Gaussian 09 GINC-KIMIK2030 CBGUSER 000066144 EM64L-G09RevD.01 31-May-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 187.95569999999992 0 1 AuxInfo=1/0/N:6,5,9,8,7,1,4,3,2/CRV:4.3,5.3,7.1,8.1/rA:16BrOO1O1CCC3C3CHHHHHHH/rB:;;;s2;s5;s2s3;s4s7;s1s8;s5;s5;s6;s6;s6;s9;s9;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18034.inp" -scrdir="/scratch/" chk=000066144.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 000066144 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 79 16 16 16 12 12 12 12 12 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 3 4 5 5 5 6 6 6 7 8 9 9 9 5 7 7 8 6 10 11 12 13 14 8 9 15 16 1.9381 1.4305 1.3455 1.2157 1.2217 1.5138 1.0958 1.0959 1.0936 1.0951 1.0951 1.502 1.5017 1.0916 1.0915 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 2 2 2 6 6 10 5 5 5 12 12 13 2 2 3 4 4 7 1 1 1 8 8 15 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 7 6 10 11 10 11 11 12 13 14 13 14 14 3 8 8 7 9 9 8 15 16 15 16 16 115.1359 109.014 109.4853 109.4889 109.7565 109.7543 109.3281 110.9659 110.5987 110.6045 108.851 108.8443 106.862 129.9411 108.7981 121.2141 116.6237 127.2994 116.0732 109.29 107.2634 107.0972 110.5726 110.9855 111.478 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 5 5 2 2 2 10 10 10 11 11 11 2 2 3 3 4 4 4 7 7 7 2 2 2 2 2 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 8 8 5 5 5 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 9 9 6 10 11 3 8 12 13 14 12 13 14 12 13 14 4 9 4 9 1 15 16 1 15 16 -179.9986 -59.9204 59.9238 0.0001 177.4877 -179.9881 -59.0796 59.108 60.1012 -178.9903 -60.8026 -60.0744 60.8341 179.0217 -117.7385 61.6158 60.0093 -120.6363 -3.3299 -121.1825 114.5655 177.3957 59.5432 -64.7089 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 74 100 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2278 NPrTT= 11370 LenC2= 2208 LenP2D= 7943. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 105 RedAO= T EigKep= 3.16D-03 NBF= 105 NBsUse= 105 1.00D-06 EigRej= -1.00D+00 NBFU= 105 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00046 0.00185 0.00585 0.00736 0.02371 0.03064 0.04719 0.05025 0.05478 0.05589 0.05844 0.06898 0.07814 0.10858 0.13586 0.15346 0.15954 0.15997 0.16207 0.16328 0.17597 0.20716 0.21529 0.22973 0.23145 0.25123 0.25484 0.27307 0.30368 0.30780 0.32807 0.33673 0.34142 0.34186 0.34236 0.34419 0.34483 0.34933 0.35128 0.54402 0.92691 0.95900 RFO step: Lambda=-4.74666752D-09. 1 2 3 0.00130639 0.00000122 0.00000000 0.00000094 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 3.77890 2.84389 2.62934 2.35184 2.35219 2.87830 2.08758 2.08756 2.08820 2.08472 2.08471 2.94837 2.88136 2.08257 2.08308 2.02775 1.86811 1.87858 1.87883 1.97120 1.97123 1.89146 1.91028 1.94017 1.94013 1.88819 1.88828 1.89533 2.18088 1.92691 2.17539 2.08003 2.19513 2.00802 1.97854 1.87109 1.86992 1.92785 1.92662 1.88628 3.13673 -1.02273 1.01284 0.00045 -3.14040 3.14052 -1.05789 1.05568 1.07618 -3.12224 -1.00867 -1.07800 1.00677 3.12034 3.12019 -0.02262 -0.02066 3.11972 -0.00713 -2.10736 2.09072 3.13577 1.03554 -1.04957 0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00006 -0.00015 -0.00003 0.00002 0.00001 0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 0.00008 -0.00006 0.00003 -0.00002 0.00010 0.00004 0.00004 0.00005 -0.00002 -0.00002 -0.00008 -0.00002 0.00000 0.00001 0.00001 -0.00001 0.00003 0.00001 0.00000 0.00000 -0.00004 0.00000 0.00004 0.00000 -0.00009 0.00001 0.00003 0.00012 -0.00008 -0.00003 -0.00002 -0.00007 -0.00005 -0.00005 0.00008 0.00007 0.00010 0.00002 0.00001 0.00005 0.00016 0.00015 0.00019 0.00180 0.00190 0.00180 0.00190 0.00029 0.00039 0.00039 0.00019 0.00029 0.00029 0.00004 0.00001 0.00003 -0.00001 -0.00003 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00001 -0.00002 -0.00003 -0.00003 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00003 0.00004 -0.00001 0.00005 -0.00004 0.00003 -0.00003 0.00002 -0.00007 0.00002 0.00002 -0.00047 -0.00048 -0.00046 0.00004 -0.00004 0.00008 0.00006 0.00007 0.00010 0.00008 0.00009 0.00007 0.00005 0.00005 0.00025 0.00027 0.00017 0.00019 0.00048 0.00054 0.00054 0.00045 0.00051 0.00052 0.00010 -0.00014 0.00000 0.00001 -0.00002 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00008 -0.00008 0.00004 -0.00003 0.00007 0.00002 0.00002 0.00005 -0.00002 -0.00001 -0.00006 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00003 -0.00001 -0.00003 0.00004 -0.00005 0.00005 0.00000 0.00003 -0.00011 0.00003 -0.00004 0.00014 -0.00005 -0.00050 -0.00050 -0.00053 -0.00001 -0.00009 0.00015 0.00013 0.00017 0.00012 0.00009 0.00014 0.00022 0.00019 0.00024 0.00206 0.00218 0.00197 0.00209 0.00077 0.00093 0.00094 0.00064 0.00080 0.00081 3.77900 2.84376 2.62933 2.35184 2.35218 2.87830 2.08760 2.08757 2.08821 2.08473 2.08470 2.94845 2.88128 2.08261 2.08304 2.02782 1.86813 1.87861 1.87888 1.97118 1.97122 1.89140 1.91026 1.94016 1.94014 1.88818 1.88826 1.89536 2.18088 1.92688 2.17542 2.07999 2.19518 2.00801 1.97857 1.87098 1.86996 1.92781 1.92676 1.88623 3.13623 -1.02323 1.01231 0.00044 -3.14049 3.14068 -1.05777 1.05585 1.07630 -3.12214 -1.00853 -1.07777 1.00697 3.12058 3.12224 -0.02044 -0.01869 3.12181 -0.00635 -2.10643 2.09165 3.13642 1.03634 -1.04876 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000005 0.004284 0.001306 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.817937e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 2 2 3 4 5 5 5 6 6 6 7 8 9 9 9 5 7 7 8 6 10 11 12 13 14 8 9 15 16 1.9997 1.5049 1.3914 1.2445 1.2447 1.5231 1.1047 1.1047 1.105 1.1032 1.1032 1.5602 1.5247 1.102 1.1023 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 5 2 2 2 6 6 10 5 5 5 12 12 13 2 2 3 4 4 7 1 1 1 8 8 15 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 7 6 10 11 10 11 11 12 13 14 13 14 14 3 8 8 7 9 9 8 15 16 15 16 16 116.1816 107.0349 107.6348 107.649 112.9416 112.9432 108.3729 109.4508 111.1633 111.1612 108.1854 108.1902 108.5945 124.9554 110.4041 124.6405 119.177 125.7719 115.051 113.3618 107.2058 107.1388 110.4577 110.3872 108.0761 -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 7 7 7 5 5 2 2 2 10 10 10 11 11 11 2 2 3 3 4 4 4 7 7 2 2 2 2 2 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 8 5 5 5 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 9 6 10 11 3 8 12 13 14 12 13 14 12 13 14 4 9 4 9 1 15 16 1 15 179.7215 -58.5981 58.0313 0.0257 -179.9316 179.9388 -60.6129 60.4858 61.6606 -178.891 -57.7924 -61.7646 57.6838 178.7824 178.7736 -1.296 -1.1837 178.7466 -0.4084 -120.7428 119.7893 179.6666 59.3321 -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 0 187.95569999999992 AuxInfo=1/0/N:6,5,9,8,7,1,4,3,2/CRV:4.3,5.3,7.1,8.1/rA:16BrOO1O1CCC3C3CHHHHHHH/rB:;;;s2;s5;s2s3;s4s7;s1s8;s5;s5;s6;s6;s6;s9;s9;/rC:;;;;;;;;;;;;;;;; 0.000000 4.704366 0.000000 5.060935 2.321296 0.000000 3.008098 3.205592 2.884138 0.000000 6.114692 1.430514 2.757593 4.453266 0.000000 6.817999 2.397668 4.243505 5.519197 1.513751 0.000000 4.236680 1.345513 1.215650 2.322337 2.343489 3.639326 0.000000 2.816784 2.317102 2.372009 1.221688 3.649388 4.697776 1.502027 0.000000 1.938127 2.923273 3.482101 2.443558 4.278027 5.057730 2.548298 1.501673 0.000000 6.650240 2.071931 2.737005 4.534479 1.095795 2.147931 2.625817 3.983855 4.912088 0.000000 6.418153 2.072035 2.737109 4.928907 1.095874 2.147963 2.625931 4.011836 4.499267 1.787909 0.000000 7.880859 3.355019 4.880273 6.466795 2.161462 1.093552 4.482416 5.671383 6.082894 2.496812 2.496647 0.000000 6.570119 2.654956 4.663716 5.767689 2.158025 1.095086 3.927395 4.803146 4.827610 3.062455 2.496858 1.780151 0.000000 6.793937 2.655251 4.663835 5.440469 2.158072 1.095052 3.927630 4.780612 5.208949 2.496717 3.062529 1.780048 1.758987 0.000000 2.490711 3.319929 3.497658 3.148180 4.494313 5.362230 2.818878 2.144446 1.091603 5.198678 4.447138 6.306351 5.052448 5.715229 0.000000 2.488310 2.709248 3.972271 3.120700 4.017355 4.485070 2.863671 2.149538 1.091533 4.780846 4.341940 5.543319 4.113241 4.567583 1.804322 0.000000 2.5264434 0.4346252 0.3909978 -9.97538 -9.97172 -9.90876 -1.07177 -1.01257 -0.98832 -0.78722 -0.74674 -0.69108 -0.63179 -0.57007 -0.53436 -0.48734 -0.47661 -0.45936 -0.43439 -0.41862 -0.39415 -0.39033 -0.37653 -0.36872 -0.35958 -0.34159 -0.33200 -0.29185 -0.27848 -0.25224 -0.25072 -0.22960 -0.10942 -0.06489 -0.03495 0.03656 0.04298 0.05148 0.06254 0.07093 0.09553 0.12185 0.12650 0.14694 0.15008 0.16041 0.16799 0.17077 0.17917 0.21430 0.22691 0.23603 0.25321 0.25581 0.26568 0.28228 0.28500 0.30628 0.32936 0.34728 0.36942 0.37707 0.41098 0.42236 0.44637 0.45885 0.46293 0.48120 0.51705 0.53297 0.59183 0.62350 0.67745 0.69590 0.72637 0.75270 0.80020 0.80510 0.83009 0.85249 0.89104 0.91436 0.93340 0.98194 1.04678 1.06437 1.07261 1.11655 1.15198 1.17836 1.24778 1.57581 1.65547 1.70534 6.78069 22.31692 22.47034 22.52394 22.56942 22.60807 41.46692 41.49024 41.51085 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 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 -18.84444 -18.79750 -18.79372 -10.05337 -10.02515 -9.97538 -9.97172 -9.90876 -1.07177 -1.01257 -0.98832 -0.78722 -0.74674 -0.69108 -0.63179 -0.57007 -0.53436 -0.48734 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-0.00188 -0.05935 -0.07187 -0.06390 -0.04042 -0.11904 -0.01046 0.16947 -0.07819 -0.05553 -0.07086 0.00034 -0.02580 0.02995 -0.12054 0.00918 -0.00703 0.01629 0.02963 0.08585 0.01940 0.02201 -0.08264 0.04473 -0.04880 -0.03285 0.00422 0.00586 -0.00887 0.02460 -0.01145 -0.04801 -0.06173 0.00018 -0.01476 -0.05546 0.00118 0.11514 -0.00304 0.02331 0.00028 -0.00938 0.05031 0.04238 0.04512 -0.02863 -0.04679 0.00759 0.08754 -0.06247 -0.00395 -0.00173 0.08963 -0.01252 0.02315 0.03292 0.02434 -0.03617 -0.09152 -0.02639 -0.19461 -0.10251 -0.11983 -0.08387 -0.02543 -0.06417 -0.25643 -0.00210 -0.04350 0.10627 0.33419 0.20521 0.24633 0.27628 0.05435 -0.23127 0.26089 0.86284 -0.90635 -0.41619 0.06786 0.00603 0.03079 -0.15426 0.07745 0.02292 -0.00089 -0.00987 0.00749 0.00040 -0.00125 -0.00577 0.00365 -0.00054 0.00014 0.00023 0.00037 0.00069 -0.00033 0.00365 0.00005 -0.00213 -0.02001 -0.00352 -0.01399 -0.00352 -0.00515 -0.01300 -0.02117 -0.00954 -0.04646 -0.01571 0.07605 -0.00691 -0.02983 -0.04361 -0.00829 -0.01031 0.03954 -0.08148 0.00600 0.01896 0.02689 0.00378 0.14947 0.01970 0.01049 -0.15393 0.21057 -0.20397 -0.49177 0.25275 0.06569 0.02062 0.31704 -0.10083 -0.97004 -0.88606 0.13150 -0.05673 -0.77686 0.15852 1.67207 0.22385 0.39908 -0.49030 -0.33294 0.49447 0.47743 0.67281 -0.54856 -0.22475 -0.16802 0.90959 -0.47921 0.34242 0.64910 0.40725 0.13718 0.25581 0.08335 0.08967 -0.25515 0.02259 -0.34058 -0.28754 0.07677 0.02505 0.37658 0.57690 0.07842 0.03470 -0.06313 0.50392 -0.47907 -0.76547 -0.84248 -1.21188 -0.37680 0.05185 0.32885 -0.64807 -2.03731 0.96651 1.05555 -0.12180 -0.07357 -0.19672 0.41921 -0.04158 -0.08739 -0.00098 0.09335 -0.10469 -0.00621 0.00853 0.02315 -0.02810 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 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 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 1.21355 0.76953 0.94661 1.36690 1.34416 0.17422 0.53852 0.51349 0.02187 0.02223 0.02133 1.13232 0.85930 0.95176 0.86619 1.02861 1.18517 1.24511 0.15799 0.34992 0.44338 1.13252 0.85914 0.98118 0.84035 1.30146 1.07020 1.01630 0.41381 0.22273 0.33561 1.13256 0.85907 0.98612 0.85843 1.25006 1.11199 1.00531 0.34748 0.31047 0.25304 1.17431 0.81426 0.74966 0.58105 0.69075 0.95426 0.98048 0.00807 0.10505 0.17967 1.17418 0.81434 0.72651 0.67571 0.91786 0.88581 0.93687 0.18621 0.14462 0.21677 1.17447 0.81393 0.80915 0.20769 0.90330 0.84167 0.76870 0.06713 0.08008 0.15839 1.17454 0.81378 0.80056 0.30034 0.89243 0.82393 0.78196 0.09544 0.05845 0.07174 1.17431 0.81410 0.72633 0.83890 0.78268 0.93598 0.95179 0.13010 0.19994 0.24577 0.51623 0.24513 0.51721 0.25030 0.51078 0.26565 0.51239 0.25970 0.51190 0.25219 0.50639 0.18391 0.50369 0.17053 -4.2935 -3.0386 -1.6553 5.5143 -60.6360 -68.1887 -61.7744 0.8810 -3.7248 0.9314 2.8970 -4.6557 1.7587 0.8810 -3.7248 0.9314 -127.0867 32.1651 1.0314 -29.6709 13.4086 -0.0042 -29.9667 12.1053 4.5697 -5.1954 -2094.4803 -502.8162 -146.4437 107.0693 33.0796 113.5550 3.8955 12.5990 -5.6554 -459.1955 -396.6521 -110.4271 -11.2620 2.0937 32.2912 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 187.95569999999992 AuxInfo=1/0/N:6,5,9,8,7,1,4,3,2/CRV:4.3,5.3,7.1,8.1/rA:16BrOO1O1CCC3C3CHHHHHHH/rB:;;;s2;s5;s2s3;s4s7;s1s8;s5;s5;s6;s6;s6;s9;s9;/rC:;;;;;;;;;;;;;;;; 0.000000 4.689804 0.000000 5.443666 2.338604 0.000000 3.155336 3.570628 2.875224 0.000000 6.188476 1.504922 2.788084 4.866244 0.000000 6.685425 2.434694 4.273096 6.005198 1.523131 0.000000 4.407698 1.391385 1.244538 2.424278 2.459369 3.727737 0.000000 2.956657 2.425674 2.488091 1.244728 3.829956 4.841891 1.560210 0.000000 1.999709 2.692196 3.777772 2.468415 4.188987 4.752000 2.602634 1.524749 0.000000 6.645255 2.119538 2.728267 5.056087 1.104699 2.202729 2.705033 4.141463 4.678943 0.000000 6.649909 2.119717 2.721143 5.043672 1.104690 2.202742 2.701161 4.138610 4.690609 1.791649 0.000000 7.785435 3.404816 4.916430 6.948519 2.159156 1.105030 4.586169 5.830419 5.840267 2.550408 2.551091 0.000000 6.490028 2.693772 4.693785 6.119833 2.179501 1.103188 4.010576 4.932390 4.652145 3.117391 2.550765 1.788584 0.000000 6.483637 2.692675 4.697583 6.129021 2.179466 1.103179 4.012426 4.933632 4.638841 2.551365 3.117356 1.788631 1.791693 0.000000 2.552864 2.609359 4.055525 3.179438 3.998242 4.364959 2.860586 2.171170 1.102047 4.718512 4.387304 5.450345 4.028644 4.385476 0.000000 2.552079 2.640109 4.049604 3.174095 4.024758 4.408535 2.865787 2.170480 1.102316 4.385709 4.754874 5.488823 4.455676 4.057712 1.784227 0.000000 2.1031530 0.4401526 0.3665430 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= 104 104 104 104 104 MxSgAt= 16 MxSgA2= 16. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2278 NPrTT= 11370 LenC2= 2207 LenP2D= 7916. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 105 RedAO= T EigKep= 3.10D-03 NBF= 105 NBsUse= 105 1.00D-06 EigRej= -1.00D+00 NBFU= 105 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= 103 104 104 104 104 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 1 1 -433.005911696285 -432.862928551638 0.142983144647 -433.162404185386 -0.299475633748 -433.178831130621 -0.016426945234 -433.228574633999 -0.049743503378 -433.235585721917 -0.007011087918 -433.236560776937 -0.000975055020 -433.236601849288 -0.000041072351 -433.236606084429 -0.000004235141 -433.236606232509 -0.000000148080 -433.236606251578 -0.000000019069 -433.236606252072 -0.000000000494 -433.236606252129 -0.000000000057 -433.236606252139 -0.000000000010 -433.236606252 14 4.231978114403e+02 -1.854759495284e+03 5.756717170831e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=16471774. IVT= 52917 IEndB= 52917 NGot= 939524096 MDV= 923983785 LenX= 923983785 LenY= 923972319 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= 5565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -1.68919114e+00 -1.19549580e+00 -6.51229136e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 35 8 8 8 6 6 6 6 6 1 1 1 1 1 1 1 0.025366954 -0.008771449 0.002825173 0.003090600 -0.020197746 0.004858623 -0.024593963 0.042819472 -0.018561311 0.027927099 0.020450036 0.028865833 -0.039128962 -0.000594083 -0.001918864 0.005505845 -0.006773405 0.003085602 0.033090467 -0.019159587 0.004560277 -0.015382919 -0.014421913 -0.012203209 0.001774642 0.002135837 0.001651040 -0.000258575 0.007545908 0.000743412 0.000328261 0.005421495 -0.005576231 -0.005787655 0.001705047 -0.001112208 -0.000094997 -0.004862713 -0.004517255 -0.000893557 -0.000692077 0.006327990 -0.003907354 -0.000676011 -0.007708659 -0.007035885 -0.003928810 -0.001320214 0.042819472 0.014487382 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -433.252181066187 -433.252198607127 -0.000017540940 -433.252198667790 -0.000000060664 -433.252198661576 0.000000006214 -433.252198736401 -0.000000074825 -433.252198739593 -0.000000003192 -433.252198739584 0.000000000009 -433.252198739641 -0.000000000057 -433.252198739645 -0.000000000003 -433.252198740 9 4.224802817189e+02 -1.834989740867e+03 5.663404611285e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=16470506. IVT= 52917 IEndB= 52917 NGot= 939524096 MDV= 923983785 LenX= 923983785 LenY= 923972319 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= 5565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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0.00794 -0.02384 0.00841 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 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 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 1.21492 0.77096 0.92501 1.35119 1.36921 0.17290 0.53911 0.55584 0.02047 0.02361 0.02306 1.13243 0.85925 0.95332 0.89298 1.01089 1.15627 1.24177 0.20636 0.34641 0.47127 1.13258 0.85908 0.98423 0.85414 1.28164 1.08791 0.99153 0.39888 0.23583 0.35874 1.13261 0.85902 0.98924 0.86683 1.22355 1.21241 0.90845 0.30514 0.29563 0.31869 1.17446 0.81420 0.75267 0.60664 0.64476 0.94222 0.98247 0.02733 0.08584 0.19947 1.17421 0.81437 0.72594 0.68540 0.91664 0.86893 0.93881 0.19186 0.12818 0.22424 1.17465 0.81396 0.80960 0.26699 0.88323 0.82208 0.73664 0.05714 0.06758 0.16845 1.17466 0.81387 0.79840 0.34847 0.87623 0.89982 0.67321 0.07682 0.00153 0.14628 1.17439 0.81409 0.72443 0.85702 0.75638 0.89434 0.97281 0.13613 0.13360 0.27938 0.51185 0.24777 0.51178 0.24770 0.50603 0.27197 0.50830 0.25896 0.50831 0.25910 0.50068 0.19093 0.50072 0.19171 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Br O O O C C C C C H H H H H H H 0.033726 -0.270958 -0.184567 -0.111578 -0.230052 -0.668588 0.199682 0.190710 -0.742563 0.240385 0.240515 0.222005 0.232739 0.232594 0.308382 0.307568 0.00000 -1.95738225e+00 -1.39127008e+00 7.29436505e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.9752 -3.5363 0.1854 6.1067 -62.8649 -71.1729 -59.6604 0.2995 0.8408 0.1935 1.7012 -6.6068 4.9057 0.2995 0.8408 0.1935 -139.7090 23.2029 25.7657 -34.8687 6.1238 10.7247 -30.7939 14.9059 9.6671 0.3954 -2101.7732 -697.4012 -93.7513 110.5111 55.7249 134.1704 -14.3060 55.6790 -15.1442 -494.6829 -385.9302 -117.6150 -3.1818 20.3028 42.4950 0 -433.2521987 3.77E-9 1.003E-5 1.2647812,-4.9120153,3.6472341,0.2226869,0.6251374,0.1438992 C01 [X(C5H7Br1O3)] -1.9573823 -1.3912701 0.0729437 @ 0.000009271 -0.000008547 -0.000003193 -0.000023057 -0.000002937 0.000008136 -0.000001295 -0.000003123 -0.000002737 -0.000015136 -0.000009960 -0.000008652 0.000020192 -0.000008134 -0.000005330 0.000005161 0.000001848 0.000005005 -0.000000887 0.000017888 -0.000001223 0.000032156 -0.000014006 -0.000007912 -0.000015703 0.000018453 0.000022574 0.000000090 0.000003928 0.000003926 -0.000001801 0.000004334 0.000003007 -0.000001879 0.000003269 0.000001946 -0.000002365 0.000001009 0.000001501 -0.000003147 0.000004205 0.000002857 0.000000867 -0.000003815 -0.000009228 -0.000002467 -0.000004413 -0.000010678 187.95569999999992 AuxInfo=1/0/N:6,5,9,8,7,1,4,3,2/CRV:4.3,5.3,7.1,8.1/rA:16BrOO1O1CCC3C3CHHHHHHH/rB:;;;s2;s5;s2s3;s4s7;s1s8;s5;s5;s6;s6;s6;s9;s9;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000066144 EM64L-G09RevD.01 31-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C5H7BrO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 187.95569999999992 0 1 AuxInfo=1/0/N:6,5,9,8,7,1,4,3,2/CRV:4.3,5.3,7.1,8.1/rA:16BrOO1O1CCC3C3CHHHHHHH/rB:;;;s2;s5;s2s3;s4s7;s1s8;s5;s5;s6;s6;s6;s9;s9;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30255.inp" -scrdir="/scratch/" chk=000066144-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 000066144 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 79 16 16 16 12 12 12 12 12 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000144 0.000040 0.033836 0.012100 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.851060e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 412.9167732050 105 239 105 34 34 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 187.95569999999992 AuxInfo=1/0/N:6,5,9,8,7,1,4,3,2/CRV:4.3,5.3,7.1,8.1/rA:16BrOO1O1CCC3C3CHHHHHHH/rB:;;;s2;s5;s2s3;s4s7;s1s8;s5;s5;s6;s6;s6;s9;s9;/rC:;;;;;;;;;;;;;;;; 0.000000 4.689804 0.000000 5.443667 2.338604 0.000000 3.155336 3.570628 2.875224 0.000000 6.188477 1.504922 2.788085 4.866245 0.000000 6.685425 2.434694 4.273096 6.005199 1.523131 0.000000 4.407698 1.391385 1.244539 2.424279 2.459369 3.727737 0.000000 2.956657 2.425674 2.488092 1.244728 3.829957 4.841892 1.560210 0.000000 1.999710 2.692196 3.777772 2.468416 4.188987 4.752000 2.602634 1.524749 0.000000 6.645255 2.119538 2.728267 5.056086 1.104699 2.202730 2.705032 4.141463 4.678943 0.000000 6.649910 2.119717 2.721143 5.043671 1.104690 2.202742 2.701160 4.138610 4.690609 1.791649 0.000000 7.785435 3.404815 4.916430 6.948519 2.159155 1.105029 4.586169 5.830419 5.840267 2.550408 2.551091 0.000000 6.490029 2.693773 4.693786 6.119833 2.179500 1.103187 4.010576 4.932391 4.652145 3.117391 2.550766 1.788583 0.000000 6.483637 2.692675 4.697583 6.129021 2.179466 1.103179 4.012425 4.933632 4.638840 2.551366 3.117356 1.788630 1.791692 0.000000 2.552864 2.609360 4.055525 3.179439 3.998242 4.364959 2.860586 2.171169 1.102046 4.718512 4.387305 5.450345 4.028644 4.385476 0.000000 2.552079 2.640109 4.049604 3.174095 4.024758 4.408535 2.865787 2.170480 1.102316 4.385709 4.754874 5.488823 4.455677 4.057712 1.784227 0.000000 C5H7BrO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 187.95569999999992 AuxInfo=1/0/N:6,5,9,8,7,1,4,3,2/CRV:4.3,5.3,7.1,8.1/rA:16BrOO1O1CCC3C3CHHHHHHH/rB:;;;s2;s5;s2s3;s4s7;s1s8;s5;s5;s6;s6;s6;s9;s9;/rC:;;;;;;;;;;;;;;;; 2.1031524 0.4401525 0.3665429 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= 2278 NPrTT= 11370 LenC2= 2207 LenP2D= 7916. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 105 RedAO= T EigKep= 3.10D-03 NBF= 105 NBsUse= 105 1.00D-06 EigRej= -1.00D+00 NBFU= 105 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= 104 104 104 104 104 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 1 1 -433.012505865786 -432.753606071496 0.258899794291 -433.073783428338 -0.320177356842 -433.231104960840 -0.157321532503 -433.228939309836 0.002165651004 -433.246010749909 -0.017071440073 -433.252064518762 -0.006053768853 -433.252176671117 -0.000112152355 -433.252195790045 -0.000019118928 -433.252196027907 -0.000000237862 -433.252196046492 -0.000000018584 -433.252196047868 -0.000000001376 -433.252196048017 -0.000000000149 -433.252196048016 0.000000000000 -433.252196048023 -0.000000000007 -433.252196048 15 4.224802361438e+02 -1.834989471962e+03 5.663402665651e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=16470678. IVT= 53089 IEndB= 53089 NGot= 939524096 MDV= 923983613 LenX= 923983613 LenY= 923972147 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= 5565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 16. Will process 17 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523827 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=16460884. 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= 5565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 50 vectors produced by pass 0 Test12= 4.73D-15 1.96D-09 XBig12= 1.41D+02 5.82D+00. AX will form 50 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 4.73D-15 1.96D-09 XBig12= 1.14D+02 2.64D+00. 48 vectors produced by pass 2 Test12= 4.73D-15 1.96D-09 XBig12= 4.07D-01 1.02D-01. 48 vectors produced by pass 3 Test12= 4.73D-15 1.96D-09 XBig12= 2.06D-04 2.28D-03. 32 vectors produced by pass 4 Test12= 4.73D-15 1.96D-09 XBig12= 4.48D-08 3.01D-05. 6 vectors produced by pass 5 Test12= 4.73D-15 1.96D-09 XBig12= 4.55D-12 3.05D-07. 2 vectors produced by pass 6 Test12= 4.73D-15 1.96D-09 XBig12= 3.76D-16 2.90D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 234 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 78.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 114.486 2.389 77.458 -0.282 -0.120 43.996 174.229 3.740 153.393 -0.879 -0.349 66.840 (Enter /mnt/data/applications/G09/g09/l716.exe) PT338.400S 2017-05-31T01:07:18.000+02:00 -18.84034 -18.80362 -18.79626 -10.05889 -10.03625 -9.98324 -9.97627 -9.91722 -1.04211 -0.99953 -0.96412 -0.77219 -0.73569 -0.68761 -0.62069 -0.57146 -0.51863 -0.47794 -0.46811 -0.44423 -0.43343 -0.40310 -0.40105 -0.38636 -0.37278 -0.36532 -0.35854 -0.33991 -0.33574 -0.28907 -0.26945 -0.25223 -0.25181 -0.23894 -0.14001 -0.06421 -0.02561 0.02367 0.03313 0.04464 0.05175 0.07140 0.08673 0.11773 0.12478 0.13057 0.14099 0.15578 0.16361 0.16812 0.17501 0.18322 0.21710 0.22721 0.24276 0.24985 0.25780 0.27104 0.27896 0.31043 0.32517 0.33716 0.34802 0.39116 0.40076 0.42158 0.42197 0.45292 0.45694 0.47489 0.50107 0.51081 0.57826 0.63230 0.65191 0.73378 0.74543 0.76692 0.77954 0.80679 0.81105 0.84439 0.89171 0.92348 0.95956 0.99862 1.03950 1.05382 1.05633 1.05904 1.08499 1.22819 1.27545 1.61610 1.63051 1.69881 6.61315 22.29939 22.45971 22.49941 22.56007 22.59457 41.46750 41.48975 41.50958 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Br O O O C C C C C H H H H H H H 0.033696 -0.270953 -0.184532 -0.111577 -0.230014 -0.668554 0.199586 0.190684 -0.742478 0.240386 0.240516 0.221997 0.232731 0.232588 0.308365 0.307557 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 Br O O O C C C C C 0.033696 -0.270953 -0.184532 -0.111577 0.250888 0.018762 0.199586 0.190684 -0.126555 0.00000 -1.63014861e+00 -1.76482723e+00 1.91969303e-02 1.14485749e+02 2.38851692e+00 7.74582479e+01 -2.82315101e-01 -1.19823791e-01 4.39960810e+01 -7.1581 -2.6390 -0.0009 -0.0008 -0.0004 6.0593 14.3991 47.3673 49.4231 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.7246 47.3239 49.3646 81.8245 129.7767 169.3323 221.3273 242.0140 329.4042 347.8394 409.7112 433.1699 641.6335 646.6934 708.4045 791.8313 797.7749 841.4748 864.3556 1016.2667 1019.3747 1111.7939 1118.1858 1127.1057 1134.8321 1238.7719 1252.5228 1354.0403 1395.5409 1404.2414 1465.1208 1471.2682 1484.0368 1638.7468 1658.6608 2998.9344 3015.5871 3046.7023 3076.2138 3095.4373 3111.2091 3117.7774 3.8567 3.5723 2.9664 4.9367 2.3291 12.1061 6.1490 1.2554 5.3012 7.3791 3.6907 5.6210 3.4182 6.2879 7.1639 4.8299 1.1028 5.8307 2.1369 2.4508 3.6545 2.6104 1.1517 4.5883 1.4541 1.4397 1.1324 1.3402 1.0963 1.2532 1.0396 1.0672 1.0637 11.8962 11.2261 1.0361 1.0582 1.0578 1.1068 1.0984 1.1032 1.1047 0.0004 0.0047 0.0043 0.0195 0.0231 0.2045 0.1775 0.0433 0.3389 0.5260 0.3650 0.6214 0.8291 1.5494 2.1182 1.7843 0.4135 2.4325 0.9406 1.4914 2.2374 1.9011 0.8484 3.4343 1.1034 1.3017 1.0467 1.4477 1.2579 1.4560 1.3148 1.3611 1.3802 18.8227 18.1967 5.4899 5.6698 5.7852 6.1708 6.2011 6.2914 6.3266 3.3245 3.8927 0.0279 0.1512 3.2687 1.0020 3.3961 0.3767 7.4008 4.6992 5.7260 5.4894 17.3863 68.8076 0.0751 6.4880 3.7164 19.0065 6.0687 132.1870 33.9083 49.6243 3.4038 184.9847 5.3854 30.1332 0.1392 8.3930 48.6960 19.8713 14.2351 4.8560 13.9431 227.2028 33.7364 15.4071 13.1739 12.6795 4.0524 24.4368 38.9561 0.0031 35 8 8 8 6 6 6 6 6 1 1 1 1 1 1 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.18 0.00 0.00 0.31 0.00 0.00 -0.08 0.00 0.00 0.19 0.00 0.00 -0.06 0.00 0.00 0.05 0.00 0.00 -0.19 -0.06 0.18 -0.21 0.06 -0.18 -0.21 0.00 0.00 0.12 0.08 -0.19 0.33 -0.08 0.18 0.33 0.08 0.18 -0.34 -0.09 -0.20 -0.33 0.00 0.00 0.07 0.00 0.00 -0.09 0.00 0.00 0.17 0.00 0.00 -0.11 0.00 0.00 0.06 -0.01 0.00 0.05 0.00 0.00 0.00 0.00 0.00 -0.14 0.00 -0.01 -0.33 0.09 -0.03 0.12 -0.09 0.03 0.12 -0.01 0.00 0.16 -0.10 0.03 0.00 0.08 -0.03 0.00 0.18 0.20 -0.54 -0.19 -0.22 -0.52 0.00 0.00 -0.01 0.00 0.00 -0.18 0.00 0.00 0.19 0.00 0.00 -0.05 0.00 0.00 -0.22 0.00 0.00 0.15 0.00 0.00 0.03 0.00 0.00 0.01 0.00 0.00 0.10 -0.05 0.24 -0.38 0.05 -0.24 -0.38 0.00 0.00 0.08 0.08 -0.25 0.33 -0.08 0.24 0.34 -0.05 -0.07 0.17 0.05 0.08 0.16 0.08 0.08 0.00 -0.08 -0.10 0.00 0.05 -0.10 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