Gaussian 09 GINC-KIMIK2123 CBGUSER 000090356 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 216.0103999999999 0 1 AuxInfo=1/0/N:12,10,11,4,8,9,3,7,6,5,1,2/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,9.3,10.3,12.1/rA:23BrO1CCC3C3CC3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s2s3;s5;s1s4;s6;s6;s8;s9;s10s11;s3;s3;s4;s4;s7;s7;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11801.inp" -scrdir="/scratch/" chk=000090356.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000090356 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 79 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 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 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 1 1 1 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 (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 1 2 3 3 3 3 4 4 4 5 6 6 7 7 8 8 9 9 10 10 11 11 12 7 5 4 5 13 14 7 15 16 6 8 9 17 18 10 19 11 20 12 21 12 22 23 1.9467 1.2289 1.5295 1.5214 1.096 1.0957 1.519 1.0976 1.0977 1.4927 1.3761 1.376 1.0935 1.0934 1.3948 1.0837 1.3948 1.0855 1.3948 1.0862 1.3949 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 13 3 3 3 7 7 15 2 2 3 5 5 8 1 1 1 4 4 17 6 6 10 6 6 11 8 8 12 9 9 12 10 10 11 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 5 13 14 13 14 14 7 15 16 15 16 16 3 6 6 8 9 9 4 17 18 17 18 18 10 19 19 11 20 20 12 21 21 12 22 22 11 23 23 112.2262 108.7693 108.6429 108.5834 108.8253 109.7744 111.0383 109.4845 109.7577 110.2256 109.9125 106.3094 122.0814 119.2239 118.6947 118.6053 118.6208 122.7739 109.7816 106.4949 106.6952 112.0063 112.0304 109.5473 118.6129 123.9301 117.4569 118.6092 122.5692 118.8217 119.9999 120.0414 119.9587 120.0008 120.0134 119.9858 120.0033 120.0018 119.9949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 13 13 13 14 14 14 4 4 13 13 14 14 3 3 3 15 15 15 16 16 16 2 2 3 3 5 5 9 9 5 5 8 8 6 6 19 19 6 6 20 20 8 8 21 21 9 9 22 22 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 7 15 16 7 15 16 7 15 16 2 6 2 6 2 6 1 17 18 1 17 18 1 17 18 8 9 8 9 10 19 10 19 11 20 11 20 12 21 12 21 12 22 12 22 11 23 11 23 10 23 10 23 -178.1543 59.9079 -56.426 -57.9912 -179.929 63.7371 61.4648 -60.473 -176.8069 0.6528 -179.3942 -119.6182 60.3348 120.928 -59.1191 -178.2208 -60.1344 63.4278 -56.716 61.3705 -175.0673 60.1414 178.2279 -58.21 179.9483 -0.0764 -0.006 179.9693 179.9936 -0.0762 0.0194 179.9496 -179.9843 0.0166 -0.0101 179.9908 -0.0188 179.983 -179.9535 0.0482 0.0001 179.9975 179.9992 -0.0034 0.0095 -179.9893 -179.9923 0.0089 0.0 179.9988 -179.9974 0.0015 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 124 138 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 23 23 23 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= 4371 NPrTT= 21798 LenC2= 4123 LenP2D= 14248. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 143 RedAO= T EigKep= 8.97D-04 NBF= 143 NBsUse= 143 1.00D-06 EigRej= -1.00D+00 NBFU= 143 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 124 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00111 0.00468 0.00512 0.00861 0.01904 0.02157 0.02157 0.02157 0.02158 0.02208 0.02266 0.02290 0.02354 0.03280 0.03772 0.04220 0.04773 0.04996 0.05394 0.05642 0.08160 0.09649 0.11948 0.12888 0.13608 0.15913 0.16000 0.16001 0.16006 0.16011 0.16566 0.17510 0.21906 0.21997 0.22060 0.22095 0.22368 0.23808 0.25105 0.25706 0.27036 0.29945 0.30333 0.30925 0.33731 0.33941 0.34080 0.34158 0.34177 0.34417 0.34761 0.35261 0.35272 0.35319 0.35360 0.35920 0.42576 0.44019 0.46125 0.47164 0.49671 0.51019 0.89621 RFO step: Lambda=-1.70279193D-08. 1 2 3 0.00215652 0.00000363 0.00000000 0.00000278 0.00000098 0.00000098 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 3.84857 2.39069 2.91928 2.90378 2.09746 2.09717 2.88932 2.08594 2.08583 2.84198 2.68634 2.68750 2.08212 2.08210 2.66695 2.06956 2.66110 2.06949 2.67316 2.07003 2.67656 2.06987 2.07067 1.96229 1.93027 1.93038 1.89322 1.89475 1.84890 1.92748 1.91353 1.91339 1.92681 1.92728 1.85400 2.10603 2.10708 2.07008 2.14088 2.06319 2.07911 1.93798 1.82139 1.82153 1.97351 1.97307 1.92442 2.10011 2.10303 2.08004 2.10345 2.05998 2.11976 2.09598 2.09376 2.09344 2.09418 2.09471 2.09430 2.09354 2.09399 2.09566 -3.13290 1.02339 -1.00551 -1.01368 -3.14058 1.11371 1.02902 -1.09787 -3.12677 0.00526 -3.13725 -2.13499 1.00569 2.14671 -0.99580 -3.14057 -1.10004 1.10220 -1.02153 1.01900 -3.06194 1.02344 3.06397 -1.01697 -3.14108 0.00068 0.00142 -3.14000 -3.14158 0.00001 -0.00016 3.14143 3.14152 -0.00008 0.00009 -3.14150 0.00009 -3.14147 -3.14150 0.00012 0.00005 -3.14155 -3.14154 0.00004 0.00005 -3.14156 -3.14157 0.00001 -0.00012 3.14149 3.14148 -0.00010 -0.00003 -0.00003 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00002 0.00001 0.00000 0.00000 -0.00003 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00003 -0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 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 0.00002 0.00002 0.00006 0.00008 -0.00004 0.00003 0.00006 0.00000 0.00003 0.00013 0.00004 0.00000 0.00005 0.00005 0.00000 0.00004 0.00002 0.00002 0.00001 0.00001 -0.00001 0.00002 0.00003 -0.00009 0.00005 0.00007 0.00014 -0.00014 -0.00003 -0.00005 -0.00006 -0.00005 0.00012 -0.00001 0.00006 0.00012 -0.00006 -0.00008 0.00011 -0.00005 -0.00005 0.00003 0.00000 -0.00004 -0.00003 0.00010 -0.00007 0.00002 -0.00006 0.00004 0.00005 0.00000 -0.00005 0.00000 -0.00006 0.00006 -0.00002 -0.00001 0.00003 0.00000 0.00004 -0.00004 -0.00258 -0.00266 -0.00266 -0.00243 -0.00251 -0.00251 -0.00239 -0.00247 -0.00247 -0.00109 -0.00086 -0.00119 -0.00096 -0.00116 -0.00093 -0.00063 -0.00063 -0.00066 -0.00066 -0.00066 -0.00070 -0.00053 -0.00053 -0.00056 0.00009 0.00003 -0.00015 -0.00021 -0.00006 -0.00006 0.00000 0.00001 0.00005 0.00004 -0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00014 -0.00006 -0.00004 -0.00006 -0.00001 0.00003 -0.00005 -0.00003 -0.00001 -0.00005 0.00000 0.00001 -0.00003 -0.00003 -0.00003 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00003 0.00006 0.00004 0.00001 0.00001 -0.00014 0.00001 0.00003 0.00003 0.00005 -0.00004 -0.00010 0.00002 -0.00006 0.00007 -0.00002 -0.00003 0.00002 0.00001 0.00004 0.00007 0.00006 -0.00010 -0.00005 0.00001 -0.00001 -0.00002 0.00002 -0.00002 -0.00002 0.00004 0.00001 0.00001 -0.00002 0.00001 -0.00003 0.00002 0.00000 -0.00004 0.00004 -0.00082 -0.00081 -0.00088 -0.00073 -0.00072 -0.00079 -0.00069 -0.00069 -0.00075 -0.00054 -0.00049 -0.00064 -0.00059 -0.00059 -0.00054 0.00000 0.00006 -0.00006 0.00004 0.00009 -0.00002 -0.00002 0.00003 -0.00008 0.00011 0.00008 0.00006 0.00003 -0.00003 -0.00002 0.00000 0.00002 0.00002 0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00011 -0.00004 0.00002 0.00002 -0.00005 0.00006 0.00001 -0.00003 0.00002 0.00008 0.00004 0.00001 0.00002 0.00002 -0.00004 0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00003 0.00008 0.00008 0.00015 -0.00028 -0.00001 -0.00002 -0.00003 0.00000 0.00009 -0.00011 0.00007 0.00007 0.00002 -0.00009 0.00008 -0.00004 -0.00004 0.00007 0.00007 0.00003 -0.00013 0.00004 -0.00006 0.00001 -0.00008 0.00007 0.00003 -0.00002 -0.00001 0.00001 -0.00005 0.00004 -0.00001 -0.00003 0.00004 0.00000 0.00000 0.00000 -0.00340 -0.00347 -0.00354 -0.00316 -0.00323 -0.00330 -0.00308 -0.00315 -0.00322 -0.00163 -0.00135 -0.00183 -0.00154 -0.00175 -0.00146 -0.00062 -0.00057 -0.00073 -0.00062 -0.00057 -0.00072 -0.00054 -0.00049 -0.00065 0.00020 0.00010 -0.00009 -0.00018 -0.00009 -0.00007 0.00001 0.00002 0.00007 0.00005 -0.00002 -0.00004 0.00001 -0.00001 -0.00001 -0.00003 0.00001 0.00000 0.00003 0.00002 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 3.84846 2.39066 2.91930 2.90379 2.09741 2.09722 2.88933 2.08590 2.08584 2.84206 2.68638 2.68751 2.08214 2.08212 2.66692 2.06958 2.66112 2.06951 2.67317 2.07003 2.67655 2.06987 2.07067 1.96226 1.93036 1.93046 1.89337 1.89447 1.84888 1.92746 1.91350 1.91339 1.92690 1.92717 1.85407 2.10610 2.10710 2.06998 2.14096 2.06315 2.07907 1.93805 1.82146 1.82155 1.97338 1.97311 1.92436 2.10012 2.10295 2.08011 2.10348 2.05996 2.11975 2.09600 2.09371 2.09348 2.09416 2.09467 2.09435 2.09353 2.09399 2.09566 -3.13630 1.01992 -1.00906 -1.01684 3.13938 1.11040 1.02595 -1.10102 -3.12999 0.00362 -3.13860 -2.13682 1.00415 2.14496 -0.99726 -3.14119 -1.10061 1.10148 -1.02215 1.01843 -3.06266 1.02290 3.06348 -1.01762 -3.14089 0.00079 0.00133 -3.14018 3.14152 -0.00006 -0.00015 3.14145 3.14159 -0.00002 0.00007 -3.14154 0.00010 -3.14148 -3.14150 0.00010 0.00006 -3.14154 -3.14151 0.00007 0.00003 -3.14158 -3.14157 0.00001 -0.00011 3.14150 3.14149 -0.00008 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000009 0.007860 0.002156 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.862646e-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 1 2 3 3 3 3 4 4 4 5 6 6 7 7 8 8 9 9 10 10 11 11 12 7 5 4 5 13 14 7 15 16 6 8 9 17 18 10 19 11 20 12 21 12 22 23 2.0366 1.2651 1.5448 1.5366 1.1099 1.1098 1.529 1.1038 1.1038 1.5039 1.4215 1.4222 1.1018 1.1018 1.4113 1.0952 1.4082 1.0951 1.4146 1.0954 1.4164 1.0953 1.0958 -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 4 4 4 5 5 13 3 3 3 7 7 15 2 2 3 5 5 8 1 1 1 4 4 17 6 6 10 6 6 11 8 8 12 9 9 12 10 10 11 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 5 13 14 13 14 14 7 15 16 15 16 16 3 6 6 8 9 9 4 17 18 17 18 18 10 19 19 11 20 20 12 21 21 12 22 22 11 23 23 112.4308 110.5965 110.6026 108.4736 108.561 105.9339 110.4362 109.6372 109.6291 110.3981 110.4252 106.2261 120.6666 120.7267 118.6067 122.6634 118.2121 119.1245 111.0382 104.3582 104.3659 113.0738 113.0485 110.2609 120.3274 120.4949 119.1777 120.5188 118.0281 121.453 120.0911 119.9639 119.9451 119.9875 120.0178 119.9947 119.9508 119.9768 120.0724 -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 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 5 5 5 13 13 13 14 14 14 4 4 13 13 14 14 3 3 3 15 15 15 16 16 16 2 2 3 3 5 5 9 9 5 5 8 8 6 6 19 19 6 6 20 20 8 8 21 21 9 9 22 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 7 15 16 7 15 16 7 15 16 2 6 2 6 2 6 1 17 18 1 17 18 1 17 18 8 9 8 9 10 19 10 19 11 20 11 20 12 21 12 21 12 22 12 22 11 23 11 23 10 23 10 -179.5022 58.6358 -57.6117 -58.0797 180.0583 63.8108 58.9587 -62.9033 -179.1508 0.3011 -179.7512 -122.3257 57.622 122.9973 -57.055 -179.9413 -63.0276 63.1516 -58.5293 58.3844 -175.4364 58.6388 175.5526 -58.2683 -179.9708 0.039 0.0815 -179.9086 180.0008 0.0006 -0.0092 179.9906 179.9956 -0.0043 0.0051 -179.9948 0.0053 -179.9931 -179.9944 0.0071 0.0029 -179.9975 -179.9972 0.0024 0.0027 -179.9981 -179.9989 0.0003 -0.0068 179.994 179.9935 -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 0 216.0103999999999 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-0.92513 2.48589 1.14914 2.30308 1.97073 0.47972 1.26318 -1.89899 -0.25481 -0.10992 -0.06387 0.09037 -0.05874 0.00014 -0.08945 0.01580 0.01659 0.03005 0.06528 -0.01806 -0.01006 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.21155 0.77034 1.02153 1.28359 1.36312 0.23792 0.48234 0.54986 0.02831 0.02322 0.02629 1.13247 0.85920 0.97384 0.85531 1.34603 1.09663 0.95012 0.43118 0.20463 0.34302 1.17420 0.81411 0.72497 0.64304 0.87443 0.90739 0.92680 0.09116 0.16615 0.19571 1.17424 0.81418 0.72460 0.60825 0.83791 0.89130 0.95379 0.03420 0.07787 0.21375 1.17458 0.81369 0.79349 0.33057 0.94221 0.87559 0.66534 0.05171 0.06427 0.17381 1.17429 0.81377 0.75879 0.40646 0.91793 0.94048 0.79317 -0.07862 -0.25259 0.22605 1.17437 0.81413 0.72273 0.82389 0.75587 0.90200 0.96979 0.08022 0.16080 0.32190 1.17432 0.81395 0.75321 0.54610 0.94739 0.94564 0.75448 0.06834 0.10051 0.23794 1.17434 0.81398 0.75526 0.53494 0.93029 0.97052 0.73761 0.04231 0.19440 0.20637 1.17437 0.81405 0.75426 0.52095 0.92601 0.94772 0.75379 -0.01609 0.15454 0.23867 1.17438 0.81409 0.75626 0.51831 0.94116 0.93376 0.74999 0.06828 0.03761 0.24050 1.17440 0.81410 0.75980 0.51025 0.94953 0.92661 0.74249 0.14378 -0.02398 0.23267 0.51274 0.25201 0.51300 0.25046 0.51269 0.23740 0.51247 0.23574 0.51507 0.20924 0.51486 0.20846 0.52295 0.22089 0.51368 0.20119 0.52048 0.24336 0.51996 0.23998 0.51973 0.24029 -3.8207 3.4417 0.0538 5.1426 -89.4718 -79.3362 -82.0069 4.1102 0.2732 0.0781 -5.8668 4.2688 1.5980 4.1102 0.2732 0.0781 -337.0602 4.9862 1.1188 -72.6938 -4.8939 0.9316 -47.7147 -4.3039 0.1763 0.4595 -5877.5350 -527.4945 -113.3306 -92.3321 5.5069 -19.8164 -0.4638 5.6299 0.4049 -950.5410 -970.0600 -110.5110 2.0697 1.6006 -3.8422 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 216.0103999999999 AuxInfo=1/0/N:12,10,11,4,8,9,3,7,6,5,1,2/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,9.3,10.3,12.1/rA:23BrO1CCC3C3CC3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s2s3;s5;s1s4;s6;s6;s8;s9;s10s11;s3;s3;s4;s4;s7;s7;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.535321 0.000000 4.364501 2.438170 0.000000 2.953143 2.792076 1.544817 0.000000 5.510562 1.265101 1.536613 2.561086 0.000000 6.900530 2.409663 2.614547 3.956434 1.503912 0.000000 2.036574 4.308853 2.524604 1.528965 3.904124 5.137760 0.000000 7.345957 3.705357 3.010704 4.542712 2.567138 1.421548 5.399890 0.000000 8.016104 2.827478 3.905269 5.071217 2.511273 1.422164 6.388070 2.451792 0.000000 8.749129 4.866898 4.421947 5.952967 3.853486 2.457351 6.785967 1.411289 2.826448 0.000000 9.316525 4.235514 5.071849 6.363408 3.815193 2.457556 7.593786 2.829302 1.408196 2.451067 0.000000 9.643672 5.080801 5.281984 6.737284 4.341460 2.838322 7.767055 2.448393 2.446000 1.414575 1.416376 0.000000 4.679759 3.152219 1.109930 2.196536 2.161940 2.857711 2.766710 2.917519 4.193996 4.259894 5.216178 5.244774 0.000000 4.683287 3.156694 1.109774 2.196496 2.162964 2.854997 2.773770 2.909865 4.193538 4.252573 5.214142 5.239929 1.771963 0.000000 3.102441 2.722114 2.179683 1.103830 2.796713 4.223721 2.175465 4.966862 5.184261 6.345990 6.515505 7.013612 3.104727 2.548538 0.000000 3.103871 2.704141 2.179536 1.103771 2.788538 4.220049 2.175765 4.969757 5.176540 6.349135 6.510198 7.012983 2.554372 3.104480 1.765687 0.000000 2.544511 4.809350 2.835990 2.207305 4.267403 5.357499 1.101812 5.448305 6.658017 6.784021 7.786926 7.843494 3.174529 2.632618 2.549476 3.113166 0.000000 2.544618 4.799009 2.836612 2.206985 4.262446 5.355427 1.101799 5.452301 6.652598 6.788417 7.783307 7.844127 2.625795 3.186679 3.112690 2.548767 1.807966 0.000000 6.762402 4.062982 2.644304 4.167742 2.807541 2.190946 4.748043 1.095163 3.450339 2.167518 3.924390 3.434969 2.373689 2.362387 4.714127 4.721195 4.701970 4.710715 0.000000 7.956608 2.461735 4.200554 5.093017 2.671895 2.164618 6.533325 3.433262 1.095130 3.921275 2.188999 3.448599 4.629455 4.631499 5.067326 5.054877 6.897258 6.888351 4.342617 0.000000 9.254450 5.837495 5.053297 6.597401 4.740088 3.449213 7.239326 2.176218 3.921860 1.095414 3.443497 2.178973 4.762096 4.753149 7.055725 7.061851 7.141912 7.149667 2.492322 5.016676 0.000000 10.189502 4.886649 6.039851 7.245092 4.684663 3.449339 8.544744 3.924628 2.173942 3.443466 1.095327 2.181057 6.225070 6.224113 7.324537 7.317209 8.770899 8.765467 5.019706 2.527633 4.348199 0.000000 10.715755 6.152387 6.351323 7.821770 5.437139 3.934073 8.816591 3.440504 3.438756 2.179593 2.182243 1.095751 6.267506 6.262342 8.099612 8.099615 8.859714 8.860992 4.336743 4.357786 2.508863 2.513027 0.000000 2.7985765 0.1739386 0.1642717 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= 142 142 142 142 142 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 4371 NPrTT= 21798 LenC2= 4108 LenP2D= 14140. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 143 RedAO= T EigKep= 1.01D-03 NBF= 143 NBsUse= 143 1.00D-06 EigRej= -1.00D+00 NBFU= 143 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= 141 141 141 141 141 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -475.408226762032 -475.422777566344 -0.014550804312 -475.573333316883 -0.150555750539 -475.554592253465 0.018741063418 -475.630429745533 -0.075837492068 -475.636563429549 -0.006133684016 -475.636727784482 -0.000164354934 -475.636770620547 -0.000042836064 -475.636772426209 -0.000001805662 -475.636772492075 -0.000000065867 -475.636772496809 -0.000000004733 -475.636772497767 -0.000000000958 -475.636772497875 -0.000000000108 -475.636772497904 -0.000000000030 -475.636772498 14 4.651457314976e+02 -2.325798895767e+03 7.728895293117e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=54583821. IVT= 81945 IEndB= 81945 NGot= 4160749568 MDV= 4107658668 LenX= 4107658668 LenY= 4107637778 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= 10296 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -1.50316392e+00 1.35408368e+00 2.11773698e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.025505692 -0.008467716 -0.000607271 0.018042344 -0.049462590 0.000202883 0.007524853 -0.006274289 0.000198743 -0.001555266 -0.003733519 0.000403973 -0.012516113 0.029897577 -0.000257781 0.047779725 -0.004873996 0.000048193 -0.015926006 0.005447959 -0.000125939 -0.015778759 0.029310354 -0.000000253 -0.026263729 -0.019258536 -0.000006539 -0.003134468 0.014141474 -0.000039139 -0.007716719 -0.010799486 0.000004735 -0.012636316 0.005016143 -0.000042151 -0.003506071 0.008270148 0.003477366 -0.003587381 0.008263941 -0.003232946 0.001077547 -0.002943386 -0.003153922 0.000543957 -0.003386421 0.002776196 -0.000035387 0.004154645 -0.004371209 0.000052537 0.003450074 0.004745848 0.007592296 0.000976573 -0.000009306 0.007701679 -0.003800405 0.000023023 -0.001961660 0.006242444 -0.000016105 -0.004832315 -0.004226662 -0.000000894 -0.006370441 0.002055676 -0.000017503 0.049462590 0.012361144 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -475.649360151966 -475.649373574164 -0.000013422199 -475.649373607798 -0.000000033633 -475.649373625683 -0.000000017886 -475.649373637119 -0.000000011436 -475.649373637483 -0.000000000364 -475.649373637638 -0.000000000155 -475.649373637642 -0.000000000004 -475.649373637644 -0.000000000002 -475.649373638 9 4.643306500774e+02 -2.302538158286e+03 7.617322743189e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=54583821. IVT= 81945 IEndB= 81945 NGot= 4160749568 MDV= 4107658668 LenX= 4107658668 LenY= 4107637778 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= 10296 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 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 -18.763610 -10.000032 -9.954970 -9.933029 -9.930990 -9.929573 -9.927244 -9.924897 -9.924134 -9.922887 -9.912113 -0.959245 -0.796659 -0.759799 -0.723072 -0.701883 -0.694397 -0.641430 -0.584124 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.21349 0.76866 1.00392 1.28779 1.35958 0.25419 0.50553 0.56374 0.02704 0.02474 0.02880 1.13255 0.85914 0.97683 0.87059 1.33665 1.07509 0.95121 0.43787 0.22013 0.35307 1.17425 0.81413 0.72329 0.66090 0.86368 0.89872 0.91938 0.09100 0.16935 0.19764 1.17427 0.81421 0.72510 0.61776 0.82698 0.88862 0.95369 0.02725 0.07927 0.21178 1.17465 0.81374 0.79130 0.36590 0.92984 0.86280 0.65764 0.04202 0.05734 0.18331 1.17438 0.81386 0.75396 0.46904 0.90052 0.91840 0.78275 -0.08492 -0.24937 0.23625 1.17448 0.81413 0.72658 0.82460 0.72307 0.88772 0.96487 0.10569 0.17056 0.29446 1.17440 0.81399 0.75324 0.57131 0.93601 0.92665 0.74453 0.07487 0.10233 0.24382 1.17441 0.81401 0.75638 0.55792 0.91851 0.95876 0.72366 0.03820 0.18731 0.21359 1.17441 0.81411 0.75434 0.53112 0.91294 0.94045 0.75317 -0.01756 0.13888 0.24268 1.17441 0.81413 0.75552 0.53229 0.93164 0.92487 0.74898 0.06567 0.03658 0.24360 1.17445 0.81413 0.75991 0.53114 0.94218 0.91599 0.73327 0.13763 -0.02333 0.23648 0.50725 0.25704 0.50740 0.25676 0.50922 0.24170 0.50911 0.24098 0.51121 0.21723 0.51119 0.21720 0.51825 0.23855 0.50948 0.21148 0.51534 0.25256 0.51502 0.24916 0.51509 0.24940 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 Br O C C C C C C C C C C H H H H H H H H H H H -0.037487 -0.213126 -0.512321 -0.318922 0.121454 0.285128 -0.686150 -0.341147 -0.342748 -0.244533 -0.227693 -0.221854 0.235715 0.235843 0.249081 0.249911 0.271566 0.271618 0.243204 0.279032 0.232102 0.235819 0.235508 0.00000 -1.68705927e+00 1.41157358e+00 9.34581252e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.2881 3.5879 0.0238 5.5911 -91.0729 -79.4862 -82.7526 4.0808 0.0299 0.0343 -6.6357 4.9511 1.6846 4.0808 0.0299 0.0343 -366.6406 6.8700 -0.7246 -75.4349 -2.6374 -0.5999 -49.0847 -4.0946 -0.1904 -0.0824 -6241.4183 -540.5128 -115.1482 -80.0906 -7.2814 -8.1180 -1.5162 -5.4794 -1.3537 -996.7454 -1022.7083 -113.2607 0.1699 -1.8264 1.4809 0 -475.6493736 2.664E-9 1.873E-5 -4.9334728,3.6809985,1.2524743,3.0339857,0.0222029,0.0254824 C01 [X(C10H11Br1O1)] -1.6870593 1.4115736 0.0093458 @ -0.000026344 0.000010118 0.000001716 -0.000012273 0.000028652 -0.000010580 0.000036546 -0.000002241 0.000017716 -0.000026156 -0.000017658 -0.000013710 0.000013921 -0.000058113 0.000001598 0.000040635 0.000010678 0.000001244 0.000062128 -0.000023598 0.000002149 -0.000069261 0.000037592 0.000000108 -0.000030410 0.000005137 -0.000001447 0.000022223 -0.000015390 0.000000054 -0.000008252 0.000015002 -0.000000866 0.000004907 -0.000012266 -0.000000432 -0.000010704 -0.000001116 -0.000006408 -0.000012807 0.000006952 -0.000003882 -0.000006034 0.000002149 0.000004688 0.000003522 0.000008755 0.000007244 -0.000012549 0.000002398 -0.000001281 -0.000007670 0.000002241 0.000003179 0.000017361 -0.000004807 0.000000748 0.000008662 -0.000001967 -0.000002000 0.000007034 0.000003169 0.000001590 0.000004868 -0.000000852 -0.000001572 0.000000652 0.000005164 0.000000143 216.0103999999999 AuxInfo=1/0/N:12,10,11,4,8,9,3,7,6,5,1,2/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,9.3,10.3,12.1/rA:23BrO1CCC3C3CC3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s2s3;s5;s1s4;s6;s6;s8;s9;s10s11;s3;s3;s4;s4;s7;s7;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2125 CBGUSER 000090356 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C10H11BrO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 216.0103999999999 0 1 AuxInfo=1/0/N:12,10,11,4,8,9,3,7,6,5,1,2/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,9.3,10.3,12.1/rA:23BrO1CCC3C3CC3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s2s3;s5;s1s4;s6;s6;s8;s9;s10s11;s3;s3;s4;s4;s7;s7;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1380.inp" -scrdir="/scratch/" chk=000090356-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000090356 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 79 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 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 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 1 1 1 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 (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| 0.000083 0.000020 0.019922 0.007122 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.346163e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 600.8258551477 143 327 143 43 43 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 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 0 216.0103999999999 AuxInfo=1/0/N:12,10,11,4,8,9,3,7,6,5,1,2/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,9.3,10.3,12.1/rA:23BrO1CCC3C3CC3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s2s3;s5;s1s4;s6;s6;s8;s9;s10s11;s3;s3;s4;s4;s7;s7;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.535321 0.000000 4.364501 2.438170 0.000000 2.953143 2.792076 1.544817 0.000000 5.510562 1.265101 1.536613 2.561086 0.000000 6.900530 2.409663 2.614547 3.956435 1.503913 0.000000 2.036574 4.308853 2.524605 1.528964 3.904124 5.137760 0.000000 7.345957 3.705356 3.010704 4.542712 2.567138 1.421548 5.399891 0.000000 8.016104 2.827477 3.905269 5.071218 2.511274 1.422165 6.388070 2.451792 0.000000 8.749129 4.866898 4.421947 5.952967 3.853487 2.457351 6.785968 1.411290 2.826448 0.000000 9.316525 4.235514 5.071849 6.363408 3.815193 2.457556 7.593786 2.829302 1.408196 2.451067 0.000000 9.643672 5.080801 5.281984 6.737284 4.341461 2.838322 7.767056 2.448393 2.446001 1.414574 1.416377 0.000000 4.679759 3.152219 1.109930 2.196535 2.161940 2.857711 2.766710 2.917519 4.193996 4.259895 5.216178 5.244775 0.000000 4.683287 3.156694 1.109774 2.196496 2.162965 2.854997 2.773770 2.909865 4.193538 4.252573 5.214142 5.239929 1.771964 0.000000 3.102441 2.722114 2.179683 1.103830 2.796712 4.223721 2.175465 4.966862 5.184261 6.345990 6.515505 7.013613 3.104727 2.548537 0.000000 3.103871 2.704142 2.179536 1.103772 2.788538 4.220049 2.175765 4.969757 5.176541 6.349135 6.510198 7.012984 2.554372 3.104480 1.765687 0.000000 2.544511 4.809349 2.835990 2.207304 4.267402 5.357499 1.101812 5.448305 6.658017 6.784021 7.786925 7.843494 3.174528 2.632618 2.549475 3.113165 0.000000 2.544617 4.799009 2.836613 2.206984 4.262446 5.355427 1.101799 5.452301 6.652599 6.788417 7.783307 7.844128 2.625795 3.186679 3.112690 2.548767 1.807965 0.000000 6.762402 4.062982 2.644304 4.167742 2.807541 2.190946 4.748043 1.095163 3.450339 2.167518 3.924390 3.434969 2.373690 2.362387 4.714127 4.721195 4.701970 4.710715 0.000000 7.956609 2.461735 4.200554 5.093018 2.671895 2.164618 6.533325 3.433262 1.095129 3.921275 2.188999 3.448599 4.629456 4.631499 5.067327 5.054878 6.897258 6.888352 4.342617 0.000000 9.254450 5.837495 5.053297 6.597401 4.740088 3.449212 7.239327 2.176218 3.921860 1.095413 3.443496 2.178972 4.762096 4.753149 7.055724 7.061852 7.141912 7.149668 2.492322 5.016675 0.000000 10.189502 4.886649 6.039851 7.245092 4.684663 3.449339 8.544744 3.924628 2.173942 3.443467 1.095327 2.181058 6.225070 6.224114 7.324537 7.317210 8.770899 8.765467 5.019706 2.527632 4.348199 0.000000 10.715755 6.152386 6.351322 7.821770 5.437139 3.934072 8.816591 3.440504 3.438755 2.179593 2.182243 1.095750 6.267506 6.262342 8.099612 8.099615 8.859713 8.860992 4.336743 4.357786 2.508863 2.513027 0.000000 C10H11BrO 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 0 216.0103999999999 AuxInfo=1/0/N:12,10,11,4,8,9,3,7,6,5,1,2/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,9.3,10.3,12.1/rA:23BrO1CCC3C3CC3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s2s3;s5;s1s4;s6;s6;s8;s9;s10s11;s3;s3;s4;s4;s7;s7;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; 2.7985764 0.1739386 0.1642717 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= 4371 NPrTT= 21798 LenC2= 4108 LenP2D= 14140. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 143 RedAO= T EigKep= 1.01D-03 NBF= 143 NBsUse= 143 1.00D-06 EigRej= -1.00D+00 NBFU= 143 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= 141 141 141 141 141 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -475.436508793729 -475.414777906600 0.021730887129 -475.577367288168 -0.162589381567 -475.561954407713 0.015412880454 -475.633159497845 -0.071205090131 -475.648917338261 -0.015757840417 -475.649265543489 -0.000348205228 -475.649368590879 -0.000103047389 -475.649374299233 -0.000005708355 -475.649374576078 -0.000000276845 -475.649374592415 -0.000000016337 -475.649374594448 -0.000000002032 -475.649374594804 -0.000000000357 -475.649374594860 -0.000000000055 -475.649374594863 -0.000000000003 -475.649374595 15 4.643306520150e+02 -2.302538152884e+03 7.617322711269e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=54584057. IVT= 82181 IEndB= 82181 NGot= 4160749568 MDV= 4107658432 LenX= 4107658432 LenY= 4107637542 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= 10296 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 4160749191 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=54508852. 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= 10296 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 5.97D-15 1.39D-09 XBig12= 3.45D+02 1.12D+01. AX will form 72 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 5.97D-15 1.39D-09 XBig12= 9.34D+01 2.67D+00. 69 vectors produced by pass 2 Test12= 5.97D-15 1.39D-09 XBig12= 2.97D-01 9.24D-02. 69 vectors produced by pass 3 Test12= 5.97D-15 1.39D-09 XBig12= 8.74D-05 1.73D-03. 43 vectors produced by pass 4 Test12= 5.97D-15 1.39D-09 XBig12= 3.17D-08 1.82D-05. 5 vectors produced by pass 5 Test12= 5.97D-15 1.39D-09 XBig12= 2.15D-12 1.48D-07. 2 vectors produced by pass 6 Test12= 5.97D-15 1.39D-09 XBig12= 4.73D-16 3.04D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 329 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 125.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 198.210 -13.796 118.276 0.082 -0.010 59.261 316.205 -42.721 258.463 0.206 0.033 92.409 (Enter /mnt/data/applications/G09/g09/l716.exe) PT583.500S 2017-06-16T21:11:47.000+02:00 -18.76361 -10.00003 -9.95497 -9.93303 -9.93099 -9.92957 -9.92724 -9.92490 -9.92413 -9.92289 -9.91211 -0.95924 -0.79666 -0.75980 -0.72307 -0.70188 -0.69440 -0.64143 -0.58412 -0.56438 -0.54669 -0.50520 -0.47220 -0.44692 -0.43408 -0.41947 -0.40902 -0.39882 -0.39260 -0.38285 -0.36784 -0.35305 -0.34277 -0.32935 -0.32459 -0.31553 -0.31168 -0.30949 -0.24782 -0.24439 -0.23800 -0.23705 -0.21319 -0.10511 -0.05660 -0.05351 -0.01756 0.04214 0.04480 0.04842 0.07479 0.09149 0.09345 0.10496 0.11523 0.12113 0.12936 0.14343 0.14953 0.15685 0.16334 0.17078 0.17601 0.18609 0.19648 0.21155 0.21392 0.22517 0.24780 0.25553 0.25649 0.26732 0.28061 0.28866 0.29235 0.31204 0.31825 0.32417 0.32758 0.34269 0.35268 0.35639 0.36454 0.37787 0.38432 0.39074 0.39901 0.40283 0.41600 0.42992 0.43410 0.45984 0.46011 0.46860 0.47388 0.48067 0.48146 0.50459 0.52622 0.57819 0.58224 0.60464 0.62009 0.64235 0.65535 0.71278 0.75373 0.77978 0.79335 0.86641 0.87260 0.89436 0.93301 0.95111 0.95738 0.96119 0.98072 1.03536 1.04505 1.07108 1.09805 1.11665 1.12802 1.13575 1.15403 1.21683 1.28854 1.31836 1.43002 1.47527 1.65593 6.60144 22.29439 22.48462 22.51046 22.53518 22.57707 22.60170 22.65656 22.66780 22.67327 22.75824 41.53338 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 Br O C C C C C C C C C C H H H H H H H H H H H -0.037486 -0.213125 -0.512311 -0.318925 0.121453 0.285103 -0.686149 -0.341135 -0.342739 -0.244532 -0.227691 -0.221853 0.235713 0.235841 0.249081 0.249911 0.271565 0.271618 0.243203 0.279030 0.232103 0.235818 0.235507 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Br O C C C C C C C C C C -0.037486 -0.213125 -0.040757 0.180067 0.121453 0.285103 -0.142966 -0.097933 -0.063709 -0.012429 0.008127 0.013654 0.00000 1.67992510e+00 -1.42008809e+00 3.03532194e-03 1.98209794e+02 -1.37956756e+01 1.18276289e+02 8.16689584e-02 -1.00041167e-02 5.92613398e+01 -11.6628 -0.0003 0.0004 0.0005 1.4297 3.9142 26.5994 42.1191 60.7651 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 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 25.8455 41.1187 60.7598 68.6707 117.4744 134.5309 160.5335 226.5739 302.8204 363.0414 400.1898 415.1340 468.4169 568.6777 603.2176 613.9340 652.6512 696.3578 735.3950 768.2508 781.7278 837.9448 858.8824 943.8801 967.7384 989.6659 992.0546 1005.9325 1014.1834 1025.8641 1059.3553 1065.1956 1087.0745 1106.8464 1174.1473 1186.8297 1199.6037 1234.3653 1245.3967 1283.2819 1294.5529 1316.1866 1346.2371 1388.3586 1432.9096 1437.3172 1449.8253 1469.8923 1479.7258 1572.0686 1599.7756 1613.6910 2962.4053 3011.5750 3027.5014 3043.7682 3085.5531 3128.4578 3129.5706 3138.0904 3149.2878 3159.1804 3170.0635 4.7386 2.2090 6.3948 3.8249 2.4816 10.7183 3.6101 4.9537 5.4925 5.7619 2.8102 3.2263 5.9895 2.2929 5.3480 6.4349 6.4955 1.8336 1.1590 1.5368 5.5692 1.5161 1.2496 1.3851 5.3203 6.2545 1.3792 1.4022 1.3595 2.1955 3.2101 3.0149 1.6276 1.2187 1.0736 1.1426 1.4910 1.5792 1.2877 1.0789 1.6815 1.3472 1.6197 9.2237 1.1967 1.9456 1.1001 1.0955 2.1940 6.7782 6.8657 6.6263 1.0594 1.0986 1.0609 1.0561 1.1038 1.1106 1.0851 1.0881 1.0926 1.0961 1.1014 0.0019 0.0022 0.0139 0.0106 0.0202 0.1143 0.0548 0.1498 0.2967 0.4474 0.2652 0.3276 0.7743 0.4369 1.1465 1.4290 1.6301 0.5239 0.3693 0.5344 2.0052 0.6272 0.5431 0.7270 2.9357 3.6093 0.7997 0.8360 0.8239 1.3614 2.1225 2.0155 1.1332 0.8797 0.8721 0.9483 1.2641 1.4177 1.1768 1.0468 1.6603 1.3751 1.7295 10.4752 1.4477 2.3682 1.3624 1.3945 2.8304 9.8698 10.3526 10.1662 5.4779 5.8703 5.7290 5.7646 6.1919 6.4042 6.2615 6.3130 6.3845 6.4453 6.5210 0.1418 1.3773 0.0945 3.6677 0.3074 0.2381 0.2848 1.8852 21.8531 5.0433 0.0678 1.1461 16.0035 5.5107 33.7661 1.4374 0.0597 46.7993 44.9595 32.8511 4.1786 1.7285 0.4441 2.8879 66.6072 4.0648 0.6383 1.8082 0.0297 2.1365 2.2375 1.9051 9.6434 1.2717 5.7097 40.4115 46.5973 24.2044 0.4436 0.4225 218.2585 18.0177 19.5306 2.5884 5.7632 27.4970 4.0106 12.7763 0.7128 80.6489 43.6038 14.0874 26.8272 9.6761 1.7035 24.0194 6.9505 20.0258 0.7070 5.0864 18.9359 18.3111 23.0647 35 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.10 0.00 0.00 -0.21 0.00 0.00 -0.22 0.00 0.00 -0.09 0.00 0.00 -0.16 0.00 0.00 -0.05 0.00 0.00 -0.21 0.00 0.00 -0.07 0.00 0.00 0.08 0.00 0.00 0.04 0.00 0.00 0.20 0.00 0.00 0.18 0.04 -0.10 -0.30 -0.03 0.10 -0.30 -0.03 0.13 0.01 0.03 -0.13 0.01 -0.07 0.16 -0.33 0.07 -0.17 -0.32 0.00 0.00 -0.18 0.00 0.00 0.09 0.00 0.00 0.03 0.00 0.00 0.31 0.00 0.00 0.28 0.00 0.00 0.01 0.00 0.00 0.05 0.00 0.00 0.01 0.00 0.00 0.12 0.00 0.00 0.04 0.00 0.00 0.02 0.00 0.00 -0.21 0.00 0.00 0.11 0.00 0.00 -0.09 0.00 0.00 0.09 0.00 0.00 -0.12 0.00 0.00 -0.03 0.03 -0.08 -0.06 -0.03 0.08 -0.06 0.04 0.23 0.28 -0.04 -0.23 0.29 0.01 0.26 -0.40 -0.02 -0.27 -0.39 0.00 0.00 0.20 0.00 0.00 -0.16 0.00 0.00 0.17 0.00 0.00 -0.22 0.00 0.00 -0.05 0.02 0.12 0.00 -0.13 -0.21 0.00 0.00 -0.24 0.01 0.01 -0.22 0.00 -0.05 -0.19 0.00 -0.01 -0.08 0.00 -0.08 -0.13 0.01 0.12 -0.04 -0.01 -0.10 0.02 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