Gaussian 09 GINC-KIMIK2119 CBGUSER 000157980 EM64L-G09RevD.01 30-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 460.67731599999973 0 1 AuxInfo=1/0/N:32,30,31,17,18,19,20,21,29,26,13,14,15,27,28,22,25,16,24,23,1,5,6,2,3,4,12,10,11,9,8,7/E:(2,3)(4,5)(6,7)(14,15)(22,23)(24,25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,27.2,30.1,31.1/rA:43ClFFFFFOO1O1NNN2C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;;;;;;s10;s7;;s7s12s15;s13;s13;s14s17;s14s18;s15;;s2s3s4s15;s8s10s11;s9s11s22;s1s21;s5s22;s6s22;s12s26;s27;s28;s30s31;s17;s18;s19;s20;s10;s21;s11;s29;s30;s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31348.inp" -scrdir="/scratch/" chk=000157980.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 000157980 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 35 19 19 19 19 19 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 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 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 3 1 1 1 1 1 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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 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 R41 R42 R43 R44 R45 1 2 3 4 5 6 7 7 8 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 15 17 17 18 18 19 20 21 21 22 22 22 26 27 28 29 30 30 31 31 32 26 23 23 23 27 28 14 16 24 25 13 24 37 24 25 39 16 29 17 18 19 20 16 21 23 19 33 20 34 35 36 26 38 25 27 28 29 30 31 40 32 41 32 42 43 1.7151 1.3669 1.3669 1.3657 1.3407 1.3407 1.3609 1.3849 1.2283 1.243 1.4145 1.3989 1.0169 1.4101 1.4078 1.0159 1.3457 1.352 1.3854 1.3852 1.3948 1.3948 1.3786 1.3904 1.4892 1.395 1.0797 1.3949 1.0865 1.0869 1.0867 1.3905 1.0872 1.4549 1.3948 1.3948 1.3855 1.3948 1.3949 1.0858 1.3948 1.0861 1.3949 1.086 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A65 A66 A67 A68 A69 A70 A71 14 13 13 24 24 24 25 16 10 10 17 7 7 19 16 16 21 7 7 12 13 13 19 13 13 20 14 14 17 14 14 18 15 15 26 25 25 27 2 2 2 3 3 4 8 8 10 9 9 11 1 1 21 5 5 22 6 6 22 12 12 26 27 27 32 28 28 32 30 30 31 7 10 10 10 11 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119.9894 120.0144 119.998 120.0047 119.9973 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 16 16 14 14 24 24 37 37 13 13 37 37 25 25 39 39 24 24 39 39 29 29 16 16 10 10 18 18 10 10 17 17 7 7 20 20 7 7 19 19 21 21 23 23 16 16 23 23 16 16 16 21 21 21 13 13 33 33 13 13 34 34 15 15 38 38 27 27 28 28 25 25 28 28 25 25 27 27 1 1 21 21 5 5 22 22 6 6 22 22 27 27 41 41 28 28 42 42 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 26 26 26 26 27 27 27 27 28 28 28 28 30 30 30 30 31 31 31 31 14 14 16 16 13 13 13 13 24 24 24 24 24 24 24 24 25 25 25 25 16 16 29 29 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 16 16 16 16 21 21 21 21 23 23 23 23 23 23 19 19 19 19 20 20 20 20 26 26 26 26 25 25 25 25 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 32 32 32 32 19 20 12 15 17 18 17 18 8 11 8 11 8 10 8 10 9 22 9 22 7 15 26 40 19 33 19 33 20 34 20 34 17 35 17 35 18 36 18 36 7 12 7 12 26 38 26 38 2 3 4 2 3 4 14 35 14 35 14 36 14 36 1 29 1 29 9 11 9 11 5 30 5 30 6 31 6 31 12 40 12 40 32 41 32 41 32 42 32 42 31 43 31 43 30 43 30 43 90.0463 -89.9875 -0.015 -179.9173 0.0259 179.9983 -179.976 -0.0036 -0.1394 -179.9996 179.8625 0.0024 0.0028 179.8686 178.3531 -1.7811 -0.0055 178.5452 -178.323 0.2277 -179.9143 -0.0185 0.0058 -179.9661 179.9712 -0.0487 -0.0006 179.9795 -179.9717 0.0358 0.0001 -179.9924 179.9682 0.0518 0.0019 -179.9144 -179.9687 -0.0485 -0.0025 179.9177 179.9113 0.0188 -0.0662 -179.9587 -0.006 179.9781 179.972 -0.0439 179.9784 -59.9239 60.0218 0.0016 120.0992 -119.9551 -0.0004 179.9165 -179.9823 -0.0654 0.0015 -179.9194 179.9942 0.0733 179.9274 -0.005 -0.0568 -179.9893 28.589 -149.9992 -151.4051 30.0066 -0.0174 -179.9931 179.9768 0.0011 -0.0304 -179.9937 179.9754 0.0121 -179.9271 0.043 0.0054 179.9754 -179.9895 0.0196 -0.0136 179.9955 -179.9766 0.0166 -0.0129 179.9803 0.0128 -179.9874 -179.9963 0.0035 0.0004 -179.9993 -179.9927 0.0075 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 224 258 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 43 43 43 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= 23871 NPrTT= 124955 LenC2= 15615 LenP2D= 48059. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 350 RedAO= T EigKep= 4.60D-04 NBF= 350 NBsUse= 350 1.00D-06 EigRej= -1.00D+00 NBFU= 350 Using GEDIIS/GDIIS optimizer. local minimum Step number 48 out of a maximum of 224 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00172 0.00291 0.00345 0.00558 0.00879 0.01065 0.01300 0.01547 0.01613 0.01657 0.01785 0.01879 0.02056 0.02069 0.02097 0.02151 0.02155 0.02157 0.02158 0.02160 0.02163 0.02189 0.02192 0.02212 0.02222 0.02228 0.02239 0.02259 0.02276 0.02297 0.02317 0.02328 0.02435 0.02463 0.02757 0.03691 0.04315 0.04824 0.10541 0.10747 0.14011 0.15201 0.15413 0.15864 0.15948 0.15987 0.15998 0.16010 0.16019 0.16032 0.16166 0.19876 0.20306 0.21336 0.21899 0.22585 0.22846 0.23238 0.23421 0.23546 0.23605 0.23855 0.24068 0.24276 0.24756 0.24958 0.24986 0.25008 0.25028 0.25098 0.25242 0.25376 0.26313 0.27710 0.29147 0.31010 0.32757 0.34859 0.35079 0.35182 0.35235 0.35244 0.35275 0.35296 0.35329 0.35372 0.36062 0.36439 0.37917 0.40245 0.40764 0.42173 0.42716 0.42772 0.43966 0.44207 0.44625 0.44841 0.45217 0.45251 0.45605 0.45842 0.46232 0.46407 0.46534 0.46729 0.46960 0.47532 0.47636 0.47949 0.48455 0.49106 0.50209 0.51478 0.53005 0.53384 0.54086 0.55531 0.57775 0.67392 0.68863 0.85887 0.89370 RFO step: Lambda=-4.57764758D-08. 1 2 0.00085184 0.00000039 0.00000013 0.00000002 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 R41 R42 R43 R44 R45 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 A65 A66 A67 A68 A69 A70 A71 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 3.42079 2.68388 2.67424 2.67399 2.63415 2.68948 2.69844 2.59660 2.36675 2.36655 2.69135 2.64742 1.93323 2.71785 2.66334 1.93445 2.55735 2.57502 2.68053 2.68754 2.66804 2.66959 2.70780 2.65686 2.84271 2.66791 2.06203 2.65219 2.07325 2.05834 2.06612 2.66523 2.06463 2.87453 2.68580 2.67523 2.65864 2.65622 2.64692 2.06812 2.66656 2.06533 2.66930 2.06493 2.06676 2.24172 2.22362 2.01428 2.04319 2.18243 2.05936 2.04139 2.07613 2.15407 2.04587 2.08324 2.21341 1.95828 2.11149 2.06188 2.11878 2.10253 2.13601 2.00714 2.14003 2.10115 2.08693 2.09507 2.10302 2.09847 2.08169 2.08219 2.09771 2.10327 2.08525 2.07980 2.11814 2.07126 2.09897 2.11296 2.10413 2.18306 1.99388 1.85107 1.85069 1.94497 1.85819 1.97464 1.97501 2.19126 2.16510 1.92633 2.16423 2.12558 1.99335 2.09541 2.09598 2.09179 2.08111 2.04619 2.15561 2.06468 2.03731 2.18120 2.12529 2.03873 2.11917 2.07713 2.07949 2.12656 2.05811 2.09249 2.13259 2.10018 2.09225 2.09074 0.02755 -3.11591 0.00210 -3.14106 0.03151 -3.10950 -3.03796 0.10421 -0.11988 2.98867 2.94856 -0.22608 -0.49918 2.67486 2.64690 -0.46224 -0.16477 2.98466 2.97237 -0.16139 3.13783 -0.00207 0.00063 -3.14090 -3.13325 0.01813 0.00775 -3.12405 3.13770 -0.00122 -0.00333 3.14093 3.14026 -0.00920 0.00069 3.13442 -3.13617 0.00349 0.00367 -3.13985 -3.13799 0.00203 0.00262 -3.14054 -0.00052 3.14082 -3.14114 0.00020 3.13681 -1.06236 1.05304 -0.00579 2.07823 -2.08956 -0.00643 -3.14014 3.12532 -0.00838 -0.00232 3.14125 3.13663 -0.00299 3.14113 -0.00082 -0.00021 3.14102 0.58224 -2.56700 -2.48539 0.64856 0.11014 -3.05761 -3.09783 0.01761 -0.09366 3.04706 3.11778 -0.02468 -3.14113 0.00039 0.00082 -3.14085 3.11558 -0.02124 -0.00034 -3.13716 -3.12874 0.01351 0.01371 -3.12723 -0.01209 3.13500 3.12459 -0.01150 0.00585 -3.14124 -3.13641 -0.00032 0.00001 0.00001 0.00000 0.00003 -0.00001 0.00000 0.00000 -0.00002 0.00002 -0.00002 -0.00001 0.00006 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00002 0.00002 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00001 0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00004 0.00005 -0.00003 -0.00001 0.00002 0.00000 -0.00002 0.00001 0.00003 -0.00003 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00018 -0.00005 -0.00004 -0.00017 -0.00017 -0.00096 -0.00106 -0.00095 -0.00105 0.00004 0.00003 0.00004 0.00003 0.00003 -0.00002 0.00003 -0.00001 0.00020 0.00016 0.00020 0.00015 -0.00004 0.00002 -0.00003 0.00002 -0.00005 -0.00002 0.00000 0.00002 0.00001 0.00004 -0.00005 -0.00002 0.00001 -0.00002 -0.00002 -0.00005 0.00007 0.00002 0.00000 0.00007 -0.00002 0.00004 -0.00003 -0.00009 0.00004 -0.00004 -0.00003 0.00017 -0.00001 -0.00007 0.00005 0.00000 -0.00002 -0.00001 0.00005 0.00000 -0.00002 0.00003 0.00006 -0.00004 -0.00004 -0.00002 0.00000 -0.00001 0.00001 0.00004 0.00000 0.00000 0.00002 0.00006 0.00006 0.00005 0.00001 0.00003 -0.00001 0.00000 -0.00002 -0.00001 -0.00003 0.00001 0.00001 0.00003 0.00014 -0.00016 0.00001 0.00018 -0.00007 -0.00011 0.00002 0.00012 -0.00010 -0.00002 0.00002 -0.00001 0.00000 0.00002 -0.00005 0.00003 -0.00006 0.00009 -0.00003 0.00002 -0.00003 0.00001 -0.00001 -0.00002 0.00003 0.00000 0.00005 -0.00004 0.00002 -0.00005 0.00003 -0.00002 0.00003 -0.00001 -0.00003 0.00011 -0.00008 -0.00008 0.00002 0.00000 0.00000 0.00007 -0.00002 -0.00014 0.00013 0.00000 -0.00002 0.00006 -0.00004 -0.00004 0.00002 0.00002 0.00008 -0.00012 0.00004 0.00010 -0.00013 0.00003 -0.00002 -0.00003 0.00004 -0.00001 -0.00002 0.00003 0.00002 -0.00001 -0.00001 -0.00001 0.00004 -0.00003 -0.00017 -0.00024 -0.00045 -0.00004 -0.00037 -0.00028 -0.00028 -0.00019 0.00000 0.00005 -0.00009 -0.00004 0.00113 0.00108 0.00085 0.00080 0.00038 0.00047 0.00065 0.00075 0.00015 -0.00028 -0.00002 0.00004 0.00014 0.00014 0.00005 0.00005 -0.00012 -0.00029 -0.00003 -0.00021 -0.00010 -0.00009 -0.00003 -0.00002 0.00011 0.00014 0.00005 0.00008 0.00000 0.00041 -0.00014 0.00026 -0.00022 -0.00015 -0.00008 -0.00001 0.00010 0.00005 0.00009 -0.00004 -0.00010 -0.00006 -0.00002 -0.00003 -0.00002 -0.00003 -0.00002 -0.00004 0.00016 0.00013 -0.00006 -0.00006 -0.00013 -0.00013 -0.00100 -0.00109 -0.00095 -0.00104 0.00008 0.00010 0.00004 0.00006 -0.00003 -0.00008 0.00002 -0.00003 0.00019 0.00013 0.00020 0.00013 -0.00003 0.00003 -0.00005 0.00001 -0.00005 -0.00003 -0.00001 0.00001 0.00000 0.00004 -0.00005 -0.00002 0.00002 -0.00001 0.00000 -0.00003 3.42086 2.68390 2.67424 2.67406 2.63413 2.68952 2.69840 2.59651 2.36678 2.36651 2.69132 2.64759 1.93323 2.71778 2.66339 1.93445 2.55733 2.57501 2.68058 2.68754 2.66802 2.66961 2.70785 2.65682 2.84266 2.66789 2.06203 2.65218 2.07326 2.05838 2.06612 2.66523 2.06465 2.87459 2.68586 2.67528 2.65865 2.65625 2.64691 2.06812 2.66654 2.06533 2.66927 2.06494 2.06677 2.24175 2.22377 2.01412 2.04320 2.18261 2.05929 2.04128 2.07615 2.15419 2.04577 2.08323 2.21342 1.95827 2.11149 2.06190 2.11872 2.10256 2.13595 2.00724 2.14000 2.10117 2.08690 2.09508 2.10301 2.09845 2.08172 2.08218 2.09775 2.10322 2.08526 2.07975 2.11817 2.07123 2.09900 2.11296 2.10410 2.18317 1.99380 1.85099 1.85072 1.94497 1.85820 1.97472 1.97499 2.19112 2.16523 1.92633 2.16421 2.12564 1.99331 2.09537 2.09601 2.09181 2.08119 2.04607 2.15564 2.06478 2.03717 2.18123 2.12527 2.03870 2.11921 2.07712 2.07946 2.12659 2.05813 2.09248 2.13258 2.10018 2.09229 2.09070 0.02738 -3.11615 0.00166 -3.14110 0.03114 -3.10978 -3.03825 0.10401 -0.11988 2.98873 2.94846 -0.22612 -0.49805 2.67594 2.64775 -0.46144 -0.16439 2.98513 2.97303 -0.16064 3.13798 -0.00236 0.00060 -3.14086 -3.13311 0.01827 0.00780 -3.12400 3.13759 -0.00151 -0.00337 3.14072 3.14016 -0.00929 0.00066 3.13440 -3.13606 0.00363 0.00373 -3.13977 -3.13799 0.00244 0.00248 -3.14028 -0.00074 3.14068 -3.14122 0.00020 3.13692 -1.06231 1.05312 -0.00583 2.07813 -2.08962 -0.00645 -3.14017 3.12530 -0.00841 -0.00234 3.14121 3.13678 -0.00286 3.14107 -0.00088 -0.00035 3.14088 0.58124 -2.56809 -2.48634 0.64752 0.11022 -3.05752 -3.09779 0.01767 -0.09369 3.04699 3.11779 -0.02471 -3.14094 0.00052 0.00102 -3.14071 3.11555 -0.02121 -0.00039 -3.13715 -3.12879 0.01348 0.01370 -3.12722 -0.01209 3.13504 3.12453 -0.01152 0.00588 -3.14125 -3.13641 -0.00035 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000058 0.000011 0.003239 0.000852 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.457263e-08 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 R41 R42 R43 R44 R45 1 2 3 4 5 6 7 7 8 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 15 17 17 18 18 19 20 21 21 22 22 22 26 27 28 29 30 30 31 31 32 26 23 23 23 27 28 14 16 24 25 13 24 37 24 25 39 16 29 17 18 19 20 16 21 23 19 33 20 34 35 36 26 38 25 27 28 29 30 31 40 32 41 32 42 43 1.8102 1.4202 1.4151 1.415 1.3939 1.4232 1.428 1.3741 1.2524 1.2523 1.4242 1.401 1.023 1.4382 1.4094 1.0237 1.3533 1.3626 1.4185 1.4222 1.4119 1.4127 1.4329 1.406 1.5043 1.4118 1.0912 1.4035 1.0971 1.0892 1.0933 1.4104 1.0926 1.5211 1.4213 1.4157 1.4069 1.4056 1.4007 1.0944 1.4111 1.0929 1.4125 1.0927 1.0937 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A65 A66 A67 A68 A69 A70 A71 14 13 13 24 24 24 25 16 10 10 17 7 7 19 16 16 21 7 7 12 13 13 19 13 13 20 14 14 17 14 14 18 15 15 26 25 25 27 2 2 2 3 3 4 8 8 10 9 9 11 1 1 21 5 5 22 6 6 22 12 12 26 27 27 32 28 28 32 30 30 31 7 10 10 10 11 11 11 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 16 24 37 37 25 39 39 29 17 18 18 19 20 20 21 23 23 12 15 15 19 33 33 20 34 34 17 35 35 18 36 36 26 38 38 27 28 28 3 4 15 4 15 15 10 11 11 11 22 22 21 29 29 22 30 30 22 31 31 26 40 40 32 41 41 32 42 42 31 43 43 128.441 127.4042 115.4095 117.0662 125.044 117.9924 116.9631 118.9535 123.4191 117.2198 119.3611 126.8189 112.2014 120.9796 118.1368 121.3969 120.4663 122.3846 115.0009 122.6144 120.3872 119.572 120.0384 120.4944 120.2335 119.272 119.3004 120.1898 120.5082 119.4757 119.1639 121.3603 118.6742 120.2619 121.0638 120.5578 125.08 114.2411 106.0587 106.0368 111.4385 106.4667 113.1387 113.1598 125.5498 124.051 110.3703 124.0012 121.7868 114.2105 120.0581 120.091 119.8508 119.2387 117.2381 123.5071 118.2974 116.729 124.9736 121.7701 116.8105 121.4194 119.0108 119.1458 121.8429 117.9208 119.8907 122.1886 120.3317 119.8771 119.7905 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D89 D90 D91 D92 D93 D94 D95 D96 D97 16 16 14 14 24 24 37 37 13 13 37 37 25 25 39 39 24 24 39 39 29 29 16 16 10 10 18 18 10 10 17 17 7 7 20 20 7 7 19 19 21 21 23 23 16 16 23 23 16 16 16 21 21 21 13 13 33 33 13 13 34 34 15 15 38 38 27 27 28 28 25 25 28 28 25 25 27 27 1 1 21 21 5 5 22 22 6 6 22 22 27 27 41 41 28 28 42 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 26 26 26 26 27 27 27 27 28 28 28 28 30 30 30 30 31 31 31 14 14 16 16 13 13 13 13 24 24 24 24 24 24 24 24 25 25 25 25 16 16 29 29 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 16 16 16 16 21 21 21 21 23 23 23 23 23 23 19 19 19 19 20 20 20 20 26 26 26 26 25 25 25 25 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 32 32 32 19 20 12 15 17 18 17 18 8 11 8 11 8 10 8 10 9 22 9 22 7 15 26 40 19 33 19 33 20 34 20 34 17 35 17 35 18 36 18 36 7 12 7 12 26 38 26 38 2 3 4 2 3 4 14 35 14 35 14 36 14 36 1 29 1 29 9 11 9 11 5 30 5 30 6 31 6 31 12 40 12 40 32 41 32 41 32 42 32 42 31 43 31 43 30 43 30 1.5787 -178.5288 0.1205 -179.9696 1.8054 -178.1614 -174.0625 5.9707 -6.8687 171.2382 168.9398 -12.9533 -28.6008 153.2582 151.6564 -26.4846 -9.4406 171.0081 170.3045 -9.2467 179.7843 -0.1188 0.0359 -179.9601 -179.5221 1.0389 0.444 -178.995 179.7771 -0.0697 -0.1911 179.9621 179.9237 -0.527 0.0397 179.589 -179.6893 0.2001 0.2104 -179.9003 -179.7934 0.1163 0.1504 -179.9399 -0.0298 179.956 -179.9741 0.0117 179.726 -60.8687 60.3345 -0.3315 119.0738 -119.723 -0.3687 -179.9165 179.0677 -0.4801 -0.1327 179.9805 179.7156 -0.1712 179.9734 -0.0472 -0.0122 179.9671 33.3597 -147.078 -142.4023 37.16 6.3104 -175.1883 -177.4925 1.0088 -5.3664 174.5838 178.6355 -1.4142 -179.9736 0.0222 0.047 -179.9572 178.5094 -1.2169 -0.0197 -179.746 -179.2634 0.774 0.7857 -179.1769 -0.6929 179.6224 179.0257 -0.659 0.3353 -179.9798 -179.7031 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 460.67731599999973 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6.392245 4.200263 5.659396 2.360408 4.198659 0.000000 12.762317 12.065758 10.355558 10.290172 4.137525 2.756749 7.938473 2.377866 2.351313 2.331067 0.000000 4.076356 4.860314 4.356794 4.353491 12.121358 10.916850 2.389842 6.984863 9.840293 6.729173 8.768226 0.000000 9.447535 8.364461 6.686404 6.677750 7.663726 5.555442 4.240413 2.999102 5.390719 1.424199 3.710456 5.371950 0.000000 6.956447 5.610924 4.126849 4.119547 10.343811 8.276617 1.427950 5.334051 8.025340 4.243021 6.513147 2.986753 2.820294 0.000000 4.097783 2.416975 2.436924 2.437111 13.935046 11.999114 2.367593 8.815115 11.608385 7.990555 10.236347 2.444369 6.566499 3.750253 0.000000 4.568127 3.761603 3.085173 3.081295 12.531655 10.790002 1.374061 7.399426 10.211827 6.698312 8.899769 1.353292 5.278822 2.523248 1.432904 0.000000 8.344016 7.990196 6.508620 6.490682 8.018969 6.686172 3.793449 2.920728 5.721827 2.503135 4.451911 4.319974 1.418474 2.436700 5.925155 4.529972 0.000000 9.386615 7.517076 5.740677 5.745504 8.814926 6.012399 3.668243 4.398460 6.583091 2.429790 4.720046 5.376831 1.422185 2.432405 6.028933 4.926608 2.452126 0.000000 7.012585 6.680450 5.344914 5.323938 9.406128 7.974669 2.539453 4.276886 7.103621 3.781599 5.847634 2.950236 2.455858 1.411865 4.538592 3.128943 1.411799 2.830033 0.000000 8.235699 6.114540 4.382720 4.392945 10.088125 7.410133 2.357796 5.392206 7.808365 3.726996 6.047973 4.362929 2.453186 1.412684 4.682728 3.689626 2.830010 1.403478 2.458115 0.000000 2.797064 2.738484 3.519295 3.523876 14.857180 13.220362 3.652422 9.713330 12.546592 9.131803 11.315901 2.827087 7.713507 4.946080 1.405950 2.435156 6.907222 7.312003 5.495521 6.006111 0.000000 15.147395 14.502731 12.759537 12.687140 2.428668 2.437186 10.394666 4.437799 2.426741 4.756644 2.461411 11.192954 6.160394 8.970852 12.697407 11.359305 6.888347 7.075985 8.292635 8.442295 13.771727 0.000000 5.321142 1.420246 1.415146 1.415015 14.533423 12.114987 2.797580 9.510081 12.205250 8.337004 10.646544 3.815011 6.944336 4.196409 1.504295 2.561641 6.590955 6.117929 5.306825 4.714513 2.526719 13.085214 0.000000 11.340859 10.849164 9.189762 9.163389 5.138903 4.019374 6.672765 1.252428 2.944459 1.400953 1.438225 7.363552 2.532777 5.246930 8.923536 7.558146 3.057462 3.769760 4.466280 4.975992 9.956996 3.835649 9.430287 0.000000 13.755748 13.339406 11.605621 11.626038 2.880361 2.966884 9.179228 3.000162 1.252324 3.639235 1.409379 9.836511 4.980950 7.751746 11.440701 10.074221 5.562140 6.050740 6.973377 7.362717 12.466745 1.521135 11.919271 2.526396 0.000000 1.810204 4.148824 4.693559 4.697274 14.478828 13.308427 4.130707 9.365501 12.212700 9.132567 11.187119 2.419684 7.755889 5.179309 2.422559 2.758541 6.739573 7.611459 5.362520 6.434057 1.410379 13.609087 3.810194 9.781565 12.246685 0.000000 16.122813 15.757626 14.063166 13.947012 1.393933 3.694122 11.614331 5.337113 2.980670 6.039317 3.708531 12.250476 7.409266 10.189030 13.878657 12.513003 8.002181 8.404356 9.409853 9.747916 14.898961 1.421265 14.339112 4.975139 2.555804 14.650420 0.000000 15.722597 14.602113 12.807706 12.712765 3.671980 1.423211 10.620374 5.319376 3.660066 5.015811 3.017414 11.691650 6.429072 9.225187 12.970865 11.699539 7.385944 7.096753 8.746621 8.495933 14.132242 1.415671 13.200206 4.447811 2.606378 14.105696 2.382502 0.000000 2.794628 5.006233 5.007641 5.007826 13.140729 12.205835 3.618220 8.055117 10.898986 8.009840 9.969725 1.362641 6.682606 4.347225 2.785297 2.339573 5.550433 6.738352 4.234169 5.712873 2.437992 12.362402 4.289249 8.549247 10.977831 1.406891 13.361773 12.929643 0.000000 17.456164 16.923998 15.217010 15.052300 2.390048 4.203840 12.823317 6.701046 4.350345 7.212790 4.910286 13.557430 8.606921 11.402913 15.113878 13.769158 9.288410 9.504426 10.691310 10.872862 16.168321 2.490266 15.509398 6.253646 3.869539 15.961816 1.405613 2.781087 14.689599 0.000000 17.075245 15.821765 14.029953 13.883395 4.199167 2.404304 11.904078 6.687861 4.856135 6.357245 4.401162 13.039411 7.755531 10.525527 14.259960 13.012367 8.748226 8.337267 10.095632 9.733600 15.443327 2.497851 14.431758 5.833080 3.908561 15.447894 2.806160 1.400689 14.285377 2.449398 0.000000 17.901843 16.949711 15.196425 15.018763 3.682160 3.694366 12.951487 7.279296 5.121847 7.342692 5.182881 13.918106 8.753320 11.550614 15.286897 13.995439 9.615511 9.469090 10.996462 10.861184 16.418909 2.874965 15.548069 6.609685 4.392973 16.331366 2.427083 2.410406 15.116122 1.411082 1.412532 0.000000 8.642562 8.853721 7.454963 7.435548 7.353726 6.706151 4.701427 2.205201 5.103939 2.751907 4.194223 4.779891 2.174968 3.427992 6.672723 5.244840 1.091181 3.440157 2.173975 3.921103 7.519923 6.517188 7.480038 2.766021 5.116301 7.164572 7.503239 7.208220 5.869165 8.841032 8.585298 9.317846 0.000000 10.365179 8.081383 6.235763 6.247835 8.830518 5.467890 4.520918 4.912439 6.708024 2.645302 4.695100 6.404590 2.190337 3.424286 6.833000 5.843403 3.449636 1.097116 3.927124 2.163142 8.167811 6.873181 6.726177 4.044466 6.030132 8.572646 8.254107 6.681395 7.766919 9.246306 7.833655 9.054732 4.351427 0.000000 6.194118 6.647171 5.570188 5.542499 9.853036 8.861983 2.822580 4.716079 7.589560 4.674671 6.568963 2.269941 3.445149 2.174035 4.325993 2.902357 2.177365 3.919213 1.089226 3.442747 5.041198 8.965553 5.362120 5.148246 7.592593 4.659786 9.994424 9.537903 3.401290 11.313713 10.900646 11.722306 2.511001 5.016283 0.000000 8.425081 5.583923 3.791116 3.820281 10.993564 7.968706 2.512057 6.434429 8.740398 4.610722 6.896696 4.821484 3.452563 2.167124 4.569365 3.877603 3.923115 2.182270 3.439308 1.093345 5.962063 9.225060 4.254591 5.928801 8.230887 6.617154 10.566479 9.146914 6.110560 11.631475 10.321196 11.515039 5.014208 2.509027 4.332538 0.000000 11.516106 10.053424 8.234837 8.257120 6.544804 3.549128 6.104594 3.228371 4.475764 1.023022 2.420080 7.440192 2.079726 4.741998 8.469487 7.257293 3.380061 2.539151 4.534538 3.939237 9.686544 4.605605 8.650187 2.076901 3.729117 9.807959 5.979780 4.581183 8.758034 7.031047 5.854663 6.971269 3.752438 2.307103 5.505546 4.643779 0.000000 2.949095 2.357878 3.759222 3.766546 15.923401 14.162419 4.536515 10.781776 13.606078 10.120038 12.333803 3.919643 8.696870 5.896022 2.172235 3.435229 7.951490 8.200889 6.541976 6.852437 1.092557 14.793300 2.742079 10.990763 13.505128 2.184732 15.939493 15.112380 3.435290 17.196260 16.409378 17.412888 8.594283 8.997041 6.126068 6.678328 10.630113 0.000000 13.152950 12.084272 10.371685 10.204812 4.588198 2.055915 8.056719 3.226311 3.225279 2.491441 1.023666 9.114714 3.875058 6.657253 10.393361 9.113779 4.840468 4.636710 6.175234 6.009895 11.541724 2.548552 10.675484 2.120945 2.083881 11.521561 3.886067 2.616445 10.365640 4.885039 3.927698 4.894991 4.772711 4.407542 6.993098 6.750162 2.223650 12.525493 0.000000 2.953473 6.078178 6.065400 6.065389 12.944865 12.423699 4.484335 7.970632 10.770571 8.244321 10.041081 2.097563 7.003604 4.977940 3.879296 3.313096 5.742374 7.265186 4.564302 6.384325 3.439871 12.365548 5.382905 8.611871 10.950365 2.186860 13.278395 13.042057 1.094405 14.629865 14.408438 15.153928 5.858472 8.333623 3.573209 6.909804 9.072211 4.356568 10.523424 0.000000 18.180650 17.853078 16.179232 15.992173 2.591695 5.296394 13.725909 7.434450 5.009063 8.156305 5.833286 14.346273 9.529714 12.304772 15.987706 14.624169 10.124276 10.485504 11.525998 11.838315 17.002293 3.462653 16.437544 7.115339 4.715017 16.735126 2.160238 3.873518 15.436377 1.092927 3.450730 2.193845 9.601778 10.273064 12.089603 12.626959 8.039535 18.043209 5.884233 15.318148 0.000000 17.519886 15.942882 14.129725 13.974406 5.291583 2.605596 12.154373 7.410161 5.775292 6.763287 5.052616 13.458440 8.116644 10.815577 14.516279 13.326196 9.221810 8.526122 10.519940 9.907136 15.749738 3.469902 14.576646 6.442588 4.768407 15.847525 3.898363 2.163663 14.740398 3.452563 1.092712 2.198574 9.174942 7.898490 11.388731 10.392219 6.124695 16.680298 4.420000 14.935825 4.376445 0.000000 18.960661 17.916130 16.162988 15.954931 4.561021 4.575139 13.958528 8.366909 6.188618 8.377380 6.255253 14.971090 9.782673 12.567415 16.299025 15.023056 10.674697 10.445228 12.047361 11.836898 17.446712 3.968633 16.522044 7.685411 5.486164 17.381535 3.420322 3.406386 16.176282 2.173669 2.174042 1.093684 10.395010 9.979171 12.786096 12.452055 7.961109 18.431333 5.913133 16.223970 2.532611 2.538121 0.000000 0.3407054 0.0312066 0.0288941 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= 306 306 306 306 306 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 23871 NPrTT= 124955 LenC2= 15218 LenP2D= 46775. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 350 RedAO= T EigKep= 5.06D-04 NBF= 350 NBsUse= 350 1.00D-06 EigRej= -1.00D+00 NBFU= 350 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 301 301 301 301 302 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -2115.34817596322 -2114.44358936612 0.904586597095 -2115.17599325931 -0.732403893185 -2113.10537431464 2.070618944663 -2115.73744099967 -2.632066685026 -2115.84273564363 -0.105294643959 -2115.91296021618 -0.070224572552 -2115.91753968693 -0.004579470745 -2115.91865142839 -0.001111741468 -2115.91889300282 -0.000241574426 -2115.91893050271 -0.000037499890 -2115.91893999838 -0.000009495671 -2115.91889352320 0.000046475177 -2115.91889004379 0.000003479410 -2115.91889450854 -0.000004464749 -2115.91889448966 0.000000018882 -2115.91889460956 -0.000000119901 -2115.91889463000 -0.000000020437 -2115.91889463051 -0.000000000517 -2115.91889463058 -0.000000000067 -2115.91889463053 0.000000000053 -2115.91889463 21 2.109618810147e+03 -1.115030371256e+04 3.840227588065e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1908558661. IVT= 391036 IEndB= 391036 NGot= 2818572288 MDV= 931635228 LenX= 931635228 LenY= 931512287 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= 61425 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.64841104e+00 -1.92774299e+00 -2.57952429e+00 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 17 9 9 9 9 9 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.022620777 -0.035513921 0.012367859 0.041485287 -0.010861167 0.006416990 -0.011690504 0.006293474 -0.041181550 -0.015244368 0.029020903 0.029157935 -0.004033837 0.026024461 0.024372846 0.039481125 -0.027579160 -0.019297143 0.050327643 0.014194865 -0.002298339 0.012769341 0.011314319 0.031852497 0.004066625 0.004672567 0.022692049 -0.002755740 -0.002751840 -0.008969624 -0.005602955 0.002472100 -0.009863325 0.008936411 -0.005461234 0.002021992 -0.034368444 -0.001245894 0.011149729 -0.038652101 -0.004055863 -0.000380008 0.025312935 0.003729087 -0.000756615 -0.040096392 0.007084760 -0.004501074 0.022360191 0.011338910 0.022994846 0.008542923 -0.002585827 -0.015505171 0.003692506 0.002722034 0.002453603 0.003357996 -0.001584248 -0.010631316 0.017734761 0.000615130 0.000824641 0.018512865 -0.002836858 -0.008307975 -0.012578312 -0.010893614 0.002837707 -0.003926022 -0.005863365 -0.015442677 0.022647681 0.007773965 0.012638190 -0.009302726 0.022311155 -0.007394753 -0.012211018 -0.021750799 -0.022948435 -0.061368063 0.016962506 0.004672522 -0.025220811 -0.012351552 0.002186773 -0.013595124 0.008054276 0.005986858 0.005141641 -0.014138704 -0.013534602 -0.002407257 -0.000080337 -0.001072576 -0.011939267 -0.001212759 0.000839676 -0.003641730 -0.002042053 -0.005372538 0.003640849 0.001336107 0.003820679 0.004583983 -0.000892503 -0.003444672 0.000191775 -0.002096228 -0.004787895 0.004369691 0.001784315 -0.000287353 -0.003836700 -0.002175928 -0.002338874 -0.000967791 -0.007442466 0.002317389 -0.003562270 0.003555271 0.003059376 0.001404907 -0.004576634 -0.004007963 -0.004180479 -0.001267249 -0.002339679 0.061368063 0.016041836 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2115.96338192054 -2115.96340418716 -0.000022266624 -2115.96340404210 0.000000145059 -2115.96340431457 -0.000000272469 -2115.96340433368 -0.000000019106 -2115.96340434544 -0.000000011760 -2115.96340434559 -0.000000000158 -2115.96340434563 -0.000000000037 -2115.96340434558 0.000000000055 -2115.96340435 9 2.107303118039e+03 -1.098953880655e+04 3.761305591124e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1908558661. IVT= 391036 IEndB= 391036 NGot= 2818572288 MDV= 931635228 LenX= 931635228 LenY= 931512287 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= 61425 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 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 O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.731453 -24.319488 -24.315813 -24.310148 -24.310066 -24.296854 -18.839548 -18.763918 -18.758523 -14.064275 -14.060627 -14.042714 -10.168198 -10.056664 -10.044677 -10.041389 -10.034772 -10.030006 -9.999301 -9.986180 -9.984822 -9.978180 -9.971746 -9.971386 -9.970771 -9.958116 -9.952767 -9.948732 -9.929315 -9.925805 -9.918339 -9.915836 -9.210308 -7.036420 -7.022113 -7.021817 -1.197750 -1.145619 -1.130699 -1.121859 -1.118173 -1.029929 -0.994956 -0.971226 -0.912976 -0.893546 -0.863197 -0.832193 -0.824053 -0.799181 -0.785658 -0.742365 -0.731432 -0.721049 -0.700830 -0.697353 -0.672716 -0.651482 -0.625274 -0.604595 -0.601058 -0.594560 -0.584807 -0.568786 -0.547920 -0.536716 -0.533575 -0.530214 -0.525078 -0.524216 -0.521001 -0.503451 -0.493199 -0.490165 -0.478707 -0.462970 -0.458368 -0.450005 -0.440033 -0.437241 -0.430774 -0.417234 -0.414596 -0.410953 -0.406799 -0.403494 -0.402265 -0.397944 -0.394274 -0.393816 -0.387124 -0.383802 -0.381871 -0.380067 -0.373243 -0.369430 -0.369162 -0.367674 -0.360606 -0.354549 -0.350930 -0.344108 -0.342373 -0.340528 -0.338272 -0.320842 -0.313067 -0.300808 -0.298491 -0.284046 -0.269612 -0.257860 -0.256335 -0.252318 -0.248552 -0.244473 -0.242564 -0.220805 -0.202237 -0.110133 -0.106989 -0.086427 -0.074179 -0.058932 -0.053697 -0.041895 -0.031543 -0.015763 -0.001511 0.015408 0.019801 0.025299 0.037291 0.042209 0.054357 0.065013 0.082182 0.088101 0.093765 0.100623 0.103602 0.106929 0.110918 0.114898 0.118435 0.119623 0.127580 0.138838 0.144378 0.155866 0.157935 0.160205 0.171252 0.181519 0.188807 0.190098 0.200634 0.215444 0.217854 0.218902 0.223490 0.225624 0.230188 0.233583 0.236870 0.239722 0.243515 0.254664 0.260560 0.263050 0.272339 0.272951 0.273660 0.281753 0.285524 0.298824 0.300753 0.301508 0.301706 0.302423 0.313263 0.315795 0.322148 0.326884 0.328088 0.331470 0.335066 0.341164 0.342934 0.348382 0.351724 0.353496 0.354777 0.358616 0.360710 0.364933 0.367639 0.369018 0.379026 0.381954 0.384005 0.389469 0.390838 0.400082 0.405531 0.406681 0.412789 0.415609 0.421364 0.437959 0.440621 0.463757 0.466302 0.467811 0.477142 0.479478 0.483242 0.488802 0.493247 0.498187 0.506329 0.515018 0.528264 0.537114 0.544634 0.559960 0.571070 0.585268 0.586494 0.590619 0.594576 0.597110 0.606222 0.619525 0.634036 0.638320 0.643550 0.652966 0.666728 0.667486 0.683207 0.696107 0.711492 0.714448 0.716632 0.737723 0.741172 0.745567 0.758710 0.764752 0.783691 0.789568 0.792032 0.793727 0.800717 0.827076 0.835317 0.852866 0.858317 0.873800 0.879278 0.891250 0.910952 0.914577 0.916403 0.918836 0.924832 0.929150 0.939166 0.948275 0.952426 0.961520 0.963190 0.968548 0.981289 0.986484 1.001088 1.010419 1.015909 1.022021 1.041567 1.052920 1.058821 1.072285 1.086196 1.094432 1.095895 1.107086 1.121786 1.130304 1.157845 1.166181 1.172937 1.187305 1.196701 1.201039 1.233442 1.273402 1.306827 1.331969 1.346082 1.382892 1.394753 1.422659 1.442720 1.504300 1.669623 1.696361 1.767759 1.775185 1.861613 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|32 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 0.74384 1.22400 0.97487 1.00988 1.09275 0.93015 1.79123 1.80226 1.79377 0.22804 0.22768 0.22785 0.77854 0.91349 0.81086 0.73800 0.96008 0.77583 1.13103 0.86123 1.03086 0.91039 1.09918 1.40557 1.40528 0.32861 0.50172 0.49236 1.13104 0.86122 1.03205 0.91389 1.37370 1.26973 1.26242 0.47949 0.42102 0.40760 1.13104 0.86122 1.03204 0.91387 1.35712 1.15304 1.39577 0.46980 0.35618 0.48213 1.13100 0.86128 1.02993 0.91521 1.43152 1.36956 1.11206 0.48839 0.47840 0.33871 1.13098 0.86133 1.02414 0.92120 1.22899 1.40195 1.28529 0.41658 0.50909 0.44004 1.13221 0.85947 0.93761 0.89009 1.00249 1.26142 1.20627 0.17789 0.45244 0.36083 1.13253 0.85914 0.97846 0.85580 1.29491 1.03685 1.04577 0.41047 0.35991 0.23131 1.13257 0.85909 0.98316 0.85916 1.32991 1.01265 1.01993 0.42309 0.25851 0.28174 1.15911 0.83115 0.82071 0.74907 0.96907 1.17591 0.98107 0.16019 0.48262 0.15971 1.15918 0.83108 0.82528 0.74207 0.95837 1.07962 1.07836 0.14786 0.33936 0.33339 1.15968 0.83036 0.88260 0.73980 1.13871 0.87747 0.93409 0.27262 0.28436 -0.05715 1.17438 0.81411 0.76505 0.30935 0.80350 0.82258 0.94840 -0.10678 0.16880 -0.20248 1.17444 0.81401 0.77167 0.32384 0.70919 0.85928 0.96452 -0.06640 0.19228 -0.09948 1.17423 0.81401 0.75082 0.42702 0.91566 0.85720 0.87273 -0.07829 0.22708 -0.08686 1.17436 0.81400 0.77772 0.25983 0.85589 0.82600 0.85384 0.05954 0.16586 0.06475 1.17434 0.81403 0.74927 0.58221 0.92119 0.77627 0.92930 0.02418 0.22665 0.13270 1.17433 0.81412 0.74643 0.55359 0.92070 0.80196 0.90786 0.14822 0.25217 0.11412 1.17435 0.81400 0.75216 0.55857 0.92678 0.77044 0.93124 -0.02340 0.23517 0.15297 1.17435 0.81407 0.75089 0.56502 0.92346 0.78140 0.92135 0.06911 0.22888 0.16797 1.17439 0.81400 0.75743 0.53873 0.96691 0.74794 0.89640 0.17931 0.17921 -0.07370 1.17426 0.81394 0.74450 0.49632 0.90556 0.84067 0.89091 0.03157 0.22782 -0.03400 1.17487 0.81370 0.81336 0.36397 0.69138 0.71346 0.87939 0.08459 0.07453 0.10759 1.17446 0.81436 0.79038 0.14577 0.83754 0.79711 0.85738 0.10329 0.14063 0.05488 1.17451 0.81406 0.78809 0.24007 0.86757 0.81969 0.80328 0.07844 0.08417 0.11517 1.17442 0.81401 0.74494 0.64770 0.84837 0.84850 0.86511 -0.04305 0.23317 -0.06504 1.17452 0.81382 0.78008 0.34466 0.95566 0.81809 0.70797 -0.04327 0.15107 0.04068 1.17453 0.81381 0.77885 0.35032 0.78813 0.86425 0.82900 -0.01789 0.15209 -0.01889 1.17442 0.81408 0.76977 0.49998 0.87661 0.76698 0.93930 0.12560 0.19067 0.16659 1.17433 0.81414 0.75108 0.54966 0.91302 0.80164 0.92185 0.13384 0.21819 0.10309 1.17432 0.81414 0.74953 0.54707 0.88842 0.81021 0.94093 0.05235 0.22824 0.17026 1.17443 0.81416 0.75977 0.51335 0.93264 0.76927 0.89682 0.10593 0.20891 -0.02903 0.50459 0.18820 0.51479 0.25828 0.50551 0.18245 0.51025 0.22084 0.49550 0.19656 0.50506 0.19435 0.48817 0.17682 0.51071 0.21308 0.50749 0.22298 0.50757 0.22516 0.51278 0.23799 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 40 41 42 43 Cl F F F F F O O O N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H -0.023118 -0.166232 -0.152168 -0.152201 -0.156064 -0.219591 -0.280710 -0.205153 -0.159808 -0.488622 -0.494569 -0.062536 0.503092 0.356650 0.126407 0.148209 -0.330133 -0.433497 -0.292283 -0.396509 -0.180624 -0.091540 0.283150 0.284202 0.214928 -0.068125 0.256715 0.285798 -0.324004 -0.380827 -0.375469 -0.146240 0.307208 0.226926 0.312037 0.268902 0.307947 0.300592 0.335015 0.276210 0.269529 0.267272 0.249234 0.00000 -1.64091953e+00 1.38352207e+00 -1.52803551e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.1708 3.5166 -3.8839 6.6967 -140.7710 -196.2564 -189.8409 -26.5339 40.5535 2.9906 34.8518 -20.6336 -14.2181 -26.5339 40.5535 2.9906 -791.8883 116.5624 -37.0742 -37.7095 165.5147 -81.6161 -73.4490 49.1756 -14.3664 -8.1571 -31274.5571 -674.8147 -2888.4413 -1018.2601 507.2245 180.6474 421.3685 -669.0400 361.1309 -6645.5620 -7031.0342 -618.8327 175.7838 -228.1993 -52.1340 0 -2115.9634043 3.391E-9 1.683E-5 25.9114375,-15.3406021,-10.5708355,-19.7272777,30.1505297,2.2234403 C01 [X(C20H11Cl1F5N3O3)] -1.6409195 1.3835221 -1.5280355 @ 0.000015189 -0.000003187 0.000004199 0.000007111 -0.000011531 -0.000004324 0.000008813 -0.000001377 -0.000008331 -0.000018002 0.000023991 -0.000003160 -0.000010687 0.000008798 -0.000003784 -0.000005681 0.000004105 -0.000007287 -0.000004141 -0.000001921 0.000038349 0.000018406 -0.000006697 0.000011929 0.000008796 0.000020705 -0.000008612 0.000060297 0.000026199 -0.000006057 0.000027358 -0.000018411 0.000000070 0.000011517 0.000016980 0.000002397 -0.000019722 -0.000015557 -0.000022745 0.000018586 -0.000006833 0.000008431 0.000054471 0.000019973 0.000020520 -0.000031904 -0.000033619 -0.000049688 0.000036462 0.000009028 0.000019021 -0.000000766 0.000010538 -0.000004153 -0.000012924 0.000004867 -0.000027761 -0.000026093 0.000000664 -0.000008417 -0.000015122 0.000000889 -0.000014338 0.000012133 0.000012476 -0.000002571 -0.000012266 -0.000024305 0.000022498 -0.000083637 0.000001728 -0.000000759 -0.000024477 -0.000023694 0.000019733 -0.000014133 0.000001888 -0.000011613 0.000006973 -0.000005472 0.000009032 0.000004125 -0.000001437 0.000006904 -0.000003765 0.000006688 0.000002251 -0.000016006 -0.000001830 0.000003863 0.000000311 -0.000002547 0.000002410 0.000011073 -0.000005997 0.000003080 0.000000076 -0.000002488 -0.000002440 -0.000005925 -0.000008335 -0.000002523 0.000000083 -0.000002846 0.000017454 0.000004404 -0.000004178 0.000003341 0.000008964 -0.000003136 -0.000001568 0.000009582 -0.000001140 -0.000001156 -0.000010540 0.000004200 0.000006007 -0.000005357 0.000004914 -0.000002903 0.000001583 0.000003410 0.000000867 -0.000004499 0.000002266 -0.000002776 -0.000000666 0.000002233 -0.000005389 460.67731599999973 AuxInfo=1/0/N:32,30,31,17,18,19,20,21,29,26,13,14,15,27,28,22,25,16,24,23,1,5,6,2,3,4,12,10,11,9,8,7/E:(2,3)(4,5)(6,7)(14,15)(22,23)(24,25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,27.2,30.1,31.1/rA:43ClFFFFFOO1O1NNN2C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;;;;;;s10;s7;;s7s12s15;s13;s13;s14s17;s14s18;s15;;s2s3s4s15;s8s10s11;s9s11s22;s1s21;s5s22;s6s22;s12s26;s27;s28;s30s31;s17;s18;s19;s20;s10;s21;s11;s29;s30;s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2101 CBGUSER 000157980 EM64L-G09RevD.01 30-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C20H11ClF5N3O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 460.67731599999973 0 1 AuxInfo=1/0/N:32,30,31,17,18,19,20,21,29,26,13,14,15,27,28,22,25,16,24,23,1,5,6,2,3,4,12,10,11,9,8,7/E:(2,3)(4,5)(6,7)(14,15)(22,23)(24,25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,27.2,30.1,31.1/rA:43ClFFFFFOO1O1NNN2C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;;;;;;s10;s7;;s7s12s15;s13;s13;s14s17;s14s18;s15;;s2s3s4s15;s8s10s11;s9s11s22;s1s21;s5s22;s6s22;s12s26;s27;s28;s30s31;s17;s18;s19;s20;s10;s21;s11;s29;s30;s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32199.inp" -scrdir="/scratch/" chk=000157980-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 000157980 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 35 19 19 19 19 19 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 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 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 3 1 1 1 1 1 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000152 0.000037 0.088974 0.026171 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.105007e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3004.9666639915 350 824 350 119 119 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 43 43 43 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 0 0 0 0 460.67731599999973 AuxInfo=1/0/N:32,30,31,17,18,19,20,21,29,26,13,14,15,27,28,22,25,16,24,23,1,5,6,2,3,4,12,10,11,9,8,7/E:(2,3)(4,5)(6,7)(14,15)(22,23)(24,25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,27.2,30.1,31.1/rA:43ClFFFFFOO1O1NNN2C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;;;;;;s10;s7;;s7s12s15;s13;s13;s14s17;s14s18;s15;;s2s3s4s15;s8s10s11;s9s11s22;s1s21;s5s22;s6s22;s12s26;s27;s28;s30s31;s17;s18;s19;s20;s10;s21;s11;s29;s30;s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.285457 0.000000 6.231521 2.265321 0.000000 6.237783 2.264889 2.267185 0.000000 15.850641 15.947749 14.326830 14.219278 0.000000 14.986378 13.499946 11.659336 11.606325 4.860889 0.000000 5.940814 4.201252 2.911969 2.906199 11.757938 9.632706 0.000000 10.811636 10.910850 9.368192 9.355633 5.166312 5.113348 6.712716 0.000000 13.635105 13.617192 11.886780 12.043435 2.784403 4.106442 9.433088 2.954496 0.000000 10.793465 9.755538 8.025786 8.015654 6.392244 4.200262 5.659397 2.360407 4.198659 0.000000 12.762318 12.065759 10.355559 10.290172 4.137525 2.756749 7.938473 2.377867 2.351313 2.331067 0.000000 4.076356 4.860314 4.356794 4.353490 12.121358 10.916849 2.389841 6.984863 9.840294 6.729173 8.768226 0.000000 9.447535 8.364461 6.686404 6.677750 7.663726 5.555442 4.240414 2.999102 5.390719 1.424199 3.710457 5.371950 0.000000 6.956447 5.610924 4.126849 4.119547 10.343811 8.276617 1.427951 5.334051 8.025341 4.243021 6.513148 2.986753 2.820294 0.000000 4.097783 2.416975 2.436925 2.437111 13.935046 11.999113 2.367593 8.815114 11.608386 7.990556 10.236348 2.444368 6.566499 3.750253 0.000000 4.568127 3.761604 3.085174 3.081295 12.531655 10.790001 1.374060 7.399425 10.211827 6.698312 8.899769 1.353291 5.278822 2.523248 1.432905 0.000000 8.344016 7.990196 6.508620 6.490682 8.018970 6.686173 3.793449 2.920728 5.721827 2.503136 4.451911 4.319974 1.418475 2.436700 5.925154 4.529971 0.000000 9.386615 7.517076 5.740677 5.745504 8.814926 6.012399 3.668243 4.398459 6.583092 2.429790 4.720047 5.376831 1.422185 2.432405 6.028933 4.926608 2.452127 0.000000 7.012586 6.680450 5.344914 5.323938 9.406128 7.974668 2.539453 4.276885 7.103621 3.781599 5.847634 2.950236 2.455858 1.411865 4.538592 3.128943 1.411798 2.830033 0.000000 8.235699 6.114540 4.382720 4.392944 10.088125 7.410133 2.357796 5.392205 7.808366 3.726997 6.047974 4.362928 2.453186 1.412684 4.682728 3.689626 2.830010 1.403479 2.458115 0.000000 2.797065 2.738484 3.519295 3.523876 14.857180 13.220362 3.652421 9.713330 12.546593 9.131803 11.315902 2.827088 7.713508 4.946080 1.405950 2.435157 6.907222 7.312003 5.495522 6.006111 0.000000 15.147396 14.502732 12.759537 12.687140 2.428667 2.437186 10.394667 4.437800 2.426741 4.756644 2.461411 11.192954 6.160395 8.970852 12.697408 11.359305 6.888348 7.075985 8.292635 8.442296 13.771728 0.000000 5.321142 1.420245 1.415147 1.415014 14.533423 12.114987 2.797580 9.510081 12.205251 8.337005 10.646544 3.815011 6.944336 4.196409 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8.748226 8.337267 10.095631 9.733601 15.443327 2.497851 14.431758 5.833079 3.908561 15.447893 2.806159 1.400689 14.285376 2.449398 0.000000 17.901844 16.949711 15.196426 15.018763 3.682161 3.694366 12.951487 7.279297 5.121847 7.342692 5.182881 13.918106 8.753320 11.550614 15.286898 13.995439 9.615511 9.469090 10.996462 10.861185 16.418910 2.874965 15.548070 6.609685 4.392973 16.331366 2.427083 2.410406 15.116122 1.411082 1.412532 0.000000 8.642563 8.853721 7.454963 7.435548 7.353726 6.706150 4.701428 2.205200 5.103940 2.751906 4.194223 4.779891 2.174968 3.427992 6.672724 5.244840 1.091180 3.440157 2.173975 3.921102 7.519924 6.517188 7.480038 2.766020 5.116301 7.164572 7.503239 7.208220 5.869166 8.841032 8.585297 9.317846 0.000000 10.365179 8.081383 6.235762 6.247834 8.830519 5.467890 4.520918 4.912439 6.708024 2.645303 4.695101 6.404589 2.190337 3.424286 6.832999 5.843403 3.449637 1.097116 3.927123 2.163142 8.167811 6.873182 6.726177 4.044467 6.030132 8.572646 8.254107 6.681395 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2.307104 5.505545 4.643779 0.000000 2.949095 2.357878 3.759222 3.766546 15.923401 14.162419 4.536515 10.781776 13.606078 10.120038 12.333804 3.919643 8.696870 5.896022 2.172235 3.435229 7.951490 8.200889 6.541977 6.852437 1.092557 14.793301 2.742079 10.990763 13.505128 2.184733 15.939493 15.112381 3.435291 17.196261 16.409378 17.412889 8.594284 8.997041 6.126068 6.678328 10.630113 0.000000 13.152951 12.084272 10.371685 10.204812 4.588198 2.055914 8.056720 3.226312 3.225279 2.491441 1.023666 9.114713 3.875058 6.657254 10.393362 9.113779 4.840469 4.636710 6.175234 6.009896 11.541725 2.548553 10.675484 2.120945 2.083880 11.521560 3.886066 2.616445 10.365640 4.885040 3.927698 4.894991 4.772711 4.407543 6.993098 6.750162 2.223651 12.525493 0.000000 2.953473 6.078178 6.065400 6.065389 12.944865 12.423699 4.484334 7.970632 10.770571 8.244322 10.041081 2.097563 7.003604 4.977940 3.879296 3.313096 5.742373 7.265187 4.564302 6.384325 3.439872 12.365548 5.382905 8.611871 10.950365 2.186860 13.278394 13.042057 1.094405 14.629865 14.408437 15.153929 5.858472 8.333623 3.573209 6.909804 9.072211 4.356568 10.523424 0.000000 18.180651 17.853078 16.179232 15.992173 2.591696 5.296395 13.725909 7.434451 5.009063 8.156305 5.833285 14.346273 9.529715 12.304772 15.987706 14.624169 10.124277 10.485504 11.525998 11.838316 17.002293 3.462653 16.437544 7.115339 4.715017 16.735126 2.160239 3.873518 15.436377 1.092927 3.450730 2.193845 9.601778 10.273065 12.089603 12.626959 8.039535 18.043209 5.884232 15.318148 0.000000 17.519886 15.942882 14.129726 13.974406 5.291583 2.605596 12.154373 7.410162 5.775291 6.763287 5.052616 13.458439 8.116644 10.815577 14.516279 13.326196 9.221811 8.526122 10.519940 9.907136 15.749738 3.469902 14.576646 6.442588 4.768407 15.847525 3.898363 2.163663 14.740398 3.452564 1.092713 2.198574 9.174941 7.898491 11.388731 10.392219 6.124695 16.680299 4.420000 14.935825 4.376445 0.000000 18.960661 17.916130 16.162988 15.954931 4.561021 4.575140 13.958528 8.366909 6.188618 8.377380 6.255252 14.971089 9.782673 12.567414 16.299025 15.023055 10.674697 10.445228 12.047360 11.836898 17.446712 3.968633 16.522045 7.685410 5.486164 17.381534 3.420322 3.406385 16.176282 2.173668 2.174043 1.093683 10.395010 9.979172 12.786095 12.452055 7.961109 18.431333 5.913133 16.223970 2.532611 2.538121 0.000000 C20H11ClF5N3O3 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 0 0 0 0 460.67731599999973 AuxInfo=1/0/N:32,30,31,17,18,19,20,21,29,26,13,14,15,27,28,22,25,16,24,23,1,5,6,2,3,4,12,10,11,9,8,7/E:(2,3)(4,5)(6,7)(14,15)(22,23)(24,25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,27.2,30.1,31.1/rA:43ClFFFFFOO1O1NNN2C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;;;;;;s10;s7;;s7s12s15;s13;s13;s14s17;s14s18;s15;;s2s3s4s15;s8s10s11;s9s11s22;s1s21;s5s22;s6s22;s12s26;s27;s28;s30s31;s17;s18;s19;s20;s10;s21;s11;s29;s30;s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3407054 0.0312066 0.0288941 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= 23871 NPrTT= 124955 LenC2= 15218 LenP2D= 46775. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 350 RedAO= T EigKep= 5.06D-04 NBF= 350 NBsUse= 350 1.00D-06 EigRej= -1.00D+00 NBFU= 350 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 301 301 301 301 301 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -2115.40731716152 -2114.40582409840 1.001493063117 -2115.29736587091 -0.891541772512 -2115.86765785719 -0.570291986275 -2115.92997442489 -0.062316567701 -2115.95630254086 -0.026328115970 -2115.96146209133 -0.005159550474 -2115.96300817605 -0.001546084723 -2115.96325874261 -0.000250566561 -2115.96329959870 -0.000040856083 -2115.96330215845 -0.000002559757 -2115.96340045064 -0.000098292187 -2115.96340040192 0.000000048723 -2115.96340067856 -0.000000276636 -2115.96340098617 -0.000000307617 -2115.96340105018 -0.000000064007 -2115.96340105262 -0.000000002447 -2115.96340105290 -0.000000000275 -2115.96340105303 -0.000000000133 -2115.96340105297 0.000000000066 -2115.96340105 20 2.107303243279e+03 -1.098953926717e+04 3.761305958849e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1908559229. IVT= 391604 IEndB= 391604 NGot= 2818572288 MDV= 931634660 LenX= 931634660 LenY= 931511719 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= 61425 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 2818571504 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1908180924. 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= 61425 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 2.75D-14 1.00D-09 XBig12= 1.01D+03 1.68D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 2.75D-14 1.00D-09 XBig12= 2.34D+02 3.63D+00. 129 vectors produced by pass 2 Test12= 2.75D-14 1.00D-09 XBig12= 1.34D+00 1.39D-01. 129 vectors produced by pass 3 Test12= 2.75D-14 1.00D-09 XBig12= 1.71D-03 5.07D-03. 123 vectors produced by pass 4 Test12= 2.75D-14 1.00D-09 XBig12= 6.16D-07 5.73D-05. 37 vectors produced by pass 5 Test12= 2.75D-14 1.00D-09 XBig12= 7.72D-11 6.79D-07. 3 vectors produced by pass 6 Test12= 2.75D-14 1.00D-09 XBig12= 2.16D-14 2.10D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 679 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 298.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 507.746 30.170 276.601 5.794 2.478 112.089 752.399 34.028 637.743 11.802 16.080 185.199 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4819.300S 2017-08-30T23:00:00.000+02:00 -100.73144 -24.31949 -24.31581 -24.31015 -24.31007 -24.29686 -18.83954 -18.76391 -18.75852 -14.06428 -14.06062 -14.04270 -10.16820 -10.05666 -10.04467 -10.04138 -10.03477 -10.03001 -9.99930 -9.98618 -9.98481 -9.97819 -9.97175 -9.97139 -9.97078 -9.95812 -9.95277 -9.94873 -9.92931 -9.92580 -9.91833 -9.91583 -9.21030 -7.03641 -7.02211 -7.02181 -1.19775 -1.14562 -1.13070 -1.12186 -1.11817 -1.02993 -0.99495 -0.97122 -0.91297 -0.89355 -0.86319 -0.83219 -0.82405 -0.79918 -0.78566 -0.74237 -0.73143 -0.72105 -0.70083 -0.69735 -0.67271 -0.65148 -0.62527 -0.60459 -0.60106 -0.59456 -0.58481 -0.56878 -0.54792 -0.53671 -0.53357 -0.53021 -0.52508 -0.52422 -0.52100 -0.50345 -0.49320 -0.49016 -0.47871 -0.46297 -0.45836 -0.45000 -0.44003 -0.43724 -0.43077 -0.41723 -0.41459 -0.41095 -0.40680 -0.40349 -0.40226 -0.39794 -0.39428 -0.39382 -0.38712 -0.38380 -0.38187 -0.38006 -0.37324 -0.36943 -0.36916 -0.36767 -0.36060 -0.35455 -0.35093 -0.34411 -0.34237 -0.34053 -0.33827 -0.32084 -0.31306 -0.30081 -0.29849 -0.28404 -0.26961 -0.25786 -0.25633 -0.25231 -0.24855 -0.24447 -0.24256 -0.22080 -0.20223 -0.11013 -0.10699 -0.08643 -0.07418 -0.05893 -0.05369 -0.04189 -0.03154 -0.01577 -0.00151 0.01540 0.01980 0.02530 0.03729 0.04221 0.05435 0.06501 0.08218 0.08810 0.09376 0.10062 0.10360 0.10693 0.11092 0.11490 0.11844 0.11964 0.12758 0.13885 0.14438 0.15588 0.15795 0.16021 0.17125 0.18153 0.18880 0.19010 0.20064 0.21546 0.21787 0.21889 0.22351 0.22561 0.23021 0.23356 0.23689 0.23972 0.24354 0.25467 0.26060 0.26306 0.27232 0.27293 0.27369 0.28177 0.28553 0.29883 0.30076 0.30153 0.30171 0.30243 0.31327 0.31579 0.32213 0.32689 0.32809 0.33146 0.33506 0.34117 0.34294 0.34838 0.35171 0.35348 0.35476 0.35861 0.36070 0.36491 0.36764 0.36900 0.37903 0.38197 0.38396 0.38946 0.39083 0.40008 0.40552 0.40667 0.41277 0.41560 0.42135 0.43796 0.44062 0.46375 0.46631 0.46782 0.47715 0.47948 0.48324 0.48881 0.49327 0.49821 0.50633 0.51502 0.52827 0.53712 0.54464 0.55997 0.57107 0.58524 0.58649 0.59064 0.59458 0.59712 0.60622 0.61951 0.63403 0.63831 0.64353 0.65295 0.66674 0.66748 0.68323 0.69608 0.71147 0.71444 0.71662 0.73773 0.74118 0.74556 0.75870 0.76475 0.78369 0.78957 0.79203 0.79372 0.80070 0.82709 0.83532 0.85287 0.85831 0.87380 0.87928 0.89125 0.91096 0.91458 0.91640 0.91882 0.92483 0.92917 0.93914 0.94827 0.95242 0.96152 0.96321 0.96855 0.98127 0.98646 1.00109 1.01043 1.01590 1.02204 1.04156 1.05291 1.05878 1.07227 1.08621 1.09444 1.09589 1.10708 1.12177 1.13029 1.15780 1.16617 1.17293 1.18738 1.19669 1.20103 1.23345 1.27343 1.30684 1.33198 1.34611 1.38289 1.39475 1.42264 1.44270 1.50428 1.66962 1.69638 1.76777 1.77516 1.86162 1.88784 1.94065 2.22097 5.84951 5.87907 5.88122 8.80366 22.20428 22.22447 22.29031 22.37738 22.38880 22.47563 22.48065 22.50264 22.51515 22.52957 22.55806 22.56276 22.59672 22.60778 22.61378 22.61962 22.69306 22.70798 22.72150 22.76815 31.44062 31.49627 31.50047 41.52070 41.52978 41.53583 52.89590 52.93636 52.93673 52.97787 53.06216 217.70910 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 40 41 42 43 Cl F F F F F O O O N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H -0.023093 -0.166225 -0.152125 -0.152147 -0.156055 -0.219580 -0.280746 -0.205176 -0.159801 -0.488702 -0.494535 -0.062768 0.503101 0.356708 0.126489 0.148699 -0.330174 -0.433418 -0.292447 -0.396428 -0.180686 -0.091475 0.282940 0.284249 0.214977 -0.068140 0.256719 0.285724 -0.324148 -0.380857 -0.375520 -0.146205 0.307183 0.226933 0.312046 0.268892 0.307967 0.300599 0.334994 0.276224 0.269515 0.267280 0.249212 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 31 32 Cl F F F F F O O O N N N C C C C C C C C C C C C C C C C C C C C -0.023093 -0.166225 -0.152125 -0.152147 -0.156055 -0.219580 -0.280746 -0.205176 -0.159801 -0.180735 -0.159541 -0.062768 0.503101 0.356708 0.126489 0.148699 -0.022991 -0.206485 0.019599 -0.127536 0.119913 -0.091475 0.282940 0.284249 0.214977 -0.068140 0.256719 0.285724 -0.047924 -0.111342 -0.108240 0.103007 0.00000 -1.70322219e+00 -1.80277607e+00 -8.89309593e-01 5.07745502e+02 3.01700221e+01 2.76601424e+02 5.79422808e+00 2.47751259e+00 1.12089367e+02 -6.2962 -2.4319 -1.5282 -0.0016 -0.0014 -0.0007 6.1836 11.6551 21.4758 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 6.1491 11.6141 21.4655 22.7043 31.9551 44.1331 50.2051 58.0901 69.7839 74.9666 84.3828 94.3881 118.0865 138.2366 144.9617 159.6213 191.0237 202.6606 226.8210 229.2892 252.2822 258.8228 265.2638 280.7076 315.0626 327.5036 344.9078 355.7948 363.2723 375.6890 385.7540 398.6390 414.7297 433.3303 444.7354 474.7389 494.0949 498.2012 502.9445 518.6905 523.0573 561.9026 569.9819 574.6642 585.7850 591.1721 609.6365 614.8141 617.5931 654.8229 659.5960 673.2727 705.9466 714.8857 716.6211 750.0876 755.0844 757.8389 785.6888 801.9955 821.5736 829.2421 869.8373 882.2720 886.4122 890.0783 901.1984 925.6429 934.0217 948.3333 967.4883 969.9107 977.1957 999.3485 1003.4837 1007.4439 1017.8989 1051.4179 1099.9951 1106.6087 1121.4113 1143.7520 1156.6481 1167.4498 1184.1130 1198.0460 1200.9163 1227.0085 1231.9449 1261.4581 1269.2218 1290.0301 1308.7122 1329.3517 1368.2205 1375.5036 1391.3500 1415.8468 1420.1414 1433.9227 1448.3180 1453.3162 1491.1043 1506.6522 1535.7599 1574.3972 1584.0923 1596.3478 1619.8496 1622.5360 1637.4439 1680.5135 3123.1031 3159.4991 3163.0103 3175.8988 3183.2360 3187.3077 3192.1543 3193.5757 3215.3160 3511.8981 3522.3700 10.9036 9.1647 7.3486 8.2071 6.6448 11.8855 14.6704 8.0867 7.1075 7.4669 13.0212 7.2624 8.2987 9.3728 11.4463 12.3362 7.1710 9.0708 9.0576 4.8809 11.5064 9.7439 9.5643 12.6493 11.4562 9.3343 8.6936 8.0353 8.2017 6.0283 9.4883 6.9326 3.1941 7.4691 11.3620 5.0658 7.3635 4.5175 8.3519 2.4905 8.7529 5.9480 1.4451 4.0854 6.1683 6.8388 6.2682 1.5048 4.8354 6.9292 6.4953 7.0849 6.3875 6.3604 4.7076 7.3994 5.3424 2.6126 8.2334 2.5406 1.4525 5.4255 1.4064 1.3985 7.2635 7.1270 1.4994 1.3646 7.7438 1.3574 1.4892 4.8271 8.4721 1.3008 2.9914 10.5493 12.1477 2.5588 2.6425 2.4000 1.3137 2.3992 2.3186 1.1784 2.3147 1.7737 2.6920 4.3929 3.0152 2.2333 1.8192 2.1929 1.9186 7.9637 5.1881 10.8808 4.0527 3.5586 3.2777 2.7786 3.1294 1.9304 2.2787 2.3111 8.0897 7.1406 7.1587 5.7609 8.3973 6.3068 5.0451 7.5268 1.0904 1.0936 1.0882 1.0952 1.0931 1.0938 1.0914 1.0998 1.0948 1.0776 1.0765 0.0002 0.0007 0.0020 0.0025 0.0040 0.0136 0.0218 0.0161 0.0204 0.0247 0.0546 0.0381 0.0682 0.1055 0.1417 0.1852 0.1542 0.2195 0.2746 0.1512 0.4315 0.3846 0.3965 0.5873 0.6700 0.5899 0.6093 0.5993 0.6377 0.5013 0.8319 0.6491 0.3237 0.8263 1.3241 0.6727 1.0591 0.6606 1.2447 0.3948 1.4109 1.1065 0.2766 0.7949 1.2471 1.4082 1.3726 0.3351 1.0866 1.7506 1.6650 1.8922 1.8755 1.9152 1.4244 2.4528 1.7946 0.8841 2.9945 0.9628 0.5776 2.1981 0.6270 0.6414 3.3625 3.3267 0.7175 0.6889 3.9803 0.7192 0.8213 2.6755 4.7665 0.7654 1.7748 6.3083 7.4157 1.6666 1.8838 1.7316 0.9734 1.8492 1.8276 0.9463 1.9122 1.5000 2.2875 3.8967 2.6962 2.0938 1.7267 2.1502 1.9361 8.2917 5.7223 12.1293 4.6224 4.2030 3.8948 3.3662 3.8676 2.4023 2.9850 3.0909 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