Gaussian 09 GINC-KIMIK2032 CBGUSER 000202164 EM64L-G09RevD.01 8-Nov-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 248.0157999999999 0 1 AuxInfo=1/0/N:10,11,8,9,12,7,14,13,1,5,6,3,4,2/E:(1,2)(3,4)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.2,14.1/rA:23BrO1NN2NNC3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s3;s7;s7;s8;s9;s1s10s11;s2s3s4;s4s5s6;s8;s9;s3;s10;s11;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3652.inp" -scrdir="/scratch/" chk=000202164.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 000202164 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 79 16 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 13 7 13 17 13 14 14 20 21 14 22 23 8 9 10 15 11 16 12 18 12 19 1.9097 1.2298 1.4248 1.4071 1.0268 1.4191 1.3376 1.4136 1.0122 1.0196 1.3994 1.0307 1.009 1.4132 1.4078 1.3942 1.0878 1.394 1.0973 1.3973 1.0915 1.3977 1.0921 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 7 7 13 13 14 14 20 14 14 22 3 3 8 7 7 10 7 7 11 8 8 12 9 9 12 1 1 10 2 2 3 4 4 5 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 13 17 17 14 20 21 21 22 23 23 8 9 9 10 15 15 11 16 16 12 18 18 12 19 19 10 11 11 3 4 4 5 6 6 125.5948 117.1133 117.2919 122.1488 117.515 115.1281 112.65 116.788 120.3488 114.5753 117.1163 122.6514 120.2323 119.6942 120.8015 119.5043 119.6705 120.2856 120.0439 119.4772 119.7888 120.7341 119.6278 119.6414 120.7308 119.2923 119.4097 121.2981 124.1145 124.9357 110.9497 116.921 126.6325 116.4379 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 13 13 17 17 7 7 17 17 14 14 13 13 20 20 21 21 22 22 23 23 3 3 9 9 3 3 8 8 7 7 15 15 7 7 16 16 8 8 18 18 9 9 19 19 3 3 3 3 3 3 3 3 4 4 4 4 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 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 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 2 4 2 4 2 3 5 6 4 6 4 6 4 5 4 5 10 15 10 15 11 16 11 16 12 18 12 18 12 19 12 19 1 11 1 11 1 10 1 10 179.9471 -0.0481 -0.0191 179.9857 0.4293 -179.6919 -179.6045 0.2742 1.0235 -178.8541 168.5816 -12.5309 144.4726 -34.5304 8.0934 -170.9096 13.6988 -167.409 160.3636 -20.7441 -179.9888 0.0161 0.0066 -179.9886 179.9803 -0.0156 -0.0148 179.9893 0.0038 -179.9966 179.999 -0.0014 0.0126 -179.9906 -179.9915 0.0053 179.9961 -0.0061 -0.0035 179.9943 179.9956 -0.0022 -0.0011 -179.999 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 111 138 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 23 23 23 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= 5151 NPrTT= 26184 LenC2= 4676 LenP2D= 15828. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 159 RedAO= T EigKep= 6.47D-04 NBF= 159 NBsUse= 159 1.00D-06 EigRej= -1.00D+00 NBFU= 159 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00289 0.01357 0.01464 0.01472 0.01526 0.01599 0.01644 0.01779 0.01865 0.01963 0.01972 0.02038 0.02076 0.02114 0.02122 0.02135 0.02145 0.02149 0.06960 0.09950 0.13871 0.14552 0.15996 0.16000 0.16001 0.16009 0.16023 0.16038 0.16122 0.18127 0.21926 0.22070 0.22737 0.23089 0.24344 0.24993 0.25035 0.25107 0.26978 0.33527 0.34585 0.34661 0.35116 0.35425 0.38811 0.40850 0.41185 0.41649 0.43334 0.43616 0.44041 0.44471 0.44524 0.45442 0.45917 0.46185 0.46307 0.47599 0.48288 0.52896 0.54639 0.76800 0.89780 RFO step: Lambda=-1.30413974D-07. 1 2 0.00070574 0.00000087 0.00000063 0.00000028 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 3.71983 2.44169 2.66838 2.64075 1.93269 2.63907 2.54473 2.60764 1.91977 1.92146 2.59386 1.96042 1.92225 2.68962 2.68813 2.66274 2.07312 2.66648 2.06269 2.66443 2.06657 2.66273 2.06730 2.25695 2.05785 1.96838 2.08812 2.14668 2.03872 2.09777 1.99251 2.14762 2.14305 2.05252 2.15100 2.07966 2.10977 2.09423 2.07918 2.09343 2.07866 2.11110 2.07815 2.09764 2.10739 2.09357 2.08813 2.10149 2.08294 2.08845 2.11179 2.14209 2.22096 1.92013 2.03381 2.17653 2.07285 -3.13880 0.00306 0.00177 -3.13956 -0.00003 3.14140 -3.14064 0.00080 -0.00007 -3.14149 3.13999 -0.00080 3.13888 -0.00346 0.00233 -3.14001 0.00143 -3.13935 3.14031 -0.00047 -3.14121 0.00040 0.00013 -3.14145 3.14126 -0.00059 -0.00006 3.14127 -0.00010 3.14156 3.14148 -0.00005 -0.00004 3.14150 -3.14137 0.00018 3.14143 -0.00001 -0.00023 3.14152 -3.14136 0.00007 0.00028 -3.14147 0.00000 -0.00006 0.00004 -0.00002 0.00000 -0.00001 -0.00014 0.00003 0.00001 -0.00001 0.00004 -0.00003 -0.00002 -0.00002 0.00000 0.00000 -0.00001 -0.00003 0.00002 -0.00003 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00005 -0.00003 0.00004 -0.00002 -0.00001 -0.00002 0.00002 0.00001 -0.00004 0.00002 -0.00002 0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00002 -0.00002 -0.00001 0.00003 0.00002 -0.00007 0.00004 0.00004 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00004 0.00002 0.00000 0.00002 -0.00004 -0.00002 -0.00001 -0.00004 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 -0.00004 0.00012 -0.00013 -0.00006 0.00010 -0.00001 0.00000 0.00013 -0.00007 -0.00005 -0.00001 -0.00013 -0.00006 -0.00007 -0.00004 -0.00005 -0.00005 -0.00005 0.00005 -0.00010 -0.00006 -0.00013 -0.00005 -0.00009 0.00020 -0.00011 -0.00003 -0.00011 0.00012 0.00000 0.00000 -0.00013 0.00013 0.00014 -0.00013 -0.00001 0.00001 -0.00005 0.00004 0.00002 -0.00003 0.00002 -0.00006 0.00006 0.00001 -0.00007 0.00003 0.00004 -0.00007 -0.00005 0.00012 0.00007 -0.00006 -0.00002 0.00004 0.00006 -0.00010 -0.00004 -0.00004 -0.00015 -0.00015 -0.00008 -0.00014 0.00003 -0.00003 0.00004 0.00010 0.00048 0.00068 0.00115 0.00096 -0.00086 -0.00106 -0.00076 -0.00055 0.00057 0.00078 -0.00003 -0.00003 -0.00003 -0.00003 0.00003 0.00007 0.00003 0.00006 0.00002 0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00005 -0.00004 -0.00002 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00006 -0.00010 0.00017 -0.00002 -0.00007 0.00005 -0.00023 -0.00001 0.00009 0.00001 0.00012 0.00000 0.00001 0.00000 0.00005 0.00004 0.00000 -0.00001 0.00001 0.00001 0.00002 0.00008 0.00000 0.00010 -0.00002 -0.00007 -0.00003 -0.00013 0.00022 -0.00008 0.00002 -0.00008 0.00006 -0.00004 -0.00004 0.00008 -0.00007 -0.00002 0.00009 -0.00001 -0.00006 0.00007 0.00000 -0.00001 0.00001 -0.00006 -0.00002 0.00007 -0.00006 0.00000 0.00005 0.00006 -0.00020 0.00015 0.00009 0.00003 -0.00012 -0.00023 -0.00025 0.00006 0.00004 -0.00023 0.00013 -0.00050 -0.00015 0.00082 0.00045 0.00174 0.00014 0.00016 0.00166 -0.00177 -0.00027 -0.00056 -0.00220 0.00109 -0.00054 -0.00004 -0.00008 -0.00002 -0.00007 0.00004 0.00011 0.00002 0.00009 0.00000 -0.00001 0.00004 0.00003 0.00001 -0.00002 -0.00006 -0.00009 0.00004 0.00004 0.00004 0.00004 -0.00005 -0.00004 -0.00002 -0.00002 0.00003 0.00001 0.00004 -0.00008 0.00003 0.00005 -0.00024 0.00011 0.00002 -0.00004 0.00011 -0.00013 -0.00005 -0.00007 0.00001 0.00000 -0.00004 -0.00006 0.00005 -0.00008 -0.00004 -0.00005 -0.00004 0.00001 0.00018 -0.00019 -0.00006 -0.00025 0.00034 -0.00008 0.00002 -0.00021 0.00020 0.00010 -0.00018 0.00007 -0.00006 -0.00007 0.00013 0.00001 -0.00009 0.00009 -0.00006 0.00004 0.00002 -0.00013 0.00002 0.00011 -0.00012 -0.00005 0.00017 0.00013 -0.00026 0.00013 0.00013 0.00009 -0.00021 -0.00027 -0.00029 -0.00009 -0.00012 -0.00030 -0.00001 -0.00047 -0.00018 0.00086 0.00055 0.00222 0.00082 0.00131 0.00262 -0.00263 -0.00132 -0.00132 -0.00274 0.00166 0.00024 -0.00008 -0.00011 -0.00005 -0.00009 0.00007 0.00018 0.00005 0.00016 0.00001 0.00001 0.00005 0.00005 0.00000 -0.00002 -0.00011 -0.00012 0.00002 0.00004 0.00002 0.00004 -0.00003 -0.00004 -0.00002 -0.00003 3.71986 2.44171 2.66842 2.64067 1.93272 2.63912 2.54449 2.60776 1.91979 1.92142 2.59397 1.96029 1.92220 2.68955 2.68814 2.66273 2.07307 2.66642 2.06275 2.66435 2.06653 2.66268 2.06726 2.25696 2.05803 1.96820 2.08806 2.14644 2.03906 2.09769 1.99253 2.14741 2.14324 2.05262 2.15083 2.07974 2.10971 2.09416 2.07931 2.09344 2.07856 2.11118 2.07809 2.09769 2.10741 2.09344 2.08814 2.10160 2.08282 2.08841 2.11196 2.14222 2.22070 1.92026 2.03394 2.17661 2.07263 -3.13907 0.00277 0.00168 -3.13968 -0.00033 3.14140 -3.14111 0.00062 0.00079 -3.14094 -3.14098 0.00002 3.14019 -0.00084 -0.00030 -3.14133 0.00011 3.14109 -3.14121 -0.00023 -3.14128 0.00029 0.00008 -3.14154 3.14134 -0.00041 -0.00001 3.14143 -0.00009 3.14157 3.14153 0.00000 -0.00004 3.14149 -3.14148 0.00005 3.14145 0.00003 -0.00021 3.14156 -3.14139 0.00003 0.00027 -3.14150 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000138 0.000024 0.003086 0.000706 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.780733e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 13 7 13 17 13 14 14 20 21 14 22 23 8 9 10 15 11 16 12 18 12 19 1.9684 1.2921 1.412 1.3974 1.0227 1.3965 1.3466 1.3799 1.0159 1.0168 1.3726 1.0374 1.0172 1.4233 1.4225 1.4091 1.097 1.411 1.0915 1.41 1.0936 1.4091 1.094 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 7 7 13 13 14 14 20 14 14 22 3 3 8 7 7 10 7 7 11 8 8 12 9 9 12 1 1 10 2 2 3 4 4 5 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 13 17 17 14 20 21 21 22 23 23 8 9 9 10 15 15 11 16 16 12 18 18 12 19 19 10 11 11 3 4 4 5 6 6 129.3136 117.9064 112.7799 119.6403 122.9959 116.8102 120.1932 114.1626 123.0497 122.7875 117.6007 123.2433 119.156 120.881 119.9906 119.1284 119.9446 119.0983 120.957 119.0692 120.186 120.7448 119.9526 119.6409 120.4065 119.3438 119.6596 120.9966 122.7326 127.2518 110.0156 116.5286 124.7059 118.7654 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 13 13 17 17 7 7 17 17 14 14 13 13 20 20 21 21 22 22 23 23 3 3 9 9 3 3 8 8 7 7 15 15 7 7 16 16 8 8 18 18 9 9 19 3 3 3 3 3 3 3 3 4 4 4 4 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 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 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 2 4 2 4 2 3 5 6 4 6 4 6 4 5 4 5 10 15 10 15 11 16 11 16 12 18 12 18 12 19 12 19 1 11 1 11 1 10 1 -179.8398 0.1753 0.1014 -179.8835 -0.0016 179.9892 -179.9452 0.0456 -0.0038 -179.9941 -180.0917 -0.046 179.8444 -0.1985 0.1336 -179.9094 0.0818 180.1285 -180.0735 -0.0268 -179.9779 0.0229 0.0076 -179.9916 179.981 -0.0339 -0.0037 179.9815 -0.0056 179.9982 179.9936 -0.0026 -0.0022 179.9949 -179.987 0.0101 179.9906 -0.0003 -0.0133 179.9958 -179.9866 0.0042 0.0163 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.0157999999999 AuxInfo=1/0/N:10,11,8,9,12,7,14,13,1,5,6,3,4,2/E:(1,2)(3,4)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.2,14.1/rA:23BrO1NN2NNC3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s3;s7;s7;s8;s9;s1s10s11;s2s3s4;s4s5s6;s8;s9;s3;s10;s11;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.976695 0.000000 6.115048 2.330964 0.000000 8.364419 2.350546 2.328443 0.000000 10.693263 4.230140 4.652623 2.345081 0.000000 9.717567 2.753364 4.319532 2.445693 2.391243 0.000000 4.691532 2.929521 1.424812 3.701085 6.036612 5.413820 0.000000 4.170879 4.324456 2.421328 4.725518 7.010433 6.691750 1.413216 0.000000 4.173163 2.806746 2.485281 4.394601 6.668439 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0.00396 0.03336 -0.01466 -0.03094 0.12253 0.01641 -0.00978 -0.09188 -0.78526 0.35103 0.05019 0.07344 0.04188 0.34152 1.44951 -0.37815 -0.32969 0.02867 -0.82413 -0.03642 -0.14378 -0.35353 0.07470 0.29779 0.03778 -0.15493 0.65546 0.09645 0.22009 0.26676 0.06797 -0.04989 0.71210 -0.51327 -0.50758 0.23683 -0.30525 0.15354 -0.27997 0.07249 0.02120 0.24074 0.29234 -0.08948 -0.05086 0.06247 0.12996 0.10730 -0.14792 0.14241 0.01680 -0.27630 0.07687 -0.18554 0.05267 0.17593 -0.07707 -0.28270 0.30063 0.13584 0.29898 0.35190 -0.06693 -0.23495 0.02498 -0.11623 -0.37874 0.34835 0.56758 -1.05238 0.99533 0.16345 0.00124 0.38709 -0.95128 0.35857 0.25937 0.20174 -0.89985 0.13842 -1.25721 -0.25426 0.55201 -0.31353 0.67864 -0.33972 0.01382 -0.20505 -0.25406 -0.03508 -0.03022 -0.20562 -0.32836 -0.22506 -0.48982 -0.10508 0.33552 -0.02842 -0.18697 -0.06614 -0.01841 -0.00549 0.00023 -0.00379 0.00067 0.00317 -0.00572 -0.00113 -0.03663 0.01047 -0.01849 -0.00209 -0.01246 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.21195 0.78845 0.96262 1.35505 1.35684 0.18437 0.52102 0.55524 0.00839 0.02985 0.02192 1.13238 0.85934 0.96178 0.84372 1.30639 1.05464 1.07006 0.45524 0.21301 0.40961 1.15913 0.83114 0.82208 0.75051 0.96055 0.98590 1.17192 0.12091 0.18632 0.47884 1.15958 0.83058 0.86565 0.70660 0.88484 1.12363 0.97263 -0.05587 0.37943 0.36565 1.15921 0.83119 0.83349 0.74896 0.95970 0.97858 1.17958 0.16544 0.21874 0.52226 1.15914 0.83130 0.82842 0.73597 1.01700 0.94712 1.17110 0.22891 0.17795 0.51550 1.17438 0.81410 0.76692 0.29712 0.82133 0.95162 0.80544 -0.08886 -0.21597 0.19682 1.17431 0.81410 0.74905 0.53241 0.91778 0.92620 0.79910 0.11027 0.16433 0.25980 1.17432 0.81407 0.75244 0.54140 0.94180 0.92872 0.77024 0.03791 0.12107 0.23402 1.17436 0.81408 0.75578 0.49720 0.93285 0.92236 0.77409 0.01948 0.03823 0.21928 1.17437 0.81403 0.75469 0.52295 0.91972 0.94104 0.76682 -0.07156 0.12888 0.22313 1.17444 0.81403 0.74575 0.65651 0.77930 0.94415 0.84434 -0.04142 0.06067 0.27788 1.17446 0.81432 0.79458 0.17910 0.87323 0.85752 0.77750 0.08614 0.10968 0.16453 1.17454 0.81448 0.78625 0.21821 0.88273 0.83805 0.76595 0.01687 0.10403 0.17350 0.51837 0.24598 0.50083 0.18651 0.48796 0.18818 0.51440 0.23861 0.51400 0.23865 0.50095 0.20221 0.49010 0.18128 0.46931 0.14915 0.50023 0.19249 6.3718 1.3991 0.2041 6.5268 -69.7775 -79.1483 -97.0354 -4.2916 0.7439 2.2805 12.2095 2.8388 -15.0484 -4.2916 0.7439 2.2805 417.0535 22.3293 19.8514 60.8807 3.8112 13.3527 45.8322 3.3130 3.3790 7.6944 -5734.9260 -512.8704 -120.4093 -106.5548 132.6192 -67.3826 0.6038 91.3154 -6.2451 -1052.8652 -1251.1651 -129.9820 51.8665 8.7521 -20.0173 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.0157999999999 AuxInfo=1/0/N:10,11,8,9,12,7,14,13,1,5,6,3,4,2/E:(1,2)(3,4)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.2,14.1/rA:23BrO1NN2NNC3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s3;s7;s7;s8;s9;s1s10s11;s2s3s4;s4s5s6;s8;s9;s3;s10;s11;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.160411 0.000000 6.203600 2.361127 0.000000 8.447126 2.409220 2.288896 0.000000 10.763629 4.223036 4.599680 2.318926 0.000000 9.777205 2.639419 4.199164 2.408784 2.368788 0.000000 4.793089 2.990707 1.412044 3.668186 5.986962 5.318631 0.000000 4.248084 4.393495 2.425256 4.670403 6.937336 6.592138 1.423286 0.000000 4.258729 2.903873 2.493913 4.432091 6.689672 5.520111 1.422496 2.453972 0.000000 2.929669 5.390977 3.728105 6.010726 8.303401 7.782303 2.463707 1.409060 2.839710 0.000000 2.933481 4.260643 3.767328 5.824530 8.096076 6.895727 2.453235 2.820317 1.411039 2.453504 0.000000 1.968450 5.322884 4.235341 6.482032 8.799846 7.899233 2.824639 2.429810 2.441692 1.409956 1.409058 0.000000 7.208490 1.292088 1.397423 1.396537 3.610587 2.820086 2.539092 3.772269 3.079123 4.991214 4.485993 5.264203 0.000000 9.579901 2.848173 3.552904 1.346614 1.379905 1.372612 4.868995 5.969477 5.419761 7.276685 6.830799 7.633013 2.371454 0.000000 5.095938 4.910560 2.643081 4.633938 6.764413 6.801994 2.188657 1.097046 3.450683 2.166531 3.917341 3.421396 4.036782 5.978284 0.000000 5.116633 2.177684 2.736839 4.181278 6.290985 4.805018 2.173733 3.439581 1.091530 3.931177 2.183346 3.437065 2.786384 4.947137 4.348675 0.000000 6.708608 3.214157 1.022735 2.301233 4.434906 4.574697 2.095628 2.575070 3.393294 3.981066 4.548565 4.771119 2.026209 3.647828 2.344771 3.748020 0.000000 3.034547 6.427020 4.599408 6.839151 9.086164 8.743561 3.453705 2.175073 3.933290 1.093581 3.445852 2.181830 5.928996 8.144045 2.492962 5.024751 4.670722 0.000000 3.035347 4.691064 4.659245 6.551685 8.752900 7.310850 3.443001 3.914283 2.171322 3.444060 1.093968 2.177747 5.167977 7.432562 5.011302 2.513595 5.516729 4.349448 0.000000 11.670202 4.902236 5.552903 3.264189 1.015899 2.617348 6.919763 7.919847 7.531466 9.273063 8.942455 9.714336 4.470569 2.112586 7.774293 7.041663 5.439491 10.077415 9.537827 0.000000 10.773102 4.711089 4.572631 2.458024 1.016790 3.271144 5.984642 6.756061 6.874433 8.155993 8.252742 8.805900 3.852565 2.050287 6.426926 6.630522 4.184862 8.844888 9.007159 1.762072 0.000000 8.963729 1.816790 3.804064 2.568987 3.272142 1.037408 4.726140 6.082968 4.714328 7.168173 6.047566 7.139345 2.419456 2.031258 6.446897 3.902428 4.391448 8.179824 6.380668 3.637623 4.073513 0.000000 10.734304 3.574512 5.214686 3.331413 2.615885 1.017211 6.329886 7.609296 6.476157 8.793452 7.831940 8.877280 3.837296 2.107535 7.809231 5.701940 5.559012 9.759496 8.184506 2.454126 3.621977 1.803838 0.000000 2.6045448 0.1405763 0.1333774 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= 155 155 155 155 155 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 5151 NPrTT= 26184 LenC2= 4675 LenP2D= 15820. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 159 RedAO= T EigKep= 7.04D-04 NBF= 159 NBsUse= 159 1.00D-06 EigRej= -1.00D+00 NBFU= 159 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= 155 155 155 155 155 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -616.839631777270 -616.806586928600 0.033044848671 -617.032242457441 -0.225655528842 -617.068301184703 -0.036058727261 -617.124878425659 -0.056577240957 -617.127225415104 -0.002346989445 -617.127859072786 -0.000633657682 -617.127911195292 -0.000052122506 -617.127916355332 -0.000005160041 -617.127916785776 -0.000000430444 -617.127916835396 -0.000000049619 -617.127916840413 -0.000000005018 -617.127916841141 -0.000000000728 -617.127916841193 -0.000000000052 -617.127916841194 -0.000000000001 -617.127916841 15 6.056760387808e+02 -3.012623352022e+03 1.001000173647e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=83049827. IVT= 96347 IEndB= 96347 NGot= 939524096 MDV= 858522190 LenX= 858522190 LenY= 858496468 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= 12720 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 2.50687194e+00 5.50458089e-01 8.03032930e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 8 7 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.021079163 -0.004199723 0.000267448 -0.008937548 -0.068526373 -0.004075992 -0.001808759 -0.004817585 -0.000090332 -0.002374050 0.007176803 -0.002897883 -0.011583537 -0.006311840 0.009446504 -0.010574087 0.006986729 -0.006492091 0.018878045 0.009858747 0.000215005 0.003405811 -0.001077293 -0.000209925 0.009242498 -0.012450604 -0.001000520 -0.006918819 0.009397393 0.000789390 -0.004883726 -0.006925801 -0.000258843 0.002511475 -0.000880899 -0.000113603 0.020308842 0.065320745 0.004951506 -0.000312361 0.000297289 0.000787004 0.002501019 0.005145007 0.000260996 -0.002391795 0.005055839 0.000305935 0.004111822 -0.006264692 -0.000652081 -0.001645424 0.000712557 0.000087768 -0.001013379 -0.000985685 -0.000036751 0.009737161 -0.007459943 0.000049196 -0.006673961 0.001054465 -0.003981146 -0.003132290 0.008733795 0.004667089 0.012632228 0.000161067 -0.002018678 0.068526373 0.013215146 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -617.141538139243 -617.141551732209 -0.000013592966 -617.141550287987 0.000001444222 -617.141552123262 -0.000001835274 -617.141552156162 -0.000000032900 -617.141552170597 -0.000000014435 -617.141552171573 -0.000000000977 -617.141552171604 -0.000000000030 -617.141552171608 -0.000000000004 -617.141552172 9 6.053914923955e+02 -3.008029825387e+03 9.989128350015e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=83049827. IVT= 96347 IEndB= 96347 NGot= 939524096 MDV= 858522190 LenX= 858522190 LenY= 858496468 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= 12720 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 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 -18.736134 -14.035867 -14.033508 -14.024129 -13.981610 -10.033378 -10.021198 -9.955691 -9.950519 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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 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 -18.73613 -14.03587 -14.03351 -14.02413 -13.98161 -10.03338 -10.02120 -9.95569 -9.95052 -9.91591 -9.91352 -9.91194 -9.90117 -0.95872 -0.91103 -0.86138 -0.81986 -0.80476 -0.78394 -0.73552 -0.68309 -0.66960 -0.60744 -0.57179 -0.55784 -0.53333 -0.52036 -0.49995 -0.48845 -0.45123 -0.44098 -0.42148 -0.40590 -0.40135 -0.39087 -0.38283 -0.36587 -0.36559 -0.33400 -0.32355 -0.31262 -0.28767 -0.25028 -0.24530 -0.24501 -0.24023 -0.23076 -0.21624 -0.20332 -0.18351 -0.05487 -0.04141 -0.03716 -0.01568 0.03177 0.04813 0.05056 0.06090 0.06532 0.06943 0.08060 0.09334 0.10605 0.10707 0.14438 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0.00722 -0.03172 -0.00362 -0.03834 0.00577 -0.00169 0.14749 0.01692 -0.04121 0.00144 -0.07195 0.00068 0.01233 -0.00037 -0.01520 0.04865 -0.00001 0.14097 -0.00883 0.00232 0.06020 -0.05829 -0.02237 0.00064 -0.00135 -0.02740 0.08557 -0.00020 -0.00220 0.10056 -0.16482 -0.00465 -0.00043 -0.04131 0.02081 -0.08113 0.00067 0.04314 -0.01958 0.01456 -0.00077 0.00999 -0.02669 -0.18734 -0.07890 0.01028 0.14437 -0.00236 -0.32271 0.34272 -0.04915 -0.06188 0.32300 -0.04165 0.46082 0.36741 0.10927 -0.34992 -0.65276 0.02235 0.18866 0.47876 -0.34480 -0.34380 -0.14803 -0.46992 0.14102 0.15784 0.23542 0.13181 0.04456 -0.10659 0.09615 0.00511 0.00295 0.00571 0.00586 0.00143 -0.00036 0.00021 0.00097 0.00111 -0.00770 -0.00242 0.00099 0.00673 0.00301 0.00037 0.00022 0.00044 0.00046 0.00039 0.00010 0.00009 0.00011 0.00018 0.00017 0.00022 0.00030 0.00007 0.00542 0.00420 -0.00936 0.00977 -0.01448 -0.00613 0.00214 0.00012 -0.00768 -0.03039 0.01620 -0.01959 -0.04924 0.10217 0.08610 -0.03719 0.00583 0.04676 -0.00350 -0.00230 -0.00001 0.00449 0.01819 0.02618 0.00342 -0.00010 0.00585 -0.01409 0.00017 -0.12371 0.00002 0.02125 0.00001 0.00012 0.00010 -0.00630 -0.00014 -0.00041 0.00016 -0.01164 -0.00029 -1.00564 0.00115 0.06326 0.00011 0.03578 0.89292 1.26513 0.24724 0.00018 -0.09895 -0.74716 0.14256 -0.10354 -0.51715 -0.20900 0.20414 -0.18483 -0.05467 -0.12940 0.67775 0.07438 0.21520 0.07548 -0.00976 0.97896 -0.04466 -0.53774 0.00098 0.04667 -0.00297 -0.11407 0.04795 -0.05552 0.16421 0.00014 0.20298 -0.08163 0.00566 0.15141 -0.06772 -0.14941 0.00034 0.07328 -0.11596 0.23124 0.00046 -0.00335 0.15963 -0.09473 -0.00238 -0.00161 -0.05922 -0.03871 -0.04663 -0.00029 0.28279 -0.17661 -0.12003 -0.00341 0.25312 -0.50354 0.85186 0.50277 -0.05518 -1.28515 0.01790 0.66014 -1.86673 0.06184 -0.67042 -0.42445 -0.02984 -1.02819 -0.61474 -0.05598 0.29611 0.34407 0.02001 -0.21050 0.49455 -0.43784 -0.18096 -0.12453 0.19060 -0.34449 -0.11679 -0.56232 -0.31145 0.70130 -0.04614 -0.29768 -0.06778 -0.01774 0.00246 -0.00359 -0.00459 -0.00021 0.00362 -0.00797 -0.00152 -0.02559 -0.00439 -0.02559 0.00173 -0.02270 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 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 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1.35646 0.19466 0.53378 0.56312 0.00832 0.03095 0.02322 1.13247 0.85928 0.96172 0.87654 1.29391 1.01058 1.08695 0.47395 0.23294 0.43827 1.15911 0.83114 0.82354 0.73982 0.96676 0.99189 1.17133 0.10621 0.18766 0.47256 1.15957 0.83057 0.86676 0.70917 0.88466 1.10875 0.99383 -0.04689 0.37295 0.37158 1.15905 0.83138 0.82147 0.71920 0.96170 0.98400 1.21357 0.16073 0.22788 0.54495 1.15908 0.83135 0.82391 0.72809 1.01809 0.95682 1.17851 0.24353 0.17444 0.52806 1.17439 0.81414 0.76642 0.30201 0.82247 0.94895 0.80151 -0.08824 -0.21001 0.19707 1.17434 0.81412 0.74807 0.54559 0.90984 0.91923 0.79748 0.11004 0.15644 0.26493 1.17435 0.81409 0.75295 0.54966 0.93103 0.92580 0.76819 0.04721 0.13029 0.23796 1.17439 0.81411 0.75611 0.51072 0.92419 0.91959 0.77053 0.01066 0.04780 0.22527 1.17440 0.81406 0.75524 0.53202 0.91098 0.93792 0.76378 -0.07365 0.12130 0.22949 1.17451 0.81404 0.74632 0.66341 0.75201 0.93679 0.83902 -0.01163 0.04711 0.27453 1.17451 0.81433 0.79347 0.19383 0.86912 0.84648 0.77267 0.08410 0.09147 0.17636 1.17450 0.81447 0.78822 0.16445 0.88771 0.84940 0.77148 0.01338 0.08883 0.16159 0.51471 0.25673 0.50391 0.18239 0.49011 0.18520 0.51293 0.24067 0.51261 0.24224 0.49323 0.19341 0.48530 0.16937 0.45491 0.13846 0.49412 0.19974 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Br O N N N N C C C C C C C C H H H H H H H H H -0.010897 -0.366624 -0.450020 -0.250951 -0.623930 -0.641885 0.471281 -0.440073 -0.331527 -0.153378 -0.165533 -0.236108 0.183669 0.285989 0.228565 0.313703 0.324693 0.246399 0.245154 0.313367 0.345329 0.406638 0.306140 0.00000 3.05686919e+00 6.62078125e-01 -5.57905761e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.7698 1.6828 -0.1418 7.9512 -62.9767 -80.6789 -97.2253 -3.5315 -1.6492 0.6651 17.3169 -0.3853 -16.9317 -3.5315 -1.6492 0.6651 488.3692 24.1959 17.6864 60.2229 2.1177 -5.9907 50.2470 3.7567 4.9136 0.8704 -5518.0517 -520.8748 -116.6517 -122.9098 7.8090 -56.5807 -5.5515 88.6315 -10.9919 -1072.4693 -1259.5779 -130.9705 10.5555 20.7167 -17.6488 0 -617.1415522 8.237E-9 4.01E-5 12.8747076,-0.2864324,-12.5882752,-2.6255889,-1.2261538,0.4944931 C01 [X(C8H9Br1N4O1)] 3.0568692 0.6620781 -0.0557906 @ 0.000003019 0.000000604 -0.000000469 0.000041689 0.000054562 0.000018906 0.000050013 -0.000013803 -0.000020030 0.000125189 -0.000088919 -0.000004697 -0.000021563 0.000036587 0.000099446 -0.000002798 -0.000088882 -0.000034046 -0.000079693 0.000015902 0.000007399 0.000014034 0.000016098 -0.000001203 -0.000029186 -0.000006405 -0.000006633 -0.000034661 -0.000026996 -0.000000760 -0.000004710 -0.000023576 0.000001769 0.000047296 0.000026053 0.000000227 -0.000059816 -0.000010451 0.000005463 -0.000150814 0.000092090 -0.000062591 0.000005668 -0.000017323 0.000000263 0.000021430 -0.000003564 0.000005569 0.000007387 -0.000002421 0.000004720 0.000003063 -0.000009249 -0.000001439 0.000010625 0.000004872 0.000000441 0.000011068 -0.000007288 -0.000008551 0.000030346 -0.000001581 -0.000031940 0.000018477 0.000026157 0.000029808 -0.000006063 0.000027532 -0.000001652 248.0157999999999 AuxInfo=1/0/N:10,11,8,9,12,7,14,13,1,5,6,3,4,2/E:(1,2)(3,4)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.2,14.1/rA:23BrO1NN2NNC3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s3;s7;s7;s8;s9;s1s10s11;s2s3s4;s4s5s6;s8;s9;s3;s10;s11;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000202164 EM64L-G09RevD.01 8-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C8H9BrN4O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 248.0157999999999 0 1 AuxInfo=1/0/N:10,11,8,9,12,7,14,13,1,5,6,3,4,2/E:(1,2)(3,4)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.2,14.1/rA:23BrO1NN2NNC3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s3;s7;s7;s8;s9;s1s10s11;s2s3s4;s4s5s6;s8;s9;s3;s10;s11;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4347.inp" -scrdir="/scratch/" chk=000202164-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 000202164 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 79 16 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000130 0.000041 0.005778 0.002019 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.413150e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 786.5839311676 159 367 159 50 50 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 23 23 23 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.0157999999999 AuxInfo=1/0/N:10,11,8,9,12,7,14,13,1,5,6,3,4,2/E:(1,2)(3,4)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.2,14.1/rA:23BrO1NN2NNC3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s3;s7;s7;s8;s9;s1s10s11;s2s3s4;s4s5s6;s8;s9;s3;s10;s11;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.160412 0.000000 6.203600 2.361127 0.000000 8.447127 2.409221 2.288897 0.000000 10.763629 4.223036 4.599680 2.318926 0.000000 9.777206 2.639419 4.199164 2.408784 2.368788 0.000000 4.793089 2.990707 1.412043 3.668186 5.986961 5.318631 0.000000 4.248084 4.393496 2.425256 4.670404 6.937336 6.592138 1.423286 0.000000 4.258729 2.903873 2.493912 4.432092 6.689671 5.520111 1.422496 2.453972 0.000000 2.929669 5.390977 3.728105 6.010726 8.303401 7.782303 2.463707 1.409059 2.839709 0.000000 2.933482 4.260644 3.767328 5.824531 8.096075 6.895727 2.453236 2.820316 1.411039 2.453504 0.000000 1.968451 5.322884 4.235340 6.482032 8.799846 7.899233 2.824639 2.429809 2.441691 1.409956 1.409058 0.000000 7.208491 1.292088 1.397423 1.396538 3.610587 2.820087 2.539092 3.772269 3.079122 4.991213 4.485993 5.264202 0.000000 9.579902 2.848173 3.552905 1.346615 1.379905 1.372612 4.868995 5.969477 5.419761 7.276685 6.830799 7.633012 2.371455 0.000000 5.095938 4.910561 2.643081 4.633939 6.764413 6.801995 2.188657 1.097046 3.450683 2.166530 3.917341 3.421396 4.036782 5.978285 0.000000 5.116634 2.177684 2.736839 4.181279 6.290985 4.805018 2.173733 3.439580 1.091530 3.931176 2.183346 3.437064 2.786384 4.947137 4.348675 0.000000 6.708608 3.214157 1.022735 2.301233 4.434905 4.574697 2.095628 2.575071 3.393293 3.981066 4.548565 4.771119 2.026209 3.647828 2.344772 3.748020 0.000000 3.034546 6.427020 4.599408 6.839152 9.086164 8.743562 3.453705 2.175073 3.933290 1.093581 3.445852 2.181830 5.928996 8.144046 2.492963 5.024750 4.670723 0.000000 3.035348 4.691064 4.659244 6.551685 8.752899 7.310850 3.443002 3.914283 2.171322 3.444060 1.093968 2.177747 5.167977 7.432562 5.011302 2.513595 5.516728 4.349448 0.000000 11.670203 4.902236 5.552903 3.264189 1.015899 2.617348 6.919763 7.919848 7.531466 9.273063 8.942456 9.714336 4.470570 2.112586 7.774294 7.041664 5.439491 10.077415 9.537827 0.000000 10.773102 4.711088 4.572632 2.458024 1.016790 3.271145 5.984642 6.756061 6.874433 8.155993 8.252742 8.805899 3.852565 2.050288 6.426926 6.630522 4.184862 8.844889 9.007159 1.762072 0.000000 8.963729 1.816789 3.804064 2.568987 3.272142 1.037408 4.726139 6.082969 4.714327 7.168173 6.047566 7.139344 2.419456 2.031258 6.446897 3.902428 4.391448 8.179824 6.380668 3.637624 4.073513 0.000000 10.734304 3.574512 5.214686 3.331413 2.615885 1.017210 6.329886 7.609296 6.476157 8.793452 7.831940 8.877279 3.837296 2.107534 7.809232 5.701940 5.559011 9.759496 8.184506 2.454126 3.621977 1.803839 0.000000 C8H9BrN4O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.0157999999999 AuxInfo=1/0/N:10,11,8,9,12,7,14,13,1,5,6,3,4,2/E:(1,2)(3,4)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.2,14.1/rA:23BrO1NN2NNC3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s3;s7;s7;s8;s9;s1s10s11;s2s3s4;s4s5s6;s8;s9;s3;s10;s11;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;; 2.6045444 0.1405762 0.1333774 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= 5151 NPrTT= 26184 LenC2= 4675 LenP2D= 15820. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 159 RedAO= T EigKep= 7.04D-04 NBF= 159 NBsUse= 159 1.00D-06 EigRej= -1.00D+00 NBFU= 159 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= 155 155 155 155 155 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -616.863773373401 -616.798652043195 0.065121330206 -617.024692300653 -0.226040257458 -617.067305285927 -0.042612985274 -617.137322604538 -0.070017318611 -617.140497156103 -0.003174551565 -617.141488573119 -0.000991417016 -617.141536304791 -0.000047731672 -617.141544455943 -0.000008151152 -617.141544935562 -0.000000479619 -617.141544974062 -0.000000038500 -617.141544980336 -0.000000006274 -617.141544980824 -0.000000000487 -617.141544980871 -0.000000000048 -617.141544980885 -0.000000000013 -617.141544981 15 6.053915519565e+02 -3.008029941044e+03 9.989129129393e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=83050087. IVT= 96607 IEndB= 96607 NGot= 939524096 MDV= 858521930 LenX= 858521930 LenY= 858496208 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= 12720 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 939523703 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=82960572. 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= 12720 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 71 vectors produced by pass 0 Test12= 7.57D-15 1.39D-09 XBig12= 6.07D+02 1.93D+01. AX will form 71 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 7.57D-15 1.39D-09 XBig12= 8.07D+01 2.10D+00. 69 vectors produced by pass 2 Test12= 7.57D-15 1.39D-09 XBig12= 9.90D-01 2.34D-01. 69 vectors produced by pass 3 Test12= 7.57D-15 1.39D-09 XBig12= 1.54D-03 7.73D-03. 58 vectors produced by pass 4 Test12= 7.57D-15 1.39D-09 XBig12= 2.37D-07 5.70D-05. 12 vectors produced by pass 5 Test12= 7.57D-15 1.39D-09 XBig12= 2.13D-11 6.26D-07. 1 vectors produced by pass 6 Test12= 7.57D-15 1.39D-09 XBig12= 3.10D-15 6.64D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 349 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 155.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 290.116 -0.738 124.319 0.004 -0.020 51.955 455.812 -1.185 269.490 0.011 -0.038 73.738 (Enter /mnt/data/applications/G09/g09/l716.exe) PT931S Wed Nov 8 01:53:17 2017 -18.73613 -14.03587 -14.03351 -14.02412 -13.98161 -10.03338 -10.02120 -9.95569 -9.95052 -9.91591 -9.91352 -9.91194 -9.90116 -0.95872 -0.91103 -0.86138 -0.81985 -0.80476 -0.78394 -0.73552 -0.68309 -0.66960 -0.60744 -0.57179 -0.55784 -0.53333 -0.52036 -0.49995 -0.48845 -0.45123 -0.44098 -0.42148 -0.40590 -0.40135 -0.39087 -0.38283 -0.36587 -0.36559 -0.33400 -0.32355 -0.31262 -0.28767 -0.25028 -0.24529 -0.24501 -0.24022 -0.23076 -0.21624 -0.20332 -0.18351 -0.05487 -0.04141 -0.03716 -0.01568 0.03177 0.04814 0.05056 0.06092 0.06533 0.06943 0.08060 0.09333 0.10605 0.10707 0.14439 0.15083 0.15544 0.16378 0.17533 0.17916 0.18485 0.22018 0.23624 0.25022 0.25066 0.26298 0.28234 0.28848 0.29055 0.30391 0.30832 0.32538 0.32764 0.33947 0.33988 0.35718 0.36279 0.36613 0.37366 0.38653 0.39809 0.40224 0.40299 0.41450 0.42436 0.42749 0.43205 0.43627 0.44155 0.46158 0.47221 0.47287 0.48806 0.49003 0.51356 0.52791 0.54080 0.55974 0.57557 0.60066 0.61716 0.62297 0.65452 0.65866 0.68300 0.72723 0.73448 0.75209 0.76393 0.77660 0.82329 0.83182 0.85283 0.88377 0.90078 0.92500 0.94280 0.96009 0.97363 0.98086 1.00301 1.03504 1.06213 1.11396 1.13246 1.17139 1.18234 1.25832 1.29243 1.35430 1.37170 1.41066 1.44667 1.48872 1.69944 7.45650 22.27514 22.38478 22.42467 22.52908 22.56855 22.62431 22.69065 22.77092 31.41414 31.47141 31.49639 31.54709 41.55152 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Br O N N N N C C C C C C C C H H H H H H H H H -0.010902 -0.366653 -0.450100 -0.250945 -0.623923 -0.641903 0.471388 -0.440076 -0.331563 -0.153373 -0.165527 -0.236122 0.183728 0.285989 0.228569 0.313688 0.324707 0.246396 0.245147 0.313366 0.345331 0.406639 0.306137 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 Br O N N N N C C C C C C C C -0.010902 -0.366653 -0.125393 -0.250945 0.034774 0.070873 0.471388 -0.211506 -0.017875 0.093023 0.079620 -0.236122 0.183728 0.285989 0.00000 3.07348546e+00 5.82718186e-01 1.52331731e-03 2.90116389e+02 -7.37870877e-01 1.24319340e+02 3.94552691e-03 -2.01450698e-02 5.19553772e+01 -5.9406 -3.8724 -0.0007 -0.0002 0.0003 1.6407 32.9513 53.8202 75.1332 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 32.9455 53.8030 75.1311 89.6646 133.6560 182.5119 189.5734 195.2520 272.4071 286.5993 327.6115 353.5023 384.4417 411.6366 431.0322 475.8975 492.8202 510.7766 538.5174 621.3147 641.6385 661.6951 695.9814 704.7378 736.3291 765.7995 815.3099 825.3427 843.9794 850.8590 906.5803 941.0436 985.0600 987.2492 998.6559 1049.7778 1060.7965 1111.7544 1121.0866 1185.1524 1246.6247 1293.1164 1302.0679 1366.8776 1395.6260 1442.3099 1475.0010 1493.7127 1538.2494 1558.8334 1585.6053 1602.8591 1608.4461 1655.0665 3124.0324 3161.9942 3170.8236 3190.1946 3261.2404 3539.0189 3558.4247 3625.6083 3712.7556 7.5164 4.0035 6.8760 7.3842 6.3160 7.2996 5.5600 10.0866 1.1511 4.6159 5.0803 5.7914 6.8485 3.0246 4.4275 1.2112 3.0361 2.7694 1.1445 7.0683 6.2856 1.6232 3.6740 3.4292 3.8481 6.8002 1.4105 5.4089 1.2927 1.2328 7.2727 1.3555 1.3129 5.0545 2.4779 1.8060 2.3599 1.4970 1.7272 1.1081 1.7527 1.8605 2.2789 5.1603 4.8850 2.4665 2.2382 2.6537 2.6994 4.2266 4.7684 2.5259 2.1452 1.9888 1.0898 1.0906 1.0950 1.0953 1.0639 1.0758 1.0453 1.0891 1.1052 0.0048 0.0068 0.0229 0.0350 0.0665 0.1433 0.1177 0.2266 0.0503 0.2234 0.3213 0.4264 0.5964 0.3020 0.4846 0.1616 0.4344 0.4257 0.1956 1.6076 1.5247 0.4187 1.0485 1.0035 1.2293 2.3496 0.5524 2.1708 0.5425 0.5258 3.5218 0.7072 0.7506 2.9026 1.4560 1.1727 1.5646 1.0902 1.2790 0.9170 1.6048 1.8329 2.2764 5.6805 5.6059 3.0231 2.8690 3.4885 3.7633 6.0512 7.0633 3.8234 3.2699 3.2098 6.2667 6.4244 6.4866 6.5680 6.6671 7.9384 7.7983 8.4347 8.9760 3.2885 0.0096 1.3474 7.1131 0.0048 3.1660 6.7374 1.7389 18.6009 16.1289 1.2334 6.9506 12.8381 0.0143 8.1139 437.1224 2.8752 38.0912 0.0060 1.4821 4.4467 51.0178 8.5201 3.3885 19.9820 18.6014 47.5778 27.2703 5.4991 242.5960 14.3058 2.2153 4.3774 31.1925 34.5894 35.0165 18.6156 14.2023 2.3572 9.8879 155.6286 9.1699 185.9748 352.9356 71.3143 42.5804 59.0034 1684.8281 206.6010 247.3495 19.7237 112.5898 124.1334 679.2466 15.2522 4.8179 5.3476 12.1773 214.4214 25.2702 92.7280 63.5121 38.4591 35 8 7 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.00 0.00 0.13 0.00 0.00 -0.22 0.00 0.00 -0.22 0.00 0.00 -0.01 0.00 0.00 0.33 0.00 0.00 0.16 0.00 0.00 -0.21 0.00 0.00 -0.14 0.00 0.00 -0.24 0.00 0.00 -0.06 0.00 0.00 -0.16 0.00 0.00 -0.06 0.00 0.00 -0.15 0.00 0.00 0.15 0.00 0.00 -0.13 0.00 0.00 -0.31 0.00 0.00 -0.17 0.00 0.00 0.01 0.00 0.00 -0.17 0.00 0.00 0.43 0.00 0.00 0.32 0.00 0.00 0.02 0.00 0.00 0.31 0.00 0.00 0.00 0.00 0.00 0.12 0.00 0.00 -0.05 0.00 0.00 -0.11 0.00 0.00 -0.18 0.00 0.00 0.25 0.00 0.00 -0.01 0.00 0.00 0.17 0.00 0.00 -0.18 0.00 0.00 0.18 0.00 0.00 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.31 0.00 0.00 -0.30 0.00 0.00 -0.09 0.00 0.00 0.32 0.00 0.00 -0.32 0.00 0.00 -0.14 0.00 0.00 -0.35 0.00 0.00 0.30 0.00 0.00 0.34 -0.05 0.11 0.00 0.13 -0.15 0.00 -0.01 -0.20 0.00 -0.03 -0.03 0.00 -0.05 0.26 0.00 0.21 0.14 0.00 0.00 -0.19 0.00 0.04 -0.15 0.00 -0.06 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