Gaussian 09 GINC-KIMIK2069 CBGUSER 000228432 EM64L-G09RevD.01 6-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 199.9663999999999 0 1 AuxInfo=1/0/N:8,9,6,10,7,5,1,3,4,2/E:(1,2)/CRV:3.3,5.3,8.1,9.1/rA:17BrOO1O1CC3C3CCCHHHHHHH/rB:;;;;s3s5;s2s4s5;s5;s5;s1s2s6;s8;s8;s8;s9;s9;s9;s10;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6010.inp" -scrdir="/scratch/" chk=000228432.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000228432 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 79 16 16 16 12 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 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 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 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 1 2 2 3 4 5 5 5 5 6 8 8 8 9 9 9 10 10 7 10 6 7 6 7 8 9 10 11 12 13 14 15 16 17 1.9716 1.4249 1.42 1.1928 1.1905 1.542 1.5333 1.5222 1.5244 1.5455 1.1006 1.1001 1.0976 1.0998 1.0997 1.0998 1.1077 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 7 6 6 6 7 7 8 3 3 5 2 2 4 5 5 5 11 11 12 5 5 5 14 14 15 1 1 1 2 2 6 2 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 7 8 9 8 9 9 5 10 10 4 5 5 11 12 13 12 13 13 14 15 16 15 16 16 2 6 17 6 17 17 111.7517 103.9306 110.6185 109.3478 109.8153 109.6098 113.1181 128.5291 125.34 106.1297 117.1951 109.347 133.427 110.9559 111.2854 112.645 107.225 107.2325 107.227 111.1604 112.412 111.2819 107.2883 107.1296 107.3016 111.0562 106.9479 108.5782 106.8289 106.9294 116.5142 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 10 10 7 7 7 7 7 8 8 9 9 6 6 8 8 9 9 6 6 6 7 7 7 9 9 9 6 6 6 7 7 7 8 8 8 3 3 3 5 5 5 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 10 10 10 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 4 5 1 6 17 3 10 3 10 3 10 2 4 2 4 2 4 11 12 13 11 12 13 11 12 13 14 15 16 14 15 16 14 15 16 1 2 17 1 2 17 174.9241 -6.8274 -102.9951 13.2863 138.7078 -169.535 10.0816 -51.7284 127.8882 73.4916 -106.8917 -2.6019 175.2529 -120.9628 56.892 114.1886 -67.9565 61.8866 -178.8044 -58.3455 176.0274 -64.6636 55.7953 -61.1726 58.1364 178.5953 -64.1947 56.0929 176.4832 -177.521 -57.2335 63.1569 59.565 179.8525 -59.7571 -75.7491 165.2664 45.8681 104.6186 -14.3659 -133.7642 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 99 102 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2701 NPrTT= 13582 LenC2= 2644 LenP2D= 9871. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 115 RedAO= T EigKep= 2.67D-03 NBF= 115 NBsUse= 115 1.00D-06 EigRej= -1.00D+00 NBFU= 115 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00314 0.00443 0.00472 0.00833 0.02101 0.03125 0.04540 0.05046 0.05586 0.05606 0.05847 0.05886 0.06204 0.07841 0.08777 0.10740 0.13217 0.13411 0.15808 0.15998 0.16016 0.16036 0.16047 0.16095 0.16418 0.18301 0.24122 0.24555 0.25408 0.26031 0.27988 0.29325 0.30088 0.30867 0.32929 0.33629 0.33672 0.33701 0.33712 0.33842 0.34200 0.39766 0.42512 0.87279 1.06495 RFO step: Lambda=-1.89973105D-06. 1 2 0.00099212 0.00000097 0.00000332 0.00000318 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 3.87732 2.75672 2.71781 2.35363 2.32348 2.90152 2.89720 2.93311 2.94722 2.91140 2.08432 2.08390 2.08581 2.08477 2.08462 2.08513 2.07437 1.92388 1.80814 1.94316 1.92585 1.92778 1.92529 1.93041 2.21947 2.18600 1.87717 2.09673 1.91473 2.27097 1.90383 1.91320 1.95450 1.90934 1.89086 1.89161 1.90281 1.95570 1.90652 1.89548 1.90603 1.89680 1.93740 1.88036 1.82193 1.86117 1.93694 2.02597 3.04913 -0.13040 -1.79808 0.24546 2.46725 -2.92213 0.18525 -0.85016 2.25722 1.30032 -1.87549 -0.04155 3.05714 -2.12411 0.97457 2.01957 -1.16492 1.07151 -3.12145 -1.02137 3.07033 -1.12263 0.97745 -1.07636 1.01386 3.11395 -1.11111 0.98761 3.09048 -3.09846 -0.99974 1.10313 1.04677 -3.13769 -1.03482 -1.36271 2.83947 0.67153 1.81227 -0.26874 -2.43667 0.00032 0.00063 -0.00011 0.00045 0.00010 0.00009 0.00014 0.00008 0.00010 0.00026 0.00008 0.00008 0.00012 0.00009 0.00009 0.00009 -0.00012 -0.00007 0.00002 -0.00002 0.00001 0.00002 -0.00001 -0.00002 -0.00024 0.00020 0.00003 0.00011 -0.00005 -0.00006 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00004 0.00001 0.00002 0.00003 0.00008 -0.00015 -0.00005 0.00008 -0.00001 0.00005 0.00003 0.00001 0.00005 -0.00004 0.00007 0.00000 -0.00003 0.00002 -0.00001 -0.00001 -0.00004 0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00003 -0.00003 -0.00011 0.00008 0.00002 -0.00007 0.00030 0.00010 0.00015 0.00052 0.00042 -0.00030 -0.00022 0.00028 0.00025 -0.00030 -0.00003 -0.00002 0.00000 -0.00003 -0.00001 -0.00001 -0.00004 -0.00033 -0.00013 0.00013 0.00008 0.00006 0.00010 -0.00022 -0.00006 -0.00018 0.00017 0.00009 0.00022 -0.00037 -0.00034 -0.00024 -0.00012 0.00036 0.00019 0.00016 -0.00036 -0.00009 -0.00026 0.00021 0.00033 0.00019 -0.00019 0.00023 -0.00045 0.00004 0.00047 -0.00013 0.00035 -0.00010 -0.00014 0.00006 0.00024 0.00112 -0.00003 0.00117 0.00002 0.00104 -0.00011 0.00011 -0.00039 0.00001 -0.00049 0.00018 -0.00032 -0.00004 0.00005 0.00002 -0.00010 -0.00001 -0.00004 -0.00008 0.00001 -0.00002 0.00013 0.00010 0.00010 0.00019 0.00016 0.00016 0.00019 0.00016 0.00016 -0.00125 -0.00117 -0.00174 -0.00014 -0.00006 -0.00063 0.00216 0.00145 -0.00052 0.00010 -0.00036 0.00007 0.00048 0.00014 0.00036 0.00027 0.00017 0.00015 0.00025 0.00018 0.00016 0.00017 -0.00031 -0.00024 0.00026 -0.00014 0.00020 0.00008 0.00002 -0.00038 -0.00055 0.00079 -0.00024 0.00008 -0.00044 0.00034 0.00013 0.00000 0.00011 -0.00021 -0.00010 0.00006 0.00006 -0.00004 -0.00015 -0.00001 -0.00004 0.00019 0.00026 -0.00138 -0.00081 0.00038 0.00030 0.00116 -0.00053 -0.00099 0.00243 0.00114 0.00308 0.00044 0.00019 0.00061 0.00037 0.00018 -0.00006 0.00043 -0.00010 0.00040 -0.00013 0.00081 0.00028 -0.00013 -0.00030 -0.00016 0.00016 -0.00002 0.00013 -0.00002 -0.00020 -0.00005 -0.00030 -0.00030 -0.00020 -0.00074 -0.00073 -0.00063 -0.00060 -0.00059 -0.00049 -0.00135 -0.00114 -0.00264 -0.00108 -0.00087 -0.00237 0.00246 0.00155 -0.00036 0.00063 0.00006 -0.00023 0.00026 0.00041 0.00061 -0.00003 0.00014 0.00013 0.00025 0.00016 0.00015 0.00016 -0.00036 -0.00058 0.00013 -0.00001 0.00028 0.00014 0.00012 -0.00059 -0.00060 0.00061 -0.00006 0.00018 -0.00021 -0.00001 -0.00021 -0.00024 0.00000 0.00015 0.00009 0.00022 -0.00030 -0.00014 -0.00042 0.00021 0.00029 0.00037 0.00007 -0.00115 -0.00126 0.00043 0.00077 0.00103 -0.00018 -0.00109 0.00229 0.00120 0.00333 0.00155 0.00016 0.00178 0.00040 0.00121 -0.00017 0.00054 -0.00049 0.00041 -0.00061 0.00099 -0.00004 -0.00017 -0.00026 -0.00014 0.00006 -0.00002 0.00009 -0.00010 -0.00019 -0.00007 -0.00017 -0.00020 -0.00010 -0.00055 -0.00058 -0.00048 -0.00040 -0.00043 -0.00033 -0.00260 -0.00231 -0.00438 -0.00122 -0.00093 -0.00300 3.87978 2.75827 2.71745 2.35425 2.32354 2.90129 2.89746 2.93352 2.94784 2.91137 2.08446 2.08403 2.08606 2.08492 2.08477 2.08529 2.07401 1.92331 1.80826 1.94315 1.92613 1.92792 1.92541 1.92982 2.21887 2.18662 1.87711 2.09691 1.91452 2.27096 1.90363 1.91296 1.95449 1.90949 1.89095 1.89183 1.90251 1.95556 1.90610 1.89568 1.90632 1.89717 1.93747 1.87922 1.82067 1.86160 1.93771 2.02700 3.04895 -0.13148 -1.79579 0.24666 2.47058 -2.92058 0.18541 -0.84838 2.25762 1.30153 -1.87566 -0.04102 3.05665 -2.12370 0.97396 2.02056 -1.16496 1.07134 -3.12171 -1.02151 3.07039 -1.12266 0.97754 -1.07646 1.01368 3.11388 -1.11128 0.98741 3.09038 -3.09901 -1.00032 1.10265 1.04637 -3.13812 -1.03515 -1.36532 2.83715 0.66715 1.81105 -0.26967 -2.43968 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000628 0.000112 0.003740 0.000992 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.062068e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 2 2 3 4 5 5 5 5 6 8 8 8 9 9 9 10 10 7 10 6 7 6 7 8 9 10 11 12 13 14 15 16 17 2.0518 1.4588 1.4382 1.2455 1.2295 1.5354 1.5331 1.5521 1.5596 1.5406 1.103 1.1028 1.1038 1.1032 1.1031 1.1034 1.0977 -DE/DX = 0.0003|-DE/DX = 0.0006|-DE/DX = -0.0001|-DE/DX = 0.0005|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 A28 A29 A30 A31 7 6 6 6 7 7 8 3 3 5 2 2 4 5 5 5 11 11 12 5 5 5 14 14 15 1 1 1 2 2 6 2 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 7 8 9 8 9 9 5 10 10 4 5 5 11 12 13 12 13 13 14 15 16 15 16 16 2 6 17 6 17 17 110.2304 103.5985 111.3351 110.3432 110.4535 110.311 110.6044 127.1662 125.2489 107.5537 120.1336 109.7057 130.1168 109.0817 109.6182 111.9846 109.3973 108.3383 108.3812 109.0229 112.0532 109.2355 108.6028 109.2076 108.6784 111.0049 107.7369 104.3891 106.6372 110.9788 116.0795 -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 = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 10 10 7 7 7 7 7 8 8 9 9 6 6 8 8 9 9 6 6 6 7 7 7 9 9 9 6 6 6 7 7 7 8 8 8 3 3 3 5 5 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 7 7 10 10 10 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 4 5 1 6 17 3 10 3 10 3 10 2 4 2 4 2 4 11 12 13 11 12 13 11 12 13 14 15 16 14 15 16 14 15 16 1 2 17 1 2 174.7024 -7.4711 -103.0223 14.0636 141.3629 -167.4258 10.6138 -48.7104 129.3292 74.5028 -107.4576 -2.3807 175.1611 -121.7028 55.839 115.7131 -66.7451 61.3928 -178.8462 -58.52 175.9167 -64.3222 56.0039 -61.6711 58.09 178.4162 -63.6619 56.5859 177.0714 -177.5289 -57.2811 63.2044 59.9756 -179.7766 -59.2911 -78.0777 162.6895 38.4759 103.8352 -15.3976 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 199.9663999999999 AuxInfo=1/0/N:8,9,6,10,7,5,1,3,4,2/E:(1,2)/CRV:3.3,5.3,8.1,9.1/rA:17BrOO1O1CC3C3CCCHHHHHHH/rB:;;;;s3s5;s2s4s5;s5;s5;s1s2s6;s8;s8;s8;s9;s9;s9;s10;/rC:;;;;;;;;;;;;;;;;; 0.000000 2.813439 0.000000 3.390788 3.515150 0.000000 4.587284 2.235609 4.750054 0.000000 3.695536 2.414316 2.468234 2.505540 0.000000 2.837672 2.382330 1.192826 3.602866 1.542020 0.000000 3.645359 1.424893 3.586276 1.190450 1.533299 2.422244 0.000000 5.117219 3.492406 3.035171 3.109559 1.522243 2.519572 2.500133 0.000000 3.894071 3.433171 3.156146 3.174247 1.524392 2.501828 2.498733 2.542277 0.000000 1.971648 1.419964 2.438028 3.445062 2.467887 1.545477 2.355043 3.622044 3.412679 0.000000 5.520256 4.344892 2.869250 4.162384 2.174174 2.790615 3.468121 1.100627 2.820384 4.170793 0.000000 5.861449 4.046301 4.084284 2.992324 2.177939 3.488045 2.797578 1.100146 2.801798 4.455923 1.771673 0.000000 5.408733 3.464030 3.271026 3.312153 2.192846 2.786404 2.745622 1.097609 3.507125 3.643829 1.769717 1.769268 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 1.21685 0.76821 1.21357 1.36412 1.07951 0.39353 0.53594 0.28568 0.02413 0.02352 0.01980 1.13244 0.85918 0.96122 0.87231 0.99698 1.18183 1.24056 0.13414 0.34571 0.42651 1.13248 0.85913 0.98258 0.82980 1.26926 1.15542 0.97448 0.35036 0.21803 0.31147 1.13248 0.85914 0.98217 0.82328 1.17196 1.20956 1.02184 0.28565 0.30453 0.34007 1.17424 0.81398 0.72627 0.52470 0.87969 0.85506 0.89620 0.02335 0.03252 0.01639 1.17460 0.81375 0.79379 0.32594 0.90227 0.88742 0.69255 0.05822 0.02871 0.14722 1.17461 0.81381 0.80602 0.24693 0.80573 0.92114 0.73454 0.03286 0.11880 0.15006 1.17420 0.81429 0.72444 0.71330 0.89886 0.92228 0.90790 0.17873 0.20470 0.17943 1.17420 0.81427 0.72461 0.71462 0.94553 0.94134 0.84104 0.23448 0.22270 0.09689 1.17453 0.81393 0.73974 0.80783 0.81449 0.83006 0.87924 0.11472 0.09328 0.24828 0.50757 0.24328 0.50785 0.24397 0.51184 0.25652 0.50839 0.24538 0.51011 0.24372 0.50832 0.24209 0.50267 0.16365 -0.8740 -2.1566 -0.1732 2.3334 -70.8483 -78.6243 -62.4487 8.5415 -1.1490 -1.2777 -0.2079 -7.9839 8.1918 8.5415 -1.1490 -1.2777 -58.4059 -17.5078 -25.6380 -22.6975 -9.8165 -9.9460 -16.2818 -2.6605 -2.8214 -2.8541 -1153.2944 -654.8732 -348.0079 -42.5119 -81.3426 -43.7677 -31.4947 -81.3606 -25.1367 -319.6172 -226.6359 -162.2754 -11.1709 -23.9580 -17.3825 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 199.9663999999999 AuxInfo=1/0/N:8,9,6,10,7,5,1,3,4,2/E:(1,2)/CRV:3.3,5.3,8.1,9.1/rA:17BrOO1O1CC3C3CCCHHHHHHH/rB:;;;;s3s5;s2s4s5;s5;s5;s1s2s6;s8;s8;s8;s9;s9;s9;s10;/rC:;;;;;;;;;;;;;;;;; 0.000000 2.897198 0.000000 3.514666 3.570029 0.000000 4.719477 2.332530 4.805958 0.000000 3.773727 2.446802 2.493863 2.508280 0.000000 2.917097 2.389731 1.245486 3.622756 1.535419 0.000000 3.727788 1.458795 3.620257 1.229530 1.533132 2.411417 0.000000 5.234029 3.562558 3.052645 3.112466 1.552133 2.549652 2.534307 0.000000 3.990458 3.514936 3.218231 3.186787 1.559604 2.540638 2.538270 2.558367 0.000000 2.051789 1.438204 2.477836 3.525876 2.481529 1.540646 2.376449 3.676665 3.471022 0.000000 5.592537 4.390131 2.843401 4.157211 2.178303 2.794974 3.483108 1.102975 2.798706 4.190694 0.000000 5.947889 4.097403 4.098920 2.950280 2.185070 3.500056 2.809225 1.102753 2.777407 4.492526 1.800147 0.000000 5.538973 3.531355 3.282156 3.326659 2.215875 2.816833 2.778904 1.103765 3.533690 3.704574 1.789112 1.789415 0.000000 4.461196 4.360766 3.038156 4.208967 2.184277 2.800908 3.487206 2.785748 1.103210 4.026117 2.571992 3.111642 3.810330 0.000000 3.296262 3.451029 3.525877 3.460939 2.222883 2.790109 2.793444 3.532334 1.103132 3.338283 3.813120 3.798035 4.403100 1.791765 0.000000 4.886295 4.041690 4.226506 3.010741 2.187180 3.491426 2.798316 2.783496 1.103404 4.317371 3.144892 2.546310 3.796371 1.798758 1.792772 0.000000 2.556209 2.098532 2.820489 4.332536 3.390506 2.250666 3.251329 4.339081 4.506343 1.097709 4.796903 5.233527 4.124500 4.967062 4.413875 5.363380 0.000000 1.5293596 0.6560326 0.5616101 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= 115 115 115 115 115 MxSgAt= 17 MxSgA2= 17. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2701 NPrTT= 13582 LenC2= 2642 LenP2D= 9836. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 115 RedAO= T EigKep= 2.82D-03 NBF= 115 NBsUse= 115 1.00D-06 EigRej= -1.00D+00 NBFU= 115 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= 114 114 114 114 115 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 1 1 -471.060201261162 -470.866614525690 0.193586735472 -471.232846857260 -0.366232331570 -471.279107039941 -0.046260182681 -471.302548165397 -0.023441125456 -471.308004440634 -0.005456275236 -471.308337629632 -0.000333188999 -471.308384831919 -0.000047202287 -471.308387916482 -0.000003084563 -471.308388071339 -0.000000154857 -471.308388088230 -0.000000016891 -471.308388091432 -0.000000003202 -471.308388091605 -0.000000000173 -471.308388091621 -0.000000000016 -471.308388091611 0.000000000011 -471.308388092 15 4.609883997068e+02 -2.149873497616e+03 6.912516899166e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=23269991. IVT= 59639 IEndB= 59639 NGot= 402653184 MDV= 380345761 LenX= 380345761 LenY= 380332095 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= 6670 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -3.43850209e-01 -8.48488585e-01 -6.81548309e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 0.015133558 0.003220367 0.014544025 0.008693144 0.010989877 -0.004973061 0.031518009 -0.074461846 -0.012495469 -0.061929948 0.034902702 0.009605192 0.003630968 0.005490078 -0.004745391 -0.031229478 0.072069686 0.009284790 0.042867580 -0.033463556 -0.004603581 -0.011803297 -0.009581297 -0.005393236 -0.003746447 -0.005286189 0.016865031 0.002169666 -0.000838904 -0.021844479 0.002630265 -0.002082430 0.001383524 -0.001673491 0.002502236 0.002055722 0.001378346 0.001934726 -0.004266089 0.001390593 -0.003340268 -0.002170161 0.002253177 0.001806963 0.001085382 -0.003510970 0.002053709 -0.001383167 0.002228325 -0.005915853 0.007050968 0.074461846 0.021267132 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -471.320048918563 -471.320357764360 -0.000308845797 -471.320188119654 0.000169644706 -471.320406525770 -0.000218406116 -471.320414410934 -0.000007885164 -471.320415001862 -0.000000590928 -471.320415067118 -0.000000065256 -471.320415072377 -0.000000005259 -471.320415072775 -0.000000000398 -471.320415072771 0.000000000004 -471.320415072779 -0.000000000008 -471.320415073 11 4.603782549997e+02 -2.133373442005e+03 6.833926152434e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=23268992. IVT= 59639 IEndB= 59639 NGot= 402653184 MDV= 380345761 LenX= 380345761 LenY= 380332095 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= 6670 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 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 -18.848736 -18.811494 -18.805006 -10.064643 -10.042190 -10.040539 -9.977626 -9.927436 -9.925374 -1.050293 -1.008932 -0.989639 -0.790780 -0.770169 -0.682306 -0.658594 -0.644966 -0.547619 -0.541130 -0.484736 -0.462884 -0.436052 -0.426378 -0.412472 -0.407719 -0.403270 -0.381018 -0.367341 -0.364965 -0.358995 -0.344190 -0.336853 -0.299464 -0.278322 -0.273099 -0.265956 -0.241985 -0.137892 -0.093379 -0.052686 0.022442 0.029395 0.047169 0.054144 0.069089 0.086867 0.096621 0.106672 0.113557 0.128296 0.141335 0.141787 0.152381 0.162171 0.171929 0.189053 0.192911 0.225777 0.241154 0.249629 0.272430 0.275960 0.285455 0.308397 0.315650 0.332359 0.351364 0.356869 0.374674 0.381632 0.399007 0.416708 0.430629 0.442405 0.451732 0.462935 0.484827 0.487826 0.508060 0.557176 0.580798 0.667184 0.725259 0.749594 0.764710 0.786897 0.814932 0.826199 0.840602 0.879913 0.888483 0.916572 0.928908 1.040184 1.053111 1.080598 1.105620 1.123405 1.143823 1.148507 1.196647 1.254474 1.618262 1.657165 1.692519 6.401461 22.328418 22.430527 22.490761 22.581127 22.596925 22.620985 41.448961 41.494666 41.514890 29.115298 29.116386 29.116362 15.955721 15.958539 15.954544 15.956899 15.956344 15.956405 2.454225 2.680626 2.756685 1.573060 0.865412 1.564026 1.351053 1.599256 1.688397 1.670112 1.332459 1.294575 1.493296 2.212753 1.832681 1.517670 1.448550 1.870958 1.294467 1.296834 1.438369 1.937357 1.546943 2.008319 1.941074 0.894591 1.318771 2.220112 1.862686 2.171204 1.932926 2.040209 0.486572 0.486100 0.730688 1.735577 1.403851 1.479791 1.227026 1.310715 1.676104 1.241114 1.125228 1.616828 1.482706 1.150049 1.330200 1.450888 1.518783 1.473499 1.951787 1.523200 1.529369 1.653853 1.555537 1.755402 2.080789 2.172366 2.127084 1.471323 2.098368 1.304894 2.052384 1.369782 1.492105 1.584896 2.796659 2.007063 1.987026 3.075099 1.825478 2.134891 2.482557 2.668078 2.447809 2.553479 2.527027 2.801984 2.816468 2.783165 2.730302 2.844650 3.042989 3.135693 2.799054 2.879049 2.664812 2.680494 2.586841 2.875183 2.723062 3.119444 2.663227 5.119266 5.138392 5.314646 3.095683 57.407691 57.407522 57.385549 57.398212 57.394628 57.386801 105.849488 105.842301 105.840582 4.603782549997D+02 PT631.100S Sat Jan 6 17:42:06 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Br O O O C C C C C C H H H H H H H 0.075136 -0.150872 -0.083025 -0.130685 0.057612 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-0.12491 0.09108 0.56206 -1.10701 -0.05080 0.12177 -0.55007 -0.05397 0.26668 0.40819 -0.41114 0.16463 -0.37981 0.15657 -2.36698 -1.47458 -0.23981 -0.83826 -0.89486 0.89797 -0.89403 -0.48002 0.34308 -2.03549 -0.43499 1.54911 -0.27204 -0.14968 0.05061 -0.29911 -0.14174 0.06298 -0.12079 -0.05923 0.04261 0.03959 -0.00452 -0.02908 -0.00100 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 1.21841 0.76746 1.20269 1.35719 1.08121 0.40875 0.54579 0.30904 0.02407 0.02442 0.02078 1.13251 0.85913 0.96481 0.88880 0.98508 1.17206 1.23119 0.15503 0.34690 0.42730 1.13258 0.85906 0.98539 0.85758 1.26976 1.12057 0.96613 0.37409 0.23852 0.32431 1.13257 0.85907 0.98548 0.84655 1.12848 1.22188 1.01710 0.28167 0.33286 0.35122 1.17430 0.81398 0.72610 0.54055 0.87346 0.84820 0.88591 0.02993 0.03409 0.03643 1.17467 0.81378 0.79451 0.34458 0.89310 0.87337 0.68312 0.04975 0.01956 0.15965 1.17470 0.81381 0.80710 0.27684 0.79410 0.90344 0.71849 0.02855 0.11514 0.15691 1.17424 0.81429 0.72574 0.71707 0.88789 0.91538 0.90476 0.16985 0.19642 0.17865 1.17425 0.81427 0.72626 0.72043 0.94329 0.93766 0.82344 0.22330 0.21379 0.09785 1.17461 0.81392 0.74295 0.80681 0.81736 0.81267 0.85923 0.11543 0.08587 0.24504 0.50630 0.24594 0.50676 0.24856 0.50915 0.26040 0.50693 0.24954 0.50843 0.24521 0.50674 0.24725 0.50444 0.15597 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Br O O O C C C C C C H H H H H H H 0.040192 -0.162827 -0.127987 -0.156872 0.037044 0.193899 0.210917 -0.684307 -0.674542 -0.473892 0.247763 0.244689 0.230447 0.243527 0.246361 0.246008 0.339581 0.00000 -4.00541480e-01 -8.13293076e-01 -6.84947060e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0181 -2.0672 -0.1741 2.3109 -71.2624 -78.9955 -62.9726 8.6375 -1.4057 -1.6038 -0.1855 -7.9187 8.1042 8.6375 -1.4057 -1.6038 -61.0367 -19.9300 -25.5778 -24.3333 -11.1265 -10.5479 -17.3042 -3.3113 -2.1066 -3.0264 -1208.5871 -668.9693 -361.7338 -48.7205 -88.4107 -51.5889 -36.4789 -85.5519 -28.2292 -332.6840 -236.8743 -168.2016 -12.8799 -24.9520 -19.3475 0 -471.3204151 6.028E-9 1.977E-4 -0.1379475,-5.8873476,6.0252952,6.4217905,-1.0451199,-1.1923754 C01 [X(C6H7Br1O3)] -0.4005415 -0.8132931 -0.0684947 @ 0.000215780 -0.000025194 0.000248931 0.000656501 0.000146091 -0.000258343 0.000000508 -0.000479016 -0.000102069 -0.000128349 -0.000008078 0.000010544 -0.000009815 -0.000058383 -0.000054978 0.000119279 0.000232679 0.000237511 -0.000451081 -0.000045228 0.000246315 0.000015817 -0.000023238 0.000035288 -0.000015614 -0.000030535 0.000064211 -0.000393327 0.000359256 -0.000571908 0.000008110 -0.000081008 0.000010480 -0.000071081 0.000007348 0.000038436 0.000012810 0.000024326 -0.000119898 0.000016632 -0.000090143 -0.000006623 0.000073411 0.000036980 0.000037065 -0.000091792 0.000021437 -0.000008254 0.000042210 0.000012706 0.000193291 199.9663999999999 AuxInfo=1/0/N:8,9,6,10,7,5,1,3,4,2/E:(1,2)/CRV:3.3,5.3,8.1,9.1/rA:17BrOO1O1CC3C3CCCHHHHHHH/rB:;;;;s3s5;s2s4s5;s5;s5;s1s2s6;s8;s8;s8;s9;s9;s9;s10;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000228432 EM64L-G09RevD.01 6-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C6H7BrO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 199.9663999999999 0 1 AuxInfo=1/0/N:8,9,6,10,7,5,1,3,4,2/E:(1,2)/CRV:3.3,5.3,8.1,9.1/rA:17BrOO1O1CC3C3CCCHHHHHHH/rB:;;;;s3s5;s2s4s5;s5;s5;s1s2s6;s8;s8;s8;s9;s9;s9;s10;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6483.inp" -scrdir="/scratch/" chk=000228432-Freq.chk nprocshared=4 mem=3GB #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 000228432 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 79 16 16 16 12 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 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 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 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| 0.000605 0.000191 0.013027 0.004495 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.134517e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 518.2821668090 115 263 115 37 37 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 199.9663999999999 AuxInfo=1/0/N:8,9,6,10,7,5,1,3,4,2/E:(1,2)/CRV:3.3,5.3,8.1,9.1/rA:17BrOO1O1CC3C3CCCHHHHHHH/rB:;;;;s3s5;s2s4s5;s5;s5;s1s2s6;s8;s8;s8;s9;s9;s9;s10;/rC:;;;;;;;;;;;;;;;;; 0.000000 2.897198 0.000000 3.514665 3.570029 0.000000 4.719477 2.332530 4.805958 0.000000 3.773727 2.446802 2.493863 2.508280 0.000000 2.917097 2.389731 1.245486 3.622756 1.535419 0.000000 3.727787 1.458795 3.620257 1.229531 1.533131 2.411417 0.000000 5.234029 3.562558 3.052645 3.112467 1.552133 2.549652 2.534307 0.000000 3.990458 3.514936 3.218231 3.186787 1.559604 2.540638 2.538270 2.558367 0.000000 2.051789 1.438205 2.477836 3.525875 2.481529 1.540646 2.376448 3.676665 3.471022 0.000000 5.592537 4.390131 2.843401 4.157211 2.178303 2.794974 3.483108 1.102975 2.798705 4.190694 0.000000 5.947889 4.097403 4.098920 2.950280 2.185071 3.500057 2.809225 1.102754 2.777407 4.492527 1.800147 0.000000 5.538973 3.531355 3.282156 3.326660 2.215875 2.816833 2.778905 1.103765 3.533689 3.704574 1.789112 1.789416 0.000000 4.461197 4.360767 3.038157 4.208968 2.184278 2.800909 3.487207 2.785748 1.103211 4.026117 2.571992 3.111643 3.810331 0.000000 3.296262 3.451029 3.525877 3.460939 2.222883 2.790109 2.793443 3.532334 1.103132 3.338283 3.813120 3.798035 4.403099 1.791765 0.000000 4.886295 4.041691 4.226506 3.010741 2.187180 3.491426 2.798316 2.783497 1.103404 4.317371 3.144892 2.546310 3.796372 1.798758 1.792771 0.000000 2.556209 2.098532 2.820488 4.332536 3.390506 2.250666 3.251328 4.339081 4.506342 1.097709 4.796902 5.233527 4.124500 4.967062 4.413875 5.363380 0.000000 C6H7BrO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 199.9663999999999 AuxInfo=1/0/N:8,9,6,10,7,5,1,3,4,2/E:(1,2)/CRV:3.3,5.3,8.1,9.1/rA:17BrOO1O1CC3C3CCCHHHHHHH/rB:;;;;s3s5;s2s4s5;s5;s5;s1s2s6;s8;s8;s8;s9;s9;s9;s10;/rC:;;;;;;;;;;;;;;;;; 1.5293597 0.6560326 0.5616101 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= 2701 NPrTT= 13582 LenC2= 2642 LenP2D= 9836. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 115 RedAO= T EigKep= 2.82D-03 NBF= 115 NBsUse= 115 1.00D-06 EigRej= -1.00D+00 NBFU= 115 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= 115 115 115 115 115 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 1 1 -471.067881717065 -470.586744389569 0.481137327496 -471.030628326110 -0.443883936541 -471.310526810165 -0.279898484055 -471.315793701287 -0.005266891123 -471.320033203400 -0.004239502113 -471.320334078481 -0.000300875082 -471.320407650573 -0.000073572092 -471.320444994311 -0.000037343738 -471.320445912218 -0.000000917907 -471.320446216550 -0.000000304332 -471.320446231506 -0.000000014956 -471.320446232453 -0.000000000947 -471.320446232500 -0.000000000048 -471.320446232498 0.000000000002 -471.320446232 15 4.603781920028e+02 -2.133373350936e+03 6.833925458917e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=23269180. IVT= 59827 IEndB= 59827 NGot= 402653184 MDV= 380345573 LenX= 380345573 LenY= 380331907 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= 6670 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652895 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=23262131. 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= 6670 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 52 vectors produced by pass 0 Test12= 5.34D-15 1.85D-09 XBig12= 1.72D+02 6.05D+00. AX will form 52 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 5.34D-15 1.85D-09 XBig12= 5.80D+01 1.54D+00. 51 vectors produced by pass 2 Test12= 5.34D-15 1.85D-09 XBig12= 2.39D-01 8.87D-02. 51 vectors produced by pass 3 Test12= 5.34D-15 1.85D-09 XBig12= 2.32D-04 1.68D-03. 37 vectors produced by pass 4 Test12= 5.34D-15 1.85D-09 XBig12= 3.62D-08 2.42D-05. 3 vectors produced by pass 5 Test12= 5.34D-15 1.85D-09 XBig12= 3.45D-12 2.82D-07. 2 vectors produced by pass 6 Test12= 5.34D-15 1.85D-09 XBig12= 9.13D-16 4.25D-09. InvSVY: IOpt=1 It= 1 EMax= 2.94D-15 Solved reduced A of dimension 247 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 86.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 111.532 -3.911 78.078 -4.407 -2.105 69.173 189.026 -20.942 155.512 -13.157 -9.774 119.086 (Enter /mnt/data/applications/G09/g09/l716.exe) PT442.200S Sat Jan 6 17:44:04 2018 -18.84874 -18.81149 -18.80501 -10.06465 -10.04219 -10.04054 -9.97763 -9.92744 -9.92537 -1.05030 -1.00893 -0.98964 -0.79078 -0.77017 -0.68231 -0.65859 -0.64497 -0.54762 -0.54113 -0.48474 -0.46288 -0.43605 -0.42638 -0.41248 -0.40772 -0.40327 -0.38102 -0.36734 -0.36496 -0.35899 -0.34419 -0.33685 -0.29947 -0.27832 -0.27310 -0.26596 -0.24198 -0.13789 -0.09338 -0.05269 0.02245 0.02940 0.04718 0.05414 0.06908 0.08686 0.09662 0.10668 0.11356 0.12830 0.14134 0.14179 0.15239 0.16217 0.17193 0.18905 0.19292 0.22577 0.24117 0.24963 0.27244 0.27601 0.28548 0.30841 0.31568 0.33237 0.35137 0.35687 0.37472 0.38165 0.39902 0.41671 0.43068 0.44243 0.45172 0.46293 0.48484 0.48781 0.50806 0.55715 0.58079 0.66720 0.72526 0.74959 0.76473 0.78691 0.81494 0.82619 0.84061 0.87993 0.88849 0.91657 0.92891 1.04018 1.05310 1.08060 1.10562 1.12341 1.14382 1.14850 1.19665 1.25446 1.61826 1.65716 1.69251 6.40139 22.32841 22.43052 22.49076 22.58113 22.59692 22.62098 41.44896 41.49467 41.51489 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Br O O O C C C C C C H H H H H H H 0.040145 -0.162885 -0.128010 -0.156850 0.036860 0.193909 0.210965 -0.684201 -0.674542 -0.473774 0.247760 0.244673 0.230445 0.243548 0.246372 0.246019 0.339566 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 Br O O O C C C C C C 0.040145 -0.162885 -0.128010 -0.156850 0.036860 0.193909 0.210965 0.038677 0.061397 -0.134208 0.00000 5.96325327e-01 6.73396288e-01 1.31989177e-01 1.11531820e+02 -3.91147274e+00 7.80782890e+01 -4.40715292e+00 -2.10490386e+00 6.91734910e+01 -12.1517 -0.0006 -0.0004 -0.0001 7.6607 9.6758 48.2206 73.9275 136.2029 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 48.1695 73.8889 136.1981 180.7791 193.2286 222.9428 225.0278 262.1131 279.4312 292.2046 380.3652 490.7192 541.5796 593.5406 631.3140 678.2382 690.0805 737.1091 802.2696 885.3314 946.7404 962.8893 1003.9210 1015.3916 1082.3722 1113.5524 1162.6083 1201.8561 1235.3315 1252.3673 1377.1073 1397.5484 1458.1605 1466.8749 1475.2767 1487.5204 1677.8100 1751.5482 2997.7554 3000.6251 3102.1924 3106.2060 3108.0316 3115.0858 3135.0937 4.7941 12.8292 10.4471 3.0346 1.0381 2.9636 1.6503 12.9635 1.8917 3.5498 4.9420 6.9915 6.7365 6.3859 7.9158 7.3739 7.6213 5.8132 2.5904 4.2145 3.3889 1.5252 3.0194 1.3841 3.3192 2.9450 1.3659 2.6140 2.8694 1.4317 1.1560 1.1886 1.0493 1.0453 1.0554 1.0550 11.9261 12.3075 1.0337 1.0343 1.1010 1.1014 1.1019 1.1016 1.0899 0.0066 0.0413 0.1142 0.0584 0.0228 0.0868 0.0492 0.5247 0.0870 0.1786 0.4213 0.9919 1.1641 1.3255 1.8588 1.9985 2.1384 1.8609 0.9823 1.9463 1.7896 0.8332 1.7930 0.8408 2.2911 2.1516 1.0878 2.2247 2.5799 1.3230 1.2916 1.3677 1.3146 1.3252 1.3534 1.3755 19.7803 22.2466 5.4731 5.4869 6.2428 6.2610 6.2713 6.2979 6.3115 3.7150 0.3025 1.9611 0.0732 0.0461 6.6776 2.4727 11.5125 1.1093 6.9465 6.9452 27.7811 39.4734 22.2899 7.4380 6.4779 5.6296 29.8311 48.1403 119.9574 160.4964 22.5851 72.9964 7.1789 112.8694 1.3709 7.6608 9.2466 38.7319 18.4350 9.7999 22.5943 14.5070 0.2288 15.7715 16.9368 222.3071 197.7056 11.4839 14.2255 14.1826 12.7428 6.4190 9.1006 0.7597 35 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 0.04 0.02 0.07 -0.02 -0.03 -0.02 0.06 -0.04 -0.25 0.07 0.02 -0.14 -0.05 -0.01 0.00 0.00 -0.02 -0.11 0.02 0.00 -0.07 0.00 0.06 0.23 -0.28 -0.09 0.00 -0.02 -0.03 -0.03 -0.05 0.05 0.31 -0.05 0.05 0.31 0.16 0.13 0.24 -0.38 -0.09 0.07 -0.32 -0.16 -0.15 -0.32 -0.07 0.08 -0.08 -0.07 -0.01 -0.16 0.11 -0.06 -0.03 -0.18 0.37 -0.05 -0.12 0.06 0.42 0.04 -0.27 0.12 -0.03 -0.02 0.03 -0.11 0.07 0.21 -0.04 -0.03 0.06 0.12 -0.01 0.11 -0.12 0.00 0.01 -0.16 0.18 -0.02 0.11 0.06 0.12 0.15 -0.06 0.05 0.20 -0.02 0.00 -0.12 0.05 0.16 -0.24 0.00 0.18 -0.06 -0.04 0.12 -0.26 0.11 0.16 0.13 -0.02 0.04 -0.16 -0.07 -0.39 -0.12 0.26 0.03 -0.04 0.09 -0.11 -0.06 -0.01 -0.15 -0.13 -0.01 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