Gaussian 09 GINC-KIMIK2064 CBGUSER 000219589 EM64L-G09RevD.01 27-Nov-2017 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 368.00019999999984 0 1 AuxInfo=1/0/N:16,17,12,13,10,11,14,15,8,9,6,7,1,2,4,5,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:25BrBrSOOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s3;s3;s4s6;s5s7;s6;s7;s8;s9;s1s10;s2s11;s12s14;s13s15;s10;s11;s12;s13;s16;s17;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1061.inp" -scrdir="/scratch/" chk=000219589.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 000219589 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 79 79 32 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 78.9183361 78.9183361 31.9720718 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 3 3 4 4 5 5 6 6 7 7 8 9 10 10 11 11 12 12 13 13 14 15 16 17 14 15 6 7 8 24 9 25 8 10 9 11 12 13 14 18 15 19 16 20 17 21 16 17 22 23 1.9039 1.9039 1.746 1.746 1.3587 1.0035 1.3587 1.0035 1.4044 1.3992 1.4044 1.3992 1.4132 1.4133 1.393 1.0935 1.393 1.0935 1.3876 1.0897 1.3876 1.0897 1.4075 1.4075 1.0937 1.0937 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 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 A32 A33 A34 A35 A36 A37 A38 A39 6 8 9 3 3 8 3 3 9 4 4 6 5 5 7 6 6 14 7 7 15 8 8 16 9 9 17 1 1 10 2 2 11 12 12 14 13 13 15 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 7 24 25 8 10 10 9 11 11 6 12 12 7 13 13 14 18 18 15 19 19 16 20 20 17 21 21 10 16 16 11 17 17 14 22 22 15 23 23 104.3106 113.161 113.1622 118.3234 121.8195 119.8152 118.323 121.8202 119.8149 123.8798 115.1615 120.9587 123.8803 115.1611 120.9586 118.9416 120.2884 120.7696 118.9418 120.2884 120.7693 118.8869 119.2433 121.8696 118.8871 119.2431 121.8696 119.4486 119.0335 121.5178 119.4486 119.0336 121.5178 119.8794 119.926 120.1945 119.8793 119.9261 120.1946 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 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 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 7 7 6 6 24 24 25 25 3 3 10 10 3 3 8 8 3 3 11 11 3 3 9 9 4 4 6 6 5 5 7 7 6 6 18 18 7 7 19 19 8 8 20 20 9 9 21 21 1 1 10 10 2 2 11 11 3 3 3 3 4 4 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 6 6 7 7 8 8 9 9 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 8 10 9 11 6 12 7 13 4 12 4 12 14 18 14 18 5 13 5 13 15 19 15 19 16 20 16 20 17 21 17 21 1 16 1 16 2 17 2 17 14 22 14 22 15 23 15 23 12 22 12 22 13 23 13 23 106.9254 -75.4337 106.9484 -75.4108 1.573 -178.3799 1.5568 -178.3945 -2.4804 177.4699 179.83 -0.2197 -177.4172 2.8122 0.1892 -179.5814 -2.4804 177.4682 179.83 -0.2213 -177.4162 2.8134 0.1902 -179.5802 -179.8823 -0.0272 0.1633 -179.9817 -179.8828 -0.0282 0.1643 -179.9811 179.9314 -0.1091 -0.2991 179.6603 179.9313 -0.1088 -0.2994 179.6605 -0.0796 179.9014 -179.9307 0.0502 -0.0793 179.9014 -179.9299 0.0508 -179.9854 0.0337 0.055 -179.926 -179.9859 0.0334 0.054 -179.9266 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|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-06 131 150 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 25 25 25 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= 7260 NPrTT= 35861 LenC2= 6729 LenP2D= 22061. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 196 RedAO= T EigKep= 5.59D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 131 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00882 0.01085 0.01865 0.01886 0.01932 0.01988 0.02020 0.02035 0.02059 0.02059 0.02078 0.02080 0.02100 0.02102 0.02119 0.02126 0.02144 0.02152 0.02163 0.02167 0.02238 0.02823 0.13821 0.15761 0.16000 0.16000 0.16000 0.16000 0.16042 0.16173 0.18062 0.18514 0.19115 0.22373 0.22430 0.23420 0.23498 0.24610 0.24859 0.24871 0.24997 0.24999 0.25000 0.25001 0.25471 0.27588 0.30882 0.34388 0.34393 0.34415 0.34518 0.34848 0.34882 0.41010 0.41059 0.41686 0.41794 0.44349 0.44565 0.44776 0.45396 0.45822 0.46207 0.47078 0.47218 0.47734 0.49129 0.50971 0.53203 RFO step: Lambda=-4.87425646D-08. 1 2 0.00093986 0.00000029 0.00000017 0.00000010 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 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 A32 A33 A34 A35 A36 A37 A38 A39 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 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 3.70719 3.70718 3.51340 3.51341 2.63331 1.88639 2.63331 1.88639 2.68716 2.66796 2.68716 2.66796 2.67489 2.67489 2.66102 2.06614 2.66102 2.06614 2.66082 2.06604 2.66082 2.06604 2.67086 2.67086 2.06632 2.06632 1.76093 1.90977 1.90977 2.05366 2.12123 2.10819 2.05366 2.12123 2.10819 2.14671 2.05323 2.08322 2.14671 2.05323 2.08322 2.07340 2.10313 2.10665 2.07340 2.10313 2.10665 2.09845 2.07121 2.11353 2.09845 2.07121 2.11353 2.08113 2.08574 2.11631 2.08113 2.08574 2.11631 2.08678 2.09446 2.10195 2.08678 2.09446 2.10195 1.81463 -1.34271 1.81469 -1.34265 0.04449 -3.10376 0.04444 -3.10380 -0.01932 3.12903 3.13791 0.00307 -3.13106 0.01463 -0.00571 3.13998 -0.01932 3.12903 3.13790 0.00307 -3.13106 0.01463 -0.00571 3.13999 -3.13395 0.00508 0.00124 3.14028 -3.13395 0.00508 0.00125 3.14028 -3.14053 0.00415 -0.00304 -3.14155 -3.14053 0.00415 -0.00304 -3.14155 -0.00279 3.14010 3.14142 0.00112 -0.00279 3.14009 3.14142 0.00113 -3.13843 0.00186 0.00007 3.14036 -3.13843 0.00186 0.00007 3.14036 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00003 -0.00001 -0.00003 0.00004 0.00001 0.00004 0.00001 -0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00004 -0.00005 -0.00005 0.00001 0.00001 -0.00003 0.00001 0.00001 -0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00012 -0.00012 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00002 0.00001 0.00001 -0.00003 0.00001 -0.00003 0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00002 0.00002 0.00000 0.00000 0.00017 -0.00011 -0.00011 0.00000 0.00005 -0.00005 0.00000 0.00005 -0.00005 0.00001 -0.00005 0.00004 0.00001 -0.00005 0.00004 0.00002 -0.00005 0.00003 0.00002 -0.00005 0.00003 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00001 -0.00003 0.00002 0.00001 -0.00003 0.00002 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00000 0.00098 0.00094 0.00099 0.00094 -0.00022 -0.00009 -0.00023 -0.00009 0.00010 -0.00004 0.00014 0.00000 0.00002 0.00006 -0.00002 0.00001 0.00010 -0.00004 0.00014 0.00000 0.00002 0.00006 -0.00002 0.00001 -0.00012 -0.00012 0.00001 0.00001 -0.00012 -0.00012 0.00001 0.00001 0.00003 0.00003 -0.00001 -0.00001 0.00003 0.00003 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00002 -0.00003 -0.00002 -0.00003 -0.00002 -0.00003 -0.00002 -0.00003 0.00005 0.00005 0.00009 0.00009 0.00001 -0.00004 0.00001 -0.00004 0.00009 0.00000 0.00009 0.00000 -0.00005 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00014 -0.00014 0.00003 0.00000 -0.00004 0.00003 0.00000 -0.00004 -0.00003 0.00006 -0.00002 -0.00003 0.00006 -0.00002 0.00005 -0.00003 -0.00002 0.00005 -0.00003 -0.00002 0.00005 -0.00005 -0.00001 0.00005 -0.00005 -0.00001 0.00001 0.00002 -0.00003 0.00001 0.00002 -0.00003 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00031 -0.00035 -0.00033 -0.00037 0.00059 0.00054 0.00061 0.00055 -0.00008 -0.00002 -0.00004 0.00002 0.00002 0.00004 -0.00001 0.00000 -0.00008 -0.00002 -0.00004 0.00002 0.00002 0.00004 -0.00002 0.00000 0.00007 0.00010 0.00001 0.00004 0.00007 0.00010 0.00001 0.00004 0.00007 -0.00002 0.00006 -0.00003 0.00007 -0.00002 0.00006 -0.00003 -0.00005 0.00001 -0.00008 -0.00002 -0.00005 0.00001 -0.00008 -0.00002 -0.00004 -0.00010 0.00005 -0.00001 -0.00004 -0.00010 0.00005 -0.00001 0.00005 0.00005 -0.00003 -0.00003 0.00000 -0.00006 0.00000 -0.00006 0.00008 0.00002 0.00008 0.00002 -0.00004 -0.00004 -0.00003 0.00001 -0.00003 0.00001 -0.00002 0.00002 -0.00002 0.00002 0.00003 0.00003 -0.00001 -0.00001 0.00019 -0.00024 -0.00025 0.00004 0.00005 -0.00009 0.00004 0.00005 -0.00009 -0.00003 0.00001 0.00002 -0.00003 0.00001 0.00002 0.00007 -0.00008 0.00001 0.00007 -0.00008 0.00001 0.00005 -0.00006 0.00001 0.00005 -0.00006 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00003 0.00001 0.00003 -0.00003 0.00001 0.00003 0.00067 0.00059 0.00065 0.00057 0.00037 0.00045 0.00038 0.00046 0.00002 -0.00006 0.00010 0.00002 0.00004 0.00009 -0.00004 0.00001 0.00002 -0.00006 0.00010 0.00002 0.00005 0.00009 -0.00004 0.00001 -0.00005 -0.00002 0.00003 0.00006 -0.00005 -0.00002 0.00003 0.00006 0.00010 0.00001 0.00005 -0.00004 0.00010 0.00001 0.00005 -0.00004 -0.00005 0.00002 -0.00009 -0.00002 -0.00005 0.00002 -0.00009 -0.00002 -0.00006 -0.00013 0.00004 -0.00003 -0.00006 -0.00013 0.00004 -0.00003 3.70723 3.70723 3.51337 3.51338 2.63330 1.88634 2.63330 1.88634 2.68725 2.66799 2.68725 2.66799 2.67485 2.67485 2.66100 2.06615 2.66100 2.06615 2.66080 2.06606 2.66080 2.06606 2.67089 2.67089 2.06632 2.06632 1.76112 1.90952 1.90952 2.05370 2.12128 2.10810 2.05369 2.12128 2.10810 2.14668 2.05324 2.08325 2.14669 2.05324 2.08324 2.07347 2.10305 2.10666 2.07347 2.10305 2.10666 2.09849 2.07115 2.11354 2.09849 2.07115 2.11354 2.08114 2.08574 2.11630 2.08114 2.08574 2.11630 2.08675 2.09446 2.10198 2.08675 2.09446 2.10198 1.81530 -1.34212 1.81534 -1.34208 0.04486 -3.10331 0.04482 -3.10334 -0.01930 3.12898 3.13801 0.00309 -3.13102 0.01473 -0.00575 3.13999 -0.01929 3.12897 3.13800 0.00309 -3.13102 0.01473 -0.00574 3.14000 -3.13400 0.00506 0.00127 3.14033 -3.13400 0.00506 0.00127 3.14033 -3.14043 0.00416 -0.00299 3.14159 -3.14043 0.00416 -0.00299 3.14159 -0.00285 3.14011 3.14133 0.00111 -0.00285 3.14011 3.14134 0.00111 -3.13849 0.00173 0.00011 3.14033 -3.13849 0.00173 0.00011 3.14033 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000054 0.000013 0.002664 0.000940 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.204774e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 3 3 4 4 5 5 6 6 7 7 8 9 10 10 11 11 12 12 13 13 14 15 16 17 14 15 6 7 8 24 9 25 8 10 9 11 12 13 14 18 15 19 16 20 17 21 16 17 22 23 1.9618 1.9618 1.8592 1.8592 1.3935 0.9982 1.3935 0.9982 1.422 1.4118 1.422 1.4118 1.4155 1.4155 1.4082 1.0934 1.4082 1.0934 1.408 1.0933 1.408 1.0933 1.4134 1.4134 1.0935 1.0935 -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 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 A32 A33 A34 A35 A36 A37 A38 A39 6 8 9 3 3 8 3 3 9 4 4 6 5 5 7 6 6 14 7 7 15 8 8 16 9 9 17 1 1 10 2 2 11 12 12 14 13 13 15 3 4 5 6 6 6 7 7 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= 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 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 7 7 6 6 24 24 25 25 3 3 10 10 3 3 8 8 3 3 11 11 3 3 9 9 4 4 6 6 5 5 7 7 6 6 18 18 7 7 19 19 8 8 20 20 9 9 21 21 1 1 10 10 2 2 11 3 3 3 3 4 4 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 6 6 7 7 8 8 9 9 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 8 10 9 11 6 12 7 13 4 12 4 12 14 18 14 18 5 13 5 13 15 19 15 19 16 20 16 20 17 21 17 21 1 16 1 16 2 17 2 17 14 22 14 22 15 23 15 23 12 22 12 22 13 23 13 103.9709 -76.9318 103.9741 -76.9283 2.5488 -177.8322 2.5463 -177.8346 -1.1069 179.2805 179.7887 0.1761 -179.3966 0.8383 -0.3273 179.9077 -1.1068 179.2804 179.7885 0.1756 -179.3966 0.8383 -0.327 179.908 -179.5622 0.2912 0.0711 179.9245 -179.5621 0.2911 0.0714 179.9246 -179.939 0.2377 -0.1745 180.0022 -179.939 0.2376 -0.1745 180.0022 -0.1601 179.9142 179.9901 0.0644 -0.1601 179.9141 179.9903 0.0645 -179.8188 0.1066 0.0041 179.9295 -179.8189 0.1066 0.004 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 368.00019999999984 AuxInfo=1/0/N:16,17,12,13,10,11,14,15,8,9,6,7,1,2,4,5,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:25BrBrSOOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s3;s3;s4s6;s5s7;s6;s7;s8;s9;s1s10;s2s11;s12s14;s13s15;s10;s11;s12;s13;s16;s17;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.748058 0.000000 5.601670 5.601682 0.000000 6.031207 6.053894 3.018539 0.000000 6.054914 6.031210 3.018542 5.929277 0.000000 4.164723 6.042610 1.745961 2.438413 3.992790 0.000000 6.042887 4.164725 1.745963 3.992390 2.438422 2.757491 0.000000 4.675405 6.233162 2.710594 1.358737 5.325146 1.404372 3.700751 0.000000 6.233898 4.675407 2.710591 5.324881 1.358738 3.700965 1.404375 4.865345 0.000000 2.858903 6.716415 2.753549 3.694601 3.967623 1.399162 3.429640 2.425669 3.944581 0.000000 6.716453 2.858903 2.753561 3.966865 3.694607 3.429425 1.399163 3.944033 2.425669 4.235164 0.000000 4.166704 7.066884 4.038894 2.340149 6.388976 2.451837 4.910832 1.413249 5.977613 2.827049 5.066982 0.000000 7.067776 4.166703 4.038894 6.388562 2.340146 4.911013 2.451840 5.977523 1.413251 5.067562 2.827046 7.011506 0.000000 1.903903 7.474043 4.032819 4.127973 5.282567 2.405129 4.677910 2.771545 5.226233 1.393048 5.267455 2.419173 6.228044 0.000000 7.474296 1.903903 4.032829 5.281769 4.127976 4.677770 2.405132 5.225716 2.771547 5.267595 1.393048 6.227483 2.419171 6.236684 0.000000 2.864788 7.640349 4.550289 3.613741 6.362377 2.806029 5.303745 2.411915 6.119660 2.443696 5.630201 1.387589 7.111576 1.407507 6.670249 0.000000 7.640998 2.864788 4.550295 6.361743 3.613740 5.303778 2.806034 6.119354 2.411919 5.630598 2.443696 7.111295 1.387588 6.670571 1.407507 7.347768 0.000000 2.976489 6.894963 2.922002 4.597479 3.219105 2.167159 3.362174 3.419633 3.474640 1.093466 4.388480 3.920484 4.572127 2.166749 5.271191 3.435650 5.357937 0.000000 6.894659 2.976484 2.922022 3.218126 4.597489 3.361767 2.167160 3.473836 3.419635 4.388220 1.093466 4.571232 3.920481 5.270738 2.166746 5.357211 3.435648 4.789621 0.000000 5.034854 7.469634 4.875281 2.538659 7.388418 3.429707 5.740146 2.165492 6.898279 3.916408 5.718592 1.089695 7.891323 3.420845 6.860205 2.170144 7.866269 5.009863 5.056464 0.000000 7.470785 5.034852 4.875278 7.388084 2.538650 5.740410 3.429709 6.898295 2.165492 5.719301 3.916405 7.891469 1.089695 6.860951 3.420842 7.866732 2.170143 5.057492 5.009860 8.816955 0.000000 2.970005 8.437902 5.643903 4.491391 7.363887 3.899652 6.354654 3.408604 7.135826 3.429669 6.614318 2.153092 8.067511 2.173869 7.587534 1.093704 8.264046 4.332494 6.308000 2.508665 8.793737 0.000000 8.438643 2.970006 5.643909 7.363208 4.491388 6.354691 3.899657 7.135503 3.408607 6.614745 3.429668 8.067208 2.153092 7.587894 2.173868 8.264054 1.093703 6.308773 4.332492 8.793227 2.508664 9.131801 0.000000 6.540575 5.706819 2.483142 1.003501 5.439659 2.548103 3.466222 1.981351 4.815468 3.934699 3.484786 3.223291 5.891951 4.654636 4.835466 4.385418 5.891329 4.668071 2.782198 3.534378 6.894184 5.341975 6.909883 0.000000 5.707458 6.540598 2.483167 5.439796 1.003499 3.466564 2.548131 4.815761 1.981363 3.485311 3.934727 5.892346 3.223298 4.836029 4.654659 5.891833 4.385432 2.782786 4.668104 6.894547 3.534374 6.910416 5.341986 4.966169 0.000000 0.3742373 0.1155253 0.1109833 -9.96724 -9.96724 -9.95623 -9.95621 -9.93909 -9.93908 -9.93413 -9.93413 -9.92731 -9.92730 -7.73377 -5.75668 -5.75048 -5.74321 -1.00567 -1.00510 -0.83611 -0.82318 -0.79421 -0.76801 -0.75519 -0.71861 -0.69107 -0.68261 -0.66390 -0.60594 -0.57680 -0.57248 -0.56459 -0.52947 -0.50931 -0.47895 -0.46496 -0.44936 -0.43302 -0.42332 -0.41788 -0.41490 -0.40733 -0.38995 -0.37224 -0.36164 -0.36153 -0.35319 -0.34038 -0.33854 -0.33726 -0.32221 -0.31991 -0.27589 -0.27116 -0.26674 -0.26376 -0.26320 -0.25803 -0.24330 -0.21011 -0.20916 -0.07332 -0.07308 -0.05117 -0.05046 -0.04002 -0.03751 0.00854 0.02537 0.02568 0.03749 0.04089 0.04753 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9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.12824 -18.81164 -18.81163 -9.99409 -9.99408 -9.96724 -9.96724 -9.95623 -9.95621 -9.93909 -9.93908 -9.93413 -9.93413 -9.92731 -9.92730 -7.73377 -5.75668 -5.75048 -5.74321 -1.00567 -1.00510 -0.83611 -0.82318 -0.79421 -0.76801 -0.75519 -0.71861 -0.69107 -0.68261 -0.66390 -0.60594 -0.57680 -0.57248 -0.56459 -0.52947 -0.50931 -0.47895 -0.46496 -0.44936 -0.43302 -0.42332 -0.41788 -0.41490 -0.40733 -0.38995 -0.37224 -0.36164 -0.36153 -0.35319 -0.34038 -0.33854 -0.33726 -0.32221 -0.31991 -0.27589 -0.27116 -0.26674 -0.26376 -0.26320 -0.25803 -0.24330 -0.21011 -0.20916 -0.07332 -0.07308 -0.05117 -0.05046 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-124.7425 -5.7091 0.0002 -0.0007 3.2821 -3.3542 0.0720 -5.7091 0.0002 -0.0007 -0.0272 0.0008 -60.2159 0.0022 -0.0080 16.5643 0.0078 -0.0071 -20.1347 -14.0607 -5175.7725 -2357.3223 -1203.9275 -861.6096 -0.1636 -653.5536 0.0423 -0.1829 0.0457 -1357.2184 -1103.8649 -562.1070 0.0087 -0.0663 -226.3320 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 368.00019999999984 AuxInfo=1/0/N:16,17,12,13,10,11,14,15,8,9,6,7,1,2,4,5,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:25BrBrSOOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s3;s3;s4s6;s5s7;s6;s7;s8;s9;s1s10;s2s11;s12s14;s13s15;s10;s11;s12;s13;s16;s17;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.865482 0.000000 5.768348 5.768351 0.000000 6.172263 6.059890 3.081550 0.000000 6.060043 6.172263 3.081549 5.989599 0.000000 4.240032 6.164623 1.859213 2.474293 4.042904 0.000000 6.164668 4.240031 1.859215 4.042845 2.474293 2.867040 0.000000 4.779848 6.272277 2.816701 1.393486 5.379547 1.421985 3.777736 0.000000 6.272390 4.779849 2.816701 5.379508 1.393486 3.777767 1.421985 4.922258 0.000000 2.920636 6.847488 2.862839 3.755333 3.983501 1.411825 3.533352 2.463871 3.996875 0.000000 6.847496 2.920636 2.862842 3.983386 3.755333 3.533317 1.411825 3.996791 2.463872 4.345753 0.000000 4.248283 7.042799 4.143905 2.403253 6.404849 2.449368 4.959385 1.415492 5.989232 2.838784 5.088201 0.000000 7.042935 4.248283 4.143905 6.404789 2.403252 4.959411 2.449367 5.989218 1.415492 5.088289 2.838785 6.957861 0.000000 1.961758 7.544489 4.162211 4.210710 5.287586 2.427240 4.764757 2.818098 5.250750 1.408152 5.351754 2.438020 6.195924 0.000000 7.544529 1.961758 4.162213 5.287467 4.210710 4.764733 2.427240 5.250671 2.818099 5.351774 1.408152 6.195839 2.438020 6.269486 0.000000 2.928664 7.642084 4.680093 3.699373 6.370405 2.821735 5.370778 2.448114 6.130524 2.458813 5.678760 1.408048 7.050628 1.413357 6.654374 0.000000 7.642183 2.928664 4.680094 6.370311 3.699372 5.370780 2.821734 6.130478 2.448115 5.678819 2.458814 7.050585 1.408048 6.654422 1.413357 7.286381 0.000000 3.024740 7.082557 3.008687 4.649819 3.239073 2.180730 3.483448 3.455780 3.553206 1.093354 4.528146 3.932137 4.640099 2.179560 5.404100 3.450190 5.462532 0.000000 7.082516 3.024740 3.008691 3.238923 4.649820 3.483384 2.180730 3.553084 3.455781 4.528107 1.093355 4.639965 3.932137 5.404034 2.179560 5.462426 3.450190 4.942257 0.000000 5.112176 7.401402 4.980523 2.601140 7.409826 3.433481 5.782004 2.164237 6.907622 3.931936 5.722336 1.093299 7.827085 3.437837 6.804152 2.183585 7.784597 5.025286 5.106298 0.000000 7.401576 5.112175 4.980522 7.409778 2.601139 5.782042 3.433480 6.907624 2.164237 5.722443 3.931936 7.827107 1.093299 6.804264 3.437837 7.784666 2.183585 5.106452 5.025286 8.742550 0.000000 3.031363 8.401892 5.773486 4.573762 7.364090 3.915179 6.411923 3.438634 7.132999 3.447634 6.647468 2.172102 7.981312 2.181474 7.544444 1.093451 8.170133 4.351481 6.402325 2.519516 8.682013 0.000000 8.402004 3.031362 5.773487 7.363990 4.573762 6.411925 3.915178 7.132950 3.438634 6.647531 3.447635 7.981266 2.172101 7.544497 2.181474 8.170133 1.093451 6.402438 4.351481 8.681937 2.519516 8.997007 0.000000 6.602153 5.776751 2.456159 0.998236 5.453034 2.512862 3.483367 1.965543 4.843129 3.915874 3.505408 3.239205 5.908310 4.663638 4.872072 4.410940 5.924467 4.638312 2.808359 3.576517 6.914890 5.371310 6.946890 0.000000 5.776838 6.602154 2.456156 5.453044 0.998236 3.483409 2.512862 4.843162 1.965542 3.505480 3.915875 5.908357 3.239205 4.872147 4.663638 5.924530 4.410940 2.808446 4.638313 6.914931 3.576517 6.946957 5.371310 4.907207 0.000000 0.3565592 0.1127021 0.1088033 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= 190 190 192 192 192 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 7260 NPrTT= 35861 LenC2= 6711 LenP2D= 21878. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 196 RedAO= T EigKep= 6.21D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 191 191 191 192 192 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -1036.17648565721 -1036.22098552413 -0.044499866922 -1036.41326427253 -0.192278748401 -1036.41404897497 -0.000784702440 -1036.44252290036 -0.028473925383 -1036.44303422475 -0.000511324398 -1036.44309372271 -0.000059497961 -1036.44309996913 -0.000006246418 -1036.44310047501 -0.000000505881 -1036.44310057571 -0.000000100700 -1036.44310059241 -0.000000016694 -1036.44310059308 -0.000000000676 -1036.44310059312 -0.000000000034 -1036.44310059313 -0.000000000018 -1036.44310059 14 1.015538980218e+03 -4.796783840522e+03 1.558022719933e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329259. IVT= 136200 IEndB= 136200 NGot= 402653184 MDV= 216146514 LenX= 216146514 LenY= 216107657 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 1.39046862e-04 7.66023549e-05 -4.10692628e-01 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 35 35 16 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.005456404 0.018510454 0.010884738 -0.005453837 -0.018509629 0.010887342 0.000005114 0.000003699 -0.060119200 -0.011371602 -0.026730180 -0.017726429 0.011368969 0.026730448 -0.017725471 0.022288373 0.002529044 0.018944385 -0.022293704 -0.002527664 0.018941917 0.012203489 0.000513760 0.007812254 -0.012203067 -0.000516134 0.007808865 -0.002590882 0.008200448 0.001403692 0.002593327 -0.008199750 0.001405846 -0.002989711 -0.002970195 -0.003106351 0.002989929 0.002970121 -0.003107071 0.000770328 -0.005390822 -0.000520206 -0.000770789 0.005390702 -0.000522123 0.009427421 0.004294390 0.008228037 -0.009428001 -0.004295528 0.008226819 0.000265070 0.000541284 -0.000105183 -0.000264954 -0.000542052 -0.000104791 0.000487454 -0.001856889 -0.000376943 -0.000487800 0.001856970 -0.000377398 0.000089750 0.000635267 0.000194564 -0.000089844 -0.000635047 0.000195011 0.004799644 0.003758737 0.004430163 -0.004801082 -0.003761433 0.004427531 0.060119200 0.011428739 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1036.46026496503 -1036.46029105982 -0.000026094790 -1036.46029104599 0.000000013833 -1036.46029115863 -0.000000112645 -1036.46029119702 -0.000000038392 -1036.46029119981 -0.000000002790 -1036.46029119989 -0.000000000078 -1036.46029119991 -0.000000000017 -1036.46029119993 -0.000000000023 -1036.46029120 9 1.014592012751e+03 -4.754846206960e+03 1.537584656757e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329259. IVT= 136200 IEndB= 136200 NGot= 402653184 MDV= 216146514 LenX= 216146514 LenY= 216107657 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.137962 -18.812798 -18.812798 -9.999509 -9.999504 -9.976261 -9.976258 -9.969451 -9.969435 -9.946153 -9.946150 -9.940820 -9.940817 -9.934272 -9.934269 -7.738771 -5.761771 -5.756729 -5.748575 -0.995799 -0.995391 -0.824330 -0.817877 -0.775423 -0.761199 -0.747531 -0.713951 -0.691392 -0.684517 -0.664277 -0.597903 -0.575839 -0.569281 -0.560669 -0.521830 -0.509786 -0.473156 -0.462411 -0.442474 -0.432438 -0.423107 -0.419642 -0.412049 -0.400380 -0.384466 -0.375821 -0.362733 -0.362008 -0.350856 -0.337291 -0.334248 -0.334218 -0.325868 -0.322049 -0.273160 -0.271538 -0.267219 -0.264813 -0.264054 -0.260118 -0.248885 -0.215630 -0.214542 -0.081668 -0.079488 -0.061198 -0.058774 -0.055339 -0.052623 -0.010222 -0.005013 0.012683 0.035435 0.040936 0.045304 0.048982 0.052479 0.053190 0.059913 0.075379 0.087004 0.107466 0.109959 0.130879 0.133074 0.138302 0.141905 0.160531 0.161185 0.187235 0.192309 0.192841 0.206101 0.210699 0.217838 0.249166 0.264513 0.270024 0.272155 0.301282 0.302760 0.315857 0.319816 0.330122 0.331221 0.336341 0.343901 0.350477 0.351792 0.354946 0.362775 0.367463 0.369449 0.376480 0.378051 0.381527 0.384905 0.390378 0.395189 0.396193 0.402976 0.411954 0.419883 0.444268 0.447623 0.457228 0.459529 0.470773 0.485631 0.490493 0.492258 0.500634 0.503765 0.516286 0.536023 0.558423 0.578355 0.584672 0.611074 0.613257 0.635825 0.677030 0.678795 0.688699 0.690728 0.702790 0.730310 0.735447 0.735535 0.746286 0.768405 0.808763 0.870882 0.902289 0.903274 0.918697 0.923827 0.928013 0.953363 0.957047 0.966795 0.985418 1.006410 1.057907 1.085690 1.099905 1.132952 1.145694 1.149888 1.245669 1.300936 1.391654 1.393490 1.704408 1.715768 5.107064 5.161606 5.221310 7.337361 7.544231 7.623660 22.222515 22.270716 22.479807 22.501160 22.543756 22.552606 22.600431 22.613251 22.644023 22.659129 22.739436 22.755949 41.503887 41.508744 191.780492 121.096022 29.116434 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1.624317 1.559857 1.691348 2.068042 2.056564 2.361142 1.647439 1.614474 2.318881 1.670969 1.801915 1.703328 1.336574 1.960866 1.777107 1.258215 1.857791 2.118354 1.996793 1.852058 1.901199 1.579752 2.218794 2.500477 2.285358 3.210043 3.083425 2.175879 2.822885 2.016856 2.573476 2.214906 2.597338 2.111231 2.593505 2.330832 2.351562 2.308224 2.287352 2.476316 2.882377 2.809374 2.850574 2.691345 2.991153 2.707223 2.986192 2.987175 2.795667 3.028048 2.757215 3.052627 3.098186 2.900927 3.058543 3.044213 2.552104 2.604800 2.652190 2.752086 2.912190 2.860819 5.101683 5.124605 13.876861 13.835924 13.852389 13.734874 3.391262 19.464116 57.401800 57.402444 57.401707 57.401958 57.406787 57.406142 57.391388 57.391044 57.395385 57.395961 57.381700 57.383335 105.845419 105.844937 495.392194 1.014592012751D+03 PT1509.600S 2017-11-27T21:42:33.000+01:00 Mulliken charges: 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 Br Br S O O C C C C C C C C C C C C H H H H H H H H 0.027393 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-0.60725 -0.69426 -0.30844 -0.24720 -0.86588 0.07479 0.46001 1.62208 -0.30191 -0.29241 -1.04216 -0.80259 0.08694 -0.16252 -0.15591 -0.20595 0.23771 0.05368 0.18740 -0.16956 0.28883 0.27467 0.06406 -0.13293 0.22667 -0.20108 0.03518 -0.12000 0.00415 0.00076 -0.03179 0.00747 -0.03132 -0.01552 0.00854 0.02633 -0.02102 -0.01717 -0.01853 -0.01149 -0.00873 -0.00488 -0.04511 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 3 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.21452 0.78637 1.34338 1.05494 1.25967 0.52382 0.28052 0.46147 0.02423 0.01201 0.01913 1.21452 0.78637 1.34338 1.05497 1.25964 0.52381 0.28055 0.46145 0.02423 0.01201 0.01913 0.74105 1.22733 0.97842 1.00682 1.06345 0.92993 1.78855 1.81093 1.79561 0.21217 0.20892 0.21166 0.57649 0.85865 0.65859 0.26143 0.93278 0.58132 1.13231 0.85942 0.94957 0.89930 1.17223 1.11466 1.16803 0.36988 0.36322 0.37619 1.13231 0.85942 0.94957 0.89930 1.17219 1.11468 1.16806 0.36983 0.36324 0.37623 1.17438 0.81402 0.73013 0.62035 0.82463 0.91610 0.84057 0.11097 0.09604 0.18058 1.17438 0.81402 0.73013 0.62035 0.82462 0.91609 0.84059 0.11093 0.09605 0.18061 1.17445 0.81397 0.77465 0.32220 0.89602 0.80280 0.83192 -0.04405 0.03075 0.08143 1.17445 0.81397 0.77465 0.32220 0.89604 0.80280 0.83190 -0.04409 0.03076 0.08147 1.17439 0.81401 0.75707 0.51442 0.86542 0.92411 0.82358 0.06193 0.14735 0.06683 1.17439 0.81401 0.75707 0.51442 0.86544 0.92411 0.82356 0.06189 0.14737 0.06684 1.17435 0.81412 0.75323 0.52860 0.86289 0.93220 0.83070 0.14227 0.13166 0.13789 1.17435 0.81412 0.75323 0.52860 0.86290 0.93219 0.83069 0.14224 0.13168 0.13791 1.17450 0.81404 0.74453 0.66759 0.89119 0.80524 0.83692 0.12237 0.01322 0.16260 1.17450 0.81404 0.74453 0.66759 0.89120 0.80524 0.83690 0.12233 0.01324 0.16262 1.17441 0.81410 0.75805 0.52015 0.88114 0.88532 0.84143 0.16784 -0.07266 0.18288 1.17441 0.81410 0.75805 0.52015 0.88117 0.88531 0.84141 0.16783 -0.07264 0.18287 0.51017 0.22910 0.51017 0.22910 0.50877 0.22579 0.50877 0.22579 0.51138 0.23219 0.51138 0.23219 0.47190 0.16999 0.47190 0.16999 Mulliken charges: 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 Br Br S O O C C C C C C C C C C C C H H H H H H H H 0.019943 0.019943 0.155905 -0.404821 -0.404819 -0.307758 -0.307759 0.315856 0.315852 -0.149112 -0.149105 -0.307913 -0.307912 -0.232192 -0.232195 -0.152661 -0.152662 0.260729 0.260729 0.265434 0.265434 0.256428 0.256428 0.358114 0.358114 0.00000 4.56299215e-05 -6.71890904e-06 -3.43483147e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0001 0.0000 -0.8730 0.8730 -121.5281 -130.1608 -124.3825 -5.5764 0.0004 -0.0002 3.8290 -4.8036 0.9746 -5.5764 0.0004 -0.0002 0.0007 -0.0013 -54.4968 0.0034 0.0026 23.1881 0.0124 -0.0041 -15.2703 -16.0963 -5206.5471 -2500.0455 -1291.6103 -898.8527 -0.1080 -675.9481 -0.0057 -0.1225 -0.0159 -1380.2228 -1105.4168 -601.4782 -0.0124 -0.0504 -237.9230 0 -1036.4602912 4.868E-9 2.016E-5 2.8467878,-3.5713905,0.7246027,-4.145909,0.0003132,-0.0001282 C01 [X(C12H8Br2O2S1)] 0.0000456 -0.0000067 -0.3434831 @ 0.000006285 0.000002370 0.000007751 -0.000006277 -0.000002371 0.000007723 -0.000000225 -0.000000203 0.000005342 -0.000023326 -0.000031144 -0.000005771 0.000023587 0.000031360 -0.000005529 -0.000044719 0.000022446 -0.000027965 0.000045167 -0.000022208 -0.000028046 0.000037642 -0.000034808 0.000023416 -0.000037990 0.000034658 0.000023469 0.000038195 -0.000014754 0.000019307 -0.000038279 0.000014730 0.000019269 -0.000023366 0.000024757 -0.000012774 0.000023415 -0.000024703 -0.000012871 -0.000014678 0.000004107 -0.000019262 0.000014600 -0.000004132 -0.000019214 0.000011624 -0.000026016 0.000009186 -0.000011565 0.000025949 0.000009174 -0.000002321 -0.000001928 -0.000003104 0.000002334 0.000001976 -0.000003168 0.000000221 -0.000016136 -0.000003538 -0.000000250 0.000016114 -0.000003528 0.000000137 -0.000009069 -0.000003450 -0.000000133 0.000009064 -0.000003442 0.000030703 0.000026229 0.000013615 -0.000030779 -0.000026289 0.000013411 368.00019999999984 AuxInfo=1/0/N:16,17,12,13,10,11,14,15,8,9,6,7,1,2,4,5,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:25BrBrSOOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s3;s3;s4s6;s5s7;s6;s7;s8;s9;s1s10;s2s11;s12s14;s13s15;s10;s11;s12;s13;s16;s17;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000219589 EM64L-G09RevD.01 27-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C12H8Br2O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 368.00019999999984 0 1 AuxInfo=1/0/N:16,17,12,13,10,11,14,15,8,9,6,7,1,2,4,5,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:25BrBrSOOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s3;s3;s4s6;s5s7;s6;s7;s8;s9;s1s10;s2s11;s12s14;s13s15;s10;s11;s12;s13;s16;s17;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12613.inp" -scrdir="/scratch/" chk=000219589-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000219589 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 79 79 32 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 78.9183361 78.9183361 31.9720718 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 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 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| 0.000105 0.000043 0.093988 0.034639 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.221046e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1166.2092421398 196 442 196 63 63 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 25 25 25 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 368.00019999999984 AuxInfo=1/0/N:16,17,12,13,10,11,14,15,8,9,6,7,1,2,4,5,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:25BrBrSOOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s3;s3;s4s6;s5s7;s6;s7;s8;s9;s1s10;s2s11;s12s14;s13s15;s10;s11;s12;s13;s16;s17;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.865482 0.000000 5.768348 5.768351 0.000000 6.172264 6.059889 3.081550 0.000000 6.060042 6.172263 3.081548 5.989599 0.000000 4.240031 6.164622 1.859213 2.474293 4.042904 0.000000 6.164668 4.240031 1.859215 4.042844 2.474293 2.867040 0.000000 4.779849 6.272277 2.816702 1.393487 5.379547 1.421986 3.777736 0.000000 6.272390 4.779848 2.816700 5.379508 1.393486 3.777766 1.421985 4.922258 0.000000 2.920636 6.847487 2.862839 3.755333 3.983500 1.411825 3.533352 2.463871 3.996874 0.000000 6.847496 2.920636 2.862842 3.983386 3.755332 3.533317 1.411825 3.996791 2.463871 4.345752 0.000000 4.248283 7.042798 4.143906 2.403254 6.404849 2.449368 4.959385 1.415492 5.989232 2.838784 5.088201 0.000000 7.042934 4.248283 4.143905 6.404789 2.403252 4.959411 2.449368 5.989219 1.415493 5.088289 2.838785 6.957862 0.000000 1.961758 7.544489 4.162211 4.210711 5.287586 2.427240 4.764757 2.818098 5.250750 1.408152 5.351754 2.438020 6.195924 0.000000 7.544529 1.961757 4.162213 5.287467 4.210710 4.764733 2.427240 5.250672 2.818099 5.351774 1.408152 6.195839 2.438020 6.269486 0.000000 2.928664 7.642084 4.680093 3.699374 6.370404 2.821735 5.370778 2.448114 6.130524 2.458813 5.678760 1.408048 7.050628 1.413357 6.654375 0.000000 7.642183 2.928664 4.680094 6.370311 3.699372 5.370780 2.821735 6.130478 2.448115 5.678818 2.458814 7.050585 1.408047 6.654422 1.413357 7.286381 0.000000 3.024739 7.082556 3.008687 4.649819 3.239072 2.180729 3.483448 3.455780 3.553206 1.093354 4.528145 3.932137 4.640098 2.179560 5.404100 3.450190 5.462532 0.000000 7.082517 3.024739 3.008691 3.238923 4.649820 3.483385 2.180731 3.553085 3.455781 4.528107 1.093355 4.639965 3.932138 5.404035 2.179560 5.462426 3.450190 4.942257 0.000000 5.112176 7.401401 4.980523 2.601140 7.409826 3.433481 5.782003 2.164237 6.907622 3.931936 5.722336 1.093299 7.827086 3.437837 6.804152 2.183585 7.784597 5.025286 5.106298 0.000000 7.401576 5.112175 4.980522 7.409778 2.601139 5.782042 3.433481 6.907625 2.164238 5.722443 3.931936 7.827107 1.093299 6.804264 3.437837 7.784667 2.183585 5.106452 5.025287 8.742551 0.000000 3.031363 8.401892 5.773486 4.573763 7.364089 3.915179 6.411922 3.438634 7.132998 3.447634 6.647468 2.172102 7.981312 2.181473 7.544444 1.093450 8.170132 4.351480 6.402325 2.519516 8.682013 0.000000 8.402004 3.031362 5.773487 7.363989 4.573762 6.411925 3.915178 7.132950 3.438635 6.647530 3.447634 7.981266 2.172101 7.544497 2.181473 8.170133 1.093450 6.402437 4.351481 8.681937 2.519516 8.997006 0.000000 6.602154 5.776751 2.456160 0.998235 5.453034 2.512863 3.483367 1.965543 4.843129 3.915874 3.505408 3.239205 5.908311 4.663638 4.872072 4.410941 5.924467 4.638312 2.808360 3.576517 6.914891 5.371310 6.946890 0.000000 5.776838 6.602153 2.456156 5.453044 0.998235 3.483409 2.512862 4.843163 1.965542 3.505480 3.915874 5.908357 3.239205 4.872147 4.663638 5.924531 4.410940 2.808446 4.638313 6.914931 3.576518 6.946957 5.371310 4.907207 0.000000 C12H8Br2O2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 368.00019999999984 AuxInfo=1/0/N:16,17,12,13,10,11,14,15,8,9,6,7,1,2,4,5,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:25BrBrSOOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s3;s3;s4s6;s5s7;s6;s7;s8;s9;s1s10;s2s11;s12s14;s13s15;s10;s11;s12;s13;s16;s17;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.3565593 0.1127021 0.1088033 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= 7260 NPrTT= 35861 LenC2= 6711 LenP2D= 21878. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 196 RedAO= T EigKep= 6.21D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 192 192 192 192 192 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -1036.20219143481 -1036.22641628962 -0.024224854801 -1036.43072752163 -0.204311232018 -1036.42836717926 0.002360342375 -1036.45960870565 -0.031241526392 -1036.46019460948 -0.000585903834 -1036.46025626745 -0.000061657963 -1036.46026912156 -0.000012854115 -1036.46026948970 -0.000000368135 -1036.46026959671 -0.000000107014 -1036.46026960561 -0.000000008903 -1036.46026960773 -0.000000002120 -1036.46026960776 -0.000000000029 -1036.46026960774 0.000000000017 -1036.46026961 14 1.014592029297e+03 -4.754846494623e+03 1.537584953578e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329575. IVT= 136516 IEndB= 136516 NGot= 939524096 MDV= 753017110 LenX= 753017110 LenY= 752978253 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523646 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190200851. 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 1.07D-14 1.28D-09 XBig12= 4.47D+02 9.81D+00. AX will form 78 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.07D-14 1.28D-09 XBig12= 7.45D+01 1.18D+00. 75 vectors produced by pass 2 Test12= 1.07D-14 1.28D-09 XBig12= 6.95D-01 1.36D-01. 75 vectors produced by pass 3 Test12= 1.07D-14 1.28D-09 XBig12= 1.18D-03 3.92D-03. 69 vectors produced by pass 4 Test12= 1.07D-14 1.28D-09 XBig12= 3.32D-07 6.26D-05. 15 vectors produced by pass 5 Test12= 1.07D-14 1.28D-09 XBig12= 5.14D-11 9.17D-07. 3 vectors produced by pass 6 Test12= 1.07D-14 1.28D-09 XBig12= 8.28D-15 7.43D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 390 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 186.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 224.568 -12.090 196.805 0.014 -0.021 137.315 355.850 -51.486 420.044 0.001 -0.016 261.577 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1608.700S 2017-11-27T21:51:56.000+01:00 -88.13795 -18.81280 -18.81280 -9.99951 -9.99951 -9.97626 -9.97625 -9.96945 -9.96943 -9.94616 -9.94615 -9.94082 -9.94082 -9.93427 -9.93427 -7.73876 -5.76177 -5.75672 -5.74856 -0.99580 -0.99539 -0.82433 -0.81788 -0.77542 -0.76120 -0.74753 -0.71395 -0.69139 -0.68452 -0.66428 -0.59790 -0.57584 -0.56928 -0.56067 -0.52183 -0.50979 -0.47316 -0.46241 -0.44247 -0.43244 -0.42311 -0.41964 -0.41204 -0.40038 -0.38447 -0.37582 -0.36273 -0.36201 -0.35085 -0.33729 -0.33424 -0.33421 -0.32587 -0.32205 -0.27315 -0.27153 -0.26721 -0.26481 -0.26405 -0.26012 -0.24888 -0.21563 -0.21454 -0.08167 -0.07948 -0.06119 -0.05877 -0.05534 -0.05262 -0.01021 -0.00501 0.01269 0.03545 0.04104 0.04533 0.04897 0.05250 0.05321 0.05997 0.07538 0.08701 0.10747 0.10996 0.13088 0.13308 0.13832 0.14191 0.16054 0.16120 0.18727 0.19232 0.19285 0.20614 0.21072 0.21785 0.24915 0.26451 0.27001 0.27211 0.30126 0.30275 0.31584 0.31985 0.33012 0.33119 0.33634 0.34389 0.35046 0.35181 0.35497 0.36277 0.36746 0.36945 0.37647 0.37808 0.38153 0.38489 0.39038 0.39521 0.39618 0.40292 0.41195 0.41983 0.44419 0.44760 0.45722 0.45946 0.47075 0.48562 0.49047 0.49225 0.50060 0.50376 0.51627 0.53600 0.55841 0.57836 0.58467 0.61102 0.61326 0.63583 0.67703 0.67879 0.68869 0.69073 0.70280 0.73032 0.73546 0.73554 0.74627 0.76842 0.80877 0.87084 0.90230 0.90327 0.91870 0.92382 0.92802 0.95340 0.95706 0.96679 0.98539 1.00646 1.05788 1.08567 1.09996 1.13294 1.14570 1.14990 1.24567 1.30092 1.39164 1.39346 1.70440 1.71576 5.10705 5.16161 5.22125 7.33739 7.54428 7.62368 22.22251 22.27071 22.47981 22.50116 22.54375 22.55260 22.60043 22.61325 22.64402 22.65913 22.73943 22.75595 41.50389 41.50875 191.78050 1-A. Mulliken charges: 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 Br Br S O O C C C C C C C C C C C C H H H H H H H H 0.019933 0.019933 0.155939 -0.404823 -0.404821 -0.307867 -0.307869 0.315903 0.315899 -0.149152 -0.149146 -0.307876 -0.307875 -0.232122 -0.232125 -0.152635 -0.152635 0.260736 0.260736 0.265431 0.265431 0.256401 0.256400 0.358102 0.358102 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Br Br S O O C C C C C C C C C C C C 0.019933 0.019933 0.155939 -0.046720 -0.046720 -0.307867 -0.307869 0.315903 0.315899 0.111583 0.111590 -0.042445 -0.042444 -0.232122 -0.232125 0.103766 0.103765 0.00000 3.55256921e-05 2.93425052e-05 3.43403296e-01 2.24567737e+02 -1.20899756e+01 1.96805031e+02 1.37388079e-02 -2.07326545e-02 1.37314545e+02 -3.8352 -0.0019 -0.0010 0.0009 0.4668 3.2861 11.5273 14.7498 33.2030 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.5222 14.6526 33.2030 110.2298 110.9883 117.7889 132.8411 178.0510 188.5105 234.4137 265.0860 273.6183 302.6345 314.2657 324.4879 373.9153 377.6774 433.6757 467.7142 475.3087 482.6619 536.5353 550.0225 554.8388 564.4104 602.5120 603.7626 671.9304 677.3924 702.9063 714.8380 812.2019 813.6613 824.8172 824.8475 867.0848 870.0240 956.9808 957.2176 1011.6698 1026.0138 1063.0750 1064.2771 1125.9648 1133.2163 1168.2230 1179.1513 1231.5166 1231.8437 1286.6156 1294.5658 1378.0268 1378.9583 1390.5682 1392.2503 1443.2217 1448.6020 1570.5387 1572.8658 1593.5476 1594.7913 3165.0580 3165.1021 3167.9221 3167.9814 3184.5995 3184.6207 3424.1102 3428.9577 20.0513 9.4796 7.5463 8.0667 7.2903 11.3829 5.4810 10.4911 5.8116 6.7354 13.9306 14.4584 8.4763 7.3933 6.9007 6.5921 9.3071 3.2466 3.4346 4.3231 4.9702 3.2187 1.2663 1.1412 2.7718 8.4535 8.4404 8.1135 7.8195 3.8423 3.9976 6.8162 6.8325 1.4543 1.4536 1.4164 1.4348 1.3490 1.3506 5.8323 5.4149 2.2195 2.1646 1.4592 1.4070 1.3614 1.4959 1.9671 1.8290 1.5400 1.6237 6.3418 5.8746 3.2377 3.1213 2.7891 2.8368 6.8306 6.7435 6.9049 6.9731 1.0888 1.0888 1.0931 1.0931 1.0976 1.0976 1.0643 1.0645 0.0016 0.0012 0.0049 0.0577 0.0529 0.0930 0.0570 0.1960 0.1217 0.2181 0.5768 0.6378 0.4574 0.4302 0.4281 0.5430 0.7822 0.3598 0.4427 0.5754 0.6822 0.5459 0.2257 0.2070 0.5202 1.8081 1.8128 2.1583 2.1140 1.1185 1.2036 2.6492 2.6651 0.5829 0.5827 0.6274 0.6399 0.7279 0.7291 3.5170 3.3585 1.4778 1.4446 1.0899 1.0645 1.0947 1.2254 1.7577 1.6352 1.5020 1.6032 7.0954 6.5816 3.6887 3.5647 3.4228 3.5074 9.9268 9.8293 10.3309 10.4492 6.4260 6.4262 6.4632 6.4634 6.5588 6.5588 7.3518 7.3744 0.0080 0.1725 0.0041 0.4337 0.1538 0.0045 0.1003 2.7523 0.2798 2.8567 2.1049 1.9139 16.5725 0.2144 0.0012 0.6741 6.3729 9.2993 28.0632 5.6500 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