Gaussian 09 GINC-KIMIK2026 CBGUSER 000282246 EM64L-G09RevD.01 25-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 299.9247 0 1 AuxInfo=1/0/N:7,8,9,10,11,1,2,6,4,5,3/E:(1,2)(3,4)(6,7)(9,10)/CRV:5.3,8.1,9.1,10.1/rA:17BrBrSO1O1O1CCCCC3HHHHHH/rB:;;s3;s3;;s3;s3;s1s7;s2s8;s6s9s10;s7;s7;s8;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19069.inp" -scrdir="/scratch/" chk=000282246.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000282246 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 79 79 32 16 16 16 12 12 12 12 12 1 1 1 1 1 1 78.9183361 78.9183361 31.9720718 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 2 3 3 3 3 6 7 7 7 8 8 8 9 9 10 10 9 10 4 5 7 8 11 9 12 13 10 14 15 11 16 11 17 1.9663 1.9663 1.4419 1.4464 1.776 1.776 1.1958 1.5107 1.1133 1.1171 1.5107 1.1171 1.1133 1.5386 1.1234 1.5386 1.1234 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 7 3 3 3 9 9 12 3 3 3 10 10 14 1 1 1 7 7 11 2 2 2 8 8 11 6 6 9 3 3 3 3 3 3 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 5 7 8 7 8 8 9 12 13 12 13 13 10 14 15 14 15 15 7 11 16 11 16 16 8 11 17 11 17 17 9 10 10 120.9172 108.5069 108.507 107.6876 107.6875 101.8926 110.585 112.0249 110.3399 111.5823 110.268 101.7343 110.5847 110.3401 112.025 110.2682 111.5822 101.7342 110.2569 110.2657 104.413 111.1285 111.0011 109.5765 110.257 110.2653 104.413 111.1283 111.0013 109.5769 123.9978 123.9976 112.0004 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 5 8 8 8 4 4 4 5 5 5 7 7 7 3 3 3 12 12 12 13 13 13 3 3 3 14 14 14 15 15 15 1 1 7 7 16 16 2 2 8 8 17 17 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 9 12 13 9 12 13 9 12 13 10 14 15 10 14 15 10 14 15 1 11 16 1 11 16 1 11 16 2 11 17 2 11 17 2 11 17 6 10 6 10 6 10 6 9 6 9 6 9 168.9745 43.8196 -68.758 -58.5364 176.3086 63.7311 54.6084 -70.5466 176.8759 -168.975 68.7574 -43.8203 58.5359 -63.7317 -176.3093 -54.6089 -176.8765 70.5458 176.2425 -61.1802 61.0364 -58.3523 64.225 -173.5583 53.9329 176.5102 -61.2731 -176.242 61.1814 -61.0358 -53.9322 -176.5089 61.274 58.3529 -64.2238 173.5591 5.6583 -173.6254 -116.914 63.8024 120.0467 -59.2369 -5.6585 173.6251 116.9134 -63.803 -120.047 59.2367 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 102 102 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 15443 LenC2= 3154 LenP2D= 11009. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 132 RedAO= T EigKep= 3.62D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00335 0.00828 0.00853 0.02119 0.02493 0.03812 0.04801 0.04883 0.05019 0.05249 0.05940 0.06191 0.06889 0.07271 0.07606 0.07866 0.09185 0.09477 0.09736 0.10103 0.10667 0.11920 0.14359 0.14893 0.15360 0.16717 0.18534 0.18819 0.19581 0.22320 0.25000 0.26983 0.28409 0.29429 0.29985 0.30744 0.31217 0.31519 0.31860 0.31950 0.32253 0.32281 0.56318 0.93985 1.04062 RFO step: Lambda=-1.73879525D-07. 1 2 0.00026185 0.00000006 0.00000066 0.00000066 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 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 3.81601 3.81601 3.07637 3.09846 3.71588 3.71589 2.34716 2.88872 2.08030 2.07868 2.88871 2.07868 2.08030 2.93613 2.08879 2.93613 2.08879 2.14473 1.92778 1.92779 1.84397 1.84397 1.72837 1.87969 1.83679 1.80515 2.00241 1.97051 1.95117 1.87968 1.80516 1.83679 1.97052 2.00242 1.95117 1.87378 1.94299 1.83233 1.97180 1.91666 1.92066 1.87379 1.94299 1.83233 1.97179 1.91665 1.92066 2.16152 2.16152 1.96014 2.96176 0.81807 -1.23146 -0.96640 -3.11009 1.12356 0.93881 -1.20489 3.02877 -2.96177 1.23145 -0.81808 0.96638 -1.12358 3.11008 -0.93882 -3.02878 1.20487 3.02812 -1.10622 1.04516 -1.21665 0.93219 3.08357 1.04644 -3.08790 -0.93653 -3.02809 1.10625 -1.04512 -1.04641 3.08794 0.93656 1.21669 -0.93215 -3.08353 0.16310 -2.98203 -1.94686 1.19120 2.18716 -0.95797 -0.16312 2.98201 1.94684 -1.19122 -2.18719 0.95794 -0.00002 -0.00002 -0.00028 -0.00009 0.00006 0.00006 0.00009 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00004 0.00001 -0.00004 0.00001 -0.00003 0.00001 0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00003 0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00002 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00014 -0.00014 -0.00050 -0.00026 0.00009 0.00009 0.00007 0.00022 0.00001 0.00002 0.00022 0.00002 0.00001 -0.00005 -0.00002 -0.00005 -0.00002 -0.00042 0.00017 0.00017 0.00010 0.00010 -0.00005 0.00003 0.00014 0.00004 -0.00018 -0.00011 0.00013 0.00003 0.00004 0.00014 -0.00011 -0.00018 0.00013 -0.00005 0.00001 0.00020 -0.00029 0.00015 0.00001 -0.00005 0.00001 0.00020 -0.00029 0.00015 0.00001 -0.00006 -0.00006 0.00013 0.00026 0.00038 0.00017 -0.00008 0.00004 -0.00018 0.00003 0.00015 -0.00007 -0.00026 -0.00017 -0.00038 0.00008 0.00018 -0.00004 -0.00003 0.00007 -0.00015 0.00014 -0.00006 -0.00014 0.00023 0.00003 -0.00005 0.00014 -0.00007 -0.00015 -0.00014 0.00006 0.00014 -0.00014 0.00007 0.00015 -0.00023 -0.00003 0.00005 0.00050 0.00012 0.00076 0.00038 0.00077 0.00039 -0.00050 -0.00012 -0.00076 -0.00038 -0.00077 -0.00039 -0.00008 -0.00008 -0.00015 0.00000 0.00025 0.00025 0.00006 -0.00014 -0.00003 -0.00002 -0.00014 -0.00002 -0.00003 -0.00006 0.00002 -0.00006 0.00002 -0.00004 0.00001 0.00001 0.00000 0.00000 0.00005 -0.00015 0.00000 -0.00004 -0.00003 0.00001 0.00019 -0.00015 -0.00004 0.00000 0.00001 -0.00003 0.00019 -0.00004 0.00008 -0.00007 0.00010 -0.00021 0.00012 -0.00004 0.00008 -0.00007 0.00010 -0.00021 0.00012 -0.00004 -0.00004 0.00008 0.00008 0.00019 0.00001 0.00003 0.00014 -0.00005 0.00004 0.00016 -0.00003 -0.00008 -0.00001 -0.00019 -0.00003 0.00005 -0.00014 -0.00004 0.00003 -0.00016 -0.00011 0.00003 0.00010 -0.00023 -0.00009 -0.00002 0.00002 0.00016 0.00024 0.00011 -0.00003 -0.00010 -0.00002 -0.00016 -0.00024 0.00023 0.00009 0.00002 0.00005 0.00004 -0.00003 -0.00003 0.00008 0.00008 -0.00005 -0.00004 0.00003 0.00003 -0.00008 -0.00008 -0.00022 -0.00022 -0.00065 -0.00026 0.00034 0.00034 0.00013 0.00009 -0.00002 0.00000 0.00009 0.00000 -0.00002 -0.00012 0.00000 -0.00012 0.00000 -0.00046 0.00018 0.00018 0.00009 0.00009 0.00000 -0.00012 0.00014 0.00000 -0.00021 -0.00010 0.00031 -0.00012 0.00000 0.00014 -0.00010 -0.00021 0.00031 -0.00009 0.00009 0.00013 -0.00019 -0.00006 0.00013 -0.00009 0.00009 0.00013 -0.00019 -0.00006 0.00013 -0.00011 -0.00011 0.00021 0.00034 0.00057 0.00017 -0.00005 0.00018 -0.00022 0.00007 0.00030 -0.00010 -0.00034 -0.00017 -0.00057 0.00005 0.00022 -0.00018 -0.00007 0.00010 -0.00030 0.00003 -0.00003 -0.00004 0.00000 -0.00006 -0.00007 0.00016 0.00010 0.00009 -0.00003 0.00003 0.00004 -0.00016 -0.00010 -0.00009 0.00000 0.00006 0.00007 0.00055 0.00017 0.00073 0.00035 0.00085 0.00046 -0.00055 -0.00017 -0.00073 -0.00035 -0.00085 -0.00046 3.81579 3.81579 3.07572 3.09820 3.71622 3.71623 2.34729 2.88881 2.08027 2.07867 2.88880 2.07867 2.08027 2.93601 2.08879 2.93601 2.08879 2.14426 1.92796 1.92797 1.84406 1.84406 1.72838 1.87957 1.83692 1.80515 2.00220 1.97041 1.95148 1.87956 1.80515 1.83692 1.97041 2.00221 1.95148 1.87369 1.94309 1.83246 1.97161 1.91659 1.92079 1.87370 1.94309 1.83246 1.97160 1.91659 1.92079 2.16141 2.16141 1.96035 2.96210 0.81864 -1.23129 -0.96645 -3.10992 1.12334 0.93888 -1.20458 3.02867 -2.96211 1.23128 -0.81866 0.96644 -1.12335 3.10990 -0.93889 -3.02868 1.20457 3.02816 -1.10625 1.04512 -1.21665 0.93213 3.08350 1.04660 -3.08781 -0.93644 -3.02813 1.10628 -1.04508 -1.04657 3.08784 0.93647 1.21668 -0.93209 -3.08346 0.16365 -2.98186 -1.94613 1.19154 2.18801 -0.95750 -0.16367 2.98184 1.94611 -1.19157 -2.18804 0.95747 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000282 0.000034 0.001268 0.000262 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.528047e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 2 3 3 3 3 6 7 7 7 8 8 8 9 9 10 10 9 10 4 5 7 8 11 9 12 13 10 14 15 11 16 11 17 2.0193 2.0193 1.6279 1.6396 1.9664 1.9664 1.2421 1.5286 1.1008 1.1 1.5286 1.1 1.1008 1.5537 1.1053 1.5537 1.1053 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-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|-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 4 4 4 5 5 7 3 3 3 9 9 12 3 3 3 10 10 14 1 1 1 7 7 11 2 2 2 8 8 11 6 6 9 3 3 3 3 3 3 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 5 7 8 7 8 8 9 12 13 12 13 13 10 14 15 14 15 15 7 11 16 11 16 16 8 11 17 11 17 17 9 10 10 122.8837 110.4536 110.454 105.6517 105.6517 99.0284 107.6983 105.2402 103.4277 114.7298 112.9021 111.7935 107.6976 103.4278 105.2402 112.9022 114.73 111.7936 107.3599 111.3252 104.9847 112.9757 109.8163 110.0455 107.36 111.3254 104.9848 112.9751 109.8162 110.0459 123.846 123.8459 112.3078 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 5 5 5 8 8 8 4 4 4 5 5 5 7 7 7 3 3 3 12 12 12 13 13 13 3 3 3 14 14 14 15 15 15 1 1 7 7 16 16 2 2 8 8 17 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 9 12 13 9 12 13 9 12 13 10 14 15 10 14 15 10 14 15 1 11 16 1 11 16 1 11 16 2 11 17 2 11 17 2 11 17 6 10 6 10 6 10 6 9 6 9 6 169.6964 46.8718 -70.5576 -55.3707 -178.1952 64.3754 53.7896 -69.035 173.5356 -169.6971 70.557 -46.8726 55.3697 -64.3762 178.1942 -53.7905 -173.5365 69.034 173.4988 -63.3818 59.8831 -69.7088 53.4106 176.6756 59.9566 -176.9239 -53.659 -173.4969 63.3837 -59.8812 -59.9549 176.9257 53.6608 69.7109 -53.4084 -176.6733 9.3448 -170.8577 -111.5469 68.2505 125.3152 -54.8874 -9.3459 170.8567 111.5457 -68.2517 -125.3167 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 299.9247 AuxInfo=1/0/N:7,8,9,10,11,1,2,6,4,5,3/E:(1,2)(3,4)(6,7)(9,10)/CRV:5.3,8.1,9.1,10.1/rA:17BrBrSO1O1O1CCCCC3HHHHHH/rB:;;s3;s3;;s3;s3;s1s7;s2s8;s6s9s10;s7;s7;s8;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;; 0.000000 5.730650 0.000000 4.496394 4.496385 0.000000 5.480657 5.480654 1.441866 0.000000 4.874223 4.874204 1.446437 2.512824 0.000000 3.014704 3.014682 4.230563 5.314731 4.842166 0.000000 2.864538 4.900268 1.776009 2.618943 2.609095 3.435969 0.000000 4.900271 2.864533 1.776009 2.618943 2.609094 3.435956 2.758339 0.000000 1.966321 4.299560 2.706118 3.912789 3.067344 2.419712 1.510694 3.052734 0.000000 4.299570 1.966315 2.706112 3.912786 3.067333 2.419706 3.052733 1.510694 2.551168 0.000000 2.886117 2.886102 3.123824 4.326624 3.647626 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-0.01521 0.00450 -0.02115 0.00377 -0.00294 0.00107 -0.00001 0.02296 -0.01016 -0.02502 0.01426 -0.01016 -0.01822 0.03252 -0.01598 0.02733 0.01106 0.03125 0.05246 -0.00663 -0.04414 0.07632 -0.05747 0.04828 -0.07027 0.07156 0.01702 -0.10569 0.09757 -0.01058 0.03824 -0.23417 0.15815 0.05844 0.15725 0.36957 0.43155 0.07733 0.15019 -0.49616 -0.06629 -0.18098 0.26509 0.01952 -0.46004 -0.51307 -0.17342 0.35244 0.25476 -1.01002 1.08448 -0.96310 0.62103 -1.38210 0.37273 -0.05863 -0.54642 -0.00808 -0.05029 0.07218 -0.78599 -1.13733 -0.97405 -0.26556 -0.51851 -0.62273 0.88360 -0.57488 -0.79511 0.04296 -0.18176 -0.30429 0.31839 0.02141 -0.88575 -0.09011 -0.46609 -0.01282 0.33934 0.12720 -0.54831 0.28226 -0.74114 0.26707 -0.12837 0.39730 -1.88322 0.62137 0.68212 -0.53602 -0.69918 0.52254 -1.99604 -1.61262 -0.15147 -0.83056 -2.15897 -1.38515 0.84263 0.28260 -0.21387 -0.26512 0.11039 -0.17233 -0.26622 0.06612 0.00241 0.05236 -0.03838 -0.10773 -0.09348 0.09515 -0.05865 0.11051 -0.00497 0.00543 0.04545 0.00948 -0.00002 0.00001 0.00002 -0.00002 -0.00024 -0.00003 -0.00023 -0.00019 -0.00016 -0.00028 -0.00014 -0.00001 0.00019 0.00208 0.00429 -0.00164 0.04297 0.04363 0.01832 0.01187 -0.05097 -0.08123 0.00167 -0.13026 -0.06749 0.09923 -0.02211 0.05756 -0.03275 -0.07183 -0.00596 0.02386 -0.10989 -0.00137 0.07202 0.13176 -0.00445 -0.00767 0.04677 0.00938 0.00419 -0.05529 -0.05345 -0.00056 -0.04224 -0.07463 0.03213 0.00801 0.03807 0.03957 0.00330 -0.01960 -0.00237 0.06220 -0.00354 0.02084 0.00482 0.01108 -0.05001 -0.05118 0.02765 -0.00179 -0.01205 0.11704 0.01986 0.07230 0.02261 0.05457 0.01556 -0.00898 -0.04240 0.00026 0.04566 0.04823 0.07742 -0.13193 -0.00671 0.04554 -0.04222 -0.01104 0.11281 0.02588 -0.02356 0.02305 -0.04041 -0.00172 0.06194 -0.00925 -0.10930 -0.01337 -0.04558 -0.14148 -0.03177 -0.05988 0.09906 -0.00106 0.14892 -0.15882 0.00844 -0.01993 -0.10305 -0.07859 0.01998 0.06329 0.17971 0.26609 -0.44752 0.25906 0.15989 -0.02679 0.96908 -0.77510 0.04783 0.55451 -0.03415 0.00432 0.01529 -0.00351 -0.02360 0.01766 0.10148 -0.00959 -0.04093 0.01758 -0.00588 -0.00058 0.00205 -0.00832 -0.00024 -0.00085 0.00102 0.00394 -0.00004 0.00011 -0.00016 -0.00056 -0.00024 -0.00293 0.00290 -0.00004 0.00150 -0.00026 -0.00059 0.00155 -0.00246 0.00414 -0.01521 0.00450 -0.02115 -0.00376 -0.00294 -0.00107 -0.00001 -0.02296 -0.01016 -0.02502 -0.01425 0.01016 -0.01822 0.03252 -0.01598 -0.02733 0.01106 0.03126 -0.05246 -0.00663 0.04414 0.07632 -0.05748 -0.04828 0.07028 0.07155 0.01702 -0.10569 -0.09758 0.01059 -0.03824 -0.23417 0.15815 -0.05844 0.15725 0.36956 0.43155 -0.07734 0.15012 0.49615 -0.06649 0.18098 0.26506 -0.01956 -0.46003 -0.51307 0.17337 -0.35242 0.25471 1.01004 1.08451 0.96308 0.62100 1.38213 0.37284 0.05865 -0.54641 -0.00808 0.05026 0.07221 0.78598 -1.13731 -0.97408 0.26557 -0.51852 0.62273 0.88362 0.57487 -0.79513 -0.04295 -0.18176 0.30427 0.31841 -0.02137 -0.88576 -0.09010 0.46608 -0.01285 0.33936 0.12720 -0.54835 0.28227 0.74111 0.26702 0.12840 0.39737 1.88322 0.62128 0.68225 0.53597 -0.69912 -0.52253 1.99589 -1.61283 -0.15147 0.83045 -2.15895 1.38534 0.84264 -0.28257 -0.21389 -0.26514 0.11039 -0.17232 0.26623 0.06612 0.00242 0.05236 0.03839 -0.10773 0.09347 0.09515 -0.05865 -0.11051 -0.00497 0.00543 0.04545 0.00948 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 3 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 1.21605 0.77196 1.23042 1.05148 1.36405 0.40097 0.26845 0.51429 0.02209 0.02187 0.02354 1.21605 0.77196 1.23045 1.05139 1.36411 0.40098 0.26837 0.51434 0.02209 0.02187 0.02355 0.74090 1.22758 0.97454 1.00708 1.15093 0.40038 1.80007 1.80020 1.80075 0.20819 0.20829 0.20699 0.74830 0.75804 0.76344 0.37514 0.48078 0.18115 1.13253 0.85904 0.95599 1.03614 1.07149 1.24019 1.10083 0.33328 0.46782 0.37262 1.13253 0.85908 0.95351 1.03346 1.21473 1.24503 0.95390 0.45886 0.47876 0.25606 1.13252 0.85908 0.98643 0.83640 1.06954 1.36183 0.95652 0.18458 0.39301 0.28470 1.17416 0.81405 0.71853 0.74511 0.86942 0.90736 0.95388 0.05980 0.19551 0.20205 1.17416 0.81405 0.71853 0.74511 0.86942 0.90733 0.95391 0.05981 0.19545 0.20211 1.17440 0.81401 0.71238 0.81960 0.85102 0.79135 0.94818 0.12337 0.11844 0.29421 1.17440 0.81401 0.71238 0.81960 0.85102 0.79132 0.94820 0.12337 0.11847 0.29419 1.17456 0.81381 0.79126 0.27208 0.85421 0.91452 0.72021 0.05599 -0.05905 0.08561 0.49332 0.19856 0.49212 0.16342 0.49212 0.16342 0.49332 0.19856 0.49371 0.14867 0.49371 0.14867 -0.8350 -0.0001 -0.2025 0.8592 -114.0963 -86.2075 -93.0291 -0.0015 -3.2658 -0.0016 -16.3186 11.5701 4.7485 -0.0015 -3.2658 -0.0016 15.3127 0.0222 -10.5093 23.6947 0.0123 8.7941 0.0425 0.0098 -6.8200 -0.0047 -1797.7502 -1806.8580 -266.0074 0.0017 33.6062 0.0083 0.1762 -0.0299 0.1958 -531.8354 -357.4488 -360.6219 0.0413 11.9950 -0.0052 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 299.9247 AuxInfo=1/0/N:7,8,9,10,11,1,2,6,4,5,3/E:(1,2)(3,4)(6,7)(9,10)/CRV:5.3,8.1,9.1,10.1/rA:17BrBrSO1O1O1CCCCC3HHHHHH/rB:;;s3;s3;;s3;s3;s1s7;s2s8;s6s9s10;s7;s7;s8;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;; 0.000000 5.869457 0.000000 4.673936 4.673929 0.000000 5.831936 5.831945 1.627942 0.000000 5.029453 5.029419 1.639636 2.870025 0.000000 3.106895 3.106899 4.397750 5.646549 5.037244 0.000000 2.873426 5.080626 1.966359 2.958720 2.880041 3.491334 0.000000 5.080615 2.873425 1.966363 2.958729 2.880045 3.491315 2.991100 0.000000 2.019344 4.384749 2.833887 4.221145 3.202647 2.471133 1.528644 3.171179 0.000000 4.384749 2.019344 2.833877 4.221143 3.202627 2.471132 3.171178 1.528642 2.580865 0.000000 2.962065 2.962067 3.259301 4.641813 3.795848 1.242063 2.570027 2.570017 1.553733 1.553733 0.000000 3.177219 5.228602 2.493283 3.036129 3.775281 3.479817 1.100846 3.162139 2.226338 3.541003 2.842239 0.000000 3.055422 6.105321 2.465989 3.189476 3.045335 4.443632 1.099988 3.930394 2.203510 4.140129 3.540867 1.822354 0.000000 6.105321 3.055407 2.465994 3.189483 3.045348 4.443612 3.930395 1.099988 4.140139 2.203509 3.540861 4.159961 4.760132 0.000000 5.228557 3.177242 2.493287 3.036145 3.775284 3.479781 3.162130 1.100846 3.540983 2.226339 2.842213 2.937793 4.159957 1.822355 0.000000 2.540428 4.625026 2.981848 4.503440 2.741549 3.204410 2.168905 3.509452 1.105341 2.791024 2.193902 3.121723 2.508953 4.290578 4.149883 0.000000 4.625034 2.540429 2.981813 4.503411 2.741499 3.204420 3.509425 2.168901 2.791017 1.105341 2.193906 4.149878 4.290535 2.508961 3.121721 2.544890 0.000000 0.5382067 0.3251073 0.2170279 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= 131 131 131 131 131 MxSgAt= 17 MxSgA2= 17. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 15443 LenC2= 3137 LenP2D= 10800. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 132 RedAO= T EigKep= 3.53D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 131 131 131 131 131 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 1 1 -843.320372876037 -843.106856348599 0.213516527438 -843.627941069444 -0.521084720845 -843.652559299686 -0.024618230243 -843.754051295152 -0.101491995465 -843.767369945615 -0.013318650463 -843.769694265215 -0.002324319600 -843.769864455204 -0.000170189989 -843.769868912256 -0.000004457053 -843.769869464497 -0.000000552241 -843.769869876553 -0.000000412056 -843.769869882027 -0.000000005474 -843.769869882776 -0.000000000749 -843.769869882790 -0.000000000015 -843.769869882812 -0.000000000021 -843.769869883 15 8.248266370930e+02 -3.429733610747e+03 1.034818820288e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779723. IVT= 72440 IEndB= 72440 NGot= 939524096 MDV= 900920626 LenX= 900920626 LenY= 900902761 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -3.28497283e-01 -2.58142244e-05 -7.96684393e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 35 16 8 8 8 6 6 6 6 6 1 1 1 1 1 1 -0.006720469 0.014032571 -0.002584515 -0.006720760 -0.014036765 -0.002577825 -0.102765231 -0.000015337 -0.052432027 0.152258765 -0.000025519 -0.127967565 0.030542001 0.000045840 0.193429121 -0.068178553 -0.000009532 -0.033592705 -0.026889538 0.062338855 -0.022978757 -0.026884960 -0.062349965 -0.022950382 -0.003698865 -0.002224906 0.020647273 -0.003698641 0.002233732 0.020646010 0.053249850 0.000011277 0.032264162 0.001302100 -0.011139234 0.004044631 0.003057824 -0.012216513 0.005700849 0.003057216 0.012219490 0.005695478 0.001301717 0.011141103 0.004039837 0.000393952 -0.001923481 -0.010691552 0.000393592 0.001918385 -0.010692031 0.193429121 0.047161319 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -843.856642241467 -843.856659049430 -0.000016807963 -843.856648193852 0.000010855578 -843.856659959481 -0.000011765629 -843.856660357263 -0.000000397782 -843.856660447859 -0.000000090595 -843.856660452243 -0.000000004384 -843.856660452562 -0.000000000320 -843.856660452584 -0.000000000022 -843.856660452579 0.000000000005 -843.856660453 10 8.231329255510e+02 -3.354477984504e+03 9.987338081544e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779723. IVT= 72440 IEndB= 72440 NGot= 939524096 MDV= 900920626 LenX= 900920626 LenY= 900902761 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= 8778 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.314357 -18.822514 -18.794739 -18.789198 -10.058379 -10.020705 -10.020689 -9.996255 -9.996246 -7.907248 -5.927282 -5.925269 -5.923923 -1.023067 -0.992969 -0.904496 -0.831594 -0.807260 -0.756110 -0.729226 -0.702169 -0.621275 -0.613110 -0.542103 -0.503362 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2.662239 2.692927 2.658969 3.321643 2.799245 4.926869 4.781769 5.099040 13.844294 13.782537 13.886247 5.066049 3.371190 27.779248 57.412967 57.409197 57.368216 57.400124 57.378057 105.857499 105.855449 105.844545 495.316558 8.231329255510D+02 PT959.100S 2018-04-25T03:19:20.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Br Br S O O O C C C C C H H H H H H 0.114835 0.114838 1.167256 -0.569931 -0.585915 -0.064597 -0.639885 -0.639885 -0.646951 -0.646958 0.376806 0.308125 0.344455 0.344456 0.308125 0.357611 0.357614 0.00000 -10.02070 -10.02069 -9.99625 -9.99625 -7.90725 -5.92728 -5.92527 -5.92392 -1.02307 -0.99297 -0.90450 -0.83159 -0.80726 -0.75611 -0.72923 -0.70217 -0.62127 -0.61311 -0.54210 -0.50336 -0.48163 -0.47830 -0.46737 -0.44685 -0.43048 -0.42398 -0.41182 -0.40744 -0.38195 -0.37596 -0.37588 -0.28780 -0.28416 -0.27964 -0.27434 -0.26987 -0.26777 -0.26402 -0.26327 -0.25373 -0.14021 -0.12476 -0.09560 -0.08917 -0.05368 -0.03358 -0.01026 0.00446 0.02190 0.02957 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3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 3 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 1.21795 0.76978 1.22218 1.04039 1.36963 0.40905 0.27410 0.52575 0.02177 0.02124 0.02390 1.21795 0.76978 1.22221 1.04032 1.36967 0.40907 0.27405 0.52578 0.02177 0.02123 0.02391 0.74106 1.22735 0.97791 1.00569 1.13790 0.59600 1.79666 1.79825 1.79635 0.20936 0.20995 0.20802 0.69287 0.70712 0.70392 0.42823 0.54391 0.26931 1.13291 0.85886 0.98289 1.02431 0.98102 1.23086 1.03561 0.36196 0.50598 0.40831 1.13288 0.85892 0.97778 1.02457 1.22092 1.23842 0.79451 0.50989 0.51991 0.27642 1.13261 0.85901 0.98975 0.85989 1.04091 1.36220 0.94545 0.20534 0.40797 0.29344 1.17442 0.81402 0.72826 0.75994 0.82301 0.84935 0.94410 0.06415 0.20720 0.20785 1.17442 0.81402 0.72826 0.75994 0.82302 0.84930 0.94414 0.06416 0.20713 0.20790 1.17447 0.81402 0.71832 0.81018 0.83226 0.77402 0.95520 0.12409 0.12731 0.26531 1.17447 0.81402 0.71832 0.81018 0.83227 0.77400 0.95521 0.12409 0.12734 0.26528 1.17466 0.81384 0.79271 0.31794 0.83477 0.90007 0.70693 0.04832 -0.06506 0.09815 0.50203 0.19332 0.50133 0.16826 0.50133 0.16826 0.50203 0.19332 0.49977 0.14922 0.49977 0.14922 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Br Br S O O O C C C C C H H H H H H 0.104245 0.104245 0.950146 -0.522721 -0.554207 -0.096573 -0.572293 -0.572292 -0.595176 -0.595177 0.377660 0.304649 0.330406 0.330407 0.304649 0.351016 0.351016 0.00000 -3.95633478e-01 -4.12861335e-05 -1.81058383e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0056 -0.0001 -0.4602 1.1059 -116.0657 -86.1569 -93.8194 -0.0017 -3.7675 -0.0017 -17.3850 12.5238 4.8613 -0.0017 -3.7675 -0.0017 10.3406 0.0223 -17.8905 22.6910 0.0125 7.7559 -0.1664 0.0087 -7.2594 -0.0043 -1980.9671 -1891.4057 -301.9224 0.0027 46.3708 0.0102 0.1824 11.0377 0.2109 -568.4635 -393.7294 -385.8090 0.0430 14.7256 -0.0042 0 -843.8566605 4.154E-9 6.627E-5 -12.9253313,9.3111044,3.6142269,-0.0012268,-2.8010746,-0.0012929 C01 [X(C5H6Br2O3S1)] -0.3956335 -0.0000413 -0.1810584 @ 0.000018828 -0.000012907 0.000006062 0.000018791 0.000012943 0.000006219 0.000237268 0.000000003 -0.000067859 -0.000206501 -0.000000023 0.000184695 0.000028699 0.000000018 -0.000101988 -0.000078491 -0.000000018 -0.000033402 -0.000006952 0.000078128 -0.000054993 -0.000007011 -0.000078214 -0.000054877 -0.000058003 -0.000017413 -0.000034066 -0.000057976 0.000017427 -0.000034008 0.000152405 0.000000050 0.000109211 -0.000027563 -0.000013449 0.000008099 -0.000006765 -0.000005357 0.000020090 -0.000006785 0.000005352 0.000020219 -0.000027578 0.000013364 0.000008175 0.000013827 0.000000265 0.000009174 0.000013808 -0.000000170 0.000009249 299.9247 AuxInfo=1/0/N:7,8,9,10,11,1,2,6,4,5,3/E:(1,2)(3,4)(6,7)(9,10)/CRV:5.3,8.1,9.1,10.1/rA:17BrBrSO1O1O1CCCCC3HHHHHH/rB:;;s3;s3;;s3;s3;s1s7;s2s8;s6s9s10;s7;s7;s8;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000282246 EM64L-G09RevD.01 25-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C5H6Br2O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 299.9247 0 1 AuxInfo=1/0/N:7,8,9,10,11,1,2,6,4,5,3/E:(1,2)(3,4)(6,7)(9,10)/CRV:5.3,8.1,9.1,10.1/rA:17BrBrSO1O1O1CCCCC3HHHHHH/rB:;;s3;s3;;s3;s3;s1s7;s2s8;s6s9s10;s7;s7;s8;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19606.inp" -scrdir="/scratch/" chk=000282246-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 000282246 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 79 79 32 16 16 16 12 12 12 12 12 1 1 1 1 1 1 78.9183361 78.9183361 31.9720718 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000224 0.000066 0.020240 0.004465 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.339128e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 688.7546006722 132 290 132 45 45 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 299.9247 AuxInfo=1/0/N:7,8,9,10,11,1,2,6,4,5,3/E:(1,2)(3,4)(6,7)(9,10)/CRV:5.3,8.1,9.1,10.1/rA:17BrBrSO1O1O1CCCCC3HHHHHH/rB:;;s3;s3;;s3;s3;s1s7;s2s8;s6s9s10;s7;s7;s8;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;; 0.000000 5.869457 0.000000 4.673935 4.673928 0.000000 5.831936 5.831945 1.627942 0.000000 5.029453 5.029418 1.639636 2.870025 0.000000 3.106895 3.106899 4.397750 5.646549 5.037244 0.000000 2.873426 5.080626 1.966359 2.958720 2.880041 3.491335 0.000000 5.080615 2.873424 1.966363 2.958729 2.880045 3.491315 2.991100 0.000000 2.019344 4.384749 2.833887 4.221145 3.202647 2.471133 1.528645 3.171180 0.000000 4.384750 2.019343 2.833877 4.221142 3.202627 2.471132 3.171179 1.528642 2.580865 0.000000 2.962065 2.962067 3.259301 4.641812 3.795848 1.242064 2.570027 2.570017 1.553733 1.553733 0.000000 3.177219 5.228602 2.493283 3.036129 3.775281 3.479817 1.100846 3.162139 2.226339 3.541003 2.842238 0.000000 3.055422 6.105321 2.465989 3.189476 3.045335 4.443632 1.099988 3.930394 2.203510 4.140129 3.540867 1.822354 0.000000 6.105321 3.055407 2.465994 3.189483 3.045348 4.443612 3.930395 1.099988 4.140139 2.203509 3.540860 4.159961 4.760131 0.000000 5.228557 3.177242 2.493288 3.036146 3.775285 3.479781 3.162130 1.100847 3.540983 2.226339 2.842213 2.937793 4.159957 1.822355 0.000000 2.540428 4.625026 2.981848 4.503439 2.741549 3.204411 2.168906 3.509453 1.105341 2.791024 2.193902 3.121723 2.508952 4.290578 4.149884 0.000000 4.625034 2.540429 2.981812 4.503411 2.741499 3.204420 3.509426 2.168901 2.791017 1.105341 2.193905 4.149878 4.290534 2.508961 3.121722 2.544890 0.000000 C5H6Br2O3S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 299.9247 AuxInfo=1/0/N:7,8,9,10,11,1,2,6,4,5,3/E:(1,2)(3,4)(6,7)(9,10)/CRV:5.3,8.1,9.1,10.1/rA:17BrBrSO1O1O1CCCCC3HHHHHH/rB:;;s3;s3;;s3;s3;s1s7;s2s8;s6s9s10;s7;s7;s8;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;; 0.5382069 0.3251073 0.2170279 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= 3240 NPrTT= 15443 LenC2= 3137 LenP2D= 10800. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 132 RedAO= T EigKep= 3.53D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 131 131 131 131 131 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 1 1 -843.353204046262 -842.383634681115 0.969569365148 -843.185416380999 -0.801781699884 -843.026203606165 0.159212774834 -843.810172926518 -0.783969320353 -843.770456854829 0.039716071689 -843.844434821293 -0.073977966464 -843.855503957172 -0.011069135879 -843.856601422196 -0.001097465024 -843.856647651788 -0.000046229592 -843.856652268717 -0.000004616929 -843.856653150580 -0.000000881863 -843.856653343174 -0.000000192594 -843.856653350811 -0.000000007637 -843.856653351563 -0.000000000752 -843.856653351568 -0.000000000005 -843.856653351577 -0.000000000009 -843.856653352 17 8.231328558577e+02 -3.354477888002e+03 9.987337781203e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=39779935. IVT= 72652 IEndB= 72652 NGot= 939524096 MDV= 900920414 LenX= 900920414 LenY= 900902549 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523790 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=39712640. 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 53 vectors produced by pass 0 Test12= 7.25D-15 1.85D-09 XBig12= 3.33D+02 8.84D+00. AX will form 53 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 7.25D-15 1.85D-09 XBig12= 1.88D+02 3.52D+00. 51 vectors produced by pass 2 Test12= 7.25D-15 1.85D-09 XBig12= 1.50D+00 2.03D-01. 51 vectors produced by pass 3 Test12= 7.25D-15 1.85D-09 XBig12= 4.47D-03 1.27D-02. 47 vectors produced by pass 4 Test12= 7.25D-15 1.85D-09 XBig12= 1.80D-06 2.01D-04. 10 vectors produced by pass 5 Test12= 7.25D-15 1.85D-09 XBig12= 1.59D-10 1.37D-06. 2 vectors produced by pass 6 Test12= 7.25D-15 1.85D-09 XBig12= 1.76D-14 2.53D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 265 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 125.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 154.568 0.001 141.497 0.004 -0.163 79.014 269.683 -0.001 304.509 0.001 -2.409 198.922 (Enter /mnt/data/applications/G09/g09/l716.exe) PT613.500S 2018-04-25T03:21:59.000+02:00 -88.31436 -18.82251 -18.79474 -18.78920 -10.05838 -10.02071 -10.02069 -9.99626 -9.99625 -7.90725 -5.92728 -5.92527 -5.92392 -1.02307 -0.99297 -0.90450 -0.83160 -0.80726 -0.75611 -0.72923 -0.70217 -0.62128 -0.61311 -0.54211 -0.50336 -0.48163 -0.47830 -0.46737 -0.44685 -0.43049 -0.42398 -0.41182 -0.40744 -0.38195 -0.37596 -0.37588 -0.28779 -0.28416 -0.27964 -0.27434 -0.26987 -0.26777 -0.26403 -0.26327 -0.25373 -0.14022 -0.12476 -0.09561 -0.08917 -0.05367 -0.03358 -0.01025 0.00445 0.02190 0.02957 0.03361 0.03672 0.04485 0.07149 0.07840 0.08692 0.10052 0.10678 0.13025 0.13978 0.15475 0.15970 0.20266 0.20770 0.23003 0.23126 0.25666 0.28039 0.29224 0.30849 0.32005 0.33172 0.33246 0.35824 0.37163 0.37995 0.40105 0.40837 0.41295 0.43515 0.43946 0.44887 0.45739 0.46101 0.47255 0.55272 0.56384 0.57811 0.61842 0.67097 0.69993 0.71063 0.72295 0.73173 0.77542 0.79831 0.80181 0.83353 0.83831 0.90662 0.92312 0.94394 0.96792 1.07461 1.10888 1.11334 1.12835 1.20674 1.24077 1.35530 1.43420 1.62283 5.05604 5.07700 5.09039 6.22502 7.28924 7.39738 22.33172 22.47119 22.52886 22.53406 22.58834 41.38983 41.40007 41.47428 191.54065 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Br Br S O O O C C C C C H H H H H H 0.104245 0.104245 0.950269 -0.522725 -0.554232 -0.096580 -0.572308 -0.572307 -0.595254 -0.595254 0.377677 0.304655 0.330402 0.330403 0.304654 0.351055 0.351056 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Br Br S O O O C C C C C 0.104245 0.104245 0.950269 -0.522725 -0.554232 -0.096580 0.062749 0.062750 -0.244199 -0.244199 0.377677 0.00000 -1.57739957e-05 -3.89162561e-01 -1.94679120e-01 1.54568467e+02 1.16337789e-03 1.41496944e+02 3.53827315e-03 -1.62650633e-01 7.90136571e+01 -10.2869 -8.4425 -1.0188 -0.0009 0.0005 0.0008 48.6944 68.0092 81.7287 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 48.6411 67.9885 81.7276 108.4600 137.7990 181.4587 184.4503 211.7587 235.4698 252.5730 282.3300 303.1852 336.1100 382.2741 513.0167 542.0257 578.2869 644.9713 679.1644 742.4076 758.2679 791.9858 865.7352 927.2368 970.1693 980.8254 1044.4000 1066.8515 1070.6989 1118.8348 1162.6818 1188.3819 1223.3316 1235.0221 1288.6976 1305.8134 1417.9584 1421.5581 1668.6242 3042.3250 3050.2609 3061.2364 3063.5195 3158.2812 3160.5066 15.6282 5.4343 9.3759 20.6504 19.3273 12.4828 5.2531 12.6916 8.3872 2.5904 6.7307 8.0145 3.7442 13.3791 6.2311 8.7437 4.6696 5.3492 4.7729 4.5153 2.9223 11.8366 1.5768 7.1739 3.1934 2.2906 3.7726 4.0209 1.0823 1.2058 1.1600 1.1682 1.2693 1.2048 1.3880 1.2795 1.0992 1.0965 11.1894 1.0840 1.0839 1.0559 1.0567 1.1116 1.1129 0.0218 0.0148 0.0369 0.1431 0.2162 0.2422 0.1053 0.3353 0.2740 0.0974 0.3161 0.4341 0.2492 1.1519 0.9662 1.5135 0.9201 1.3111 1.2971 1.4663 0.9900 4.3743 0.6963 3.6340 1.7709 1.2983 2.4245 2.6964 0.7310 0.8893 0.9239 0.9720 1.1192 1.0827 1.3581 1.2854 1.3022 1.3056 18.3558 5.9113 5.9416 5.8301 5.8433 6.5330 6.5496 2.1105 2.5565 11.5259 3.4556 1.7301 0.8883 6.2346 0.9032 0.9453 2.6653 14.1557 50.5140 15.1792 20.2119 0.5774 8.9043 15.9961 48.9073 0.1344 14.1523 19.9807 83.8487 19.2778 52.6938 0.0080 21.6819 21.2356 10.0063 1.4561 11.8040 0.7055 18.0009 0.0575 6.1012 2.3097 6.0063 5.1188 11.9492 70.2201 1.4370 3.3239 1.6224 1.5025 0.2919 1.3462 35 35 16 8 8 8 6 6 6 6 6 1 1 1 1 1 1 0.04 -0.06 0.11 -0.04 -0.06 0.11 0.00 0.02 -0.03 0.00 -0.03 -0.09 0.00 0.10 -0.04 0.00 0.36 -0.76 -0.05 0.02 0.04 0.05 0.02 0.04 0.02 -0.01 -0.03 -0.02 -0.01 -0.03 0.00 0.10 -0.28 -0.14 0.06 0.04 -0.01 0.02 0.14 0.01 0.02 0.14 0.14 0.06 0.04 0.14 -0.06 -0.02 -0.14 -0.06 -0.02 -0.01 -0.02 -0.06 -0.01 0.02 0.06 0.03 0.00 0.00 -0.15 0.00 0.00 0.36 0.00 0.00 -0.02 0.00 0.00 -0.07 0.04 0.23 -0.07 -0.04 -0.23 -0.01 -0.04 0.08 -0.01 0.04 -0.08 -0.01 0.00 0.00 -0.26 0.12 0.22 0.00 0.05 0.42 0.00 -0.05 -0.42 -0.26 -0.12 -0.22 -0.01 -0.18 0.11 -0.01 0.18 -0.11 0.04 -0.05 -0.08 -0.04 -0.05 -0.08 0.00 0.07 0.07 0.00 -0.18 -0.25 0.00 0.46 0.03 0.00 0.05 0.05 -0.02 0.03 0.24 0.02 0.03 0.24 -0.01 -0.03 0.15 0.01 -0.03 0.15 0.00 0.01 0.11 -0.11 0.07 0.24 0.01 0.03 0.33 -0.01 0.03 0.33 0.11 0.07 0.24 -0.07 -0.15 0.17 0.07 -0.15 0.17 0.26 -0.14 0.00 -0.26 -0.14 0.00 0.00 0.15 -0.05 0.00 0.31 0.16 0.00 -0.05 -0.03 0.00 0.12 0.24 -0.02 0.13 -0.14 0.02 0.13 -0.14 -0.01 0.20 -0.03 0.01 0.20 -0.03 0.00 0.21 0.08 0.07 0.08 -0.13 -0.04 0.15 -0.22 0.04 0.15 -0.22 -0.07 0.08 -0.13 -0.06 0.30 -0.05 0.06 0.30 -0.05 -0.07 -0.19 0.02 -0.07 0.19 -0.02 0.18 0.00 0.00 0.78 0.00 0.00 0.16 0.00 0.00 -0.13 0.00 0.00 -0.07 0.07 -0.02 -0.07 -0.07 0.02 -0.14 0.03 -0.04 -0.14 -0.03 0.04 -0.13 0.00 0.00 -0.08 0.11 -0.02 0.00 0.15 0.04 0.00 -0.15 -0.04 -0.08 -0.11 0.02 -0.17 0.01 -0.04 -0.17 -0.01 0.04 -0.09 -0.08 0.04 0.09 -0.08 0.04 0.00 0.21 0.07 0.00 0.25 0.12 0.00 0.39 0.04 0.00 -0.28 0.05 0.00 0.08 -0.07 0.00 0.08 -0.07 0.02 -0.03 -0.26 -0.02 -0.03 -0.26 0.00 -0.11 -0.26 0.04 0.29 -0.09 -0.02 0.00 0.01 0.02 0.00 0.01 -0.04 0.29 -0.09 0.11 -0.12 -0.24 -0.11 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