Gaussian 09 GINC-KIMIK2080 CBGUSER 000275510 EM64L-G09RevD.01 20-Mar-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 639.8270000000002 0 1 AuxInfo=1/0/N:22,25,17,18,20,21,24,27,11,12,14,15,10,13,16,19,23,26,28,29,1,2,3,4,6,7,8,9,5/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,26.1,28.1/rA:37BrBrBrBrOOO1OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;;;;s10;s10;s10;s5s11;s5s12;s13;s11;s12;s1s13;s14;s15;s17;s2s16;s6s20s22;s18;s3s19;s7s21s25;s4s23s26;s8s9s16;s17;s18;s20;s21;s22;s25;s6;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6938.inp" -scrdir="/scratch/" chk=000275510.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 000275510 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 79 79 79 79 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 78.9183361 78.9183361 78.9183361 78.9183361 15.9949146 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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 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 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 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 R37 R38 R39 R40 1 2 3 4 5 5 6 6 7 8 8 9 10 10 10 11 11 12 12 13 13 14 15 16 16 17 17 18 18 19 20 20 21 21 22 22 23 25 25 26 19 23 26 28 14 15 24 36 27 29 37 29 11 12 13 14 17 15 18 16 19 20 21 23 29 22 30 25 31 26 24 32 27 33 24 34 28 27 35 28 1.8932 1.8942 1.892 1.89 1.3777 1.4022 1.3625 0.9938 1.213 1.3716 0.9999 1.2021 1.4496 1.3622 1.4862 1.4167 1.415 1.4674 1.4672 1.4035 1.4063 1.3993 1.3458 1.4017 1.496 1.3846 1.094 1.3414 1.0927 1.4014 1.397 1.0898 1.477 1.0892 1.4164 1.0861 1.4009 1.4943 1.0915 1.405 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A61 A62 A63 14 24 29 11 11 12 10 10 14 10 10 15 10 10 16 5 5 11 5 5 12 13 13 23 11 11 22 12 12 25 1 1 13 14 14 24 15 15 27 17 17 24 2 2 16 6 6 20 18 18 27 3 3 19 7 7 21 4 4 23 8 8 9 5 6 8 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 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 15 36 37 12 13 13 14 17 17 15 18 18 16 19 19 11 20 20 12 21 21 23 29 29 22 30 30 25 31 31 13 26 26 24 32 32 27 33 33 24 34 34 16 28 28 20 22 22 27 35 35 19 28 28 21 25 25 23 26 26 9 16 16 118.9389 112.65 112.5185 119.9133 118.232 121.8545 118.2465 124.1775 117.5752 120.2231 124.8531 114.9231 120.6369 120.287 119.0741 122.7992 114.1668 123.0339 119.8679 115.2401 124.8909 120.5315 120.0626 119.4026 121.1348 119.2242 119.6397 121.8628 116.6418 121.4949 118.9343 120.5369 120.5284 116.8891 121.5058 121.605 120.0067 123.1997 116.7936 119.0443 120.5516 120.4041 118.6915 121.1121 120.1963 115.5249 122.1528 122.3221 122.7732 122.6323 114.5942 119.9922 119.9621 120.0456 122.7471 121.7142 115.5386 120.0667 120.3109 119.6223 121.7284 108.9736 129.2976 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 15 15 14 14 36 36 37 37 12 12 13 13 11 11 13 13 11 11 12 12 10 10 17 17 10 10 14 14 10 10 18 18 10 10 15 15 10 10 19 19 10 10 16 16 5 5 11 11 5 5 12 12 13 13 29 29 13 13 23 23 11 11 30 30 12 12 31 31 1 1 13 13 14 14 32 32 15 15 33 33 17 17 34 34 2 2 16 16 18 18 35 35 3 3 19 19 5 5 5 5 6 6 8 8 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 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 16 16 16 16 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 25 25 25 25 26 26 26 26 14 14 15 15 24 24 29 29 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 15 15 15 15 18 18 18 18 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 29 29 29 29 22 22 22 22 25 25 25 25 26 26 26 26 24 24 24 24 27 27 27 27 24 24 24 24 28 28 28 28 27 27 27 27 28 28 28 28 11 20 12 21 20 22 9 16 14 17 14 17 15 18 15 18 16 19 16 19 5 20 5 20 22 30 22 30 5 21 5 21 25 31 25 31 23 29 23 29 1 26 1 26 24 32 24 32 27 33 27 33 2 28 2 28 8 9 8 9 24 34 24 34 27 35 27 35 3 28 3 28 6 22 6 22 7 25 7 25 6 20 6 20 4 26 4 26 7 21 7 21 4 23 4 23 0.0003 179.8693 0.063 179.691 179.7669 -0.3799 -1.1483 179.0674 1.2256 -179.1019 -178.617 1.0555 -1.187 179.1242 178.6497 -1.0391 -85.1717 94.3061 94.9889 -85.5333 -0.6276 179.5148 179.678 -0.1795 -179.481 0.9344 0.1935 -179.3911 0.5491 -179.0407 -179.7326 0.6777 179.1409 -1.1103 -0.5625 179.1863 179.5534 -1.1157 0.0694 179.4003 -0.0423 -179.8433 179.4435 -0.3575 -179.8982 0.19 -0.0295 -179.9412 -179.8007 0.2297 -0.194 179.8364 -179.7148 0.3004 0.9499 -179.0349 96.6228 -83.1401 -84.0387 96.1983 -0.0022 -179.9599 179.5806 -0.377 -0.0047 179.7788 -179.7414 0.0421 0.4033 -179.521 -179.7989 0.2768 -179.9124 0.2346 -0.0008 -179.8537 179.4559 -0.3962 -0.5725 179.5753 179.9341 -0.2226 -0.1082 179.7351 -0.2407 179.6339 179.7437 -0.3817 -179.3535 0.5004 0.847 -179.2992 0.0448 -179.8295 179.9691 0.0949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 209 222 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 37 37 37 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= 17391 NPrTT= 88144 LenC2= 15409 LenP2D= 48659. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 310 RedAO= T EigKep= 2.69D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 209 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00094 0.01076 0.01211 0.01470 0.01637 0.01676 0.01699 0.01728 0.01778 0.01843 0.01878 0.01905 0.01930 0.01945 0.01991 0.02008 0.02036 0.02038 0.02039 0.02047 0.02056 0.02069 0.02079 0.02099 0.02114 0.02129 0.02160 0.02184 0.02228 0.02253 0.02309 0.02917 0.04077 0.04938 0.13679 0.15642 0.15999 0.16001 0.16003 0.16005 0.16042 0.16311 0.18282 0.18564 0.18713 0.19492 0.20333 0.22412 0.22434 0.22984 0.23749 0.24128 0.24646 0.24747 0.24968 0.24989 0.24996 0.24999 0.24999 0.25000 0.25000 0.25011 0.25058 0.25182 0.25297 0.25442 0.26204 0.26402 0.30732 0.31912 0.32815 0.33738 0.33943 0.34170 0.34420 0.34513 0.34650 0.34851 0.34966 0.35286 0.35425 0.36849 0.39030 0.41106 0.41458 0.41789 0.42390 0.43010 0.44396 0.44911 0.45248 0.45693 0.46310 0.46567 0.47061 0.47736 0.47926 0.48302 0.49020 0.51166 0.52356 0.52854 0.56348 0.78402 1.03935 RFO step: Lambda=-2.22048171D-07. 1 2 0.00077244 0.00000024 0.00000024 0.00000019 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 R37 R38 R39 R40 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 A61 A62 A63 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 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 3.67399 3.67520 3.66481 3.66254 2.63998 2.67672 2.63831 1.87005 2.42539 2.63470 1.88453 2.35475 2.74444 2.64609 2.83755 2.70586 2.69243 2.76660 2.74931 2.68220 2.68205 2.65052 2.59796 2.67171 2.85520 2.64669 2.06719 2.59685 2.06922 2.68394 2.66387 2.06322 2.77245 2.06582 2.69209 2.07209 2.67976 2.80324 2.06970 2.69129 2.10128 1.94635 1.91503 2.09600 2.07786 2.10932 2.07368 2.16499 2.04451 2.09242 2.16107 2.02962 2.09052 2.12317 2.06945 2.11744 2.02688 2.13887 2.08549 2.04594 2.15173 2.10795 2.07322 2.10112 2.11967 2.07860 2.08487 2.12088 2.06193 2.10036 2.05735 2.11144 2.11433 2.06788 2.10727 2.10802 2.10371 2.11118 2.06828 2.08554 2.09776 2.09988 2.06113 2.11867 2.10331 2.03300 2.14031 2.10987 2.13169 2.12189 2.02960 2.09653 2.09743 2.08922 2.13664 2.11781 2.02873 2.09635 2.10479 2.08204 2.15710 1.93804 2.18801 -0.00307 3.13792 0.00158 3.13656 3.13409 -0.01043 -0.00113 -3.13459 0.01062 -3.12848 -3.12811 0.01597 -0.01215 -3.14076 3.12653 -0.00208 -1.64811 1.48337 1.49637 -1.65534 -0.00293 3.13931 3.13634 -0.00460 -3.13827 0.01254 0.00577 -3.12660 0.00612 -3.12843 3.13569 0.00113 3.12702 -0.02140 -0.00202 3.13275 3.12012 -0.06680 -0.01167 3.08460 0.02780 -3.12664 -3.12378 0.00496 -3.14123 0.00325 -0.00025 -3.13896 -3.13403 0.00254 0.00068 3.13724 -3.12124 0.00788 0.06640 -3.08766 1.45471 -1.67857 -1.73202 1.41788 -0.00215 -3.14071 3.13019 -0.00838 0.00111 3.13796 -3.13351 0.00334 -0.00648 3.13389 -3.13483 0.00555 -3.14034 0.00413 -0.00164 -3.14035 3.13827 -0.00160 0.00159 -3.13828 -3.14152 -0.00298 -0.00296 3.13558 -0.00884 3.13152 -3.13755 0.00282 -3.13917 0.00072 0.00693 -3.13636 -0.01187 3.13096 3.13094 -0.00942 -0.00003 -0.00005 -0.00003 -0.00002 -0.00002 0.00005 0.00001 0.00002 -0.00016 0.00010 0.00002 -0.00012 -0.00003 -0.00002 -0.00002 0.00000 0.00000 -0.00003 -0.00002 -0.00002 0.00000 0.00001 -0.00003 -0.00007 -0.00009 -0.00002 0.00000 -0.00001 0.00000 -0.00006 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00000 -0.00004 0.00000 0.00004 -0.00004 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00005 -0.00006 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00009 0.00010 -0.00001 0.00000 0.00000 0.00000 -0.00005 0.00006 -0.00001 -0.00006 -0.00003 0.00008 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00003 0.00004 0.00002 0.00006 0.00000 0.00005 0.00002 0.00000 0.00000 0.00010 0.00001 0.00003 -0.00001 0.00003 0.00002 0.00003 0.00001 -0.00002 -0.00001 0.00002 0.00004 -0.00001 0.00000 0.00002 0.00004 0.00000 0.00000 0.00002 0.00000 -0.00005 -0.00002 0.00001 0.00003 0.00001 0.00000 0.00001 0.00000 0.00003 0.00000 0.00000 -0.00002 -0.00008 -0.00006 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00003 -0.00002 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00005 0.00004 -0.00001 0.00002 -0.00001 0.00000 0.00002 -0.00002 0.00011 -0.00011 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00003 0.00001 0.00001 -0.00001 -0.00001 0.00004 -0.00003 -0.00001 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-0.00050 -0.00020 -0.00023 -0.00037 -0.00015 -0.00029 -0.00010 -0.00009 -0.00005 -0.00003 0.00005 0.00006 -0.00003 -0.00001 -0.00040 -0.00069 0.00032 0.00002 0.00000 0.00002 0.00001 0.00003 0.00007 -0.00014 0.00003 -0.00019 0.00008 0.00006 0.00007 0.00004 -0.00006 0.00045 -0.00038 0.00014 -0.00011 0.00011 -0.00012 0.00009 0.00013 -0.00038 0.00043 -0.00009 3.67386 3.67496 3.66474 3.66251 2.63993 2.67693 2.63837 1.87009 2.42512 2.63507 1.88459 2.35464 2.74431 2.64609 2.83750 2.70587 2.69244 2.76648 2.74923 2.68218 2.68206 2.65054 2.59789 2.67158 2.85496 2.64665 2.06720 2.59684 2.06922 2.68385 2.66382 2.06322 2.77248 2.06581 2.69207 2.07208 2.67974 2.80324 2.06969 2.69130 2.10116 1.94634 1.91467 2.09600 2.07803 2.10916 2.07369 2.16498 2.04451 2.09245 2.16110 2.02957 2.09059 2.12315 2.06940 2.11750 2.02687 2.13882 2.08551 2.04583 2.15182 2.10800 2.07311 2.10118 2.11970 2.07858 2.08487 2.12090 2.06202 2.10024 2.05745 2.11131 2.11435 2.06791 2.10721 2.10807 2.10370 2.11113 2.06834 2.08551 2.09777 2.09991 2.06116 2.11865 2.10330 2.03302 2.14026 2.10990 2.13173 2.12181 2.02964 2.09627 2.09772 2.08920 2.13667 2.11787 2.02865 2.09623 2.10491 2.08205 2.15683 1.93787 2.18845 -0.00289 3.13791 0.00140 3.13650 3.13432 -0.01023 -0.00108 -3.13468 0.01075 -3.12833 -3.12819 0.01591 -0.01229 -3.14100 3.12661 -0.00210 -1.64797 1.48398 1.49629 -1.65494 -0.00308 3.13935 3.13617 -0.00458 -3.13823 0.01253 0.00584 -3.12659 0.00628 -3.12841 3.13594 0.00125 3.12696 -0.02138 -0.00217 3.13266 3.12064 -0.06620 -0.01161 3.08474 0.02802 -3.12712 -3.12310 0.00495 -3.14110 0.00336 -0.00031 -3.13903 -3.13412 0.00249 0.00071 3.13732 -3.12167 0.00776 0.06590 -3.08786 1.45449 -1.67894 -1.73217 1.41759 -0.00225 -3.14080 3.13014 -0.00841 0.00116 3.13802 -3.13353 0.00333 -0.00688 3.13320 -3.13451 0.00557 -3.14034 0.00415 -0.00163 -3.14032 3.13835 -0.00174 0.00162 -3.13847 -3.14143 -0.00292 -0.00289 3.13562 -0.00891 3.13197 -3.13792 0.00296 -3.13928 0.00083 0.00681 -3.13627 -0.01173 3.13058 3.13137 -0.00951 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000155 0.000026 0.004314 0.000772 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.426922e-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 R37 R38 R39 R40 1 2 3 4 5 5 6 6 7 8 8 9 10 10 10 11 11 12 12 13 13 14 15 16 16 17 17 18 18 19 20 20 21 21 22 22 23 25 25 26 19 23 26 28 14 15 24 36 27 29 37 29 11 12 13 14 17 15 18 16 19 20 21 23 29 22 30 25 31 26 24 32 27 33 24 34 28 27 35 28 1.9442 1.9448 1.9393 1.9381 1.397 1.4165 1.3961 0.9896 1.2835 1.3942 0.9973 1.2461 1.4523 1.4003 1.5016 1.4319 1.4248 1.464 1.4549 1.4194 1.4193 1.4026 1.3748 1.4138 1.5109 1.4006 1.0939 1.3742 1.095 1.4203 1.4097 1.0918 1.4671 1.0932 1.4246 1.0965 1.4181 1.4834 1.0952 1.4242 -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 = -0.0002|-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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A61 A62 A63 14 24 29 11 11 12 10 10 14 10 10 15 10 10 16 5 5 11 5 5 12 13 13 23 11 11 22 12 12 25 1 1 13 14 14 24 15 15 27 17 17 24 2 2 16 6 6 20 18 18 27 3 3 19 7 7 21 4 4 23 8 8 9 5 6 8 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 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 15 36 37 12 13 13 14 17 17 15 18 18 16 19 19 11 20 20 12 21 21 23 29 29 22 30 30 25 31 31 13 26 26 24 32 32 27 33 33 24 34 34 16 28 28 20 22 22 27 35 35 19 28 28 21 25 25 23 26 26 9 16 16 120.3946 111.5178 109.7232 120.092 119.0528 120.855 118.8129 124.045 117.1419 119.887 123.8203 116.2888 119.778 121.6489 118.5706 121.3201 116.1316 122.5483 119.4899 117.2237 123.2852 120.7765 118.7869 120.3852 121.4483 119.0953 119.4543 121.5175 118.1396 120.3417 117.8773 120.9766 121.1419 118.481 120.7379 120.7809 120.5335 120.962 118.5039 119.4927 120.1926 120.3145 118.094 121.391 120.511 116.4822 122.6308 120.8868 122.1369 121.5751 116.2874 120.1225 120.1741 119.7033 122.4202 121.3418 116.2379 120.112 120.5956 119.2924 123.5929 111.0417 125.3635 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 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 D87 D88 D89 D90 D91 D92 D93 D94 D95 15 15 14 14 36 36 37 37 12 12 13 13 11 11 13 13 11 11 12 12 10 10 17 17 10 10 14 14 10 10 18 18 10 10 15 15 10 10 19 19 10 10 16 16 5 5 11 11 5 5 12 12 13 13 29 29 13 13 23 23 11 11 30 30 12 12 31 31 1 1 13 13 14 14 32 32 15 15 33 33 17 17 34 34 2 2 16 16 18 18 35 35 3 3 19 5 5 5 5 6 6 8 8 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 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 16 16 16 16 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 25 25 25 25 26 26 26 14 14 15 15 24 24 29 29 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 15 15 15 15 18 18 18 18 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 29 29 29 29 22 22 22 22 25 25 25 25 26 26 26 26 24 24 24 24 27 27 27 27 24 24 24 24 28 28 28 28 27 27 27 27 28 28 28 11 20 12 21 20 22 9 16 14 17 14 17 15 18 15 18 16 19 16 19 5 20 5 20 22 30 22 30 5 21 5 21 25 31 25 31 23 29 23 29 1 26 1 26 24 32 24 32 27 33 27 33 2 28 2 28 8 9 8 9 24 34 24 34 27 35 27 35 3 28 3 28 6 22 6 22 7 25 7 25 6 20 6 20 4 26 4 26 7 21 7 21 4 23 4 -0.1758 179.7894 0.0904 179.7114 179.5703 -0.5978 -0.0647 -179.5987 0.6084 -179.2489 -179.2277 0.915 -0.6963 -179.9525 179.1367 -0.1194 -94.4297 84.991 85.7355 -94.8437 -0.1679 179.8692 179.6993 -0.2636 -179.8097 0.7187 0.3308 -179.1408 0.3509 -179.246 179.6616 0.0647 179.1651 -1.2259 -0.1155 179.4934 178.7698 -3.8271 -0.6687 176.7344 1.5929 -179.1433 -178.9796 0.2842 -179.979 0.1864 -0.0143 -179.8489 -179.5664 0.1454 0.039 179.7508 -178.834 0.4517 3.8044 -176.91 83.3489 -96.1751 -99.2375 81.2385 -0.1232 -179.9496 179.3465 -0.4799 0.0637 179.7919 -179.5367 0.1915 -0.3715 179.5589 -179.6125 0.3179 -179.9283 0.2366 -0.0938 -179.9288 179.8098 -0.0917 0.091 -179.8105 -179.9956 -0.1708 -0.1694 179.6553 -0.5066 179.4231 -179.7684 0.1614 -179.8612 0.0414 0.3971 -179.7003 -0.6798 179.3908 179.3899 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 639.8270000000002 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0.27342 -0.03889 1.17444 0.81396 0.78053 0.30763 0.89532 0.85482 0.79381 -0.08234 -0.07200 0.19181 1.17442 0.81391 0.75750 0.57583 0.91383 0.96067 0.73536 0.09106 0.12026 0.23081 1.17439 0.81387 0.73237 0.71355 0.90170 0.84484 0.83218 -0.02834 0.24211 -0.05690 1.17449 0.81392 0.78833 0.33053 0.91392 0.89164 0.72600 0.00112 0.06323 0.16836 1.17438 0.81388 0.72903 0.75588 0.80983 0.84688 0.92485 -0.05496 0.24198 -0.01025 1.17450 0.81371 0.80083 0.28427 0.78474 0.81723 0.89018 0.22037 0.06252 0.17422 0.51415 0.23743 0.51576 0.24390 0.50566 0.19657 0.50807 0.20303 0.51642 0.24776 0.51209 0.23389 0.47912 0.15476 0.46612 0.14154 3.2563 -8.8583 0.3243 9.4434 -207.1733 -205.7922 -195.5084 21.9856 -1.8400 -5.9345 -4.3487 -2.9675 7.3162 21.9856 -1.8400 -5.9345 -318.9939 -246.1284 125.5561 -74.2573 -36.8199 37.7837 -118.6080 -13.0407 43.1620 -6.3513 -10565.8363 -4779.7474 -3158.9218 311.8411 136.6952 1194.7261 189.0459 148.5136 0.7426 -2944.3487 -2294.8344 -1407.4831 56.9324 23.5443 70.5488 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 0 0 639.8270000000002 AuxInfo=1/0/N:22,25,17,18,20,21,24,27,11,12,14,15,10,13,16,19,23,26,28,29,1,2,3,4,6,7,8,9,5/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,26.1,28.1/rA:37BrBrBrBrOOO1OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;;;;s10;s10;s10;s5s11;s5s12;s13;s11;s12;s1s13;s14;s15;s17;s2s16;s6s20s22;s18;s3s19;s7s21s25;s4s23s26;s8s9s16;s17;s18;s20;s21;s22;s25;s6;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.708959 0.000000 3.394220 5.854194 0.000000 5.853074 3.403500 3.385464 0.000000 5.008989 7.959576 8.027908 9.157094 0.000000 6.916537 9.514091 9.368341 10.454274 4.760927 0.000000 7.105564 9.307167 9.561788 10.481844 4.794916 9.550583 0.000000 5.922093 3.717367 6.949463 6.133134 4.944614 6.318652 7.565449 0.000000 6.144272 3.520248 7.041515 6.072951 5.299427 8.103020 6.226586 2.327885 0.000000 3.147463 5.406252 5.465324 6.299286 2.859106 5.690207 5.606510 3.278644 3.563035 0.000000 3.643588 6.174761 6.155755 7.104607 2.466087 4.240500 6.425225 3.438813 4.470653 1.452293 0.000000 3.761530 6.104599 6.253992 7.132721 2.488246 6.450514 4.207169 4.045154 3.618080 1.400253 2.471658 0.000000 2.893903 4.237104 4.259820 4.798125 4.360350 6.609765 6.538243 3.182565 3.369365 1.501569 2.545948 2.524302 0.000000 4.565757 7.428432 7.428542 8.518748 1.397015 3.668592 6.053104 4.328320 5.249642 2.482718 1.431882 2.844819 3.851803 0.000000 4.680467 7.400173 7.536786 8.573134 1.416457 6.060452 3.644890 4.839440 4.579086 2.479325 2.857996 1.464020 3.867053 2.441386 0.000000 4.223031 2.893256 4.772032 4.247317 5.221067 7.281780 7.099328 2.395704 2.452517 2.527101 3.442276 3.360930 1.419359 4.718342 4.689659 0.000000 3.948023 6.082072 5.974626 6.819213 3.734057 3.735591 7.844006 3.526980 5.115609 2.540863 1.424774 3.799509 2.982122 2.437549 4.280190 3.680660 0.000000 4.182567 5.966476 6.194402 6.901226 3.782822 7.901783 3.662325 4.693909 3.517650 2.518950 3.835407 1.454870 2.981209 4.296581 2.479254 3.561863 5.057366 0.000000 1.944192 4.765779 2.922807 4.256828 5.237819 7.167949 7.233790 4.467363 4.634362 2.550598 3.393416 3.455117 1.419281 4.686456 4.759078 2.440439 3.569848 3.714947 0.000000 5.518236 8.405201 8.355853 9.494540 2.375910 2.385694 7.168880 5.117802 6.390621 3.789128 2.485677 4.246237 5.030996 1.402597 3.689998 5.834562 2.837765 5.696029 5.771517 0.000000 5.670179 8.330747 8.509855 9.558575 2.382864 7.139456 2.412207 5.924097 5.268544 3.753577 4.231368 2.498512 5.021911 3.669786 1.374783 5.760294 5.651699 2.867067 5.853120 4.756841 0.000000 5.003210 7.222184 7.071409 7.979996 4.205921 2.474589 8.744613 4.443598 6.272824 3.816237 2.464505 4.935070 4.382643 2.809840 5.101804 5.013670 1.400568 6.288567 4.887666 2.465437 6.420482 0.000000 4.765578 1.944834 4.248786 2.919754 6.605605 8.343460 8.213237 3.335371 3.290677 3.831866 4.698788 4.656273 2.463139 6.044871 6.042777 1.413807 4.678940 4.623443 2.821765 7.100011 7.067231 5.958365 0.000000 5.693191 8.306060 8.188600 9.247518 3.667848 1.396135 8.441820 5.157157 6.829239 4.296257 2.845364 5.106448 5.232251 2.416635 4.856361 5.946075 2.440411 6.549639 5.842701 1.409659 6.037685 1.424590 7.053251 0.000000 5.250179 7.065416 7.325489 8.068443 4.241602 8.765341 2.414204 5.794669 4.354145 3.764152 4.939126 2.468873 4.355238 5.096960 2.825179 4.863975 6.257322 1.374194 5.019355 6.444714 2.505446 7.400113 5.876077 7.473288 0.000000 2.939299 4.266897 1.939335 2.931617 6.627067 8.255127 8.332269 5.048645 5.138382 3.856484 4.673550 4.731326 2.473156 6.029666 6.103548 2.832762 4.603937 4.746127 1.420278 7.058441 7.148418 5.864160 2.452625 6.977212 6.007734 0.000000 5.974541 8.242232 8.476897 9.396818 3.745542 8.494166 1.283461 6.404037 5.218292 4.323079 5.172617 2.923877 5.286020 4.908453 2.468173 5.897336 6.584846 2.501530 6.026739 6.110054 1.467118 7.531585 7.059782 7.320733 1.483411 7.171634 0.000000 4.267141 2.943865 2.926727 1.938132 7.219566 8.793296 8.783403 4.587038 4.589701 4.361374 5.213634 5.228834 2.860055 6.612602 6.655301 2.458765 5.079907 5.138188 2.459672 7.645397 7.685949 6.342633 1.418066 7.519598 6.393076 1.424167 7.637166 0.000000 5.406268 3.122832 6.281392 5.449046 4.986029 7.219619 6.786035 1.394224 1.246080 2.894087 3.634170 3.422741 2.522463 4.627370 4.491203 1.510907 4.043034 3.686956 3.819344 5.696598 5.455973 5.219335 2.538237 5.938004 4.796393 4.342521 5.644343 3.843151 0.000000 3.774895 5.317193 5.190020 5.831133 4.632801 4.628170 8.354504 3.373514 4.977408 2.780829 2.177701 4.169336 2.624566 3.432878 4.946216 3.153117 1.093912 5.222434 3.028048 3.931621 6.314538 2.159859 3.898072 3.431560 6.526137 3.809936 7.073664 4.188734 3.795106 0.000000 4.018546 5.182155 5.441363 5.926097 4.672186 8.415109 4.556853 4.600651 3.275486 2.757849 4.201207 2.195059 2.620023 4.952937 3.471703 3.009431 5.219520 1.094985 3.196050 6.348542 3.961842 6.553493 3.828399 7.029082 2.146541 3.979355 3.496260 4.257570 3.406365 5.153038 0.000000 6.360129 9.374375 9.339730 10.546096 2.595214 2.609639 7.194517 5.980768 7.124869 4.656166 3.472916 4.867447 5.992474 2.173643 4.010632 6.797774 3.929573 6.273876 6.745747 1.091809 4.829015 3.457810 8.103358 2.180471 6.835279 8.069493 6.267768 8.677249 6.552100 5.023426 7.042948 0.000000 6.490780 9.312255 9.476177 10.604787 2.605167 7.151265 2.679715 6.673091 6.165256 4.630932 4.854079 3.490304 5.987730 4.000036 2.152083 6.738598 6.232748 3.960173 6.816251 4.832670 1.093183 6.809875 8.078117 6.205226 3.499113 8.148610 2.208674 8.714609 6.352204 7.011384 5.055000 4.655085 0.000000 5.569412 7.438649 7.237268 8.037766 5.302224 2.740477 9.814407 4.943868 6.947541 4.707360 3.456091 5.917570 5.024892 3.906324 6.177244 5.531282 2.169926 7.218546 5.384647 3.456703 7.506691 1.096505 6.280970 2.192870 8.386010 6.163673 8.589065 6.575328 5.816786 2.489936 7.381180 4.362519 7.906356 0.000000 5.871656 7.281890 7.583231 8.187702 5.335616 9.842853 2.638528 6.496214 4.771939 4.673460 5.936463 3.472444 5.023616 6.176768 3.919383 5.391982 7.205199 2.159654 5.566068 7.533505 3.482745 8.400677 6.218505 8.537243 1.095236 6.370721 2.199799 6.674177 5.364432 7.376466 2.500845 7.929889 4.386415 9.357675 0.000000 7.193663 9.562982 9.373556 10.385630 5.595380 0.989586 10.388511 6.551664 8.497326 6.163797 4.720136 7.070431 6.903199 4.397547 6.832096 7.507654 3.930976 8.503066 7.372948 3.234773 7.977527 2.542668 8.447611 1.985443 9.455931 8.339099 9.290810 8.836431 7.525102 4.652860 8.919980 3.583952 8.056341 2.385769 10.515838 0.000000 6.782401 4.265089 7.920297 6.982617 5.126579 6.554978 7.586607 0.997251 2.422249 3.935238 4.025145 4.472680 4.053089 4.652709 5.057487 3.268792 4.222404 5.092846 5.392516 5.354302 6.012210 4.972854 4.183664 5.488150 6.032959 6.005802 6.506109 5.499148 1.968964 4.227610 5.114125 6.093085 6.670463 5.497451 6.723843 6.839235 0.000000 0.1164729 0.0646841 0.0598254 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= 301 301 301 301 301 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 17391 NPrTT= 88144 LenC2= 15375 LenP2D= 48386. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 310 RedAO= T EigKep= 3.29D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 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= 301 301 301 301 301 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1194.60388317371 -1193.85321839110 0.750664782611 -1194.51018446586 -0.656966074764 -1194.98130402235 -0.471119556486 -1194.98671007302 -0.005406050674 -1195.06027874675 -0.073568673728 -1195.06660411021 -0.006325363464 -1195.06788490237 -0.001280792154 -1195.06798346150 -0.000098559133 -1195.06800760268 -0.000024141178 -1195.06800959936 -0.000001996683 -1195.06801067385 -0.000001074487 -1195.06801074438 -0.000000070532 -1195.06801076750 -0.000000023124 -1195.06801077047 -0.000000002964 -1195.06801077086 -0.000000000389 -1195.06801077089 -0.000000000035 -1195.06801077080 0.000000000090 -1195.06801077 18 1.155671765502e+03 -7.784475423347e+03 2.925830630915e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 310644 IEndB= 310644 NGot= 402653184 MDV= 402455591 LenX= 402455591 LenY= 402359050 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. 1.28113940e+00 -3.48511023e+00 1.27608406e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 35 35 35 35 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.012198672 0.001832106 -0.015783223 0.009234321 -0.001684439 0.018041503 0.009685403 0.000304305 -0.017877434 0.020627652 -0.002190115 -0.000028746 0.000117429 0.001186957 -0.000303303 -0.014814845 -0.027370351 0.000444972 -0.043249526 0.083154434 -0.001615034 -0.004154273 -0.029159319 0.004889658 -0.016382811 0.061679612 0.032121942 0.007224015 -0.023082663 0.003579467 0.004111615 0.004013007 -0.000607404 -0.014346787 0.034332489 0.000951884 -0.005201325 0.003840179 -0.000962687 -0.013382087 -0.009759073 0.000795389 0.007090501 -0.012742110 -0.000047559 0.000797373 0.003150678 0.000956565 0.011297105 0.003273970 -0.000751913 0.013274615 -0.032925536 0.000065200 0.000373450 -0.000368358 0.005411512 0.005488554 0.003708570 -0.000079174 -0.002487020 0.029036959 -0.000082400 -0.002921348 -0.002116580 -0.000086940 -0.004460289 0.000315482 -0.002254926 0.004848229 0.003989919 0.000005805 -0.014956863 0.024180380 -0.000104156 0.000546120 -0.000268976 -0.000609317 0.039224420 -0.077656408 0.001380007 -0.000084734 0.000060287 0.000877956 0.010472721 -0.039940904 -0.024989730 -0.000200900 0.000231307 0.000137413 0.002305371 0.001113285 0.000131382 -0.000405037 0.000101354 -0.000024871 -0.002398247 -0.002943764 -0.000049418 0.002242242 -0.006541478 0.000091767 0.002820355 0.002117152 -0.000067530 -0.002264358 0.003724563 -0.000068661 0.002127628 0.003403078 -0.003487998 0.083154434 0.017297076 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1195.09035662651 -1195.09037837731 -0.000021750800 -1195.09037513364 0.000003243672 -1195.09037861300 -0.000003479360 -1195.09037873144 -0.000000118439 -1195.09037877974 -0.000000048304 -1195.09037878828 -0.000000008544 -1195.09037878869 -0.000000000404 -1195.09037878874 -0.000000000048 -1195.09037878880 -0.000000000068 -1195.09037879 10 1.154203134884e+03 -7.729413984752e+03 2.899117147115e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 310644 IEndB= 310644 NGot= 402653184 MDV= 402455591 LenX= 402455591 LenY= 402359050 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.845750 -18.843422 -18.826936 -18.802353 -18.730118 -10.077341 -10.019690 -10.019413 -10.016713 -10.014841 -10.008185 -10.007871 -9.997432 -9.987067 -9.986319 -9.973709 -9.972838 -9.958772 -9.956109 -9.946108 -9.941577 -9.934495 -9.931364 -9.918533 -9.909382 -1.051198 -1.030949 -1.006729 -0.972292 -0.918088 -0.876151 -0.830259 -0.818654 -0.813823 -0.799079 -0.776847 -0.775763 -0.754706 -0.729586 -0.726914 -0.706060 -0.697106 -0.688466 -0.647432 -0.626898 -0.615461 -0.603582 -0.577115 -0.573143 -0.561309 -0.554536 -0.512121 -0.508519 -0.506011 -0.498740 -0.475533 -0.461023 -0.457733 -0.444291 -0.438609 -0.428787 -0.428218 -0.421760 -0.420568 -0.417977 -0.414347 -0.407095 -0.401566 -0.392036 -0.386051 -0.384095 -0.374424 -0.372728 -0.365996 -0.354032 -0.346695 -0.344748 -0.335720 -0.334843 -0.331766 -0.326365 -0.314572 -0.310863 -0.309378 -0.307610 -0.297731 -0.293517 -0.289132 -0.278441 -0.270109 -0.265191 -0.258735 -0.254715 -0.252116 -0.247979 -0.228447 -0.198311 -0.185966 -0.132968 -0.123436 -0.105430 -0.100177 -0.090723 -0.080219 -0.067877 -0.056401 -0.050489 -0.044795 -0.041081 -0.000453 0.001055 0.003859 0.019265 0.020255 0.023504 0.024796 0.032907 0.039845 0.042989 0.049241 0.054512 0.056434 0.071902 0.072920 0.077465 0.079546 0.080283 0.081378 0.104024 0.108766 0.112391 0.124274 0.127857 0.131739 0.132392 0.146906 0.154920 0.165554 0.168701 0.172214 0.174788 0.186895 0.189106 0.199570 0.208029 0.217291 0.218623 0.223434 0.229960 0.238116 0.246578 0.249747 0.254608 0.269398 0.278464 0.278579 0.284505 0.286231 0.292779 0.296093 0.302441 0.306587 0.311805 0.317046 0.322838 0.329009 0.331240 0.331846 0.332826 0.340272 0.343597 0.346911 0.349810 0.352355 0.354781 0.359418 0.361554 0.364222 0.364866 0.369596 0.374591 0.380397 0.380687 0.388706 0.392355 0.398162 0.400732 0.404117 0.408236 0.413624 0.417565 0.420336 0.428992 0.433670 0.438023 0.446875 0.449581 0.453482 0.458662 0.465216 0.473242 0.477866 0.480925 0.486939 0.494962 0.500132 0.506711 0.508210 0.516503 0.521472 0.530452 0.536921 0.542515 0.549082 0.557057 0.568993 0.572169 0.580883 0.598437 0.605706 0.609899 0.618161 0.635193 0.640207 0.671824 0.676405 0.678361 0.704520 0.706657 0.721424 0.724114 0.737896 0.747486 0.764706 0.773656 0.780217 0.792153 0.799107 0.816041 0.821761 0.836916 0.847406 0.853315 0.866050 0.871604 0.886543 0.912779 0.932763 0.935179 0.941729 0.957402 0.969276 0.987823 0.991545 0.996068 1.001583 1.005830 1.017612 1.041739 1.050992 1.061941 1.091178 1.107802 1.118045 1.132741 1.154356 1.171488 1.185984 1.212818 1.248477 1.253629 1.295079 1.333765 1.356520 1.449701 1.476509 1.620672 1.680756 1.686814 1.713133 1.778793 6.758338 8.344055 8.873574 9.475772 22.201755 22.374698 22.421192 22.466018 22.496677 22.519800 22.534655 22.539815 22.552705 22.561731 22.585669 22.636901 22.638241 22.673998 22.679681 22.692896 22.740615 22.751542 22.786652 22.811014 41.433192 41.483105 41.513741 41.525116 41.579129 29.114773 29.115699 29.116602 29.116427 29.117689 15.955536 15.956779 15.956478 15.955891 15.955583 15.954098 15.957097 15.954422 15.952564 15.952138 15.952424 15.956673 15.952136 15.951926 15.953829 15.954238 15.952621 15.953488 15.953817 15.952389 2.515899 2.547547 2.587891 2.857690 2.589583 1.334843 1.365733 1.026264 1.440269 1.265693 0.688862 0.796216 1.452311 1.689169 1.387701 1.491403 1.695203 1.722910 1.702440 1.722711 1.713952 1.569188 1.644829 1.656414 1.631008 1.637542 1.491783 1.306964 1.417049 1.510196 1.587663 1.506690 1.509716 2.184721 1.567665 1.438440 1.354518 1.148592 1.295728 1.501420 1.427607 1.247980 1.363687 1.409000 1.405876 1.596452 1.420908 1.592707 2.138467 1.329162 0.973809 1.815624 1.483801 1.810733 2.168162 1.124539 1.594491 1.661713 1.188714 1.973661 0.883698 0.768911 0.896449 0.844185 1.970395 1.266960 1.022647 1.302204 1.324723 1.133248 1.584310 1.767148 2.389865 1.773887 1.364369 1.679767 1.576525 2.072629 1.542419 1.565446 1.700793 1.681563 1.554077 1.556668 1.768249 1.272615 1.504880 0.401442 0.587314 0.448220 1.155442 0.971859 1.195897 0.280819 0.967302 0.367097 0.708624 0.699775 0.737713 1.639235 0.503379 0.385068 1.070694 2.313085 1.580188 2.323385 1.231179 1.349423 1.824251 1.847234 1.513763 1.523392 1.846533 1.718326 1.370455 1.678400 1.499643 1.929452 1.481552 1.451459 1.668154 1.250342 1.347243 1.784206 1.510589 1.658269 1.990869 1.690912 1.381571 1.403412 1.553636 1.569124 1.384410 1.549944 1.649517 1.522247 1.445336 1.618662 1.689307 1.453524 1.567380 1.479079 1.716063 1.816270 1.719033 1.981241 1.789262 1.784276 1.800772 1.453740 1.769445 1.849106 1.906741 1.929263 1.790565 1.850226 2.174218 2.002664 1.688970 1.654103 1.747981 1.530600 1.887614 2.368054 1.680557 1.710775 1.955981 1.834582 1.556017 1.799208 1.630578 2.057426 1.899148 1.650496 1.794998 1.506754 1.815124 1.666225 1.899227 2.099148 1.947415 2.365200 1.961734 2.388716 2.285725 2.062258 1.813508 1.853562 2.868949 2.140362 2.501362 2.231528 2.407058 2.453661 2.149962 2.428169 2.565902 2.692951 3.093063 2.561423 2.426926 2.330054 2.107286 2.235596 2.288023 2.221277 2.545116 2.231266 2.640519 2.472042 2.632745 2.558789 2.351665 2.408351 2.642370 2.319546 2.534248 2.861878 2.622541 2.794985 2.639135 2.590859 2.631978 2.683147 2.638477 2.503900 2.853463 2.916063 2.799123 2.918126 2.959018 2.901416 2.950480 2.928733 2.886327 2.692632 3.038865 2.855135 2.805849 2.989297 3.053104 2.958068 3.109281 2.684110 3.011262 2.937923 3.237249 3.096903 3.024945 2.917881 3.052687 4.865051 5.162123 5.202891 5.164855 5.405748 3.231383 3.599423 3.711864 3.913033 57.399509 57.404614 57.408875 57.398749 57.406703 57.394795 57.399941 57.401961 57.393159 57.405942 57.403029 57.382095 57.387781 57.405428 57.402917 57.405172 57.393356 57.385633 57.364253 57.396843 105.852740 105.845668 105.840740 105.842155 105.842357 1.154203134884D+03 PT11045.500S 2018-03-20T09:32:47.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 Br Br Br Br O O O O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H 0.134204 0.128194 0.154348 0.155408 -0.247311 -0.405975 -0.197525 -0.391171 -0.148040 0.231687 0.169127 0.184795 0.306698 0.176300 0.233650 0.426428 -0.275054 -0.260585 -0.426704 -0.524927 -0.555693 -0.476307 -0.388302 0.342027 -0.373645 -0.169762 0.128466 -0.231505 -0.022564 0.248417 0.240336 0.297777 0.288895 0.235822 0.254022 0.366127 0.392343 0.00000 -10.07734 -10.01969 -10.01941 -10.01671 -10.01484 -10.00818 -10.00787 -9.99743 -9.98707 -9.98632 -9.97371 -9.97284 -9.95877 -9.95611 -9.94611 -9.94158 -9.93450 -9.93136 -9.91853 -9.90938 -1.05120 -1.03095 -1.00673 -0.97229 -0.91809 -0.87615 -0.83026 -0.81865 -0.81382 -0.79908 -0.77685 -0.77576 -0.75471 -0.72959 -0.72691 -0.70606 -0.69711 -0.68847 -0.64743 -0.62690 -0.61546 -0.60358 -0.57712 -0.57314 -0.56131 -0.55454 -0.51212 -0.50852 -0.50601 -0.49874 -0.47553 -0.46102 -0.45773 -0.44429 -0.43861 -0.42879 -0.42822 -0.42176 -0.42057 -0.41798 -0.41435 -0.40709 -0.40157 -0.39204 -0.38605 -0.38410 -0.37442 -0.37273 -0.36600 -0.35403 -0.34670 -0.34475 -0.33572 -0.33484 -0.33177 -0.32637 -0.31457 -0.31086 -0.30938 -0.30761 -0.29773 -0.29352 -0.28913 -0.27844 -0.27011 -0.26519 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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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 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 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|4 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 1.21700 0.80052 1.24043 1.35830 1.04884 0.39276 0.52374 0.25129 0.01234 0.01649 0.01539 1.21721 0.79550 1.27757 1.36337 1.00845 0.41612 0.52771 0.23063 0.02012 0.01612 0.00867 1.21742 0.79508 1.28560 1.35310 1.00229 0.42978 0.53053 0.22121 0.00155 0.01478 0.00368 1.21731 0.79472 0.89400 1.35116 1.39519 0.14206 0.52867 0.50943 0.00604 0.01412 0.00120 1.13229 0.85935 0.94604 0.90843 1.20702 0.98007 1.25698 0.36612 0.15620 0.44968 1.13231 0.85943 0.95029 0.89736 1.16686 0.98362 1.30426 0.40013 0.19716 0.52073 1.13256 0.85913 0.97692 0.87044 1.28574 1.10031 0.96587 0.41474 0.27482 0.36688 1.13238 0.85933 0.95646 0.89360 1.18351 1.14897 1.10816 0.41306 0.36283 0.32564 1.13257 0.85907 0.98139 0.86890 1.08871 1.10216 1.17182 0.37164 0.25003 0.34709 1.17433 0.81361 0.74656 0.47156 0.88746 0.93419 0.77451 -0.19784 -0.09477 0.27195 1.17424 0.81376 0.74353 0.47473 0.89318 0.92076 0.82807 -0.18160 -0.10610 0.23705 1.17430 0.81371 0.74771 0.51442 0.89730 0.93248 0.79124 -0.17848 -0.10834 0.21718 1.17432 0.81370 0.74637 0.46004 0.91059 0.79881 0.89520 -0.05548 0.25058 -0.28848 1.17441 0.81371 0.77071 0.34576 0.92952 0.79644 0.81286 -0.01259 -0.00989 0.19191 1.17445 0.81369 0.77198 0.33707 0.88173 0.82256 0.82642 -0.00522 -0.03656 0.20730 1.17430 0.81374 0.75352 0.41363 0.89990 0.81966 0.89700 -0.27005 0.17946 -0.08975 1.17437 0.81392 0.75334 0.57706 0.95427 0.90897 0.74971 0.14017 0.01143 0.21128 1.17437 0.81392 0.75405 0.55468 0.94752 0.91130 0.75956 0.14066 -0.00995 0.22783 1.17447 0.81376 0.72953 0.80425 0.87634 0.83214 0.82663 0.03926 0.27445 0.02285 1.17424 0.81407 0.74185 0.57747 0.95251 0.89188 0.81778 0.18470 0.10874 0.24190 1.17430 0.81399 0.74430 0.59116 0.94839 0.89549 0.79757 0.19551 0.11019 0.24826 1.17430 0.81412 0.74144 0.55839 0.89209 0.93767 0.81285 0.03333 0.19609 0.27591 1.17445 0.81385 0.73149 0.77315 0.89097 0.83355 0.81667 0.08328 0.27103 -0.02105 1.17449 0.81399 0.77768 0.33547 0.88483 0.84366 0.79074 -0.07879 -0.05762 0.19576 1.17445 0.81395 0.75805 0.58240 0.91078 0.95282 0.72743 0.08792 0.12269 0.23113 1.17447 0.81392 0.73281 0.73095 0.88693 0.83545 0.81523 -0.02506 0.24434 -0.03662 1.17455 0.81396 0.78597 0.34942 0.90575 0.87397 0.72021 -0.01373 0.04552 0.18622 1.17446 0.81392 0.72979 0.77110 0.79234 0.83697 0.91090 -0.02461 0.24345 -0.02101 1.17460 0.81374 0.79972 0.32990 0.76802 0.81275 0.86400 0.21499 0.05740 0.17363 0.51400 0.23905 0.51361 0.24441 0.50482 0.20126 0.50603 0.21024 0.51188 0.25710 0.50978 0.23480 0.48192 0.15238 0.46885 0.13706 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 36 37 Br Br Br Br O O O O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H 0.122895 0.118521 0.144978 0.146086 -0.262183 -0.412145 -0.247400 -0.383937 -0.173396 0.218425 0.202386 0.198479 0.294352 0.187160 0.206583 0.408587 -0.294529 -0.273929 -0.393674 -0.505139 -0.519174 -0.436191 -0.367402 0.319801 -0.361615 -0.172409 0.158159 -0.227301 -0.008750 0.246946 0.241977 0.293914 0.283725 0.231013 0.255413 0.365691 0.394083 0.00000 1.20355474e+00 -3.67695371e+00 9.36656174e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.0591 -9.3459 0.0238 9.8338 -208.3003 -210.7971 -195.4285 22.2545 -2.2644 -4.4670 -3.4583 -5.9551 9.4135 22.2545 -2.2644 -4.4670 -322.7658 -255.9988 131.1267 -68.9759 -36.8333 34.3668 -127.7642 -3.1153 17.4596 -2.7794 -10798.7811 -4966.3829 -3236.7735 288.3750 163.1208 1235.2291 -113.3249 143.7530 -241.1767 -3046.6752 -2352.4366 -1490.4240 -47.1049 71.2164 62.4885 0 -1195.0903788 7.903E-9 4.327E-5 -2.5711967,-4.4274976,6.9986943,16.5457049,-1.6835494,-3.3210712 C01 [X(C20H8Br4O5)] 1.2035547 -3.6769537 0.0093666 @ 0.000042362 0.000016805 0.000010200 -0.000028723 0.000012021 -0.000043048 -0.000062750 0.000018613 -0.000001821 -0.000017111 0.000019828 0.000023465 -0.000046570 -0.000062832 0.000014363 -0.000007168 0.000001952 -0.000003217 0.000064517 -0.000141741 0.000014184 -0.000019572 -0.000111748 0.000014571 -0.000008852 -0.000137180 -0.000009522 -0.000004371 -0.000040292 -0.000013373 0.000006578 0.000032488 0.000010408 0.000003396 -0.000001334 0.000001994 -0.000026706 0.000007377 0.000021172 0.000013338 0.000034984 -0.000011072 0.000075932 0.000072132 -0.000002743 0.000038167 -0.000009851 0.000061456 -0.000024366 -0.000016562 0.000007064 -0.000018374 -0.000016480 0.000009825 0.000011733 -0.000021324 -0.000022199 -0.000010879 -0.000035191 0.000002136 -0.000015695 -0.000015814 0.000013928 0.000007532 -0.000016222 -0.000003618 -0.000024714 0.000003291 0.000026633 0.000026446 0.000043623 0.000001641 -0.000028087 -0.000001446 0.000017893 0.000002972 0.000003523 -0.000024794 -0.000051640 0.000121002 -0.000031702 0.000003356 -0.000014969 -0.000001510 0.000077121 0.000250787 -0.000109986 0.000005720 0.000003310 -0.000001137 -0.000006384 0.000011444 0.000002007 0.000006690 -0.000001278 0.000001895 0.000003162 -0.000009786 0.000005796 0.000002817 0.000010297 -0.000004235 -0.000000425 -0.000008477 0.000001360 0.000012404 -0.000021145 0.000002154 -0.000001857 0.000020195 0.000019829 639.8270000000002 AuxInfo=1/0/N:22,25,17,18,20,21,24,27,11,12,14,15,10,13,16,19,23,26,28,29,1,2,3,4,6,7,8,9,5/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,26.1,28.1/rA:37BrBrBrBrOOO1OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;;;;s10;s10;s10;s5s11;s5s12;s13;s11;s12;s1s13;s14;s15;s17;s2s16;s6s20s22;s18;s3s19;s7s21s25;s4s23s26;s8s9s16;s17;s18;s20;s21;s22;s25;s6;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000275510 EM64L-G09RevD.01 20-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C20H8Br4O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 639.8270000000002 0 1 AuxInfo=1/0/N:22,25,17,18,20,21,24,27,11,12,14,15,10,13,16,19,23,26,28,29,1,2,3,4,6,7,8,9,5/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,26.1,28.1/rA:37BrBrBrBrOOO1OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;;;;s10;s10;s10;s5s11;s5s12;s13;s11;s12;s1s13;s14;s15;s17;s2s16;s6s20s22;s18;s3s19;s7s21s25;s4s23s26;s8s9s16;s17;s18;s20;s21;s22;s25;s6;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7693.inp" -scrdir="/scratch/" chk=000275510-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 000275510 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 79 79 79 79 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 78.9183361 78.9183361 78.9183361 78.9183361 15.9949146 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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 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 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 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| 0.000207 0.000053 0.051614 0.012789 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.284407e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2481.0032618570 310 708 310 98 98 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 37 37 37 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 0 0 639.8270000000002 AuxInfo=1/0/N:22,25,17,18,20,21,24,27,11,12,14,15,10,13,16,19,23,26,28,29,1,2,3,4,6,7,8,9,5/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,26.1,28.1/rA:37BrBrBrBrOOO1OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;;;;s10;s10;s10;s5s11;s5s12;s13;s11;s12;s1s13;s14;s15;s17;s2s16;s6s20s22;s18;s3s19;s7s21s25;s4s23s26;s8s9s16;s17;s18;s20;s21;s22;s25;s6;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.708959 0.000000 3.394220 5.854194 0.000000 5.853074 3.403500 3.385464 0.000000 5.008989 7.959577 8.027908 9.157094 0.000000 6.916537 9.514092 9.368341 10.454275 4.760927 0.000000 7.105564 9.307167 9.561788 10.481844 4.794916 9.550583 0.000000 5.922093 3.717368 6.949462 6.133135 4.944614 6.318652 7.565449 0.000000 6.144272 3.520248 7.041515 6.072951 5.299428 8.103020 6.226585 2.327886 0.000000 3.147463 5.406253 5.465324 6.299287 2.859106 5.690207 5.606509 3.278644 3.563035 0.000000 3.643588 6.174761 6.155755 7.104607 2.466087 4.240501 6.425225 3.438812 4.470652 1.452293 0.000000 3.761530 6.104599 6.253993 7.132721 2.488245 6.450514 4.207169 4.045154 3.618080 1.400252 2.471658 0.000000 2.893903 4.237105 4.259820 4.798125 4.360350 6.609765 6.538242 3.182565 3.369365 1.501570 2.545947 2.524302 0.000000 4.565757 7.428433 7.428543 8.518748 1.397015 3.668591 6.053104 4.328319 5.249642 2.482718 1.431882 2.844819 3.851803 0.000000 4.680467 7.400174 7.536786 8.573134 1.416456 6.060452 3.644890 4.839439 4.579086 2.479325 2.857996 1.464019 3.867053 2.441386 0.000000 4.223031 2.893256 4.772032 4.247317 5.221068 7.281780 7.099328 2.395704 2.452517 2.527102 3.442275 3.360930 1.419360 4.718343 4.689659 0.000000 3.948023 6.082072 5.974626 6.819213 3.734057 3.735591 7.844006 3.526979 5.115609 2.540863 1.424774 3.799509 2.982123 2.437549 4.280190 3.680659 0.000000 4.182567 5.966476 6.194402 6.901226 3.782822 7.901783 3.662324 4.693909 3.517650 2.518950 3.835407 1.454871 2.981209 4.296581 2.479254 3.561864 5.057366 0.000000 1.944192 4.765779 2.922807 4.256828 5.237820 7.167950 7.233790 4.467362 4.634362 2.550598 3.393416 3.455118 1.419280 4.686457 4.759078 2.440439 3.569849 3.714947 0.000000 5.518237 8.405202 8.355853 9.494541 2.375910 2.385695 7.168880 5.117801 6.390621 3.789128 2.485677 4.246237 5.030996 1.402596 3.689998 5.834563 2.837765 5.696029 5.771518 0.000000 5.670179 8.330748 8.509855 9.558575 2.382864 7.139457 2.412207 5.924097 5.268544 3.753576 4.231368 2.498511 5.021911 3.669786 1.374783 5.760295 5.651699 2.867067 5.853120 4.756841 0.000000 5.003210 7.222185 7.071409 7.979996 4.205921 2.474589 8.744613 4.443598 6.272824 3.816237 2.464505 4.935070 4.382644 2.809840 5.101804 5.013671 1.400568 6.288567 4.887666 2.465437 6.420482 0.000000 4.765577 1.944834 4.248785 2.919754 6.605605 8.343460 8.213237 3.335371 3.290677 3.831866 4.698787 4.656273 2.463139 6.044872 6.042777 1.413807 4.678940 4.623443 2.821765 7.100011 7.067231 5.958366 0.000000 5.693190 8.306060 8.188599 9.247518 3.667848 1.396135 8.441820 5.157156 6.829239 4.296257 2.845363 5.106448 5.232250 2.416634 4.856360 5.946075 2.440411 6.549638 5.842701 1.409659 6.037685 1.424590 7.053251 0.000000 5.250179 7.065417 7.325489 8.068443 4.241603 8.765342 2.414203 5.794669 4.354145 3.764152 4.939126 2.468874 4.355238 5.096961 2.825180 4.863975 6.257323 1.374194 5.019356 6.444714 2.505446 7.400114 5.876078 7.473288 0.000000 2.939299 4.266898 1.939334 2.931617 6.627068 8.255128 8.332269 5.048645 5.138382 3.856485 4.673550 4.731326 2.473156 6.029667 6.103549 2.832762 4.603938 4.746127 1.420279 7.058442 7.148419 5.864161 2.452626 6.977213 6.007734 0.000000 5.974541 8.242232 8.476897 9.396819 3.745542 8.494166 1.283461 6.404037 5.218292 4.323078 5.172617 2.923877 5.286020 4.908453 2.468173 5.897336 6.584846 2.501529 6.026739 6.110054 1.467118 7.531585 7.059782 7.320732 1.483411 7.171634 0.000000 4.267141 2.943866 2.926727 1.938132 7.219567 8.793297 8.783403 4.587038 4.589701 4.361375 5.213634 5.228835 2.860055 6.612603 6.655301 2.458765 5.079908 5.138188 2.459672 7.645398 7.685949 6.342634 1.418067 7.519598 6.393077 1.424167 7.637166 0.000000 5.406267 3.122833 6.281392 5.449047 4.986029 7.219619 6.786034 1.394224 1.246080 2.894087 3.634169 3.422741 2.522463 4.627370 4.491203 1.510907 4.043034 3.686956 3.819344 5.696598 5.455973 5.219336 2.538237 5.938004 4.796393 4.342522 5.644342 3.843152 0.000000 3.774895 5.317193 5.190019 5.831133 4.632802 4.628171 8.354504 3.373514 4.977408 2.780829 2.177701 4.169337 2.624567 3.432879 4.946216 3.153117 1.093912 5.222434 3.028048 3.931622 6.314538 2.159860 3.898072 3.431560 6.526138 3.809936 7.073664 4.188734 3.795107 0.000000 4.018546 5.182155 5.441363 5.926097 4.672186 8.415109 4.556853 4.600651 3.275486 2.757848 4.201207 2.195059 2.620022 4.952938 3.471703 3.009431 5.219520 1.094985 3.196050 6.348543 3.961842 6.553494 3.828399 7.029081 2.146541 3.979355 3.496260 4.257570 3.406365 5.153038 0.000000 6.360129 9.374376 9.339730 10.546097 2.595214 2.609639 7.194517 5.980768 7.124869 4.656166 3.472917 4.867447 5.992474 2.173643 4.010631 6.797774 3.929573 6.273876 6.745748 1.091809 4.829015 3.457810 8.103359 2.180472 6.835279 8.069494 6.267768 8.677249 6.552101 5.023427 7.042948 0.000000 6.490780 9.312255 9.476177 10.604788 2.605168 7.151265 2.679714 6.673091 6.165255 4.630931 4.854079 3.490304 5.987729 4.000036 2.152083 6.738598 6.232748 3.960173 6.816251 4.832671 1.093183 6.809875 8.078117 6.205226 3.499113 8.148611 2.208673 8.714609 6.352204 7.011384 5.055000 4.655085 0.000000 5.569411 7.438650 7.237268 8.037767 5.302224 2.740477 9.814407 4.943868 6.947541 4.707360 3.456091 5.917570 5.024893 3.906324 6.177243 5.531283 2.169926 7.218546 5.384647 3.456703 7.506691 1.096505 6.280970 2.192869 8.386010 6.163674 8.589065 6.575328 5.816787 2.489937 7.381180 4.362519 7.906356 0.000000 5.871656 7.281890 7.583231 8.187703 5.335616 9.842853 2.638528 6.496214 4.771938 4.673459 5.936463 3.472444 5.023615 6.176768 3.919383 5.391981 7.205199 2.159653 5.566068 7.533505 3.482744 8.400677 6.218505 8.537242 1.095235 6.370721 2.199798 6.674176 5.364432 7.376466 2.500845 7.929889 4.386414 9.357675 0.000000 7.193662 9.562982 9.373556 10.385630 5.595379 0.989585 10.388511 6.551663 8.497326 6.163796 4.720135 7.070430 6.903198 4.397546 6.832095 7.507653 3.930976 8.503066 7.372947 3.234772 7.977526 2.542667 8.447611 1.985443 9.455931 8.339099 9.290809 8.836431 7.525102 4.652859 8.919980 3.583952 8.056341 2.385769 10.515837 0.000000 6.782401 4.265090 7.920297 6.982617 5.126579 6.554978 7.586607 0.997251 2.422249 3.935238 4.025144 4.472680 4.053089 4.652709 5.057487 3.268792 4.222404 5.092846 5.392515 5.354302 6.012211 4.972855 4.183664 5.488150 6.032959 6.005802 6.506109 5.499149 1.968964 4.227610 5.114125 6.093086 6.670463 5.497451 6.723843 6.839234 0.000000 C20H8Br4O5 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 0 0 639.8270000000002 AuxInfo=1/0/N:22,25,17,18,20,21,24,27,11,12,14,15,10,13,16,19,23,26,28,29,1,2,3,4,6,7,8,9,5/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,26.1,28.1/rA:37BrBrBrBrOOO1OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;;;;s10;s10;s10;s5s11;s5s12;s13;s11;s12;s1s13;s14;s15;s17;s2s16;s6s20s22;s18;s3s19;s7s21s25;s4s23s26;s8s9s16;s17;s18;s20;s21;s22;s25;s6;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1164729 0.0646841 0.0598254 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= 17391 NPrTT= 88144 LenC2= 15375 LenP2D= 48386. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 310 RedAO= T EigKep= 3.29D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 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= 301 301 301 301 301 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1194.62315955343 -1192.20323307178 2.419926481650 -1194.14110466575 -1.937871593974 -1192.77507085004 1.366033815712 -1195.05165572730 -2.276584877253 -1195.06875749837 -0.017101771074 -1195.07802299361 -0.009265495238 -1195.08635997133 -0.008336977723 -1195.08617325558 0.000186715753 -1195.08931486410 -0.003141608527 -1195.08993321724 -0.000618353135 -1195.09031575748 -0.000382540240 -1195.09037704317 -0.000061285691 -1195.09037938913 -0.000002345960 -1195.09038003915 -0.000000650018 -1195.09038012768 -0.000000088535 -1195.09038014888 -0.000000021194 -1195.09038014948 -0.000000000607 -1195.09038014963 -0.000000000142 -1195.09038014959 0.000000000032 -1195.09038014972 -0.000000000122 -1195.09038015 21 1.154203080358e+03 -7.729413866007e+03 2.899117143642e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 311140 IEndB= 311140 NGot= 402653184 MDV= 402455095 LenX= 402455095 LenY= 402358554 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 402652500 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= 114 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= 114 NMatS0= 114 NMatT0= 0 NMatD0= 114 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 2.08D-14 1.00D-09 XBig12= 1.48D+03 2.09D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 2.08D-14 1.00D-09 XBig12= 3.71D+02 2.47D+00. 111 vectors produced by pass 2 Test12= 2.08D-14 1.00D-09 XBig12= 3.86D+00 2.47D-01. 111 vectors produced by pass 3 Test12= 2.08D-14 1.00D-09 XBig12= 5.83D-03 6.47D-03. 108 vectors produced by pass 4 Test12= 2.08D-14 1.00D-09 XBig12= 2.50D-06 1.28D-04. 41 vectors produced by pass 5 Test12= 2.08D-14 1.00D-09 XBig12= 6.24D-10 2.01D-06. 3 vectors produced by pass 6 Test12= 2.08D-14 1.00D-09 XBig12= 2.11D-13 4.57D-08. 3 vectors produced by pass 7 Test12= 2.08D-14 1.00D-09 XBig12= 8.70D-16 2.39D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 599 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 351.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 386.470 -7.186 290.769 26.865 -64.094 375.959 723.689 -65.135 632.755 178.866 -324.4511111 .210 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11329S 2018-03-20T10:20:18.000+01:00 -18.84575 -18.84342 -18.82694 -18.80236 -18.73012 -10.07735 -10.01969 -10.01941 -10.01671 -10.01483 -10.00819 -10.00787 -9.99742 -9.98706 -9.98632 -9.97371 -9.97284 -9.95877 -9.95611 -9.94611 -9.94158 -9.93450 -9.93136 -9.91853 -9.90938 -1.05120 -1.03095 -1.00673 -0.97229 -0.91809 -0.87615 -0.83026 -0.81865 -0.81382 -0.79908 -0.77685 -0.77576 -0.75471 -0.72959 -0.72691 -0.70606 -0.69710 -0.68847 -0.64743 -0.62690 -0.61546 -0.60358 -0.57711 -0.57314 -0.56131 -0.55454 -0.51212 -0.50852 -0.50601 -0.49874 -0.47553 -0.46102 -0.45773 -0.44429 -0.43861 -0.42879 -0.42822 -0.42176 -0.42057 -0.41798 -0.41435 -0.40709 -0.40157 -0.39203 -0.38605 -0.38410 -0.37442 -0.37273 -0.36600 -0.35403 -0.34669 -0.34475 -0.33572 -0.33484 -0.33177 -0.32636 -0.31457 -0.31086 -0.30938 -0.30761 -0.29773 -0.29351 -0.28913 -0.27844 -0.27011 -0.26519 -0.25873 -0.25471 -0.25211 -0.24797 -0.22845 -0.19831 -0.18596 -0.13297 -0.12343 -0.10543 -0.10017 -0.09072 -0.08022 -0.06788 -0.05640 -0.05049 -0.04479 -0.04108 -0.00046 0.00105 0.00385 0.01925 0.02022 0.02353 0.02473 0.03286 0.03985 0.04297 0.04918 0.05452 0.05638 0.07191 0.07292 0.07746 0.07951 0.08029 0.08140 0.10402 0.10877 0.11239 0.12428 0.12785 0.13174 0.13239 0.14692 0.15491 0.16555 0.16870 0.17222 0.17479 0.18689 0.18911 0.19958 0.20803 0.21728 0.21862 0.22346 0.22997 0.23815 0.24660 0.24975 0.25460 0.26939 0.27848 0.27858 0.28449 0.28626 0.29279 0.29608 0.30244 0.30658 0.31179 0.31704 0.32283 0.32900 0.33123 0.33184 0.33282 0.34030 0.34360 0.34692 0.34978 0.35234 0.35478 0.35940 0.36155 0.36422 0.36486 0.36962 0.37456 0.38040 0.38070 0.38872 0.39236 0.39817 0.40075 0.40410 0.40823 0.41365 0.41756 0.42033 0.42898 0.43366 0.43802 0.44688 0.44958 0.45349 0.45867 0.46522 0.47327 0.47787 0.48095 0.48695 0.49497 0.50014 0.50671 0.50821 0.51652 0.52149 0.53043 0.53692 0.54253 0.54906 0.55707 0.56901 0.57219 0.58086 0.59844 0.60571 0.60991 0.61816 0.63518 0.64020 0.67182 0.67640 0.67837 0.70451 0.70665 0.72145 0.72413 0.73792 0.74749 0.76471 0.77367 0.78023 0.79215 0.79914 0.81605 0.82178 0.83695 0.84741 0.85332 0.86603 0.87161 0.88657 0.91282 0.93274 0.93518 0.94173 0.95737 0.96928 0.98783 0.99155 0.99608 1.00159 1.00584 1.01763 1.04177 1.05101 1.06199 1.09118 1.10782 1.11805 1.13281 1.15436 1.17149 1.18603 1.21284 1.24860 1.25368 1.29510 1.33374 1.35653 1.44970 1.47652 1.62065 1.68075 1.68679 1.71312 1.77880 6.75833 8.34407 8.87358 9.47578 22.20175 22.37470 22.42119 22.46601 22.49667 22.51980 22.53465 22.53981 22.55270 22.56173 22.58567 22.63690 22.63825 22.67400 22.67968 22.69290 22.74061 22.75154 22.78665 22.81101 41.43319 41.48310 41.51373 41.52511 41.57913 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 36 37 Br Br Br Br O O O O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H 0.122856 0.118526 0.144962 0.146134 -0.262189 -0.412155 -0.247389 -0.383901 -0.173305 0.218592 0.202467 0.198483 0.294254 0.186970 0.206542 0.408760 -0.294491 -0.273810 -0.393497 -0.505134 -0.519214 -0.436212 -0.367606 0.319833 -0.361549 -0.172360 0.158075 -0.227389 -0.009014 0.246956 0.241957 0.293897 0.283745 0.231005 0.255403 0.365697 0.394102 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 24 25 26 27 28 29 Br Br Br Br O O O O O C C C C C C C C C C C C C C C C C C C C 0.122856 0.118526 0.144962 0.146134 -0.262189 -0.046458 -0.247389 0.010200 -0.173305 0.218592 0.202467 0.198483 0.294254 0.186970 0.206542 0.408760 -0.047536 -0.031853 -0.393497 -0.211237 -0.235469 -0.205207 -0.367606 0.319833 -0.106147 -0.172360 0.158075 -0.227389 -0.009014 0.00000 1.50269147e+00 -1.36032122e+00 3.29518840e+00 3.86469981e+02 -7.18641799e+00 2.90769121e+02 2.68649448e+01 -6.40936173e+01 3.75958882e+02 -0.0005 -0.0004 0.0003 1.1648 1.8872 3.9439 13.2713 22.0739 31.6083 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 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|A|A|A|A|A|A 13.1587 22.0658 31.6042 32.5990 43.5708 47.8033 60.0793 69.3946 86.6446 102.0163 114.5609 128.7799 137.5195 145.6328 147.8250 160.0958 176.8234 204.1929 209.3251 222.6022 233.2452 245.0507 259.1572 265.0106 309.0586 313.0362 332.3891 350.5939 391.4312 413.3774 422.9637 434.1504 446.8537 455.1325 474.8290 484.9654 515.6372 521.9827 575.9810 578.1796 595.3441 611.9449 619.8690 623.0672 627.0229 637.1743 647.4599 667.6758 706.6063 720.9120 732.6460 737.1643 758.4328 764.4535 770.0277 801.9292 819.0859 825.1331 866.1218 875.9925 887.1478 904.5125 934.7489 937.5248 958.3199 983.7106 1019.6534 1077.3549 1096.1025 1117.8796 1141.7420 1155.8660 1174.7165 1187.3796 1214.0131 1245.6998 1261.5845 1280.7140 1286.8456 1296.4981 1307.9265 1331.3548 1363.1548 1381.5492 1386.2946 1430.0640 1446.9814 1489.3235 1498.6651 1502.7957 1528.5142 1554.2806 1564.7663 1578.0846 1616.8620 1652.5435 1653.9318 3131.3609 3140.2332 3165.2338 3168.0942 3179.7684 3192.4006 3497.1249 3580.6923 11.7669 15.7053 11.0557 13.3520 39.0315 14.9129 6.6281 9.9757 5.3543 11.5341 7.3398 12.4827 57.5610 27.1918 33.1411 11.4447 5.6257 32.6815 21.3064 15.8069 11.2608 6.4567 14.6793 7.0580 5.6365 8.0633 8.8055 11.0044 1.1212 5.3530 4.6527 4.1871 6.5958 3.2519 5.5769 9.0267 9.4849 7.7407 6.2800 3.4703 6.3456 3.7613 3.8010 8.9143 3.0600 6.2302 3.6010 4.8017 8.1768 3.6520 6.5481 7.9421 10.4218 3.3565 8.7559 1.6909 6.8825 1.7367 1.5378 1.7063 4.3852 5.1129 5.4436 1.3949 3.4304 1.3042 5.1192 3.1484 2.1286 2.7828 1.4956 1.6679 3.1635 2.0034 1.4630 2.1841 2.8999 3.2622 2.4288 3.8665 10.7356 5.0471 2.9227 3.1161 5.1905 7.3860 4.5171 6.5290 8.8666 4.6491 11.1876 7.7100 8.3747 8.0504 6.7045 10.1181 7.7299 1.0893 1.0873 1.0952 1.0979 1.0930 1.0934 1.0639 1.0662 0.0012 0.0045 0.0065 0.0084 0.0437 0.0201 0.0141 0.0283 0.0237 0.0707 0.0568 0.1220 0.6414 0.3398 0.4267 0.1728 0.1036 0.8028 0.5501 0.4615 0.3609 0.2284 0.5809 0.2921 0.3172 0.4655 0.5732 0.7969 0.1012 0.5389 0.4904 0.4650 0.7760 0.3969 0.7408 1.2508 1.4858 1.2426 1.2275 0.6835 1.3251 0.8299 0.8605 2.0389 0.7088 1.4903 0.8894 1.2612 2.4054 1.1183 2.0709 2.5428 3.5321 1.1557 3.0589 0.6407 2.7205 0.6967 0.6797 0.7715 2.0335 2.4646 2.8024 0.7224 1.8562 0.7436 3.1359 2.1531 1.5068 2.0489 1.1487 1.3129 2.5720 1.6642 1.2704 1.9968 2.7194 3.1526 2.3697 3.8293 10.8204 5.2709 3.1998 3.5042 5.8771 8.8996 5.5724 8.5325 11.7332 6.1861 15.4002 10.9740 12.0815 11.8122 10.3268 16.2800 12.4584 6.2934 6.3169 6.4649 6.4925 6.5113 6.5652 7.6659 8.0542 1.1960 0.4890 0.8320 0.6097 0.0247 0.8269 0.3230 0.7024 1.7722 0.0458 2.2448 0.1643 0.5761 0.0890 0.0952 1.7465 3.0922 0.1404 0.1149 0.4286 0.9559 0.2056 0.4326 0.4920 0.4558 10.6992 0.1706 7.4272 131.4493 0.2011 0.9487 8.2318 12.8726 2.5305 6.5010 40.0524 35.0007 20.2286 3.9607 26.0827 6.1136 22.2049 25.6506 2.7221 62.4772 16.5192 32.8602 15.3907 5.8992 1.1939 8.3933 1.8482 6.7790 1.9138 4.7198 29.4529 9.1596 7.6743 21.3775 66.4713 26.8587 4.4328 5.8127 0.3161 30.1614 0.7557 154.0294 23.3719 286.3864 88.8384 124.0882 35.6313 39.9585 44.2671 31.7774 13.6318 99.9754 173.4332 37.4737 22.0838 1.1190 36.9002 16.0901 12.3604 148.4364 10.3181 18.2880 139.3173 78.7467 140.0229 26.0901 57.8386 69.2909 90.6219 435.2601 156.8614 45.6382 12.8861 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