Gaussian 09 GINC-KIMIK2073 CBGUSER 000292640 EM64L-G09RevD.01 9-Apr-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 215.9657999999999 0 1 AuxInfo=1/0/N:10,9,7,6,11,8,1,4,5,3,2/CRV:1.3,2.3,5.3,6.3,9.1,10.1/rA:18BrOO1OO1CCC3C3C3C3HHHHHHH/rB:;;;;s2;s1s6;s2s3;s8;s9;s4s5s10;s6;s6;s7;s7;s9;s10;s4;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6997.inp" -scrdir="/scratch/" chk=000292640.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 000292640 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 79 16 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 78.9183361 15.9949146 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 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 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 4 5 6 6 6 7 7 8 9 9 10 10 7 6 8 8 11 18 11 7 12 13 14 15 9 10 16 11 17 1.9593 1.4562 1.3823 1.2052 1.3745 0.9973 1.208 1.5167 1.1076 1.1092 1.1046 1.1068 1.4873 1.3345 1.0995 1.4828 1.1002 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 11 2 2 2 7 7 12 1 1 1 6 6 14 2 2 3 8 8 10 9 9 11 4 4 5 2 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 8 18 7 12 13 12 13 13 6 14 15 14 15 15 3 9 9 10 16 16 11 17 17 5 10 10 117.5542 112.5852 107.6545 102.5077 110.0156 112.2682 113.2842 110.5139 110.7094 107.5611 106.61 111.738 111.4966 108.5065 122.6133 107.5283 129.8271 120.721 115.798 123.4794 120.8504 123.4293 115.7203 120.3636 109.2308 130.4055 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 6 6 18 18 2 2 2 12 12 12 13 13 13 2 2 3 3 8 8 16 16 9 9 17 17 2 2 2 2 2 4 4 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 6 6 6 8 8 11 11 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 7 12 13 3 9 5 10 1 14 15 1 14 15 1 14 15 10 16 10 16 11 17 11 17 4 5 4 5 -99.2641 142.1848 24.6144 -9.5977 172.2549 -0.1407 179.9368 64.3898 -175.7427 -54.1222 176.4707 -63.6618 57.9587 -57.4809 62.3866 -175.9929 -175.9815 3.566 6.0504 -174.4021 179.7588 -0.1795 0.2473 -179.691 -178.7658 1.322 1.1771 -178.7352 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 81 108 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= 3160 NPrTT= 15990 LenC2= 2915 LenP2D= 10192. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 125 RedAO= T EigKep= 2.91D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00145 0.00442 0.00581 0.00970 0.01985 0.02022 0.02029 0.02084 0.02932 0.05019 0.05448 0.05756 0.05978 0.06104 0.06388 0.10992 0.11697 0.14509 0.15069 0.15917 0.16002 0.16020 0.16497 0.20738 0.21915 0.22063 0.22574 0.23749 0.24392 0.25169 0.25755 0.28223 0.30679 0.32489 0.32784 0.32840 0.33150 0.33308 0.33692 0.33795 0.34047 0.38810 0.48060 0.48174 0.52998 0.58939 0.82519 1.01791 RFO step: Lambda=-1.18620622D-08. 1 2 3 0.00389943 0.00000852 0.00000000 0.00000588 0.00000021 0.00000021 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 3.82377 2.80423 2.64666 2.37100 2.64858 1.88140 2.36933 2.86635 2.09535 2.08580 2.07993 2.07832 2.80470 2.57194 2.06957 2.80418 2.06915 2.01855 1.91038 1.88029 1.89099 1.91232 1.91892 1.97053 1.88942 1.95447 1.83707 1.84222 1.93395 1.95653 1.93423 2.15314 1.91467 2.21537 2.10925 2.05810 2.11583 2.11009 2.11530 2.05779 2.14069 1.92636 2.21614 -3.00755 1.20035 -0.85763 -0.01864 3.12523 -0.00298 3.13951 1.23734 -3.00046 -0.82953 -2.98850 -0.94312 1.22782 -0.87659 1.16879 -2.94346 3.14011 -0.00500 0.00089 3.13898 3.14116 0.00109 0.00319 -3.13687 -3.13360 0.00895 0.00652 -3.13412 -0.00002 0.00002 0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00001 -0.00002 0.00000 0.00001 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 0.00001 -0.00001 0.00001 0.00000 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 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00011 -0.00004 0.00003 -0.00001 0.00003 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 -0.00003 0.00000 0.00001 0.00000 0.00022 0.00000 0.00018 -0.00029 0.00008 -0.00029 0.00015 0.00016 0.00004 -0.00001 -0.00004 -0.00006 0.00006 0.00001 0.00012 -0.00009 -0.00003 -0.00001 -0.00002 0.00003 -0.00002 0.00003 -0.00001 -0.00002 -0.00001 0.00003 0.00516 0.00558 0.00551 -0.00014 -0.00009 -0.00002 0.00000 0.00033 0.00030 0.00031 -0.00009 -0.00012 -0.00011 0.00001 -0.00002 -0.00001 -0.00057 -0.00043 -0.00052 -0.00038 0.00012 0.00004 -0.00003 -0.00011 -0.00003 0.00000 0.00004 0.00007 0.00005 0.00007 0.00006 -0.00004 -0.00009 -0.00001 0.00001 0.00001 0.00005 -0.00004 0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00011 0.00006 -0.00009 0.00018 -0.00001 -0.00002 -0.00013 0.00006 -0.00008 0.00015 -0.00002 0.00001 -0.00003 0.00002 0.00001 0.00001 0.00003 -0.00004 -0.00001 -0.00003 0.00004 0.00000 0.00006 -0.00006 0.00126 0.00108 0.00112 -0.00029 -0.00018 -0.00002 -0.00003 0.00000 0.00009 0.00021 0.00010 0.00019 0.00031 0.00019 0.00028 0.00040 0.00094 0.00078 0.00104 0.00089 -0.00017 -0.00008 0.00000 0.00009 0.00028 0.00028 0.00020 0.00019 -0.00006 0.00004 0.00008 -0.00005 -0.00006 0.00000 0.00000 0.00001 0.00003 -0.00004 0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00021 0.00001 0.00006 -0.00024 -0.00001 -0.00012 0.00015 0.00014 -0.00009 0.00005 -0.00012 0.00009 0.00005 0.00002 0.00009 -0.00008 -0.00002 0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00003 -0.00002 0.00005 -0.00003 0.00642 0.00666 0.00664 -0.00043 -0.00028 -0.00004 -0.00003 0.00032 0.00038 0.00051 0.00001 0.00007 0.00020 0.00020 0.00027 0.00039 0.00036 0.00035 0.00052 0.00051 -0.00005 -0.00003 -0.00003 -0.00002 0.00025 0.00027 0.00024 0.00026 3.82371 2.80426 2.64674 2.37095 2.64852 1.88140 2.36933 2.86636 2.09538 2.08576 2.07995 2.07833 2.80469 2.57193 2.06957 2.80417 2.06915 2.01876 1.91039 1.88036 1.89075 1.91231 1.91880 1.97067 1.88956 1.95438 1.83712 1.84209 1.93404 1.95658 1.93425 2.15324 1.91460 2.21535 2.10925 2.05811 2.11582 2.11007 2.11530 2.05781 2.14067 1.92640 2.21611 -3.00113 1.20700 -0.85099 -0.01907 3.12496 -0.00303 3.13949 1.23766 -3.00008 -0.82902 -2.98849 -0.94304 1.22802 -0.87639 1.16906 -2.94307 3.14047 -0.00465 0.00142 3.13949 3.14111 0.00106 0.00316 -3.13689 -3.13335 0.00922 0.00676 -3.13386 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000007 0.011085 0.003900 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -7.557037e-08 Optimization completed on the basis of negligible forces. -- 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 4 5 6 6 6 7 7 8 9 9 10 10 7 6 8 8 11 18 11 7 12 13 14 15 9 10 16 11 17 2.0235 1.4839 1.4006 1.2547 1.4016 0.9956 1.2538 1.5168 1.1088 1.1038 1.1007 1.0998 1.4842 1.361 1.0952 1.4839 1.0949 -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 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 6 11 2 2 2 7 7 12 1 1 1 6 6 14 2 2 3 8 8 10 9 9 11 4 4 5 2 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 8 18 7 12 13 12 13 13 6 14 15 14 15 15 3 9 9 10 16 16 11 17 17 5 10 10 115.6544 109.457 107.7328 108.3456 109.568 109.9457 112.903 108.256 111.9828 105.2565 105.5514 110.8072 112.1009 110.8231 123.366 109.7027 126.9312 120.8513 117.9203 121.2282 120.8994 121.198 117.9025 122.6524 110.372 126.9755 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 8 8 8 6 6 18 18 2 2 2 12 12 12 13 13 13 2 2 3 3 8 8 16 16 9 9 17 2 2 2 2 2 4 4 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 6 6 6 8 8 11 11 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 7 12 13 3 9 5 10 1 14 15 1 14 15 1 14 15 10 16 10 16 11 17 11 17 4 5 4 -172.3201 68.7748 -49.1386 -1.0678 179.0628 -0.171 179.8809 70.8943 -171.9138 -47.5285 -171.2285 -54.0366 70.3488 -50.225 66.9669 -168.6478 179.9148 -0.2863 0.0512 179.8501 179.9752 0.0626 0.1829 -179.7297 -179.542 0.5127 0.3734 -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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 215.9657999999999 AuxInfo=1/0/N:10,9,7,6,11,8,1,4,5,3,2/CRV:1.3,2.3,5.3,6.3,9.1,10.1/rA:18BrOO1OO1CCC3C3C3C3HHHHHHH/rB:;;;;s2;s1s6;s2s3;s8;s9;s4s5s10;s6;s6;s7;s7;s9;s10;s4;/rC:;;;;;;;;;;;;;;;;;; 0.000000 3.180362 0.000000 3.258021 2.271321 0.000000 6.923258 5.880620 5.109145 0.000000 6.719533 5.095075 5.254761 2.242154 0.000000 2.870736 1.456160 2.726202 7.170673 6.533388 0.000000 1.959303 2.400108 3.557693 7.699301 7.046279 1.516733 0.000000 3.272161 1.382290 1.205175 4.777166 4.443069 2.427623 3.269864 0.000000 4.217845 2.315381 2.441383 3.582374 2.958886 3.684485 4.364392 1.487256 0.000000 4.936699 3.571303 2.951222 2.330338 2.445450 4.844463 5.464294 2.453699 1.334494 0.000000 6.151222 4.757655 4.430832 1.374491 1.208044 6.129319 6.679521 3.828743 2.451320 1.482791 0.000000 3.882301 2.011376 3.609244 7.850330 6.997348 1.107552 2.190956 3.196712 4.291786 5.533360 6.726612 0.000000 3.066193 2.111044 2.317332 7.250160 6.927740 1.109234 2.204760 2.528358 3.977851 4.954882 6.355496 1.821569 0.000000 2.522927 3.379772 4.342325 8.745514 8.147687 2.182148 1.104645 4.239770 5.427339 6.505098 7.758117 2.582980 2.590728 0.000000 2.510741 2.626649 4.247155 7.790619 6.859428 2.180817 1.106848 3.673676 4.462213 5.630225 6.672616 2.544843 3.125001 1.794863 0.000000 4.634686 2.405624 3.339904 4.048303 2.757137 3.857004 4.474123 2.200941 1.099500 2.146761 2.724741 4.255922 4.403472 5.558327 4.317426 0.000000 4.968167 4.044797 2.747233 2.432491 3.343290 5.118086 5.735911 2.724323 2.146871 1.100212 2.196611 5.912511 5.001262 6.699616 6.081194 3.139443 0.000000 7.787466 6.710108 6.081650 0.997261 2.371263 8.045005 8.546867 5.681385 4.396520 3.229593 1.984094 8.682998 8.181642 9.611194 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-0.00036 -0.00234 0.00129 -0.01631 -0.00494 0.05861 0.00564 0.00102 0.00047 -0.00071 -0.01834 -0.01020 -0.00657 0.01010 -0.00454 -0.01075 0.09797 -0.09037 -0.02271 0.09848 0.02166 0.00625 0.01709 -0.03060 0.01511 -0.02075 0.09249 0.02024 -0.02901 -0.03044 0.00106 -0.00444 0.01102 -0.03467 0.03421 0.12298 -0.00173 -0.01118 0.16787 0.02891 0.10655 0.00918 -0.05484 0.01285 0.04157 0.04851 -0.01574 -0.04546 -0.01770 -0.09985 0.03474 -0.00238 -0.00275 -0.00454 -0.01742 0.03823 0.05238 -0.07979 0.02550 0.08332 0.12320 -0.16090 0.05317 -0.10953 -0.06749 0.28441 0.27127 -0.15458 0.06986 0.18977 0.12231 -0.01723 0.21006 -0.14785 -1.37358 0.52196 -0.02599 -0.08875 0.07365 -0.10727 0.02196 0.02774 0.00166 -0.00410 0.00135 0.00202 0.01290 -0.00138 -0.00234 -0.00460 0.00284 -0.00057 0.00027 -0.00063 -0.00026 0.00147 0.00098 -0.00089 0.00005 0.00125 -0.00096 0.01659 0.00111 -0.00485 0.00612 0.00070 -0.01786 0.00223 0.00855 0.01031 0.00139 0.00372 -0.07612 0.01077 0.00684 0.01450 -0.00516 -0.05209 -0.01230 -0.04795 -0.03279 0.10205 -0.04729 -0.08333 0.00782 -0.00019 -0.00361 -0.00054 -0.04931 -0.00404 0.06933 0.02817 0.00248 -0.01052 -0.00770 -0.03239 -0.03127 -0.02558 0.08014 -0.02092 -0.15214 0.53053 -0.61099 -0.26709 0.51268 0.11447 -0.04089 0.05486 -0.40457 0.45912 -0.18185 0.86355 -0.00620 -0.38430 -0.31078 0.06583 -0.83349 -0.20509 -1.10141 0.22003 1.55704 0.19882 -0.12418 2.12617 -0.25957 0.41942 0.37832 -0.89377 0.34769 0.89731 1.36273 -0.73446 -1.59668 -0.53841 -0.82009 -0.93572 0.62446 1.78738 0.65659 -0.34856 0.15351 1.10165 -0.98581 -0.24078 -0.79664 0.08002 0.59127 -0.54277 0.31637 0.17538 -1.14109 -0.80810 0.16279 -0.10226 -1.10381 -0.48315 0.10458 -1.38919 0.02933 4.24985 -1.11719 0.45119 0.71818 -0.69215 0.59596 -0.12667 -0.08863 0.00609 0.03268 -0.00413 -0.02891 -0.05921 0.02105 0.05297 0.08048 -0.03469 0.00003 0.00037 -0.00005 0.00001 0.00024 -0.00001 0.00004 0.00002 0.00009 -0.00008 0.06875 -0.03225 0.00028 0.09885 0.00773 -0.03334 0.03215 -0.10887 -0.10947 -0.13308 -0.07695 -0.00658 0.04049 0.05551 -0.04653 -0.00712 -0.05149 -0.02389 -0.03288 -0.02043 0.07232 0.06312 0.11660 -0.01451 0.00079 0.00276 -0.00180 0.00734 -0.00105 0.00649 -0.00572 0.00034 -0.00232 -0.00133 0.16573 0.10176 0.05829 0.01373 -0.00337 -0.02295 -0.00657 -0.01029 -0.01898 -0.03589 -0.02141 -0.02757 -0.01856 -0.06765 0.04733 -0.04186 -0.04757 0.03023 -0.00759 -0.00199 0.00543 0.01871 0.00892 0.03292 -0.01982 -0.05243 -0.03954 0.01046 0.03445 0.06460 0.09940 -0.00930 0.00386 -0.03805 -0.07138 -0.12803 0.02816 0.06403 0.03493 -0.02201 -0.21813 0.15062 -0.07921 0.00617 0.02525 -0.03880 0.00624 -0.43929 0.02435 0.25787 0.08331 0.15950 0.01574 0.69309 -0.14480 0.02925 0.32669 0.22053 0.49281 -0.68361 -0.30049 -0.07382 0.02188 0.01141 -0.09176 -0.00993 -0.48174 0.00600 -0.49775 0.11224 0.00032 -0.00746 -0.00505 -0.00127 0.00107 0.00045 -0.00660 -0.02559 -0.00476 0.01667 -0.00434 0.00009 0.00036 -0.00008 -0.00007 -0.00096 0.00071 0.00021 0.00015 0.00074 0.00101 0.00975 -0.00429 0.00182 -0.00575 0.00200 -0.01235 0.01030 -0.04169 -0.05019 -0.07048 -0.04401 -0.00738 0.03072 0.04046 -0.01791 -0.00283 -0.03034 -0.02152 -0.02237 -0.01913 0.05332 0.03890 0.08325 -0.00985 0.00042 0.00096 -0.00193 0.00975 0.00030 -0.01964 -0.00668 0.00055 -0.01022 -0.00903 1.10471 0.69382 0.41114 0.09968 -0.02144 -0.20735 -0.02741 -0.13801 -0.01301 -0.20521 -0.25043 -0.32211 -0.09802 -0.73598 0.35897 -0.30651 0.07060 0.08960 0.04195 0.11582 -0.06717 0.38816 0.23519 0.25094 0.03533 0.04781 -0.20573 0.02996 -0.09805 0.38322 0.45470 -0.36609 0.21771 -0.19416 -0.16557 -0.17850 0.08213 -0.09953 0.00820 -0.25943 -0.01609 0.15676 0.26321 0.09536 -0.00635 -0.03894 -0.00595 0.97765 -0.18280 -0.98839 -0.22811 -0.07475 -0.16868 -1.32301 0.13658 -0.66996 -0.69917 -0.51737 -0.32080 -0.27718 -0.23879 -0.12108 0.06412 0.00532 -0.53787 0.30610 0.22826 0.00118 0.28595 -0.23233 -0.05639 -0.01663 0.04848 -0.01154 -0.03993 0.00186 0.05132 -0.00274 -0.00365 0.00509 0.00990 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 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 H 1S 2S 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 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 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.21328 0.76999 1.29643 1.33121 1.03727 0.47497 0.51754 0.25590 0.02232 0.02683 0.02446 1.13235 0.85930 0.94872 0.88831 0.99504 1.25204 1.19273 0.16027 0.45478 0.36868 1.13245 0.85920 0.97587 0.83109 1.28286 1.04072 1.08756 0.41424 0.30367 0.25618 1.13232 0.85942 0.95155 0.87914 1.02011 1.24062 1.20244 0.23176 0.48713 0.41866 1.13246 0.85922 0.97591 0.82663 1.27119 1.03912 1.09911 0.42400 0.31979 0.25684 1.17439 0.81416 0.74860 0.60110 0.69811 0.92360 0.97721 0.04301 0.08914 0.22579 1.17439 0.81418 0.72726 0.78890 0.92092 0.90624 0.79413 0.21464 0.16972 0.14057 1.17454 0.81400 0.80903 0.19259 0.87953 0.79773 0.81286 0.06554 0.13243 0.07278 1.17443 0.81399 0.76508 0.53651 0.89629 0.78337 0.92523 0.03753 0.18475 0.13017 1.17441 0.81405 0.76461 0.52154 0.89281 0.78792 0.92952 0.03157 0.18984 0.12242 1.17456 0.81400 0.81131 0.18645 0.87764 0.78746 0.81812 0.12373 0.14659 0.08944 0.51036 0.24731 0.50283 0.22852 0.50646 0.21431 0.50544 0.20285 0.50276 0.21274 0.50165 0.21246 0.46955 0.14662 1.3238 0.3661 1.4932 2.0288 -52.6187 -75.8405 -78.7145 2.5446 12.2529 4.0181 16.4392 -6.7826 -9.6566 2.5446 12.2529 4.0181 -99.1286 12.4056 41.8543 -28.0541 8.6413 19.5082 -21.3795 3.8372 17.9811 -10.6139 -2476.0944 -375.0119 -455.8673 92.0546 303.9314 -5.8868 -38.2369 145.2384 -33.2025 -594.3175 -673.5131 -141.7466 15.7011 68.9116 -14.1158 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 215.9657999999999 AuxInfo=1/0/N:10,9,7,6,11,8,1,4,5,3,2/CRV:1.3,2.3,5.3,6.3,9.1,10.1/rA:18BrOO1OO1CCC3C3C3C3HHHHHHH/rB:;;;;s2;s1s6;s2s3;s8;s9;s4s5s10;s6;s6;s7;s7;s9;s10;s4;/rC:;;;;;;;;;;;;;;;;;; 0.000000 3.348817 0.000000 5.141659 2.338523 0.000000 8.750018 5.987480 5.125365 0.000000 7.561794 5.114215 5.241702 2.330804 0.000000 2.948361 1.483933 2.748471 7.271393 6.577070 0.000000 2.023453 2.423608 4.229947 8.402048 7.370840 1.516807 0.000000 4.516265 1.400551 1.254682 4.839020 4.424227 2.441964 3.716244 0.000000 5.287761 2.359226 2.452514 3.645791 2.941671 3.734730 4.765501 1.484184 0.000000 6.540353 3.637365 2.940668 2.369471 2.451958 4.902292 6.055346 2.475256 1.361010 0.000000 7.538160 4.828675 4.423059 1.401567 1.253797 6.204700 7.214628 3.848108 2.475602 1.483909 0.000000 3.938075 2.113598 2.823440 7.498007 6.957189 1.108813 2.162783 2.773008 4.106933 5.166704 6.507915 0.000000 3.069829 2.125437 2.586396 7.368584 6.918796 1.103756 2.195922 2.647435 4.032193 5.045657 6.417667 1.792909 0.000000 2.545169 3.391806 4.879597 9.362420 8.430376 2.167536 1.100651 4.578900 5.750031 6.998104 8.219131 2.472115 2.595549 0.000000 2.548959 2.601488 4.697805 8.419809 7.165527 2.183011 1.099801 3.978275 4.793645 6.131834 7.158109 2.596370 3.110298 1.811524 0.000000 5.058421 2.493979 3.383885 4.069581 2.677189 3.977138 4.694969 2.219097 1.095170 2.144126 2.711832 4.453261 4.447960 5.755721 4.525819 0.000000 7.004773 4.063966 2.674503 2.508240 3.382751 5.108902 6.424099 2.710401 2.143627 1.094948 2.218471 5.260858 5.085657 7.269288 6.635950 3.120634 0.000000 9.445945 6.777516 6.081532 0.995596 2.412511 8.117353 9.175010 5.709693 4.418293 3.238762 1.971094 8.369760 8.257003 10.167612 9.126419 4.662707 3.495341 0.000000 1.6920230 0.2244883 0.2063383 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= 124 124 124 124 124 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 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 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= 3160 NPrTT= 15990 LenC2= 2884 LenP2D= 9961. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 125 RedAO= T EigKep= 2.92D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 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= 124 124 124 124 124 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -546.212216860238 -546.112192805893 0.100024054345 -546.364742861877 -0.252550055983 -546.409523197718 -0.044780335841 -546.450303712421 -0.040780514703 -546.452692750632 -0.002389038211 -546.452904912126 -0.000212161494 -546.452962206789 -0.000057294663 -546.452970632274 -0.000008425485 -546.452971065264 -0.000000432990 -546.452971096391 -0.000000031127 -546.452971108723 -0.000000012332 -546.452971109008 -0.000000000286 -546.452971109097 -0.000000000089 -546.452971109110 -0.000000000013 -546.452971109 15 5.358300737462e+02 -2.395690746548e+03 7.536296052406e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=32078836. IVT= 66961 IEndB= 66961 NGot= 402653184 MDV= 371574474 LenX= 371574474 LenY= 371558408 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= 7875 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 5.20833357e-01 1.44040843e-01 5.87454726e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 8 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.001782461 -0.010563129 -0.017686636 -0.001156352 -0.009700144 0.018923467 0.002521647 0.039805512 -0.058582656 -0.017143951 0.007563847 -0.026757195 -0.003815935 -0.032953864 0.064960998 0.003862009 0.008821976 0.005494544 0.016734200 -0.000644195 0.015707733 -0.018482988 -0.027877508 0.045443269 0.021596233 0.001094775 0.012054178 -0.021338833 0.000704584 -0.013497397 0.009202214 0.023857554 -0.042912065 0.006524093 -0.001001615 -0.004277303 0.001570494 -0.003538379 0.001223586 -0.001794456 0.001327985 -0.000821575 -0.001430501 0.003305784 -0.002045233 -0.003002146 0.000389459 -0.003367713 0.003183832 -0.000971223 0.003732734 0.004752899 0.000378582 0.002407263 0.064960998 0.019267518 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -546.468673044718 -546.468737117916 -0.000064073198 -546.468737449900 -0.000000331983 -546.468737273999 0.000000175901 -546.468737676121 -0.000000402122 -546.468737679803 -0.000000003683 -546.468737680122 -0.000000000318 -546.468737680141 -0.000000000019 -546.468737680166 -0.000000000025 -546.468737680 9 5.352184479551e+02 -2.355125527334e+03 7.336258135676e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=32078836. IVT= 66961 IEndB= 66961 NGot= 402653184 MDV= 371574474 LenX= 371574474 LenY= 371558408 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= 7875 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 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 -18.830484 -18.827060 -18.782490 -18.781752 -10.056483 -10.051919 -9.987075 -9.972771 -9.955496 -9.954743 -1.031607 -1.030335 -0.953216 -0.951923 -0.775374 -0.761004 -0.706847 -0.656755 -0.600042 -0.556721 -0.518133 -0.497738 -0.461048 -0.446295 -0.435828 -0.423730 -0.415246 -0.406045 -0.395933 -0.391498 -0.376657 -0.351262 -0.342413 -0.329687 -0.294279 -0.280489 -0.276766 -0.253736 -0.252123 -0.249266 -0.248321 -0.139410 -0.066081 -0.040440 0.020619 0.026014 0.034664 0.035987 0.038228 0.049038 0.099500 0.106882 0.113887 0.120642 0.138893 0.145932 0.161814 0.168031 0.172094 0.181776 0.213156 0.232339 0.244937 0.259227 0.266520 0.277182 0.281369 0.295040 0.307267 0.312206 0.318182 0.351161 0.354439 0.378281 0.383081 0.405164 0.411764 0.424148 0.444053 0.451784 0.461510 0.468230 0.491935 0.523704 0.550335 0.573012 0.604165 0.624875 0.696382 0.703599 0.730084 0.735041 0.758167 0.767059 0.783757 0.801933 0.829675 0.863016 0.873230 0.891284 0.921356 0.957359 0.988851 1.046385 1.065263 1.084006 1.120729 1.194019 1.274021 1.326814 1.543408 1.627016 1.690906 1.719873 6.150510 22.252318 22.407076 22.448768 22.514065 22.570823 22.675851 41.435467 41.485166 41.513335 41.528243 29.115428 29.116105 29.117252 29.117121 15.957904 15.957227 15.958692 15.957953 15.953520 15.955065 2.509072 2.486647 2.804850 2.850610 1.200993 1.472061 1.245096 1.658342 1.681368 1.683834 1.760599 1.248702 1.150588 1.723612 2.169607 2.187728 1.516010 1.407111 1.527991 1.434606 1.640942 2.227509 1.092564 2.185690 2.223132 2.154784 1.779807 2.369923 0.792563 2.371185 0.845432 1.910327 1.303123 2.354912 1.963717 1.731568 0.643587 0.878078 1.317569 0.570655 1.428781 1.310544 1.286584 1.649750 2.164198 1.284497 2.143004 1.405139 1.281530 1.864226 1.897257 1.266439 1.303842 1.261336 1.462951 1.332623 1.335983 1.545778 2.005544 1.662822 1.670024 1.712825 1.801559 1.954995 2.107917 1.509797 1.555274 2.223809 1.997975 1.470418 1.599659 2.307072 1.467002 2.731138 3.190072 2.113591 2.094014 2.687656 2.680470 2.556416 2.639031 2.720322 2.646557 2.784927 2.764136 2.739981 2.819937 2.878421 2.953864 2.854049 2.905977 2.837362 2.739126 2.614029 2.685603 2.596242 2.931680 2.680544 2.814293 2.769173 4.856499 5.080336 5.149151 5.390249 2.989987 57.409788 57.405223 57.403376 57.383245 57.379117 57.394555 105.854934 105.849976 105.842720 105.840266 5.352184479551D+02 PT1648.900S Mon Apr 9 21:49:48 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Br O O O O C C C C C C H H H H H H H 0.029804 -0.252226 -0.183849 -0.423148 -0.204279 -0.295111 -0.650955 0.248976 -0.247347 -0.228701 0.170702 0.242327 0.268654 0.279227 0.291710 0.284496 0.285886 0.383834 0.00000 -10.05192 -9.98708 -9.97277 -9.95550 -9.95474 -1.03161 -1.03033 -0.95322 -0.95192 -0.77537 -0.76100 -0.70685 -0.65676 -0.60004 -0.55672 -0.51813 -0.49774 -0.46105 -0.44630 -0.43583 -0.42373 -0.41525 -0.40604 -0.39593 -0.39150 -0.37666 -0.35126 -0.34241 -0.32969 -0.29428 -0.28049 -0.27677 -0.25374 -0.25212 -0.24927 -0.24832 -0.13941 -0.06608 -0.04044 0.02062 0.02601 0.03466 0.03599 0.03823 0.04904 0.09950 0.10688 0.11389 0.12064 0.13889 0.14593 0.16181 0.16803 0.17209 0.18178 0.21316 0.23234 0.24494 0.25923 0.26652 0.27718 0.28137 0.29504 0.30727 0.31221 0.31818 0.35116 0.35444 0.37828 0.38308 0.40516 0.41176 0.42415 0.44405 0.45178 0.46151 0.46823 0.49193 0.52370 0.55034 0.57301 0.60416 0.62488 0.69638 0.70360 0.73008 0.73504 0.75817 0.76706 0.78376 0.80193 0.82968 0.86302 0.87323 0.89128 0.92136 0.95736 0.98885 1.04638 1.06526 1.08401 1.12073 1.19402 1.27402 1.32681 1.54341 1.62702 1.69091 1.71987 6.15051 22.25232 22.40708 22.44877 22.51407 22.57082 22.67585 41.43547 41.48517 41.51334 41.52824 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 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 -18.83048 -18.82706 -18.78249 -18.78175 -10.05648 -10.05192 -9.98708 -9.97277 -9.95550 -9.95474 -1.03161 -1.03033 -0.95322 -0.95192 -0.77537 -0.76100 -0.70685 -0.65676 -0.60004 -0.55672 -0.51813 -0.49774 -0.46105 -0.44630 -0.43583 -0.42373 -0.41525 -0.40604 -0.39593 -0.39150 -0.37666 -0.35126 -0.34241 -0.32969 -0.29428 -0.28049 -0.27677 -0.25374 -0.25212 -0.24927 -0.24832 -0.13941 -0.06608 -0.04044 0.02062 0.02601 0.03466 0.03599 0.03823 0.04904 0.09950 0.10688 0.11389 0.12064 0.13889 0.14593 0.16181 0.16803 0.17209 0.18178 0.21316 0.23234 0.24494 0.25923 0.26652 0.27718 0.28137 0.29504 0.30727 0.31221 0.31818 0.35116 0.35444 0.37828 0.38308 0.40516 0.41176 0.42415 0.44405 0.45178 0.46151 0.46823 0.49193 0.52370 0.55034 0.57301 0.60416 0.62488 0.69638 0.70360 0.73008 0.73504 0.75817 0.76706 0.78376 0.80193 0.82968 0.86302 0.87323 0.89128 0.92136 0.95736 0.98885 1.04638 1.06526 1.08401 1.12073 1.19402 1.27402 1.32681 1.54341 1.62702 1.69091 1.71987 6.15051 22.25232 22.40708 22.44877 22.51407 22.57082 22.67585 41.43547 41.48517 41.51334 41.52824 0.00008 0.00000 0.00000 -0.00002 -0.00005 0.00000 -0.00025 -0.00003 -0.00007 0.00000 0.00094 0.00393 -0.00805 0.00037 0.32407 0.22774 0.38969 0.16250 -0.16193 0.09195 -0.01088 0.00272 0.07505 0.01415 -0.01430 0.01608 -0.01945 -0.00683 0.01295 -0.07073 -0.01445 0.00499 -0.08107 0.01692 0.00152 0.00332 0.00042 -0.00126 -0.00114 -0.00043 -0.00325 0.00226 -0.17663 0.00420 0.00399 -0.00122 -0.02489 0.01155 -0.01452 0.00984 0.03692 -0.04226 -0.02895 -0.05128 -0.01297 0.01813 -0.00403 -0.02302 -0.01397 -0.04435 0.00643 0.01730 -0.00705 0.01651 -0.01794 0.01907 -0.05295 0.02214 0.03823 0.01061 -0.01115 0.02035 0.03027 -0.06501 -0.00406 0.13365 0.04787 -0.01386 -0.03553 -0.00406 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-0.07953 0.20680 0.00626 0.07576 0.06084 -0.19360 -0.16421 -0.09210 -0.35497 0.00881 0.03372 -0.04110 0.79371 -0.48735 -0.01201 0.57696 -0.40328 0.25598 -1.02115 -0.10174 -0.19901 -1.28414 -0.42000 -0.81735 -0.21237 0.37920 0.26846 -0.17802 0.08970 0.01735 0.48432 0.34666 0.20798 -0.00414 0.31831 -0.18140 -0.03867 -0.01827 0.04786 -0.01212 -0.04273 0.01086 0.04945 -0.00704 -0.00312 0.00336 0.00806 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 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 H 1S 2S 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 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 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.21418 0.76877 1.36710 1.14557 1.13842 0.55748 0.37118 0.36509 0.02686 0.02687 0.02199 1.13243 0.85923 0.95424 0.90243 0.97474 1.19543 1.23843 0.15568 0.39469 0.44807 1.13255 0.85914 0.97889 0.85488 1.30566 1.04222 1.02262 0.45328 0.23315 0.35433 1.13238 0.85935 0.95621 0.89193 0.99381 1.19949 1.24618 0.21054 0.42914 0.49822 1.13256 0.85914 0.97972 0.85190 1.30276 1.04236 1.02339 0.45903 0.22999 0.35046 1.17441 0.81419 0.75047 0.59627 0.71470 0.88548 0.98890 -0.00379 0.07937 0.21408 1.17442 0.81417 0.72570 0.81907 0.93670 0.82401 0.83997 0.19135 0.14502 0.19609 1.17462 0.81403 0.80923 0.21347 0.85650 0.84484 0.75193 0.04723 0.06402 0.15083 1.17444 0.81400 0.76585 0.54539 0.90534 0.92604 0.76116 0.02158 0.14264 0.19883 1.17444 0.81407 0.76666 0.52138 0.90357 0.92526 0.76544 0.01141 0.13988 0.19930 1.17465 0.81403 0.81037 0.22101 0.85338 0.84285 0.74509 0.11254 0.08869 0.15509 0.50815 0.24792 0.50672 0.22549 0.50731 0.21630 0.50661 0.19834 0.50367 0.20706 0.50373 0.20815 0.47196 0.14272 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Br O O O O C C C C C C H H H H H H H -0.003511 -0.255361 -0.236722 -0.417256 -0.231305 -0.214086 -0.666512 0.273303 -0.255279 -0.221429 0.182293 0.243930 0.267788 0.276389 0.295046 0.289267 0.288127 0.385317 0.00000 1.73962528e-01 5.78697936e-01 5.79835508e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4422 1.4709 1.4738 2.1286 -56.5684 -83.6533 -72.9934 5.7263 8.1026 3.1563 14.5033 -12.5816 -1.9217 5.7263 8.1026 3.1563 -192.2811 44.6250 24.4195 -36.1433 48.6574 28.0183 -37.1252 13.5918 8.0163 -7.6599 -3625.5969 -663.8454 -201.5743 413.6975 243.3112 186.4495 -9.3030 108.9527 -27.6722 -897.9901 -743.3760 -130.6562 13.2572 45.2814 60.1159 0 -546.4687377 7.773E-9 1.176E-5 10.7828386,-9.3541385,-1.4287001,4.2573297,6.0240483,2.3466532 C01 [X(C6H7Br1O4)] 0.1739625 0.5786979 0.5798355 @ 0.000000466 0.000012357 0.000006250 -0.000008944 -0.000006347 0.000020692 -0.000004046 -0.000005580 0.000022212 0.000015650 -0.000015466 0.000010567 0.000000839 -0.000001631 0.000000006 0.000035365 -0.000011194 -0.000011889 -0.000003968 0.000016943 -0.000014749 -0.000013417 0.000010254 -0.000037484 -0.000000315 0.000002626 0.000000984 0.000005357 -0.000002243 0.000000606 -0.000016068 0.000014388 -0.000013871 -0.000002979 0.000002378 0.000012287 -0.000017397 0.000002202 0.000006931 0.000011778 -0.000005763 -0.000003551 -0.000001919 -0.000014895 -0.000010784 0.000000420 0.000000414 0.000000879 -0.000000062 0.000002678 0.000009930 -0.000000760 -0.000001121 0.000000982 215.9657999999999 AuxInfo=1/0/N:10,9,7,6,11,8,1,4,5,3,2/CRV:1.3,2.3,5.3,6.3,9.1,10.1/rA:18BrOO1OO1CCC3C3C3C3HHHHHHH/rB:;;;;s2;s1s6;s2s3;s8;s9;s4s5s10;s6;s6;s7;s7;s9;s10;s4;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000292640 EM64L-G09RevD.01 9-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C6H7BrO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 215.9657999999999 0 1 AuxInfo=1/0/N:10,9,7,6,11,8,1,4,5,3,2/CRV:1.3,2.3,5.3,6.3,9.1,10.1/rA:18BrOO1OO1CCC3C3C3C3HHHHHHH/rB:;;;;s2;s1s6;s2s3;s8;s9;s4s5s10;s6;s6;s7;s7;s9;s10;s4;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7926.inp" -scrdir="/scratch/" chk=000292640-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 000292640 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 79 16 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 78.9183361 15.9949146 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 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 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| 0.000064 0.000019 0.038799 0.013998 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.244176e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 539.8125140345 125 287 125 41 41 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 0 215.9657999999999 AuxInfo=1/0/N:10,9,7,6,11,8,1,4,5,3,2/CRV:1.3,2.3,5.3,6.3,9.1,10.1/rA:18BrOO1OO1CCC3C3C3C3HHHHHHH/rB:;;;;s2;s1s6;s2s3;s8;s9;s4s5s10;s6;s6;s7;s7;s9;s10;s4;/rC:;;;;;;;;;;;;;;;;;; 0.000000 3.348818 0.000000 5.141659 2.338522 0.000000 8.750018 5.987480 5.125365 0.000000 7.561795 5.114215 5.241702 2.330805 0.000000 2.948361 1.483933 2.748471 7.271394 6.577071 0.000000 2.023454 2.423608 4.229947 8.402048 7.370840 1.516806 0.000000 4.516266 1.400550 1.254681 4.839021 4.424228 2.441964 3.716243 0.000000 5.287761 2.359226 2.452514 3.645792 2.941671 3.734730 4.765501 1.484184 0.000000 6.540353 3.637364 2.940667 2.369472 2.451958 4.902292 6.055345 2.475256 1.361009 0.000000 7.538161 4.828675 4.423059 1.401568 1.253797 6.204700 7.214628 3.848109 2.475602 1.483909 0.000000 3.938076 2.113598 2.823441 7.498007 6.957190 1.108813 2.162783 2.773008 4.106934 5.166704 6.507916 0.000000 3.069830 2.125437 2.586396 7.368585 6.918796 1.103756 2.195922 2.647435 4.032193 5.045657 6.417667 1.792909 0.000000 2.545170 3.391806 4.879597 9.362421 8.430377 2.167536 1.100651 4.578900 5.750031 6.998103 8.219131 2.472115 2.595550 0.000000 2.548959 2.601489 4.697804 8.419809 7.165526 2.183010 1.099801 3.978274 4.793645 6.131833 7.158109 2.596371 3.110298 1.811524 0.000000 5.058421 2.493979 3.383884 4.069582 2.677190 3.977138 4.694969 2.219097 1.095170 2.144125 2.711832 4.453261 4.447960 5.755720 4.525818 0.000000 7.004774 4.063966 2.674504 2.508240 3.382751 5.108903 6.424099 2.710402 2.143627 1.094949 2.218471 5.260859 5.085658 7.269289 6.635950 3.120634 0.000000 9.445945 6.777515 6.081532 0.995596 2.412511 8.117353 9.175009 5.709693 4.418293 3.238762 1.971093 8.369761 8.257003 10.167612 9.126419 4.662707 3.495340 0.000000 C6H7BrO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 215.9657999999999 AuxInfo=1/0/N:10,9,7,6,11,8,1,4,5,3,2/CRV:1.3,2.3,5.3,6.3,9.1,10.1/rA:18BrOO1OO1CCC3C3C3C3HHHHHHH/rB:;;;;s2;s1s6;s2s3;s8;s9;s4s5s10;s6;s6;s7;s7;s9;s10;s4;/rC:;;;;;;;;;;;;;;;;;; 1.6920225 0.2244883 0.2063383 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= 3160 NPrTT= 15990 LenC2= 2884 LenP2D= 9961. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 125 RedAO= T EigKep= 2.92D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 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= 124 124 124 124 124 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -546.225426262737 -546.054064861588 0.171361401149 -546.359628924288 -0.305564062700 -546.405088963938 -0.045460039650 -546.464058279964 -0.058969316026 -546.468336935668 -0.004278655704 -546.468629301815 -0.000292366147 -546.468680291670 -0.000050989855 -546.468702211096 -0.000021919426 -546.468703290526 -0.000001079430 -546.468703401972 -0.000000111446 -546.468703430156 -0.000000028185 -546.468703431095 -0.000000000939 -546.468703431349 -0.000000000253 -546.468703431366 -0.000000000018 -546.468703431 15 5.352185992214e+02 -2.355125857980e+03 7.336260412930e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=32079040. IVT= 67165 IEndB= 67165 NGot= 402653184 MDV= 371574270 LenX= 371574270 LenY= 371558204 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= 7875 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= 402652875 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=32025815. 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= 7875 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. 55 vectors produced by pass 0 Test12= 6.04D-15 1.75D-09 XBig12= 2.46D+02 8.46D+00. AX will form 55 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 6.04D-15 1.75D-09 XBig12= 1.14D+02 2.21D+00. 54 vectors produced by pass 2 Test12= 6.04D-15 1.75D-09 XBig12= 4.85D-01 8.48D-02. 54 vectors produced by pass 3 Test12= 6.04D-15 1.75D-09 XBig12= 3.37D-04 2.17D-03. 41 vectors produced by pass 4 Test12= 6.04D-15 1.75D-09 XBig12= 3.33D-08 2.20D-05. 8 vectors produced by pass 5 Test12= 6.04D-15 1.75D-09 XBig12= 5.77D-12 3.02D-07. 2 vectors produced by pass 6 Test12= 6.04D-15 1.75D-09 XBig12= 7.41D-16 3.01D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 268 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 97.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 139.881 5.075 90.099 7.059 -0.659 62.042 213.781 -2.227 179.803 23.184 -18.542 114.628 (Enter /mnt/data/applications/G09/g09/l716.exe) PT418.300S Mon Apr 9 21:51:40 2018 -18.83048 -18.82706 -18.78249 -18.78175 -10.05648 -10.05191 -9.98707 -9.97277 -9.95549 -9.95473 -1.03161 -1.03033 -0.95321 -0.95192 -0.77537 -0.76100 -0.70684 -0.65675 -0.60004 -0.55672 -0.51813 -0.49773 -0.46105 -0.44629 -0.43583 -0.42373 -0.41524 -0.40604 -0.39593 -0.39149 -0.37665 -0.35126 -0.34241 -0.32968 -0.29428 -0.28049 -0.27676 -0.25373 -0.25211 -0.24926 -0.24832 -0.13941 -0.06608 -0.04043 0.02062 0.02602 0.03459 0.03594 0.03817 0.04896 0.09949 0.10687 0.11389 0.12065 0.13889 0.14593 0.16182 0.16803 0.17211 0.18177 0.21317 0.23236 0.24495 0.25924 0.26653 0.27720 0.28140 0.29505 0.30728 0.31221 0.31819 0.35119 0.35445 0.37830 0.38307 0.40518 0.41179 0.42415 0.44406 0.45174 0.46152 0.46825 0.49192 0.52373 0.55034 0.57302 0.60418 0.62487 0.69641 0.70360 0.73010 0.73504 0.75818 0.76709 0.78376 0.80195 0.82968 0.86302 0.87324 0.89129 0.92137 0.95736 0.98887 1.04639 1.06527 1.08401 1.12075 1.19403 1.27403 1.32684 1.54340 1.62699 1.69088 1.71987 6.15053 22.25233 22.40708 22.44877 22.51407 22.57082 22.67586 41.43547 41.48517 41.51334 41.52825 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Br O O O O C C C C C C H H H H H H H -0.003487 -0.255401 -0.236769 -0.417257 -0.231324 -0.214031 -0.666571 0.273427 -0.255288 -0.221417 0.182323 0.243912 0.267780 0.276393 0.295053 0.289240 0.288100 0.385317 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Br O O O O C C C C C C -0.003487 -0.255401 -0.236769 -0.031941 -0.231324 0.297660 -0.095125 0.273427 0.033953 0.066684 0.182323 0.00000 3.68248071e-02 6.71903328e-01 4.98512285e-01 1.39881022e+02 5.07526854e+00 9.00993070e+01 7.05893288e+00 -6.58913796e-01 6.20423858e+01 -4.9586 -4.4450 -0.0007 0.0002 0.0003 2.8167 16.3897 34.0844 47.4858 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 15.3777 34.0681 47.4831 81.5689 107.5989 157.5849 184.1419 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