Gaussian 09 GINC-KIMIK2097 CBGUSER 000131742 EM64L-G09RevD.01 16-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 845.845880000001 0 1 AuxInfo=1/0/N:17,18,14,24,25,15,23,21,20,28,27,16,19,26,22,2,1,4,3,13,7,9,10,11,12,6,8,5/E:(1,2)(4,5)(8,9)(10,11)(16,17)(18,19)(24,25)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,22.1,24.1,25.1/rA:39IIIISOOOO1OO1O1NCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;s5;;s5;s5;s5;;;s14;s13s14;s15;s15;s6;s1s18s19;s2s17s19;s7s9s16;s6;s23;s23;s8;s3s25s26;s4s24s26;s14;s14;s16;s17;s18;s13;s13;s24;s25;s7;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6966.inp" -scrdir="/scratch/" chk=000131742.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000131742 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 39 127 127 127 127 32 16 16 16 16 16 16 16 14 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 1 126.9004000 126.9004000 126.9004000 126.9004000 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 5 5 5 5 0 0 0 0 0 0 0 0 2 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 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 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 5 5 6 6 7 7 8 9 10 13 13 13 14 14 14 14 15 15 16 16 17 17 18 18 19 19 23 23 24 24 25 25 26 26 20 21 27 28 8 10 11 12 19 23 22 38 26 22 39 16 34 35 15 16 29 30 17 18 22 31 21 32 20 33 20 21 24 25 28 36 27 37 27 28 2.0921 2.0921 2.0921 2.0921 1.642 1.6324 1.4513 1.4514 1.3659 1.3825 1.3545 0.9808 1.366 1.2266 0.986 1.4416 1.0193 1.0192 1.5098 1.5341 1.0992 1.0989 1.3859 1.3858 1.5216 1.0977 1.3949 1.0871 1.3949 1.0872 1.3949 1.3948 1.3842 1.3843 1.3948 1.0869 1.3949 1.0844 1.3948 1.3949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A64 8 8 8 10 10 11 19 22 5 5 16 16 34 15 15 15 16 16 29 14 14 17 13 13 13 14 14 22 15 15 21 15 15 20 6 6 20 1 1 18 2 2 17 7 7 9 6 6 24 23 23 28 23 23 27 8 8 27 3 3 25 4 4 24 5 5 5 5 5 5 6 7 8 10 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 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 10 11 12 11 12 12 23 38 26 39 34 35 35 16 29 30 29 30 30 17 18 18 14 22 31 22 31 31 21 32 32 20 33 33 20 21 21 18 19 19 17 19 19 9 16 16 24 25 25 28 36 36 27 37 37 27 28 28 25 26 26 24 26 26 103.91 109.0699 107.5137 107.9058 107.3598 119.9353 117.5185 111.9723 118.83 115.2742 110.0526 110.1846 106.124 112.9689 107.7594 109.563 110.2639 110.8223 105.1252 119.3389 119.3434 121.3177 111.13 111.1412 106.9238 109.9747 110.2512 107.3056 119.3307 119.8907 120.7784 119.3477 119.9793 120.672 119.9904 120.0085 120.0011 118.2206 121.7876 119.9918 118.2119 121.777 120.011 122.2026 114.8413 122.9553 119.241 119.2321 121.527 119.2372 119.5071 121.2557 119.2384 123.5725 117.1891 119.9961 120.0049 119.999 118.2075 121.7971 119.9953 118.2094 121.7875 120.0031 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 11 12 8 11 12 23 23 19 19 38 38 5 5 34 34 34 35 35 35 16 16 29 29 30 30 15 15 15 29 29 29 30 30 30 14 14 18 18 14 14 17 17 13 13 14 14 31 31 15 15 32 32 15 15 33 33 6 6 21 21 6 6 20 20 6 6 25 25 6 6 24 24 23 23 36 36 23 23 37 37 8 8 28 28 8 8 27 27 5 5 5 5 5 5 6 6 6 6 7 7 8 8 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 8 8 8 10 10 10 19 19 23 23 22 22 26 26 16 16 16 16 16 16 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 22 22 22 22 22 22 21 21 21 21 20 20 20 20 20 20 20 20 21 21 21 21 24 24 24 24 25 25 25 25 28 28 28 28 27 27 27 27 27 27 27 27 28 28 28 28 26 26 26 39 39 39 20 21 24 25 9 16 27 28 14 22 31 14 22 31 17 18 17 18 17 18 13 22 31 13 22 31 13 22 31 21 32 21 32 20 33 20 33 7 9 7 9 7 9 2 19 2 19 1 19 1 19 1 18 1 18 2 17 2 17 28 36 28 36 27 37 27 37 4 26 4 26 3 26 3 26 3 25 3 25 4 24 4 24 -174.8904 -60.0085 71.5015 -46.6395 -162.345 67.079 90.0573 -89.9949 179.9936 0.0071 -0.3157 -179.9954 90.0037 -89.9969 175.4638 -61.7094 55.1007 58.7734 -178.3998 -61.5898 90.0219 -90.0003 -32.0334 147.9444 -145.8985 34.0793 -158.1785 78.3251 -39.8041 -37.5401 -161.0364 80.8343 78.4355 -45.0609 -163.1901 179.9805 -0.1966 0.0032 179.8261 -179.9758 -0.3593 0.0015 179.618 145.1306 -34.5463 -91.3796 88.9435 28.5544 -151.1226 -179.9677 -0.0026 0.211 -179.8239 179.9599 -0.0069 0.3462 -179.6206 -0.0102 179.9554 -179.9581 0.0075 0.0132 -179.9506 179.9611 -0.0027 -179.9831 0.0055 0.0032 179.9918 179.9922 -0.0286 0.006 179.9851 -179.9636 -0.0035 0.048 -179.9919 179.9693 -0.0149 -0.0112 -179.9953 0.0305 -179.9859 -179.9689 0.0147 -0.0461 179.9952 179.9533 -0.0054 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 203 234 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 39 39 39 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= 18145 NPrTT= 89813 LenC2= 14626 LenP2D= 44684. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 314 RedAO= T EigKep= 3.67D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 Using GEDIIS/GDIIS optimizer. local minimum Step number 35 out of a maximum of 203 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00121 0.00299 0.00405 0.00496 0.00713 0.01288 0.01628 0.01766 0.01926 0.02063 0.02137 0.02158 0.02166 0.02170 0.02176 0.02185 0.02188 0.02197 0.02220 0.02224 0.02231 0.02240 0.02252 0.02305 0.02368 0.02404 0.02474 0.02667 0.03953 0.04109 0.04615 0.04702 0.04993 0.05655 0.05980 0.06379 0.07724 0.09524 0.13036 0.14286 0.14293 0.14327 0.14731 0.14921 0.15894 0.15971 0.15996 0.16002 0.16023 0.16036 0.16135 0.16365 0.16520 0.17066 0.18947 0.19403 0.20712 0.23111 0.23468 0.23494 0.23578 0.23629 0.24009 0.24600 0.24904 0.24978 0.25000 0.25075 0.25116 0.25334 0.25789 0.25949 0.26165 0.27298 0.28672 0.29584 0.31700 0.32658 0.33376 0.33873 0.34111 0.34410 0.35149 0.35168 0.35258 0.35514 0.36977 0.38895 0.41806 0.42750 0.43310 0.43973 0.44338 0.44605 0.45946 0.46284 0.46706 0.47024 0.47199 0.47924 0.48123 0.48953 0.49655 0.50030 0.50999 0.51496 0.52414 0.55356 0.59874 0.92276 0.94938 RFO step: Lambda=-1.26066058D-07. 1 2 3 0.00148713 0.00000151 0.00000000 0.00000132 0.00000019 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 A64 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 4.04583 4.04461 4.00982 4.02981 4.37741 3.50229 3.05086 3.07922 2.68578 2.63980 2.64474 1.88333 2.49177 2.36886 1.90046 2.78592 1.93709 1.93442 2.87389 2.93280 2.08575 2.09010 2.67964 2.68032 2.91121 2.08455 2.66521 2.06831 2.66387 2.06676 2.67538 2.67733 2.68544 2.68189 2.63239 2.06378 2.64010 2.06397 2.75746 2.75666 1.63750 2.21333 1.74988 1.80590 1.92296 2.07741 2.09565 1.91787 1.91842 1.83318 1.99922 2.00697 1.97531 1.97773 1.93305 1.92166 1.85394 1.88940 1.88451 2.09608 2.10812 2.07893 1.91908 1.91625 1.88622 1.93415 1.91882 1.88845 2.10626 2.08925 2.08758 2.09977 2.08506 2.09834 2.08700 2.10475 2.08711 2.08999 2.09240 2.10076 2.08958 2.10004 2.09341 2.13662 1.94129 2.20241 2.00202 2.15013 2.13103 2.07402 2.06934 2.13978 2.06907 2.09926 2.11480 2.12412 2.13656 2.02226 2.09697 2.04994 2.13598 2.08300 2.06626 2.13360 2.14576 -2.21798 0.20304 -0.53029 -2.78722 1.25695 1.73353 -1.50831 3.09618 -0.04661 0.00752 -3.05740 1.53275 -1.63346 -1.07987 1.05251 3.10877 2.87068 -1.28013 0.77613 1.55775 -1.57204 -0.52361 2.62978 -2.60665 0.54675 -3.00862 1.15284 -0.93397 -0.88240 -3.00412 1.19225 1.13776 -0.98396 -3.07077 -3.12240 0.03332 0.00758 -3.11987 3.12054 -0.01478 -0.00936 3.13850 1.60624 -1.45515 -2.55356 0.66823 -0.44863 2.77316 -3.11688 0.00542 0.01059 3.13289 3.13092 -0.00185 -0.01699 3.13342 -0.07551 3.05726 -3.11787 0.01489 0.06422 -3.05797 3.10555 -0.01663 -3.13246 -0.00149 0.01031 3.14128 -3.14003 0.01170 0.00028 -3.13118 -3.14072 -0.02731 0.01195 3.12536 -3.10895 0.00588 0.02242 3.13724 -0.07035 3.09732 3.09433 -0.02118 0.02752 -3.08615 -3.13735 0.03217 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00005 0.00002 0.00001 0.00001 0.00003 -0.00001 0.00000 -0.00001 -0.00003 -0.00001 -0.00003 0.00000 0.00001 -0.00001 0.00005 0.00001 0.00000 -0.00002 0.00001 -0.00004 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 -0.00003 -0.00002 -0.00004 -0.00001 0.00004 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00002 -0.00002 -0.00001 0.00007 -0.00001 -0.00001 -0.00003 -0.00003 0.00001 0.00000 0.00000 0.00000 -0.00005 0.00006 0.00001 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00002 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00002 0.00002 0.00001 0.00003 0.00003 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 -0.00002 0.00002 0.00002 0.00000 0.00004 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00003 0.00003 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00003 -0.00005 0.00000 -0.00004 0.00005 0.00037 -0.00007 -0.00016 -0.00001 -0.00007 -0.00005 0.00000 0.00003 0.00001 -0.00002 0.00019 0.00005 0.00005 0.00000 0.00002 -0.00001 -0.00003 0.00001 -0.00005 0.00003 -0.00002 -0.00004 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00003 -0.00002 -0.00001 -0.00005 0.00000 0.00002 0.00000 0.00023 -0.00021 0.00008 0.00010 -0.00005 -0.00007 0.00006 0.00004 -0.00007 -0.00020 -0.00020 -0.00024 -0.00026 -0.00014 0.00003 -0.00003 0.00014 -0.00001 0.00003 0.00002 -0.00005 0.00002 -0.00004 0.00017 0.00000 -0.00019 0.00004 0.00003 -0.00002 0.00000 0.00002 0.00000 0.00004 -0.00004 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00004 -0.00006 0.00001 0.00002 0.00007 -0.00006 0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00002 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0.00002 0.00002 -0.00003 0.00002 -0.00028 0.00029 0.00004 -0.00021 0.00007 0.00009 -0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00016 0.00014 0.00000 0.00002 -0.00002 -0.00001 -0.00003 0.00003 0.00000 0.00002 0.00003 -0.00004 -0.00001 0.00003 -0.00002 0.00001 0.00001 -0.00002 0.00000 -0.00003 0.00003 0.00001 -0.00003 0.00002 0.00002 -0.00002 0.00000 0.00004 -0.00002 -0.00002 0.00034 0.00006 0.00036 0.00521 0.00550 0.00549 -0.00002 -0.00023 -0.00038 -0.00047 -0.00023 -0.00044 -0.00078 -0.00091 -0.00007 -0.00032 -0.00002 0.00160 0.00135 0.00165 -0.00072 -0.00096 -0.00077 -0.00101 -0.00077 -0.00101 -0.00034 -0.00039 -0.00042 -0.00033 -0.00037 -0.00041 -0.00030 -0.00035 -0.00038 -0.00031 -0.00017 -0.00008 0.00006 0.00038 0.00036 0.00014 0.00012 0.00145 0.00123 0.00116 0.00094 0.00118 0.00096 0.00031 -0.00009 0.00017 -0.00023 -0.00009 -0.00005 -0.00007 -0.00002 -0.00027 -0.00031 -0.00007 -0.00012 0.00000 0.00040 -0.00022 0.00018 0.00004 -0.00001 0.00013 0.00007 0.00008 0.00008 -0.00002 -0.00002 -0.00011 -0.00011 -0.00005 -0.00005 0.00001 -0.00011 0.00001 -0.00011 -0.00011 0.00000 0.00001 0.00012 0.00011 0.00011 -0.00001 -0.00001 4.04576 4.04464 4.00982 4.02977 4.37725 3.50202 3.05087 3.07911 2.68577 2.63977 2.64466 1.88335 2.49184 2.36886 1.90042 2.78609 1.93717 1.93452 2.87387 2.93283 2.08576 2.09008 2.67963 2.68028 2.91114 2.08450 2.66518 2.06831 2.66386 2.06676 2.67534 2.67739 2.68543 2.68191 2.63238 2.06378 2.64007 2.06396 2.75742 2.75662 1.63695 2.21321 1.75033 1.80607 1.92299 2.07731 2.09577 1.91797 1.91854 1.83311 1.99884 2.00652 1.97481 1.97774 1.93304 1.92165 1.85398 1.88936 1.88453 2.09610 2.10808 2.07894 1.91880 1.91654 1.88626 1.93395 1.91890 1.88855 2.10625 2.08926 2.08759 2.09978 2.08505 2.09834 2.08684 2.10489 2.08711 2.09001 2.09239 2.10075 2.08955 2.10006 2.09341 2.13664 1.94132 2.20237 2.00201 2.15017 2.13101 2.07403 2.06935 2.13975 2.06907 2.09924 2.11483 2.12413 2.13653 2.02228 2.09699 2.04992 2.13598 2.08304 2.06623 2.13358 2.14610 -2.21792 0.20340 -0.52507 -2.78172 1.26243 1.73351 -1.50854 3.09580 -0.04708 0.00729 -3.05784 1.53197 -1.63436 -1.07994 1.05219 3.10874 2.87228 -1.27878 0.77778 1.55704 -1.57300 -0.52438 2.62878 -2.60742 0.54574 -3.00897 1.15246 -0.93439 -0.88273 -3.00449 1.19185 1.13745 -0.98431 -3.07115 -3.12272 0.03315 0.00751 -3.11981 3.12092 -0.01442 -0.00922 3.13862 1.60769 -1.45392 -2.55241 0.66917 -0.44745 2.77413 -3.11657 0.00533 0.01076 3.13267 3.13084 -0.00190 -0.01706 3.13339 -0.07578 3.05695 -3.11795 0.01478 0.06421 -3.05757 3.10533 -0.01645 -3.13242 -0.00151 0.01044 3.14136 -3.13996 0.01177 0.00026 -3.13120 -3.14082 -0.02742 0.01190 3.12530 -3.10894 0.00577 0.02242 3.13714 -0.07046 3.09732 3.09434 -0.02106 0.02763 -3.08604 -3.13736 0.03216 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000066 0.000016 0.005463 0.001487 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.562094e-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 5 5 6 6 7 7 8 9 10 13 13 13 14 14 14 14 15 15 16 16 17 17 18 18 19 19 23 23 24 24 25 25 26 26 20 21 27 28 8 10 11 12 19 23 22 38 26 22 39 16 34 35 15 16 29 30 17 18 22 31 21 32 20 33 20 21 24 25 28 36 27 37 27 28 2.141 2.1403 2.1219 2.1325 2.3164 1.8533 1.6144 1.6295 1.4213 1.3969 1.3995 0.9966 1.3186 1.2535 1.0057 1.4742 1.0251 1.0237 1.5208 1.552 1.1037 1.106 1.418 1.4184 1.5405 1.1031 1.4104 1.0945 1.4097 1.0937 1.4158 1.4168 1.4211 1.4192 1.393 1.0921 1.3971 1.0922 1.4592 1.4588 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0 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 A64 8 8 8 10 10 11 19 22 5 5 16 16 34 15 15 15 16 16 29 14 14 17 13 13 13 14 14 22 15 15 21 15 15 20 6 6 20 1 1 18 2 2 17 7 7 9 6 6 24 23 23 28 23 23 27 8 8 27 3 3 25 4 4 24 5 5 5 5 5 5 6 7 8 10 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 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 10 11 12 11 12 12 23 38 26 39 34 35 35 16 29 30 29 30 30 17 18 18 14 22 31 22 31 31 21 32 32 20 33 33 20 21 21 18 19 19 17 19 19 9 16 16 24 25 25 28 36 36 27 37 37 27 28 28 25 26 26 24 26 26 93.822 126.8146 100.261 103.4707 110.1773 119.0266 120.0717 109.8861 109.9174 105.0332 114.547 114.991 113.1771 113.3157 110.7558 110.103 106.2229 108.2548 107.9744 120.0968 120.7862 119.1137 109.955 109.7929 108.0726 110.8189 109.9403 108.2004 120.6799 119.7054 119.6097 120.3078 119.4653 120.2259 119.5761 120.5935 119.5825 119.7475 119.886 120.3646 119.7239 120.3234 119.9434 122.4193 111.2278 126.1887 114.7072 123.1936 122.0991 118.8326 118.5642 122.6002 118.5491 120.279 121.1693 121.7033 122.4157 115.8672 120.1477 117.4527 122.3827 119.347 118.3878 122.2461 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D86 D87 D88 10 11 12 8 11 12 23 23 19 19 38 38 5 5 34 34 34 35 35 35 16 16 29 29 30 30 15 15 15 29 29 29 30 30 30 14 14 18 18 14 14 17 17 13 13 14 14 31 31 15 15 32 32 15 15 33 33 6 6 21 21 6 6 20 20 6 6 25 25 6 6 24 24 23 23 36 36 23 23 37 37 8 8 28 28 8 8 27 5 5 5 5 5 5 6 6 6 6 7 7 8 8 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 8 8 8 10 10 10 19 19 23 23 22 22 26 26 16 16 16 16 16 16 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 22 22 22 22 22 22 21 21 21 21 20 20 20 20 20 20 20 20 21 21 21 21 24 24 24 24 25 25 25 25 28 28 28 28 27 27 27 27 27 27 27 27 28 28 28 26 26 26 39 39 39 20 21 24 25 9 16 27 28 14 22 31 14 22 31 17 18 17 18 17 18 13 22 31 13 22 31 13 22 31 21 32 21 32 20 33 20 33 7 9 7 9 7 9 2 19 2 19 1 19 1 19 1 18 1 18 2 17 2 17 28 36 28 36 27 37 27 37 4 26 4 26 3 26 3 26 3 25 3 25 4 24 4 122.943 -127.0809 11.6334 -30.3831 -159.6961 72.0178 99.3242 -86.4198 177.398 -2.6705 0.431 -175.176 87.8202 -93.5902 -61.8718 60.3043 178.1192 164.4777 -73.3462 44.4687 89.2525 -90.0712 -30.0007 150.6756 -149.3498 31.3264 -172.3814 66.0531 -53.5124 -50.5579 -172.1234 68.311 65.1887 -56.3768 -175.9423 -178.9005 1.9094 0.4346 -178.7556 178.7937 -0.8466 -0.5366 179.8231 92.0309 -83.374 -146.3084 38.2867 -25.7046 158.8906 -178.5842 0.3106 0.6068 179.5015 179.3888 -0.1061 -0.9736 179.5315 -4.3262 175.1681 -178.6408 0.8534 3.6795 -175.2086 177.9352 -0.9529 -179.4769 -0.0854 0.5907 179.9822 -179.9105 0.6701 0.016 -179.4033 -179.9497 -1.5647 0.6846 179.0697 -178.1296 0.3369 1.2844 179.7508 -4.031 177.4634 177.2922 -1.2134 1.5767 -176.8231 -179.7568 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 845.845880000001 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0.81121 0.20936 0.80568 0.74525 0.91367 0.08274 0.17940 0.13513 1.17440 0.81394 0.78340 0.22441 0.85555 0.88689 0.82460 -0.08530 -0.03305 0.19183 1.17426 0.81403 0.74964 0.53243 0.89554 0.96222 0.80554 0.00684 0.20146 0.19547 1.17425 0.81398 0.75395 0.47866 0.95225 0.90704 0.81191 0.15341 -0.04136 0.21401 1.17424 0.81392 0.76207 0.27467 0.82793 0.86736 0.90844 -0.14861 -0.29247 0.14749 1.17444 0.81385 0.73639 0.77260 0.92738 0.82781 0.81121 0.14522 0.04881 0.29070 1.17444 0.81391 0.73863 0.74209 0.84520 0.91106 0.81398 0.09642 0.08264 0.29100 0.51458 0.25354 0.51241 0.22441 0.52017 0.23045 0.51647 0.21841 0.51647 0.21639 0.50874 0.21915 0.50896 0.22446 0.50972 0.20222 0.51236 0.18649 0.47545 0.13545 0.46625 0.11518 -1.1548 -0.3819 1.1018 1.6411 -238.9448 -226.7597 -217.5293 2.4135 33.0078 -2.7888 -11.2002 0.9849 10.2154 2.4135 33.0078 -2.7888 -7.6668 -123.6552 -26.9458 -122.7059 10.3206 15.2594 -157.5067 -31.7839 6.6476 -59.8279 -19822.2570 -4752.9358 -3057.3859 -588.5072 1348.3356 329.1322 -79.5360 -60.9777 -66.6982 -3874.1566 -3560.0832 -1314.0491 7.8598 121.0969 87.1366 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 0 0 845.845880000001 AuxInfo=1/0/N:17,18,14,24,25,15,23,28,27,21,20,16,26,19,22,4,3,2,1,13,8,7,9,6;10,11,12,5/E:(1,2)(4,5)(8,9)(10,11)(16,17)(18,19);(2,3)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,21.1,23.1;2.1,3.1,4.3/rA:39IIIIS3OOO1O1OO1O1NCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;;;s5;s5;s5;;;s14;s13s14;s15;s15;s6;s1s18s19;s2s17s19;s7s9s16;s6;s23;s23;s8;s3s25s26;s4s24s26;s14;s14;s16;s17;s18;s13;s13;s24;s25;s7;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.166383 0.000000 6.688911 6.199337 0.000000 7.267635 7.001779 6.156049 0.000000 8.948203 6.912481 4.031392 4.283919 0.000000 3.245894 3.282048 5.545670 5.424047 6.771446 0.000000 6.317928 7.297592 6.678248 11.278115 10.383827 6.985779 0.000000 7.137081 6.777534 3.223189 3.269956 2.316423 5.568831 9.389445 0.000000 5.299827 7.630226 7.973021 11.527909 11.479728 6.746421 2.326191 10.187893 0.000000 9.896408 8.201330 5.641578 3.847105 1.853334 7.782434 12.048306 3.061535 12.990047 0.000000 10.141274 7.898482 4.341722 5.852292 1.614446 8.069275 10.753954 3.529046 12.117276 2.726774 0.000000 8.502803 5.546187 4.366388 4.202418 1.629454 5.892976 10.011390 3.060336 11.006007 2.858893 2.795431 0.000000 7.659159 7.484308 9.123392 12.986315 12.333665 7.975171 3.199845 11.585952 3.217417 14.009073 12.798661 11.594941 0.000000 5.635184 5.623154 8.183096 11.045437 11.014402 5.780459 3.702655 10.122312 2.974200 12.543663 11.749621 10.149766 2.478649 0.000000 4.434900 4.436535 7.133850 9.547074 9.743815 4.259689 4.050762 8.782443 3.460151 11.196523 10.598548 8.863033 3.842791 1.520797 0.000000 6.322635 6.303568 7.819660 11.528941 10.999800 6.556982 2.427612 10.168435 2.495025 12.638413 11.546012 10.278212 1.474244 1.551971 2.567058 0.000000 4.960623 3.092489 6.706802 8.878404 8.887683 3.749541 4.832687 8.192626 4.744589 10.347856 9.747995 7.855031 4.625737 2.546836 1.418007 3.404599 0.000000 3.092867 4.967775 6.903353 8.970137 9.591076 3.743174 4.258708 8.323489 3.254143 10.929356 10.549533 8.850535 4.738257 2.555910 1.418362 3.421379 2.445325 0.000000 3.099788 3.106471 5.714226 6.760734 7.577631 1.421255 5.788412 6.458782 5.488809 8.797212 8.708570 6.686613 6.566040 4.361688 2.841095 5.161136 2.447689 2.451361 0.000000 2.140963 4.437544 6.214263 7.610557 8.565920 2.451657 5.160509 7.191449 4.428114 9.780195 9.653596 7.844646 6.043013 3.850267 2.452932 4.653613 2.819771 1.409660 1.415751 0.000000 4.434139 2.140313 5.998452 7.503338 7.771661 2.465130 5.647778 7.041763 5.619354 9.126791 8.771974 6.702311 5.958135 3.847774 2.457797 4.644972 1.410370 2.827869 1.416782 2.447869 0.000000 5.742075 6.997766 7.395804 11.335308 10.894195 6.591345 1.399535 9.815469 1.253547 12.496473 11.433399 10.373809 2.466739 2.545863 3.112749 1.540548 4.176227 3.337022 5.281402 4.491861 5.150304 0.000000 3.848151 3.676705 4.399917 4.403294 5.460170 1.396921 7.198651 4.174886 7.312221 6.488054 6.770957 4.742297 8.623424 6.645617 5.154266 7.167607 4.587269 4.651224 2.441524 3.378208 3.292910 7.068592 0.000000 4.656354 4.477043 4.963287 3.065886 5.020285 2.372834 8.585534 3.702337 8.663179 5.678995 6.512537 4.361316 10.033798 8.005438 6.497593 8.581198 5.882803 5.945105 3.695734 4.601643 4.522925 8.470566 1.421075 0.000000 4.271386 3.980712 3.071158 4.979541 4.958449 2.477139 6.345098 3.702312 6.845731 6.275137 6.039749 4.451439 8.128465 6.460835 5.085927 6.674958 4.572253 4.686152 2.886914 3.642225 3.498448 6.466593 1.419194 2.485346 0.000000 5.997236 5.634635 3.080025 3.103777 3.030768 4.251074 8.548581 1.318590 9.184712 3.974552 4.367522 3.090681 10.565484 8.962913 7.578524 9.125350 6.982618 7.111668 5.164599 5.943029 5.790382 8.836820 2.856871 2.497370 2.502933 0.000000 5.336522 4.960523 2.121906 4.453911 3.787033 3.724725 7.114369 2.426967 7.869059 5.132196 4.820921 3.649855 9.178595 7.703720 6.392361 7.751809 5.860290 6.001199 4.281728 4.984276 4.816882 7.451136 2.420965 2.842109 1.397078 1.459185 0.000000 5.653327 5.356408 4.433363 2.132484 3.865979 3.655365 9.160222 2.434929 9.486663 4.387734 5.397290 3.533812 10.891627 9.029708 7.556297 9.433471 6.922092 7.023664 4.859399 5.720295 5.597032 9.236225 2.422643 1.393000 2.847078 1.458759 2.472763 0.000000 6.494859 5.560581 8.802518 11.523800 11.409303 6.252993 4.514137 10.697664 3.993707 12.949586 12.125575 10.426811 2.600646 1.103733 2.172731 2.141017 2.693966 3.420738 4.865390 4.593566 4.083836 3.466660 7.168853 8.492595 7.049115 9.526439 8.297523 9.544477 0.000000 5.582147 6.475941 8.925932 11.577805 11.827137 6.247707 4.087082 10.779666 2.699495 13.301730 12.617421 11.000903 2.751264 1.106033 2.166196 2.169633 3.405738 2.702229 4.863952 4.088251 4.587009 2.735778 7.200592 8.525042 7.109662 9.602811 8.379098 9.601997 1.787449 0.000000 6.595663 5.744840 7.149863 11.114972 10.253436 6.368321 2.461156 9.602456 3.315361 11.945879 10.714953 9.518045 2.097426 2.189322 2.775756 1.103094 3.169928 3.774702 5.028292 4.792975 4.336421 2.156774 6.834900 8.245835 6.220992 8.607884 7.212642 9.006600 2.527489 3.086329 0.000000 6.054935 3.146018 7.203727 9.551657 9.250567 4.631387 5.147912 8.802779 5.291437 10.765708 10.009151 8.131801 4.458962 2.747619 2.178728 3.468958 1.094504 3.437995 3.437402 3.914185 2.170827 4.555624 5.392671 6.641229 5.311823 7.637724 6.511944 7.624178 2.483324 3.728323 3.065184 0.000000 3.157736 6.061393 7.514695 9.702667 10.417240 4.624491 4.133363 9.011992 2.597798 11.736998 11.352669 9.775565 4.654178 2.757639 2.175772 3.486346 3.435618 1.093680 3.442995 2.176123 3.921546 3.074919 5.487789 6.739374 5.479326 7.841201 6.728766 7.785613 3.747459 2.502272 4.092825 4.340811 0.000000 7.764665 8.170727 9.850617 13.535558 13.113643 8.414276 3.676919 12.241804 3.094413 14.751232 13.634195 12.388000 1.025066 2.760193 4.212792 2.116548 5.188334 4.933600 6.999306 6.312348 6.516247 2.737948 9.147659 10.546320 8.732771 11.194133 9.827273 11.459673 2.945864 2.608777 2.991920 5.122859 4.646391 0.000000 8.362172 8.000307 9.173699 13.442354 12.482975 8.617753 3.140915 11.824336 3.724524 14.211380 12.822123 11.810446 1.023651 3.396033 4.640525 2.120468 5.305114 5.523724 7.235245 6.767895 6.593578 2.843964 9.143769 10.561885 8.513186 10.879542 9.456888 11.325334 3.495563 3.745315 2.372653 5.066917 5.454344 1.710142 0.000000 4.791029 4.713435 6.054423 3.168815 5.833268 2.546073 9.279407 4.613262 9.138426 6.274173 7.380632 5.073799 10.498422 8.324747 6.804272 9.068027 6.193083 6.222100 3.966248 4.852589 4.816779 9.023867 2.167090 1.092108 3.456544 3.500675 3.933089 2.184589 8.758925 8.771917 8.808770 6.953508 7.002507 10.954431 11.102693 0.000000 4.149246 3.873142 3.159212 6.071427 5.718752 2.743999 5.278456 4.596538 5.881183 7.178213 6.616843 5.191124 7.077020 5.531321 4.244662 5.630614 3.827817 3.953066 2.574961 3.159456 3.006283 5.422606 2.184063 3.469220 1.092206 3.496258 2.173535 3.938957 6.153855 6.218943 5.161411 4.562868 4.740454 7.700443 7.435489 4.345087 0.000000 6.288255 7.976901 6.711322 11.385704 10.561975 7.317161 0.996618 9.416456 2.413622 12.180457 10.918864 10.326633 4.001554 4.458839 4.710636 3.300869 5.574768 4.648490 6.208362 5.453210 6.265913 1.975053 7.450099 8.792325 6.559191 8.639914 7.235484 9.300584 5.356217 4.683071 3.443486 6.002744 4.365126 4.312342 3.922750 9.510053 5.544332 0.000000 9.291533 8.013886 5.709262 2.903272 2.326615 7.269122 11.951357 2.749316 12.723855 1.005682 3.531305 3.086676 13.899849 12.307183 10.908812 12.493170 10.109987 10.543846 8.380542 9.326246 8.833857 12.314061 5.996362 5.041263 5.948395 3.556885 4.879089 3.728562 12.746214 13.007020 11.870748 10.606127 11.327682 14.593203 14.165906 5.554912 6.930403 12.060411 0.000000 0.0823165 0.0375901 0.0353463 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 297 297 297 297 297 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 18145 NPrTT= 89813 LenC2= 14219 LenP2D= 43106. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 314 RedAO= T EigKep= 4.79D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 294 294 294 294 294 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1600.67466010381 -1600.08460215176 0.590057952052 -1601.01700018197 -0.932398030211 -1601.35711689614 -0.340116714169 -1601.39544463378 -0.038327737647 -1601.45024177274 -0.054797138956 -1601.45284748314 -0.002605710404 -1601.45374752955 -0.000900046406 -1601.45380076740 -0.000053237846 -1601.45380966754 -0.000008900150 -1601.45381093118 -0.000001263638 -1601.45381114204 -0.000000210858 -1601.45381115985 -0.000000017805 -1601.45381116404 -0.000000004197 -1601.45381116449 -0.000000000442 -1601.45381116452 -0.000000000038 -1601.45381116462 -0.000000000095 -1601.45381116462 0.000000000000 -1601.45381116 18 1.566311893148e+03 -8.960555246726e+03 3.182904992583e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1238869832. IVT= 318812 IEndB= 318812 NGot= 2818572288 MDV= 1595330237 LenX= 1595330237 LenY= 1595231200 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 49455 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -4.54327328e-01 -1.50252496e-01 4.33473626e-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 38 39 53 53 53 53 16 8 8 8 8 8 8 8 7 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 0.006716867 0.004649473 0.013700383 0.010630212 0.004008851 -0.011119987 -0.005531211 -0.014785001 0.003783793 0.012241285 0.009951526 0.006623103 0.016104848 -0.020783149 0.021425973 0.019341523 0.032747132 0.002089369 0.034586676 0.001094587 -0.009546979 -0.011079853 -0.001995157 0.088401188 -0.029565625 -0.006171244 0.025130003 0.033416165 -0.053511930 0.035260687 -0.093139418 -0.081184711 -0.094027292 0.088099975 0.123857194 -0.060612729 -0.020189970 -0.007887684 -0.006454012 -0.000298059 0.012866914 -0.000051867 -0.026204581 -0.010332625 -0.001670877 0.021476409 -0.003875525 -0.002917224 0.004895897 0.001072952 -0.011011065 0.001701306 0.004244484 0.012872050 -0.008311572 -0.001842428 -0.001015640 -0.008566564 -0.001965828 0.006964361 -0.005106293 -0.002220923 -0.010022785 -0.014227743 0.003471417 -0.018584750 -0.007970802 -0.003648103 -0.001409378 0.008643943 0.016889660 0.001442173 -0.000853007 -0.025531299 0.001071090 -0.011137811 0.007441577 -0.003897765 -0.008935433 -0.001355661 -0.000446639 -0.000850713 0.013387888 0.000680523 -0.003149736 -0.004046723 -0.005864366 -0.004725222 -0.002971169 0.003196224 0.018805403 0.005758127 0.001916901 -0.000864227 -0.000075525 -0.004479643 -0.002148311 -0.000052729 0.003387435 -0.007197093 -0.010504006 0.005475176 -0.004581366 0.008599505 -0.007093131 0.000016254 0.003466043 0.000047486 -0.005799577 0.002711100 -0.000619640 -0.002004680 -0.003141391 0.011416687 0.005762103 0.001664383 0.005961165 0.123857194 0.025556082 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1601.58857699618 -1601.58860807050 -0.000031074321 -1601.58859864898 0.000009421525 -1601.58860803401 -0.000009385027 -1601.58860767467 0.000000359340 -1601.58860855985 -0.000000885185 -1601.58860869000 -0.000000130146 -1601.58860869775 -0.000000007751 -1601.58860869817 -0.000000000424 -1601.58860869832 -0.000000000151 -1601.58860869834 -0.000000000022 -1601.58860869839 -0.000000000044 -1601.58860870 12 1.563360000810e+03 -8.714290295847e+03 3.062634227646e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1238869832. IVT= 318812 IEndB= 318812 NGot= 2818572288 MDV= 1595330237 LenX= 1595330237 LenY= 1595231200 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 49455 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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0.738229 0.743311 0.758510 0.762430 0.773431 0.779830 0.793462 0.799306 0.810169 0.814614 0.827176 0.834025 0.839293 0.845693 0.860081 0.867973 0.875721 0.884728 0.898059 0.922821 0.935282 0.938861 0.945222 0.957079 0.962722 0.974727 0.978968 0.989483 0.998556 1.002531 1.030505 1.042201 1.049545 1.074464 1.086283 1.104305 1.115950 1.134163 1.143411 1.174163 1.231126 1.239297 1.243132 1.290082 1.297547 1.339754 1.347230 1.352279 1.386016 1.401618 1.439842 1.542688 1.620211 1.688687 1.721897 1.777277 5.013488 5.031907 5.090944 7.124305 12.675948 13.259571 13.703664 13.856667 22.221594 22.267173 22.372560 22.475655 22.491898 22.516060 22.537518 22.564352 22.575498 22.618217 22.637148 22.653410 22.670127 22.723881 22.759906 31.440960 41.362301 41.376173 41.434037 41.434752 41.515023 41.521067 41.541600 191.321746 121.098057 29.114828 29.116035 29.117392 29.118838 29.118418 29.117051 29.118689 22.049054 15.957288 15.956826 15.955726 15.955784 15.956547 15.956448 15.956312 15.956161 15.958918 15.953057 15.955480 15.953151 15.953748 15.953427 15.955802 18.406470 17.468155 17.473706 17.480384 2.555788 2.509837 2.593999 2.608437 2.850951 2.776388 2.902272 1.724469 1.582375 1.588588 1.587810 1.418139 1.339456 1.609727 1.523908 0.820651 0.808267 1.000868 0.945310 1.694970 2.991533 1.938905 1.338122 1.374243 1.749291 1.573052 1.416888 1.267697 1.388925 1.314831 1.768385 1.532655 1.897543 1.432773 1.670148 2.233029 1.734129 1.190906 1.410349 1.386233 2.438372 1.484733 1.242802 1.398580 1.453468 1.663641 1.558276 1.773576 2.153909 1.427432 1.817971 1.538875 1.609240 1.470429 1.262841 0.950123 1.140170 1.683933 2.345806 2.131995 2.168338 1.106086 1.195956 2.218785 1.216208 1.017091 0.787162 2.101035 0.651990 1.689525 1.575861 1.462121 0.980253 0.852475 2.082411 1.844929 2.600744 1.315496 1.328037 2.138563 2.531059 1.629624 1.543742 1.887274 1.581249 1.316424 1.986796 3.136221 0.944432 1.254796 1.029579 1.321977 0.635889 0.791213 1.140069 0.464311 0.900755 0.439411 1.071439 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 N 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 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 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|4 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|5 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 N 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 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|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.03792 0.96843 1.06100 1.04565 0.71594 0.79865 0.81423 0.32641 0.02816 0.02479 0.01321 1.03894 0.96927 0.91336 1.06083 0.84665 0.58743 0.83021 0.50206 0.01893 0.02424 0.01987 1.03820 0.96608 1.08442 0.68959 1.04288 0.81388 0.26628 0.81043 0.03108 0.00983 0.02127 1.03794 0.96772 0.77972 0.99780 1.04513 0.40133 0.72040 0.81432 0.01147 0.02122 0.02247 0.74125 1.22706 0.98068 1.00386 1.21075 0.55601 1.79376 1.79399 1.79845 0.21045 0.20911 0.20974 0.64440 0.66402 0.70619 0.44285 0.25872 0.46553 1.13229 0.85936 0.94391 0.91038 0.98797 1.17115 1.28565 0.16268 0.36633 0.43324 1.13238 0.85935 0.95559 0.88832 1.22880 1.07909 1.13436 0.47644 0.30715 0.34801 1.13267 0.85895 0.98110 0.90504 1.12690 1.23597 0.95780 0.30837 0.37798 0.38638 1.13254 0.85915 0.97579 0.85675 1.04752 1.20136 1.12639 0.37686 0.40506 0.26691 1.13267 0.85914 0.96829 0.96809 0.98202 1.13500 1.21092 0.42090 0.39790 0.47439 1.13292 0.85883 0.99090 1.01499 1.18082 0.89908 1.15883 0.47227 0.31156 0.45631 1.13290 0.85887 0.98651 1.01131 1.10475 1.09304 1.04434 0.44148 0.42203 0.40166 1.15929 0.83118 0.83353 0.76723 0.90465 1.02162 1.15407 0.15206 0.25772 0.47159 1.17424 0.81414 0.72173 0.70040 0.87566 0.85579 0.95463 0.13536 0.09042 0.26596 1.17443 0.81395 0.75929 0.39707 0.89449 0.77111 0.90658 -0.12344 0.18380 -0.28643 1.17437 0.81410 0.73578 0.57776 0.84043 0.89232 0.85833 0.07717 0.10597 0.12308 1.17438 0.81396 0.75233 0.56600 0.88634 0.78333 0.94857 0.03666 0.21476 0.18955 1.17438 0.81394 0.75432 0.56675 0.90863 0.77461 0.93591 0.12450 0.18633 0.09898 1.17436 0.81394 0.76326 0.34232 0.77275 0.85501 0.92374 0.05014 0.15031 -0.36666 1.17451 0.81386 0.73682 0.75784 0.92087 0.81871 0.79343 0.15729 0.28774 0.03575 1.17451 0.81389 0.73713 0.73679 0.87594 0.82385 0.83422 0.16463 0.29247 0.03413 1.17474 0.81389 0.81422 0.25542 0.71263 0.77349 0.92068 0.16612 0.07998 0.10145 1.17452 0.81395 0.78687 0.30152 0.82940 0.88971 0.78867 -0.07302 -0.05570 0.19362 1.17432 0.81404 0.75330 0.54232 0.88273 0.96329 0.79244 0.00181 0.18199 0.19442 1.17431 0.81402 0.75403 0.49692 0.94929 0.88989 0.80511 0.13393 -0.03168 0.21156 1.17442 0.81396 0.77444 0.31469 0.85289 0.87829 0.80473 -0.03431 -0.19192 0.15095 1.17459 0.81383 0.74525 0.76478 0.91814 0.80529 0.78146 0.11780 0.07003 0.27762 1.17459 0.81387 0.74755 0.73800 0.83091 0.88883 0.78622 0.10329 0.04954 0.27615 0.50900 0.23962 0.50922 0.25184 0.51383 0.21348 0.51176 0.22371 0.50816 0.19582 0.49797 0.21630 0.49823 0.20412 0.50584 0.20470 0.50787 0.20131 0.47122 0.14759 0.47116 0.16085 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 38 39 I I I I S O O O O O O O N 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 0.165596 0.188226 0.226057 0.180474 1.083167 -0.252944 -0.409485 -0.271172 -0.248322 -0.549328 -0.476495 -0.496879 -0.552927 -0.588321 0.509135 -0.199322 -0.365877 -0.338345 0.520822 -0.496824 -0.487550 0.187378 0.350455 -0.300651 -0.197386 0.461855 -0.468788 -0.408945 0.251382 0.238932 0.272694 0.264530 0.296015 0.285728 0.297654 0.289462 0.290821 0.381192 0.367986 0.00000 -3.99101866e+00 7.73607135e-01 7.12288097e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -10.1442 1.9663 1.8105 10.4904 -245.6586 -224.3934 -229.7333 42.1920 21.4205 -4.0303 -12.3969 8.8684 3.5285 42.1920 21.4205 -4.0303 -866.4402 -49.8253 -62.8961 -229.0169 131.1905 42.6029 -154.2730 9.4097 11.2909 -9.0301 -21995.1322 -4592.5068 -3404.2755 2202.4903 709.4771 748.6457 -365.6632 -221.8628 -253.9901 -4395.9521 -4461.4952 -1340.2724 -147.3987 -2.0644 192.8867 0 -1601.5886087 3.45E-9 3.116E-5 -9.2167658,6.5934101,2.6233557,31.3687031,15.9255811,-2.9964529 C01 [X(C15H11I4N1O7S1)] -3.9910187 0.7736071 0.7122881 @ -0.000003704 -0.000010374 0.000007400 0.000003505 0.000013589 -0.000003024 -0.000002147 0.000000099 -0.000010971 -0.000001058 -0.000009572 0.000010273 0.000002218 0.000031482 0.000017590 -0.000016282 0.000043590 0.000037908 -0.000013317 0.000008033 -0.000026091 0.000021427 0.000021240 0.000010521 0.000002862 -0.000026744 -0.000034689 -0.000062942 0.000015823 -0.000024624 0.000008439 -0.000022516 -0.000002039 0.000013620 0.000006234 -0.000021866 0.000035136 0.000109245 -0.000046443 0.000042837 0.000068805 0.000036722 -0.000003766 0.000001833 -0.000026586 -0.000061739 -0.000212916 0.000013859 -0.000026884 0.000013970 0.000008452 0.000027175 0.000007366 0.000017019 -0.000021746 -0.000015816 -0.000003625 0.000007753 -0.000006448 0.000006440 0.000015061 0.000002128 0.000010583 0.000012939 0.000063436 -0.000000103 0.000034806 -0.000051448 -0.000000346 -0.000020660 -0.000005923 0.000009236 -0.000023444 0.000020749 0.000012180 -0.000038313 0.000000999 -0.000014867 0.000043066 -0.000016461 0.000007899 0.000020189 -0.000022500 0.000018731 0.000001501 -0.000003851 -0.000011325 -0.000009799 -0.000001622 -0.000007972 0.000006387 0.000040571 -0.000015900 0.000004423 0.000010109 0.000003012 -0.000008266 -0.000014950 -0.000000321 -0.000009202 -0.000000738 -0.000016976 -0.000006518 -0.000010768 0.000018066 0.000000181 -0.000004368 0.000015429 0.000003425 -0.000003245 -0.000011282 0.000009304 -0.000005925 -0.000014348 0.000013534 -0.000033116 0.000032076 845.845880000001 AuxInfo=1/0/N:17,18,14,24,25,15,23,28,27,21,20,16,26,19,22,4,3,2,1,13,8,7,9,6;10,11,12,5/E:(1,2)(4,5)(8,9)(10,11)(16,17)(18,19);(2,3)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,21.1,23.1;2.1,3.1,4.3/rA:39IIIIS3OOO1O1OO1O1NCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;;;s5;s5;s5;;;s14;s13s14;s15;s15;s6;s1s18s19;s2s17s19;s7s9s16;s6;s23;s23;s8;s3s25s26;s4s24s26;s14;s14;s16;s17;s18;s13;s13;s24;s25;s7;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2103 CBGUSER 000131742 EM64L-G09RevD.01 16-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C15H11I4NO7S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 845.845880000001 0 1 AuxInfo=1/0/N:17,18,14,24,25,15,23,28,27,21,20,16,26,19,22,4,3,2,1,13,8,7,9,6;10,11,12,5/E:(1,2)(4,5)(8,9)(10,11)(16,17)(18,19);(2,3)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,21.1,23.1;2.1,3.1,4.3/rA:39IIIIS3OOO1O1OO1O1NCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;;;s5;s5;s5;;;s14;s13s14;s15;s15;s6;s1s18s19;s2s17s19;s7s9s16;s6;s23;s23;s8;s3s25s26;s4s24s26;s14;s14;s16;s17;s18;s13;s13;s24;s25;s7;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25453.inp" -scrdir="/scratch/" chk=000131742-Freq.chk nprocshared=8 mem=21GB #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 000131742 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 39 127 127 127 127 32 16 16 16 16 16 16 16 14 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 1 126.9004000 126.9004000 126.9004000 126.9004000 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 5 5 5 5 0 0 0 0 0 0 0 0 2 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 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 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| 0.000389 0.000100 0.106194 0.027372 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.495735e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2486.7074492761 314 708 314 104 104 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 39 39 39 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 0 0 845.845880000001 AuxInfo=1/0/N:17,18,14,24,25,15,23,28,27,21,20,16,26,19,22,4,3,2,1,13,8,7,9,6;10,11,12,5/E:(1,2)(4,5)(8,9)(10,11)(16,17)(18,19);(2,3)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,21.1,23.1;2.1,3.1,4.3/rA:39IIIIS3OOO1O1OO1O1NCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;;;s5;s5;s5;;;s14;s13s14;s15;s15;s6;s1s18s19;s2s17s19;s7s9s16;s6;s23;s23;s8;s3s25s26;s4s24s26;s14;s14;s16;s17;s18;s13;s13;s24;s25;s7;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.166383 0.000000 6.688910 6.199336 0.000000 7.267636 7.001779 6.156049 0.000000 8.948203 6.912481 4.031392 4.283919 0.000000 3.245895 3.282047 5.545670 5.424047 6.771446 0.000000 6.317929 7.297591 6.678248 11.278115 10.383827 6.985779 0.000000 7.137081 6.777534 3.223189 3.269956 2.316424 5.568830 9.389445 0.000000 5.299827 7.630226 7.973021 11.527909 11.479728 6.746422 2.326191 10.187893 0.000000 9.896408 8.201330 5.641578 3.847104 1.853334 7.782434 12.048306 3.061535 12.990048 0.000000 10.141274 7.898481 4.341723 5.852291 1.614446 8.069275 10.753954 3.529046 12.117276 2.726774 0.000000 8.502803 5.546186 4.366388 4.202418 1.629454 5.892976 10.011390 3.060336 11.006007 2.858894 2.795431 0.000000 7.659160 7.484308 9.123392 12.986315 12.333665 7.975171 3.199845 11.585952 3.217417 14.009073 12.798661 11.594941 0.000000 5.635184 5.623154 8.183096 11.045437 11.014402 5.780460 3.702655 10.122312 2.974199 12.543664 11.749621 10.149766 2.478649 0.000000 4.434900 4.436535 7.133850 9.547075 9.743815 4.259690 4.050761 8.782443 3.460151 11.196524 10.598548 8.863033 3.842791 1.520797 0.000000 6.322635 6.303568 7.819659 11.528942 10.999800 6.556983 2.427612 10.168435 2.495025 12.638413 11.546012 10.278212 1.474244 1.551970 2.567057 0.000000 4.960623 3.092489 6.706801 8.878404 8.887683 3.749542 4.832686 8.192626 4.744588 10.347857 9.747995 7.855031 4.625736 2.546836 1.418007 3.404599 0.000000 3.092868 4.967775 6.903352 8.970138 9.591076 3.743174 4.258708 8.323489 3.254143 10.929357 10.549533 8.850535 4.738257 2.555910 1.418362 3.421378 2.445325 0.000000 3.099789 3.106471 5.714226 6.760735 7.577631 1.421256 5.788411 6.458783 5.488809 8.797213 8.708571 6.686613 6.566040 4.361688 2.841095 5.161136 2.447689 2.451361 0.000000 2.140964 4.437543 6.214263 7.610557 8.565920 2.451657 5.160509 7.191448 4.428115 9.780195 9.653596 7.844645 6.043013 3.850267 2.452932 4.653613 2.819770 1.409660 1.415750 0.000000 4.434140 2.140312 5.998452 7.503339 7.771661 2.465131 5.647778 7.041763 5.619354 9.126792 8.771974 6.702311 5.958134 3.847773 2.457798 4.644971 1.410370 2.827869 1.416783 2.447869 0.000000 5.742075 6.997765 7.395803 11.335308 10.894194 6.591346 1.399534 9.815469 1.253547 12.496473 11.433399 10.373808 2.466739 2.545863 3.112749 1.540549 4.176227 3.337022 5.281402 4.491862 5.150304 0.000000 3.848150 3.676704 4.399917 4.403295 5.460171 1.396921 7.198650 4.174886 7.312221 6.488055 6.770957 4.742297 8.623423 6.645617 5.154266 7.167607 4.587269 4.651224 2.441524 3.378207 3.292910 7.068592 0.000000 4.656355 4.477043 4.963287 3.065886 5.020286 2.372834 8.585534 3.702337 8.663179 5.678995 6.512537 4.361316 10.033798 8.005438 6.497593 8.581198 5.882803 5.945105 3.695734 4.601643 4.522926 8.470566 1.421076 0.000000 4.271386 3.980711 3.071158 4.979542 4.958449 2.477140 6.345098 3.702312 6.845732 6.275137 6.039749 4.451439 8.128465 6.460835 5.085927 6.674959 4.572253 4.686153 2.886915 3.642225 3.498448 6.466592 1.419194 2.485346 0.000000 5.997235 5.634635 3.080025 3.103777 3.030768 4.251074 8.548581 1.318590 9.184712 3.974552 4.367522 3.090682 10.565484 8.962913 7.578524 9.125350 6.982618 7.111668 5.164600 5.943029 5.790382 8.836819 2.856871 2.497371 2.502933 0.000000 5.336522 4.960523 2.121906 4.453910 3.787032 3.724725 7.114370 2.426967 7.869060 5.132196 4.820921 3.649854 9.178595 7.703720 6.392361 7.751809 5.860290 6.001200 4.281729 4.984276 4.816883 7.451136 2.420966 2.842109 1.397078 1.459184 0.000000 5.653327 5.356408 4.433363 2.132484 3.865979 3.655365 9.160222 2.434929 9.486663 4.387734 5.397289 3.533812 10.891627 9.029708 7.556297 9.433471 6.922092 7.023664 4.859400 5.720295 5.597033 9.236224 2.422643 1.393000 2.847078 1.458759 2.472763 0.000000 6.494860 5.560581 8.802518 11.523800 11.409304 6.252993 4.514137 10.697664 3.993707 12.949587 12.125576 10.426811 2.600646 1.103734 2.172731 2.141017 2.693966 3.420738 4.865390 4.593566 4.083836 3.466661 7.168853 8.492596 7.049116 9.526440 8.297524 9.544478 0.000000 5.582147 6.475941 8.925932 11.577806 11.827138 6.247708 4.087082 10.779666 2.699494 13.301731 12.617421 11.000903 2.751264 1.106034 2.166196 2.169633 3.405738 2.702229 4.863952 4.088251 4.587010 2.735779 7.200592 8.525042 7.109663 9.602812 8.379098 9.601997 1.787450 0.000000 6.595663 5.744840 7.149862 11.114972 10.253436 6.368321 2.461156 9.602455 3.315361 11.945879 10.714953 9.518044 2.097426 2.189322 2.775756 1.103094 3.169928 3.774701 5.028292 4.792975 4.336421 2.156773 6.834899 8.245835 6.220992 8.607883 7.212642 9.006600 2.527490 3.086329 0.000000 6.054935 3.146018 7.203727 9.551657 9.250567 4.631387 5.147912 8.802779 5.291437 10.765709 10.009151 8.131801 4.458962 2.747619 2.178728 3.468958 1.094504 3.437995 3.437402 3.914185 2.170826 4.555625 5.392671 6.641229 5.311824 7.637724 6.511944 7.624178 2.483325 3.728324 3.065184 0.000000 3.157737 6.061393 7.514695 9.702668 10.417241 4.624492 4.133362 9.011992 2.597797 11.736999 11.352669 9.775565 4.654177 2.757639 2.175772 3.486346 3.435618 1.093681 3.442995 2.176124 3.921546 3.074919 5.487789 6.739375 5.479327 7.841201 6.728766 7.785614 3.747460 2.502271 4.092824 4.340811 0.000000 7.764666 8.170727 9.850616 13.535558 13.113643 8.414276 3.676919 12.241804 3.094413 14.751232 13.634195 12.388000 1.025066 2.760193 4.212792 2.116548 5.188334 4.933600 6.999306 6.312349 6.516247 2.737948 9.147659 10.546321 8.732771 11.194133 9.827273 11.459673 2.945864 2.608777 2.991920 5.122859 4.646391 0.000000 8.362172 8.000307 9.173700 13.442354 12.482975 8.617754 3.140915 11.824336 3.724525 14.211381 12.822123 11.810446 1.023651 3.396034 4.640524 2.120468 5.305114 5.523724 7.235245 6.767896 6.593578 2.843964 9.143769 10.561886 8.513186 10.879543 9.456889 11.325335 3.495564 3.745315 2.372654 5.066917 5.454344 1.710142 0.000000 4.791029 4.713434 6.054422 3.168815 5.833267 2.546072 9.279407 4.613262 9.138426 6.274173 7.380632 5.073799 10.498421 8.324747 6.804272 9.068026 6.193082 6.222099 3.966248 4.852588 4.816779 9.023866 2.167089 1.092107 3.456543 3.500674 3.933088 2.184589 8.758925 8.771917 8.808769 6.953507 7.002507 10.954431 11.102693 0.000000 4.149247 3.873141 3.159211 6.071426 5.718751 2.743999 5.278456 4.596538 5.881184 7.178213 6.616843 5.191123 7.077020 5.531322 4.244662 5.630614 3.827817 3.953067 2.574962 3.159457 3.006283 5.422606 2.184063 3.469220 1.092205 3.496258 2.173535 3.938957 6.153856 6.218944 5.161411 4.562868 4.740455 7.700443 7.435490 4.345086 0.000000 6.288256 7.976901 6.711322 11.385705 10.561975 7.317161 0.996617 9.416456 2.413622 12.180457 10.918865 10.326633 4.001554 4.458839 4.710636 3.300869 5.574767 4.648490 6.208363 5.453210 6.265913 1.975052 7.450099 8.792326 6.559191 8.639914 7.235484 9.300585 5.356217 4.683070 3.443486 6.002744 4.365126 4.312342 3.922751 9.510053 5.544333 0.000000 9.291533 8.013886 5.709262 2.903271 2.326615 7.269121 11.951357 2.749316 12.723856 1.005682 3.531305 3.086676 13.899849 12.307183 10.908812 12.493170 10.109987 10.543846 8.380543 9.326245 8.833857 12.314061 5.996362 5.041263 5.948395 3.556885 4.879089 3.728562 12.746215 13.007021 11.870748 10.606127 11.327682 14.593203 14.165907 5.554912 6.930402 12.060411 0.000000 C15H11I4NO7S 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 0 0 845.845880000001 AuxInfo=1/0/N:17,18,14,24,25,15,23,28,27,21,20,16,26,19,22,4,3,2,1,13,8,7,9,6;10,11,12,5/E:(1,2)(4,5)(8,9)(10,11)(16,17)(18,19);(2,3)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,21.1,23.1;2.1,3.1,4.3/rA:39IIIIS3OOO1O1OO1O1NCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;;;s5;s5;s5;;;s14;s13s14;s15;s15;s6;s1s18s19;s2s17s19;s7s9s16;s6;s23;s23;s8;s3s25s26;s4s24s26;s14;s14;s16;s17;s18;s13;s13;s24;s25;s7;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.0823165 0.0375901 0.0353463 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= 18145 NPrTT= 89813 LenC2= 14219 LenP2D= 43106. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 314 RedAO= T EigKep= 4.79D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 294 294 294 294 294 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1600.81963289113 -1601.03825849595 -0.218625604825 -1598.11646974721 2.921788748744 -1601.00254141544 -2.886071668230 -1598.72639625471 2.276145160728 -1601.23598718844 -2.509590933735 -1601.26768808535 -0.031700896902 -1601.45476751425 -0.187079428908 -1601.53459392215 -0.079826407898 -1601.56476294997 -0.030169027822 -1601.58382718850 -0.019064238528 -1601.58588812880 -0.002060940301 -1601.58771920516 -0.001831076354 -1601.58844368961 -0.000724484457 -1601.58846773423 -0.000024044617 -1601.58849288083 -0.000025146594 -1601.58849968363 -0.000006802801 -1601.58850148331 -0.000001799679 -1601.58850177996 -0.000000296651 -1601.58850184315 -0.000000063190 -1601.58850184962 -0.000000006472 -1601.58850185170 -0.000000002075 -1601.58850185246 -0.000000000764 -1601.58850185275 -0.000000000292 -1601.58850185275 -0.000000000001 -1601.58850185280 -0.000000000043 -1601.58850185 26 1.563360608480e+03 -8.714291734746e+03 3.062635175137e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1238870336. IVT= 319316 IEndB= 319316 NGot= 2818572288 MDV= 1595329733 LenX= 1595329733 LenY= 1595230696 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 49455 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 2818571580 using IRadAn= 2. Defaulting to unpruned grid for atomic number 53. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1238563119. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 49455 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 2.18D-14 1.00D-09 XBig12= 6.87D+03 7.66D+01. AX will form 120 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 2.18D-14 1.00D-09 XBig12= 6.14D+03 1.35D+01. 117 vectors produced by pass 2 Test12= 2.18D-14 1.00D-09 XBig12= 3.31D+01 1.17D+00. 117 vectors produced by pass 3 Test12= 2.18D-14 1.00D-09 XBig12= 6.03D-02 3.99D-02. 112 vectors produced by pass 4 Test12= 2.18D-14 1.00D-09 XBig12= 4.65D-05 6.51D-04. 33 vectors produced by pass 5 Test12= 2.18D-14 1.00D-09 XBig12= 6.97D-09 4.67D-06. 4 vectors produced by pass 6 Test12= 2.18D-14 1.00D-09 XBig12= 9.71D-13 7.73D-08. 3 vectors produced by pass 7 Test12= 2.18D-14 1.00D-09 XBig12= 1.07D-15 2.49D-09. InvSVY: IOpt=1 It= 1 EMax= 8.53D-14 Solved reduced A of dimension 623 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 382.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 523.153 26.549 356.104 25.298 19.883 268.833 1560.589 554.8721170 .842 194.490 164.991 624.426 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4926.200S 2017-07-16T04:26:11.000+02:00 -88.28700 -18.86153 -18.83564 -18.80598 -18.79907 -18.79247 -18.79133 -18.79085 -14.01509 -10.05744 -10.03315 -10.02102 -10.01552 -9.99946 -9.99914 -9.99449 -9.99372 -9.98051 -9.96217 -9.96179 -9.96035 -9.95292 -9.94923 -9.93450 -7.87812 -5.89863 -5.89758 -5.89290 -1.04573 -1.04003 -0.99367 -0.97070 -0.96042 -0.91387 -0.89735 -0.84922 -0.84059 -0.82568 -0.76131 -0.75481 -0.74690 -0.72193 -0.69378 -0.67242 -0.66939 -0.66102 -0.65889 -0.64398 -0.61461 -0.60290 -0.58164 -0.58001 -0.56691 -0.54433 -0.52976 -0.50348 -0.49609 -0.48475 -0.47842 -0.47366 -0.46349 -0.44838 -0.44287 -0.43625 -0.43353 -0.42077 -0.41472 -0.41225 -0.41127 -0.40542 -0.40360 -0.39779 -0.39458 -0.38214 -0.37928 -0.36972 -0.36622 -0.35743 -0.35505 -0.35273 -0.34834 -0.33776 -0.33291 -0.31552 -0.30946 -0.30430 -0.30036 -0.27651 -0.27615 -0.27523 -0.27115 -0.26628 -0.26498 -0.26334 -0.26145 -0.26060 -0.25605 -0.25007 -0.24785 -0.24608 -0.24394 -0.23873 -0.22673 -0.21651 -0.19083 -0.11016 -0.10579 -0.09307 -0.09157 -0.08647 -0.08436 -0.07902 -0.07585 -0.07542 -0.06601 -0.02927 0.00506 0.01606 0.02081 0.02247 0.02575 0.02885 0.03068 0.03355 0.03730 0.03928 0.04298 0.04528 0.04630 0.05250 0.05572 0.05835 0.05946 0.06747 0.08036 0.08777 0.09442 0.10761 0.11320 0.11897 0.12132 0.12963 0.13596 0.14093 0.14350 0.15049 0.15464 0.16295 0.16965 0.18134 0.18738 0.19785 0.19942 0.20766 0.22362 0.23672 0.24093 0.24804 0.26584 0.26929 0.27553 0.28149 0.28573 0.29850 0.30268 0.31209 0.31419 0.31965 0.32520 0.32767 0.33137 0.33927 0.34160 0.35036 0.35447 0.35779 0.36468 0.36631 0.37651 0.37863 0.38415 0.38658 0.39366 0.40338 0.40630 0.41367 0.41845 0.42110 0.42818 0.43211 0.43817 0.44667 0.44860 0.45891 0.46120 0.46872 0.47148 0.47836 0.48446 0.49099 0.49567 0.50805 0.51656 0.52300 0.53119 0.53921 0.55523 0.56166 0.57337 0.58366 0.58612 0.59548 0.59630 0.61230 0.61358 0.63141 0.63440 0.64264 0.65197 0.65697 0.67684 0.68217 0.70284 0.70999 0.71411 0.72878 0.73818 0.74334 0.75853 0.76246 0.77345 0.77991 0.79352 0.79934 0.81017 0.81463 0.82720 0.83400 0.83928 0.84565 0.86014 0.86799 0.87571 0.88473 0.89809 0.92281 0.93529 0.93885 0.94522 0.95708 0.96271 0.97477 0.97897 0.98952 0.99854 1.00250 1.03045 1.04215 1.04957 1.07440 1.08626 1.10429 1.11592 1.13414 1.14340 1.17417 1.23112 1.23922 1.24308 1.29008 1.29756 1.33976 1.34722 1.35227 1.38603 1.40163 1.43986 1.54267 1.62024 1.68868 1.72196 1.77728 5.01349 5.03188 5.09097 7.12430 12.67597 13.25960 13.70369 13.85670 22.22159 22.26718 22.37258 22.47565 22.49190 22.51606 22.53753 22.56436 22.57550 22.61823 22.63716 22.65341 22.67014 22.72388 22.75992 31.44096 41.36230 41.37617 41.43404 41.43477 41.51504 41.52108 41.54162 191.32175 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 38 39 I I I I S O O O O O O O N 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 0.165803 0.188167 0.226071 0.180644 1.083296 -0.253004 -0.409530 -0.271467 -0.248458 -0.549326 -0.476522 -0.496984 -0.552981 -0.588091 0.508999 -0.199404 -0.365816 -0.338406 0.521343 -0.497258 -0.487532 0.187682 0.350273 -0.300983 -0.197060 0.462968 -0.469060 -0.409503 0.251346 0.238868 0.272697 0.264525 0.296035 0.285735 0.297669 0.289458 0.290679 0.381170 0.367954 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 I I I I S O O O O O O O N C C C C C C C C C C C C C C C 0.165803 0.188167 0.226071 0.180644 1.083296 -0.253004 -0.028359 -0.271467 -0.248458 -0.181372 -0.476522 -0.496984 0.030424 -0.097877 0.508999 0.073293 -0.101291 -0.042370 0.521343 -0.497258 -0.487532 0.187682 0.350273 -0.011525 0.093619 0.462968 -0.469060 -0.409503 0.00000 -4.00013840e+00 -9.16513551e-01 -4.38524114e-01 5.23152788e+02 2.65494904e+01 3.56103992e+02 2.52983193e+01 1.98825464e+01 2.68833484e+02 -5.6004 -5.0226 -0.0015 -0.0012 -0.0007 1.8375 5.0011 8.8842 11.9245 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 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|A|A|A|A|A|A 4.2248 8.7455 11.9210 16.0984 19.1556 27.0666 31.4458 39.4845 47.1772 51.8301 54.5764 65.6106 67.2478 79.8514 92.7415 103.2591 117.3405 126.8128 133.1620 168.4950 172.6798 181.3341 203.5677 204.7147 222.7309 237.6884 240.5189 249.0330 258.1562 264.7439 269.2449 273.6677 308.4152 315.9356 342.6549 359.0982 369.5211 395.7403 408.0835 448.4109 486.4913 494.5576 504.2403 516.0243 526.4746 539.1490 563.7617 581.7656 584.5244 586.0422 626.0143 649.3988 681.4896 691.4711 703.2952 711.1223 751.5835 762.1359 780.5017 811.2709 821.9496 865.4703 866.5736 875.5214 892.3135 900.6595 915.0980 918.2008 954.9031 994.1182 1016.2652 1028.8922 1048.6659 1083.1243 1099.4060 1131.0950 1156.5945 1179.4386 1196.6150 1202.0570 1208.6328 1226.5703 1246.5225 1303.1694 1309.8102 1313.6652 1341.4507 1352.1710 1366.1065 1380.1574 1380.9468 1419.9728 1430.1029 1466.0550 1478.5531 1540.5106 1567.9535 1580.3383 1636.1995 1644.9180 3010.1050 3057.3476 3081.1100 3154.0501 3168.0036 3177.3151 3183.5778 3394.4413 3465.5365 3499.0761 3598.9730 17.8961 21.6533 11.5151 9.2379 27.4566 11.7161 8.1229 37.3259 14.6689 8.0051 16.5216 7.9254 16.1813 10.4038 15.9540 15.6492 12.0045 15.0891 10.0030 4.7251 4.7199 6.0742 10.1253 8.8536 6.9253 6.9336 4.7916 4.6348 3.3125 3.3906 7.0899 3.5509 1.5470 2.4027 6.8311 3.4726 7.2756 8.6814 9.0878 4.8736 5.4036 5.2534 7.4980 5.7844 7.2185 7.5307 5.3908 1.5063 2.7869 3.4957 1.5879 3.1630 7.5132 8.8399 5.4990 4.7311 7.7162 7.4390 3.6139 6.2457 17.1455 1.4035 3.8160 1.4806 2.4977 3.8909 1.3630 10.3482 1.8147 2.8434 3.1988 4.0366 2.1707 1.1694 3.0938 1.3500 2.1598 2.5458 1.7639 1.6520 1.6026 4.2769 1.5618 3.0607 3.5488 1.4486 2.0599 4.1891 1.3953 2.2547 3.9164 3.7544 5.8657 1.0991 9.4077 7.9722 6.4981 6.8750 1.1688 5.4879 1.0610 1.0867 1.1014 1.0925 1.0933 1.0927 1.0937 1.0664 1.0448 1.0640 1.0991 0.0002 0.0010 0.0010 0.0014 0.0059 0.0051 0.0047 0.0343 0.0192 0.0127 0.0290 0.0201 0.0431 0.0391 0.0808 0.0983 0.0974 0.1430 0.1045 0.0790 0.0829 0.1177 0.2472 0.2186 0.2024 0.2308 0.1633 0.1694 0.1301 0.1400 0.3028 0.1567 0.0867 0.1413 0.4726 0.2638 0.5853 0.8011 0.8917 0.5774 0.7535 0.7570 1.1232 0.9075 1.1788 1.2897 1.0095 0.3004 0.5610 0.7074 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