Gaussian 09 GINC-KIMIK2154 CBGUSER 000157551 EM64L-G09RevD.01 31-Aug-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 453.6170191999999 0 1 AuxInfo=1/0/N:30,27,22,28,26,19,25,21,17,18,20,23,29,24,1,5,6,7,2,3,4,16,13,15,14,11,12,9,10,8/E:(16,17,18)(19,20,21)(26,27)(28,29)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,22.2,26.1,27.1,28.1,29.1/rA:37ClFFFFFFOO1O1O1O1NNNN2C3C3C3C3C3C3C3CC3C3C3C3CCHHHHHHH/rB:;;;;;;;;;;;;s9s10;s11s12;;s13;s14s17;;s8s18s19;s15s17;s19s21;s13s16;s2s3s4s19;s1s23;;s25s26;s16s26;s5s6s7s26;s8;s22;s13;s27;s28;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20897.inp" -scrdir="/scratch/" chk=000157551.chk nprocshared=12 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 000157551 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 19 19 19 19 19 19 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 1 1 1 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 1 2 3 4 5 6 7 8 8 9 10 11 12 13 13 13 14 15 16 16 17 17 18 19 19 19 21 22 23 25 26 26 26 27 28 30 30 30 25 24 24 24 29 29 29 20 30 14 14 15 15 17 23 32 18 21 23 28 18 21 20 20 22 24 22 31 25 27 27 28 29 33 34 35 36 37 1.723 1.3652 1.365 1.3641 1.3677 1.3676 1.3664 1.3652 1.425 1.2518 1.2519 1.253 1.253 1.4171 1.404 1.0181 1.4261 1.4236 1.3581 1.3519 1.3949 1.3949 1.3948 1.3948 1.3948 1.4936 1.3948 1.0871 1.3919 1.3906 1.3904 1.3857 1.4873 1.0872 1.0856 1.0931 1.0957 1.094 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 17 17 23 9 9 10 11 11 12 23 13 13 18 14 14 17 20 20 22 8 8 18 15 15 17 19 19 21 13 13 16 2 2 2 3 3 4 1 1 23 27 27 28 25 25 26 16 16 26 5 5 5 6 6 7 8 8 8 35 35 36 8 13 13 13 14 14 14 15 15 15 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 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 30 23 32 32 10 18 18 12 21 21 28 18 21 21 17 20 20 22 24 24 18 19 19 17 22 22 21 31 31 16 25 25 3 4 19 4 19 19 23 27 27 28 29 29 26 33 33 26 34 34 6 7 26 7 26 26 35 36 37 36 37 37 116.9229 132.4298 111.201 112.2513 122.5163 118.7409 118.7428 122.3219 118.8372 118.8409 116.8454 120.1085 119.893 119.9985 120.4459 119.5527 120.0013 120.0034 120.796 119.2005 120.4453 119.5579 119.9968 121.2723 118.7281 119.9996 120.0004 118.9268 121.0727 117.7314 119.1821 123.0865 105.2038 105.6438 113.5404 105.6518 113.5191 112.5382 122.4784 119.1425 118.3791 117.9048 121.0516 121.0436 119.7341 120.0487 120.2172 124.0501 114.7158 121.2342 104.9259 105.38 113.7792 105.3799 113.7486 112.7894 109.3228 112.6936 108.8432 109.4355 107.5164 108.8929 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 30 30 20 20 20 23 23 32 32 17 17 32 32 9 9 10 10 11 11 12 12 28 28 23 23 13 13 21 21 13 13 18 18 14 14 17 17 22 22 24 24 20 20 24 24 20 20 20 22 22 22 15 15 17 17 13 13 16 16 1 1 23 23 28 28 29 29 27 27 29 29 27 27 27 28 28 28 8 8 8 8 8 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 19 19 21 21 21 21 23 23 23 23 25 25 25 25 26 26 26 26 26 26 26 26 26 26 26 26 26 26 20 20 30 30 30 17 17 17 17 23 23 23 23 18 18 18 18 21 21 21 21 23 23 28 28 18 18 18 18 21 21 21 21 20 20 20 20 20 20 20 20 22 22 22 22 24 24 24 24 24 24 22 22 22 22 25 25 25 25 27 27 27 27 27 27 27 27 28 28 28 28 29 29 29 29 29 29 18 19 35 36 37 18 21 18 21 16 25 16 25 17 20 17 20 17 22 17 22 13 25 26 34 14 20 14 20 15 22 15 22 8 19 8 19 8 18 8 18 21 31 21 31 2 3 4 2 3 4 19 31 19 31 1 27 1 27 26 33 26 33 25 33 25 33 16 34 16 34 5 6 7 5 6 7 90.0138 -90.0028 107.2176 -14.7087 -135.6099 -90.0685 89.9477 115.1297 -64.8542 0.054 -179.9504 154.6581 -25.3463 0.0086 179.9689 179.984 -0.0557 179.9516 0.0024 -0.0705 179.9802 -179.9937 0.0108 -0.0141 179.9905 -0.0254 -179.9855 179.9584 -0.0017 0.0326 179.9812 -179.9512 -0.0026 0.0228 -179.9605 179.9833 0.0 -179.9774 0.0061 -0.1075 179.876 -0.0104 179.9655 -179.8824 0.0936 -179.8831 -59.7788 60.1665 -0.0122 120.0921 -119.9626 179.9586 -0.0168 0.0087 -179.9667 0.0006 179.998 179.996 -0.0066 -179.9976 -0.0035 0.0049 179.999 -0.0077 179.9982 -179.9943 0.0116 0.0128 -179.992 179.9994 -0.0055 0.0058 120.0963 -119.9603 -179.9804 -59.8899 60.0535 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 187 222 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= 19701 NPrTT= 103935 LenC2= 15237 LenP2D= 47261. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 1.61D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 Using GEDIIS/GDIIS optimizer. local minimum Step number 29 out of a maximum of 187 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00075 0.00422 0.00591 0.00779 0.00992 0.01233 0.01552 0.01674 0.01702 0.01827 0.01885 0.01993 0.02038 0.02081 0.02158 0.02205 0.02209 0.02213 0.02236 0.02276 0.02290 0.02367 0.02402 0.04338 0.04719 0.06027 0.08385 0.10330 0.10637 0.10771 0.10816 0.10848 0.10974 0.11322 0.15565 0.15851 0.15921 0.15998 0.16006 0.16030 0.18473 0.21334 0.23149 0.23416 0.23525 0.24355 0.24580 0.24713 0.24774 0.24888 0.24913 0.24938 0.24977 0.24990 0.24999 0.25005 0.25016 0.25057 0.25137 0.25629 0.26116 0.26718 0.27964 0.30956 0.32145 0.32963 0.33668 0.34312 0.34390 0.34579 0.35134 0.35159 0.35327 0.37018 0.39124 0.39928 0.41482 0.41879 0.43482 0.43807 0.43960 0.44873 0.44995 0.45609 0.45836 0.46163 0.46969 0.47494 0.48692 0.49210 0.51353 0.51465 0.51598 0.51794 0.51892 0.52087 0.52940 0.53676 0.58855 0.72622 0.79253 0.80122 0.82333 0.83001 1.00793 RFO step: Lambda=-1.45729970D-07. 1 2 3 0.00151667 0.00000206 0.00000000 0.00000199 0.00000062 0.00000062 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 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 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 3.42399 2.67158 2.66529 2.68747 2.66845 2.68262 2.68220 2.60615 2.82930 2.43904 2.42289 2.42856 2.47700 2.62067 2.64226 1.97157 2.80087 2.77918 2.57361 2.55594 2.71793 2.72681 2.69201 2.70519 2.63710 2.84678 2.66042 2.06488 2.69364 2.64559 2.67261 2.67467 2.83471 2.06531 2.06818 2.08250 2.07823 2.07556 2.09855 2.24961 1.96727 2.05258 2.16934 2.03087 2.08192 2.13403 2.07471 2.07434 2.09002 2.17922 2.08087 2.02302 2.08598 2.04761 2.13508 2.09534 2.09699 2.09002 2.13915 2.06015 2.07305 2.13871 2.01810 2.12636 2.10935 2.11131 2.06232 2.07578 2.09661 2.10854 1.85651 1.84948 1.94691 1.85768 1.98138 1.96298 2.10235 2.08969 2.09115 2.07152 2.11756 2.09407 2.06979 2.10388 2.10951 2.13516 2.02876 2.11926 1.86594 1.86149 1.96406 1.84325 1.95673 1.96427 1.89518 1.92180 1.81713 1.96237 1.93435 1.92727 1.50073 -1.80059 1.25530 -0.90015 -2.96622 -0.49646 2.65837 2.82918 -0.29918 -0.22397 2.98903 2.72596 -0.34423 -0.70241 2.26128 2.48632 -0.83318 -2.94746 0.18905 0.20961 -2.93706 -3.09313 -0.02344 0.01688 -3.12808 -0.27551 3.05325 2.85324 -0.10118 0.03794 -3.09827 -3.09159 0.05539 0.10137 -2.87937 3.05968 0.07895 -2.99448 -0.00642 0.10330 3.09136 -0.03805 3.12518 -3.13601 0.02723 3.07791 -1.10810 1.00257 -0.10736 1.98982 -2.18270 -3.12431 -0.00376 0.01225 3.13279 -0.05484 3.08607 -3.12368 0.01724 3.13686 -0.00781 -0.00406 3.13445 -0.00247 -3.14097 3.12957 -0.00893 -0.00380 3.14134 -3.13597 0.00917 0.11621 2.22043 -1.98769 -3.03506 -0.93084 1.14423 -0.00003 0.00003 0.00001 0.00001 -0.00001 -0.00003 0.00000 -0.00005 0.00000 -0.00006 0.00017 -0.00001 0.00005 0.00001 -0.00002 0.00001 -0.00009 -0.00001 0.00003 0.00000 0.00004 0.00002 0.00001 -0.00005 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00002 0.00001 -0.00003 0.00002 -0.00002 0.00000 -0.00001 -0.00002 0.00003 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00003 0.00003 -0.00002 0.00000 0.00002 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00003 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00002 0.00001 -0.00002 -0.00003 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00003 -0.00002 0.00000 -0.00003 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 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 -0.00002 0.00003 0.00000 0.00002 -0.00001 0.00002 -0.00002 -0.00005 0.00001 0.00000 0.00006 0.00000 0.00003 -0.00004 -0.00001 0.00001 -0.00004 -0.00002 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0.00003 0.00022 0.00008 0.00026 -0.00029 -0.00002 -0.00033 -0.00006 -0.00043 -0.00041 -0.00046 -0.00038 -0.00037 -0.00041 0.00029 0.00002 0.00010 -0.00016 -0.00003 -0.00002 -0.00001 0.00000 -0.00002 0.00000 -0.00002 -0.00001 0.00002 0.00000 0.00007 0.00005 0.00001 0.00001 -0.00004 -0.00004 -0.00066 -0.00067 -0.00069 -0.00060 -0.00062 -0.00063 -0.00012 0.00001 0.00002 0.00005 -0.00002 -0.00007 -0.00001 -0.00011 0.00008 -0.00008 0.00017 -0.00003 0.00005 0.00000 0.00000 0.00001 -0.00020 0.00004 0.00004 0.00000 0.00010 0.00008 -0.00004 -0.00009 0.00003 -0.00008 0.00000 0.00000 -0.00003 0.00005 -0.00004 0.00003 0.00004 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00005 0.00018 -0.00005 -0.00006 0.00007 0.00005 -0.00012 -0.00002 0.00005 -0.00003 -0.00003 0.00001 0.00003 -0.00004 0.00002 -0.00004 0.00001 -0.00003 -0.00003 0.00004 -0.00019 0.00012 0.00007 0.00003 0.00000 -0.00003 0.00004 -0.00004 0.00000 -0.00004 -0.00002 0.00004 0.00005 0.00001 0.00005 -0.00002 -0.00002 -0.00007 0.00005 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-0.00072 0.00092 0.00103 0.00048 0.00058 -0.00061 -0.00046 -0.00017 -0.00001 -0.00228 -0.00217 -0.00231 -0.00272 -0.00262 -0.00275 -0.00007 -0.00023 -0.00015 -0.00030 -0.00023 -0.00021 0.00011 0.00014 -0.00005 0.00001 -0.00007 -0.00001 -0.00003 -0.00009 -0.00011 -0.00017 0.00006 0.00007 0.00015 0.00016 0.00116 0.00114 0.00118 0.00107 0.00106 0.00109 3.42385 2.67162 2.66530 2.68754 2.66842 2.68256 2.68217 2.60600 2.82938 2.43896 2.42312 2.42852 2.47708 2.62062 2.64224 1.97159 2.80063 2.77920 2.57367 2.55593 2.71808 2.72688 2.69204 2.70509 2.63713 2.84670 2.66042 2.06489 2.69361 2.64566 2.67255 2.67471 2.83478 2.06532 2.06818 2.08247 2.07822 2.07557 2.09873 2.24972 1.96727 2.05258 2.16937 2.03098 2.08179 2.13404 2.07474 2.07430 2.08998 2.17920 2.08091 2.02301 2.08594 2.04767 2.13503 2.09532 2.09691 2.09011 2.13909 2.06015 2.07313 2.13875 2.01809 2.12633 2.10939 2.11127 2.06232 2.07572 2.09661 2.10859 1.85655 1.84950 1.94700 1.85763 1.98136 1.96291 2.10242 2.08966 2.09111 2.07154 2.11754 2.09407 2.06980 2.10383 2.10955 2.13516 2.02877 2.11925 1.86596 1.86150 1.96403 1.84330 1.95671 1.96426 1.89493 1.92179 1.81750 1.96212 1.93457 1.92723 1.50043 -1.80077 1.25896 -0.89602 -2.96224 -0.49583 2.65856 2.82906 -0.29974 -0.22430 2.98903 2.72641 -0.34344 -0.70186 2.26160 2.48677 -0.83295 -2.94788 0.18856 0.20898 -2.93776 -3.09290 -0.02355 0.01688 -3.12809 -0.27617 3.05282 2.85301 -0.10118 0.03871 -3.09742 -3.09121 0.05584 0.10100 -2.87986 3.05908 0.07823 -2.99356 -0.00540 0.10378 3.09194 -0.03867 3.12472 -3.13618 0.02721 3.07563 -1.11027 1.00026 -0.11008 1.98720 -2.18545 -3.12438 -0.00399 0.01210 3.13249 -0.05508 3.08587 -3.12356 0.01738 3.13681 -0.00780 -0.00413 3.13444 -0.00249 -3.14106 3.12946 -0.00910 -0.00373 3.14141 -3.13582 0.00932 0.11736 2.22157 -1.98651 -3.03399 -0.92978 1.14532 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000165 0.000021 0.009283 0.001517 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.801919e-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 1 2 3 4 5 6 7 8 8 9 10 11 12 13 13 13 14 15 16 16 17 17 18 19 19 19 21 22 23 25 26 26 26 27 28 30 30 30 25 24 24 24 29 29 29 20 30 14 14 15 15 17 23 32 18 21 23 28 18 21 20 20 22 24 22 31 25 27 27 28 29 33 34 35 36 37 1.8119 1.4137 1.4104 1.4221 1.4121 1.4196 1.4194 1.3791 1.4972 1.2907 1.2821 1.2851 1.3108 1.3868 1.3982 1.0433 1.4822 1.4707 1.3619 1.3525 1.4383 1.443 1.4246 1.4315 1.3955 1.5065 1.4078 1.0927 1.4254 1.4 1.4143 1.4154 1.5001 1.0929 1.0944 1.102 1.0998 1.0983 -DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-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|-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 20 17 17 23 9 9 10 11 11 12 23 13 13 18 14 14 17 20 20 22 8 8 18 15 15 17 19 19 21 13 13 16 2 2 2 3 3 4 1 1 23 27 27 28 25 25 26 16 16 26 5 5 5 6 6 7 8 8 8 35 35 36 8 13 13 13 14 14 14 15 15 15 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 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 30 23 32 32 10 18 18 12 21 21 28 18 21 21 17 20 20 22 24 24 18 19 19 17 22 22 21 31 31 16 25 25 3 4 19 4 19 19 23 27 27 28 29 29 26 33 33 26 34 34 6 7 26 7 26 26 35 36 37 36 37 37 120.238 128.8929 112.7161 117.6042 124.2941 116.3604 119.2853 122.2711 118.8719 118.8508 119.7492 124.8601 119.2252 115.9106 119.5179 117.3195 122.3313 120.0541 120.1489 119.7496 122.5643 118.0379 118.7769 122.5392 115.6286 121.8315 120.8571 120.9694 118.1624 118.9337 120.1271 120.8105 106.3701 105.9674 111.5499 106.4374 113.5247 112.4704 120.4558 119.7303 119.8138 118.6891 121.3272 119.9814 118.5901 120.5437 120.866 122.3355 116.2393 121.4249 106.9105 106.6555 112.5324 105.6107 112.1125 112.5445 108.5858 110.1109 104.114 112.4353 110.8304 110.4247 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 30 30 20 20 20 23 23 32 32 17 17 32 32 9 9 10 10 11 11 12 12 28 28 23 23 13 13 21 21 13 13 18 18 14 14 17 17 22 22 24 24 20 20 24 24 20 20 20 22 22 22 15 15 17 17 13 13 16 16 1 1 23 23 28 28 29 29 27 27 29 29 27 27 27 28 28 8 8 8 8 8 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 19 19 21 21 21 21 23 23 23 23 25 25 25 25 26 26 26 26 26 26 26 26 26 26 26 26 26 20 20 30 30 30 17 17 17 17 23 23 23 23 18 18 18 18 21 21 21 21 23 23 28 28 18 18 18 18 21 21 21 21 20 20 20 20 20 20 20 20 22 22 22 22 24 24 24 24 24 24 22 22 22 22 25 25 25 25 27 27 27 27 27 27 27 27 28 28 28 28 29 29 29 29 29 18 19 35 36 37 18 21 18 21 16 25 16 25 17 20 17 20 17 22 17 22 13 25 26 34 14 20 14 20 15 22 15 22 8 19 8 19 8 18 8 18 21 31 21 31 2 3 4 2 3 4 19 31 19 31 1 27 1 27 26 33 26 33 25 33 25 33 16 34 16 34 5 6 7 5 6 85.9855 -103.1664 71.9233 -51.5747 -169.9517 -28.4449 152.3131 162.0999 -17.142 -12.8323 171.2585 156.1861 -19.723 -40.2449 129.5617 142.4554 -47.738 -168.8772 10.832 12.0097 -168.2811 -177.2234 -1.3431 0.967 -179.226 -15.7858 174.9383 163.4787 -5.7972 2.1737 -177.5177 -177.1348 3.1738 5.808 -164.9755 175.3068 4.5233 -171.5709 -0.3679 5.9188 177.1218 -2.1803 179.0598 -179.6801 1.5601 176.3513 -63.4893 57.4431 -6.1513 114.008 -125.0595 -179.0096 -0.2157 0.7019 179.4957 -3.1423 176.819 -178.9735 0.9878 179.7288 -0.4476 -0.2328 179.5908 -0.1413 -179.9643 179.3114 -0.5117 -0.2175 179.9854 -179.6777 0.5252 6.6581 127.2213 -113.8862 -173.8963 -53.333 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 453.6170191999999 AuxInfo=1/0/N:30,27,22,28,26,19,25,21,17,18,20,23,29,24,1,5,6,7,2,3,4,16,13,15,14,11,12,9,10,8/E:(16,17,18)(19,20,21)(26,27)(28,29)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,22.2,26.1,27.1,28.1,29.1/rA:37ClFFFFFFOO1O1O1O1NNNN2C3C3C3C3C3C3C3CC3C3C3C3CCHHHHHHH/rB:;;;;;;;;;;;;s9s10;s11s12;;s13;s14s17;;s8s18s19;s15s17;s19s21;s13s16;s2s3s4s19;s1s23;;s25s26;s16s26;s5s6s7s26;s8;s22;s13;s27;s28;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.230104 0.000000 9.143007 2.168919 0.000000 9.339941 2.174581 2.174522 0.000000 5.209262 11.980109 12.340174 11.630947 0.000000 6.088454 11.062647 11.737030 10.748164 2.168969 0.000000 6.073019 11.295098 11.608032 10.610223 2.174607 2.174578 0.000000 7.520206 4.187918 2.927072 2.916151 10.297423 9.930759 9.376351 0.000000 3.994393 7.113037 6.452962 6.437220 6.912200 7.216102 6.422027 4.041919 0.000000 6.134181 6.346141 5.211417 5.198182 8.820997 8.885640 7.961215 2.412386 2.195219 0.000000 6.150179 4.691639 5.942914 5.931329 8.834579 7.995464 8.883471 6.261109 6.254180 7.027616 0.000000 4.013692 6.164436 6.887213 6.871879 6.922600 6.450135 7.213852 6.297128 4.889732 6.264938 2.195211 0.000000 3.010305 6.357509 6.373704 6.356734 6.335399 6.295346 6.275977 4.832166 2.438696 4.079834 4.092521 2.462609 0.000000 5.019195 6.091164 5.293677 5.278461 7.904632 7.951004 7.231096 2.790684 1.251826 1.251859 6.002416 5.060183 2.828392 0.000000 5.030077 4.939791 5.810795 5.796635 7.911838 7.258549 7.942809 5.578173 5.049736 6.004080 1.253010 1.253002 2.840151 4.904993 0.000000 4.008686 7.217200 7.571512 6.858025 4.810054 4.289763 4.271297 5.748174 3.421806 4.926115 4.937390 3.437655 2.364336 3.870078 3.878362 0.000000 4.382112 4.978165 4.991186 4.974436 7.514729 7.204166 7.184641 3.665891 2.736880 3.573587 3.580118 2.753762 1.417068 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0 0 453.6170191999999 AuxInfo=1/0/N:30,27,22,28,26,19,25,21,17,18,20,23,29,24,1,5,6,7,2,3,4,16,13,15,14,11,12,9,10,8/E:(16,17,18)(19,20,21)(26,27)(28,29)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,22.2,26.1,27.1,28.1,29.1/rA:37ClFFFFFFOO1O1O1O1NNNN2C3C3C3C3C3C3C3CC3C3C3C3CCHHHHHHH/rB:;;;;;;;;;;;;s9s10;s11s12;;s13;s14s17;;s8s18s19;s15s17;s19s21;s13s16;s2s3s4s19;s1s23;;s25s26;s16s26;s5s6s7s26;s8;s22;s13;s27;s28;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.254370 0.000000 9.352767 2.260943 0.000000 9.519000 2.264361 2.268683 0.000000 5.330257 12.364992 12.145503 11.670196 0.000000 6.288905 11.525763 11.381998 10.538520 2.274940 0.000000 6.179941 11.718375 11.166587 10.699905 2.271004 2.261458 0.000000 7.867777 4.238760 2.946738 2.932775 9.632997 8.747586 8.413202 0.000000 4.731970 6.985239 6.066931 6.490349 6.684836 6.635841 5.750958 3.911536 0.000000 6.416895 6.648439 5.625137 5.446957 7.107898 6.336952 5.699698 2.778251 2.274766 0.000000 5.995266 4.600277 5.942144 5.975913 10.196143 9.927101 10.394974 6.326858 6.421048 7.173007 0.000000 3.736851 6.187619 6.931001 7.077111 8.287122 8.381029 8.690270 6.470906 5.189078 6.424119 2.273441 0.000000 3.066874 6.406335 6.481496 6.464665 6.398250 6.324413 6.348009 4.962001 2.918451 4.070164 4.179495 2.599192 0.000000 5.415921 6.179002 5.312497 5.410213 7.019574 6.543483 5.952376 2.854040 1.290686 1.282138 6.154140 5.275124 2.983674 0.000000 4.862396 4.904920 5.823244 5.906113 9.033053 8.845278 9.186238 5.672311 5.231030 6.133927 1.285138 1.310774 2.911627 5.054119 0.000000 4.087896 7.548807 7.357165 6.878626 4.845441 4.257489 4.334667 5.005349 2.957226 3.065275 6.192638 4.833513 2.377456 2.677402 5.025019 0.000000 4.408057 5.077050 5.116296 5.116904 7.510490 7.151131 7.160279 3.776760 2.886736 3.602400 3.695204 2.890710 1.386797 2.523090 2.554984 2.940933 0.000000 5.443281 4.870707 4.396073 4.380415 7.770079 7.194644 6.990821 2.458904 2.358275 2.387424 4.813494 4.310709 2.504379 1.482157 3.822100 3.015727 1.438264 0.000000 7.252464 2.415078 2.440242 2.435073 10.073989 9.325026 9.358759 2.409823 4.624262 4.350482 4.104470 4.820983 4.269338 3.782336 3.739760 5.242896 2.884809 2.458056 0.000000 6.797062 3.747481 3.090421 3.029163 9.076357 8.308622 8.156014 1.379117 3.484644 2.929776 4.999258 5.116345 3.798604 2.482782 4.302574 4.277506 2.507885 1.424551 1.431527 0.000000 5.141873 4.128958 4.677468 4.729611 8.739044 8.353727 8.537299 4.207391 4.185588 4.810472 2.374801 2.396120 2.441191 3.793756 1.470677 4.256636 1.442967 2.442233 2.438178 2.835053 0.000000 6.534397 2.723527 3.470316 3.541935 9.918364 9.342270 9.516441 3.683825 4.885275 5.100146 2.713379 3.624722 3.739290 4.272777 2.436390 5.229143 2.491390 2.816502 1.395496 2.449007 1.407834 0.000000 2.816553 7.528992 7.460940 7.261842 5.032551 4.981676 4.981339 5.481945 2.901440 3.866274 5.465530 3.769868 1.398221 3.046507 4.225542 1.361894 2.512600 3.137944 5.278083 4.527830 3.743448 4.957410 0.000000 8.745970 1.413739 1.410409 1.422149 11.480437 10.606451 10.647165 2.840666 5.902505 5.362331 5.003217 6.127517 5.775366 5.012428 4.941830 6.635858 4.391165 3.842442 1.506452 2.546545 3.813299 2.510601 6.764978 0.000000 1.811895 8.824533 8.782608 8.671462 4.180964 4.717206 4.653184 6.847452 3.787179 5.034455 6.250648 4.230313 2.446942 4.253230 5.026804 2.423878 3.771217 4.502780 6.621414 5.911147 4.862765 6.176735 1.425413 8.121300 0.000000 4.096101 9.960369 9.736132 9.269467 2.422314 2.422515 2.428456 7.268439 4.532052 4.879055 8.104384 6.358628 4.182516 4.703078 6.916499 2.424986 5.167479 5.364734 7.657547 6.661509 6.444211 7.558347 2.785479 9.058519 2.419743 0.000000 2.785472 9.965609 9.841729 9.589013 2.781994 3.575314 3.490915 7.641631 4.524628 5.463351 7.558026 5.578435 3.720512 4.958696 6.355256 2.819459 4.951737 5.462852 7.705417 6.855518 6.126028 7.387228 2.444603 9.179410 1.399987 1.414282 0.000000 4.575279 8.802103 8.539548 7.952884 3.733398 2.970530 3.076126 5.992557 3.802136 3.674676 7.461019 6.002162 3.617771 3.636763 6.302960 1.352544 4.292254 4.258052 6.501974 5.451326 5.600545 6.559091 2.347801 7.841062 2.763723 1.415377 2.434212 0.000000 5.324263 11.311538 11.025754 10.460717 1.412084 1.419579 1.419358 8.416161 5.765139 5.871039 9.562454 7.821539 5.681262 5.922445 8.393698 3.782467 6.628942 6.711750 9.008860 7.946426 7.913846 8.988255 4.284444 10.362644 3.808746 1.500067 2.540955 2.524966 0.000000 8.642269 5.006254 3.934620 3.123620 9.638939 8.443531 8.248856 1.497200 4.731648 2.914686 7.286009 7.444548 5.750313 3.522086 6.656255 5.219850 4.684537 3.362478 3.447862 2.494639 5.209178 4.713311 6.010560 3.657275 7.384373 7.349103 7.973901 5.976620 8.320819 0.000000 7.187721 2.349073 3.695771 3.808209 10.822882 10.258705 10.530016 4.573249 5.927410 6.182660 2.314783 3.879879 4.591501 5.361265 2.585239 6.214572 3.464092 3.908709 2.170408 3.447986 2.151289 1.092685 5.864923 2.730772 7.007230 8.499073 8.257026 7.541611 9.938202 5.564398 0.000000 2.615662 6.658341 6.943010 7.033948 6.771745 6.909170 7.016656 5.778167 3.740448 5.089711 3.694455 1.736139 1.043310 3.954393 2.442556 3.278112 2.032032 3.361824 4.746030 4.533829 2.533160 3.934826 2.096520 6.221720 2.640774 4.750628 4.018706 4.413574 6.237001 6.655705 4.599114 0.000000 2.923137 10.952828 10.847903 10.654117 2.435468 3.874211 3.732149 8.694221 5.412062 6.485282 8.284528 6.193959 4.612550 5.967860 7.106116 3.912370 5.910099 6.492353 8.717093 7.898577 7.021397 8.328982 3.441089 10.203307 2.170155 2.186466 1.092915 3.434729 2.776223 9.052499 9.158346 4.743064 0.000000 5.668476 8.984363 8.641833 7.873544 4.135605 2.824637 3.018655 5.936661 4.299316 3.571325 8.119261 6.861933 4.459355 3.902095 7.016277 2.082325 4.894165 4.595351 6.728150 5.600016 6.179320 6.970506 3.315732 7.949292 3.857423 2.194619 3.439564 1.094434 2.759923 5.654877 7.969794 5.330647 4.361936 0.000000 9.223922 4.506661 3.765590 2.386581 10.323968 9.003270 9.034080 2.123155 5.630239 3.897494 7.202042 7.661056 6.235613 4.390067 6.743715 5.827289 5.086447 3.928087 3.399405 2.864427 5.359082 4.663064 6.597013 3.290265 8.004512 8.019037 8.636650 6.621712 9.002333 1.102012 5.362792 7.073498 9.727262 6.283085 0.000000 8.088507 5.706079 4.855088 3.921756 8.654319 7.378232 7.247260 2.140876 4.359314 2.296429 7.348459 7.250519 5.316000 3.106830 6.601543 4.398420 4.444793 3.168343 3.885893 2.749689 5.192900 4.968181 5.351306 4.408077 6.686805 6.410054 7.144091 5.019384 7.311590 1.099751 5.903711 6.286133 8.222302 4.611957 1.830008 0.000000 9.384505 5.694743 4.275224 3.771775 10.165701 8.994130 8.593851 2.061543 5.146799 3.282093 8.248833 8.366946 6.590596 4.055389 7.604391 5.967604 5.563528 4.169788 4.295922 3.332109 6.140034 5.617597 6.786245 4.322121 8.110861 7.954640 8.631762 6.613599 8.833592 1.098341 6.450325 7.514863 9.688589 6.220686 1.811523 1.805232 0.000000 0.2364866 0.0778704 0.0636454 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= 300 300 300 300 300 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 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 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= 19701 NPrTT= 103935 LenC2= 15172 LenP2D= 47012. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 1.88D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 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= 297 297 298 299 299 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -2189.00827627162 -2189.19544944236 -0.187173170740 -2187.83934435976 1.356105082605 -2187.70615567811 0.133188681653 -2189.45198381986 -1.745828141752 -2188.89680811220 0.555175707656 -2189.56531609015 -0.668507977945 -2189.54688289702 0.018433193123 -2189.66408269769 -0.117199800667 -2189.69000511024 -0.025922412553 -2189.69864248394 -0.008637373699 -2189.70041589487 -0.001773410927 -2189.70050479544 -0.000088900570 -2189.70051625746 -0.000011462022 -2189.70058098339 -0.000064725935 -2189.70057243642 0.000008546971 -2189.70058161517 -0.000009178742 -2189.70058241694 -0.000000801780 -2189.70058269440 -0.000000277460 -2189.70058274419 -0.000000049786 -2189.70058275520 -0.000000011007 -2189.70058275676 -0.000000001564 -2189.70058275681 -0.000000000045 -2189.70058275679 0.000000000020 -2189.70058276 24 2.183804660978e+03 -1.175293061359e+04 4.084508137951e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1369366450. IVT= 335472 IEndB= 335472 NGot= 2818572288 MDV= 1466054811 LenX= 1466054811 LenY= 1465950686 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= 52003 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.01827426e+00 2.34930942e-02 7.53082978e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 17 9 9 9 9 9 9 8 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.004751984 -0.007124078 0.040936343 -0.003496418 -0.039375020 -0.010015106 -0.022946742 0.013559112 0.032002068 0.001001885 0.026310130 -0.037919764 0.026788722 -0.003284584 0.032474796 0.000257091 -0.032056344 -0.031681377 -0.002534729 0.041401048 -0.020108059 -0.020821953 -0.020205323 0.016179764 0.044754347 0.007678116 0.019848921 -0.021973519 0.046000907 0.000206426 -0.029018334 -0.036716809 -0.019947645 0.045371501 -0.009868046 0.019301240 0.010619471 -0.010966859 0.012829303 0.004935985 0.001491768 0.000072876 0.001433562 -0.003302436 -0.001516287 0.000663761 0.002170745 -0.000648718 0.041217376 0.005099131 -0.001198994 -0.003651414 -0.015060273 -0.011226039 0.001076965 -0.020455240 -0.000190204 -0.012501902 0.017706088 -0.003374992 -0.024843823 0.014299815 -0.001178907 -0.011728708 -0.003847399 -0.002136240 -0.050835207 0.005698467 -0.005479141 0.011222622 0.000613944 0.010898226 0.023131847 0.004389855 -0.021381305 0.010646051 -0.000925526 0.000508255 0.007722872 -0.002931387 0.014070169 -0.017346218 0.003290263 -0.019470203 -0.016455152 -0.003282752 0.012166203 -0.002552160 0.027930189 -0.023391634 0.002030143 -0.005548491 -0.000858552 0.004173147 -0.003203400 0.006315095 0.003252223 -0.000062112 0.003125054 0.001096801 0.001136089 -0.006889150 -0.004458141 -0.002623132 -0.004149923 0.005015088 -0.001611645 -0.002786197 0.003504947 0.003675187 0.004613698 0.050835207 0.017996127 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2189.78504384144 -2189.78511511834 -0.000071276902 -2189.78525691180 -0.000141793460 -2189.78524227841 0.000014633399 -2189.78525762641 -0.000015348000 -2189.78525847159 -0.000000845185 -2189.78525869697 -0.000000225383 -2189.78525877425 -0.000000077275 -2189.78525879310 -0.000000018852 -2189.78525879377 -0.000000000667 -2189.78525879380 -0.000000000034 -2189.78525879392 -0.000000000122 -2189.78525879 12 2.181326437460e+03 -1.165687962070e+04 4.038086515716e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1369366450. IVT= 335472 IEndB= 335472 NGot= 2818572288 MDV= 1466054811 LenX= 1466054811 LenY= 1465950686 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= 52003 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 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 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 -100.753991 -24.330595 -24.329727 -24.325757 -24.324198 -24.322601 -24.322406 -18.838595 -18.837645 -18.831994 -18.831115 -18.829718 -14.250491 -14.245020 -14.095722 -14.059305 -10.182384 -10.179615 -10.050711 -10.050000 -10.047980 -10.023897 -10.023164 -10.022622 -9.998830 -9.992424 -9.987856 -9.987138 -9.986018 -9.971595 -9.232736 -7.058761 -7.044612 -7.044263 -1.212556 -1.211212 -1.146869 -1.143625 -1.137486 -1.136882 -1.132306 -1.129996 -1.014668 -0.992695 -0.986938 -0.966487 -0.916835 -0.864584 -0.845197 -0.806318 -0.803600 -0.789524 -0.747037 -0.712470 -0.703311 -0.696207 -0.673515 -0.651458 -0.635849 -0.619638 -0.604968 -0.587943 -0.563801 -0.555623 -0.547098 -0.544346 -0.539850 -0.539303 -0.537445 -0.526570 -0.521659 -0.510214 -0.508611 -0.504105 -0.492097 -0.490168 -0.479371 -0.464468 -0.458984 -0.452132 -0.451099 -0.443691 -0.438866 -0.427084 -0.417904 -0.413055 -0.411153 -0.410878 -0.409255 -0.406163 -0.402287 -0.386191 -0.382553 -0.381986 -0.380230 -0.373881 -0.371912 -0.364839 -0.364687 -0.362469 -0.352623 -0.342197 -0.321832 -0.314872 -0.304671 -0.300125 -0.298578 -0.296755 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0.704583 0.713501 0.722545 0.728869 0.731460 0.737451 0.752019 0.754358 0.764011 0.766730 0.778994 0.788011 0.791539 0.815451 0.824008 0.835805 0.849391 0.858774 0.867783 0.874426 0.878336 0.885383 0.893458 0.901037 0.923007 0.929533 0.932028 0.938476 0.951596 0.954246 0.975396 0.981747 0.992972 1.003019 1.011696 1.031248 1.037550 1.046896 1.064911 1.068122 1.076184 1.083504 1.095796 1.104246 1.115296 1.124932 1.129643 1.146969 1.179032 1.187777 1.200942 1.219849 1.228813 1.258605 1.315083 1.339606 1.352775 1.376067 1.417437 1.516517 1.553878 1.634750 1.662712 1.725844 1.750880 1.757843 1.774211 1.839743 1.868593 2.167390 2.193758 5.834198 5.864787 5.885035 8.826077 22.158543 22.239794 22.358895 22.370978 22.468995 22.498872 22.521467 22.539396 22.547598 22.593840 22.620315 22.644246 22.689378 22.725610 31.293433 31.317099 31.472287 31.519266 41.419321 41.455244 41.499052 41.522250 41.537392 52.877216 52.884933 52.914736 52.922869 53.039732 53.046768 217.735359 137.016814 37.166525 37.166467 37.166767 37.166879 37.166594 37.166918 29.116521 29.116403 29.116082 29.116648 29.116271 22.046968 22.047311 22.043151 22.044699 15.965273 15.965038 15.955364 15.955931 15.955737 15.952866 15.954677 15.953056 15.954253 15.951583 15.952265 15.952547 15.953694 15.958212 21.398547 20.479216 20.498026 20.498185 3.290568 3.294533 2.480450 2.496516 3.865288 3.869096 3.874410 3.880152 2.519710 2.711477 2.801037 1.974711 1.882464 1.757164 2.360937 1.949948 1.866832 2.048429 2.230355 2.035669 1.846251 2.237502 2.188291 1.820408 2.009368 2.360629 2.144290 2.067622 1.825405 2.034264 2.263417 1.994137 2.684938 2.229919 2.701511 2.463123 1.862544 1.935825 2.032125 1.892510 2.088694 1.946097 2.122986 2.164190 2.125886 1.723129 1.389861 1.888773 1.444095 1.747972 1.695746 2.019540 2.703841 3.061340 3.076685 2.776141 1.525353 2.748830 3.292845 3.237688 3.094129 2.821261 2.945246 3.505586 3.492400 2.030346 1.787289 1.670713 2.310822 1.697713 2.412124 2.344385 2.123735 2.233261 1.932514 2.349385 2.569839 2.196714 2.263385 2.416637 1.866724 2.473293 2.529818 2.018009 1.693936 2.059816 2.029347 2.817619 2.615030 3.254835 2.588524 3.148111 2.547636 3.107991 4.151567 3.788049 3.052264 2.697510 2.459395 2.585902 1.788532 2.437134 2.361149 1.887435 2.062853 2.051424 2.383325 1.800048 1.970918 1.789977 2.132575 1.802693 1.777848 2.503062 2.617145 1.757582 1.990706 1.626387 1.719471 2.387450 1.709427 1.901294 1.563687 1.654243 1.872437 1.560442 1.653236 1.626116 1.914716 1.681815 1.623692 1.811715 1.531252 2.668233 2.133333 2.242868 2.015580 2.276454 1.792839 1.829270 1.749810 2.421950 2.618942 2.572692 1.898176 2.495992 2.364025 1.848040 1.838817 1.806622 1.871177 1.856880 2.015652 1.906494 1.794387 1.827997 2.277265 2.146517 2.534972 2.226133 2.413439 2.685986 2.553550 2.558205 2.849567 2.445937 2.208965 2.877455 2.347776 2.610864 2.609494 2.670156 2.323906 2.512145 2.250209 2.498148 2.381040 2.701456 2.499256 2.672556 2.568312 2.746969 2.698272 2.658965 2.603138 2.525033 2.795927 2.934778 2.755367 3.030290 2.956653 3.073931 2.707573 2.648045 2.555727 2.542555 2.685162 2.711495 2.739190 2.867978 2.799649 2.968697 2.727247 2.984500 2.686947 2.891698 2.785405 3.094642 3.340565 3.098368 2.939533 3.057025 2.910421 3.029712 2.984618 3.025328 2.999972 2.985331 2.991080 3.106531 3.061310 3.336893 3.297994 3.104860 3.112241 2.992865 3.192516 3.292287 2.929262 3.008040 3.239392 3.106791 3.429802 3.390782 3.217898 3.236810 3.160966 3.140529 3.289090 3.860470 3.500526 3.956300 4.218692 4.888920 5.022494 5.334989 5.375647 6.300812 5.451436 6.300928 6.380561 6.376945 6.465825 6.492987 16.513956 16.577967 16.508271 34.893981 57.407525 57.405176 57.398332 57.393428 57.405024 57.391486 57.412352 57.410705 57.402157 57.394781 57.395093 57.400997 57.390347 57.386598 80.066712 80.066549 80.070628 80.070051 105.850661 105.848782 105.841362 105.838310 105.837968 135.442904 135.441812 135.437021 135.435566 135.431768 135.431123 562.004376 2.181326437460D+03 PT32349.800S 2017-08-31T02:13:41.000+02:00 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 Cl F F F F F F O O O O O N N N N C C C C C C C C C C C C C C H H H H H H H 0.024662 -0.137499 -0.123321 -0.139395 -0.150131 -0.142515 -0.142036 -0.224597 -0.157182 -0.154172 -0.168209 -0.183384 -0.426423 0.028179 0.025120 -0.013443 0.183600 0.128276 0.246014 0.171719 0.386062 -0.634536 0.333978 0.273202 -0.309349 0.345514 -0.239081 -0.486062 0.251643 -0.544376 0.333158 0.319045 0.294562 0.282012 0.258775 0.221785 0.268406 0.00000 -24.32260 -24.32241 -18.83860 -18.83764 -18.83199 -18.83112 -18.82972 -14.25049 -14.24502 -14.09572 -14.05931 -10.18238 -10.17962 -10.05071 -10.05000 -10.04798 -10.02390 -10.02316 -10.02262 -9.99883 -9.99242 -9.98786 -9.98714 -9.98602 -9.97159 -9.23274 -7.05876 -7.04461 -7.04426 -1.21256 -1.21121 -1.14687 -1.14362 -1.13749 -1.13688 -1.13231 -1.13000 -1.01467 -0.99269 -0.98694 -0.96649 -0.91683 -0.86458 -0.84520 -0.80632 -0.80360 -0.78952 -0.74704 -0.71247 -0.70331 -0.69621 -0.67351 -0.65146 -0.63585 -0.61964 -0.60497 -0.58794 -0.56380 -0.55562 -0.54710 -0.54435 -0.53985 -0.53930 -0.53745 -0.52657 -0.52166 -0.51021 -0.50861 -0.50411 -0.49210 -0.49017 -0.47937 -0.46447 -0.45898 -0.45213 -0.45110 -0.44369 -0.43887 -0.42708 -0.41790 -0.41306 -0.41115 -0.41088 -0.40926 -0.40616 -0.40229 -0.38619 -0.38255 -0.38199 -0.38023 -0.37388 -0.37191 -0.36484 -0.36469 -0.36247 -0.35262 -0.34220 -0.32183 -0.31487 -0.30467 -0.30013 -0.29858 -0.29675 -0.28668 -0.28592 -0.27920 -0.27462 -0.26661 -0.26277 -0.24900 -0.17608 -0.16533 -0.12393 -0.11229 -0.09604 -0.09295 -0.06338 -0.01949 -0.00002 0.00283 0.00701 0.01163 0.01798 0.02168 0.02724 0.04240 0.06591 0.07099 0.07768 0.08098 0.08895 0.10258 0.11138 0.11709 0.12245 0.12487 0.13597 0.14019 0.14557 0.15337 0.15438 0.16155 0.17312 0.17627 0.18099 0.19313 0.19849 0.20028 0.21560 0.21762 0.22303 0.22576 0.23265 0.24259 0.24387 0.24704 0.25494 0.26103 0.26460 0.27274 0.28106 0.28421 0.28863 0.29277 0.29517 0.30556 0.30775 0.31486 0.31865 0.33422 0.33520 0.34279 0.34417 0.34466 0.34958 0.35566 0.36819 0.37062 0.37752 0.39003 0.39154 0.39878 0.40575 0.41880 0.43435 0.44385 0.45639 0.46185 0.47057 0.48513 0.49420 0.50230 0.50424 0.51208 0.51792 0.52081 0.53806 0.54522 0.56055 0.56698 0.56966 0.58622 0.58976 0.60075 0.61230 0.63011 0.64497 0.64784 0.66081 0.67167 0.67725 0.69083 0.70458 0.71350 0.72254 0.72887 0.73146 0.73745 0.75202 0.75436 0.76401 0.76673 0.77899 0.78801 0.79154 0.81545 0.82401 0.83581 0.84939 0.85877 0.86778 0.87443 0.87834 0.88538 0.89346 0.90104 0.92301 0.92953 0.93203 0.93848 0.95160 0.95425 0.97540 0.98175 0.99297 1.00302 1.01170 1.03125 1.03755 1.04690 1.06491 1.06812 1.07618 1.08350 1.09580 1.10425 1.11530 1.12493 1.12964 1.14697 1.17903 1.18778 1.20094 1.21985 1.22881 1.25860 1.31508 1.33961 1.35277 1.37607 1.41744 1.51652 1.55388 1.63475 1.66271 1.72584 1.75088 1.75784 1.77421 1.83974 1.86859 2.16739 2.19376 5.83420 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-1.15028 -0.39562 -0.27254 0.01767 0.68917 -0.18077 -0.36915 -0.18505 -0.30648 -0.67749 0.11538 0.73810 0.15322 0.26310 0.14912 -0.20804 -0.21791 0.19402 0.33782 -0.39749 -0.00469 -0.46745 1.04019 -1.03306 0.41933 0.06579 -0.10934 0.46633 -0.59285 0.30448 -0.17843 -0.03716 -0.02778 0.20012 0.11800 0.10010 0.16231 -0.08418 0.19658 -0.26786 -0.17010 0.00998 0.31266 0.12825 0.00021 0.13103 -0.02330 -0.03552 -0.00116 0.00080 -0.00284 -0.00902 -0.02517 0.00848 0.00061 0.01862 0.00540 -0.13727 0.04682 -0.03066 0.00551 -0.00873 -0.00205 -0.00734 -0.00500 -0.00454 0.01691 -0.00350 0.00689 -0.00405 0.00696 0.01192 0.03222 0.02421 0.03476 -0.00009 0.01000 0.00035 0.02216 0.00080 -0.00108 -0.00180 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 F 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 F 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74386 1.22398 0.97525 1.00921 1.09628 0.93216 1.80336 1.79375 1.78984 0.22681 0.22801 0.22834 0.93565 0.80871 0.75875 0.94390 0.78499 0.70936 1.13103 0.86123 1.03156 0.90996 1.32628 1.17555 1.40864 0.44362 0.36815 0.50062 1.13104 0.86121 1.03315 0.91317 1.33329 1.27931 1.29263 0.44523 0.41937 0.43058 1.13103 0.86124 1.03013 0.91730 1.41429 1.36484 1.12818 0.49710 0.47606 0.34515 1.13103 0.86123 1.03141 0.91103 1.17922 1.37484 1.35611 0.36362 0.47949 0.47137 1.13104 0.86123 1.03180 0.91363 1.41014 1.40586 1.08940 0.50132 0.49426 0.31914 1.13105 0.86122 1.03248 0.91317 1.41484 1.08664 1.40257 0.50208 0.31460 0.49408 1.13226 0.85948 0.93668 0.90669 1.31844 1.05420 1.07168 0.42589 0.24485 0.30881 1.13278 0.85877 0.99350 0.93796 1.05171 1.31039 0.91810 0.32725 0.42931 0.21897 1.13276 0.85880 0.99176 0.93904 1.14522 1.05417 1.08770 0.37716 0.28156 0.29986 1.13277 0.85879 0.99448 0.93105 1.08654 1.09474 1.10229 0.29978 0.29861 0.37045 1.13273 0.85886 0.98490 0.94513 0.92364 1.33827 1.03334 0.21633 0.44727 0.35446 1.15907 0.83108 0.81883 0.76616 0.94293 1.07949 1.11386 0.07621 0.28575 0.35154 1.15965 0.83051 0.89192 0.65165 0.97696 0.98207 0.94966 0.25634 0.18129 0.08444 1.15964 0.83049 0.89045 0.65329 0.94944 0.99160 0.97099 0.10459 0.15928 0.26785 1.15968 0.83033 0.88257 0.74684 1.12194 0.90162 0.92560 0.20218 0.14797 0.11927 1.17435 0.81394 0.76454 0.32332 0.85397 0.92212 0.79911 -0.07367 -0.03080 0.14204 1.17427 0.81384 0.75521 0.38220 0.87724 0.82093 0.89767 -0.02628 -0.12296 0.18832 1.17421 0.81395 0.74795 0.43829 0.86532 0.92488 0.86145 -0.09046 -0.18786 0.19737 1.17445 0.81374 0.77241 0.36357 0.91150 0.81330 0.79824 0.07572 0.01019 0.16146 1.17425 0.81387 0.75061 0.42248 0.93481 0.78447 0.88729 -0.14694 -0.06504 0.20833 1.17435 0.81388 0.75365 0.63797 0.92654 0.95491 0.74073 0.20054 0.20827 0.18317 1.17434 0.81409 0.77345 0.23890 0.87303 0.83949 0.85454 0.00396 0.10465 0.03052 1.17486 0.81374 0.81064 0.35701 0.88326 0.69310 0.71088 0.10437 0.09228 0.07811 1.17441 0.81391 0.73673 0.73371 0.94181 0.82259 0.79736 0.06059 0.13635 0.07192 1.17425 0.81407 0.75486 0.40324 0.89041 0.86654 0.88684 -0.11439 0.03180 -0.03796 1.17438 0.81398 0.75646 0.54632 0.95378 0.81038 0.84913 0.10333 0.10475 0.10509 1.17439 0.81402 0.76808 0.53110 0.87258 0.83236 0.88334 0.15530 0.19993 0.18326 1.17487 0.81373 0.81382 0.36520 0.82990 0.73717 0.72152 0.10586 0.08584 0.08923 1.17441 0.81423 0.75409 0.70294 0.99828 0.92375 0.69179 0.18212 0.17590 0.08180 0.49891 0.17457 0.45675 0.17425 0.50426 0.19576 0.51060 0.20224 0.51100 0.24352 0.50891 0.23331 0.51169 0.23613 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 Cl F F F F F F O O O O O N N N N C C C C C C C C C C C C C C H H H H H H H 0.007813 -0.156629 -0.138977 -0.165330 -0.159331 -0.157818 -0.152739 -0.258998 -0.178742 -0.168023 -0.169493 -0.234942 -0.424917 0.035503 0.022383 -0.037985 0.311078 0.239561 0.254917 0.105423 0.235865 -0.594022 0.293028 0.281751 -0.289370 0.330321 -0.217597 -0.414356 0.262856 -0.499330 0.326528 0.368997 0.299973 0.287164 0.245482 0.257779 0.252176 0.00000 2.19724773e-01 -9.72293732e-02 -6.35672516e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5585 -0.2471 -1.6157 1.7273 -195.8303 -193.5462 -175.1679 -11.7946 7.9770 -3.5560 -7.6489 -5.3647 13.0136 -11.7946 7.9770 -3.5560 -7.4854 96.0330 -83.5944 -24.8431 -30.0552 22.2134 -29.6627 20.7257 -68.3241 17.6996 -13909.7792 -3809.2458 -1621.3918 -771.8495 25.6277 -730.6494 736.6794 -163.3827 641.1354 -2770.8413 -2401.9890 -835.8524 199.8293 8.8157 -212.6857 0 -2189.7852588 5.254E-9 4.036E-5 -5.6867462,-3.9885566,9.6753029,-8.7689865,5.9306808,-2.6438155 C01 [X(C14H7Cl1F6N4O5)] 0.2197248 -0.0972294 -0.6356725 @ 0.000003722 0.000020810 -0.000027518 -0.000021556 -0.000019816 -0.000011776 -0.000000054 0.000008281 0.000008368 0.000003191 0.000031702 -0.000001752 -0.000005411 -0.000005834 -0.000009428 -0.000010629 0.000010244 0.000025896 0.000008512 -0.000007858 0.000011381 0.000025754 -0.000058675 0.000014721 -0.000030070 -0.000006962 -0.000054867 0.000002358 0.000107506 -0.000126768 0.000003892 0.000016383 -0.000019611 0.000055150 -0.000004628 0.000001085 0.000021475 0.000004714 -0.000079709 -0.000015317 -0.000181841 0.000183761 -0.000076882 -0.000006491 0.000024279 -0.000012918 0.000018553 -0.000023439 0.000010976 -0.000026213 0.000062843 0.000055706 0.000131335 -0.000032091 0.000002645 0.000043740 -0.000043930 -0.000073649 -0.000002346 0.000007005 -0.000000121 -0.000018130 -0.000015499 0.000021916 -0.000006524 0.000031344 0.000004803 -0.000007329 0.000048131 0.000031356 -0.000015693 0.000004211 -0.000023273 -0.000052407 0.000032534 -0.000007110 -0.000034298 0.000014966 0.000017789 0.000046009 -0.000013579 -0.000010782 -0.000012150 -0.000014971 0.000025429 0.000013198 -0.000030309 -0.000020261 0.000034067 0.000009980 -0.000005804 0.000001844 -0.000001550 0.000003980 0.000006479 0.000028557 -0.000000612 -0.000009833 0.000000186 0.000001574 -0.000003720 -0.000002157 0.000005164 -0.000005080 -0.000000212 0.000000413 -0.000016534 -0.000000675 0.000008645 0.000007499 0.000000592 453.6170191999999 AuxInfo=1/0/N:30,27,22,28,26,19,25,21,17,18,20,23,29,24,1,5,6,7,2,3,4,16,13,15,14,11,12,9,10,8/E:(16,17,18)(19,20,21)(26,27)(28,29)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,22.2,26.1,27.1,28.1,29.1/rA:37ClFFFFFFOO1O1O1O1NNNN2C3C3C3C3C3C3C3CC3C3C3C3CCHHHHHHH/rB:;;;;;;;;;;;;s9s10;s11s12;;s13;s14s17;;s8s18s19;s15s17;s19s21;s13s16;s2s3s4s19;s1s23;;s25s26;s16s26;s5s6s7s26;s8;s22;s13;s27;s28;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2097 CBGUSER 000157551 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C14H7ClF6N4O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 453.6170191999999 0 1 AuxInfo=1/0/N:30,27,22,28,26,19,25,21,17,18,20,23,29,24,1,5,6,7,2,3,4,16,13,15,14,11,12,9,10,8/E:(16,17,18)(19,20,21)(26,27)(28,29)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,22.2,26.1,27.1,28.1,29.1/rA:37ClFFFFFFOO1O1O1O1NNNN2C3C3C3C3C3C3C3CC3C3C3C3CCHHHHHHH/rB:;;;;;;;;;;;;s9s10;s11s12;;s13;s14s17;;s8s18s19;s15s17;s19s21;s13s16;s2s3s4s19;s1s23;;s25s26;s16s26;s5s6s7s26;s8;s22;s13;s27;s28;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20413.inp" -scrdir="/scratch/" chk=000157551-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 000157551 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 19 19 19 19 19 19 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 1 1 1 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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| 0.000229 0.000057 0.144167 0.028467 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.139634e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3247.6813836749 322 760 322 115 115 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 0 453.6170191999999 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0.000000 7.252464 2.415078 2.440242 2.435073 10.073989 9.325026 9.358759 2.409823 4.624262 4.350482 4.104470 4.820983 4.269337 3.782336 3.739761 5.242895 2.884810 2.458057 0.000000 6.797062 3.747481 3.090422 3.029162 9.076357 8.308622 8.156014 1.379118 3.484644 2.929776 4.999258 5.116345 3.798603 2.482782 4.302574 4.277505 2.507885 1.424551 1.431527 0.000000 5.141872 4.128958 4.677468 4.729610 8.739044 8.353727 8.537299 4.207391 4.185587 4.810472 2.374801 2.396120 2.441190 3.793756 1.470678 4.256635 1.442967 2.442232 2.438178 2.835052 0.000000 6.534397 2.723527 3.470316 3.541935 9.918365 9.342270 9.516442 3.683826 4.885275 5.100146 2.713379 3.624722 3.739289 4.272777 2.436390 5.229143 2.491391 2.816503 1.395496 2.449008 1.407834 0.000000 2.816554 7.528991 7.460940 7.261841 5.032551 4.981676 4.981339 5.481945 2.901440 3.866273 5.465530 3.769868 1.398222 3.046507 4.225541 1.361894 2.512599 3.137943 5.278082 4.527830 3.743448 4.957410 0.000000 8.745970 1.413739 1.410409 1.422149 11.480438 10.606451 10.647166 2.840666 5.902506 5.362332 5.003217 6.127517 5.775366 5.012428 4.941831 6.635858 4.391165 3.842443 1.506452 2.546546 3.813299 2.510601 6.764978 0.000000 1.811896 8.824533 8.782608 8.671461 4.180964 4.717206 4.653184 6.847452 3.787179 5.034455 6.250648 4.230313 2.446942 4.253231 5.026803 2.423878 3.771217 4.502779 6.621414 5.911146 4.862764 6.176735 1.425413 8.121300 0.000000 4.096101 9.960368 9.736132 9.269466 2.422315 2.422515 2.428457 7.268439 4.532052 4.879055 8.104383 6.358627 4.182516 4.703079 6.916499 2.424986 5.167478 5.364733 7.657547 6.661509 6.444210 7.558347 2.785479 9.058519 2.419743 0.000000 2.785472 9.965609 9.841729 9.589012 2.781994 3.575314 3.490915 7.641631 4.524628 5.463351 7.558027 5.578435 3.720512 4.958696 6.355256 2.819459 4.951736 5.462852 7.705416 6.855518 6.126027 7.387228 2.444604 9.179411 1.399988 1.414282 0.000000 4.575279 8.802103 8.539548 7.952883 3.733398 2.970530 3.076126 5.992557 3.802136 3.674676 7.461019 6.002162 3.617771 3.636764 6.302960 1.352544 4.292253 4.258051 6.501974 5.451326 5.600544 6.559091 2.347801 7.841062 2.763723 1.415377 2.434211 0.000000 5.324263 11.311539 11.025754 10.460717 1.412084 1.419579 1.419358 8.416161 5.765139 5.871039 9.562455 7.821540 5.681263 5.922445 8.393698 3.782468 6.628942 6.711750 9.008860 7.946426 7.913846 8.988255 4.284445 10.362645 3.808746 1.500067 2.540956 2.524967 0.000000 8.642269 5.006254 3.934620 3.123620 9.638940 8.443531 8.248857 1.497199 4.731648 2.914686 7.286009 7.444548 5.750313 3.522087 6.656255 5.219850 4.684537 3.362479 3.447861 2.494639 5.209178 4.713311 6.010560 3.657276 7.384373 7.349103 7.973901 5.976621 8.320819 0.000000 7.187721 2.349073 3.695771 3.808209 10.822882 10.258705 10.530016 4.573249 5.927410 6.182659 2.314783 3.879878 4.591500 5.361265 2.585239 6.214571 3.464092 3.908709 2.170408 3.447986 2.151289 1.092685 5.864922 2.730772 7.007230 8.499072 8.257026 7.541611 9.938203 5.564398 0.000000 2.615663 6.658341 6.943010 7.033947 6.771746 6.909171 7.016656 5.778167 3.740449 5.089711 3.694455 1.736139 1.043310 3.954394 2.442555 3.278112 2.032032 3.361823 4.746030 4.533829 2.533159 3.934826 2.096521 6.221720 2.640774 4.750628 4.018707 4.413574 6.237002 6.655705 4.599114 0.000000 2.923137 10.952828 10.847904 10.654117 2.435468 3.874211 3.732148 8.694222 5.412063 6.485281 8.284528 6.193959 4.612551 5.967861 7.106116 3.912370 5.910099 6.492353 8.717093 7.898577 7.021397 8.328983 3.441089 10.203307 2.170156 2.186465 1.092915 3.434729 2.776223 9.052499 9.158346 4.743065 0.000000 5.668476 8.984362 8.641832 7.873543 4.135606 2.824638 3.018656 5.936660 4.299316 3.571325 8.119261 6.861934 4.459355 3.902095 7.016277 2.082325 4.894164 4.595350 6.728149 5.600015 6.179320 6.970506 3.315732 7.949292 3.857423 2.194620 3.439564 1.094435 2.759924 5.654877 7.969794 5.330648 4.361936 0.000000 9.223923 4.506661 3.765591 2.386581 10.323969 9.003270 9.034081 2.123154 5.630240 3.897494 7.202042 7.661056 6.235613 4.390067 6.743716 5.827289 5.086447 3.928088 3.399405 2.864427 5.359083 4.663064 6.597013 3.290266 8.004512 8.019037 8.636651 6.621713 9.002334 1.102012 5.362792 7.073499 9.727262 6.283084 0.000000 8.088507 5.706079 4.855088 3.921756 8.654319 7.378232 7.247260 2.140875 4.359314 2.296429 7.348458 7.250519 5.316000 3.106830 6.601543 4.398420 4.444793 3.168343 3.885893 2.749688 5.192900 4.968181 5.351306 4.408078 6.686805 6.410054 7.144091 5.019384 7.311590 1.099751 5.903710 6.286133 8.222302 4.611956 1.830008 0.000000 9.384505 5.694744 4.275225 3.771776 10.165701 8.994130 8.593851 2.061542 5.146799 3.282093 8.248833 8.366946 6.590596 4.055388 7.604391 5.967604 5.563528 4.169789 4.295922 3.332109 6.140034 5.617597 6.786245 4.322121 8.110861 7.954640 8.631762 6.613598 8.833592 1.098341 6.450325 7.514863 9.688589 6.220686 1.811523 1.805232 0.000000 C14H7ClF6N4O5 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 0 453.6170191999999 AuxInfo=1/0/N:30,27,22,28,26,19,25,21,17,18,20,23,29,24,1,5,6,7,2,3,4,16,13,15,14,11,12,9,10,8/E:(16,17,18)(19,20,21)(26,27)(28,29)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,22.2,26.1,27.1,28.1,29.1/rA:37ClFFFFFFOO1O1O1O1NNNN2C3C3C3C3C3C3C3CC3C3C3C3CCHHHHHHH/rB:;;;;;;;;;;;;s9s10;s11s12;;s13;s14s17;;s8s18s19;s15s17;s19s21;s13s16;s2s3s4s19;s1s23;;s25s26;s16s26;s5s6s7s26;s8;s22;s13;s27;s28;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2364866 0.0778704 0.0636454 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= 19701 NPrTT= 103935 LenC2= 15172 LenP2D= 47012. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 1.88D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 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= 297 297 297 299 299 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -2189.07233389176 -2189.28393048093 -0.211596589171 -2189.35569070048 -0.071760219555 -2184.69529306198 4.660397638507 -2189.01380061381 -4.318507551829 -2189.64236202606 -0.628561412259 -2189.44900619803 0.193355828031 -2189.70404047336 -0.255034275322 -2189.77895257506 -0.074912101705 -2189.78363368967 -0.004681114609 -2189.78494839490 -0.001314705225 -2189.78500871523 -0.000060320333 -2189.78501918410 -0.000010468874 -2189.78519259871 -0.000173414605 -2189.78519038601 0.000002212695 -2189.78519283002 -0.000002444009 -2189.78519306452 -0.000000234499 -2189.78519350132 -0.000000436801 -2189.78519352587 -0.000000024551 -2189.78519353256 -0.000000006690 -2189.78519353349 -0.000000000922 -2189.78519353361 -0.000000000129 -2189.78519353351 0.000000000102 -2189.78519353 23 2.181326665005e+03 -1.165688022979e+04 4.038086987581e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1369365682. IVT= 334704 IEndB= 334704 NGot= 2818572288 MDV= 1466055579 LenX= 1466055579 LenY= 1465951454 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= 52003 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 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= 2818571592 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1369042503. 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= 52003 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 2.38D-14 1.00D-09 XBig12= 1.20D+03 1.86D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 2.38D-14 1.00D-09 XBig12= 8.53D+02 9.19D+00. 111 vectors produced by pass 2 Test12= 2.38D-14 1.00D-09 XBig12= 2.41D+00 2.02D-01. 111 vectors produced by pass 3 Test12= 2.38D-14 1.00D-09 XBig12= 4.92D-03 6.05D-03. 111 vectors produced by pass 4 Test12= 2.38D-14 1.00D-09 XBig12= 2.42D-06 8.34D-05. 44 vectors produced by pass 5 Test12= 2.38D-14 1.00D-09 XBig12= 3.50D-10 1.21D-06. 3 vectors produced by pass 6 Test12= 2.38D-14 1.00D-09 XBig12= 7.31D-14 3.59D-08. 1 vectors produced by pass 7 Test12= 2.38D-14 1.00D-09 XBig12= 3.19D-16 1.46D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 603 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 251.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 354.039 5.274 275.308 -17.962 1.444 124.323 702.294 11.630 662.360 -83.762 25.371 261.273 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4460.100S 2017-08-31T02:23:14.000+02:00 -100.75400 -24.33060 -24.32972 -24.32575 -24.32420 -24.32260 -24.32240 -18.83859 -18.83764 -18.83200 -18.83111 -18.82972 -14.25049 -14.24502 -14.09572 -14.05931 -10.18238 -10.17961 -10.05070 -10.04999 -10.04798 -10.02389 -10.02316 -10.02262 -9.99883 -9.99241 -9.98784 -9.98713 -9.98601 -9.97160 -9.23274 -7.05876 -7.04462 -7.04427 -1.21255 -1.21121 -1.14686 -1.14363 -1.13748 -1.13688 -1.13231 -1.13000 -1.01467 -0.99269 -0.98694 -0.96649 -0.91683 -0.86458 -0.84520 -0.80631 -0.80360 -0.78952 -0.74703 -0.71247 -0.70331 -0.69620 -0.67351 -0.65146 -0.63585 -0.61964 -0.60496 -0.58794 -0.56380 -0.55562 -0.54709 -0.54434 -0.53985 -0.53930 -0.53744 -0.52657 -0.52166 -0.51021 -0.50861 -0.50410 -0.49209 -0.49017 -0.47937 -0.46446 -0.45898 -0.45213 -0.45110 -0.44369 -0.43886 -0.42708 -0.41790 -0.41305 -0.41115 -0.41088 -0.40925 -0.40616 -0.40228 -0.38619 -0.38255 -0.38198 -0.38023 -0.37388 -0.37191 -0.36483 -0.36468 -0.36247 -0.35262 -0.34219 -0.32184 -0.31487 -0.30466 -0.30012 -0.29858 -0.29676 -0.28667 -0.28592 -0.27919 -0.27462 -0.26661 -0.26277 -0.24899 -0.17607 -0.16533 -0.12393 -0.11228 -0.09603 -0.09295 -0.06337 -0.01948 -0.00001 0.00283 0.00702 0.01164 0.01799 0.02169 0.02724 0.04240 0.06592 0.07101 0.07768 0.08098 0.08896 0.10259 0.11138 0.11709 0.12247 0.12485 0.13598 0.14019 0.14557 0.15337 0.15432 0.16153 0.17312 0.17627 0.18101 0.19314 0.19849 0.20032 0.21560 0.21762 0.22305 0.22579 0.23269 0.24260 0.24387 0.24705 0.25496 0.26104 0.26462 0.27273 0.28105 0.28425 0.28862 0.29281 0.29518 0.30556 0.30772 0.31489 0.31867 0.33428 0.33521 0.34280 0.34418 0.34465 0.34963 0.35569 0.36821 0.37063 0.37753 0.39003 0.39155 0.39875 0.40574 0.41875 0.43438 0.44387 0.45641 0.46186 0.47051 0.48515 0.49421 0.50233 0.50427 0.51204 0.51791 0.52084 0.53807 0.54520 0.56056 0.56697 0.56966 0.58621 0.58975 0.60074 0.61229 0.63012 0.64494 0.64785 0.66082 0.67167 0.67726 0.69084 0.70461 0.71351 0.72253 0.72887 0.73146 0.73746 0.75201 0.75436 0.76402 0.76674 0.77899 0.78804 0.79153 0.81546 0.82403 0.83578 0.84942 0.85879 0.86778 0.87443 0.87835 0.88540 0.89346 0.90105 0.92302 0.92957 0.93208 0.93847 0.95164 0.95427 0.97541 0.98175 0.99296 1.00303 1.01173 1.03125 1.03758 1.04691 1.06489 1.06811 1.07621 1.08346 1.09582 1.10424 1.11531 1.12496 1.12964 1.14698 1.17906 1.18782 1.20097 1.21985 1.22880 1.25859 1.31508 1.33961 1.35274 1.37604 1.41744 1.51651 1.55387 1.63476 1.66272 1.72587 1.75084 1.75786 1.77424 1.83970 1.86864 2.16737 2.19380 5.83419 5.86479 5.88506 8.82608 22.15855 22.23980 22.35890 22.37098 22.46900 22.49886 22.52148 22.53941 22.54760 22.59384 22.62033 22.64425 22.68938 22.72562 31.29343 31.31710 31.47229 31.51927 41.41933 41.45524 41.49905 41.52226 41.53740 52.87722 52.88494 52.91474 52.92288 53.03973 53.04677 217.73536 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 Cl F F F F F F O O O O O N N N N C C C C C C C C C C C C C C H H H H H H H 0.007850 -0.156650 -0.139007 -0.165370 -0.159343 -0.157815 -0.152732 -0.259117 -0.178763 -0.167968 -0.169480 -0.234964 -0.424990 0.035612 0.022378 -0.037962 0.311248 0.239543 0.254232 0.106205 0.235661 -0.593967 0.292861 0.281848 -0.289284 0.330337 -0.217470 -0.414477 0.262843 -0.499532 0.326562 0.369019 0.299934 0.287192 0.245500 0.257852 0.252215 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 30 Cl F F F F F F O O O O O N N N N C C C C C C C C C C C C C C 0.007850 -0.156650 -0.139007 -0.165370 -0.159343 -0.157815 -0.152732 -0.259117 -0.178763 -0.167968 -0.169480 -0.234964 -0.055971 0.035612 0.022378 -0.037962 0.311248 0.239543 0.254232 0.106205 0.235661 -0.267406 0.292861 0.281848 -0.289284 0.330337 0.082464 -0.127284 0.262843 0.256035 0.00000 -1.98203964e-01 -2.05109716e-01 -6.16993761e-01 3.54039199e+02 5.27366229e+00 2.75308381e+02 -1.79622693e+01 1.44360927e+00 1.24323404e+02 -9.1466 -6.0401 -0.0009 0.0013 0.0017 1.0783 2.4056 20.4871 23.7194 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 -8.6088 20.4660 23.6980 32.3849 43.8873 52.2186 56.7412 76.3873 82.2903 99.3059 108.0590 118.8621 128.6639 136.4612 147.5958 155.2900 161.1107 187.2990 202.9108 224.0506 236.3764 250.9252 261.5001 281.7299 289.1620 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