0.000009821178 -603.449954728356 -0.000010375907 -603.449955761716 -0.000001033360 -603.449955775154 -0.000000013439 -603.449955802223 -0.000000027068 -603.449955803360 -0.000000001137 -603.449955803466 -0.000000000106 -603.449955803486 -0.000000000020 -603.449955803486 0.000000000000 -603.449955803 11 5.919920072049e+02 -2.705164860740e+03 8.618534103563e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=36326793. IVT= 70053 IEndB= 70053 NGot= 939524096 MDV= 904295739 LenX= 904295739 LenY= 904278657 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= 8385 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 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 -24.297060 -18.809265 -18.807523 -14.221341 -14.048918 -10.020069 -10.018638 -10.002345 -9.997815 -9.964118 -9.953775 -1.126710 -1.115760 -0.960150 -0.898403 -0.828881 -0.798990 -0.755281 -0.706038 -0.670233 -0.594262 -0.579765 -0.529652 -0.515214 -0.505247 -0.478659 -0.476682 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-0.22499 -0.04845 0.01792 0.03883 0.05387 0.03879 -0.01585 0.01471 -0.03866 0.01880 0.00852 -0.00492 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 1.21570 0.79098 1.23000 1.06081 1.36481 0.41760 0.27612 0.55017 0.01456 0.00979 0.01906 1.13099 0.86131 1.02697 0.91742 1.34762 1.16702 1.40034 0.45991 0.37570 0.50538 1.13276 0.85882 0.99123 0.93373 1.26332 0.96890 1.05471 0.39285 0.23292 0.37270 1.13272 0.85890 0.98309 0.94050 1.23905 0.98220 1.07638 0.40392 0.23803 0.40563 1.15965 0.83051 0.89155 0.64590 0.99551 0.93904 0.97741 0.17320 0.04671 0.31356 1.15908 0.83127 0.82102 0.77000 1.03191 0.95776 1.15659 0.25334 0.16369 0.50441 1.17428 0.81404 0.75727 0.35306 0.76902 0.92831 0.90017 -0.06672 -0.18093 0.24145 1.17438 0.81401 0.76684 0.31159 0.90732 0.87112 0.79252 -0.20189 -0.08581 0.16052 1.17430 0.81408 0.75039 0.58455 0.92445 0.94596 0.77318 0.17494 0.16624 0.22062 1.17443 0.81404 0.73450 0.71884 0.86014 0.81868 0.86913 -0.02935 0.09854 0.29446 1.17444 0.81405 0.77457 0.30408 0.90409 0.74057 0.86545 -0.12609 -0.03917 0.20003 1.17436 0.81408 0.75576 0.54901 0.96455 0.89377 0.76996 0.18073 0.06267 0.21137 0.49847 0.18622 0.50478 0.20989 0.48525 0.18875 0.46527 0.16368 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Br F O O N N C C C C C C H H H H 0.050410 -0.192659 -0.201953 -0.260419 0.026962 -0.649066 0.310036 0.489395 -0.528722 -0.353416 0.387973 -0.376236 0.315315 0.285330 0.326001 0.371048 0.00000 1.15724838e+00 1.15535404e+00 -9.28879694e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.9414 2.9366 -0.0002 4.1564 -88.5765 -73.2414 -78.4322 -0.3207 -0.0015 -0.0018 -8.4932 6.8420 1.6512 -0.3207 -0.0015 -0.0018 -4.9762 -34.6794 0.0572 -30.6756 -13.3095 0.0240 -26.6802 -30.8529 0.0074 0.0025 -1887.9896 -1313.4955 -83.7337 -194.2459 -0.0346 -149.2538 0.0871 -0.0093 0.1271 -555.7013 -312.0920 -262.3560 0.0398 -0.0115 -66.7717 0 -603.4499558 5.934E-9 1.765E-4 -6.3144499,5.0868388,1.2276111,-0.2384607,-0.0011184,-0.0013112 C01 [X(C6H4Br1F1N2O2)] 1.1572484 1.155354 -0.0000929 @ -0.000028982 0.000030135 0.000000015 0.000025131 0.000013773 -0.000000273 0.000120815 0.000008028 0.000008027 -0.000160088 0.000566990 0.000006787 0.000325475 -0.000616441 -0.000022328 0.000135152 -0.000096248 -0.000000604 -0.000461618 0.000082020 0.000005695 0.000190316 -0.000176150 0.000001346 0.000132686 0.000225571 0.000001357 -0.000028521 0.000177862 -0.000000642 -0.000075374 -0.000380449 -0.000000294 -0.000191818 0.000154316 0.000000029 -0.000007742 -0.000044892 -0.000000158 0.000056355 -0.000045122 0.000000036 0.000017159 0.000091766 -0.000000146 -0.000048948 0.000008842 0.000001153 230.9788031999999 AuxInfo=1/0/N:12,9,11,10,7,8,1,2,6,5,3,4/E:(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.1,12.1/rA:16BrFO1O1NNC3C3C3C3C3C3HHHH/rB:;;;s3s4;;s5;s6s7;s7;s1s8;s2s9;s10s11;s9;s12;s6;s6;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000292004 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C6H4BrFN2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 230.9788031999999 0 1 AuxInfo=1/0/N:12,9,11,10,7,8,1,2,6,5,3,4/E:(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.1,12.1/rA:16BrFO1O1NNC3C3C3C3C3C3HHHH/rB:;;;s3s4;;s5;s6s7;s7;s1s8;s2s9;s10s11;s9;s12;s6;s6;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18098.inp" -scrdir="/scratch/" chk=000292004-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 000292004 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 79 19 16 16 14 14 12 12 12 12 12 12 1 1 1 1 78.9183361 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 1 0 0 2 2 0 0 0 0 0 0 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 (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| 0.000611 0.000180 0.001555 0.000585 0.000450 0.000300 0.001800 0.001200 NO YES YES YES -1.377060e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 647.8694858011 129 299 129 43 43 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 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 230.9788031999999 AuxInfo=1/0/N:12,9,11,10,7,8,1,2,6,5,3,4/E:(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.1,12.1/rA:16BrFO1O1NNC3C3C3C3C3C3HHHH/rB:;;;s3s4;;s5;s6s7;s7;s1s8;s2s9;s10s11;s9;s12;s6;s6;/rC:;;;;;;;;;;;;;;;; 0.000000 5.306158 0.000000 6.604820 4.962234 0.000000 5.615191 6.041569 2.276749 0.000000 5.471427 4.862072 1.290577 1.310647 0.000000 3.141491 5.626534 4.245411 2.622190 2.957687 0.000000 4.260487 3.702109 2.371424 2.391442 1.462659 2.475637 0.000000 2.935668 4.258486 3.693700 2.852769 2.535879 1.368283 1.445924 0.000000 4.782963 2.413863 2.717643 3.645617 2.448496 3.770859 1.419123 2.509627 0.000000 1.960432 3.684789 4.809955 4.285136 3.805692 2.451527 2.439352 1.441283 2.822741 0.000000 4.220537 1.404338 4.106498 4.800578 3.723500 4.222508 2.413077 2.854327 1.388951 2.412946 0.000000 2.896824 2.415985 5.000513 5.090050 4.286435 3.737973 2.825307 2.494442 2.457477 1.395556 1.414641 0.000000 5.874942 2.679111 2.344230 3.935956 2.628835 4.646913 2.174371 3.487983 1.091997 3.914659 2.175885 3.454561 0.000000 3.006220 2.637851 6.059672 6.168094 5.378411 4.626609 3.917835 3.487399 3.437521 2.176827 2.178454 1.092721 4.346959 0.000000 2.626376 6.185225 5.263663 3.571598 3.976628 1.019119 3.391331 2.074169 4.582175 2.652300 4.804867 4.043049 5.531407 4.760453 0.000000 4.164216 6.178669 3.833850 1.836137 2.573911 1.026950 2.647359 2.053132 4.058932 3.362354 4.789348 4.544594 4.758830 5.507114 1.796269 0.000000 C6H4BrFN2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 230.9788031999999 AuxInfo=1/0/N:12,9,11,10,7,8,1,2,6,5,3,4/E:(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.1,12.1/rA:16BrFO1O1NNC3C3C3C3C3C3HHHH/rB:;;;s3s4;;s5;s6s7;s7;s1s8;s2s9;s10s11;s9;s12;s6;s6;/rC:;;;;;;;;;;;;;;;; 0.9380867 0.4418601 0.3003761 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= 3160 NPrTT= 16359 LenC2= 3001 LenP2D= 10868. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 129 RedAO= T EigKep= 3.63D-04 NBF= 129 NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 129 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= 127 127 127 127 127 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 1 1 -603.162089083615 -603.258471048269 -0.096381964654 -603.342187913327 -0.083716865058 -601.970419964943 1.371767948385 -603.241503982236 -1.271084017294 -603.440758740646 -0.199254758410 -603.447511997197 -0.006753256551 -603.449692979290 -0.002180982093 -603.449921114157 -0.000228134867 -603.449924392318 -0.000003278161 -603.449925432133 -0.000001039814 -603.449925688236 -0.000000256104 -603.449925705404 -0.000000017168 -603.449925708707 -0.000000003303 -603.449925709332 -0.000000000625 -603.449925709399 -0.000000000067 -603.449925709412 -0.000000000012 -603.449925709 17 5.919920129137e+02 -2.705164740178e+03 8.618533157538e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=36327001. IVT= 70261 IEndB= 70261 NGot= 939524096 MDV= 904295531 LenX= 904295531 LenY= 904278449 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= 8385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 16. Will process 17 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 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= 939523803 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=36261826. 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= 8385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 49 vectors produced by pass 0 Test12= 7.25D-15 1.96D-09 XBig12= 8.15D+02 2.37D+01. AX will form 49 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 7.25D-15 1.96D-09 XBig12= 3.65D+02 4.50D+00. 48 vectors produced by pass 2 Test12= 7.25D-15 1.96D-09 XBig12= 2.92D+00 4.80D-01. 48 vectors produced by pass 3 Test12= 7.25D-15 1.96D-09 XBig12= 3.64D-03 8.42D-03. 46 vectors produced by pass 4 Test12= 7.25D-15 1.96D-09 XBig12= 9.07D-07 1.37D-04. 13 vectors produced by pass 5 Test12= 7.25D-15 1.96D-09 XBig12= 1.23D-10 1.55D-06. 2 vectors produced by pass 6 Test12= 7.25D-15 1.96D-09 XBig12= 1.54D-14 2.06D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 254 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 110.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 166.600 3.663 127.068 0.007 0.017 37.427 405.086 39.037 318.982 0.023 0.050 52.619 (Enter /mnt/data/applications/G09/g09/l716.exe) PT516.500S 2018-04-10T12:40:10.000+02:00 -24.29706 -18.80926 -18.80752 -14.22134 -14.04892 -10.02007 -10.01864 -10.00235 -9.99782 -9.96412 -9.95378 -1.12671 -1.11576 -0.96015 -0.89841 -0.82888 -0.79899 -0.75528 -0.70604 -0.67024 -0.59427 -0.57977 -0.52965 -0.51522 -0.50525 -0.47866 -0.47668 -0.46774 -0.43771 -0.42351 -0.42005 -0.41515 -0.38608 -0.37885 -0.34252 -0.31751 -0.30758 -0.29493 -0.27646 -0.26972 -0.26446 -0.24973 -0.21977 -0.14759 -0.08452 -0.07317 -0.05686 0.01577 0.02236 0.03467 0.04105 0.05393 0.06568 0.08093 0.09903 0.13084 0.13393 0.14557 0.16206 0.18381 0.20451 0.21814 0.23539 0.24416 0.24648 0.29293 0.29793 0.31202 0.31714 0.32469 0.33921 0.34375 0.35736 0.36401 0.36742 0.37277 0.39041 0.39812 0.42881 0.42922 0.43179 0.45597 0.46589 0.49035 0.51365 0.53649 0.53943 0.56169 0.57235 0.60013 0.63639 0.66322 0.67050 0.69196 0.70689 0.71662 0.78493 0.81820 0.85603 0.87497 0.87986 0.92877 0.95065 0.95961 0.97904 0.99287 1.05098 1.06788 1.08331 1.18396 1.24054 1.33131 1.36863 1.41257 1.55194 1.72305 1.91740 7.73817 22.19870 22.47072 22.53423 22.60424 22.61956 22.71978 31.33238 31.46718 41.44395 41.54110 52.96849 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Br F O O N N C C C C C C H H H H 0.050370 -0.192649 -0.201947 -0.260426 0.026969 -0.649108 0.310079 0.489315 -0.528764 -0.353271 0.387886 -0.376175 0.315328 0.285329 0.326009 0.371055 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Br F O O N N C C C C C C 0.050370 -0.192649 -0.201947 -0.260426 0.026969 0.047956 0.310079 0.489315 -0.213435 -0.353271 0.387886 -0.090846 0.00000 -1.62079437e+00 -2.17176440e-01 -9.23754023e-05 1.66599751e+02 3.66286742e+00 1.27067513e+02 7.00575613e-03 1.67748574e-02 3.74266224e+01 -7.6006 -5.4942 0.0005 0.0007 0.0007 4.5430 60.2195 102.6401 163.3718 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 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 60.2112 102.6392 163.3713 165.2254 189.3593 223.0928 269.7592 360.3614 373.7174 401.3157 418.1691 451.1972 460.1939 547.6099 562.1732 586.2263 670.9007 691.8136 723.6796 745.5300 766.9085 797.7863 874.5809 901.4864 925.1932 1046.0601 1060.8576 1169.3125 1190.2358 1225.2568 1324.5956 1334.8184 1392.5297 1416.9699 1498.8358 1548.1410 1579.3275 1632.5719 3187.2661 3198.5230 3400.7319 3614.3506 11.9527 9.5011 14.4051 8.8269 4.7590 19.7876 13.6371 7.1226 4.8582 7.2582 8.0114 10.0248 4.7810 1.1672 3.3653 4.2729 9.0612 10.9825 2.9733 1.4196 8.4110 5.8729 1.4300 1.3944 8.0980 1.8294 1.9911 5.9703 3.7004 1.4282 3.9194 8.1150 3.8859 6.8168 4.1599 2.5354 2.1719 6.8093 1.0937 1.0928 1.0530 1.0974 0.0255 0.0590 0.2265 0.1420 0.1005 0.5803 0.5847 0.5450 0.3998 0.6887 0.8254 1.2024 0.5966 0.2062 0.6266 0.8652 2.4030 3.0969 0.9174 0.4649 2.9146 2.2023 0.6445 0.6677 4.0841 1.1794 1.3202 4.8096 3.0886 1.2633 4.0517 8.5189 4.4396 8.0640 5.5060 3.5803 3.1918 10.6929 6.5461 6.5868 7.1750 8.4461 1.1775 1.6013 1.9880 0.0157 0.2413 0.6143 3.3911 8.2940 2.9445 0.6709 2.3851 8.0182 0.1568 135.6372 10.6340 2.5445 1.6264 28.9564 6.1431 151.3975 53.6163 0.9675 20.9389 28.6997 65.3477 27.2638 6.4186 204.0300 189.7324 114.0198 16.2266 133.8191 22.1216 36.6030 210.4069 70.8087 166.9961 27.3761 1.0570 15.4328 71.7311 95.4050 35 9 8 8 7 7 6 6 6 6 6 6 1 1 1 1 0.00 0.00 0.11 0.00 0.00 -0.16 0.00 0.00 0.62 0.00 0.00 -0.32 0.00 0.00 0.08 0.00 0.00 -0.32 0.00 0.00 -0.07 0.00 0.00 -0.18 0.00 0.00 -0.05 0.00 0.00 -0.08 0.00 0.00 -0.10 0.00 0.00 -0.07 0.00 0.00 0.02 0.00 0.00 -0.04 0.00 0.00 -0.30 0.00 0.00 -0.45 0.00 0.00 0.08 0.00 0.00 0.09 0.00 0.00 -0.12 0.00 0.00 0.49 0.00 0.00 0.08 0.00 0.00 -0.47 0.00 0.00 -0.10 0.00 0.00 -0.25 0.00 0.00 -0.03 0.00 0.00 -0.15 0.00 0.00 -0.03 0.00 0.00 -0.06 0.00 0.00 0.05 0.00 0.00 0.03 0.00 0.00 -0.59 0.00 0.00 -0.23 -0.16 0.20 0.00 -0.15 -0.16 0.00 0.11 0.23 0.00 0.40 0.02 0.00 0.20 0.03 0.00 0.18 -0.24 0.00 0.06 -0.12 0.00 0.07 -0.21 0.00 -0.01 -0.11 0.00 0.03 -0.23 0.00 -0.04 -0.17 0.00 0.01 -0.23 0.00 -0.02 -0.07 0.00 -0.02 -0.27 0.00 0.22 -0.33 0.00 0.23 -0.18 0.00 0.00 0.00 0.03 0.00 0.00 0.39 0.00 0.00 0.14 0.00 0.00 0.02 0.00 0.00 -0.05 0.00 0.00 0.29 0.00 0.00 -0.27 0.00 0.00 -0.12 0.00 0.00 -0.27 0.00 0.00 -0.26 0.00 0.00 -0.14 0.00 0.00 -0.29 0.00 0.00 -0.18 0.00 0.00 -0.25 0.00 0.00 0.47 0.00 0.00 0.32 0.00 0.00 -0.04 0.00 0.00 -0.01 0.00 0.00 0.10 0.00 0.00 0.10 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 -0.19 0.00 0.00 -0.01 0.00 0.00 -0.33 0.00 0.00 0.19 0.00 0.00 0.01 0.00 0.00 0.35 0.00 0.00 -0.55 0.00 0.00 0.58 0.00 0.00 0.17 0.00 0.00 -0.06 -0.21 -0.14 0.00 0.74 -0.08 0.00 -0.06 0.34 0.00 0.24 0.11 0.00 0.04 0.12 0.00 -0.04 0.05 0.00 -0.06 -0.02 0.00 -0.10 0.06 0.00 0.03 -0.09 0.00 -0.10 0.11 0.00 0.14 0.01 0.00 0.05 0.15 0.00 0.04 -0.15 0.00 0.11 0.22 0.00 -0.02 -0.01 0.00 -0.02 0.08 0.00 0.23 0.07 0.00 0.11 -0.13 0.00 -0.32 0.37 0.00 0.06 0.05 0.00 -0.17 0.06 0.00 -0.24 -0.17 0.00 -0.24 -0.13 0.00 -0.16 -0.17 0.00 -0.21 -0.16 0.00 -0.01 -0.05 0.00 -0.10 -0.08 0.00 -0.08 -0.04 0.00 -0.19 -0.23 0.00 -0.12 -0.10 0.00 -0.25 -0.13 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