Gaussian 09 GINC-KIMIK2072 CBGUSER 000267415 EM64L-G09RevD.01 2-Mar-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 299.9030999999999 0 1 AuxInfo=1/0/N:12,13,10,11,5,6,8,9,7,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1,13.1/rA:17BrBrO1O1C3C3CC3C3C3C3C3C3HHHH/rB:;;;;s5;s1s2;s3s5s7;s4s6s7;s5;s6;s10;s11s12;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12690.inp" -scrdir="/scratch/" chk=000267415.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000267415 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 79 79 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 78.9183361 78.9183361 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 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 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 3 4 5 5 5 6 6 7 7 10 10 11 11 12 12 13 7 7 8 9 6 8 10 9 11 8 9 12 14 13 15 13 16 17 1.927 1.9268 1.1945 1.1945 1.4162 1.4938 1.3848 1.4938 1.3848 1.556 1.556 1.41 1.0916 1.41 1.0916 1.394 1.0917 1.0917 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 8 5 5 9 1 1 1 2 2 8 3 3 5 4 4 6 5 5 12 6 6 13 10 10 13 11 11 12 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 8 10 10 9 11 11 2 8 9 8 9 9 5 7 7 6 7 7 12 14 14 13 15 15 13 16 16 12 17 17 111.0649 120.9959 127.9391 111.0648 120.996 127.9391 111.9197 109.6027 109.6048 109.6344 109.6325 106.2875 128.8477 125.361 105.7913 128.847 125.3616 105.7914 118.0942 120.9599 120.946 118.0941 120.9599 120.946 120.9099 119.1777 119.9124 120.9098 119.1775 119.9126 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 10 10 6 6 10 10 6 6 8 8 5 5 11 11 5 5 9 9 1 1 2 2 9 9 1 1 2 2 8 8 5 5 14 14 6 6 15 15 10 10 16 16 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 6 6 6 6 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 13 13 13 13 13 13 13 13 9 11 9 11 3 7 3 7 12 14 12 14 4 7 4 7 13 15 13 15 3 5 3 5 3 5 4 6 4 6 4 6 13 16 13 16 12 17 12 17 11 17 11 17 0.0329 -179.9772 -179.9735 0.0164 179.9251 -0.0723 -0.0678 179.9348 -0.0109 179.9912 179.9814 -0.0165 -179.9474 0.021 0.0636 -179.968 -0.0094 179.9941 179.9786 -0.0178 61.7167 -118.2858 -61.499 118.4985 -179.9159 0.0817 -61.7276 118.3025 61.4882 -118.4816 179.9064 -0.0635 -0.0007 -179.9988 179.9972 -0.0009 -0.0022 179.9994 179.9942 -0.0041 0.0074 -179.9943 -179.9945 0.0038 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 102 102 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3570 NPrTT= 18021 LenC2= 3447 LenP2D= 12516. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 140 RedAO= T EigKep= 5.54D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00359 0.00522 0.01460 0.01570 0.01749 0.02022 0.02069 0.02071 0.02118 0.02161 0.02176 0.03216 0.07467 0.10177 0.13371 0.13734 0.14947 0.15929 0.16000 0.16000 0.16884 0.17121 0.21607 0.22000 0.23021 0.24523 0.25000 0.25000 0.25393 0.26467 0.26988 0.31914 0.32157 0.34623 0.34626 0.34632 0.34660 0.38741 0.41384 0.42242 0.45418 0.46383 0.46905 0.73506 1.07649 RFO step: Lambda=-1.32349819D-07. 1 2 0.00064521 0.00000074 0.00000084 0.00000049 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 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 3.79012 3.78967 2.36166 2.36166 2.68467 2.81480 2.66497 2.81480 2.66497 2.95300 2.95300 2.67036 2.06774 2.67036 2.06774 2.69094 2.06950 2.06950 1.93843 2.11447 2.23028 1.93843 2.11447 2.23028 1.94304 1.91811 1.91812 1.91850 1.91849 1.84514 2.22289 2.20890 1.85139 2.22289 2.20890 1.85139 2.05683 2.10063 2.12573 2.05683 2.10063 2.12573 2.11188 2.09013 2.08117 2.11188 2.09013 2.08117 -0.00035 3.14140 3.14130 -0.00013 3.14067 -0.00021 -0.00099 3.14132 0.00009 -3.14158 -3.14143 0.00008 3.14100 0.00075 -0.00077 -3.14102 0.00007 3.14158 -3.14133 0.00018 1.07385 -2.06845 -1.07050 2.07039 -3.14024 0.00064 -1.07201 2.06825 1.07233 -2.07059 -3.14110 -0.00084 -0.00001 3.14155 -3.14152 0.00005 0.00001 3.14156 -3.14150 0.00005 -0.00004 -3.14159 3.14158 0.00003 0.00000 0.00002 -0.00013 -0.00013 0.00002 0.00003 -0.00002 0.00003 -0.00002 0.00003 0.00003 0.00003 0.00000 0.00003 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00002 0.00003 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00002 0.00000 -0.00003 0.00000 -0.00001 0.00003 -0.00002 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 0.00030 0.00028 0.00002 0.00002 -0.00014 -0.00002 0.00004 -0.00002 0.00004 0.00017 0.00017 0.00007 -0.00001 0.00007 -0.00001 -0.00002 0.00001 0.00001 0.00008 0.00000 -0.00008 0.00008 0.00000 -0.00008 0.00002 -0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00005 0.00002 -0.00008 0.00005 0.00002 -0.00008 0.00003 0.00006 -0.00009 0.00003 0.00006 -0.00009 -0.00003 -0.00007 0.00010 -0.00003 -0.00007 0.00010 0.00006 0.00004 0.00004 0.00002 0.00006 0.00007 0.00008 0.00009 -0.00002 0.00000 -0.00003 -0.00001 0.00024 -0.00016 0.00026 -0.00014 -0.00001 0.00000 -0.00004 -0.00002 -0.00012 -0.00013 -0.00015 -0.00015 -0.00016 -0.00016 -0.00024 0.00016 -0.00021 0.00018 -0.00020 0.00019 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00068 -0.00058 -0.00025 -0.00025 0.00032 0.00016 -0.00015 0.00016 -0.00015 -0.00020 -0.00019 -0.00006 0.00002 -0.00006 0.00002 -0.00005 -0.00001 -0.00001 -0.00015 -0.00003 0.00018 -0.00015 -0.00003 0.00018 0.00020 -0.00001 -0.00004 -0.00009 -0.00006 -0.00001 -0.00012 -0.00003 0.00015 -0.00012 -0.00003 0.00015 0.00000 -0.00011 0.00011 0.00000 -0.00011 0.00011 0.00003 0.00018 -0.00021 0.00003 0.00018 -0.00021 0.00120 0.00081 0.00082 0.00044 0.00223 -0.00072 0.00263 -0.00032 -0.00029 0.00001 -0.00073 -0.00043 0.00279 -0.00114 0.00321 -0.00072 -0.00029 0.00001 -0.00075 -0.00044 -0.00285 0.00007 -0.00303 -0.00011 -0.00291 0.00001 -0.00328 0.00061 -0.00310 0.00079 -0.00324 0.00065 0.00001 0.00013 -0.00029 -0.00017 0.00001 0.00014 -0.00029 -0.00017 0.00013 0.00000 0.00001 -0.00012 -0.00038 -0.00029 -0.00023 -0.00023 0.00018 0.00014 -0.00011 0.00014 -0.00011 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00007 0.00000 0.00000 -0.00007 -0.00003 0.00009 -0.00007 -0.00003 0.00009 0.00022 -0.00003 -0.00006 -0.00008 -0.00005 -0.00002 -0.00007 -0.00001 0.00008 -0.00007 -0.00001 0.00008 0.00003 -0.00005 0.00002 0.00003 -0.00005 0.00002 0.00000 0.00011 -0.00011 0.00000 0.00011 -0.00011 0.00126 0.00085 0.00087 0.00046 0.00229 -0.00065 0.00271 -0.00023 -0.00030 0.00001 -0.00076 -0.00045 0.00303 -0.00130 0.00348 -0.00086 -0.00030 0.00002 -0.00079 -0.00047 -0.00297 -0.00006 -0.00318 -0.00026 -0.00306 -0.00015 -0.00351 0.00077 -0.00331 0.00098 -0.00344 0.00085 0.00001 0.00014 -0.00030 -0.00018 0.00001 0.00015 -0.00031 -0.00018 0.00013 0.00000 0.00000 -0.00013 3.78975 3.78938 2.36144 2.36144 2.68485 2.81494 2.66486 2.81494 2.66486 2.95298 2.95298 2.67037 2.06775 2.67037 2.06775 2.69088 2.06950 2.06950 1.93836 2.11445 2.23037 1.93836 2.11445 2.23038 1.94325 1.91808 1.91806 1.91843 1.91844 1.84512 2.22283 2.20889 1.85147 2.22283 2.20889 1.85147 2.05686 2.10058 2.12575 2.05686 2.10058 2.12575 2.11188 2.09024 2.08106 2.11188 2.09024 2.08106 0.00091 -3.14093 -3.14102 0.00033 -3.14022 -0.00086 0.00173 3.14109 -0.00021 -3.14157 3.14100 -0.00037 -3.13915 -0.00055 0.00271 3.14131 -0.00023 -3.14159 3.14107 -0.00029 1.07087 -2.06851 -1.07367 2.07013 3.13988 0.00049 -1.07552 2.06903 1.06902 -2.06961 3.13865 0.00001 0.00000 -3.14149 3.14136 -0.00013 0.00002 -3.14148 3.14138 -0.00012 0.00009 -3.14159 3.14159 -0.00010 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000127 0.000023 0.002704 0.000645 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.222353e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 3 4 5 5 5 6 6 7 7 10 10 11 11 12 12 13 7 7 8 9 6 8 10 9 11 8 9 12 14 13 15 13 16 17 2.0056 2.0054 1.2497 1.2497 1.4207 1.4895 1.4102 1.4895 1.4102 1.5627 1.5627 1.4131 1.0942 1.4131 1.0942 1.424 1.0951 1.0951 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 6 6 8 5 5 9 1 1 1 2 2 8 3 3 5 4 4 6 5 5 12 6 6 13 10 10 13 11 11 12 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 8 10 10 9 11 11 2 8 9 8 9 9 5 7 7 6 7 7 12 14 14 13 15 15 13 16 16 12 17 17 111.0638 121.1505 127.7857 111.0639 121.1504 127.7857 111.3277 109.8996 109.9 109.9221 109.9217 105.7185 127.3623 126.5608 106.0769 127.3624 126.5607 106.0769 117.8475 120.3571 121.7954 117.8475 120.3571 121.7954 121.002 119.7558 119.2422 121.0021 119.7558 119.2421 -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 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 8 8 10 10 6 6 10 10 6 6 8 8 5 5 11 11 5 5 9 9 1 1 2 2 9 9 1 1 2 2 8 8 5 5 14 14 6 6 15 15 10 10 16 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 6 6 6 6 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 13 13 13 13 13 13 13 9 11 9 11 3 7 3 7 12 14 12 14 4 7 4 7 13 15 13 15 3 5 3 5 3 5 4 6 4 6 4 6 13 16 13 16 12 17 12 17 11 17 11 -0.0201 -180.0108 -180.0166 -0.0073 -180.0527 -0.0118 -0.0565 179.9844 0.0054 -179.9995 180.0095 0.0045 -180.0341 0.043 -0.0441 180.033 0.0043 -180.0007 180.0152 0.0102 61.5268 -118.5136 -61.3349 118.6246 180.0773 0.0368 -61.4215 118.5022 61.4402 -118.636 180.0283 -0.048 -0.0008 -180.0023 180.0042 0.0027 0.0003 -180.0021 180.0054 0.003 -0.0021 -179.9996 179.9994 -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 0 299.9030999999999 AuxInfo=1/0/N:12,13,10,11,5,6,8,9,7,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1,13.1/rA:17BrBrO1O1C3C3CC3C3C3C3C3C3HHHH/rB:;;;;s5;s1s2;s3s5s7;s4s6s7;s5;s6;s10;s11s12;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;; 0.000000 3.193433 0.000000 3.307913 3.306731 0.000000 3.308056 3.306599 4.764822 0.000000 3.826379 3.828895 2.428266 3.555908 0.000000 3.826584 3.828690 3.555908 2.428263 1.416216 0.000000 1.926995 1.926803 2.449300 2.449300 2.432579 2.432577 0.000000 2.854166 2.854550 1.194475 3.645715 1.493765 2.399527 1.555981 0.000000 2.854199 2.854511 3.645711 1.194475 2.399528 1.493769 1.555975 2.490010 0.000000 5.064269 5.067777 3.098661 4.811009 1.384829 2.437905 3.790831 2.587034 3.710887 0.000000 5.064687 5.067358 4.811010 3.098652 2.437906 1.384828 3.790829 3.710885 2.587037 2.842528 0.000000 6.056602 6.060513 4.484331 5.172150 2.396824 2.778293 4.775171 3.830150 4.259230 1.409966 2.439339 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0.22542 0.02310 0.02384 0.01937 1.13247 0.85914 0.98056 0.83694 1.32158 1.12450 0.95482 0.37025 0.19063 0.31063 1.13247 0.85914 0.98056 0.83694 1.32160 1.12449 0.95482 0.37026 0.19062 0.31063 1.17433 0.81375 0.75742 0.45036 0.92066 0.92802 0.77562 -0.04613 -0.24182 0.22072 1.17433 0.81375 0.75742 0.45036 0.92067 0.92802 0.77562 -0.04613 -0.24181 0.22072 1.17459 0.81369 0.70008 1.03842 0.81597 0.93830 0.75320 0.21351 0.24321 0.21127 1.17453 0.81369 0.79091 0.25869 0.91978 0.88418 0.70112 0.09604 0.05486 0.15895 1.17453 0.81369 0.79091 0.25868 0.91978 0.88418 0.70112 0.09604 0.05485 0.15895 1.17437 0.81399 0.75679 0.55159 0.91991 0.96925 0.73382 0.04084 0.19373 0.20435 1.17437 0.81399 0.75679 0.55159 0.91991 0.96925 0.73382 0.04084 0.19373 0.20435 1.17442 0.81411 0.76110 0.52023 0.94596 0.92954 0.73319 0.11127 -0.01155 0.22737 1.17442 0.81411 0.76110 0.52023 0.94596 0.92954 0.73319 0.11128 -0.01156 0.22737 0.51174 0.20664 0.51174 0.20663 0.51528 0.23576 0.51528 0.23576 5.7784 0.0002 -0.0033 5.7784 -83.5216 -99.6944 -91.3191 0.0005 -0.0005 -0.0051 7.9901 -8.1827 0.1926 0.0005 -0.0005 -0.0051 200.9717 0.0116 0.0641 87.2491 0.0016 0.0390 32.7575 0.0020 -0.0123 -0.0028 -2446.1786 -888.7980 -531.5864 -0.0260 -0.2540 -0.0293 0.0124 0.0658 0.0450 -570.2644 -506.7757 -233.4036 -0.0183 0.0350 -0.0092 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 299.9030999999999 AuxInfo=1/0/N:12,13,10,11,5,6,8,9,7,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1,13.1/rA:17BrBrO1O1C3C3CC3C3C3C3C3C3HHHH/rB:;;;;s5;s1s2;s3s5s7;s4s6s7;s5;s6;s10;s11s12;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;; 0.000000 3.312099 0.000000 3.420217 3.418963 0.000000 3.419332 3.419843 4.890392 0.000000 3.904636 3.905935 2.457617 3.603816 0.000000 3.904521 3.906048 3.603816 2.457618 1.420664 0.000000 2.005647 2.005407 2.516021 2.516019 2.439214 2.439214 0.000000 2.932248 2.932435 1.249739 3.707503 1.489529 2.399601 1.562659 0.000000 2.932256 2.932427 3.707504 1.249739 2.399601 1.489529 1.562659 2.491362 0.000000 5.160528 5.162173 3.114366 4.876677 1.410243 2.465730 3.821980 2.604149 3.735758 0.000000 5.160303 5.162397 4.876676 3.114368 2.465729 1.410243 3.821980 3.735757 2.604150 2.879665 0.000000 6.151747 6.153898 4.505564 5.221492 2.418134 2.805420 4.804675 3.845348 4.281865 1.413092 2.469298 0.000000 6.151648 6.153996 5.221490 4.505567 2.805419 2.418135 4.804675 4.281864 3.845348 2.469298 1.413093 1.423986 0.000000 5.553210 5.554602 2.933820 5.778503 2.178479 3.456225 4.341445 2.885310 4.577213 1.094199 3.973788 2.196236 3.469871 0.000000 5.552880 5.554933 5.778503 2.933824 3.456224 2.178479 4.341446 4.577212 2.885312 3.973788 1.094199 3.469871 2.196236 5.067853 0.000000 7.144591 7.146845 5.252920 6.307893 3.416119 3.900374 5.841837 4.763705 5.376447 2.175369 3.451656 1.095132 2.179597 2.533216 4.365326 0.000000 7.144449 7.146987 6.307890 5.252922 3.900373 3.416119 5.841837 5.376446 4.763706 3.451655 2.175369 2.179596 1.095132 4.365326 2.533216 2.493934 0.000000 0.6725098 0.3249213 0.3026872 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= 138 138 138 138 138 MxSgAt= 17 MxSgA2= 17. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F 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= 3570 NPrTT= 18021 LenC2= 3445 LenP2D= 12462. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 140 RedAO= T EigKep= 5.77D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 138 138 138 138 138 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 1 1 -521.698144191385 -521.572494139373 0.125650052012 -521.853105330265 -0.280611190891 -521.891950693174 -0.038845362910 -521.902713675602 -0.010762982428 -521.903511664010 -0.000797988408 -521.903580402955 -0.000068738945 -521.903587088569 -0.000006685613 -521.903588309560 -0.000001220991 -521.903588385159 -0.000000075599 -521.903588388479 -0.000000003320 -521.903588388675 -0.000000000196 -521.903588388683 -0.000000000009 -521.903588388684 -0.000000000001 -521.903588389 14 5.025601933427e+02 -2.562136044577e+03 8.602436883715e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193989. IVT= 79064 IEndB= 79064 NGot= 402653184 MDV= 353860736 LenX= 353860736 LenY= 353840695 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 2.27338257e+00 7.75631859e-05 -1.30427413e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 35 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 -0.015529153 0.000002984 -0.024379343 -0.015599766 -0.000003916 0.024323636 -0.022288461 0.083890204 0.000087140 -0.022283456 -0.083891026 0.000047530 -0.014272722 -0.005357453 0.000008226 -0.014275137 0.005356988 -0.000027745 0.018123913 0.000001707 0.000039440 0.025570130 -0.075427342 -0.000104124 0.025568278 0.075426806 0.000004517 0.011470477 0.012579493 0.000004753 0.011472844 -0.012578073 -0.000003550 0.004292897 0.017929377 -0.000009069 0.004292154 -0.017930063 0.000009584 -0.000643852 0.001992210 0.000003652 -0.000643680 -0.001992278 -0.000001577 0.002372673 0.000700355 -0.000001741 0.002372862 -0.000699974 -0.000001328 0.083891026 0.024852112 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -521.918102022608 -521.918168857751 -0.000066835143 -521.918169191440 -0.000000333690 -521.918169193329 -0.000000001889 -521.918169456499 -0.000000263171 -521.918169468461 -0.000000011961 -521.918169468980 -0.000000000519 -521.918169469041 -0.000000000061 -521.918169469052 -0.000000000011 -521.918169469055 -0.000000000003 -521.918169469 10 5.017824236556e+02 -2.541033451996e+03 8.502007643322e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193989. IVT= 79064 IEndB= 79064 NGot= 402653184 MDV= 353860736 LenX= 353860736 LenY= 353840695 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= 9870 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 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 -18.797380 -18.797378 -10.034024 -10.034017 -10.033669 -9.965960 -9.965682 -9.960113 -9.959843 -9.958429 -9.958411 -0.996417 -0.992256 -0.846951 -0.810017 -0.758935 -0.746496 -0.731662 -0.673951 -0.629352 -0.589378 -0.547840 -0.538147 -0.472755 -0.461651 -0.456285 -0.446289 -0.431540 -0.408829 -0.396311 -0.395568 -0.382791 -0.379673 -0.368546 -0.352956 -0.342562 -0.287846 -0.279398 -0.278237 -0.271937 -0.264355 -0.258691 -0.253533 -0.231241 -0.145780 -0.142768 -0.098875 -0.073840 -0.042297 0.010199 0.031931 0.039697 0.054234 0.070313 0.072750 0.074095 0.078573 0.083598 0.089491 0.103542 0.103987 0.116458 0.120679 0.170573 0.177621 0.194361 0.197350 0.236510 0.247582 0.253853 0.261725 0.281214 0.287680 0.294509 0.295386 0.312941 0.325173 0.337784 0.342381 0.344656 0.348182 0.351284 0.363518 0.381425 0.397620 0.401588 0.407954 0.409674 0.410360 0.413658 0.443851 0.456004 0.473261 0.477504 0.485311 0.497443 0.497501 0.515703 0.521324 0.539506 0.575473 0.580918 0.582900 0.644801 0.656499 0.667926 0.701290 0.761570 0.764716 0.796971 0.801346 0.819602 0.862121 0.888952 0.914746 0.952452 0.977333 1.020461 1.066933 1.079250 1.091091 1.138789 1.179649 1.246559 1.416564 1.618648 1.721662 6.841386 6.867676 22.228979 22.441017 22.498188 22.524218 22.530957 22.606740 22.641994 22.646938 22.738649 41.496566 41.537392 29.116108 29.116601 15.954047 15.955993 15.958905 15.952054 15.951195 15.956181 15.955785 15.953459 15.955740 2.612183 2.692448 1.518835 1.108036 1.262963 0.552639 1.669086 1.432732 1.797012 1.515857 1.671663 1.216520 1.433466 1.372107 1.546865 1.035292 1.242933 2.150806 1.292530 2.332410 1.652304 0.959054 1.510101 1.492921 1.519437 0.930953 1.449787 1.201002 1.000695 0.842094 0.752533 2.091162 2.206715 1.889776 1.566224 1.477559 1.477944 1.720326 1.590137 0.407095 0.341020 0.308919 0.887290 0.496353 0.487283 1.647740 0.782672 1.504779 1.422070 1.290576 1.980554 1.359583 1.437605 1.685199 1.281734 1.683526 1.553257 1.246501 1.877773 1.623521 1.290252 1.320823 2.644022 1.321088 1.976820 1.759655 1.515161 1.649339 1.419612 1.776533 1.516472 1.893309 1.294250 1.523064 1.262187 2.038593 2.043630 1.874999 1.460039 2.115826 1.425361 1.912354 1.278164 1.048746 3.100451 1.636563 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0.00086 0.00444 -0.05838 -0.04955 -0.08610 0.06921 0.05250 0.05289 0.05943 -0.06951 -0.02931 0.00582 0.01334 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 1.21943 0.77278 1.20756 1.38946 1.02913 0.39619 0.53126 0.24693 0.02230 0.02373 0.01776 1.21942 0.77279 1.20678 1.38950 1.02993 0.39556 0.53122 0.24744 0.02228 0.02374 0.01777 1.13257 0.85906 0.98447 0.86326 1.32486 1.08284 0.94711 0.39439 0.21069 0.32421 1.13257 0.85906 0.98447 0.86326 1.32487 1.08283 0.94711 0.39440 0.21068 0.32421 1.17436 0.81378 0.75739 0.46534 0.91466 0.92365 0.77072 -0.05201 -0.23561 0.22325 1.17436 0.81378 0.75739 0.46534 0.91466 0.92364 0.77072 -0.05201 -0.23561 0.22325 1.17476 0.81369 0.70586 1.03366 0.79161 0.91869 0.72166 0.18514 0.20732 0.24486 1.17461 0.81373 0.79019 0.30144 0.90883 0.86850 0.69073 0.09070 0.04347 0.16848 1.17461 0.81373 0.79019 0.30144 0.90883 0.86850 0.69073 0.09070 0.04347 0.16848 1.17440 0.81401 0.75757 0.55849 0.91010 0.96620 0.72947 0.04341 0.18673 0.20520 1.17440 0.81401 0.75757 0.55849 0.91010 0.96620 0.72947 0.04340 0.18673 0.20520 1.17445 0.81413 0.76159 0.53280 0.94421 0.91886 0.72656 0.10709 -0.00929 0.23045 1.17445 0.81413 0.76159 0.53280 0.94421 0.91886 0.72656 0.10710 -0.00930 0.23045 0.50953 0.20699 0.50953 0.20699 0.51328 0.23900 0.51328 0.23900 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Br Br O O C C C C C C C C C H H H H 0.143459 0.143561 -0.123459 -0.123459 0.244485 0.244485 -0.797250 0.149317 0.149317 -0.345568 -0.345568 -0.200862 -0.200862 0.283485 0.283484 0.247718 0.247717 0.00000 2.41023850e+00 7.65717552e-05 -1.53414588e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.1262 0.0002 -0.0004 6.1262 -83.0496 -100.8933 -91.6261 0.0005 -0.0026 -0.0022 8.8068 -9.0370 0.2302 0.0005 -0.0026 -0.0022 209.7699 0.0119 0.0417 90.9925 0.0018 0.0341 33.3062 0.0020 0.0045 -0.0044 -2508.0587 -925.1269 -563.8007 -0.0264 -0.2013 -0.0302 -0.0770 0.0166 -0.0452 -588.5404 -520.8082 -245.1647 -0.0083 0.0032 -0.0093 0 -521.9181695 3.41E-9 5.394E-5 6.5476099,-6.7187897,0.1711798,0.0003846,-0.0019408,-0.0016398 C01 [X(C9H4Br2O2)] 2.4102385 0.0000766 -0.0001534 @ 0.000013949 0.000000733 -0.000013787 0.000005323 -0.000000628 0.000026888 0.000044316 -0.000119376 -0.000031772 0.000044408 0.000119045 0.000061326 0.000040443 0.000028582 -0.000024812 0.000040637 -0.000028723 0.000054432 -0.000056035 0.000000241 0.000011281 -0.000054505 0.000158034 0.000081475 -0.000054391 -0.000157863 -0.000163480 -0.000053303 -0.000015012 -0.000010726 -0.000053285 0.000015022 0.000009654 0.000029506 -0.000020535 0.000002295 0.000029470 0.000020505 -0.000003202 0.000003245 0.000002378 0.000000000 0.000003253 -0.000002385 0.000000447 0.000008489 -0.000004275 0.000001509 0.000008480 0.000004257 -0.000001527 299.9030999999999 AuxInfo=1/0/N:12,13,10,11,5,6,8,9,7,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1,13.1/rA:17BrBrO1O1C3C3CC3C3C3C3C3C3HHHH/rB:;;;;s5;s1s2;s3s5s7;s4s6s7;s5;s6;s10;s11s12;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000267415 EM64L-G09RevD.01 2-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C9H4Br2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 299.9030999999999 0 1 AuxInfo=1/0/N:12,13,10,11,5,6,8,9,7,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1,13.1/rA:17BrBrO1O1C3C3CC3C3C3C3C3C3HHHH/rB:;;;;s5;s1s2;s3s5s7;s4s6s7;s5;s6;s10;s11s12;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10613.inp" -scrdir="/scratch/" chk=000267415-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 000267415 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 79 79 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 78.9183361 78.9183361 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 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 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| 0.000164 0.000054 0.002579 0.000765 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.702049e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 667.1320836435 140 318 140 44 44 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 299.9030999999999 AuxInfo=1/0/N:12,13,10,11,5,6,8,9,7,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1,13.1/rA:17BrBrO1O1C3C3CC3C3C3C3C3C3HHHH/rB:;;;;s5;s1s2;s3s5s7;s4s6s7;s5;s6;s10;s11s12;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;; 0.000000 3.312098 0.000000 3.420217 3.418962 0.000000 3.419332 3.419843 4.890392 0.000000 3.904636 3.905934 2.457617 3.603816 0.000000 3.904521 3.906048 3.603815 2.457618 1.420664 0.000000 2.005647 2.005406 2.516021 2.516019 2.439214 2.439214 0.000000 2.932248 2.932435 1.249739 3.707503 1.489528 2.399601 1.562660 0.000000 2.932256 2.932427 3.707504 1.249738 2.399601 1.489529 1.562659 2.491362 0.000000 5.160528 5.162173 3.114366 4.876677 1.410244 2.465730 3.821981 2.604150 3.735758 0.000000 5.160303 5.162398 4.876676 3.114368 2.465729 1.410243 3.821980 3.735757 2.604150 2.879665 0.000000 6.151747 6.153898 4.505564 5.221492 2.418135 2.805420 4.804675 3.845347 4.281865 1.413092 2.469298 0.000000 6.151648 6.153996 5.221490 4.505566 2.805419 2.418135 4.804675 4.281864 3.845348 2.469298 1.413092 1.423986 0.000000 5.553210 5.554602 2.933820 5.778503 2.178479 3.456224 4.341445 2.885310 4.577212 1.094198 3.973787 2.196236 3.469870 0.000000 5.552881 5.554934 5.778504 2.933824 3.456225 2.178480 4.341446 4.577213 2.885312 3.973788 1.094199 3.469871 2.196236 5.067853 0.000000 7.144592 7.146845 5.252920 6.307893 3.416120 3.900374 5.841838 4.763705 5.376448 2.175369 3.451656 1.095133 2.179597 2.533217 4.365327 0.000000 7.144449 7.146987 6.307891 5.252923 3.900373 3.416120 5.841837 5.376447 4.763706 3.451655 2.175370 2.179597 1.095133 4.365326 2.533216 2.493934 0.000000 C9H4Br2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 299.9030999999999 AuxInfo=1/0/N:12,13,10,11,5,6,8,9,7,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1,13.1/rA:17BrBrO1O1C3C3CC3C3C3C3C3C3HHHH/rB:;;;;s5;s1s2;s3s5s7;s4s6s7;s5;s6;s10;s11s12;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;; 0.6725099 0.3249212 0.3026872 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= 3570 NPrTT= 18021 LenC2= 3445 LenP2D= 12462. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 140 RedAO= T EigKep= 5.77D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 138 138 138 138 138 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 1 1 -521.708293249414 -521.058618638079 0.649674611335 -521.587444669180 -0.528826031101 -521.905725703351 -0.318281034171 -521.909964347348 -0.004238643997 -521.917365032930 -0.007400685581 -521.918024176325 -0.000659143395 -521.918141836107 -0.000117659783 -521.918167700071 -0.000025863964 -521.918169119854 -0.000001419783 -521.918169430121 -0.000000310267 -521.918169445720 -0.000000015599 -521.918169446165 -0.000000000445 -521.918169446588 -0.000000000423 -521.918169446583 0.000000000005 -521.918169447 15 5.017824224889e+02 -2.541033426062e+03 8.502007504829e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=50194213. IVT= 79288 IEndB= 79288 NGot= 939524096 MDV= 890731424 LenX= 890731424 LenY= 890711383 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523782 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=50120340. 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 7.82D-15 1.85D-09 XBig12= 4.55D+02 1.46D+01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 7.82D-15 1.85D-09 XBig12= 1.46D+02 2.49D+00. 51 vectors produced by pass 2 Test12= 7.82D-15 1.85D-09 XBig12= 6.22D-01 1.69D-01. 51 vectors produced by pass 3 Test12= 7.82D-15 1.85D-09 XBig12= 8.44D-04 7.13D-03. 49 vectors produced by pass 4 Test12= 7.82D-15 1.85D-09 XBig12= 3.65D-07 1.32D-04. 17 vectors produced by pass 5 Test12= 7.82D-15 1.85D-09 XBig12= 7.07D-11 1.40D-06. 3 vectors produced by pass 6 Test12= 7.82D-15 1.85D-09 XBig12= 1.44D-14 2.01D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 273 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 136.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 184.505 -0.017 99.927 0.000 0.074 126.197 343.452 -0.057 186.747 0.000 0.343 311.239 (Enter /mnt/data/applications/G09/g09/l716.exe) PT691S Fri Mar 2 15:32:39 2018 -18.79738 -18.79738 -10.03402 -10.03402 -10.03367 -9.96596 -9.96568 -9.96011 -9.95984 -9.95843 -9.95841 -0.99642 -0.99226 -0.84695 -0.81002 -0.75893 -0.74650 -0.73166 -0.67395 -0.62935 -0.58938 -0.54784 -0.53815 -0.47275 -0.46165 -0.45628 -0.44629 -0.43154 -0.40883 -0.39631 -0.39557 -0.38279 -0.37967 -0.36855 -0.35296 -0.34256 -0.28785 -0.27940 -0.27824 -0.27194 -0.26435 -0.25869 -0.25353 -0.23124 -0.14578 -0.14277 -0.09887 -0.07384 -0.04230 0.01020 0.03193 0.03970 0.05423 0.07031 0.07275 0.07409 0.07857 0.08360 0.08949 0.10354 0.10399 0.11646 0.12068 0.17057 0.17762 0.19436 0.19735 0.23651 0.24758 0.25385 0.26173 0.28121 0.28768 0.29451 0.29539 0.31294 0.32517 0.33778 0.34238 0.34466 0.34818 0.35128 0.36352 0.38142 0.39762 0.40159 0.40795 0.40967 0.41036 0.41366 0.44385 0.45600 0.47326 0.47750 0.48531 0.49744 0.49750 0.51570 0.52132 0.53951 0.57547 0.58092 0.58290 0.64480 0.65650 0.66793 0.70129 0.76157 0.76472 0.79697 0.80135 0.81960 0.86212 0.88895 0.91475 0.95245 0.97733 1.02046 1.06693 1.07925 1.09109 1.13879 1.17965 1.24656 1.41656 1.61865 1.72166 6.84139 6.86768 22.22898 22.44102 22.49819 22.52422 22.53096 22.60674 22.64199 22.64694 22.73865 41.49657 41.53739 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Br Br O O C C C C C C C C C H H H H 0.143458 0.143562 -0.123459 -0.123459 0.244485 0.244485 -0.797250 0.149318 0.149317 -0.345568 -0.345568 -0.200862 -0.200862 0.283485 0.283484 0.247717 0.247717 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Br Br O O C C C C C C C C C 0.143458 0.143562 -0.123459 -0.123459 0.244485 0.244485 -0.797250 0.149318 0.149317 -0.062083 -0.062084 0.046855 0.046855 0.00000 -2.41023829e+00 -8.21242720e-08 1.26309129e-06 1.84505241e+02 -1.71842335e-02 9.99266278e+01 2.44339430e-05 7.41133593e-02 1.26197085e+02 -4.7118 -0.0005 -0.0004 -0.0002 7.1195 10.2341 19.0064 98.7517 125.8625 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.9695 98.7498 125.8614 129.7312 144.1191 163.4319 188.1105 234.5212 239.2230 334.3722 406.9383 439.8949 516.8526 519.3750 537.2545 620.6160 653.9623 680.1882 741.7607 762.3339 793.4937 815.2966 835.5115 912.2151 961.5825 988.2139 1006.3964 1015.5121 1051.1885 1082.8908 1173.5898 1183.0835 1237.0081 1282.2361 1409.6286 1452.7575 1455.0988 1593.6363 1596.7378 1639.3825 1664.8076 3143.3421 3156.8751 3168.5830 3177.2256 12.1629 6.3508 8.7227 25.2586 13.9978 10.9255 6.8740 29.4215 7.6100 10.6606 3.2992 4.4688 7.6437 11.7592 8.8035 8.9287 5.0309 8.1381 2.0329 7.1248 4.6020 2.3452 7.9591 1.4406 10.2936 1.4092 2.8338 1.3696 3.8031 2.5101 1.1172 1.9913 4.0698 1.5983 8.0031 2.5042 2.5460 7.0295 7.6138 11.8011 13.0055 1.0869 1.0906 1.0958 1.1005 0.0026 0.0365 0.0814 0.2505 0.1713 0.1719 0.1433 0.9534 0.2566 0.7023 0.3219 0.5095 1.2031 1.8689 1.4971 2.0262 1.2677 2.2184 0.6590 2.4396 1.7072 0.9184 3.2736 0.7063 5.6078 0.8108 1.6910 0.8322 2.4760 1.7342 0.9066 1.6422 3.6692 1.5483 9.3695 3.1139 3.1761 10.5186 11.4371 18.6867 21.2376 6.3276 6.4034 6.4823 6.5455 2.1379 0.0000 0.0000 0.0133 2.2124 0.3024 0.5648 0.0234 0.1795 7.1401 0.0085 0.0000 0.4067 2.0680 136.0785 58.7106 0.0001 0.1801 1.7653 37.5335 0.0000 108.9202 0.1618 0.0000 7.1868 5.0702 2.7239 0.0000 12.8395 0.2545 23.2552 2.5863 221.2787 2.3185 7.9600 2.5884 0.3411 104.4355 0.2789 227.4905 39.3833 1.7764 3.1920 2.0205 19.4480 35 35 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 -0.18 0.01 0.00 0.18 0.01 0.00 0.00 -0.30 0.00 0.00 -0.30 0.00 0.00 0.02 0.00 0.00 0.02 0.00 0.00 -0.14 0.00 0.00 -0.16 0.00 0.00 -0.16 0.00 0.00 0.17 0.00 0.00 0.17 0.00 0.00 0.32 0.00 0.00 0.32 0.00 0.00 0.16 0.00 0.00 0.16 0.00 0.00 0.44 0.00 0.00 0.44 0.00 0.00 0.00 0.11 0.00 0.00 -0.11 0.00 -0.12 0.00 0.00 0.12 0.00 0.00 -0.11 0.00 0.00 0.11 0.00 0.00 0.00 0.00 0.00 -0.08 0.00 0.00 0.08 0.00 0.00 -0.29 0.00 0.00 0.29 0.00 0.00 -0.17 0.00 0.00 0.17 0.00 0.00 -0.50 0.00 0.00 0.50 0.00 0.00 -0.30 0.00 0.00 0.30 0.00 0.00 0.00 0.07 0.00 0.00 -0.07 0.00 -0.40 0.00 0.00 0.40 0.00 0.00 0.08 0.00 0.00 -0.08 0.00 0.00 0.00 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