Gaussian 09 GINC-KIMIK2027 CBGUSER 000078659 EM64L-G09RevD.01 12-Jun-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 291.88109999999995 0 1 AuxInfo=1/0/N:7,10,6,9,8,12,11,1,2,4,3,5/CRV:1.3,3.3,4.3,5.3,6.3,7.3/rA:18BrBrOOOC3C3C3C3CC3C3HHHHHH/rB:;;;;;s6;s1s6;s3s7;s4s6;s5s9;s2s8s11;s7;s10;s10;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1065.inp" -scrdir="/scratch/" chk=000078659.chk nprocshared=4 mem=7GB #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 000078659 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 79 79 16 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 78.9183361 78.9183361 15.9949146 15.9949146 15.9949146 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 3 3 0 0 0 0 0 0 0 0 0 0 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 (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 3 4 4 5 5 6 6 6 7 7 8 9 10 10 11 8 12 9 16 10 17 11 18 7 8 10 9 13 12 11 14 15 12 1.9111 1.9102 1.3627 0.973 1.421 0.9726 1.3652 0.9727 1.3948 1.3949 1.4957 1.3949 1.0875 1.3948 1.3949 1.0965 1.093 1.3948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 10 11 7 7 8 6 6 9 1 1 6 3 3 7 4 4 4 6 6 14 5 5 9 2 2 8 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 16 17 18 8 10 10 9 13 13 6 12 12 7 11 11 6 14 15 14 15 15 9 12 12 8 11 11 108.3003 107.8424 108.3223 119.9967 117.5169 122.4864 120.0018 120.604 119.394 118.298 121.7 120.0021 119.3015 120.7014 119.997 109.2337 107.4196 109.9754 110.3378 114.519 105.0783 118.6235 121.3748 120.0016 122.0485 117.9507 120.0008 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 17 17 17 18 18 8 8 10 10 7 7 10 10 7 7 7 8 8 8 6 6 13 13 1 1 6 6 3 3 7 7 5 5 9 9 3 3 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 9 9 10 10 10 11 11 7 7 7 7 8 8 8 8 10 10 10 10 10 10 9 9 9 9 12 12 12 12 11 11 11 11 12 12 12 12 7 11 6 14 15 9 12 9 13 9 13 1 12 1 12 4 14 15 4 14 15 3 11 3 11 2 11 2 11 5 12 5 12 2 8 2 8 -179.9674 -0.0397 -58.8525 -178.5396 67.6231 -179.9634 -0.0557 0.0139 -179.8296 -179.983 0.1735 179.9993 -0.0181 -0.004 179.9786 -89.9993 27.8707 146.165 90.0039 -152.1261 -33.8318 179.9232 -0.005 -0.2314 179.8404 0.0087 179.9954 -179.9733 0.0134 -0.018 -179.9269 179.9093 0.0003 0.0764 -179.9109 179.9828 -0.0045 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 92 108 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3403 NPrTT= 16893 LenC2= 3278 LenP2D= 11724. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 134 RedAO= T EigKep= 2.93D-04 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00403 0.01306 0.01643 0.02088 0.02152 0.02156 0.02157 0.02159 0.02160 0.02161 0.02168 0.02187 0.02437 0.06421 0.06909 0.12077 0.14401 0.15648 0.16034 0.16228 0.17007 0.17763 0.18637 0.22073 0.23492 0.23659 0.24943 0.25012 0.25080 0.25242 0.26848 0.32726 0.33941 0.34297 0.35034 0.35265 0.38864 0.43209 0.43334 0.46329 0.47094 0.48712 0.49449 0.51992 0.52668 0.52747 0.53005 0.54865 RFO step: Lambda=-3.83406978D-07. 1 2 3 0.00100224 0.00000105 0.00000000 0.00000125 0.00000065 0.00000065 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 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 3.71001 3.70290 2.63037 1.87793 2.78378 1.87510 2.64628 1.87654 2.67697 2.68216 2.87985 2.65307 2.06679 2.67185 2.68467 2.08037 2.09577 2.66660 1.91000 1.89362 1.94193 2.06839 2.08106 2.13371 2.11740 2.09715 2.06858 2.08489 2.09315 2.10512 2.09940 2.09376 2.09003 1.97818 1.81878 1.92814 1.91135 1.92507 1.89819 2.00203 2.19265 2.08850 2.15224 2.03402 2.09692 3.13432 -0.00805 -1.21450 2.99207 0.95604 3.13779 -0.00087 -0.00041 -3.13119 3.13334 0.00256 3.13603 0.00216 0.00254 -3.13134 -1.84580 0.17675 2.26519 1.28764 -2.97300 -0.88456 3.14123 0.00042 -0.01100 3.13138 0.00732 -3.13778 3.14116 -0.00395 0.00136 3.14021 -3.14102 -0.00217 -0.00243 -3.14074 -3.14096 0.00392 -0.00002 0.00003 0.00005 0.00003 -0.00034 -0.00001 0.00001 0.00004 -0.00006 0.00000 0.00006 0.00000 0.00001 -0.00003 -0.00002 0.00002 0.00002 -0.00006 -0.00006 0.00010 -0.00006 0.00000 0.00008 -0.00008 0.00000 0.00002 -0.00001 -0.00002 0.00003 -0.00001 -0.00002 0.00002 0.00001 0.00004 0.00004 0.00004 -0.00004 -0.00009 0.00002 0.00001 0.00000 -0.00002 0.00007 -0.00009 0.00002 0.00000 -0.00001 0.00003 0.00003 -0.00004 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00002 0.00003 -0.00002 -0.00002 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00009 0.00001 -0.00003 -0.00003 -0.00047 -0.00004 -0.00005 0.00001 0.00001 0.00005 0.00005 0.00006 0.00002 0.00001 -0.00003 0.00001 0.00006 0.00006 -0.00005 0.00011 0.00004 0.00005 0.00003 -0.00008 -0.00001 0.00007 -0.00006 -0.00009 0.00017 -0.00009 -0.00010 0.00010 0.00000 -0.00012 0.00012 0.00015 0.00003 -0.00005 -0.00012 0.00014 -0.00011 -0.00002 0.00000 -0.00007 0.00007 -0.00004 -0.00005 0.00169 0.00164 0.00164 0.00009 0.00001 0.00039 0.00024 -0.00004 -0.00018 -0.00079 -0.00030 -0.00035 0.00014 0.00226 0.00236 0.00220 0.00182 0.00192 0.00176 -0.00019 -0.00018 -0.00005 -0.00005 0.00048 0.00050 0.00000 0.00002 -0.00018 -0.00010 -0.00018 -0.00011 0.00029 0.00027 0.00020 0.00019 0.00002 0.00018 0.00011 0.00006 -0.00057 -0.00002 0.00002 0.00005 -0.00016 0.00004 0.00021 -0.00003 0.00002 -0.00007 -0.00007 0.00007 0.00000 -0.00011 -0.00019 0.00077 -0.00034 -0.00004 0.00012 -0.00007 0.00004 0.00002 -0.00006 0.00015 -0.00012 -0.00003 -0.00002 -0.00001 0.00003 0.00041 0.00051 0.00031 -0.00041 -0.00075 -0.00003 -0.00004 0.00012 -0.00007 0.00018 -0.00026 0.00008 0.00011 -0.00027 0.00015 0.00010 -0.00030 -0.00035 -0.00009 -0.00044 -0.00014 0.00026 0.00056 0.00024 0.00005 -0.00048 -0.00067 -0.00108 -0.00046 -0.00121 -0.00035 0.00027 -0.00049 0.00017 0.00055 -0.00013 0.00025 0.00008 0.00003 0.00027 0.00023 0.00037 0.00012 -0.00001 -0.00026 -0.00044 -0.00040 -0.00016 -0.00012 -0.00007 0.00019 0.00009 0.00004 -0.00103 -0.00006 -0.00003 0.00006 -0.00015 0.00010 0.00026 0.00004 0.00004 -0.00006 -0.00010 0.00008 0.00006 -0.00005 -0.00023 0.00088 -0.00031 0.00001 0.00015 -0.00015 0.00003 0.00009 -0.00012 0.00007 0.00005 -0.00011 -0.00013 0.00009 0.00003 0.00029 0.00064 0.00046 -0.00038 -0.00081 -0.00015 0.00009 0.00000 -0.00010 0.00018 -0.00033 0.00015 0.00007 -0.00032 0.00184 0.00174 0.00134 -0.00026 -0.00008 -0.00005 0.00010 0.00022 0.00038 -0.00054 -0.00025 -0.00083 -0.00054 0.00118 0.00190 0.00099 0.00147 0.00219 0.00127 -0.00002 0.00036 -0.00018 0.00021 0.00056 0.00054 0.00027 0.00025 0.00019 0.00002 -0.00019 -0.00036 -0.00015 -0.00013 0.00004 0.00006 3.70993 3.70309 2.63045 1.87796 2.78274 1.87503 2.64625 1.87660 2.67682 2.68226 2.88011 2.65311 2.06683 2.67179 2.68457 2.08044 2.09583 2.66655 1.90977 1.89451 1.94162 2.06840 2.08120 2.13356 2.11743 2.09724 2.06846 2.08496 2.09319 2.10501 2.09927 2.09385 2.09006 1.97847 1.81942 1.92860 1.91097 1.92426 1.89805 2.00212 2.19265 2.08840 2.15243 2.03369 2.09706 3.13439 -0.00837 -1.21266 2.99381 0.95739 3.13752 -0.00095 -0.00046 -3.13109 3.13356 0.00294 3.13549 0.00191 0.00171 -3.13187 -1.84462 0.17865 2.26617 1.28911 -2.97081 -0.88328 3.14121 0.00078 -0.01118 3.13158 0.00789 -3.13724 3.14143 -0.00370 0.00154 3.14022 -3.14121 -0.00253 -0.00257 -3.14086 -3.14091 0.00398 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000342 0.000050 0.004014 0.001002 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.936136e-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 3 4 4 5 5 6 6 6 7 7 8 9 10 10 11 8 12 9 16 10 17 11 18 7 8 10 9 13 12 11 14 15 12 1.9633 1.9595 1.3919 0.9938 1.4731 0.9923 1.4004 0.993 1.4166 1.4193 1.524 1.4039 1.0937 1.4139 1.4207 1.1009 1.109 1.4111 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 9 10 11 7 7 8 6 6 9 1 1 6 3 3 7 4 4 4 6 6 14 5 5 9 2 2 8 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 16 17 18 8 10 10 9 13 13 6 12 12 7 11 11 6 14 15 14 15 15 9 12 12 8 11 11 109.4347 108.4965 111.2643 118.51 119.2359 122.2525 121.3183 120.1578 118.521 119.4554 119.9284 120.6147 120.2865 119.9635 119.75 113.3416 104.2086 110.4742 109.5124 110.2984 108.7584 114.7078 125.6297 119.6623 123.3143 116.541 120.1444 -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 = 0.0|-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|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 16 16 17 17 17 18 18 8 8 10 10 7 7 10 10 7 7 7 8 8 8 6 6 13 13 1 1 6 6 3 3 7 7 5 5 9 3 3 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 9 9 10 10 10 11 11 7 7 7 7 8 8 8 8 10 10 10 10 10 10 9 9 9 9 12 12 12 12 11 11 11 11 12 12 12 7 11 6 14 15 9 12 9 13 9 13 1 12 1 12 4 14 15 4 14 15 3 11 3 11 2 11 2 11 5 12 5 12 2 8 2 179.5835 -0.4615 -69.5855 171.4332 54.7772 179.7821 -0.0499 -0.0234 -179.4041 179.5272 0.1464 179.6816 0.124 0.1453 -179.4123 -105.7564 10.1268 129.7856 73.7766 -170.3402 -50.6814 179.9791 0.0241 -0.6302 179.4147 0.4195 -179.7818 179.975 -0.2263 0.0777 179.9206 -179.9671 -0.1242 -0.1391 -179.9511 -179.9635 -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 0 291.88109999999995 AuxInfo=1/0/N:7,10,6,9,8,12,11,1,2,4,3,5/CRV:1.3,3.3,4.3,5.3,6.3,7.3/rA:18BrBrOOOC3C3C3C3CC3C3HHHHHH/rB:;;;;;s6;s1s6;s3s7;s4s6;s5s9;s2s8s11;s7;s10;s10;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;; 0.000000 3.412641 0.000000 6.062637 5.234900 0.000000 3.614055 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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 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 O 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.21366 0.79543 1.18404 1.12483 1.35764 0.36378 0.30860 0.54604 0.01291 0.01814 0.01746 1.21527 0.79863 1.29604 1.00264 1.36746 0.45440 0.20543 0.53982 0.00646 0.00921 0.01771 1.13225 0.85947 0.94862 0.88655 1.02818 1.14528 1.30795 0.20967 0.37564 0.51262 1.13230 0.85951 0.94665 0.88945 1.29455 1.14601 1.02203 0.51198 0.35626 0.25151 1.13219 0.85955 0.93951 0.89085 1.05808 1.12409 1.31348 0.29264 0.29499 0.51938 1.17430 0.81393 0.75751 0.32431 0.92562 0.90145 0.80069 -0.09546 -0.42886 0.20555 1.17429 0.81401 0.74980 0.54989 0.90553 0.95145 0.79404 0.15378 0.20191 0.23343 1.17436 0.81390 0.72882 0.73976 0.86329 0.85286 0.87181 0.07213 0.03095 0.28274 1.17431 0.81396 0.77362 0.25893 0.91434 0.83058 0.84498 -0.00940 0.00563 0.19572 1.17428 0.81414 0.73918 0.68405 0.86688 0.99189 0.78468 0.10576 0.28630 0.07034 1.17424 0.81398 0.76536 0.24836 0.78107 0.95115 0.87669 0.03492 -0.11681 0.18851 1.17433 0.81396 0.72809 0.71769 0.91919 0.78768 0.89386 0.10314 -0.07149 0.29122 0.51143 0.20915 0.52000 0.24803 0.51864 0.25480 0.48391 0.13065 0.49601 0.14908 0.47954 0.16889 2.1839 1.7500 0.4483 2.8342 -85.1895 -89.6828 -88.9330 -0.2840 -3.6530 -3.6339 2.7456 -1.7477 -0.9979 -0.2840 -3.6530 -3.6339 67.7216 -118.6197 -5.1481 14.2702 -20.4597 7.1575 1.9855 -45.6913 2.0186 9.6197 -1950.2637 -1734.7286 -156.8039 -80.7018 -23.6417 39.3675 -7.5754 32.3031 1.5139 -568.5459 -342.1706 -335.3055 -32.5985 -15.1361 -6.1314 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 291.88109999999995 AuxInfo=1/0/N:7,10,6,9,8,12,11,1,2,4,3,5/CRV:1.3,3.3,4.3,5.3,6.3,7.3/rA:18BrBrOOOC3C3C3C3CC3C3HHHHHH/rB:;;;;;s6;s1s6;s3s7;s4s6;s5s9;s2s8s11;s7;s10;s10;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;; 0.000000 3.470205 0.000000 6.179389 5.307331 0.000000 3.456713 6.043397 5.796042 0.000000 5.436002 3.162774 2.702009 6.497331 0.000000 2.934177 4.300765 3.727850 2.504285 4.241343 0.000000 4.254051 4.773279 2.424794 3.478882 3.675557 1.416593 0.000000 1.963251 2.980257 4.216155 3.251392 3.768168 1.419338 2.437344 0.000000 4.787460 4.226540 1.391931 4.697536 2.375374 2.458728 1.403944 2.824224 0.000000 3.225570 5.554865 4.960775 1.473111 5.763258 1.523953 2.537309 2.577894 3.840924 0.000000 4.261324 2.881295 2.435373 5.134571 1.400353 2.845330 2.443109 2.448287 1.420664 4.368865 0.000000 2.936529 1.959489 3.719505 4.535397 2.500894 2.461204 2.815670 1.413880 2.448204 3.872466 1.411104 0.000000 5.115792 5.866143 2.639201 3.632284 4.527620 2.181659 1.093701 3.434646 2.152576 2.737452 3.426081 3.909193 0.000000 4.312858 6.424564 4.882005 2.044044 6.176844 2.157571 2.598847 3.462804 3.999986 1.100883 4.832657 4.615465 2.340504 0.000000 2.967451 5.671848 5.700115 2.131414 6.265854 2.173713 3.319413 2.837025 4.527314 1.109035 4.880186 4.190457 3.592038 1.796426 0.000000 6.577990 5.147199 0.993756 6.573993 2.166708 4.419252 3.244699 4.642991 1.961000 5.765012 2.449813 3.853869 3.604520 5.787657 6.457144 0.000000 2.781823 5.603235 6.231505 0.992259 6.524747 2.764972 3.951145 3.060009 5.017481 2.020415 5.184652 4.351619 4.325567 2.871644 2.360383 6.914599 0.000000 5.397786 2.569256 3.692429 6.933815 0.993022 4.746508 4.422276 3.990863 3.233191 6.260539 1.988900 2.592007 5.358778 6.802069 6.667571 3.136191 6.825173 0.000000 0.5430696 0.4616928 0.2552497 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= 132 132 132 132 132 MxSgAt= 18 MxSgA2= 18. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3403 NPrTT= 16893 LenC2= 3267 LenP2D= 11634. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 134 RedAO= T EigKep= 3.40D-04 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 132 132 132 132 132 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -521.916646732404 -521.516558768344 0.400087964060 -521.950125769300 -0.433567000956 -522.117831467025 -0.167705697726 -522.116940102334 0.000891364691 -522.122183579066 -0.005243476732 -522.125809804623 -0.003626225557 -522.125864279432 -0.000054474809 -522.125879825988 -0.000015546555 -522.125882198509 -0.000002372522 -522.125882977405 -0.000000778896 -522.125883022836 -0.000000045431 -522.125883026704 -0.000000003868 -522.125883027201 -0.000000000497 -522.125883027259 -0.000000000058 -522.125883027258 0.000000000001 -522.125883027249 0.000000000009 -522.125883027 17 5.029293500519e+02 -2.489961316681e+03 8.256531722620e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214717. IVT= 74062 IEndB= 74062 NGot= 939524096 MDV= 898539500 LenX= 898539500 LenY= 898521103 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 8.59230362e-01 6.88489899e-01 1.76361725e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 35 8 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 -0.009573058 0.018155331 -0.000592966 0.008015137 0.017074897 -0.001583122 0.003530478 -0.019482096 0.000622393 -0.020354019 -0.018724608 -0.020742408 0.021438452 -0.022829198 -0.001280198 -0.006801155 -0.006634913 0.012538328 0.006292813 -0.003922393 0.000423028 -0.001443479 0.001940641 0.000774453 -0.014552960 -0.006051468 0.000567647 -0.000575084 -0.004902588 0.019930714 -0.008301925 0.011663541 0.000699508 -0.009880162 0.001140089 0.000100335 -0.000555913 -0.003531977 0.000142554 0.000539269 -0.006221736 -0.002497052 0.001100943 0.010212195 0.006621515 0.020260794 0.000640058 -0.002154539 -0.000840133 0.012895149 -0.011564031 0.011700002 0.018579077 -0.002006161 0.022829198 0.010579013 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -522.139394686495 -522.140013868157 -0.000619181661 -522.139976894748 0.000036973408 -522.140026839289 -0.000049944540 -522.140027756904 -0.000000917615 -522.140028306870 -0.000000549965 -522.140028331589 -0.000000024720 -522.140028332060 -0.000000000471 -522.140028332362 -0.000000000301 -522.140028332376 -0.000000000015 -522.140028332369 0.000000000008 -522.140028332 11 5.020921279837e+02 -2.463857694342e+03 8.131927022112e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214717. IVT= 74062 IEndB= 74062 NGot= 939524096 MDV= 898539500 LenX= 898539500 LenY= 898521103 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= 9045 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 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 -18.830702 -18.809056 -18.763134 -10.004342 -9.993490 -9.993405 -9.985354 -9.959101 -9.944596 -9.930271 -1.015488 -0.984676 -0.929496 -0.832851 -0.782857 -0.770682 -0.715532 -0.688287 -0.639467 -0.588862 -0.570191 -0.527124 -0.516498 -0.459657 -0.456544 -0.428907 -0.413110 -0.411153 -0.389489 -0.376873 -0.366186 -0.348700 -0.345130 -0.338453 -0.325948 -0.303911 -0.297774 -0.282112 -0.274985 -0.269399 -0.234113 -0.225423 -0.208540 -0.096392 -0.062785 -0.058057 -0.046698 -0.011438 0.021628 0.028690 0.037937 0.045498 0.050060 0.066582 0.072128 0.082114 0.099813 0.108946 0.125284 0.137108 0.152060 0.160875 0.176682 0.186143 0.204651 0.220938 0.243803 0.262421 0.279156 0.288039 0.306287 0.317603 0.334913 0.340076 0.342362 0.351407 0.362001 0.368428 0.376441 0.382175 0.400223 0.404622 0.410257 0.416639 0.426193 0.432975 0.444322 0.447894 0.465894 0.496104 0.515077 0.522614 0.563582 0.579203 0.605663 0.639363 0.664477 0.691562 0.698228 0.747225 0.748565 0.767290 0.784151 0.826370 0.845924 0.873738 0.896448 0.927126 0.948610 0.977350 0.998684 1.032550 1.050071 1.056209 1.087622 1.106526 1.133574 1.235944 1.335396 1.613373 1.681957 1.734675 7.577853 8.898781 22.218783 22.503012 22.539864 22.586018 22.626955 22.658061 22.771780 41.476317 41.487238 41.507717 29.116806 29.116792 29.118935 15.955208 15.955277 15.956522 15.956510 15.958689 15.954969 15.953791 2.494373 2.668627 2.523256 1.311510 0.862434 0.949592 1.633235 1.585968 1.716872 1.559783 1.783719 1.585316 1.620678 1.629622 1.528798 1.236161 1.171789 1.250435 1.498122 1.572187 1.735791 1.774186 1.287582 1.771131 2.078631 1.162205 0.909292 1.594474 1.152675 0.933369 1.410558 2.204489 1.805709 1.463516 1.623394 1.740739 1.499578 1.141070 0.939808 0.554779 0.365792 0.788135 0.351761 0.881884 1.383568 1.365364 1.664983 1.567155 1.613016 1.472809 1.646556 2.186240 1.582863 1.411646 1.304307 1.476403 1.343662 1.396808 1.310702 1.515925 1.566956 1.822686 1.334585 1.382919 1.926372 1.290844 1.866278 1.807842 2.570800 2.172365 1.802988 1.792069 1.851953 1.446676 1.562340 1.465339 1.489503 1.521787 1.052918 2.084121 2.053837 2.329373 3.104586 2.127319 2.685104 2.588314 2.287800 2.449171 2.377454 2.429174 2.608953 2.391102 2.294482 2.768446 2.780293 3.016952 2.763096 2.839939 2.629326 3.017839 2.751974 2.981607 2.886217 2.922230 2.773907 2.678339 2.855911 2.724152 2.825554 4.839651 5.014012 5.109878 3.420953 3.734696 57.401219 57.408627 57.403190 57.394388 57.387014 57.387277 57.375262 105.850765 105.846725 105.844714 5.020921279837D+02 PT858.500S 2017-06-12T14:25:46.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Br Br O O O C C C C C C C H H H H H H 0.057482 0.086918 -0.406223 -0.410258 -0.424752 0.620959 -0.528131 -0.430608 0.197334 -0.517476 0.282549 -0.357662 0.279417 0.231965 0.226562 0.385436 0.354915 0.351571 0.00000 -9.99340 -9.98535 -9.95910 -9.94460 -9.93027 -1.01549 -0.98468 -0.92950 -0.83285 -0.78286 -0.77068 -0.71553 -0.68829 -0.63947 -0.58886 -0.57019 -0.52712 -0.51650 -0.45966 -0.45654 -0.42891 -0.41311 -0.41115 -0.38949 -0.37687 -0.36619 -0.34870 -0.34513 -0.33845 -0.32595 -0.30391 -0.29777 -0.28211 -0.27498 -0.26940 -0.23411 -0.22542 -0.20854 -0.09639 -0.06279 -0.05806 -0.04670 -0.01144 0.02163 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 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 O 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.21515 0.79106 1.17943 1.11521 1.35973 0.37882 0.31945 0.55364 0.01062 0.01769 0.01749 1.21639 0.79174 1.29316 0.99406 1.36362 0.47367 0.22163 0.54496 0.00864 0.00776 0.01878 1.13230 0.85945 0.94884 0.89900 1.01282 1.13914 1.30566 0.22014 0.38701 0.51805 1.13239 0.85945 0.94985 0.90986 1.25672 1.08392 1.08493 0.49728 0.30361 0.34817 1.13225 0.85952 0.94072 0.90357 1.02806 1.12398 1.31519 0.29350 0.32907 0.52608 1.17438 0.81398 0.75769 0.36370 0.91428 0.88329 0.79226 -0.11005 -0.41275 0.19747 1.17433 0.81405 0.74929 0.55831 0.89798 0.94335 0.79287 0.18292 0.19937 0.24668 1.17444 0.81392 0.73117 0.74877 0.84081 0.83472 0.86681 0.09090 0.01858 0.27456 1.17438 0.81400 0.77194 0.29765 0.89769 0.82146 0.83500 -0.01192 -0.00333 0.19883 1.17438 0.81415 0.73707 0.70405 0.83736 0.98001 0.78205 0.10994 0.29467 0.08964 1.17432 0.81402 0.76296 0.29967 0.76235 0.93562 0.86865 0.01913 -0.08573 0.19857 1.17441 0.81400 0.72990 0.71250 0.90556 0.76986 0.88170 0.02341 -0.03377 0.28308 0.50903 0.22063 0.51710 0.24669 0.51157 0.26131 0.47088 0.13803 0.48539 0.16287 0.46783 0.15812 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Br Br O O O C C C C C C C H H H H H H 0.041692 0.065593 -0.422390 -0.426183 -0.451941 0.625740 -0.559154 -0.394681 0.204289 -0.523305 0.250443 -0.260651 0.270335 0.236217 0.227126 0.391082 0.351737 0.374051 0.00000 9.09685056e-01 6.21656639e-01 3.34716199e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.3122 1.5801 0.8508 2.9269 -82.7968 -88.9641 -90.9711 0.2489 -4.9732 -3.6266 4.7805 -1.3867 -3.3938 0.2489 -4.9732 -3.6266 77.2735 -125.8209 9.6953 8.9431 -17.4265 11.6695 6.3186 -45.7423 3.2314 10.1573 -2016.0838 -1766.7182 -163.3719 -69.3271 -46.9333 64.8317 36.5513 3.8156 47.7688 -582.5643 -373.9573 -342.0653 -25.4931 -17.2902 -3.2243 0 -522.1400283 4.549E-9 1.011E-4 3.5542147,-1.0310042,-2.5232105,0.1850276,-3.6974533,-2.6963138 C01 [X(C7H6Br2O3)] 0.9096851 0.6216566 0.3347162 @ 0.000001056 -0.000020465 -0.000017724 0.000058803 0.000008496 0.000001116 -0.000016174 -0.000101343 0.000019967 0.000192513 0.000058360 0.000347255 0.000028607 -0.000066339 0.000005409 0.000110376 -0.000089129 0.000040168 -0.000033917 0.000069580 0.000006849 0.000014509 0.000033530 0.000013409 -0.000003729 0.000082674 -0.000035470 -0.000358076 -0.000019809 -0.000407968 -0.000001207 0.000073708 0.000009851 -0.000085473 -0.000091075 0.000016425 0.000004074 -0.000017813 -0.000005767 0.000046477 -0.000011874 0.000034040 0.000062374 0.000037209 0.000036763 0.000011584 0.000034024 -0.000007084 -0.000013233 -0.000016467 -0.000052935 -0.000018563 0.000036731 -0.000004306 291.88109999999995 AuxInfo=1/0/N:7,10,6,9,8,12,11,1,2,4,3,5/CRV:1.3,3.3,4.3,5.3,6.3,7.3/rA:18BrBrOOOC3C3C3C3CC3C3HHHHHH/rB:;;;;;s6;s1s6;s3s7;s4s6;s5s9;s2s8s11;s7;s10;s10;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000078659 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C7H6Br2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 291.88109999999995 0 1 AuxInfo=1/0/N:7,10,6,9,8,12,11,1,2,4,3,5/CRV:1.3,3.3,4.3,5.3,6.3,7.3/rA:18BrBrOOOC3C3C3C3CC3C3HHHHHH/rB:;;;;;s6;s1s6;s3s7;s4s6;s5s9;s2s8s11;s7;s10;s10;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5852.inp" -scrdir="/scratch/" chk=000078659-Freq.chk nprocshared=8 mem=31GB #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 000078659 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 79 79 16 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 78.9183361 78.9183361 15.9949146 15.9949146 15.9949146 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 3 3 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000425 0.000103 0.002634 0.000929 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -8.134884e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 626.4328537107 134 302 134 43 43 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 291.88109999999995 AuxInfo=1/0/N:7,10,6,9,8,12,11,1,2,4,3,5/CRV:1.3,3.3,4.3,5.3,6.3,7.3/rA:18BrBrOOOC3C3C3C3CC3C3HHHHHH/rB:;;;;;s6;s1s6;s3s7;s4s6;s5s9;s2s8s11;s7;s10;s10;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;; 0.000000 3.470205 0.000000 6.179389 5.307330 0.000000 3.456714 6.043398 5.796043 0.000000 5.436001 3.162774 2.702009 6.497332 0.000000 2.934176 4.300765 3.727850 2.504286 4.241343 0.000000 4.254051 4.773279 2.424794 3.478882 3.675556 1.416594 0.000000 1.963250 2.980257 4.216154 3.251393 3.768167 1.419338 2.437344 0.000000 4.787460 4.226540 1.391930 4.697537 2.375373 2.458728 1.403945 2.824225 0.000000 3.225570 5.554865 4.960775 1.473111 5.763257 1.523954 2.537309 2.577894 3.840924 0.000000 4.261324 2.881296 2.435373 5.134572 1.400352 2.845329 2.443109 2.448287 1.420664 4.368865 0.000000 2.936528 1.959490 3.719505 4.535397 2.500894 2.461203 2.815670 1.413879 2.448204 3.872465 1.411105 0.000000 5.115792 5.866143 2.639202 3.632284 4.527620 2.181659 1.093701 3.434646 2.152576 2.737451 3.426081 3.909193 0.000000 4.312857 6.424563 4.882005 2.044044 6.176843 2.157571 2.598847 3.462803 3.999986 1.100883 4.832657 4.615465 2.340503 0.000000 2.967451 5.671848 5.700114 2.131415 6.265853 2.173713 3.319413 2.837025 4.527315 1.109036 4.880186 4.190456 3.592037 1.796426 0.000000 6.577989 5.147199 0.993755 6.573993 2.166709 4.419251 3.244698 4.642991 1.960999 5.765012 2.449813 3.853869 3.604520 5.787657 6.457143 0.000000 2.781823 5.603235 6.231506 0.992259 6.524746 2.764973 3.951145 3.060009 5.017482 2.020415 5.184653 4.351618 4.325567 2.871644 2.360384 6.914598 0.000000 5.397786 2.569256 3.692428 6.933816 0.993022 4.746507 4.422276 3.990864 3.233191 6.260540 1.988900 2.592008 5.358778 6.802069 6.667571 3.136191 6.825174 0.000000 C7H6Br2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 291.88109999999995 AuxInfo=1/0/N:7,10,6,9,8,12,11,1,2,4,3,5/CRV:1.3,3.3,4.3,5.3,6.3,7.3/rA:18BrBrOOOC3C3C3C3CC3C3HHHHHH/rB:;;;;;s6;s1s6;s3s7;s4s6;s5s9;s2s8s11;s7;s10;s10;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;; 0.5430696 0.4616928 0.2552497 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= 3403 NPrTT= 16893 LenC2= 3267 LenP2D= 11634. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 134 RedAO= T EigKep= 3.40D-04 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 132 132 132 132 132 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -521.946799201966 -521.481865452632 0.464933749334 -521.896773062720 -0.414907610088 -522.096179242560 -0.199406179840 -522.135127226192 -0.038947983632 -522.135913406227 -0.000786180035 -522.139676428461 -0.003763022233 -522.139973332328 -0.000296903868 -522.140026767435 -0.000053435107 -522.140030188533 -0.000003421098 -522.140031071971 -0.000000883438 -522.140031177788 -0.000000105817 -522.140031184994 -0.000000007205 -522.140031185788 -0.000000000794 -522.140031185871 -0.000000000083 -522.140031185882 -0.000000000011 -522.140031186 16 5.020920474515e+02 -2.463857521638e+03 8.131925892896e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=42215201. IVT= 74546 IEndB= 74546 NGot= 4160749568 MDV= 4119764488 LenX= 4119764488 LenY= 4119746091 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160749250 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=42146307. 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 6.86D-15 1.75D-09 XBig12= 3.22D+02 1.13D+01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 6.86D-15 1.75D-09 XBig12= 8.86D+01 1.81D+00. 54 vectors produced by pass 2 Test12= 6.86D-15 1.75D-09 XBig12= 6.61D-01 1.24D-01. 54 vectors produced by pass 3 Test12= 6.86D-15 1.75D-09 XBig12= 1.17D-03 3.79D-03. 46 vectors produced by pass 4 Test12= 6.86D-15 1.75D-09 XBig12= 2.09D-07 3.75D-05. 11 vectors produced by pass 5 Test12= 6.86D-15 1.75D-09 XBig12= 2.86D-11 4.95D-07. 2 vectors produced by pass 6 Test12= 6.86D-15 1.75D-09 XBig12= 4.21D-15 6.16D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 275 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 120.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 153.767 4.384 156.129 2.043 -2.754 52.895 288.833 18.664 308.311 4.870 -5.596 78.845 (Enter /mnt/data/applications/G09/g09/l716.exe) PT472.400S 2017-06-13T08:19:12.000+02:00 -18.83070 -18.80906 -18.76313 -10.00435 -9.99350 -9.99341 -9.98536 -9.95910 -9.94460 -9.93027 -1.01549 -0.98468 -0.92950 -0.83285 -0.78286 -0.77068 -0.71553 -0.68829 -0.63947 -0.58886 -0.57019 -0.52713 -0.51650 -0.45966 -0.45654 -0.42891 -0.41311 -0.41116 -0.38949 -0.37687 -0.36619 -0.34870 -0.34513 -0.33846 -0.32595 -0.30391 -0.29778 -0.28211 -0.27499 -0.26940 -0.23411 -0.22542 -0.20854 -0.09640 -0.06279 -0.05806 -0.04670 -0.01144 0.02162 0.02867 0.03791 0.04549 0.05004 0.06658 0.07212 0.08210 0.09981 0.10894 0.12528 0.13710 0.15206 0.16087 0.17668 0.18613 0.20463 0.22094 0.24379 0.26236 0.27914 0.28801 0.30628 0.31760 0.33490 0.34007 0.34236 0.35140 0.36199 0.36840 0.37643 0.38218 0.40021 0.40461 0.41025 0.41663 0.42618 0.43297 0.44433 0.44789 0.46589 0.49609 0.51508 0.52262 0.56358 0.57919 0.60566 0.63936 0.66449 0.69156 0.69822 0.74723 0.74856 0.76730 0.78415 0.82636 0.84593 0.87373 0.89644 0.92712 0.94860 0.97735 0.99868 1.03253 1.05006 1.05619 1.08760 1.10651 1.13357 1.23592 1.33539 1.61337 1.68196 1.73469 7.57785 8.89878 22.21878 22.50301 22.53986 22.58601 22.62695 22.65806 22.77178 41.47632 41.48724 41.50772 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Br Br O O O C C C C C C C H H H H H H 0.041690 0.065601 -0.422384 -0.426178 -0.451926 0.625726 -0.559162 -0.394630 0.204289 -0.523333 0.250378 -0.260665 0.270357 0.236224 0.227140 0.391082 0.351736 0.374056 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Br Br O O O C C C C C C C 0.041690 0.065601 -0.031301 -0.074442 -0.077870 0.625726 -0.288805 -0.394630 0.204289 -0.059969 0.250378 -0.260665 0.00000 9.00555371e-01 -6.09866423e-01 -3.78255751e-01 1.53767060e+02 4.38403053e+00 1.56128984e+02 2.04257491e+00 -2.75403869e+00 5.28948303e+01 -9.9334 -4.6304 -0.2603 -0.0004 -0.0004 -0.0001 53.0003 76.6691 107.1808 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 52.9959 76.6659 107.1786 128.7108 132.7530 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