Gaussian 09 GINC-KIMIK2108 CBGUSER 000154418 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 347.7636999999999 0 1 AuxInfo=1/0/N:7,9,10,8,11,1,2,3,5,6,4/E:(7,8)/CRV:1.3,2.3,5.3,10.1/rA:14BrBrBrOOO1C3CC3CC3HHH/rB:;;;;;;s4s5s7;s1s7;s2s3s7;s4s6s9;s8;s10;s5;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31368.inp" -scrdir="/scratch/" chk=000154418.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000154418 1 2 3 4 5 6 7 8 9 10 11 12 13 14 79 79 79 16 16 16 12 12 12 12 12 1 1 1 78.9183361 78.9183361 78.9183361 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 2 3 4 4 5 5 6 7 7 7 8 9 10 9 10 10 8 11 8 14 11 8 9 10 12 11 13 1.8323 1.9402 1.9404 1.4305 1.3647 1.4185 0.9722 1.219 1.4841 1.332 1.4898 1.0955 1.4698 1.0929 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 8 9 4 4 4 5 5 7 1 1 7 2 2 2 3 3 7 4 4 6 4 5 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 14 9 10 10 5 7 12 7 12 12 7 11 11 3 7 13 7 13 13 6 9 9 109.6529 107.1443 110.6812 120.5379 128.7754 111.6149 103.9755 109.3395 110.2457 109.9853 111.5615 130.483 122.5471 106.9698 112.2838 109.5084 106.7436 108.8221 106.8789 112.6228 125.2227 108.7183 126.0588 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 8 8 14 14 14 9 9 9 10 10 10 8 8 10 10 8 8 8 9 9 9 1 1 7 7 4 4 4 4 4 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 8 8 8 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 5 7 12 6 9 4 7 12 4 5 12 4 5 12 1 11 1 11 2 3 13 2 3 13 4 6 4 6 118.433 -0.3953 -119.6507 -179.6312 0.5041 87.886 -157.0883 -33.6571 0.1339 -119.6277 117.8627 -179.0815 61.1568 -61.3527 -179.7224 0.1571 -0.5892 179.2903 117.5973 -119.3248 -1.0065 -61.4611 61.6167 179.935 179.4798 -0.3834 -0.4115 179.7253 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 75 100 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 14 14 14 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= 2415 NPrTT= 11671 LenC2= 2374 LenP2D= 8697. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 119 RedAO= T EigKep= 1.24D-03 NBF= 119 NBsUse= 119 1.00D-06 EigRej= -1.00D+00 NBFU= 119 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00428 0.01021 0.01285 0.01424 0.01753 0.02261 0.04760 0.06332 0.07484 0.07984 0.09390 0.09745 0.13994 0.16027 0.16190 0.16740 0.17514 0.21179 0.22497 0.22638 0.23291 0.24632 0.25036 0.25051 0.26537 0.30030 0.33773 0.34256 0.34555 0.36019 0.37544 0.43459 0.47150 0.53411 0.60170 0.97398 RFO step: Lambda=-7.24683189D-07. 1 2 3 0.00222635 0.00000340 0.00000000 0.00000336 0.00000167 0.00000167 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 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 3.59067 3.84588 3.79928 2.82224 2.70419 2.70055 1.87323 2.33140 2.88616 2.57778 2.80615 2.09616 2.84363 2.07299 1.90029 1.92845 1.88961 2.06510 2.32847 1.95540 1.83847 1.83397 1.89945 1.96065 1.97232 2.25601 2.09246 1.93472 1.94024 1.93199 1.82966 1.97865 1.82574 1.94945 2.14903 1.86107 2.27300 2.08024 0.01781 -2.06920 3.12981 0.00094 1.14813 -3.10922 -0.91165 -0.03168 -2.13136 1.96103 3.10859 1.00891 -1.18188 -3.10952 0.03343 0.03367 -3.10656 1.88156 -2.20753 -0.15018 -1.26175 0.93234 2.98968 3.12056 -0.00708 -0.02225 3.13330 0.00008 0.00016 0.00002 -0.00019 -0.00002 0.00020 0.00010 0.00005 0.00016 0.00008 -0.00007 0.00000 0.00018 0.00000 0.00008 -0.00003 -0.00008 -0.00010 0.00018 0.00002 0.00005 -0.00002 -0.00010 0.00001 0.00005 0.00010 -0.00009 -0.00001 -0.00006 -0.00007 -0.00003 0.00022 -0.00008 -0.00001 0.00001 -0.00004 0.00003 -0.00004 0.00004 -0.00004 -0.00001 -0.00004 -0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00001 -0.00002 -0.00001 0.00001 0.00003 0.00000 0.00002 -0.00001 -0.00006 -0.00002 0.00002 -0.00005 -0.00001 0.00003 0.00000 -0.00004 0.00002 -0.00001 -0.00016 -0.00008 -0.00052 -0.00031 -0.00015 0.00002 -0.00006 0.00001 -0.00020 0.00002 0.00027 0.00003 -0.00011 0.00002 0.00000 -0.00003 0.00006 -0.00004 -0.00002 -0.00005 0.00002 0.00029 0.00017 -0.00015 -0.00028 0.00016 0.00002 -0.00017 0.00023 -0.00034 0.00005 0.00012 0.00022 -0.00026 0.00001 0.00008 -0.00007 0.00042 0.00022 0.00039 -0.00001 -0.00013 -0.00133 -0.00122 -0.00156 -0.00023 -0.00028 -0.00001 -0.00001 -0.00006 0.00021 0.00040 0.00015 0.00013 -0.00011 -0.00122 -0.00109 -0.00090 -0.00093 -0.00080 -0.00061 -0.00023 -0.00037 -0.00002 -0.00015 0.00028 0.00101 -0.00031 -0.00060 -0.00002 0.00046 0.00018 0.00004 0.00040 0.00009 -0.00023 0.00001 0.00046 0.00001 0.00018 -0.00032 -0.00026 -0.00042 0.00068 0.00008 0.00018 0.00008 -0.00061 -0.00009 0.00041 0.00034 -0.00037 0.00003 -0.00009 -0.00063 -0.00045 0.00114 -0.00002 -0.00004 0.00003 -0.00015 0.00013 0.00017 0.00076 0.00016 -0.00022 -0.00059 -0.00134 -0.00145 -0.00144 -0.00064 -0.00052 -0.00023 -0.00023 -0.00011 0.00018 0.00157 0.00029 0.00107 -0.00021 -0.00328 -0.00302 -0.00230 -0.00274 -0.00248 -0.00176 -0.00097 -0.00137 0.00018 -0.00022 0.00013 0.00093 -0.00084 -0.00091 -0.00017 0.00047 0.00012 0.00004 0.00020 0.00011 0.00004 0.00004 0.00036 0.00003 0.00018 -0.00035 -0.00020 -0.00046 0.00066 0.00003 0.00021 0.00037 -0.00044 -0.00024 0.00013 0.00050 -0.00036 -0.00014 0.00014 -0.00097 -0.00041 0.00126 0.00020 -0.00030 0.00003 -0.00007 0.00005 0.00059 0.00098 0.00055 -0.00023 -0.00072 -0.00267 -0.00267 -0.00300 -0.00087 -0.00080 -0.00024 -0.00024 -0.00016 0.00040 0.00197 0.00045 0.00120 -0.00032 -0.00450 -0.00411 -0.00320 -0.00368 -0.00328 -0.00237 -0.00120 -0.00174 0.00016 -0.00037 3.59079 3.84681 3.79844 2.82133 2.70402 2.70103 1.87335 2.33144 2.88635 2.57789 2.80619 2.09621 2.84399 2.07302 1.90047 1.92810 1.88942 2.06464 2.32913 1.95543 1.83868 1.83434 1.89901 1.96041 1.97245 2.25651 2.09210 1.93458 1.94038 1.93102 1.82925 1.97991 1.82595 1.94915 2.14906 1.86099 2.27305 2.08083 0.01879 -2.06865 3.12957 0.00021 1.14546 -3.11189 -0.91465 -0.03255 -2.13216 1.96079 3.10836 1.00875 -1.18149 -3.10755 0.03388 0.03488 -3.10689 1.87706 -2.21164 -0.15339 -1.26543 0.92906 2.98731 3.11936 -0.00882 -0.02208 3.13293 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000222 0.000075 0.008968 0.002227 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.828018e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 2 3 4 4 5 5 6 7 7 7 8 9 10 9 10 10 8 11 8 14 11 8 9 10 12 11 13 1.9001 2.0352 2.0105 1.4935 1.431 1.4291 0.9913 1.2337 1.5273 1.3641 1.485 1.1092 1.5048 1.097 -DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-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 8 8 8 8 9 4 4 4 5 5 7 1 1 7 2 2 2 3 3 7 4 4 6 4 5 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 14 9 10 10 5 7 12 7 12 12 7 11 11 3 7 13 7 13 13 6 9 9 108.8784 110.4922 108.2668 118.3216 133.4115 112.036 105.3368 105.0787 108.8303 112.3371 113.0055 129.2599 119.8889 110.8512 111.1675 110.6948 104.832 113.3681 104.6074 111.6953 123.1303 106.6313 130.2334 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-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 11 11 11 8 8 14 14 14 9 9 9 10 10 10 8 8 10 10 8 8 8 9 9 9 1 1 7 4 4 4 4 4 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 8 8 8 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 5 7 12 6 9 4 7 12 4 5 12 4 5 12 1 11 1 11 2 3 13 2 3 13 4 6 4 119.1893 1.0205 -118.5565 179.3247 0.0536 65.7829 -178.1451 -52.2335 -1.8152 -122.118 112.3586 178.1093 57.8064 -67.7169 -178.1622 1.9155 1.9293 -177.993 107.8056 -126.4821 -8.605 -72.2932 53.4191 171.2963 178.7947 -0.4057 -1.2747 -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 = -0.0001|-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 0 347.7636999999999 AuxInfo=1/0/N:7,9,10,8,11,1,2,3,5,6,4/E:(7,8)/CRV:1.3,2.3,5.3,10.1/rA:14BrBrBrOOO1C3CC3CC3HHH/rB:;;;;;;s4s5s7;s1s7;s2s3s7;s4s6s9;s8;s10;s5;/rC:;;;;;;;;;;;;;; 0.000000 3.661647 0.000000 3.637736 3.222538 0.000000 4.052331 4.865957 4.873901 0.000000 5.011215 4.767201 3.916902 2.356586 0.000000 3.221974 5.605333 5.597257 2.295135 4.383027 0.000000 2.881089 2.813276 2.801846 2.296583 2.381538 3.426577 0.000000 4.125109 3.937889 3.942534 1.430500 1.418519 3.462195 1.484091 0.000000 1.832328 3.382412 3.367691 2.304365 3.308145 2.399068 1.331992 2.317975 0.000000 3.462443 1.940180 1.940433 3.718333 3.038710 4.856793 1.489846 2.582458 2.545478 0.000000 2.900920 4.634183 4.629054 1.364733 3.289810 1.219048 2.253260 2.285168 1.469760 3.721326 0.000000 4.790024 3.884300 4.577987 2.069888 2.067510 4.131666 2.144216 1.095512 3.055108 2.901758 3.017884 0.000000 4.536230 2.486078 2.488235 4.037892 2.815801 5.572653 2.160288 2.677995 3.423928 1.092935 4.374702 2.751817 0.000000 5.884501 5.379403 4.787568 2.742734 0.972197 4.948185 3.179192 1.941754 4.120435 3.775662 3.911472 2.157589 3.353287 0.000000 0.4949661 0.3595719 0.3166081 -10.03239 -9.99457 -9.97677 -1.07828 -1.00926 -0.97731 -0.85715 -0.81748 -0.76628 -0.75862 -0.69903 -0.65096 -0.57669 -0.56214 -0.54224 -0.50267 -0.45450 -0.44121 -0.43357 -0.41844 -0.40640 -0.39280 -0.36338 -0.34725 -0.34075 -0.30490 -0.29502 -0.28904 -0.28382 -0.27595 -0.27031 -0.26027 -0.25467 -0.24949 -0.12940 -0.09024 -0.04711 -0.04121 -0.00157 0.00811 0.01825 0.02185 0.04173 0.04769 0.05238 0.05706 0.06300 0.07403 0.07831 0.08573 0.10103 0.12841 0.13538 0.15739 0.16814 0.19706 0.21368 0.24771 0.26259 0.26977 0.29796 0.30840 0.31495 0.32748 0.34025 0.34908 0.35271 0.37987 0.38895 0.40609 0.41961 0.42670 0.43147 0.44390 0.44609 0.45195 0.47746 0.48308 0.49294 0.50665 0.51582 0.52875 0.57875 0.61936 0.69797 0.70354 0.74542 0.75744 0.77371 0.80889 0.83251 0.83919 0.89822 0.92815 0.95763 1.00570 1.03087 1.07292 1.12794 1.19987 1.58272 1.66912 1.75711 6.41331 7.11571 9.02679 22.27359 22.45065 22.49035 22.55298 22.71168 41.44003 41.48803 41.54160 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 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 -18.83560 -18.81954 -18.78103 -10.05729 -10.05447 -10.03239 -9.99457 -9.97677 -1.07828 -1.00926 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0.06119 0.58306 0.41601 -1.84937 -0.01788 0.13585 -1.24359 0.26120 -0.62345 1.34908 0.91175 -0.16172 0.88751 -0.52883 -0.36716 0.05628 -0.46962 -0.46223 -0.51217 -0.00699 -0.00205 -0.44210 -0.56732 -0.25744 -0.26462 -0.90901 0.35754 0.35656 -0.11320 0.37103 -0.34559 0.19579 0.07688 0.31409 -0.04197 -0.13546 -0.09538 -0.19682 -0.09761 0.06862 0.33464 0.26899 -2.26744 1.04229 1.30601 -0.73581 2.28307 -0.90067 0.15261 0.26079 -0.28865 0.17320 -0.06337 0.30739 -0.09118 0.03656 -0.04637 -0.20445 0.04006 0.01509 0.01736 -0.00277 0.00001 0.00027 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00004 0.03361 0.10680 0.07834 -0.01760 0.00406 0.04304 0.00297 -0.09044 0.04279 -0.11433 0.02801 -0.15034 0.08515 -0.03687 -0.01623 0.07564 -0.00830 -0.01160 0.00627 0.07552 -0.09698 0.08802 0.02855 -0.01126 -0.00175 -0.02601 -0.01058 0.01379 -0.00454 0.01135 0.00196 0.03495 0.00196 0.01211 -0.02840 0.11139 0.02431 0.03926 -0.05850 0.08240 0.00823 0.00289 0.01483 -0.01595 -0.03828 0.00389 0.01169 -0.00206 -0.05965 0.05604 -0.07915 -0.04291 0.05267 0.01449 0.03369 0.00809 0.02917 -0.01117 0.04050 0.00946 -0.01908 -0.02605 -0.04104 -0.00764 0.01046 -0.03273 0.05508 -0.01220 -0.01096 -0.06812 0.05456 -0.07446 -0.04197 -0.00150 -0.00611 -0.00515 0.04506 0.02232 0.02863 -0.04647 -0.34845 0.09544 0.28011 0.30928 -0.03833 -0.10308 0.37904 0.21788 -0.26765 -0.19548 -0.56459 -0.33413 -0.70206 0.42720 0.52425 -0.09198 -0.12372 -0.45627 -0.28282 0.25169 -0.02855 -0.01929 -0.00431 -0.00115 -0.00004 0.00227 0.00081 -0.00153 -0.02280 -0.01003 0.00375 0.00000 0.00072 -0.00009 -0.00014 0.00070 0.00059 0.00019 0.00167 -0.00572 0.00377 0.00376 -0.01406 0.00195 0.01483 0.00133 -0.02935 0.01792 -0.05398 0.00628 -0.09038 0.05216 -0.02456 -0.02693 0.03874 0.00271 -0.01504 0.01280 0.03886 -0.04647 0.05290 0.00385 -0.00808 0.01015 -0.02968 -0.02078 0.01796 -0.00674 0.01677 0.01088 0.11083 -0.00359 0.03247 -0.16061 0.72665 0.12202 0.30545 -0.50628 0.75917 0.14848 0.03863 0.11471 -0.17541 -0.22163 -0.03989 0.13533 0.04441 -0.46893 0.62255 -0.85096 -0.41299 0.52267 -0.08519 0.36698 0.30857 -0.22835 -0.07955 0.42286 0.23635 0.00292 -0.19589 -0.16203 0.16789 -0.24755 0.19555 -0.00979 0.24519 0.18945 -0.33305 0.05223 -0.02751 -0.16575 0.07463 0.12245 0.00864 0.23555 0.01182 -0.15777 -0.02226 -0.07674 -0.05029 -0.27761 -0.30691 -0.46507 0.40463 -1.31268 -0.50150 0.59553 0.93201 1.12893 0.45950 0.36841 0.20977 0.45977 -0.00558 0.53272 0.05223 0.18601 -0.02616 0.16810 -0.00741 -0.09330 -0.05489 0.00548 0.02577 -0.00365 -0.05346 -0.03078 -0.00048 0.00811 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 3 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 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 H 1S 2S 13 H 1S 2S 14 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S 1.21464 0.82310 1.36417 0.97294 1.33066 0.44749 0.17443 0.47523 0.02346 0.00888 0.01260 1.21726 0.77161 1.30506 1.23221 1.11421 0.47140 0.39351 0.29554 0.01924 0.02052 0.02179 1.21755 0.77259 1.31605 1.35657 0.97544 0.47732 0.49167 0.18020 0.01808 0.02352 0.01862 1.13234 0.85926 0.95703 0.85537 1.12629 1.05979 1.26779 0.27847 0.18424 0.43425 1.13234 0.85942 0.95155 0.89608 1.30413 0.99175 1.15837 0.50525 0.19211 0.37979 1.13252 0.85912 0.98060 0.84712 1.18534 1.19431 1.00457 0.28301 0.33893 0.34673 1.17431 0.81390 0.75885 0.26743 0.89663 0.91592 0.80405 -0.27373 -0.23456 0.19847 1.17440 0.81404 0.75982 0.58578 0.77273 0.86328 0.91416 0.13995 0.08567 0.15806 1.17432 0.81389 0.73554 0.77199 0.92586 0.86593 0.82951 0.16408 -0.09742 0.24984 1.17445 0.81397 0.70344 1.06955 0.87271 0.92835 0.76422 0.13032 0.39379 0.16286 1.17447 0.81396 0.80551 0.14587 0.92739 0.81272 0.77028 0.09008 0.05203 0.13274 0.51648 0.22837 0.50854 0.10913 0.49323 0.12736 2.6006 -3.3228 -2.0273 4.6812 -104.9695 -78.8457 -89.5851 4.9800 0.6335 5.2880 -13.8361 12.2877 1.5483 4.9800 0.6335 5.2880 -127.7878 -104.5988 -7.7114 -46.5362 -36.7026 -2.1335 -49.9871 -19.4487 -12.8062 1.8333 -2074.3643 -900.1201 -573.0798 -21.2113 4.3595 7.6260 27.3331 15.2131 -4.2347 -515.8323 -400.8172 -284.1295 -7.9966 -1.0898 -4.1245 0 0 0 0 0 0 0 0 0 0 0 0 0 0 347.7636999999999 AuxInfo=1/0/N:7,9,10,8,11,1,2,3,5,6,4/E:(7,8)/CRV:1.3,2.3,5.3,10.1/rA:14BrBrBrOOO1C3CC3CC3HHH/rB:;;;;;;s4s5s7;s1s7;s2s3s7;s4s6s9;s8;s10;s5;/rC:;;;;;;;;;;;;;; 0.000000 4.097842 0.000000 3.790173 3.337493 0.000000 4.158954 5.020593 5.138721 0.000000 5.122395 4.713264 4.123705 2.423673 0.000000 3.324251 5.948213 5.878730 2.345125 4.503003 0.000000 2.958329 2.912538 2.935209 2.402008 2.404954 3.561140 0.000000 4.219825 3.946526 4.148042 1.493466 1.429071 3.561526 1.527290 0.000000 1.900100 3.650844 3.546219 2.354729 3.347850 2.486900 1.364103 2.345086 0.000000 3.608728 2.035150 2.010490 3.800872 2.984407 5.005364 1.484951 2.586429 2.617253 0.000000 2.953708 4.901430 4.874885 1.430994 3.398666 1.233722 2.363562 2.379323 1.504785 3.834172 0.000000 4.869889 3.842793 4.815449 2.079130 2.116030 4.172372 2.210709 1.109243 3.070993 2.973697 3.067119 0.000000 4.669406 2.547192 2.521478 4.070991 2.645467 5.673423 2.147744 2.641039 3.466245 1.096980 4.451395 2.857883 0.000000 5.979982 5.495062 5.090798 2.680110 0.991273 4.903947 3.283826 2.004174 4.142522 3.898087 3.907551 2.361715 3.440917 0.000000 0.4683083 0.3195558 0.2877040 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= 118 118 118 118 118 MxSgAt= 14 MxSgA2= 14. 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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= 2415 NPrTT= 11671 LenC2= 2370 LenP2D= 8629. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 119 RedAO= T EigKep= 1.45D-03 NBF= 119 NBsUse= 119 1.00D-06 EigRej= -1.00D+00 NBFU= 119 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= 118 118 118 118 118 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 1 1 -457.385302552242 -456.799895420004 0.585407132238 -457.239895383248 -0.439999963245 -457.547783014527 -0.307887631278 -457.566240455350 -0.018457440823 -457.577551443476 -0.011310988126 -457.578878141887 -0.001326698411 -457.579255640890 -0.000377499003 -457.579272241917 -0.000016601027 -457.579283387040 -0.000011145123 -457.579283594658 -0.000000207618 -457.579283610662 -0.000000016004 -457.579283615443 -0.000000004781 -457.579283615608 -0.000000000165 -457.579283615622 -0.000000000014 -457.579283615635 -0.000000000013 -457.579283616 16 4.299694763934e+02 -2.138687948734e+03 7.100401354766e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=26501408. IVT= 62727 IEndB= 62727 NGot= 2818572288 MDV= 2793016192 LenX= 2793016192 LenY= 2793001590 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= 7140 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 1.02313947e+00 -1.30728418e+00 -7.97611715e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 35 35 35 8 8 8 6 6 6 6 6 1 1 1 0.004557545 0.027452394 0.006158081 0.015482873 0.012449335 -0.023242819 0.015101680 0.001048544 0.024384878 -0.032828239 -0.026502964 -0.011121804 0.008430490 0.001580327 0.009609260 -0.032070374 0.015019063 0.002075720 0.044076963 -0.009629180 -0.002793049 0.015070630 -0.009703158 -0.002494610 -0.008801924 -0.004248864 -0.001468190 -0.018627979 -0.013083600 0.000366856 -0.000669751 0.028791852 0.008479832 -0.003354749 -0.001479063 -0.010684160 -0.000023910 -0.003222146 0.000473374 -0.006343255 -0.018472539 0.000256632 0.044076963 0.015665400 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -457.599305393525 -457.599380772786 -0.000075379260 -457.599355575017 0.000025197769 -457.599384977234 -0.000029402217 -457.599386023207 -0.000001045972 -457.599386110805 -0.000000087598 -457.599386127766 -0.000000016961 -457.599386128241 -0.000000000475 -457.599386128351 -0.000000000110 -457.599386128350 0.000000000001 -457.599386128354 -0.000000000004 -457.599386128 11 4.291195366689e+02 -2.107518414966e+03 6.950447772201e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=26499738. IVT= 62727 IEndB= 62727 NGot= 2818572288 MDV= 2793016192 LenX= 2793016192 LenY= 2793001590 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= 7140 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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-0.17381 0.88015 0.16660 0.27170 -0.58080 0.24950 -0.10839 0.46856 -0.25807 -0.21573 0.20337 -0.29355 0.09098 -0.07367 -0.04808 -0.24503 0.19219 -0.12766 0.14425 -0.06358 0.34659 -0.08510 0.35680 -0.08379 0.15465 0.03165 0.03005 0.12540 0.09262 -0.12417 0.01885 0.04121 0.00013 -0.01127 -0.10508 -0.17498 0.14718 -0.50156 0.23293 -0.42761 1.41197 0.91143 1.02108 0.80973 0.09384 -0.05409 0.27469 0.38119 0.10404 0.58880 -0.01426 0.19038 -0.07175 0.08876 0.06370 -0.03985 -0.05713 0.00489 0.02677 0.00624 -0.03573 -0.03056 0.00607 0.00613 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 3 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 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 H 1S 2S 13 H 1S 2S 14 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S 1.21728 0.81346 1.37223 0.95330 1.32526 0.46923 0.18254 0.48526 0.02169 0.00840 0.01279 1.21946 0.77197 1.28124 1.28611 1.06567 0.47477 0.46195 0.29109 0.02115 0.02287 0.01845 1.21906 0.77286 1.28072 1.34873 1.00451 0.46819 0.50262 0.22976 0.01590 0.02290 0.01703 1.13251 0.85913 0.96401 0.88730 1.08476 1.04467 1.25720 0.29402 0.23883 0.44632 1.13235 0.85945 0.94894 0.90057 1.23340 1.01133 1.20082 0.46792 0.22812 0.41470 1.13257 0.85906 0.98517 0.85361 1.15056 1.20236 1.01104 0.26588 0.35419 0.35021 1.17438 0.81398 0.76025 0.30639 0.89137 0.89583 0.79514 -0.27889 -0.21485 0.17781 1.17454 0.81404 0.76052 0.60457 0.74619 0.82758 0.91615 0.11716 0.08134 0.16613 1.17448 0.81389 0.73650 0.80769 0.90059 0.83282 0.81210 0.15103 -0.05880 0.24974 1.17459 0.81398 0.70839 1.05930 0.84511 0.93163 0.72419 0.11381 0.35176 0.18674 1.17461 0.81397 0.80448 0.20865 0.90950 0.79020 0.75013 0.07867 0.06094 0.13994 0.50904 0.23479 0.50460 0.11887 0.47787 0.13515 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Br Br Br O O O C C C C C H H H 0.138575 0.085271 0.117705 -0.208751 -0.397602 -0.164641 0.678588 -0.208211 -0.420024 -0.909493 0.268890 0.256173 0.376534 0.386985 0.00000 7.32666727e-01 -1.22516622e+00 -5.78233080e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8623 -3.1141 -1.4697 3.9148 -105.5447 -79.5422 -89.7518 5.5246 0.7750 4.1440 -13.9318 12.0707 1.8611 5.5246 0.7750 4.1440 -137.4952 -101.1809 -6.6006 -57.1651 -37.7592 0.6311 -52.7367 -20.2758 -6.4928 3.1011 -2292.9256 -928.9221 -629.3405 2.6754 22.5220 37.5053 -15.9463 22.9559 -42.3341 -553.2343 -437.8922 -297.6676 -23.0255 4.2078 5.3694 0 -457.5993861 4.207E-9 1.312E-4 -10.3579422,8.9742886,1.3836536,4.1073854,0.5761582,3.0809504 C01 [X(C5H3Br3O3)] 0.7326667 -1.2251662 -0.5782331 @ -0.000031155 0.000096067 -0.000017922 0.000061542 0.000052439 -0.000144202 0.000075312 -0.000007592 -0.000016409 0.000230708 -0.000045253 0.000009813 0.000152317 -0.000047989 0.000195207 -0.000048970 0.000015857 0.000023101 0.000293515 0.000126401 -0.000005045 -0.000359154 0.000129402 -0.000284761 0.000120905 -0.000090554 0.000080058 -0.000243179 -0.000106622 0.000267036 -0.000193590 -0.000022066 -0.000083087 -0.000024527 -0.000038900 0.000007339 0.000025744 0.000006667 -0.000003734 -0.000059466 -0.000067856 -0.000027394 347.7636999999999 AuxInfo=1/0/N:7,9,10,8,11,1,2,3,5,6,4/E:(7,8)/CRV:1.3,2.3,5.3,10.1/rA:14BrBrBrOOO1C3CC3CC3HHH/rB:;;;;;;s4s5s7;s1s7;s2s3s7;s4s6s9;s8;s10;s5;/rC:;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2107 CBGUSER 000154418 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 36 C1[X(C5H3Br3O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 347.7636999999999 0 1 AuxInfo=1/0/N:7,9,10,8,11,1,2,3,5,6,4/E:(7,8)/CRV:1.3,2.3,5.3,10.1/rA:14BrBrBrOOO1C3CC3CC3HHH/rB:;;;;;;s4s5s7;s1s7;s2s3s7;s4s6s9;s8;s10;s5;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20341.inp" -scrdir="/scratch/" chk=000154418-Freq.chk nprocshared=8 mem=21GB #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 000154418 1 2 3 4 5 6 7 8 9 10 11 12 13 14 79 79 79 16 16 16 12 12 12 12 12 1 1 1 78.9183361 78.9183361 78.9183361 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 0 0 0 0 0 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 (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| 0.000389 0.000144 0.005168 0.001872 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.666414e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 525.7547405906 119 261 119 39 39 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 14 14 14 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 347.7636999999999 AuxInfo=1/0/N:7,9,10,8,11,1,2,3,5,6,4/E:(7,8)/CRV:1.3,2.3,5.3,10.1/rA:14BrBrBrOOO1C3CC3CC3HHH/rB:;;;;;;s4s5s7;s1s7;s2s3s7;s4s6s9;s8;s10;s5;/rC:;;;;;;;;;;;;;; 0.000000 4.097842 0.000000 3.790173 3.337493 0.000000 4.158954 5.020593 5.138721 0.000000 5.122395 4.713264 4.123705 2.423674 0.000000 3.324251 5.948213 5.878729 2.345124 4.503003 0.000000 2.958329 2.912538 2.935209 2.402008 2.404954 3.561140 0.000000 4.219825 3.946525 4.148041 1.493467 1.429071 3.561526 1.527289 0.000000 1.900100 3.650844 3.546219 2.354729 3.347850 2.486900 1.364102 2.345086 0.000000 3.608728 2.035150 2.010490 3.800872 2.984407 5.005363 1.484951 2.586429 2.617252 0.000000 2.953708 4.901430 4.874885 1.430994 3.398666 1.233722 2.363561 2.379323 1.504785 3.834171 0.000000 4.869889 3.842793 4.815449 2.079130 2.116030 4.172372 2.210709 1.109243 3.070992 2.973697 3.067118 0.000000 4.669407 2.547193 2.521478 4.070992 2.645468 5.673423 2.147745 2.641039 3.466245 1.096980 4.451395 2.857884 0.000000 5.979982 5.495062 5.090798 2.680110 0.991272 4.903947 3.283825 2.004173 4.142522 3.898087 3.907551 2.361714 3.440917 0.000000 C5H3Br3O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 347.7636999999999 AuxInfo=1/0/N:7,9,10,8,11,1,2,3,5,6,4/E:(7,8)/CRV:1.3,2.3,5.3,10.1/rA:14BrBrBrOOO1C3CC3CC3HHH/rB:;;;;;;s4s5s7;s1s7;s2s3s7;s4s6s9;s8;s10;s5;/rC:;;;;;;;;;;;;;; 0.4683083 0.3195558 0.2877040 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= 2415 NPrTT= 11671 LenC2= 2370 LenP2D= 8629. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 119 RedAO= T EigKep= 1.45D-03 NBF= 119 NBsUse= 119 1.00D-06 EigRej= -1.00D+00 NBFU= 119 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= 118 118 118 118 118 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 1 1 -457.415452084539 -456.861334880390 0.554117204149 -457.262709033995 -0.401374153604 -457.559979019196 -0.297269985202 -457.583323669147 -0.023344649951 -457.597384896341 -0.014061227193 -457.598923214559 -0.001538318218 -457.599347939780 -0.000424725221 -457.599357968812 -0.000010029032 -457.599369075573 -0.000011106761 -457.599369349886 -0.000000274313 -457.599369358345 -0.000000008459 -457.599369362528 -0.000000004183 -457.599369362661 -0.000000000133 -457.599369362681 -0.000000000020 -457.599369362677 0.000000000003 -457.599369363 16 4.291196387641e+02 -2.107518583919e+03 6.950448352017e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=26499926. IVT= 62915 IEndB= 62915 NGot= 2818572288 MDV= 2793016004 LenX= 2793016004 LenY= 2793001402 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= 7140 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 14. Will process 15 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111 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= 2818572025 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=26483725. 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= 7140 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 6.93D-15 2.22D-09 XBig12= 2.89D+02 7.78D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 6.93D-15 2.22D-09 XBig12= 1.18D+02 1.51D+00. 42 vectors produced by pass 2 Test12= 6.93D-15 2.22D-09 XBig12= 6.30D-01 1.33D-01. 42 vectors produced by pass 3 Test12= 6.93D-15 2.22D-09 XBig12= 8.98D-04 3.66D-03. 39 vectors produced by pass 4 Test12= 6.93D-15 2.22D-09 XBig12= 4.61D-07 7.41D-05. 10 vectors produced by pass 5 Test12= 6.93D-15 2.22D-09 XBig12= 5.93D-11 9.70D-07. 3 vectors produced by pass 6 Test12= 6.93D-15 2.22D-09 XBig12= 1.67D-14 1.84D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 220 with 45 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 113.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 123.830 -6.283 118.819 0.876 -2.411 97.554 231.986 -40.370 234.203 2.898 -8.468 178.299 (Enter /mnt/data/applications/G09/g09/l716.exe) PT336.700S Fri Sep 1 04:11:50 2017 -18.83594 -18.82377 -18.79563 -10.06542 -10.06222 -10.04090 -10.01237 -9.99147 -1.04695 -1.00351 -0.96565 -0.83921 -0.80325 -0.75888 -0.74986 -0.69071 -0.65165 -0.57342 -0.55479 -0.52418 -0.49383 -0.45738 -0.43408 -0.42326 -0.40827 -0.40352 -0.39281 -0.36699 -0.34575 -0.33361 -0.29878 -0.29157 -0.28788 -0.28537 -0.27643 -0.27028 -0.26572 -0.26048 -0.25763 -0.14504 -0.11155 -0.07036 -0.05812 -0.01046 0.00641 0.01491 0.02107 0.03638 0.03707 0.04778 0.05230 0.05492 0.06626 0.07164 0.08290 0.08800 0.11798 0.12360 0.13641 0.15168 0.18742 0.19799 0.22952 0.26320 0.26685 0.28658 0.29344 0.31165 0.31810 0.33609 0.34074 0.34306 0.37589 0.38138 0.40002 0.40256 0.42588 0.43818 0.44218 0.45153 0.46207 0.47323 0.47951 0.48455 0.49597 0.51005 0.51985 0.56861 0.61288 0.68703 0.70042 0.72746 0.74068 0.77864 0.80252 0.81227 0.82082 0.88472 0.91826 0.95841 0.99288 1.00507 1.09519 1.11959 1.19411 1.55148 1.66037 1.73964 6.28158 6.78621 8.54516 22.26191 22.43444 22.47245 22.54271 22.67265 41.42669 41.47796 41.52355 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Br Br Br O O O C C C C C H H H 0.138542 0.085301 0.117718 -0.208720 -0.397566 -0.164629 0.678726 -0.208365 -0.419968 -0.909612 0.268852 0.256194 0.376537 0.386988 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Br Br Br O O O C C C C C 0.138542 0.085301 0.117718 -0.208720 -0.010577 -0.164629 0.678726 0.047830 -0.419968 -0.533074 0.268852 0.00000 -9.50650257e-01 1.18612482e+00 -2.49148830e-01 1.23829632e+02 -6.28298056e+00 1.18819242e+02 8.76156878e-01 -2.41120808e+00 9.75539832e+01 -6.9359 -3.4241 -0.0001 0.0004 0.0005 4.6019 20.9848 56.8751 76.7645 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 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 20.8259 56.8734 76.7620 87.8702 119.2468 132.9670 184.5790 207.1035 236.8827 303.6797 345.6691 405.6591 441.8348 506.4816 530.6927 610.8753 636.2507 657.3714 701.0570 758.5645 862.8289 916.4988 946.3311 1037.2779 1080.3539 1136.3458 1166.2782 1180.6928 1275.6824 1299.0059 1375.8893 1632.6271 1715.3482 2993.0830 3137.5810 3567.0046 26.1353 13.6850 31.2248 13.4998 13.0815 16.9019 13.2477 21.9069 12.7062 5.1998 1.3983 6.7450 6.0905 8.4749 10.7889 8.4369 6.6800 7.3251 11.0537 8.5930 11.9241 8.5088 5.4194 4.8759 6.7473 1.4492 1.2425 1.2508 1.2628 1.6484 1.6597 9.8628 13.0545 1.0841 1.0879 1.0663 0.0067 0.0261 0.1084 0.0614 0.1096 0.1761 0.2659 0.5536 0.4201 0.2825 0.0984 0.6540 0.7005 1.2809 1.7903 1.8550 1.5933 1.8650 3.2008 2.9133 5.2303 4.2110 2.8595 3.0910 4.6400 1.1026 0.9957 1.0273 1.2107 1.6388 1.8512 15.4890 22.6316 5.7220 6.3097 7.9934 0.1757 2.9437 0.3328 1.0698 0.3791 0.8176 0.8421 1.1119 3.7738 12.0182 114.6307 24.6710 60.4312 32.9646 14.9616 60.7295 81.4930 12.2442 28.5834 12.2563 201.3210 42.1229 17.4971 157.5870 98.4774 18.6180 52.2399 18.1207 1.7518 12.6725 31.9934 45.7127 362.1848 23.6358 0.9381 35.5703 35 35 35 8 8 8 6 6 6 6 6 1 1 1 0.09 -0.04 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