Gaussian 09 GINC-KIMIK2069 CBGUSER 000016042 EM64L-G09RevD.01 21-Apr-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 239.84959999999995 0 1 AuxInfo=1/0/N:7,8,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)/rA:16BrBrOOCCCCHHHHHHHH/rB:;;;s3;s4s5;s1s5;s2s6;s5;s6;s7;s7;s8;s8;s3;s4;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31788.inp" -scrdir="/scratch/" chk=000016042.chk nprocshared=4 mem=3GB #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 000016042 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 79 79 16 16 12 12 12 12 1 1 1 1 1 1 1 1 78.9183361 78.9183361 15.9949146 15.9949146 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 2 3 3 4 4 5 5 5 6 6 7 7 8 8 7 8 5 15 6 16 6 7 9 8 10 11 12 13 14 1.9545 1.9541 1.4289 0.9719 1.4287 0.9726 1.5395 1.5248 1.0978 1.5244 1.0966 1.094 1.0927 1.0924 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 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 5 6 3 3 3 6 6 7 4 4 4 5 5 8 1 1 1 5 5 11 2 2 2 6 6 13 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 15 16 6 7 9 7 9 9 5 8 10 8 10 10 5 11 12 11 12 12 6 13 14 13 14 14 107.7614 107.8729 109.4804 109.0042 107.8275 111.87 110.0207 108.5431 108.582 109.0498 107.886 111.6658 109.7831 109.7857 110.0125 105.02 106.6294 111.8052 112.9216 110.0271 109.9129 105.6096 105.406 113.0204 112.281 110.1209 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 16 16 16 3 3 3 7 7 7 9 9 9 3 3 3 6 6 6 9 9 9 4 4 4 5 5 5 10 10 10 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 7 9 5 8 10 4 8 10 4 8 10 4 8 10 1 11 12 1 11 12 1 11 12 2 13 14 2 13 14 2 13 14 74.313 -163.0219 -45.3714 60.8185 -61.0619 179.7461 177.7678 -61.9625 60.0408 56.8251 177.0947 -60.902 -63.904 56.3657 178.369 56.3003 -59.9811 175.2928 177.5188 61.2374 -63.4887 -60.8972 -177.1785 58.0954 -62.637 179.661 54.3493 177.368 59.666 -65.6457 55.3661 -62.3359 172.3525 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 84 100 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1953 NPrTT= 9207 LenC2= 1937 LenP2D= 7147. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 98 RedAO= T EigKep= 3.76D-03 NBF= 98 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 98 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 84 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00237 0.00306 0.00375 0.00530 0.00667 0.04754 0.04830 0.04997 0.05257 0.05588 0.05720 0.05827 0.06137 0.07060 0.07326 0.13244 0.14332 0.15860 0.15972 0.16044 0.16342 0.16641 0.17379 0.17874 0.18180 0.19357 0.22001 0.22482 0.23965 0.27682 0.30058 0.32654 0.33861 0.34029 0.34391 0.34468 0.34599 0.34742 0.41762 0.43975 0.50124 0.52472 RFO step: Lambda=-2.08095640D-07. 1 2 3 0.00105661 0.00000154 0.00000000 0.00000141 0.00000005 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 3.84978 3.85123 2.76889 1.87600 2.76935 1.87624 2.92824 2.89354 2.09799 2.89336 2.09789 2.08026 2.07432 2.07433 2.08013 1.89156 1.89092 1.83682 1.96563 1.93759 1.91883 1.89932 1.90392 1.83729 1.96500 1.93783 1.91893 1.89877 1.90427 1.91267 1.82929 1.84978 1.95828 1.95186 1.95423 1.91253 1.84928 1.82826 1.95241 1.95888 1.95456 -3.03552 -0.94517 1.19558 3.03682 0.94639 -1.19454 -3.14081 -1.02010 1.06429 1.02126 -3.14122 -1.05683 -1.06298 1.05772 -3.14107 1.11776 -0.90671 -3.11950 -3.12320 1.13551 -1.07728 -1.04177 -3.06624 1.00415 -1.11867 3.11897 0.90481 3.12202 1.07648 -1.13769 1.04099 -1.00455 3.06447 0.00001 -0.00011 0.00006 0.00014 -0.00005 0.00005 -0.00003 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00002 0.00001 0.00001 -0.00009 -0.00003 0.00006 -0.00003 0.00000 -0.00004 -0.00001 0.00002 -0.00002 0.00005 -0.00002 -0.00003 0.00004 -0.00002 0.00003 -0.00004 -0.00004 0.00007 -0.00001 -0.00002 -0.00001 -0.00001 0.00004 -0.00002 -0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00003 0.00000 0.00000 -0.00003 0.00000 -0.00002 -0.00001 0.00002 0.00000 -0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00003 0.00004 0.00002 0.00001 0.00001 0.00000 -0.00002 -0.00002 0.00000 0.00002 -0.00001 0.00002 0.00003 -0.00003 0.00000 0.00001 0.00002 -0.00006 0.00005 0.00002 -0.00001 -0.00002 0.00001 0.00003 -0.00002 0.00003 0.00000 -0.00001 0.00001 -0.00002 0.00000 -0.00005 0.00004 0.00000 0.00003 0.00000 0.00003 -0.00002 -0.00003 0.00002 0.00009 -0.00006 -0.00005 0.00004 -0.00004 -0.00001 -0.00006 -0.00001 0.00009 0.00000 -0.00003 0.00009 -0.00002 0.00009 -0.00005 -0.00003 -0.00007 0.00109 0.00114 0.00111 -0.00024 -0.00024 -0.00021 -0.00003 0.00006 0.00000 -0.00008 0.00002 -0.00004 -0.00005 0.00005 -0.00001 -0.00059 -0.00057 -0.00061 -0.00056 -0.00054 -0.00058 -0.00059 -0.00056 -0.00060 0.00022 0.00022 0.00037 0.00017 0.00016 0.00032 0.00018 0.00017 0.00033 0.00018 -0.00081 0.00013 0.00030 -0.00010 0.00010 -0.00009 -0.00006 -0.00001 -0.00002 0.00004 -0.00007 0.00005 0.00004 0.00004 -0.00064 0.00000 0.00046 -0.00024 0.00015 -0.00025 -0.00015 0.00003 -0.00004 0.00035 -0.00020 -0.00020 0.00032 -0.00021 0.00008 -0.00013 -0.00040 0.00044 -0.00009 0.00004 0.00012 -0.00019 0.00053 -0.00033 0.00007 -0.00016 -0.00043 -0.00058 -0.00060 -0.00342 -0.00334 -0.00317 -0.00096 -0.00068 -0.00087 -0.00081 -0.00053 -0.00072 -0.00061 -0.00033 -0.00052 0.00192 0.00176 0.00142 0.00218 0.00203 0.00169 0.00187 0.00172 0.00138 0.00032 0.00068 0.00110 0.00029 0.00064 0.00106 0.00015 0.00050 0.00093 0.00021 -0.00087 0.00018 0.00031 -0.00011 0.00008 -0.00009 -0.00003 -0.00004 0.00001 0.00005 -0.00007 0.00007 0.00002 0.00004 -0.00069 0.00004 0.00046 -0.00021 0.00014 -0.00023 -0.00017 0.00000 -0.00001 0.00044 -0.00026 -0.00025 0.00036 -0.00026 0.00008 -0.00019 -0.00041 0.00053 -0.00008 0.00001 0.00021 -0.00020 0.00063 -0.00038 0.00004 -0.00023 0.00065 0.00055 0.00051 -0.00366 -0.00358 -0.00337 -0.00099 -0.00062 -0.00087 -0.00089 -0.00052 -0.00076 -0.00066 -0.00029 -0.00053 0.00132 0.00119 0.00082 0.00162 0.00149 0.00111 0.00128 0.00115 0.00078 0.00054 0.00089 0.00147 0.00046 0.00081 0.00139 0.00033 0.00068 0.00126 3.84999 3.85036 2.76907 1.87631 2.76924 1.87632 2.92815 2.89352 2.09796 2.89337 2.09794 2.08019 2.07439 2.07435 2.08017 1.89087 1.89096 1.83728 1.96542 1.93773 1.91861 1.89916 1.90392 1.83728 1.96544 1.93757 1.91868 1.89913 1.90402 1.91274 1.82910 1.84937 1.95881 1.95178 1.95424 1.91274 1.84908 1.82888 1.95203 1.95893 1.95433 -3.03487 -0.94461 1.19609 3.03316 0.94281 -1.19791 3.14138 -1.02072 1.06342 1.02036 3.14144 -1.05759 -1.06364 1.05744 3.14158 1.11908 -0.90552 -3.11869 -3.12158 1.13700 -1.07617 -1.04048 -3.06509 1.00493 -1.11813 3.11987 0.90628 3.12248 1.07729 -1.13630 1.04132 -1.00387 3.06573 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000143 0.000034 0.004234 0.001057 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.503682e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 2 3 3 4 4 5 5 5 6 6 7 7 8 8 7 8 5 15 6 16 6 7 9 8 10 11 12 13 14 2.0372 2.038 1.4652 0.9927 1.4655 0.9929 1.5496 1.5312 1.1102 1.5311 1.1102 1.1008 1.0977 1.0977 1.1008 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 5 6 3 3 3 6 6 7 4 4 4 5 5 8 1 1 1 5 5 11 2 2 2 6 6 13 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 15 16 6 7 9 7 9 9 5 8 10 8 10 10 5 11 12 11 12 12 6 13 14 13 14 14 108.3782 108.342 105.2419 112.6224 111.0156 109.941 108.8233 109.0865 105.269 112.5864 111.0294 109.9468 108.7916 109.1067 109.5879 104.8103 105.9846 112.201 111.8334 111.9692 109.5796 105.9559 104.7515 111.8647 112.2357 111.9879 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 15 15 15 16 16 16 3 3 3 7 7 7 9 9 9 3 3 3 6 6 6 9 9 9 4 4 4 5 5 5 10 10 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 6 7 9 5 8 10 4 8 10 4 8 10 4 8 10 1 11 12 1 11 12 1 11 12 2 13 14 2 13 14 2 13 -173.9226 -54.1541 68.5015 173.9969 54.224 -68.4421 180.0449 -58.4476 60.9793 58.5136 180.0211 -60.552 -60.9045 60.603 180.03 64.043 -51.9507 -178.7344 -178.9461 65.0601 -61.7235 -59.6889 -175.6826 57.5337 -64.095 178.7041 51.8417 178.8788 61.6778 -65.1846 59.6445 -57.5565 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 239.84959999999995 AuxInfo=1/0/N:7,8,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)/rA:16BrBrOOCCCCHHHHHHHH/rB:;;;s3;s4s5;s1s5;s2s6;s5;s6;s7;s7;s8;s8;s3;s4;/rC:;;;;;;;;;;;;;;;; 0.000000 7.111528 0.000000 3.084671 4.718855 0.000000 4.714609 3.158197 3.660872 0.000000 2.860975 4.275800 1.428924 2.411044 0.000000 4.279490 2.858552 2.424687 1.428725 1.539502 0.000000 1.954527 5.390932 2.405407 2.882196 1.524833 2.538515 0.000000 5.389390 1.954067 2.945845 2.405582 2.535106 1.524413 3.891597 0.000000 3.010437 4.596559 2.051227 2.699795 1.097812 2.175429 2.143600 2.755619 0.000000 4.585771 2.974027 2.681384 2.050897 2.171500 1.096608 2.791205 2.158268 3.079723 0.000000 2.474911 5.526465 2.688331 3.275244 2.181999 2.819506 1.093965 4.245011 3.070261 2.627783 0.000000 2.497335 5.569271 3.374071 2.625464 2.194785 2.853147 1.092734 4.244047 2.505374 3.217942 1.791536 0.000000 5.527675 2.482029 2.665181 3.375869 2.820487 2.195355 4.253530 1.092392 3.115807 2.551014 4.513253 4.830723 0.000000 5.575095 2.479954 3.420723 2.653472 2.857354 2.187328 4.243598 1.093734 2.637160 3.081661 4.823313 4.454476 1.792092 0.000000 3.820067 4.512875 0.971855 3.965257 1.957956 2.692375 3.228711 2.679862 2.199898 3.110791 3.620470 4.093523 2.178326 3.009167 0.000000 4.759254 3.502220 3.884981 0.972553 2.566633 1.959595 3.155490 2.567469 2.434928 2.852707 3.807516 2.788054 3.574173 2.395414 4.053202 0.000000 4.1006303 0.2360668 0.2268235 -9.95467 -0.98553 -0.97089 -0.78234 -0.77198 -0.71359 -0.66451 -0.59460 -0.57180 -0.51292 -0.48300 -0.45209 -0.44481 -0.40522 -0.39443 -0.37837 -0.36698 -0.34407 -0.31952 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-0.03548 0.28710 -0.18081 -0.08830 0.03992 -0.10966 0.41407 -0.40383 1.13176 0.33376 1.25984 -0.17536 0.06774 -0.12114 0.89033 1.02421 -0.63047 0.76992 -1.32045 0.53929 -0.44126 -0.46933 -0.10568 -0.63356 -0.00183 -0.15455 0.63918 0.48786 0.78814 -0.34544 0.14944 -0.02543 0.37951 0.15100 -0.04176 -0.49182 0.02588 -0.15140 -0.28642 -0.42263 -0.18852 -0.69590 0.33732 0.91314 -0.48105 1.51213 -0.99884 -0.34636 -0.45774 1.84721 -1.05541 -1.23813 -0.31514 -0.23760 -0.13827 -0.04523 -0.25899 0.03559 -0.10594 -0.12314 -0.07466 0.03980 -0.04682 -0.01186 0.00026 -0.00008 0.00006 -0.00021 0.00004 0.00009 0.08743 0.10427 -0.02362 -0.05265 0.06629 -0.05478 0.01120 0.09539 -0.18793 0.02640 -0.03502 -0.01244 0.04942 -0.08133 -0.05588 0.01135 0.00264 0.10537 0.09061 -0.02487 -0.00349 -0.00616 -0.01505 0.00310 0.00618 -0.02857 -0.01019 0.01111 0.09730 -0.04842 -0.00176 0.05263 -0.06319 -0.00279 -0.08005 0.01626 -0.00268 -0.03294 0.03973 0.03188 0.00732 0.07799 0.01919 -0.02224 0.02279 0.06480 -0.02858 -0.08785 0.03113 -0.02759 0.05027 -0.05841 0.06918 -0.03755 0.02159 0.05440 0.07425 0.01772 -0.06816 -0.05393 -0.03015 0.03693 -0.00918 -0.04556 -0.21659 -0.35540 0.04399 0.01848 -0.36539 -0.00532 -0.28055 -0.37173 0.61884 0.41679 -0.46635 -0.31923 0.04155 0.13256 0.27251 0.52886 0.50802 0.06651 -0.29027 0.53722 -0.03256 0.01864 0.00493 0.00365 -0.01041 0.00650 -0.00720 -0.02354 0.00073 0.00017 0.00067 -0.00031 -0.00037 0.00149 0.00504 0.00510 -0.00596 -0.02357 0.02176 -0.02918 0.01258 0.04371 -0.11228 0.02043 -0.04187 -0.00196 0.04505 -0.06915 -0.02653 0.00993 -0.00916 0.05833 0.06371 -0.00554 -0.00850 0.02941 -0.02143 0.01224 0.02979 -0.19237 -0.09895 0.14964 0.82792 -0.36271 -0.08674 0.21686 -0.41320 0.00972 -0.76583 0.17069 -0.05774 -0.16160 0.69910 0.52373 0.14643 0.63974 -0.19932 -0.36504 0.04667 0.37272 0.01990 -0.31382 0.28527 0.24814 0.41278 -0.25866 0.34548 -0.21411 0.23307 0.00374 -0.55534 0.57358 0.05269 -0.08326 -0.06028 -0.16841 -0.28629 -0.20828 -0.06518 0.25128 0.18437 0.22858 0.60019 -0.87607 1.19642 -0.32189 -1.12535 -0.92970 0.40418 -0.27315 0.16325 0.37885 -0.54422 -0.49606 0.24649 -0.05924 -0.02921 -0.32228 -0.11894 -0.12148 -0.02140 0.05612 -0.04020 -0.00657 -0.02075 -0.01993 -0.00007 0.00021 -0.00021 0.00013 -0.00020 0.00002 0.09632 -0.09510 -0.04771 -0.01275 0.07086 0.03104 0.11049 -0.09207 0.00937 0.16616 0.05713 -0.03136 0.08774 0.00077 -0.01275 0.00147 0.03738 -0.09351 0.09776 0.02737 -0.01737 0.01425 0.00296 -0.00144 0.00993 0.00374 -0.02420 0.08939 -0.03319 -0.04384 -0.01380 -0.03411 -0.01224 0.05012 -0.05332 -0.05684 0.00049 0.06045 -0.09698 -0.03418 0.01960 0.06427 -0.07603 -0.00184 -0.02322 -0.01902 -0.01597 0.03807 -0.03383 -0.09290 -0.01182 0.03631 -0.05450 -0.00621 0.01706 0.03709 0.08622 0.04043 0.01901 0.01110 0.05307 0.04466 -0.04817 -0.11178 0.24524 -0.32809 -0.20293 -0.16899 -0.31276 0.03561 0.36731 0.33131 0.10392 -0.33204 0.18233 -1.02970 -0.19171 -0.32616 -0.02510 0.12514 -0.19386 -0.20691 -0.42868 -0.36453 0.00741 -0.02833 0.00866 0.00126 0.00222 -0.01316 -0.01442 0.01494 0.00035 0.00068 0.00006 0.00089 0.00009 -0.00015 0.00320 -0.00911 -0.01062 -0.00512 0.02347 0.01097 0.05515 -0.04886 0.00405 0.11037 0.03368 -0.01954 0.07064 0.01406 -0.03988 0.01934 0.02150 -0.09503 0.05893 0.04516 -0.01716 0.01368 0.01079 -0.00547 0.04530 0.03284 -0.14134 0.81779 -0.18330 -0.33051 -0.12381 -0.11605 -0.10767 0.38897 -0.20620 -0.87959 0.27075 0.63611 -0.42380 0.01183 -0.18756 0.41488 -0.67968 -0.10861 0.32647 0.21123 0.06281 0.07387 0.04671 -0.28758 0.17956 0.21253 -0.46306 -0.06037 -0.60842 -0.21534 -0.29297 0.26491 0.07976 0.04617 -0.11951 -0.24382 0.03798 -0.22985 0.06945 0.30995 0.08273 -0.05439 0.25001 -1.10100 -1.63285 -0.54786 -0.07661 -0.17211 0.12170 0.69177 0.63513 0.28686 -0.01334 0.20023 -0.32060 -0.14194 0.12133 0.46963 0.08267 0.04553 -0.01889 -0.01202 0.02125 -0.01462 -0.03155 -0.01230 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 1.21203 0.76840 1.00111 1.33032 1.33085 0.22740 0.50009 0.52500 0.03085 0.02759 0.02512 1.21316 0.77010 0.99949 1.34381 1.31299 0.22675 0.50577 0.50118 0.02527 0.02507 0.02207 1.13231 0.85948 0.94486 0.90939 1.26643 0.96994 1.22434 0.46201 0.20465 0.42912 1.13230 0.85950 0.94572 0.90489 1.35081 1.06464 1.04682 0.52142 0.32957 0.23741 1.17441 0.81406 0.74812 0.51627 0.88795 0.75320 0.92855 0.05548 0.02502 0.15100 1.17441 0.81404 0.74902 0.49849 0.87704 0.73357 0.95844 0.02318 0.00771 0.22476 1.17436 0.81410 0.72512 0.82160 0.74564 0.93539 0.95169 0.07506 0.21694 0.27505 1.17437 0.81410 0.72319 0.82516 0.76687 0.94197 0.92611 0.11040 0.26048 0.24018 0.52146 0.26057 0.51503 0.19542 0.51035 0.19114 0.50967 0.18755 0.51319 0.20199 0.51342 0.21034 0.49923 0.15307 0.49923 0.16583 0.9959 -0.8031 2.5974 2.8954 -84.7259 -67.3559 -63.1129 -4.8357 1.7286 -1.1555 -12.9944 4.3757 8.6187 -4.8357 1.7286 -1.1555 5.7792 -9.9893 0.3477 -0.6012 3.3380 -0.7120 2.9557 5.5968 10.2284 4.4578 -2812.3518 -304.8028 -129.0229 74.3678 -1.1457 18.6482 1.1961 41.5181 2.2430 -528.8846 -479.1788 -73.1366 -8.8059 12.5117 14.5673 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.84959999999995 AuxInfo=1/0/N:7,8,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)/rA:16BrBrOOCCCCHHHHHHHH/rB:;;;s3;s4s5;s1s5;s2s6;s5;s6;s7;s7;s8;s8;s3;s4;/rC:;;;;;;;;;;;;;;;; 0.000000 7.253708 0.000000 3.310094 4.694223 0.000000 4.695207 3.310422 3.657871 0.000000 2.930250 4.350131 1.465231 2.396833 0.000000 4.349530 2.930700 2.396209 1.465476 1.549558 0.000000 2.037215 5.446679 2.493484 2.825809 1.531197 2.522718 0.000000 5.446312 2.037983 2.824512 2.493082 2.522728 1.531100 3.875044 0.000000 3.064956 4.658079 2.132187 2.630436 1.110210 2.178033 2.165382 2.756140 0.000000 4.656121 3.065084 2.629920 2.132532 2.177580 1.110157 2.755154 2.165520 3.090237 0.000000 2.551193 5.608971 2.733632 3.300083 2.197773 2.835021 1.100828 4.238140 3.099861 2.613326 0.000000 2.566470 5.582921 3.447941 2.499841 2.190812 2.800792 1.097684 4.212743 2.508513 3.149930 1.822319 0.000000 5.582238 2.566753 2.498618 3.447971 2.800912 2.191119 4.212839 1.097688 3.150749 2.509329 4.448719 4.784253 0.000000 5.611024 2.550972 3.300395 2.732768 2.836547 2.198063 4.239640 1.100757 2.616131 3.100116 4.831552 4.449681 1.822465 0.000000 2.767631 5.674096 0.992736 4.388376 2.012376 3.271198 2.632371 3.758686 2.445933 3.512915 2.908164 3.652136 3.413874 4.095643 0.000000 5.674860 2.767487 4.387796 0.992864 3.271615 2.012251 3.759525 2.631866 3.513940 2.445509 4.094277 3.415037 3.651828 2.907056 5.205947 0.000000 3.9267448 0.2278306 0.2185881 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= 98 98 98 98 98 MxSgAt= 16 MxSgA2= 16. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1953 NPrTT= 9207 LenC2= 1937 LenP2D= 7113. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 98 RedAO= T EigKep= 4.24D-03 NBF= 98 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 98 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= 98 98 98 98 98 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 1 1 -333.856826500459 -333.874218004339 -0.017391503880 -334.010510268461 -0.136292264121 -334.010097789378 0.000412479082 -334.012894960056 -0.002797170677 -334.012937370130 -0.000042410075 -334.012938385491 -0.000001015360 -334.012938508585 -0.000000123095 -334.012938523734 -0.000000015149 -334.012938524843 -0.000000001109 -334.012938524883 -0.000000000040 -334.012938524900 -0.000000000016 -334.012938525 12 3.152785602423e+02 -1.478435407355e+03 4.755057104077e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=12737356. IVT= 48570 IEndB= 48570 NGot= 402653184 MDV= 390836089 LenX= 390836089 LenY= 390826044 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= 4851 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 3.91810661e-01 -3.15946367e-01 1.02190774e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 35 35 8 8 6 6 6 6 1 1 1 1 1 1 1 1 -0.021011176 -0.004195471 0.007260728 0.020844407 0.003274527 -0.006684620 -0.011230573 -0.013606654 -0.018537192 0.002719814 0.025620523 -0.015556659 -0.001536874 0.005930271 0.000856477 -0.001514295 -0.006392159 0.004455484 0.009106447 0.000734283 -0.006634939 -0.006890276 -0.008276440 -0.000556934 0.001489768 0.007146655 0.012389743 -0.000141625 0.002397073 -0.003545574 0.003037374 -0.000132923 -0.004838522 0.003891926 0.002599508 0.001086127 -0.001054299 -0.006068617 -0.001634556 -0.002655073 0.000119125 0.007308305 0.004202128 -0.014728634 0.006901786 0.000742327 0.005578931 0.017730347 0.025620523 0.009034273 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -334.037860059700 -334.038140643022 -0.000280583321 -334.038141990852 -0.000001347830 -334.038142528064 -0.000000537212 -334.038143751390 -0.000001223326 -334.038143758912 -0.000000007523 -334.038143759415 -0.000000000503 -334.038143759453 -0.000000000038 -334.038143759458 -0.000000000005 -334.038143759 9 3.147952294744e+02 -1.467931850973e+03 4.706736496219e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=12736850. IVT= 48570 IEndB= 48570 NGot= 402653184 MDV= 390836089 LenX= 390836089 LenY= 390826044 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= 4851 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 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 -18.782763 -18.782749 -9.985817 -9.985741 -9.964153 -9.964143 -0.961182 -0.948397 -0.770143 -0.765375 -0.718925 -0.662834 -0.588821 -0.552006 -0.508087 -0.456971 -0.439557 -0.432068 -0.408066 -0.393075 -0.365960 -0.359889 -0.334383 -0.320548 -0.297831 -0.264608 -0.263264 -0.256826 -0.256187 -0.245600 -0.242991 -0.077920 -0.060337 0.010792 0.026792 0.029633 0.040577 0.044223 0.046137 0.057127 0.072089 0.098618 0.110350 0.125335 0.128216 0.138055 0.146075 0.161135 0.171172 0.202884 0.206585 0.210754 0.264521 0.288742 0.295371 0.313442 0.330775 0.342452 0.365899 0.382073 0.382719 0.412159 0.414716 0.444655 0.447633 0.453554 0.460795 0.468577 0.474723 0.551550 0.652453 0.669616 0.687015 0.739565 0.795199 0.820531 0.885722 0.915736 0.925030 0.925078 0.990165 1.009334 1.057114 1.113867 1.154196 1.198687 1.223569 1.328409 1.628247 1.658481 6.240226 6.987052 22.419687 22.532796 22.578368 22.605124 41.478272 41.484496 29.118442 29.118458 15.960268 15.958427 15.956671 15.957598 2.425073 2.577777 1.066701 0.778059 1.265999 1.246873 1.432915 1.566560 1.394986 1.441680 1.203099 1.177313 1.522992 1.108722 1.313430 0.953010 1.237747 2.179207 1.959590 0.828982 0.943745 0.817346 0.748942 1.967923 2.169080 1.372347 1.346189 1.149012 0.351572 0.579131 0.288311 0.887285 0.601429 0.439797 1.244556 1.374660 1.401607 1.627330 1.144042 1.164434 1.188682 1.274186 1.361040 1.760199 1.583531 1.424357 1.800162 1.386034 1.302861 2.100859 1.228062 1.559660 1.837888 1.239344 1.356852 2.328275 2.435864 1.265174 1.091110 1.167327 1.131332 1.485423 1.592189 1.627718 2.240717 2.507418 2.493175 2.682270 2.692716 2.848147 3.053714 3.134208 2.918531 2.891725 2.850065 2.716765 2.889174 2.639786 2.708427 2.738410 2.832986 3.046323 4.831424 4.784042 3.035062 3.215518 57.406806 57.405006 57.388724 57.370149 105.851403 105.848634 3.147952294744D+02 PT988.600S 2017-04-21T17:26:40.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Br Br O O C C C C H H H H H H H H 0.021240 0.054343 -0.402518 -0.393072 -0.054062 -0.060665 -0.734937 -0.782820 0.217970 0.289542 0.298502 0.302781 0.284816 0.276238 0.347700 0.334942 0.00000 -9.96414 -0.96118 -0.94840 -0.77014 -0.76537 -0.71893 -0.66283 -0.58882 -0.55201 -0.50809 -0.45697 -0.43956 -0.43207 -0.40807 -0.39307 -0.36596 -0.35989 -0.33438 -0.32055 -0.29783 -0.26461 -0.26326 -0.25683 -0.25619 -0.24560 -0.24299 -0.07792 -0.06034 0.01079 0.02679 0.02963 0.04058 0.04422 0.04614 0.05713 0.07209 0.09862 0.11035 0.12534 0.12822 0.13805 0.14607 0.16114 0.17117 0.20288 0.20659 0.21075 0.26452 0.28874 0.29537 0.31344 0.33078 0.34245 0.36590 0.38207 0.38272 0.41216 0.41472 0.44465 0.44763 0.45355 0.46079 0.46858 0.47472 0.55155 0.65245 0.66962 0.68701 0.73957 0.79520 0.82053 0.88572 0.91574 0.92503 0.92508 0.99017 1.00933 1.05711 1.11387 1.15420 1.19869 1.22357 1.32841 1.62825 1.65848 6.24023 6.98705 22.41969 22.53280 22.57837 22.60512 41.47827 41.48450 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 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 -18.78276 -18.78275 -9.98582 -9.98574 -9.96415 -9.96414 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-0.02470 -0.08368 0.03720 0.01341 0.00312 -0.00574 0.06239 -0.06030 0.01152 0.05019 0.01642 0.01387 -0.01588 0.00861 0.04092 0.00798 -0.46095 0.07223 -0.38686 0.12506 -0.15316 -0.14408 0.27976 0.72680 -0.03221 -0.67774 1.11059 0.26199 0.08050 0.23054 0.59030 0.05818 -0.06485 0.14262 0.01276 -0.09644 -0.24281 -0.19768 0.11933 0.05496 -0.08957 -0.47771 0.02840 0.01983 0.34485 -0.21347 0.00117 -0.28574 0.30405 0.04791 0.57042 0.26526 -0.07960 0.06061 -0.18093 -0.29296 -0.12008 -0.14045 1.04738 0.31149 -0.89743 0.43413 1.60530 -0.25139 -0.10821 0.20226 0.39968 0.15872 -0.30407 0.29558 0.29632 0.08794 -0.05642 -0.35712 0.18672 -0.04111 0.03487 0.03715 0.02002 -0.03017 -0.02770 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 1.21398 0.76984 1.02188 1.29813 1.33432 0.27161 0.51156 0.53458 0.02504 0.02175 0.02469 1.21399 0.76981 1.02197 1.29822 1.33404 0.27192 0.51180 0.53452 0.02503 0.02178 0.02472 1.13234 0.85950 0.94227 0.92392 1.11542 1.02499 1.30126 0.35091 0.30529 0.50096 1.13234 0.85949 0.94231 0.92404 1.11538 1.02511 1.30095 0.35083 0.30553 0.50082 1.17446 0.81405 0.74763 0.52399 0.87594 0.73374 0.93209 0.07087 0.00626 0.14598 1.17446 0.81405 0.74764 0.52406 0.87594 0.73378 0.93205 0.07083 0.00633 0.14573 1.17447 0.81407 0.73141 0.82309 0.71130 0.93047 0.94364 0.08894 0.23607 0.25549 1.17447 0.81407 0.73150 0.82299 0.71111 0.93053 0.94345 0.08919 0.23634 0.25532 0.51172 0.24673 0.51172 0.24674 0.50755 0.20343 0.50497 0.16851 0.50496 0.16849 0.50756 0.20325 0.47908 0.15975 0.47904 0.15981 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Br Br O O C C C C H H H H H H H H -0.027390 -0.027793 -0.456860 -0.456818 -0.025014 -0.024869 -0.708962 -0.708989 0.241550 0.241534 0.289027 0.326523 0.326550 0.289197 0.361171 0.361142 0.00000 -1.83388233e-03 -5.08676145e-04 -2.22365656e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0047 -0.0013 -0.0006 0.0049 -76.8177 -66.7646 -66.9548 3.5584 1.0711 -3.0827 -6.6387 3.4144 3.2242 3.5584 1.0711 -3.0827 -6.7388 4.9261 -22.1629 -2.1241 2.0971 -8.3960 -1.7018 0.9682 -7.2292 0.2671 -2938.5716 -318.4969 -135.3672 20.8076 -22.6164 -19.9820 -3.3182 10.7538 -8.7866 -493.2053 -502.8913 -85.8780 -8.3617 2.2364 -18.1688 0 -334.0381438 8.878E-9 5.639E-5 -4.9356824,2.5385426,2.3971398,2.6456035,0.7963647,-2.2918891 C01 [X(C4H8Br2O2)] -0.0018339 -0.0005087 -0.0002224 @ -0.000013872 0.000010271 0.000012930 -0.000105331 -0.000043376 -0.000002225 0.000133588 -0.000037961 -0.000071681 -0.000094901 -0.000037865 -0.000045619 0.000046264 0.000004348 0.000101416 -0.000049720 0.000082304 0.000060877 0.000095119 -0.000066229 -0.000081763 0.000134500 0.000068688 -0.000016303 0.000015803 0.000006695 -0.000006702 0.000036141 0.000009387 -0.000017027 -0.000048657 0.000018777 0.000022457 -0.000029345 0.000011436 0.000027147 0.000005603 0.000003136 -0.000022215 -0.000032964 -0.000022968 0.000007423 -0.000143750 -0.000011497 0.000031209 0.000051523 0.000004854 0.000000074 239.84959999999995 AuxInfo=1/0/N:7,8,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)/rA:16BrBrOOCCCCHHHHHHHH/rB:;;;s3;s4s5;s1s5;s2s6;s5;s6;s7;s7;s8;s8;s3;s4;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000016042 EM64L-G09RevD.01 21-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C4H8Br2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 239.84959999999995 0 1 AuxInfo=1/0/N:7,8,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)/rA:16BrBrOOCCCCHHHHHHHH/rB:;;;s3;s4s5;s1s5;s2s6;s5;s6;s7;s7;s8;s8;s3;s4;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30651.inp" -scrdir="/scratch/" chk=000016042-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 000016042 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 79 79 16 16 12 12 12 12 1 1 1 1 1 1 1 1 78.9183361 78.9183361 15.9949146 15.9949146 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 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 (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| 0.000159 0.000065 0.005234 0.002001 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.771844e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 348.4248370699 98 214 98 31 31 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.84959999999995 AuxInfo=1/0/N:7,8,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)/rA:16BrBrOOCCCCHHHHHHHH/rB:;;;s3;s4s5;s1s5;s2s6;s5;s6;s7;s7;s8;s8;s3;s4;/rC:;;;;;;;;;;;;;;;; 0.000000 7.253708 0.000000 3.310094 4.694223 0.000000 4.695206 3.310422 3.657870 0.000000 2.930249 4.350131 1.465232 2.396833 0.000000 4.349529 2.930701 2.396208 1.465476 1.549557 0.000000 2.037214 5.446680 2.493484 2.825810 1.531197 2.522719 0.000000 5.446312 2.037982 2.824512 2.493082 2.522729 1.531100 3.875045 0.000000 3.064956 4.658079 2.132187 2.630436 1.110210 2.178033 2.165383 2.756140 0.000000 4.656121 3.065085 2.629920 2.132532 2.177580 1.110157 2.755154 2.165520 3.090238 0.000000 2.551193 5.608971 2.733632 3.300082 2.197772 2.835021 1.100827 4.238140 3.099862 2.613326 0.000000 2.566469 5.582920 3.447941 2.499840 2.190811 2.800792 1.097684 4.212743 2.508513 3.149930 1.822318 0.000000 5.582237 2.566753 2.498617 3.447970 2.800912 2.191118 4.212839 1.097687 3.150749 2.509328 4.448718 4.784252 0.000000 5.611023 2.550972 3.300394 2.732768 2.836547 2.198062 4.239641 1.100757 2.616131 3.100116 4.831552 4.449681 1.822464 0.000000 2.767630 5.674096 0.992736 4.388375 2.012376 3.271197 2.632371 3.758687 2.445932 3.512915 2.908164 3.652136 3.413874 4.095642 0.000000 5.674859 2.767487 4.387796 0.992864 3.271615 2.012251 3.759525 2.631866 3.513940 2.445509 4.094276 3.415037 3.651827 2.907056 5.205946 0.000000 C4H8Br2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.84959999999995 AuxInfo=1/0/N:7,8,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)/rA:16BrBrOOCCCCHHHHHHHH/rB:;;;s3;s4s5;s1s5;s2s6;s5;s6;s7;s7;s8;s8;s3;s4;/rC:;;;;;;;;;;;;;;;; 3.9267457 0.2278306 0.2185881 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= 1953 NPrTT= 9207 LenC2= 1937 LenP2D= 7113. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 98 RedAO= T EigKep= 4.24D-03 NBF= 98 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 98 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= 98 98 98 98 98 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 1 1 -333.892905937824 -333.898528959617 -0.005623021793 -334.036109524159 -0.137580564542 -334.035050541261 0.001058982898 -334.038110492172 -0.003059950911 -334.038138020586 -0.000027528414 -334.038139144323 -0.000001123737 -334.038139262887 -0.000000118564 -334.038139271059 -0.000000008172 -334.038139271105 -0.000000000046 -334.038139271196 -0.000000000091 -334.038139271194 0.000000000002 -334.038139271 12 3.147952872504e+02 -1.467932002903e+03 4.706737393118e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=12737010. IVT= 48730 IEndB= 48730 NGot= 939524096 MDV= 927706841 LenX= 927706841 LenY= 927696796 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= 4851 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 16. Will process 17 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523834 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=12727993. 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= 4851 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 4.07D-15 1.96D-09 XBig12= 1.62D+02 7.98D+00. AX will form 51 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 4.07D-15 1.96D-09 XBig12= 2.51D+01 1.15D+00. 48 vectors produced by pass 2 Test12= 4.07D-15 1.96D-09 XBig12= 1.28D-01 6.10D-02. 48 vectors produced by pass 3 Test12= 4.07D-15 1.96D-09 XBig12= 3.67D-05 8.66D-04. 30 vectors produced by pass 4 Test12= 4.07D-15 1.96D-09 XBig12= 1.80D-09 5.46D-06. 3 vectors produced by pass 5 Test12= 4.07D-15 1.96D-09 XBig12= 5.91D-14 3.78D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 228 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 82.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 135.221 8.267 62.978 -9.209 -2.896 49.744 200.141 22.052 102.027 -24.405 -3.668 78.994 (Enter /mnt/data/applications/G09/g09/l716.exe) PT342.100S 2017-04-21T17:28:28.000+02:00 -18.78276 -18.78275 -9.98581 -9.98574 -9.96415 -9.96414 -0.96118 -0.94840 -0.77014 -0.76537 -0.71892 -0.66283 -0.58882 -0.55201 -0.50808 -0.45697 -0.43956 -0.43207 -0.40807 -0.39307 -0.36596 -0.35989 -0.33438 -0.32055 -0.29783 -0.26461 -0.26326 -0.25682 -0.25619 -0.24560 -0.24299 -0.07792 -0.06034 0.01080 0.02679 0.02964 0.04058 0.04423 0.04614 0.05713 0.07209 0.09862 0.11035 0.12533 0.12821 0.13805 0.14608 0.16114 0.17117 0.20289 0.20658 0.21075 0.26452 0.28874 0.29537 0.31344 0.33077 0.34244 0.36589 0.38204 0.38269 0.41216 0.41471 0.44459 0.44756 0.45352 0.46078 0.46858 0.47472 0.55155 0.65246 0.66962 0.68704 0.73956 0.79520 0.82055 0.88572 0.91573 0.92503 0.92508 0.99016 1.00934 1.05712 1.11387 1.15420 1.19868 1.22356 1.32839 1.62824 1.65848 6.24024 6.98708 22.41969 22.53280 22.57837 22.60513 41.47827 41.48449 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Br Br O O C C C C H H H H H H H H -0.027378 -0.027782 -0.456842 -0.456800 -0.025022 -0.024877 -0.708970 -0.708997 0.241538 0.241522 0.289028 0.326519 0.326547 0.289198 0.361172 0.361144 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 Br Br O O C C C C -0.027378 -0.027782 -0.095670 -0.095656 0.216517 0.216644 -0.093422 -0.093252 0.00000 -1.84998569e-03 -4.47820520e-04 -2.23567519e-04 1.35221339e+02 8.26708343e+00 6.29777385e+01 -9.20906789e+00 -2.89557701e+00 4.97444823e+01 -5.8709 -5.0801 -0.0003 -0.0002 0.0003 5.2067 45.5677 62.8086 98.6671 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 45.5676 62.8083 98.6669 106.7236 140.6835 212.9619 232.1296 370.3054 379.1708 393.6223 413.0220 444.6922 507.7585 622.9083 626.6356 825.1797 846.1628 948.7864 975.1846 994.5381 1059.2706 1094.1247 1110.0838 1152.8577 1205.1034 1212.7585 1227.4324 1258.9383 1322.0052 1337.0967 1339.9070 1389.8398 1429.0772 1429.1880 2978.7201 2994.9673 3068.9382 3069.3977 3169.4832 3169.9856 3529.5372 3531.2786 10.2842 5.1165 3.8438 3.9220 28.7374 8.2704 4.4371 1.1391 1.7087 1.4315 3.9166 3.8131 3.1489 4.1800 5.2967 2.1922 2.0724 1.9619 1.7153 2.2515 5.5037 3.5778 1.1010 1.4051 1.1613 1.1710 1.1666 1.1823 1.3306 1.2179 1.2495 1.6078 1.1350 1.1101 1.0829 1.0861 1.0573 1.0573 1.1097 1.1097 1.0657 1.0656 0.0126 0.0119 0.0220 0.0263 0.3351 0.2210 0.1409 0.0920 0.1447 0.1307 0.3936 0.4443 0.4783 0.9556 1.2254 0.8795 0.8743 1.0405 0.9611 1.3121 3.6385 2.5235 0.7993 1.1003 0.9937 1.0148 1.0355 1.1040 1.3702 1.2829 1.3217 1.8298 1.3657 1.3359 5.6613 5.7401 5.8672 5.8687 6.5681 6.5700 7.8219 7.8294 0.5772 3.2828 5.9851 0.0000 0.0000 8.7983 0.0000 1.0669 66.0015 275.8703 0.0449 82.2441 0.0000 36.0725 0.2018 0.0001 19.0113 103.1032 0.0020 0.0001 64.1359 0.0000 67.3085 0.0014 80.8574 36.1753 0.0028 0.0014 51.6631 11.4884 0.0313 0.0001 0.6008 33.4448 0.0174 64.1685 8.6912 7.6001 0.4099 3.1720 8.5304 20.6538 35 35 8 8 6 6 6 6 1 1 1 1 1 1 1 1 0.01 0.04 0.14 0.01 0.04 0.14 -0.04 -0.08 -0.35 -0.04 -0.08 -0.35 0.00 -0.11 -0.25 0.00 -0.11 -0.25 -0.03 -0.05 -0.13 -0.03 -0.05 -0.13 0.04 -0.19 -0.24 0.04 -0.19 -0.24 -0.18 -0.05 -0.13 0.06 -0.06 -0.13 0.06 -0.06 -0.13 -0.18 -0.05 -0.13 -0.02 -0.10 -0.28 -0.02 -0.10 -0.28 -0.01 0.09 -0.01 -0.01 0.09 -0.01 0.00 -0.16 0.16 0.00 -0.16 0.16 0.00 -0.11 0.00 0.00 -0.11 0.00 0.03 -0.18 -0.14 0.03 -0.18 -0.14 -0.03 0.02 -0.01 -0.03 0.02 -0.01 0.02 -0.39 -0.12 0.12 -0.12 -0.34 0.12 -0.12 -0.34 0.02 -0.39 -0.12 0.01 -0.16 0.20 0.01 -0.16 0.20 0.01 -0.05 0.03 0.01 -0.05 0.03 0.04 0.10 0.09 0.04 0.10 0.09 -0.01 0.16 -0.09 -0.01 0.16 -0.09 -0.07 -0.01 -0.21 -0.07 -0.01 -0.20 -0.01 0.30 -0.10 -0.01 0.30 -0.10 -0.13 -0.21 -0.19 -0.12 0.06 -0.39 -0.12 0.06 -0.39 -0.13 -0.21 -0.19 0.06 0.08 0.15 0.06 0.08 0.15 -0.01 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