Gaussian 09 GINC-KIMIK2067 CBGUSER 000290032 EM64L-G09RevD.01 12-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 448.0417999999998 0 1 AuxInfo=1/0/N:22,23,18,20,19,21,14,16,15,17,12,13,10,11,8,9,1,2,6,7,4,5,3/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1,20.1,21.1,22.1/rA:35BrBrSO1O1O1O1CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s3;;;s1s3;s2s3;s6s8;s7s9;s10;s11;s12;s13;s12;s13;s14;s15;s16;s17;s18s20;s19s21;s8;s9;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21849.inp" -scrdir="/scratch/" chk=000290032.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000290032 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 79 79 32 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 3 3 3 3 6 7 8 8 9 9 10 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 8 9 4 5 8 9 10 11 10 24 11 25 12 13 14 16 15 17 18 26 19 27 20 28 21 29 22 30 23 31 22 32 23 33 34 35 1.935 1.935 1.4362 1.4362 1.8131 1.8131 1.2161 1.2161 1.5107 1.1329 1.5106 1.1329 1.4853 1.4853 1.4034 1.4046 1.4034 1.4046 1.3964 1.091 1.3965 1.091 1.3969 1.0931 1.3969 1.0931 1.3999 1.0895 1.3998 1.0895 1.3984 1.0894 1.3985 1.0894 1.0904 1.0904 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 4 4 4 5 5 8 1 1 1 3 3 10 2 2 2 3 3 11 6 6 8 7 7 9 10 10 14 11 11 15 12 12 18 13 13 19 12 12 20 13 13 21 14 14 22 15 15 23 16 16 22 17 17 23 18 18 20 19 19 21 3 3 3 3 3 3 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 5 8 9 8 9 9 3 10 24 10 24 24 3 11 25 11 25 25 8 12 12 9 13 13 14 16 16 15 17 17 18 26 26 19 27 27 20 28 28 21 29 29 22 30 30 23 31 31 22 32 32 23 33 33 20 34 34 21 35 35 120.762 108.0546 106.6559 106.6548 108.0557 105.7566 110.4769 110.2343 106.0539 113.3199 107.7603 108.6884 110.4768 110.2329 106.0532 113.3219 107.7592 108.6893 118.9261 122.3321 118.7342 118.9258 122.3314 118.7352 121.9793 117.9768 120.0331 121.9785 117.9761 120.0346 119.7554 120.5495 119.6942 119.7545 120.5519 119.6926 119.9279 119.6189 120.4532 119.927 119.6179 120.4551 120.1526 119.868 119.9792 120.1527 119.8659 119.9811 119.961 119.9041 120.1348 119.961 119.9068 120.1322 120.1654 119.8808 119.9538 120.1656 119.8833 119.9511 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 4 4 4 5 5 5 9 9 9 4 4 4 5 5 5 8 8 8 1 1 3 3 24 24 2 2 3 3 25 25 6 6 8 8 7 7 9 9 10 10 16 16 10 10 14 14 11 11 17 17 11 11 15 15 12 12 26 26 13 13 27 27 12 12 28 28 13 13 29 29 14 14 30 30 15 15 31 31 16 16 32 32 17 17 33 33 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 23 1 10 24 1 10 24 1 10 24 2 11 25 2 11 25 2 11 25 6 12 6 12 6 12 7 13 7 13 7 13 14 16 14 16 15 17 15 17 18 26 18 26 20 28 20 28 19 27 19 27 21 29 21 29 22 30 22 30 23 31 23 31 22 32 22 32 23 33 23 33 20 34 20 34 21 35 21 35 18 34 18 34 19 35 19 35 -59.5771 64.6868 -175.0176 71.6492 -164.0869 -43.7913 -173.4814 -49.2175 71.0781 71.6574 -164.079 -43.7818 -59.5704 64.6932 -175.0096 -173.474 -49.2104 71.0868 135.9629 -45.0183 11.5672 -169.414 -108.1997 70.819 135.955 -45.0254 11.5589 -169.4215 -108.2086 70.8109 143.9992 -34.8019 -34.9844 146.2144 144.0088 -34.7948 -34.9756 146.2208 -179.0444 0.5982 -0.2674 179.3752 179.5487 -0.4465 0.7234 -179.2719 -179.0468 0.599 -0.2673 179.3785 179.5504 -0.4461 0.7227 -179.2738 -0.324 179.8573 -179.9697 0.2116 -0.3233 179.8594 -179.9722 0.2105 -0.5866 179.543 179.4087 -0.4618 -0.586 179.5416 179.4104 -0.4619 0.462 -179.6072 -179.7195 0.2113 0.4611 -179.6055 -179.7218 0.2116 -0.0042 -179.9349 179.866 -0.0647 -0.0039 -179.9372 179.8682 -0.0651 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 192 210 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 35 35 35 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= 13530 NPrTT= 67649 LenC2= 11670 LenP2D= 36424. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 264 RedAO= T EigKep= 9.61D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00172 0.00407 0.00871 0.00944 0.01180 0.01671 0.01742 0.01850 0.02035 0.02066 0.02077 0.02084 0.02087 0.02095 0.02100 0.02103 0.02105 0.02111 0.02111 0.02114 0.02117 0.02118 0.02120 0.02143 0.03533 0.03642 0.03962 0.05351 0.05686 0.06229 0.07016 0.07954 0.08087 0.09812 0.10911 0.11034 0.15740 0.15943 0.15999 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16026 0.16437 0.16748 0.16938 0.17197 0.18300 0.21987 0.22000 0.22001 0.22002 0.22862 0.23500 0.23525 0.24539 0.24685 0.25001 0.25056 0.26080 0.26611 0.28012 0.29557 0.30504 0.31434 0.31870 0.32523 0.34456 0.34461 0.34646 0.34694 0.34704 0.34771 0.34824 0.34874 0.34876 0.34878 0.35289 0.36735 0.41463 0.41546 0.41767 0.41867 0.43814 0.45204 0.45298 0.45454 0.45857 0.45873 0.46185 0.46308 0.51264 0.55080 0.93732 0.97136 1.02368 RFO step: Lambda=-2.39825394D-07. 1 2 0.00140087 0.00000063 0.00000034 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 3.74423 3.74436 3.06730 3.06714 3.84999 3.84777 2.39767 2.39754 2.88986 2.07703 2.88987 2.07668 2.81504 2.81516 2.68805 2.69029 2.68795 2.69029 2.66343 2.06864 2.66342 2.06858 2.65874 2.06884 2.65885 2.06884 2.67411 2.06899 2.67401 2.06899 2.67744 2.06923 2.67748 2.06926 2.07041 2.07039 2.09132 1.92176 1.81929 1.81977 1.92271 1.88230 1.85933 1.95198 1.91374 1.93925 1.75067 2.03207 1.86045 1.95122 1.91324 1.93826 1.75113 2.03291 2.07865 2.12927 2.07512 2.07879 2.13027 2.07401 2.14210 2.05454 2.08627 2.14167 2.05532 2.08596 2.09473 2.10582 2.08264 2.09512 2.10609 2.08198 2.09864 2.06680 2.11774 2.09862 2.06699 2.11758 2.09664 2.09215 2.09439 2.09658 2.09206 2.09455 2.09354 2.09448 2.09517 2.09379 2.09429 2.09510 2.09652 2.09245 2.09422 2.09628 2.09268 2.09423 -0.77149 1.35859 -2.76527 1.49322 -2.65989 -0.50056 -2.74622 -0.61614 1.54318 1.49238 -2.66154 -0.50142 -0.77262 1.35665 -2.76642 -2.74839 -0.61912 1.54099 1.87589 -1.28353 -0.19938 2.92439 -2.18832 0.93545 1.86363 -1.29360 -0.21187 2.91408 -2.20124 0.92471 2.98581 -0.13070 -0.13742 3.02926 2.99059 -0.12765 -0.13488 3.03006 -3.11533 0.02575 0.00074 -3.14136 3.12220 -0.02125 0.00485 -3.13859 -3.11635 0.02563 0.00150 -3.13971 3.12305 -0.02039 0.00404 -3.13940 -0.00523 3.13792 3.13686 -0.00317 -0.00541 3.13799 3.13580 -0.00398 -0.00592 3.13475 3.13758 -0.00494 -0.00564 3.13517 3.13786 -0.00451 0.00418 -3.13671 -3.13897 0.00333 0.00382 -3.13706 -3.13958 0.00272 0.00141 -3.14088 -3.13926 0.00163 0.00172 -3.14058 -3.13909 0.00179 -0.00006 -0.00004 0.00017 0.00015 -0.00008 -0.00011 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00001 -0.00005 -0.00006 0.00000 0.00007 0.00004 -0.00001 -0.00001 -0.00003 0.00002 -0.00001 0.00004 0.00001 -0.00001 -0.00008 0.00004 0.00000 0.00002 0.00004 -0.00006 -0.00002 0.00005 -0.00004 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 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0.00028 -0.00005 0.00046 0.00013 -0.00010 -0.00022 0.00016 0.00004 0.00011 0.00018 -0.00014 -0.00007 -0.00008 -0.00023 0.00025 0.00010 0.00007 0.00019 -0.00025 -0.00013 -0.00008 -0.00006 0.00004 0.00006 -0.00009 -0.00010 0.00005 0.00004 0.00004 0.00006 -0.00003 -0.00001 0.00008 0.00011 -0.00004 -0.00002 -0.00002 0.00003 -0.00004 0.00001 -0.00008 0.00004 -0.00006 0.00005 0.00004 -0.00001 0.00002 -0.00003 0.00008 -0.00004 0.00005 -0.00006 3.74418 3.74432 3.06773 3.06753 3.84896 3.84664 2.39774 2.39761 2.88993 2.07699 2.88991 2.07664 2.81498 2.81512 2.68810 2.69033 2.68797 2.69033 2.66344 2.06865 2.66343 2.06861 2.65875 2.06884 2.65886 2.06884 2.67413 2.06900 2.67404 2.06899 2.67747 2.06923 2.67751 2.06927 2.07042 2.07040 2.09149 1.92185 1.81887 1.81935 1.92279 1.88289 1.85953 1.95200 1.91361 1.93920 1.75090 2.03186 1.86071 1.95113 1.91312 1.93818 1.75138 2.03276 2.07861 2.12936 2.07507 2.07875 2.13042 2.07390 2.14207 2.05460 2.08625 2.14158 2.05543 2.08596 2.09475 2.10580 2.08264 2.09514 2.10604 2.08200 2.09865 2.06675 2.11779 2.09860 2.06697 2.11761 2.09663 2.09217 2.09438 2.09656 2.09207 2.09455 2.09354 2.09449 2.09515 2.09380 2.09430 2.09508 2.09653 2.09246 2.09420 2.09628 2.09269 2.09421 -0.77142 1.35878 -2.76522 1.49327 -2.65971 -0.50052 -2.74602 -0.61582 1.54337 1.49290 -2.66100 -0.50095 -0.77207 1.35722 -2.76592 -2.74770 -0.61841 1.54163 1.87621 -1.28299 -0.19929 2.92470 -2.18834 0.93564 1.86417 -1.29324 -0.21155 2.91422 -2.20108 0.92470 2.98604 -0.13073 -0.13741 3.02901 2.99086 -0.12770 -0.13442 3.03020 -3.11543 0.02553 0.00090 -3.14132 3.12230 -0.02107 0.00471 -3.13866 -3.11643 0.02540 0.00175 -3.13960 3.12312 -0.02020 0.00379 -3.13953 -0.00531 3.13786 3.13690 -0.00312 -0.00550 3.13789 3.13586 -0.00394 -0.00588 3.13481 3.13754 -0.00494 -0.00555 3.13528 3.13782 -0.00453 0.00416 -3.13668 -3.13901 0.00333 0.00375 -3.13702 -3.13964 0.00278 0.00146 -3.14089 -3.13924 0.00160 0.00179 -3.14062 -3.13904 0.00173 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000167 0.000026 0.006300 0.001401 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.084907e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 3 3 3 3 6 7 8 8 9 9 10 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 8 9 4 5 8 9 10 11 10 24 11 25 12 13 14 16 15 17 18 26 19 27 20 28 21 29 22 30 23 31 22 32 23 33 34 35 1.9814 1.9814 1.6231 1.6231 2.0373 2.0362 1.2688 1.2687 1.5292 1.0991 1.5293 1.0989 1.4897 1.4897 1.4225 1.4236 1.4224 1.4236 1.4094 1.0947 1.4094 1.0946 1.4069 1.0948 1.407 1.0948 1.4151 1.0949 1.415 1.0949 1.4168 1.095 1.4169 1.095 1.0956 1.0956 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 4 4 4 5 5 8 1 1 1 3 3 10 2 2 2 3 3 11 6 6 8 7 7 9 10 10 14 11 11 15 12 12 18 13 13 19 12 12 20 13 13 21 14 14 22 15 15 23 16 16 22 17 17 23 18 18 20 19 19 21 3 3 3 3 3 3 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 5 8 9 8 9 9 3 10 24 10 24 24 3 11 25 11 25 25 8 12 12 9 13 13 14 16 16 15 17 17 18 26 26 19 27 27 20 28 28 21 29 29 22 30 30 23 31 31 22 32 32 23 33 33 20 34 34 21 35 35 119.8239 110.1085 104.2377 104.265 110.1633 107.848 106.5316 111.8403 109.6489 111.1111 100.3062 116.429 106.5958 111.7964 109.6208 111.054 100.3326 116.4773 119.0979 121.9981 118.8958 119.106 122.0554 118.8323 122.7335 117.7164 119.5346 122.7086 117.7611 119.5169 120.019 120.6545 119.3265 120.0415 120.6698 119.2887 120.2434 118.4189 121.3376 120.2418 118.43 121.3282 120.1289 119.8713 119.9998 120.1252 119.866 120.0086 119.9509 120.0049 120.0441 119.9653 119.9943 120.0404 120.1218 119.8884 119.9898 120.1081 119.9016 119.9903 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 4 4 4 5 5 5 9 9 9 4 4 4 5 5 5 8 8 8 1 1 3 3 24 24 2 2 3 3 25 25 6 6 8 8 7 7 9 9 10 10 16 16 10 10 14 14 11 11 17 17 11 11 15 15 12 12 26 26 13 13 27 27 12 12 28 28 13 13 29 29 14 14 30 30 15 15 31 31 16 16 32 32 17 17 33 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 1 10 24 1 10 24 1 10 24 2 11 25 2 11 25 2 11 25 6 12 6 12 6 12 7 13 7 13 7 13 14 16 14 16 15 17 15 17 18 26 18 26 20 28 20 28 19 27 19 27 21 29 21 29 22 30 22 30 23 31 23 31 22 32 22 32 23 33 23 33 20 34 20 34 21 35 21 35 18 34 18 34 19 35 19 -44.2033 77.8412 -158.4383 85.5552 -152.4003 -28.6798 -157.347 -35.3025 88.418 85.5069 -152.495 -28.7295 -44.2677 77.7304 -158.5041 -157.4714 -35.4732 88.2922 107.4804 -73.5407 -11.4235 167.5554 -125.3813 53.5976 106.7782 -74.1181 -12.1395 166.9642 -126.1216 52.9821 171.0745 -7.4884 -7.8734 173.5637 171.3481 -7.314 -7.728 173.6099 -178.4954 1.4755 0.0423 -179.9868 178.8887 -1.2174 0.2782 -179.8279 -178.5536 1.4685 0.0859 -179.892 178.9376 -1.1683 0.2313 -179.8747 -0.2997 179.7895 179.7289 -0.1819 -0.3099 179.7936 179.6682 -0.2282 -0.3394 179.608 179.7698 -0.2828 -0.323 179.6323 179.7861 -0.2587 0.2397 -179.7202 -179.8496 0.1905 0.2191 -179.7403 -179.8846 0.156 0.081 -179.9592 -179.8664 0.0934 0.0984 -179.9422 -179.8569 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 448.0417999999998 AuxInfo=1/0/N:22,23,18,20,19,21,14,16,15,17,12,13,10,11,8,9,1,2,6,7,4,5,3/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1,20.1,21.1,22.1/rA:35BrBrSO1O1O1O1CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s3;;;s1s3;s2s3;s6s8;s7s9;s10;s11;s12;s13;s12;s13;s14;s15;s16;s17;s18s20;s19s21;s8;s9;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.158477 0.000000 3.079963 3.079958 0.000000 3.355399 3.468284 1.436213 0.000000 3.468160 3.355329 1.436185 2.497065 0.000000 3.856189 4.494849 2.892396 3.118368 4.224806 0.000000 4.494749 3.856121 2.892405 4.224824 3.118434 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7.105971 5.393202 5.750163 6.749272 2.478714 4.791160 4.179343 5.159819 2.661505 4.753786 2.169976 4.950411 3.441312 5.338295 1.094782 5.316138 3.923928 6.008911 2.186368 5.994431 3.446653 6.313012 4.775004 4.762079 4.350485 5.479308 0.000000 7.108357 5.126833 5.393914 6.749590 5.751908 4.773309 2.481258 5.161582 4.180432 4.753013 2.662675 4.963756 2.170098 5.362900 3.441189 5.326532 1.094784 6.040358 3.923980 6.013413 2.186323 6.341668 3.446793 4.765497 4.774795 5.503449 4.350618 5.418894 0.000000 5.322503 9.452801 7.038509 7.987239 7.479098 5.831932 5.942481 5.052129 7.692088 4.725147 6.900431 3.444775 7.572103 2.173093 8.694770 3.924270 7.333981 1.094864 9.488147 3.445679 8.264873 2.179561 9.297625 4.743835 7.970611 2.490891 9.106585 5.018782 6.626620 0.000000 9.433847 5.332044 7.031247 7.467469 7.988307 5.905956 5.832756 7.677690 5.049331 6.878684 4.724866 7.555356 3.444880 8.687765 2.173028 7.308591 3.924312 9.482763 1.094862 8.243621 3.445601 9.286028 2.179607 7.961974 4.733559 9.103733 2.490153 6.590280 5.018832 10.408400 0.000000 6.695537 9.398076 7.598114 8.096355 8.763215 4.892775 6.515998 6.018058 7.461146 4.665386 6.760669 3.446944 6.796123 3.928550 7.319861 2.172399 6.696795 3.445817 7.714003 1.094987 7.132888 2.181723 7.628888 6.348978 7.200305 5.023153 7.684051 2.523934 6.586498 4.349738 8.333472 0.000000 9.392708 6.699782 7.596130 8.759238 8.099032 6.487949 4.895014 7.456386 6.017635 6.750026 4.665967 6.796524 3.446918 7.332486 3.928152 6.691802 2.172350 7.733419 3.445657 7.136414 1.095004 7.644293 2.181720 7.199182 6.344714 7.698378 5.022715 6.570130 2.523671 8.359656 4.349738 7.362777 0.000000 6.764981 10.373327 8.236234 8.988984 9.045888 6.149736 6.966353 6.336509 8.475256 5.415378 7.623244 3.926986 7.906753 3.438747 8.778140 3.436934 7.584856 2.178982 9.295425 2.181656 8.185411 1.095613 9.024484 6.328747 8.495804 4.335716 9.242219 4.354717 7.111105 2.508468 10.091890 2.512699 8.216365 0.000000 10.359230 6.773070 8.231452 9.037506 8.991732 6.930896 6.151687 8.464231 6.335065 7.604361 5.415827 7.894910 3.927323 8.777690 3.438751 7.564437 3.437131 9.298491 2.179071 8.170590 2.181678 9.021287 1.095606 8.490074 6.321108 9.245609 4.335380 7.078950 4.354745 10.101503 2.508775 8.196215 2.512676 9.648829 0.000000 0.1991991 0.1315739 0.0867833 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= 249 250 250 251 251 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 13530 NPrTT= 67649 LenC2= 11876 LenP2D= 36924. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 264 RedAO= T EigKep= 1.01D-03 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 254 254 254 254 254 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -1340.44218901418 -1339.73587817190 0.706310842277 -1340.78916444951 -1.053286277603 -1340.77013191672 0.019032532781 -1341.00253414744 -0.232402230711 -1341.07334843607 -0.070814288631 -1341.08029400421 -0.006945568140 -1341.08177708305 -0.001483078849 -1341.08183494099 -0.000057857935 -1341.08183818954 -0.000003248555 -1341.08183860030 -0.000000410758 -1341.08183863826 -0.000000037959 -1341.08183865562 -0.000000017364 -1341.08183865802 -0.000000002394 -1341.08183865835 -0.000000000332 -1341.08183865834 0.000000000008 -1341.08183865841 -0.000000000070 -1341.08183866 17 1.320356895511e+03 -7.103258560778e+03 2.457995405765e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 230876 IEndB= 230876 NGot= 402653184 MDV= 402508909 LenX= 402508909 LenY= 402438772 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. Fock matrices will be formed incrementally for 20 cycles. -2.68347350e+00 1.32353458e+00 9.65287935e-02 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 35 35 16 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.011974255 -0.023142563 -0.009286710 0.026170066 0.004327076 0.007906777 -0.118183191 0.058265449 0.004237791 0.052349408 -0.135379347 0.143024692 0.130849351 0.045020568 -0.149616785 -0.001008878 0.028008186 0.067967823 -0.026704620 -0.014381136 -0.066924299 -0.053791871 0.005437479 -0.044065236 -0.034389475 0.038104137 0.047344921 -0.011945384 -0.026620553 -0.049985134 0.016684890 0.024316599 0.049666122 0.006534593 0.003056340 0.003704971 0.001330972 -0.006859514 -0.003947263 0.003254399 0.003260850 -0.008566636 -0.000102101 -0.004796084 0.008423349 -0.000188098 0.000955712 0.011318243 -0.001528630 -0.000128934 -0.011303513 -0.002107668 0.001907904 -0.010246419 -0.002190655 0.000186562 0.010467444 -0.003958235 -0.004058244 0.008881274 0.000276605 0.005871575 -0.008687702 -0.009840412 -0.005231879 -0.003648655 -0.001631973 0.010873404 0.004043727 0.009765418 -0.009397449 0.016442905 0.012414667 -0.001574182 -0.017227949 0.001236538 0.001215256 -0.002227683 -0.000059809 -0.001819379 0.002128398 0.001408335 0.000406936 0.000990827 0.000482152 -0.001320108 -0.001057661 -0.001236467 0.000403848 -0.003558995 -0.000873106 0.000630958 0.003626706 -0.001912425 -0.002000607 0.002576692 0.000272821 0.002808884 -0.002517532 -0.002940662 -0.001663648 -0.001028948 -0.000410812 0.003315903 0.001144460 0.149616785 0.035390765 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1341.18706313539 -1341.18707459951 -0.000011464118 -1341.18706908042 0.000005519086 -1341.18707521552 -0.000006135098 -1341.18707538212 -0.000000166597 -1341.18707540463 -0.000000022512 -1341.18707540716 -0.000000002533 -1341.18707540764 -0.000000000474 -1341.18707540762 0.000000000013 -1341.18707540766 -0.000000000038 -1341.18707541 10 1.317891856531e+03 -7.027967245140e+03 2.422561805448e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 230876 IEndB= 230876 NGot= 402653184 MDV= 402508909 LenX= 402508909 LenY= 402438772 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. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.284177 -18.794237 -18.793839 -18.762631 -18.762629 -10.033817 -10.033533 -10.006922 -10.006778 -9.951146 -9.950957 -9.943762 -9.943581 -9.942262 -9.942117 -9.938061 -9.937918 -9.937576 -9.937430 -9.936794 -9.936663 -7.875948 -5.895944 -5.893701 -5.893214 -0.993904 -0.987430 -0.963715 -0.875070 -0.812091 -0.811527 -0.790958 -0.790730 -0.725754 -0.724703 -0.708027 -0.707638 -0.693873 -0.672496 -0.625156 -0.598665 -0.584300 -0.575543 -0.566138 -0.531102 -0.519819 -0.497678 -0.495428 -0.459230 -0.454771 -0.452849 -0.442303 -0.435543 -0.433306 -0.423285 -0.421819 -0.412166 -0.405196 -0.404382 -0.399193 -0.396168 -0.388937 -0.384245 -0.373024 -0.366038 -0.345951 -0.344261 -0.343720 -0.339117 -0.330396 -0.330123 -0.290328 -0.277499 -0.275547 -0.273315 -0.260072 -0.259323 -0.258184 -0.257560 -0.248651 -0.245790 -0.239580 -0.234122 -0.233996 -0.230125 -0.145426 -0.129837 -0.115136 -0.076602 -0.072394 -0.067085 -0.066647 -0.049592 -0.029662 -0.022085 -0.013345 0.018203 0.039722 0.042370 0.056725 0.056928 0.061094 0.064174 0.079087 0.079615 0.089810 0.090349 0.102048 0.110476 0.110589 0.113894 0.115179 0.121692 0.137841 0.144265 0.145691 0.145835 0.152240 0.166843 0.185026 0.185664 0.188511 0.202159 0.203446 0.215461 0.228341 0.235593 0.238336 0.242976 0.253684 0.259239 0.266137 0.266630 0.285217 0.302411 0.306388 0.306869 0.311352 0.321707 0.326416 0.327653 0.334106 0.337389 0.341810 0.344709 0.346208 0.353966 0.355271 0.358099 0.362142 0.372372 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-0.46945 -0.07735 0.05900 0.20372 -0.15408 0.08982 0.00558 -0.21406 0.15087 0.38966 -0.33089 0.22326 0.50874 -0.61389 -0.54061 -0.31749 -0.23327 0.23023 -0.20372 0.22766 0.03169 0.38759 -0.37446 0.19144 -0.53290 -0.10425 0.05475 0.55057 0.09783 0.49815 -0.30452 1.00705 1.18524 -0.27827 0.69244 1.22180 0.34122 -1.27624 0.63446 -0.63774 0.80031 -0.62597 -0.24732 -0.19427 -0.07207 0.04197 -0.30438 0.19741 -0.05825 0.20373 -0.11088 -0.17159 0.06097 0.20407 -0.10739 -0.16700 0.10785 -0.28523 0.43650 0.26483 0.35851 -0.15602 -0.12378 -0.05302 -0.19924 -0.08766 -0.10517 -0.93763 0.77603 -1.44114 1.61851 -2.07741 1.22547 -1.18456 -0.55712 0.15006 -0.01504 -0.19833 -0.45162 0.12108 -0.90260 0.91994 -0.08856 -0.01171 0.01439 0.00878 0.11352 -0.08425 -0.04093 0.65318 0.15256 -0.16856 -0.10641 0.21213 -0.31133 -0.38329 0.56707 -0.43728 -0.16412 0.24180 0.46482 0.49523 0.09088 -0.36492 0.28897 -0.35442 0.27208 -0.03383 0.13054 0.25042 -1.54196 2.15112 0.10329 -1.59495 -0.49576 0.00904 1.42583 1.37459 -1.68010 1.52700 -0.54347 0.31568 -0.13628 -1.41077 -1.58954 0.21503 -0.24584 0.02315 -0.01085 0.00937 -0.01537 0.00000 -0.00117 -0.03267 -0.05074 -0.05409 0.01951 0.09261 -0.00296 -0.00946 0.04844 -0.04829 0.03752 -0.02796 0.03208 0.04971 0.04401 0.03604 -0.02025 -0.02419 -0.00195 -0.00139 -0.00952 0.00512 -0.00604 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.21838 0.77816 1.35945 0.88632 1.38494 0.51880 0.13931 0.50711 0.01839 0.02074 0.02771 1.21837 0.77819 1.01248 1.23344 1.38476 0.23669 0.42199 0.50647 0.01787 0.02105 0.02803 0.74109 1.22729 0.97881 1.00488 1.14141 0.58051 1.79693 1.79681 1.79602 0.20998 0.21038 0.20838 0.68913 0.68357 0.69654 0.47806 0.50446 0.25318 1.13288 0.85889 0.98109 1.02338 1.17907 1.11359 0.96240 0.47113 0.43206 0.35282 1.13288 0.85889 0.98114 1.02339 1.10275 1.21117 0.94109 0.42469 0.48992 0.34107 1.13254 0.85912 0.97363 0.88759 1.33401 0.98546 1.04420 0.43624 0.33080 0.24392 1.13254 0.85912 0.97370 0.88732 1.14729 1.17794 1.03837 0.38750 0.38200 0.24115 1.17467 0.81369 0.71534 1.00062 0.80211 0.73386 0.95347 0.17150 0.13600 0.31576 1.17467 0.81369 0.71551 1.00009 0.78163 0.75755 0.95025 0.08798 0.21304 0.32263 1.17464 0.81373 0.79327 0.33741 0.92607 0.70825 0.82369 -0.03242 0.13702 0.03329 1.17464 0.81373 0.79325 0.33736 0.78518 0.85041 0.82242 0.04168 0.06245 0.03500 1.17436 0.81389 0.75408 0.45983 0.88896 0.80958 0.90985 -0.10063 0.18310 -0.21634 1.17436 0.81389 0.75416 0.45942 0.84294 0.85885 0.90655 0.07977 -0.00544 -0.20924 1.17441 0.81397 0.75654 0.57359 0.94314 0.75153 0.90798 0.08423 0.21395 0.09189 1.17441 0.81397 0.75654 0.57363 0.82969 0.86914 0.90390 0.18490 0.12163 0.08323 1.17441 0.81400 0.75747 0.55950 0.91690 0.74544 0.93757 0.03408 0.20883 0.18962 1.17441 0.81400 0.75746 0.55954 0.80205 0.86132 0.93653 0.14238 0.09812 0.19267 1.17441 0.81412 0.75600 0.52934 0.91117 0.76933 0.92736 -0.02631 0.23052 0.15112 1.17441 0.81412 0.75599 0.52933 0.82065 0.86155 0.92570 0.12099 0.07688 0.15756 1.17441 0.81414 0.75599 0.53263 0.93342 0.76550 0.90808 0.07379 0.21880 0.04646 1.17441 0.81414 0.75600 0.53255 0.83329 0.86972 0.90392 0.19848 0.10242 0.03810 1.17446 0.81412 0.76154 0.53539 0.94494 0.74284 0.89955 0.13150 0.20851 0.00306 1.17446 0.81412 0.76151 0.53547 0.81322 0.87575 0.89842 0.15913 0.17181 0.01222 0.49693 0.12842 0.49709 0.12837 0.51564 0.22891 0.51568 0.22951 0.50972 0.21277 0.50973 0.21279 0.51437 0.24599 0.51438 0.24607 0.51450 0.24568 0.51450 0.24576 0.51453 0.24558 0.51454 0.24560 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 Br Br S O O O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H 0.140696 0.140652 1.002570 -0.507317 -0.506992 -0.227512 -0.226917 -0.817027 -0.817032 0.285059 0.283880 0.323322 0.324760 -0.311225 -0.311039 -0.337827 -0.338477 -0.237061 -0.237169 -0.223220 -0.223033 -0.215922 -0.216114 0.374651 0.374537 0.255456 0.254810 0.277510 0.277482 0.239644 0.239553 0.239822 0.239732 0.239884 0.239864 0.00000 -3.56750498e+00 1.74637998e+00 1.32523683e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -9.0677 4.4389 0.3368 10.1015 -163.7188 -143.8452 -153.5534 14.5374 8.6877 15.8372 -10.0130 9.8606 0.1524 14.5374 8.6877 15.8372 -316.4382 177.1213 19.4638 -107.8559 53.9256 5.8312 -85.8862 47.7071 8.4409 -3.4262 -5230.7972 -5907.3629 -1247.3875 70.9593 -183.6398 -537.5702 -568.4333 -238.9500 -653.8281 -1965.9933 -1139.4857 -1151.5299 -191.2477 -90.9733 -22.2475 0 -1341.1870754 5.576E-9 4.53E-5 -7.4444387,7.3311135,0.1133252,10.8081832,6.4591191,11.7745914 C01 [X(C16H12Br2O4S1)] -3.567505 1.74638 0.1325237 @ -0.000032254 0.000050543 -0.000005909 -0.000038761 -0.000008799 0.000008387 -0.000271349 0.000152554 0.000003166 0.000039661 -0.000070418 0.000153730 0.000062333 0.000006199 -0.000136632 0.000010444 -0.000006274 0.000015146 0.000014938 -0.000027450 -0.000003549 0.000134986 -0.000069375 0.000000053 0.000129735 -0.000089665 0.000006154 -0.000033555 0.000049874 0.000003407 -0.000043608 -0.000003955 -0.000019109 0.000026463 0.000010778 -0.000009516 0.000004130 -0.000019658 0.000016040 0.000004147 -0.000022376 0.000011036 0.000014830 0.000011137 -0.000013724 -0.000020032 -0.000010970 0.000005175 0.000000666 0.000020202 -0.000007574 0.000000256 0.000003209 -0.000003439 0.000002075 -0.000000052 0.000003352 0.000003120 0.000002865 0.000001932 0.000007687 -0.000003807 -0.000004185 -0.000001970 0.000006383 -0.000006109 -0.000002766 -0.000001815 0.000000644 -0.000017367 -0.000000603 -0.000013620 -0.000010291 0.000012665 0.000014408 0.000005118 0.000000262 -0.000001259 0.000002199 -0.000005668 0.000000513 0.000001884 0.000004828 -0.000003016 0.000004329 -0.000003489 -0.000000174 -0.000001216 0.000001994 0.000000902 -0.000000327 0.000001004 -0.000003329 -0.000003222 0.000004437 -0.000004866 0.000003130 0.000001143 -0.000001313 -0.000000348 0.000000953 0.000000167 0.000004934 0.000003347 -0.000006889 448.0417999999998 AuxInfo=1/0/N:22,23,18,20,19,21,14,16,15,17,12,13,10,11,8,9,1,2,6,7,4,5,3/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1,20.1,21.1,22.1/rA:35BrBrSO1O1O1O1CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s3;;;s1s3;s2s3;s6s8;s7s9;s10;s11;s12;s13;s12;s13;s14;s15;s16;s17;s18s20;s19s21;s8;s9;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2067 CBGUSER 000290032 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C16H12Br2O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 448.0417999999998 0 1 AuxInfo=1/0/N:22,23,18,20,19,21,14,16,15,17,12,13,10,11,8,9,1,2,6,7,4,5,3/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1,20.1,21.1,22.1/rA:35BrBrSO1O1O1O1CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s3;;;s1s3;s2s3;s6s8;s7s9;s10;s11;s12;s13;s12;s13;s14;s15;s16;s17;s18s20;s19s21;s8;s9;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22804.inp" -scrdir="/scratch/" chk=000290032-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000290032 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 79 79 32 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000249 0.000069 0.098614 0.029282 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.027856e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1946.3264957688 264 602 264 85 85 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 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 448.0417999999998 AuxInfo=1/0/N:22,23,18,20,19,21,14,16,15,17,12,13,10,11,8,9,1,2,6,7,4,5,3/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1,20.1,21.1,22.1/rA:35BrBrSO1O1O1O1CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s3;;;s1s3;s2s3;s6s8;s7s9;s10;s11;s12;s13;s12;s13;s14;s15;s16;s17;s18s20;s19s21;s8;s9;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.438015 0.000000 3.220828 3.221278 0.000000 3.429353 3.823702 1.623148 0.000000 3.824330 3.432063 1.623062 2.808802 0.000000 3.761695 4.841063 3.000899 3.384368 4.479989 0.000000 4.848979 3.754678 3.000534 4.481909 3.376926 3.231425 0.000000 1.981362 4.957810 2.037328 3.009838 2.900797 2.415692 2.892151 0.000000 4.955914 1.981429 2.036154 2.899349 3.009745 2.883290 2.415742 3.292338 0.000000 2.918702 5.344572 2.955268 3.652505 4.173191 1.268791 2.996733 1.529245 3.405402 0.000000 5.343367 2.918028 2.953268 4.171790 3.650339 2.982513 1.268726 3.404931 1.529253 3.261291 0.000000 3.555482 6.675749 4.364824 5.096578 5.392123 2.414944 3.746688 2.599857 4.734819 1.489656 4.239756 0.000000 6.668498 3.560117 4.361339 5.387520 5.096961 3.719565 2.415609 4.728594 2.599066 4.229575 1.489718 4.958781 0.000000 3.635511 7.454945 4.984316 5.888862 5.658000 3.704731 4.187713 3.006184 5.624798 2.556176 5.006289 1.422454 5.821699 0.000000 7.441443 3.643631 4.978510 5.649622 5.889352 4.155077 3.705160 5.613911 3.004072 4.989832 2.555885 5.812710 1.422403 6.865506 0.000000 4.752800 7.413837 5.429826 5.975538 6.618601 2.834194 4.640186 3.884673 5.444330 2.493695 4.892889 1.423639 5.246480 2.458990 5.884490 0.000000 7.410013 4.756100 5.428090 6.615712 5.977052 4.615011 2.836095 5.440863 3.884593 4.885156 2.494334 5.250632 1.423639 5.899365 2.458723 5.446236 0.000000 4.857518 8.754210 6.388697 7.267925 7.029825 4.863263 5.325384 4.414900 6.914594 3.836650 6.156464 2.452725 6.776454 1.409428 7.814670 2.829415 6.630692 0.000000 8.738642 4.866281 6.382710 7.020338 7.269352 5.289887 4.864394 6.902379 4.412789 6.137193 3.836669 6.763807 2.452950 7.812137 1.409419 6.610317 2.829457 8.602879 0.000000 5.737180 8.720034 6.740492 7.336014 7.821800 4.238803 5.689990 5.052167 6.769561 3.795098 6.067083 2.454374 6.293598 2.833574 6.973230 1.406947 6.236698 2.454015 7.534294 0.000000 8.712679 5.742164 6.737693 7.816882 7.338271 5.660164 4.240865 6.763301 5.051456 6.054796 3.795610 6.291668 2.454405 6.982875 2.833159 6.228988 1.407006 7.549464 2.453822 6.865123 0.000000 5.782051 9.322391 7.150111 7.899780 8.000689 5.078343 5.983161 5.266523 7.411854 4.319861 6.618466 2.831376 6.987010 2.447683 7.865385 2.444870 6.786145 1.415079 8.481572 1.416838 7.498501 0.000000 9.309791 5.789562 7.145603 7.993042 7.902129 5.948816 5.080227 7.401798 5.265169 6.601147 4.320316 6.977582 2.831720 7.867116 2.447586 6.769063 2.445120 8.487077 1.415026 7.487584 1.416863 8.317180 0.000000 2.568739 5.086329 2.481938 3.788631 2.756181 3.226016 2.522754 1.099118 3.602569 2.245635 3.394207 2.940112 4.742727 2.924897 5.832921 4.314519 5.241808 4.277752 7.089111 5.323652 6.612332 5.309524 7.425588 0.000000 5.083052 2.568281 2.481182 2.755158 3.788754 2.516389 3.229911 3.601531 1.098934 3.394021 2.246062 4.745987 2.935902 5.839411 2.916533 5.242510 4.311589 7.096148 4.268894 6.614749 5.318691 7.430755 5.302329 4.176866 0.000000 3.155185 7.221739 4.615749 5.632224 5.015652 4.059617 4.024115 2.652244 5.531707 2.803577 4.994384 2.193064 6.009537 1.094678 7.142920 3.456739 6.134408 2.167061 8.194417 3.928195 7.335555 3.434909 8.282126 2.294623 5.900921 0.000000 7.206690 3.164142 4.609119 5.005984 5.632090 3.994304 4.059813 5.520128 2.649708 4.978251 2.803318 5.999293 2.193155 7.140295 1.094646 6.118695 3.456608 8.193420 2.166618 7.323919 3.927740 8.277114 3.434528 5.893795 2.284699 7.378100 0.000000 5.125694 7.105972 5.393202 5.750164 6.749273 2.478715 4.791161 4.179344 5.159819 2.661505 4.753787 2.169975 4.950411 3.441311 5.338295 1.094781 5.316137 3.923928 6.008911 2.186367 5.994431 3.446653 6.313013 4.775004 4.762079 4.350486 5.479308 0.000000 7.108357 5.126833 5.393914 6.749590 5.751909 4.773309 2.481258 5.161582 4.180432 4.753012 2.662675 4.963756 2.170099 5.362900 3.441189 5.326532 1.094784 6.040358 3.923979 6.013413 2.186323 6.341668 3.446793 4.765497 4.774796 5.503450 4.350617 5.418894 0.000000 5.322502 9.452801 7.038508 7.987239 7.479098 5.831932 5.942480 5.052129 7.692087 4.725147 6.900431 3.444774 7.572103 2.173093 8.694769 3.924270 7.333981 1.094864 9.488146 3.445679 8.264873 2.179561 9.297625 4.743834 7.970611 2.490890 9.106584 5.018781 6.626620 0.000000 9.433847 5.332044 7.031247 7.467469 7.988307 5.905956 5.832756 7.677691 5.049332 6.878684 4.724866 7.555356 3.444880 8.687765 2.173029 7.308591 3.924312 9.482763 1.094863 8.243621 3.445600 9.286028 2.179606 7.961974 4.733559 9.103733 2.490153 6.590281 5.018832 10.408399 0.000000 6.695538 9.398076 7.598114 8.096355 8.763216 4.892776 6.515998 6.018058 7.461146 4.665387 6.760669 3.446944 6.796123 3.928551 7.319861 2.172399 6.696795 3.445818 7.714002 1.094988 7.132888 2.181724 7.628888 6.348978 7.200305 5.023154 7.684051 2.523934 6.586498 4.349738 8.333471 0.000000 9.392708 6.699782 7.596130 8.759238 8.099032 6.487949 4.895015 7.456386 6.017635 6.750025 4.665966 6.796523 3.446919 7.332485 3.928152 6.691802 2.172351 7.733419 3.445657 7.136413 1.095004 7.644293 2.181719 7.199182 6.344714 7.698378 5.022714 6.570130 2.523671 8.359655 4.349737 7.362777 0.000000 6.764980 10.373327 8.236234 8.988984 9.045888 6.149736 6.966353 6.336509 8.475255 5.415378 7.623244 3.926986 7.906753 3.438747 8.778139 3.436934 7.584856 2.178981 9.295424 2.181656 8.185412 1.095612 9.024484 6.328747 8.495803 4.335716 9.242219 4.354716 7.111105 2.508467 10.091890 2.512700 8.216364 0.000000 10.359231 6.773070 8.231452 9.037507 8.991733 6.930896 6.151688 8.464232 6.335066 7.604361 5.415827 7.894910 3.927324 8.777690 3.438752 7.564438 3.437132 9.298491 2.179071 8.170590 2.181678 9.021288 1.095606 8.490074 6.321108 9.245609 4.335380 7.078950 4.354746 10.101503 2.508775 8.196215 2.512676 9.648829 0.000000 C16H12Br2O4S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 448.0417999999998 AuxInfo=1/0/N:22,23,18,20,19,21,14,16,15,17,12,13,10,11,8,9,1,2,6,7,4,5,3/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1,20.1,21.1,22.1/rA:35BrBrSO1O1O1O1CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s3;;;s1s3;s2s3;s6s8;s7s9;s10;s11;s12;s13;s12;s13;s14;s15;s16;s17;s18s20;s19s21;s8;s9;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1991991 0.1315739 0.0867833 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= 13530 NPrTT= 67649 LenC2= 11876 LenP2D= 36924. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 264 RedAO= T EigKep= 1.01D-03 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 253 254 254 254 254 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -1340.50350040775 -1338.15129403964 2.352206368113 -1339.98682751371 -1.835533474077 -1338.97241681132 1.014410702391 -1341.15989361607 -2.187476804749 -1341.15318342138 0.006710194688 -1341.16995741440 -0.016773993013 -1341.18692429067 -0.016966876276 -1341.18693959758 -0.000015306911 -1341.18700498982 -0.000065392236 -1341.18702126419 -0.000016274373 -1341.18702210639 -0.000000842196 -1341.18702246543 -0.000000359044 -1341.18702251022 -0.000000044786 -1341.18702253775 -0.000000027537 -1341.18702255060 -0.000000012845 -1341.18702255503 -0.000000004432 -1341.18702255572 -0.000000000684 -1341.18702255580 -0.000000000083 -1341.18702255579 0.000000000006 -1341.18702256 20 1.317892063809e+03 -7.027967952349e+03 2.422562370215e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 231304 IEndB= 231304 NGot= 402653184 MDV= 402508481 LenX= 402508481 LenY= 402438344 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. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 402652566 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 790000000 NMat= 108 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 108 NMatS0= 108 NMatT0= 0 NMatD0= 108 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 106 vectors produced by pass 0 Test12= 1.52D-14 1.00D-09 XBig12= 7.88D+02 1.31D+01. AX will form 106 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.52D-14 1.00D-09 XBig12= 3.56D+02 4.79D+00. 105 vectors produced by pass 2 Test12= 1.52D-14 1.00D-09 XBig12= 1.24D+00 2.72D-01. 105 vectors produced by pass 3 Test12= 1.52D-14 1.00D-09 XBig12= 9.80D-04 6.25D-03. 92 vectors produced by pass 4 Test12= 1.52D-14 1.00D-09 XBig12= 3.37D-07 6.47D-05. 18 vectors produced by pass 5 Test12= 1.52D-14 1.00D-09 XBig12= 4.15D-11 6.90D-07. 3 vectors produced by pass 6 Test12= 1.52D-14 1.00D-09 XBig12= 7.51D-15 8.55D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 534 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 260.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 313.433 0.083 288.867 33.603 -0.255 177.790 587.430 -0.017 549.638 129.296 -1.084 465.436 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5669.800S 2018-04-12T21:05:21.000+02:00 -88.28415 -18.79422 -18.79384 -18.76261 -18.76261 -10.03382 -10.03353 -10.00691 -10.00677 -9.95115 -9.95096 -9.94377 -9.94358 -9.94226 -9.94212 -9.93807 -9.93792 -9.93758 -9.93743 -9.93680 -9.93666 -7.87593 -5.89592 -5.89368 -5.89319 -0.99390 -0.98743 -0.96371 -0.87506 -0.81210 -0.81154 -0.79095 -0.79073 -0.72575 -0.72470 -0.70803 -0.70764 -0.69387 -0.67249 -0.62515 -0.59866 -0.58430 -0.57554 -0.56614 -0.53111 -0.51982 -0.49768 -0.49543 -0.45923 -0.45477 -0.45284 -0.44230 -0.43554 -0.43331 -0.42328 -0.42182 -0.41216 -0.40519 -0.40438 -0.39919 -0.39616 -0.38893 -0.38424 -0.37302 -0.36603 -0.34595 -0.34426 -0.34372 -0.33911 -0.33040 -0.33012 -0.29032 -0.27748 -0.27554 -0.27331 -0.26008 -0.25932 -0.25819 -0.25756 -0.24864 -0.24578 -0.23957 -0.23411 -0.23399 -0.23011 -0.14542 -0.12983 -0.11513 -0.07660 -0.07239 -0.06709 -0.06665 -0.04958 -0.02966 -0.02208 -0.01334 0.01824 0.03970 0.04236 0.05666 0.05686 0.06105 0.06411 0.07908 0.07961 0.08978 0.09033 0.10204 0.11046 0.11058 0.11390 0.11517 0.12168 0.13780 0.14427 0.14569 0.14583 0.15222 0.16684 0.18502 0.18566 0.18851 0.20217 0.20338 0.21546 0.22830 0.23556 0.23835 0.24298 0.25368 0.25925 0.26619 0.26670 0.28518 0.30234 0.30638 0.30685 0.31135 0.32174 0.32633 0.32764 0.33413 0.33739 0.34181 0.34471 0.34621 0.35395 0.35527 0.35810 0.36215 0.37237 0.37416 0.37667 0.37910 0.38041 0.38641 0.39241 0.39596 0.39693 0.40308 0.41248 0.41271 0.42473 0.42796 0.43452 0.44118 0.44403 0.45368 0.46044 0.46329 0.48089 0.48457 0.48983 0.49331 0.51045 0.51110 0.55254 0.56037 0.56481 0.57662 0.58048 0.58887 0.59595 0.59629 0.60892 0.61215 0.63593 0.63906 0.65007 0.65701 0.66028 0.69813 0.70414 0.72464 0.74928 0.75370 0.76122 0.76589 0.77795 0.80799 0.82735 0.83092 0.85411 0.87480 0.87497 0.88866 0.90066 0.91755 0.91882 0.93273 0.94613 0.94786 0.96027 0.96925 0.97225 0.97781 1.02306 1.02973 1.03238 1.09934 1.10524 1.12658 1.14424 1.14532 1.16429 1.21566 1.23246 1.25641 1.28873 1.31036 1.31860 1.39882 1.46214 1.46238 1.48991 1.67920 1.74317 5.12245 5.12782 5.14713 6.72502 7.03049 7.38709 22.26178 22.27592 22.46330 22.46358 22.52285 22.52452 22.54172 22.55050 22.56966 22.57698 22.64637 22.64709 22.65433 22.65827 22.74285 22.74403 41.42323 41.44021 41.52005 41.54906 191.59697 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 Br Br S O O O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H 0.140691 0.140648 1.002761 -0.507348 -0.507034 -0.227519 -0.226892 -0.817218 -0.817062 0.285210 0.283941 0.323403 0.324707 -0.311453 -0.311257 -0.337744 -0.338353 -0.236973 -0.237125 -0.223238 -0.223062 -0.216001 -0.216187 0.374675 0.374538 0.255515 0.254878 0.277479 0.277454 0.239605 0.239543 0.239836 0.239749 0.239929 0.239905 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Br Br S O O O O C C C C C C C C C C C C C C C C 0.140691 0.140648 1.002761 -0.507348 -0.507034 -0.227519 -0.226892 -0.442544 -0.442523 0.285210 0.283941 0.323403 0.324707 -0.055939 -0.056379 -0.060265 -0.060899 0.002631 0.002418 0.016598 0.016687 0.023929 0.023718 0.00000 2.18154303e-02 3.97430972e+00 -5.30657903e-03 3.13432790e+02 8.33263799e-02 2.88867307e+02 3.36028028e+01 -2.54839012e-01 1.77790410e+02 -7.2650 -0.0014 -0.0012 -0.0009 5.3804 5.6643 12.9922 18.9095 29.5353 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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 12.9888 18.2207 29.5314 37.3763 42.8729 44.1239 83.7846 88.9669 107.7482 112.8021 115.3147 142.9990 144.7694 156.9141 158.3030 161.2126 184.2021 202.8005 222.6796 288.6149 295.2686 368.6012 398.0156 398.2012 408.2072 423.1529 424.5770 446.9464 450.0217 531.1614 536.2932 569.4190 587.5381 612.2415 612.2746 657.6896 662.9884 689.3460 690.0526 711.8791 714.8823 777.9954 778.1990 805.3506 805.5315 822.2799 856.7293 856.8403 931.4314 949.3628 949.5047 988.2542 988.9094 991.1604 993.6456 994.3129 995.0501 1012.7830 1012.8828 1026.3099 1027.7028 1076.1899 1084.8035 1094.5323 1094.9686 1156.8400 1159.0204 1177.3932 1177.4423 1193.3046 1194.6606 1261.0121 1265.0284 1323.1783 1323.2679 1391.5590 1391.6023 1437.3361 1437.6528 1479.1042 1479.3137 1538.2696 1544.3382 1588.0209 1588.7681 1608.9910 1609.2479 3121.0167 3122.9103 3135.5632 3135.5748 3145.2049 3145.2343 3154.4569 3154.5296 3164.9527 3165.0246 3174.5934 3174.6630 7.1613 12.9697 7.5845 6.2799 4.2808 5.7782 14.7752 8.0186 7.3814 14.0633 10.1360 10.7218 14.6505 12.8604 6.6164 6.3728 10.4528 10.6459 8.7545 8.0069 9.0292 13.2986 2.7914 2.7976 11.9689 4.0039 3.9914 8.0244 9.2859 7.1161 7.2295 7.1578 6.8223 6.4465 6.4464 7.1049 7.1568 2.1756 2.1441 2.2834 2.2762 5.0126 5.1141 2.7053 2.6847 17.7480 1.2512 1.2509 5.8438 1.4127 1.4129 4.4167 5.8246 3.6156 1.8282 1.5090 2.7300 1.3476 1.3485 1.9715 2.0169 1.1838 1.2907 1.4709 1.4001 1.4432 1.4572 1.0657 1.0670 1.1237 1.1209 3.7954 3.9521 1.3279 1.3265 8.9960 9.0030 2.3042 2.3019 2.1984 2.2054 10.0810 9.9559 6.1361 6.2087 5.9829 6.0019 1.0871 1.0873 1.0857 1.0857 1.0882 1.0882 1.0926 1.0926 1.0965 1.0965 1.1015 1.1015 0.0007 0.0025 0.0039 0.0052 0.0046 0.0066 0.0611 0.0374 0.0505 0.1054 0.0794 0.1292 0.1809 0.1866 0.0977 0.0976 0.2090 0.2580 0.2558 0.3930 0.4638 1.0646 0.2605 0.2614 1.1751 0.4224 0.4239 0.9444 1.1080 1.1829 1.2251 1.3674 1.3876 1.4237 1.4238 1.8107 1.8534 0.6091 0.6015 0.6818 0.6854 1.7876 1.8247 1.0338 1.0264 7.0703 0.5411 0.5411 2.9871 0.7502 0.7505 2.5415 3.3561 2.0927 1.0635 0.8790 1.5926 0.8144 0.8151 1.2235 1.2551 0.8078 0.8949 1.0382 0.9890 1.1379 1.1533 0.8705 0.8716 0.9428 0.9425 3.5559 3.7263 1.3698 1.3686 10.2636 10.2723 2.8047 2.8032 2.8337 2.8435 14.0546 13.9900 9.1170 9.2337 9.1257 9.1576 6.2388 6.2479 6.2892 6.2892 6.3427 6.3428 6.4058 6.4062 6.4714 6.4715 6.5402 6.5406 0.0813 0.2650 0.8830 2.7972 0.0853 0.5154 0.0576 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