Gaussian 09 GINC-KIMIK2125 CBGUSER 000067039 EM64L-G09RevD.01 30-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 340.19909999999976 0 1 AuxInfo=1/0/N:25,26,23,24,16,17,18,19,12,13,14,15,8,9,10,11,20,21,22,5,6,7,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(20,21)(23,24)(25,26)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.1,21.1,22.1/rA:44OOOOO1O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s1s8;s2s9;s8;s9;s10;s11;s12;s13;s14s16;s15s17;s3s5s8;s4s6s9;s1s2s7;s3;s4;s23;s24;s12;s13;s14;s15;s16;s17;s18;s19;s23;s23;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15620.inp" -scrdir="/scratch/" chk=000067039.chk nprocshared=8 mem=31GB #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 000067039 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 16 16 16 16 16 16 16 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 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 3 4 4 5 6 7 8 8 8 9 9 9 10 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 23 23 23 24 24 24 25 25 25 26 26 26 10 22 11 22 20 23 21 24 20 21 22 10 12 20 11 13 21 14 15 16 27 17 28 18 29 19 30 18 31 19 32 33 34 25 35 36 26 37 38 39 40 41 42 43 44 1.3972 1.3887 1.363 1.4024 1.3676 1.4317 1.3674 1.4317 1.2371 1.2371 1.2253 1.395 1.3949 1.4563 1.3949 1.3949 1.4562 1.3949 1.3951 1.3949 1.087 1.3949 1.0869 1.395 1.0865 1.3948 1.0866 1.3947 1.086 1.3948 1.086 1.086 1.0861 1.5138 1.0942 1.0956 1.5138 1.0954 1.0956 1.095 1.0935 1.0951 1.0934 1.095 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A72 A73 10 11 20 21 10 10 12 11 11 13 1 1 8 2 2 9 8 8 16 9 9 17 10 10 18 11 11 19 12 12 18 13 13 19 14 14 16 15 15 17 3 3 5 4 4 6 1 1 2 3 3 3 25 25 35 4 4 4 26 26 37 23 23 23 39 39 40 24 24 24 42 42 43 1 2 3 4 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 22 22 23 24 12 20 20 13 21 21 8 14 14 9 15 15 16 27 27 17 28 28 18 29 29 19 30 30 18 31 31 19 32 32 16 33 33 17 34 34 5 8 8 6 9 9 2 7 7 25 35 36 35 36 36 26 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 112.9951 114.2839 116.7919 116.7983 119.9957 120.8823 119.1221 119.9984 120.8849 119.1167 120.8823 119.1246 119.9931 120.884 119.1225 119.9935 120.0018 120.7297 119.2685 119.9998 121.8088 118.1861 120.0097 120.3739 119.6164 120.0032 120.4155 119.5813 120.0073 119.9969 119.9959 120.0031 120.0209 119.9757 119.9926 120.0036 120.0038 120.002 120.0026 119.9954 124.1288 111.4965 124.3747 124.1302 111.5053 124.3645 108.6419 126.3175 125.0407 109.012 109.6283 109.2508 110.0325 109.7016 109.2004 109.0103 109.3871 109.3486 109.8631 109.8223 109.3938 110.6237 110.9594 110.5437 108.8699 106.887 108.8444 110.9577 110.6 110.5908 108.8574 108.8577 106.8637 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 22 10 10 22 22 11 11 23 23 20 20 20 24 24 21 21 21 12 12 20 20 10 10 20 20 10 10 12 12 13 13 21 21 11 11 21 21 11 11 13 13 1 1 8 8 2 2 9 9 8 8 27 27 9 9 28 28 10 10 29 29 11 11 30 30 12 12 31 31 13 13 32 32 3 3 3 35 35 35 36 36 36 4 4 4 37 37 37 38 38 38 1 1 1 1 2 2 2 2 3 3 3 3 3 4 4 4 4 4 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 10 10 22 22 11 11 22 22 20 20 23 23 23 21 21 24 24 24 10 10 10 10 12 12 12 12 20 20 20 20 11 11 11 11 13 13 13 13 21 21 21 21 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 8 14 2 7 9 15 1 7 5 8 25 35 36 6 9 26 37 38 1 14 1 14 16 27 16 27 3 5 3 5 2 15 2 15 17 28 17 28 4 6 4 6 18 29 18 29 19 30 19 30 18 31 18 31 19 32 19 32 16 33 16 33 17 34 17 34 14 33 14 33 15 34 15 34 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 90.0729 -90.0049 179.9572 0.0056 -89.937 90.0044 -179.9577 -0.0053 0.0057 -179.9432 179.9985 59.4975 -60.1322 -0.0061 -179.9349 -179.9964 -59.8497 59.9297 179.9302 0.0086 -0.0287 -179.9502 -0.0123 -179.9127 179.9473 0.0469 59.8944 -120.0544 -120.0648 59.9864 179.9305 -0.0104 -0.013 -179.9539 0.0 179.1486 179.9445 -0.9069 149.877 -30.0515 -30.067 150.0045 -179.9176 0.018 0.0054 179.9409 -179.9197 0.0967 0.0222 -179.9614 0.002 -179.9654 179.9038 -0.0635 -0.0015 179.8127 -179.1806 0.6336 -0.0157 179.9792 -179.9518 0.0431 -0.0237 -179.9625 179.96 0.0212 0.012 -179.9829 179.9794 -0.0155 0.0133 179.9521 -179.8009 0.1379 58.8399 179.7847 -59.3563 179.0923 -59.9629 60.8961 -60.7502 60.1946 -178.9465 179.9953 59.0834 -59.0987 60.1425 -60.7694 -178.9515 -60.2237 178.8644 60.6824 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 220 264 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 44 44 44 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= 18528 NPrTT= 95866 LenC2= 15763 LenP2D= 48206. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 6.31D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 220 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00183 0.00530 0.00583 0.00629 0.00889 0.01178 0.01490 0.01732 0.01898 0.01958 0.02072 0.02096 0.02119 0.02127 0.02144 0.02156 0.02156 0.02156 0.02156 0.02157 0.02157 0.02158 0.02158 0.02160 0.02164 0.02172 0.02177 0.02945 0.03869 0.05041 0.05412 0.05547 0.05558 0.05694 0.05758 0.05820 0.05838 0.05891 0.06001 0.10879 0.11343 0.12473 0.13561 0.13652 0.14730 0.15828 0.15955 0.15978 0.15996 0.15998 0.15999 0.16000 0.16000 0.16002 0.16003 0.16008 0.16011 0.16283 0.16943 0.19356 0.21911 0.21996 0.22008 0.22265 0.22639 0.22958 0.24005 0.24484 0.24674 0.24698 0.24940 0.24960 0.25024 0.25045 0.25284 0.25671 0.25838 0.26371 0.30556 0.30977 0.32608 0.33853 0.34044 0.34170 0.34204 0.34234 0.34241 0.34255 0.34354 0.34414 0.34561 0.35118 0.35172 0.35193 0.35212 0.35260 0.35273 0.35274 0.35278 0.35529 0.36456 0.37428 0.38012 0.40595 0.42104 0.42302 0.42320 0.43979 0.44636 0.45257 0.45940 0.46269 0.46450 0.46473 0.46506 0.46531 0.46912 0.47887 0.49247 0.50737 0.51194 0.55477 0.85380 0.87852 0.93437 1.44683 RFO step: Lambda=-1.38614873D-07. 1 2 3 0.00152904 0.00000153 0.00000000 0.00000090 0.00000004 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 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 A72 A73 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 2.71158 2.62454 2.70132 2.63812 2.61065 2.83397 2.63076 2.82869 2.37705 2.36997 2.34384 2.68157 2.68454 2.83579 2.68511 2.68579 2.82226 2.66010 2.66285 2.66070 2.06883 2.66119 2.06604 2.66622 2.06745 2.66490 2.06687 2.67235 2.06863 2.67269 2.06851 2.06927 2.06909 2.87926 2.08244 2.08812 2.88106 2.08889 2.08735 2.08564 2.08971 2.08217 2.08856 2.08557 2.08450 2.04579 2.08430 2.03525 2.01985 2.05176 2.20441 2.02680 2.05447 2.14355 2.08282 2.15240 2.00925 2.12096 2.17897 1.98697 2.11701 2.12097 2.04609 2.11612 2.11921 2.05833 2.10559 2.09199 2.07198 2.11920 2.09348 2.06666 2.12302 2.08974 2.09376 2.09967 2.09020 2.09293 2.10004 2.09041 2.08946 2.10325 2.09126 2.08895 2.10290 2.16173 1.96336 2.15664 2.14669 1.94449 2.19108 1.83740 2.22214 2.22233 1.85753 1.87243 1.88498 1.95489 1.97796 1.91103 1.86274 1.88980 1.88415 1.96655 1.96565 1.89178 1.94060 1.91220 1.91939 1.89358 1.90343 1.89385 1.91350 1.94007 1.93373 1.89053 1.89073 1.89406 1.27729 -1.90017 3.14131 0.05185 -0.97358 2.19113 -2.89564 0.19381 0.01876 3.10400 -2.98549 1.20228 -0.85619 0.04998 -3.13557 3.08882 -1.07299 0.97163 3.13635 0.03285 0.01822 -3.08528 -0.02819 3.11816 3.09234 -0.04450 0.35631 -2.84144 -2.76211 0.32332 3.12801 -0.03833 -0.08785 3.02900 0.03372 -3.11847 -3.03628 0.09471 2.70017 -0.48674 -0.51685 2.57943 -3.11867 0.02926 -0.01224 3.13570 3.13286 -0.01674 0.01347 -3.13613 0.00298 -3.13400 3.13963 0.00265 -0.00426 3.13227 -3.13497 0.00156 -0.01411 3.13904 3.12097 -0.00907 0.01721 -3.13741 -3.11611 0.01246 0.01863 -3.13460 -3.12759 0.00236 -0.02174 3.13299 3.12494 -0.00352 1.05161 -3.13859 -1.05844 3.09280 -1.09739 0.98275 -1.01760 1.07539 -3.12766 -3.13099 1.06250 -1.04503 1.08021 -1.00948 -3.11701 -1.06643 3.12706 1.01953 0.00011 0.00005 0.00002 -0.00004 0.00004 0.00000 0.00011 0.00003 -0.00003 -0.00004 0.00005 -0.00001 0.00003 0.00001 0.00002 0.00004 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00006 -0.00005 0.00007 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00002 0.00000 -0.00002 0.00002 -0.00004 0.00003 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00003 0.00001 -0.00002 0.00001 0.00001 0.00009 -0.00004 -0.00005 0.00002 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00003 0.00003 0.00001 -0.00002 0.00001 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-0.00003 0.00008 -0.00007 0.00004 0.00008 0.00003 0.00015 0.00011 0.00010 0.00002 0.00006 0.00008 -0.00001 0.00003 -0.00010 -0.00019 -0.00015 0.00023 0.00025 0.00021 0.00009 0.00010 0.00006 0.00015 0.00017 0.00013 0.00027 0.00006 -0.00007 -0.00011 0.00008 -0.00022 0.00018 -0.00004 -0.00004 0.00000 0.00006 -0.00001 0.00003 0.00009 0.00005 0.00005 -0.00004 -0.00004 0.00001 0.00001 0.00002 -0.00003 0.00001 0.00003 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00010 0.00001 0.00006 0.00002 0.00002 0.00004 -0.00002 0.00001 -0.00001 0.00002 -0.00002 -0.00001 -0.00020 -0.00016 0.00019 -0.00006 -0.00008 0.00007 0.00001 0.00001 -0.00014 0.00013 0.00000 -0.00008 0.00008 -0.00022 0.00021 0.00001 0.00002 -0.00006 0.00003 -0.00003 -0.00019 0.00023 -0.00003 -0.00007 0.00010 -0.00005 -0.00007 0.00012 0.00001 -0.00004 0.00003 0.00001 0.00003 -0.00004 -0.00001 -0.00004 0.00005 0.00005 -0.00001 -0.00003 0.00010 -0.00020 0.00008 -0.00008 0.00003 0.00006 0.00027 -0.00010 -0.00016 0.00013 0.00008 0.00014 0.00008 -0.00014 -0.00025 0.00004 0.00013 -0.00003 0.00009 0.00005 -0.00027 -0.00014 -0.00004 0.00003 -0.00002 0.00013 0.00004 -0.00004 -0.00004 -0.00002 0.00000 -0.00002 0.00013 -0.00032 -0.00034 0.00040 0.00023 -0.00096 -0.00081 0.00000 0.00017 0.00021 -0.00013 -0.00036 -0.00056 -0.00038 -0.00028 -0.00023 0.00217 0.00237 0.00211 0.00006 0.00008 0.00013 0.00015 -0.00006 -0.00001 -0.00012 -0.00007 0.00102 0.00068 0.00109 0.00075 0.00030 0.00013 0.00041 0.00024 -0.00008 0.00003 -0.00018 -0.00007 0.00021 0.00026 0.00032 0.00037 -0.00004 0.00007 -0.00006 0.00005 -0.00023 -0.00022 -0.00007 -0.00006 0.00001 -0.00001 -0.00004 -0.00006 -0.00003 -0.00007 -0.00014 -0.00018 0.00001 -0.00005 -0.00011 -0.00017 -0.00004 0.00002 -0.00005 0.00001 0.00001 0.00008 0.00003 0.00009 0.00009 0.00003 0.00013 0.00007 0.00000 -0.00014 -0.00010 0.00021 0.00007 0.00011 -0.00018 -0.00032 -0.00028 0.00019 0.00025 0.00013 -0.00004 0.00002 -0.00010 0.00021 0.00027 0.00015 2.71185 2.62460 2.70125 2.63801 2.61073 2.83375 2.63094 2.82865 2.37701 2.36997 2.34390 2.68156 2.68458 2.83588 2.68517 2.68584 2.82221 2.66006 2.66286 2.66071 2.06885 2.66116 2.06605 2.66625 2.06745 2.66490 2.06688 2.67233 2.06864 2.67270 2.06852 2.06928 2.06910 2.87935 2.08245 2.08818 2.88108 2.08891 2.08739 2.08562 2.08972 2.08215 2.08859 2.08555 2.08449 2.04559 2.08414 2.03544 2.01980 2.05168 2.20447 2.02681 2.05448 2.14341 2.08295 2.15240 2.00917 2.12104 2.17875 1.98718 2.11702 2.12100 2.04603 2.11615 2.11917 2.05814 2.10582 2.09195 2.07191 2.11930 2.09343 2.06659 2.12314 2.08975 2.09372 2.09970 2.09021 2.09296 2.10000 2.09040 2.08943 2.10330 2.09131 2.08894 2.10287 2.16183 1.96316 2.15672 2.14660 1.94451 2.19114 1.83767 2.22204 2.22217 1.85765 1.87251 1.88512 1.95497 1.97781 1.91078 1.86278 1.88993 1.88412 1.96664 1.96569 1.89152 1.94047 1.91216 1.91942 1.89356 1.90356 1.89389 1.91345 1.94002 1.93371 1.89053 1.89071 1.89419 1.27698 -1.90050 -3.14148 0.05208 -0.97454 2.19033 -2.89563 0.19398 0.01897 3.10387 -2.98586 1.20172 -0.85657 0.04970 -3.13580 3.09098 -1.07063 0.97374 3.13641 0.03293 0.01835 -3.08513 -0.02825 3.11815 3.09222 -0.04457 0.35734 -2.84076 -2.76102 0.32407 3.12831 -0.03819 -0.08744 3.02924 0.03363 -3.11844 -3.03646 0.09465 2.70038 -0.48647 -0.51653 2.57980 -3.11872 0.02933 -0.01230 3.13575 3.13264 -0.01695 0.01340 -3.13619 0.00299 -3.13400 3.13958 0.00259 -0.00429 3.13220 -3.13511 0.00137 -0.01410 3.13899 3.12086 -0.00924 0.01717 -3.13739 -3.11616 0.01247 0.01865 -3.13453 -3.12756 0.00245 -0.02164 3.13302 3.12508 -0.00345 1.05161 -3.13873 -1.05855 3.09301 -1.09732 0.98286 -1.01779 1.07507 -3.12794 -3.13079 1.06276 -1.04490 1.08017 -1.00946 -3.11712 -1.06622 3.12733 1.01968 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000111 0.000019 0.006923 0.001529 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.132891e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 2 2 3 3 4 4 5 6 7 8 8 8 9 9 9 10 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 23 23 23 24 24 24 25 25 25 26 26 26 10 22 11 22 20 23 21 24 20 21 22 10 12 20 11 13 21 14 15 16 27 17 28 18 29 19 30 18 31 19 32 33 34 25 35 36 26 37 38 39 40 41 42 43 44 1.4349 1.3888 1.4295 1.396 1.3815 1.4997 1.3921 1.4969 1.2579 1.2541 1.2403 1.419 1.4206 1.5006 1.4209 1.4213 1.4935 1.4077 1.4091 1.408 1.0948 1.4082 1.0933 1.4109 1.094 1.4102 1.0937 1.4141 1.0947 1.4143 1.0946 1.095 1.0949 1.5236 1.102 1.105 1.5246 1.1054 1.1046 1.1037 1.1058 1.1018 1.1052 1.1036 1.1031 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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|-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 A72 A73 10 11 20 21 10 10 12 11 11 13 1 1 8 2 2 9 8 8 16 9 9 17 10 10 18 11 11 19 12 12 18 13 13 19 14 14 16 15 15 17 3 3 5 4 4 6 1 1 2 3 3 3 25 25 35 4 4 4 26 26 37 23 23 23 39 39 40 24 24 24 42 42 43 1 2 3 4 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 22 22 23 24 12 20 20 13 21 21 8 14 14 9 15 15 16 27 27 17 28 28 18 29 29 19 30 30 18 31 31 19 32 32 16 33 33 17 34 34 5 8 8 6 9 9 2 7 7 25 35 36 35 36 36 26 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 117.215 119.4215 116.6114 115.729 117.5574 126.3032 116.1268 117.7123 122.8163 119.3365 123.3236 115.1218 121.5219 124.8458 113.8451 121.2956 121.5227 117.2322 121.2445 121.4216 117.9339 120.6416 119.8619 118.7159 121.4211 119.9475 118.4107 121.6401 119.7334 119.9637 120.3023 119.7596 119.9162 120.3236 119.7716 119.7175 120.5076 119.8203 119.6882 120.4873 123.8578 112.4921 123.5663 122.9961 111.411 125.5397 105.2751 127.3194 127.3304 106.4284 107.2825 108.0013 112.007 113.3285 109.4939 106.727 108.2776 107.9537 112.675 112.6233 108.3911 111.1884 109.5609 109.9727 108.4943 109.0585 108.5099 109.6354 111.1576 110.7945 108.3193 108.3309 108.5216 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 22 22 10 10 22 22 11 11 23 23 20 20 20 24 24 21 21 21 12 12 20 20 10 10 20 20 10 10 12 12 13 13 21 21 11 11 21 21 11 11 13 13 1 1 8 8 2 2 9 9 8 8 27 27 9 9 28 28 10 10 29 29 11 11 30 30 12 12 31 31 13 13 32 32 3 3 3 35 35 35 36 36 36 4 4 4 37 37 37 38 38 1 1 1 1 2 2 2 2 3 3 3 3 3 4 4 4 4 4 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 10 10 22 22 11 11 22 22 20 20 23 23 23 21 21 24 24 24 10 10 10 10 12 12 12 12 20 20 20 20 11 11 11 11 13 13 13 13 21 21 21 21 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 8 14 2 7 9 15 1 7 5 8 25 35 36 6 9 26 37 38 1 14 1 14 16 27 16 27 3 5 3 5 2 15 2 15 17 28 17 28 4 6 4 6 18 29 18 29 19 30 19 30 18 31 18 31 19 32 19 32 16 33 16 33 17 34 17 34 14 33 14 33 15 34 15 34 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 73.1834 -108.8714 -180.0163 2.9707 -55.7819 125.5427 -165.9078 11.1048 1.0751 177.8463 -171.056 68.8857 -49.056 2.8638 -179.6548 176.9761 -61.4779 55.6703 179.6995 1.8821 1.0439 -176.7734 -1.6152 178.6573 177.178 -2.5495 20.4152 -162.8027 -158.2572 18.5249 179.2218 -2.196 -5.0334 173.5488 1.9318 -178.6752 -173.9663 5.4267 154.7082 -27.8879 -29.6132 147.7907 -178.6868 1.6763 -0.701 179.6621 179.4999 -0.959 0.772 -179.6869 0.1707 -179.5648 179.8873 0.1518 -0.244 179.4658 -179.6207 0.0891 -0.8084 179.8535 178.8185 -0.5197 0.9859 -179.7603 -178.54 0.7138 1.0676 -179.5995 -179.1978 0.135 -1.2454 179.5069 179.046 -0.2017 60.2528 -179.8277 -60.6444 177.2045 -62.876 56.3073 -58.3044 61.6151 -179.2016 -179.3924 60.877 -59.8755 61.8916 -57.839 -178.5916 -61.102 179.1674 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 340.19909999999976 AuxInfo=1/0/N:25,26,23,24,16,17,18,19,12,13,14,15,8,9,10,11,20,21,22,5,6,7,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(20,21)(23,24)(25,26)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.1,21.1,22.1/rA:44OOOOO1O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s1s8;s2s9;s8;s9;s10;s11;s12;s13;s14s16;s15s17;s3s5s8;s4s6s9;s1s2s7;s3;s4;s23;s24;s12;s13;s14;s15;s16;s17;s18;s19;s23;s23;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.267233 0.000000 2.909282 4.314923 0.000000 5.362635 4.094182 5.438704 0.000000 3.782299 4.835852 2.301968 4.649474 0.000000 3.862363 2.740161 3.887384 2.301866 4.133098 0.000000 2.333577 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0.86758 0.21701 0.21993 0.12143 1.17418 0.81433 0.72688 0.67336 0.92337 0.92358 0.89119 0.20115 0.20079 0.15393 0.51657 0.22147 0.51497 0.21704 0.51518 0.23087 0.51507 0.23037 0.51911 0.23975 0.51934 0.24038 0.51890 0.24069 0.51897 0.24054 0.51535 0.22972 0.51883 0.26744 0.51830 0.26131 0.51585 0.24208 0.51317 0.26603 0.51222 0.27892 0.51098 0.24145 0.51170 0.27221 0.51307 0.26527 0.51185 0.25011 -0.7943 -0.7304 -0.4491 1.1688 -119.9730 -123.1103 -158.5778 -2.8329 0.1502 -1.2764 13.9140 10.7768 -24.6908 -2.8329 0.1502 -1.2764 1.8454 -40.3758 1.5383 -14.1624 -54.3844 -59.2584 10.6698 -0.0041 17.4558 19.0960 -6706.8562 -3540.0731 -1318.4180 23.0021 -173.1855 6.1200 -32.3635 -45.8400 3.7590 -1608.2895 -1448.0677 -874.7015 48.3754 27.1690 -5.6589 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 0 340.19909999999976 AuxInfo=1/0/N:25,26,23,24,16,17,18,19,12,13,14,15,8,9,10,11,20,21,22,5,6,7,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(20,21)(23,24)(25,26)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.1,21.1,22.1/rA:44OOOOO1O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s1s8;s2s9;s8;s9;s10;s11;s12;s13;s14s16;s15s17;s3s5s8;s4s6s9;s1s2s7;s3;s4;s23;s24;s12;s13;s14;s15;s16;s17;s18;s19;s23;s23;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.213463 0.000000 2.739494 3.661391 0.000000 5.593168 4.332512 5.297395 0.000000 4.324118 5.536186 2.329621 5.921506 0.000000 4.023852 2.992033 3.235442 2.326479 4.467689 0.000000 2.357102 2.363744 3.461710 3.666516 4.346283 2.980195 0.000000 2.511929 4.407170 2.397210 6.265899 2.433414 4.790328 3.289824 0.000000 4.437342 2.526547 5.055614 2.384639 6.462076 2.445560 3.078720 6.026382 0.000000 1.434906 3.563825 2.904097 6.257447 3.730323 4.825055 2.812582 1.419024 5.516197 0.000000 3.557141 1.429477 4.785408 3.686044 6.494508 3.044396 2.870127 5.594942 1.420902 4.810724 0.000000 3.774823 5.754047 3.650726 7.339049 2.855198 6.062014 4.389095 1.420598 7.294922 2.428365 6.903213 0.000000 5.770973 3.783282 6.461314 2.775250 7.781542 3.638061 4.297139 7.391456 1.421257 6.845147 2.432522 8.618215 0.000000 2.399063 4.423606 4.290505 7.314564 4.893792 6.091567 3.680771 2.466543 6.427881 1.407662 5.590445 2.813125 7.656573 0.000000 4.382017 2.378581 5.999249 4.830953 7.799730 4.415617 4.001028 6.661217 2.466718 5.677261 1.409119 7.931649 2.814720 6.213294 0.000000 4.245785 6.332487 4.831632 8.262097 4.260521 7.116548 4.995243 2.468205 8.013883 2.814042 7.476805 1.407980 9.283112 2.443747 8.334362 0.000000 6.319940 4.241359 7.411567 4.173937 8.904036 4.846832 5.124969 8.233474 2.467789 7.485676 2.817048 9.466858 1.408242 8.128525 2.443899 9.991639 0.000000 3.709216 5.772228 5.088176 8.257369 5.108767 7.132644 4.704565 2.852142 7.636470 2.439251 6.907168 2.440747 8.854826 1.410905 7.569340 1.414148 9.385909 0.000000 5.734202 3.693108 7.213012 5.028664 8.913352 5.159303 5.007866 7.917241 2.851252 6.981244 2.440958 9.164496 2.441454 7.489495 1.410203 9.567531 1.414328 8.808571 0.000000 3.095872 4.458531 1.381499 5.651696 1.257881 3.974024 3.508757 1.500634 5.737002 2.605193 5.549873 2.479419 7.118828 3.881070 6.784561 3.797964 8.123391 4.348089 7.979632 0.000000 4.462629 3.050011 4.295946 1.392138 5.396827 1.254134 2.913879 5.471767 1.493474 5.318668 2.559206 6.698043 2.516015 6.431124 3.847547 7.616689 3.819237 7.505019 4.340359 4.888076 0.000000 1.388847 1.396034 3.030129 4.300168 4.517028 3.033867 1.240307 3.194436 3.132357 2.410529 2.439860 4.478505 4.458976 3.359265 3.488630 5.060859 5.114369 4.607826 4.723151 3.444192 3.208385 0.000000 4.086861 4.433714 1.499673 5.224932 2.770040 3.084858 4.451177 3.786604 5.312752 4.398403 5.314079 4.898819 6.624136 5.789479 6.578735 6.181736 7.681672 6.556614 7.659333 2.452270 4.322401 4.110370 0.000000 6.203897 5.333917 5.293893 1.496877 5.415371 2.741678 4.349323 6.313955 3.767592 6.633524 4.962765 7.245845 4.249244 7.781943 6.210845 8.310913 5.653779 8.557131 6.502542 5.467353 2.447031 5.067472 4.983229 0.000000 4.372751 4.266387 2.421351 5.617590 4.243041 3.330869 5.050365 4.796605 5.238711 5.056042 5.088884 6.029365 6.477003 6.390182 6.183058 7.191311 7.374992 7.344543 7.242024 3.705016 4.519817 4.414751 1.523636 5.637092 0.000000 7.501988 6.622529 6.725349 2.424598 6.563673 4.231332 5.438690 7.500612 4.795628 7.838702 6.088560 8.286955 4.919766 8.883216 7.213683 9.280606 6.252694 9.561036 7.287542 6.742340 3.716652 6.314817 6.442719 1.524593 7.146170 0.000000 4.657121 6.510890 3.927415 7.607327 2.476714 6.366069 5.055929 2.154063 7.857745 3.409568 7.614947 1.094778 9.176243 3.907599 8.735714 2.186319 10.129997 3.442398 9.936122 2.609807 7.079976 5.248243 4.929035 7.296283 6.209877 8.278273 0.000000 6.550115 4.676073 6.932264 2.411831 8.027910 3.867803 4.853852 7.915655 2.161272 7.524234 3.416805 9.093004 1.093300 8.394825 3.907918 9.831616 2.178957 9.520527 3.437667 7.517924 2.688324 5.198783 6.941436 3.772759 6.892366 4.188893 9.551645 0.000000 2.565295 4.277980 4.944764 7.562188 5.848702 6.413819 3.920952 3.444106 6.368273 2.158320 5.366720 3.906828 7.505613 1.094049 5.750994 3.445402 7.791442 2.190212 7.006954 4.759448 6.622644 3.454020 6.419642 8.216486 6.820988 9.309735 5.001051 8.335161 0.000000 4.205903 2.531152 6.134594 5.788767 8.042161 5.097097 4.363694 6.646233 3.442642 5.515008 2.156032 7.885927 3.908013 5.888715 1.093743 8.163414 3.446544 7.269455 2.191615 6.929650 4.711707 3.632117 6.851196 7.110652 6.384629 8.177275 8.768031 5.001037 5.286697 0.000000 5.340279 7.417923 5.778667 9.152372 4.901170 8.093339 5.985167 3.455271 9.032895 3.908683 8.538104 2.172626 10.280388 3.438163 9.392253 1.094674 11.004620 2.181807 10.604070 4.651507 8.589750 6.129854 7.055769 9.109537 8.132182 9.993369 2.522599 10.790358 4.357400 9.220897 0.000000 7.403614 5.335592 8.463818 4.810007 9.895121 5.768212 6.124118 9.284334 3.454850 8.547734 3.911621 10.494747 2.172300 9.156833 3.438149 11.005043 1.094610 10.392947 2.182143 9.159465 4.685831 6.185991 8.673347 6.246752 8.352009 6.638128 11.142566 2.511392 8.795552 4.358907 12.001015 0.000000 4.571507 6.551366 6.157855 9.144744 6.179900 8.117985 5.549320 3.947110 8.429294 3.429802 7.633989 3.436812 9.582677 2.172890 8.155129 2.184279 10.008136 1.095012 9.357609 5.442664 8.412293 5.455124 7.634360 9.507440 8.371418 10.454556 4.356111 10.280693 2.524157 7.772278 2.522366 10.984587 0.000000 6.497515 4.550324 8.151066 6.096100 9.909383 6.231839 5.949200 8.779859 3.946109 7.749097 3.431072 10.004623 3.437197 8.127408 2.171861 10.311337 2.184143 9.449318 1.094913 8.930576 5.434567 5.603729 8.636543 7.577454 8.139903 8.309934 10.826609 4.349409 7.527730 2.526356 11.340086 2.522481 9.910050 0.000000 4.449266 4.485422 2.108388 4.343668 2.853284 2.428287 4.212724 4.143259 4.834921 4.779813 5.119822 5.229607 6.064543 6.184009 6.468097 6.540295 7.243178 6.947316 7.414229 2.771054 3.635438 4.136863 1.101979 3.942878 2.189554 5.381084 5.203493 6.236630 6.813659 6.907096 7.398576 8.180021 8.032190 8.447559 0.000000 4.845515 5.471086 2.119962 6.124519 2.584172 4.106027 5.323789 4.048676 6.392395 4.904490 6.403500 4.918489 7.694937 6.241821 7.663710 6.254499 8.777273 6.820546 8.760959 2.642016 5.336699 5.038625 1.104985 5.685139 2.208139 7.066040 4.740066 7.964536 6.980046 7.897356 7.014722 9.762196 7.898593 9.734491 1.802233 0.000000 6.532391 5.588986 5.277795 2.121413 5.535701 2.705004 4.968157 6.666923 4.095987 7.046232 5.265017 7.664202 4.591196 8.291884 6.517546 8.824466 5.984294 9.110252 6.822310 5.631275 2.722063 5.481939 4.666632 1.105394 5.172970 2.201282 7.659608 4.112749 8.742446 7.404061 9.644063 6.570738 10.106646 7.893139 3.600977 5.325267 0.000000 5.615849 5.135969 4.578161 2.116614 4.413781 2.657123 3.815374 5.392334 4.061054 5.851971 5.040356 6.235573 4.812693 7.004081 6.373459 7.327219 6.193183 7.674246 6.866548 4.548751 2.674424 4.607429 4.405317 1.104576 5.308761 2.200015 6.233249 4.527191 7.543183 7.165832 8.088293 6.898338 8.643325 7.953997 3.393604 5.025339 1.792327 0.000000 4.389042 4.584330 2.676950 6.588623 4.587799 4.267902 5.548557 4.845289 5.967619 5.026501 5.584023 6.021147 7.234779 6.259371 6.545812 7.090213 8.008803 7.189779 7.700021 3.937855 5.414422 4.744744 2.180627 6.676866 1.103672 8.192338 6.253452 7.754231 6.656720 6.566865 8.016386 9.014203 8.171337 8.518842 3.107654 2.561534 6.260674 6.290107 0.000000 5.455437 5.151539 3.394968 5.918856 4.893278 3.786263 5.939634 5.785790 5.761701 6.132515 5.790211 6.963015 6.874648 7.481013 6.867076 8.181383 7.809911 8.406520 7.800329 4.572226 4.952162 5.390273 2.161607 5.797074 1.105827 7.253589 7.033534 7.170118 7.922620 7.149019 9.087118 8.715863 9.445020 8.698364 2.545634 2.558464 5.140070 5.592961 1.793109 0.000000 3.964923 3.383765 2.661315 4.971808 4.715052 2.696420 4.495858 4.913584 4.279350 4.907552 4.082748 6.260954 5.490276 6.206346 5.135023 7.331153 6.319431 7.306983 6.161993 4.006719 3.754867 3.789663 2.163878 5.254825 1.101835 6.771991 6.587695 5.979296 6.494565 5.380350 8.338551 7.298892 8.299261 7.052797 2.508389 3.109248 4.860818 5.058466 1.796192 1.791794 0.000000 8.125136 7.439106 7.050770 3.396608 6.577728 4.870441 6.147558 7.818232 5.779632 8.332598 7.031629 8.489816 5.988582 9.407982 8.215727 9.545417 7.337427 9.975727 8.352271 6.956469 4.576560 7.034117 6.650906 2.162946 7.474520 1.105219 8.337908 5.263029 9.933526 9.151285 10.181828 7.727378 10.893064 9.386563 5.562574 7.121089 2.552581 2.546338 8.527824 7.498679 7.250244 0.000000 8.158384 7.018350 7.464540 2.686700 7.514750 4.674142 6.114544 8.395288 4.912290 8.635351 6.296340 9.260512 4.747691 9.682053 7.298903 10.244043 6.006873 10.445258 7.179010 7.624563 4.018398 6.906894 7.098713 2.181057 7.618829 1.103635 9.296686 3.845750 10.027943 8.324803 10.994672 6.235974 11.327525 8.151764 6.041399 7.776516 2.549542 3.116050 8.686674 7.638461 7.158983 1.790612 0.000000 7.436208 6.652633 6.981732 2.672659 6.729269 4.638406 5.212397 7.418578 4.871453 7.684923 6.098050 8.114295 4.950089 8.597759 7.158333 8.982481 6.202737 9.213885 7.208597 6.859787 3.976120 6.226122 6.925104 2.176059 7.705597 1.103069 8.159641 4.274571 8.993400 8.101599 9.655921 6.568402 10.037862 8.198206 5.916075 7.571115 3.113389 2.546040 8.701587 7.945004 7.287159 1.790284 1.791146 0.000000 0.2764803 0.1425249 0.1189918 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= 283 283 285 286 286 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 18528 NPrTT= 95866 LenC2= 15695 LenP2D= 47980. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 6.73D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 287 288 288 288 288 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1259.22236864298 -1258.96963228695 0.252736356027 -1259.57357896023 -0.603946673279 -1259.62807106201 -0.054492101775 -1259.78196923817 -0.153898176160 -1259.80250672020 -0.020537482037 -1259.80645490340 -0.003948183199 -1259.80682352560 -0.000368622197 -1259.80688357926 -0.000060053661 -1259.80688997156 -0.000006392297 -1259.80712749553 -0.000237523970 -1259.80712751369 -0.000000018164 -1259.80712792273 -0.000000409044 -1259.80712808340 -0.000000160666 -1259.80712812677 -0.000000043371 -1259.80712813067 -0.000000003901 -1259.80712813073 -0.000000000061 -1259.80712813081 -0.000000000075 -1259.80712813079 0.000000000022 -1259.80712813 19 1.255598766748e+03 -7.697785631102e+03 2.806756744851e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=979471464. IVT= 285630 IEndB= 285630 NGot= 4160749568 MDV= 3194376993 LenX= 3194376993 LenY= 3194288936 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= 43956 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.12499480e-01 -2.87348067e-01 -1.76677896e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 8 8 8 8 8 8 8 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 1 1 1 1 1 1 1 -0.022281946 0.000657204 0.014436824 0.049310989 0.003287207 0.016740779 0.013212812 -0.018444903 0.009057384 -0.015371081 -0.013146342 -0.013290492 -0.009553864 0.018440491 -0.021113900 0.019637092 0.018499611 0.017191203 -0.001635793 -0.004714058 -0.023272713 0.001867831 -0.002241659 0.003942313 -0.004349052 0.006062128 -0.005526240 0.021257014 -0.009243083 -0.006826706 -0.031957790 -0.014764366 -0.007630974 0.007276897 0.001757276 -0.008028081 -0.015161862 -0.004682233 -0.005474565 -0.004323803 -0.009326651 0.006740478 0.004160545 -0.008905802 0.004812166 0.009270076 0.000745902 -0.006999432 -0.010419366 -0.000214426 -0.004222055 0.004326364 -0.007996151 0.000095675 -0.002968331 -0.009041959 0.000833804 -0.004367572 0.002611077 0.007026995 -0.000661732 -0.004385854 0.000185136 -0.004306209 0.004415531 0.019595440 -0.013830073 0.026599187 0.008396583 0.007664500 0.027533458 -0.004101640 0.004373456 -0.008036851 0.004948547 -0.005497349 -0.006754053 -0.004874831 -0.001041597 0.005657207 -0.001586530 0.002584757 0.006434160 -0.001306649 -0.004154177 -0.003441005 0.003339118 0.005369847 -0.002322692 0.002430320 0.004928805 -0.000087646 -0.003559008 -0.005491429 -0.000921564 -0.002530616 0.002261994 -0.005642861 -0.000110183 -0.001467771 -0.006015498 0.000207227 -0.006485660 -0.000743654 -0.004474432 0.001659162 0.004656111 -0.007002704 0.001286195 0.002820985 0.007936092 0.007457585 -0.000039304 0.003218491 0.006246486 0.002134059 0.002108541 -0.003228712 0.005784904 0.000314681 -0.004514449 -0.003152156 0.002762841 0.002426753 0.005986922 0.000209055 -0.006649488 0.001782834 0.000663081 0.003139945 -0.001601484 -0.005261024 0.049310989 0.010133901 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1259.83742143693 -1259.83743967464 -0.000018237713 -1259.83743876283 0.000000911810 -1259.83743987679 -0.000001113956 -1259.83743991790 -0.000000041112 -1259.83743993750 -0.000000019605 -1259.83743993804 -0.000000000533 -1259.83743993813 -0.000000000089 -1259.83743993812 0.000000000001 -1259.83743994 9 1.253987904038e+03 -7.660727431374e+03 2.789539236178e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=979471464. IVT= 285630 IEndB= 285630 NGot= 4160749568 MDV= 3194376993 LenX= 3194376993 LenY= 3194288936 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= 43956 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.829935 -18.826115 -18.807959 -18.795346 -18.775404 -18.761981 -18.750417 -10.086161 -10.035609 -10.024457 -9.993723 -9.987468 -9.957905 -9.944818 -9.938266 -9.938028 -9.931100 -9.928529 -9.927997 -9.926411 -9.925242 -9.923908 -9.921392 -9.920216 -9.896571 -9.875082 -1.061087 -1.011089 -0.999426 -0.987926 -0.958277 -0.932647 -0.919886 -0.804533 -0.796105 -0.724494 -0.717192 -0.712021 -0.695636 -0.691473 -0.682272 -0.630110 -0.605758 -0.593630 -0.576216 -0.564750 -0.554378 -0.540447 -0.526004 -0.505075 -0.496457 -0.479742 -0.465108 -0.452697 -0.444663 -0.441583 -0.434591 -0.433647 -0.425794 -0.418842 -0.412850 -0.407004 -0.399572 -0.396936 -0.391650 -0.387360 -0.381857 -0.366772 -0.361792 -0.355883 -0.352683 -0.350130 -0.346137 -0.340602 -0.336743 -0.331485 -0.329232 -0.326184 -0.321346 -0.319285 -0.305211 -0.301764 -0.295704 -0.288533 -0.271196 -0.258546 -0.256104 -0.247684 -0.245669 -0.242653 -0.237866 -0.232240 -0.229865 -0.220858 -0.090290 -0.083647 -0.060118 -0.050978 -0.032469 -0.013539 -0.001648 0.027066 0.050217 0.066751 0.080242 0.083070 0.086384 0.092028 0.096999 0.106472 0.116190 0.122495 0.122906 0.125810 0.129322 0.131073 0.136859 0.145516 0.149972 0.154057 0.157816 0.160956 0.168685 0.174089 0.178592 0.182389 0.187182 0.192314 0.196340 0.197883 0.199447 0.202335 0.210247 0.215660 0.223779 0.229628 0.238531 0.244812 0.251943 0.255338 0.256354 0.260744 0.265774 0.267360 0.269262 0.272798 0.277805 0.285529 0.287702 0.291524 0.299679 0.301510 0.303039 0.306424 0.313384 0.324866 0.330103 0.334740 0.338741 0.340035 0.344196 0.354759 0.355791 0.359724 0.362747 0.365441 0.371179 0.373902 0.382625 0.385061 0.387404 0.391464 0.393987 0.402173 0.418800 0.422136 0.430693 0.432874 0.441462 0.446577 0.448587 0.454570 0.456945 0.463641 0.468468 0.471357 0.483475 0.492538 0.494921 0.516873 0.521881 0.536016 0.544115 0.551637 0.583798 0.593792 0.598191 0.602873 0.606367 0.613048 0.631914 0.637807 0.653929 0.677265 0.679605 0.684768 0.699116 0.703750 0.714120 0.725705 0.765768 0.783469 0.787689 0.798130 0.808490 0.812126 0.833746 0.850243 0.864374 0.871589 0.875720 0.882090 0.895898 0.896707 0.905086 0.916423 0.918906 0.929746 0.941493 0.954861 0.968020 0.973227 0.980620 1.001342 1.013446 1.020081 1.028979 1.029477 1.063200 1.067030 1.081134 1.082892 1.088071 1.091435 1.099223 1.116737 1.119122 1.133806 1.158824 1.167198 1.178082 1.197150 1.208101 1.221528 1.245920 1.261903 1.266732 1.301491 1.306535 1.356472 1.370880 1.453408 1.458089 1.657383 1.683179 1.698090 1.741761 1.765468 1.794194 1.847950 22.255049 22.301339 22.343648 22.488868 22.490113 22.499496 22.514420 22.551229 22.562021 22.565401 22.574495 22.617763 22.639141 22.650986 22.656180 22.665462 22.670441 22.756919 22.763207 41.501768 41.511043 41.523587 41.526028 41.544369 41.571547 41.594182 29.114732 29.114677 29.115518 29.115246 29.116411 29.115861 29.117178 15.959260 15.955528 15.955652 15.956025 15.955919 15.959703 15.952885 15.959397 15.953000 15.955928 15.954287 15.954157 15.955929 15.955639 15.954135 15.954263 15.955692 15.956537 15.956390 2.454658 2.482391 2.484938 2.660705 2.839551 2.816849 2.809517 1.567921 1.574954 1.607016 1.726717 1.679526 1.584985 1.741685 1.595382 1.852630 1.682761 1.638523 1.513466 1.708348 1.552548 1.546728 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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 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 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 44 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 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 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|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|44 H 1S|2S 1.13232 0.85933 0.94784 0.90280 0.96479 1.28554 1.19010 0.14831 0.44352 0.38334 1.13231 0.85935 0.94658 0.89872 0.98606 1.29515 1.16178 0.17539 0.45385 0.35422 1.13241 0.85924 0.95187 0.90633 1.16730 1.14356 1.10272 0.36486 0.34583 0.29206 1.13241 0.85926 0.95118 0.90330 1.21110 1.07263 1.12995 0.42144 0.27385 0.31983 1.13253 0.85916 0.97449 0.86076 1.10585 1.11578 1.15385 0.40024 0.26994 0.38730 1.13249 0.85914 0.96990 0.88024 1.04226 1.20683 1.13588 0.26869 0.38077 0.36758 1.13254 0.85911 0.97827 0.85568 1.27738 1.05565 1.04706 0.39112 0.37075 0.23481 1.17432 0.81383 0.75255 0.46810 0.88107 0.88767 0.84746 0.00302 -0.08270 0.12189 1.17430 0.81385 0.75263 0.45470 0.91402 0.87088 0.83695 -0.12073 -0.01292 0.15540 1.17444 0.81382 0.77086 0.35452 0.77314 0.96192 0.78990 0.03997 -0.07000 0.10207 1.17445 0.81383 0.77103 0.34885 0.73866 0.93859 0.84810 -0.00911 0.01064 0.12484 1.17441 0.81398 0.75595 0.57131 0.85483 0.96013 0.78798 0.12662 0.12340 0.17107 1.17440 0.81398 0.75587 0.57064 0.90237 0.91153 0.79077 0.07325 0.12792 0.20079 1.17437 0.81406 0.75410 0.53992 0.87758 0.92844 0.81789 0.09941 0.14364 0.19068 1.17437 0.81405 0.75369 0.54950 0.92214 0.88938 0.81203 0.06006 0.15290 0.22608 1.17440 0.81415 0.75497 0.53352 0.88379 0.90912 0.81726 0.17714 -0.04229 0.21062 1.17440 0.81415 0.75453 0.53164 0.93384 0.88085 0.79586 0.15202 0.01937 0.17964 1.17443 0.81414 0.75907 0.52320 0.86021 0.93992 0.79780 0.08380 0.08833 0.16347 1.17443 0.81415 0.75900 0.52431 0.90551 0.90519 0.78764 0.01270 0.13608 0.18353 1.17457 0.81380 0.80073 0.24470 0.76739 0.90853 0.78331 0.14536 0.07681 0.10010 1.17457 0.81380 0.80176 0.24358 0.80321 0.87614 0.77748 0.12432 0.08496 0.09404 1.17452 0.81429 0.80724 0.13077 0.81000 0.79458 0.83683 0.12370 0.12584 0.11139 1.17445 0.81418 0.75270 0.60815 0.93559 0.73357 0.90348 0.13393 0.07563 0.08595 1.17444 0.81421 0.75122 0.60235 0.93487 0.72020 0.91831 0.14485 0.06446 0.09783 1.17421 0.81435 0.72606 0.68972 0.92603 0.92642 0.87017 0.21132 0.20750 0.14079 1.17421 0.81436 0.72610 0.68356 0.91158 0.92588 0.88407 0.19016 0.21103 0.15252 0.50929 0.21526 0.51140 0.21857 0.51060 0.23384 0.51000 0.22465 0.51469 0.24786 0.51465 0.24796 0.51474 0.24858 0.51459 0.24643 0.51163 0.23738 0.51336 0.26496 0.51333 0.26180 0.51133 0.24491 0.50921 0.27121 0.50790 0.29201 0.50661 0.23135 0.50700 0.27856 0.50908 0.26682 0.50820 0.25484 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 44 O O O O O O O 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 H H H H H H H -0.257893 -0.263412 -0.266185 -0.274939 -0.259881 -0.243795 -0.202379 0.132781 0.160914 0.289355 0.240128 -0.339680 -0.321525 -0.340079 -0.354194 -0.232685 -0.236316 -0.204374 -0.202525 0.184686 0.206142 0.270837 -0.217607 -0.222738 -0.686581 -0.673470 0.275445 0.270036 0.255555 0.265349 0.237447 0.237398 0.236687 0.238977 0.250989 0.221685 0.224876 0.243759 0.219580 0.200092 0.262034 0.214447 0.224100 0.236961 0.00000 -1.01350895e+00 -6.81867985e-01 -1.63591892e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.5761 -1.7331 -0.4158 3.1325 -124.1244 -131.3962 -150.3320 -8.8390 -3.5406 -1.2153 11.1598 3.8880 -15.0478 -8.8390 -3.5406 -1.2153 -54.2017 -91.2853 -2.2071 -50.4257 -86.6085 -40.3705 -2.5233 -1.4393 7.9318 48.2245 -7071.2566 -3146.9451 -1737.9746 47.3493 -66.0472 -69.6727 112.1847 197.2822 145.7731 -1708.3816 -1568.3750 -777.8707 72.0532 55.7886 5.7350 0 -1259.8374399 6.772E-9 2.992E-5 8.2970395,2.8906583,-11.1876978,-6.5716071,-2.6323263,-0.9035502 C01 [X(C19H18O7)] -1.013509 -0.681868 -0.1635919 @ -0.000025887 -0.000043943 0.000055561 0.000011311 0.000076242 -0.000019590 0.000008138 0.000024590 0.000016296 -0.000028054 0.000016143 -0.000095912 -0.000002580 -0.000025924 0.000011251 -0.000025822 -0.000008390 -0.000031396 -0.000014086 0.000023635 -0.000046762 -0.000039043 -0.000002121 0.000030530 0.000016876 0.000051288 -0.000000648 0.000104722 0.000042541 -0.000091771 0.000002918 -0.000054290 -0.000005651 0.000022752 -0.000000767 -0.000016349 -0.000057367 -0.000019207 0.000002632 -0.000007184 -0.000017629 0.000018907 0.000001464 -0.000019358 0.000004894 -0.000002026 -0.000003922 -0.000001478 0.000012118 -0.000000082 -0.000002426 0.000009191 0.000005155 -0.000017179 -0.000004794 0.000002753 -0.000003198 0.000009348 0.000028935 -0.000066710 0.000077295 -0.000059387 0.000119021 -0.000040155 -0.000040477 0.000103051 -0.000011896 -0.000068775 0.000005975 -0.000039566 0.000017200 -0.000005437 -0.000020634 -0.000003224 0.000022524 -0.000015345 -0.000008882 0.000001869 -0.000001621 0.000004952 -0.000002884 0.000012734 0.000003729 0.000001419 -0.000005537 0.000004901 -0.000002103 0.000007247 0.000003197 -0.000000617 0.000000441 0.000006190 -0.000003887 -0.000002237 -0.000007299 0.000011798 -0.000000425 0.000000026 0.000001475 -0.000002319 -0.000003076 0.000001330 0.000008709 0.000023903 -0.000004271 -0.000006666 0.000017865 0.000001800 0.000022909 0.000002960 0.000005907 0.000005402 0.000002498 0.000002011 0.000009824 0.000010804 -0.000008184 0.000004328 -0.000000359 0.000002538 0.000004854 0.000010539 -0.000000341 -0.000004144 0.000001565 -0.000003198 0.000003228 0.000002438 0.000006095 0.000001579 0.000003063 0.000003106 340.19909999999976 AuxInfo=1/0/N:25,26,23,24,16,17,18,19,12,13,14,15,8,9,10,11,20,21,22,5,6,7,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(20,21)(23,24)(25,26)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.1,21.1,22.1/rA:44OOOOO1O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s1s8;s2s9;s8;s9;s10;s11;s12;s13;s14s16;s15s17;s3s5s8;s4s6s9;s1s2s7;s3;s4;s23;s24;s12;s13;s14;s15;s16;s17;s18;s19;s23;s23;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2125 CBGUSER 000067039 EM64L-G09RevD.01 30-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C19H18O7)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 340.19909999999976 0 1 AuxInfo=1/0/N:25,26,23,24,16,17,18,19,12,13,14,15,8,9,10,11,20,21,22,5,6,7,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(20,21)(23,24)(25,26)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.1,21.1,22.1/rA:44OOOOO1O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s1s8;s2s9;s8;s9;s10;s11;s12;s13;s14s16;s15s17;s3s5s8;s4s6s9;s1s2s7;s3;s4;s23;s24;s12;s13;s14;s15;s16;s17;s18;s19;s23;s23;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17674.inp" -scrdir="/scratch/" chk=000067039-Freq.chk nprocshared=8 mem=31GB #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 000067039 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 16 16 16 16 16 16 16 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 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000148 0.000043 0.075774 0.026117 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.232271e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2357.3628590010 296 696 296 94 94 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 44 44 44 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 0 340.19909999999976 AuxInfo=1/0/N:25,26,23,24,16,17,18,19,12,13,14,15,8,9,10,11,20,21,22,5,6,7,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(20,21)(23,24)(25,26)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.1,21.1,22.1/rA:44OOOOO1O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s1s8;s2s9;s8;s9;s10;s11;s12;s13;s14s16;s15s17;s3s5s8;s4s6s9;s1s2s7;s3;s4;s23;s24;s12;s13;s14;s15;s16;s17;s18;s19;s23;s23;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.213462 0.000000 2.739495 3.661391 0.000000 5.593167 4.332512 5.297395 0.000000 4.324118 5.536186 2.329620 5.921505 0.000000 4.023852 2.992033 3.235442 2.326479 4.467689 0.000000 2.357102 2.363743 3.461711 3.666515 4.346282 2.980195 0.000000 2.511929 4.407170 2.397210 6.265899 2.433414 4.790328 3.289824 0.000000 4.437342 2.526547 5.055615 2.384639 6.462076 2.445560 3.078720 6.026383 0.000000 1.434905 3.563824 2.904097 6.257447 3.730323 4.825055 2.812582 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7.915655 2.161272 7.524234 3.416806 9.093004 1.093301 8.394825 3.907918 9.831616 2.178957 9.520527 3.437667 7.517924 2.688325 5.198784 6.941436 3.772760 6.892365 4.188893 9.551646 0.000000 2.565295 4.277980 4.944765 7.562187 5.848701 6.413819 3.920951 3.444106 6.368273 2.158320 5.366720 3.906828 7.505612 1.094049 5.750994 3.445402 7.791442 2.190211 7.006954 4.759447 6.622643 3.454020 6.419642 8.216485 6.820988 9.309735 5.001051 8.335161 0.000000 4.205903 2.531153 6.134595 5.788767 8.042161 5.097097 4.363695 6.646233 3.442643 5.515008 2.156032 7.885928 3.908013 5.888715 1.093744 8.163414 3.446544 7.269455 2.191616 6.929650 4.711708 3.632118 6.851196 7.110653 6.384629 8.177276 8.768031 5.001038 5.286697 0.000000 5.340279 7.417923 5.778667 9.152371 4.901170 8.093339 5.985168 3.455271 9.032896 3.908683 8.538104 2.172626 10.280388 3.438164 9.392253 1.094674 11.004620 2.181808 10.604071 4.651507 8.589750 6.129854 7.055769 9.109536 8.132182 9.993370 2.522599 10.790359 4.357400 9.220897 0.000000 7.403613 5.335592 8.463819 4.810007 9.895121 5.768211 6.124117 9.284334 3.454849 8.547733 3.911621 10.494747 2.172299 9.156832 3.438149 11.005042 1.094609 10.392947 2.182143 9.159465 4.685831 6.185991 8.673346 6.246752 8.352009 6.638128 11.142566 2.511392 8.795552 4.358908 12.001015 0.000000 4.571507 6.551365 6.157854 9.144744 6.179899 8.117984 5.549320 3.947110 8.429294 3.429802 7.633989 3.436812 9.582677 2.172890 8.155129 2.184278 10.008136 1.095012 9.357609 5.442663 8.412292 5.455124 7.634360 9.507439 8.371417 10.454556 4.356111 10.280693 2.524157 7.772278 2.522366 10.984587 0.000000 6.497515 4.550324 8.151067 6.096101 9.909383 6.231839 5.949200 8.779860 3.946110 7.749098 3.431073 10.004623 3.437198 8.127409 2.171861 10.311337 2.184143 9.449318 1.094914 8.930576 5.434568 5.603730 8.636544 7.577455 8.139903 8.309935 10.826610 4.349409 7.527731 2.526356 11.340087 2.522482 9.910050 0.000000 4.449265 4.485421 2.108388 4.343669 2.853284 2.428288 4.212724 4.143259 4.834921 4.779813 5.119822 5.229606 6.064543 6.184009 6.468097 6.540295 7.243178 6.947315 7.414229 2.771053 3.635438 4.136863 1.101979 3.942878 2.189553 5.381085 5.203493 6.236630 6.813659 6.907096 7.398576 8.180021 8.032189 8.447559 0.000000 4.845516 5.471087 2.119962 6.124519 2.584173 4.106028 5.323790 4.048676 6.392396 4.904491 6.403500 4.918489 7.694937 6.241821 7.663711 6.254499 8.777274 6.820546 8.760960 2.642016 5.336699 5.038625 1.104986 5.685139 2.208139 7.066040 4.740066 7.964537 6.980047 7.897356 7.014722 9.762196 7.898593 9.734492 1.802232 0.000000 6.532391 5.588986 5.277796 2.121413 5.535701 2.705005 4.968157 6.666923 4.095987 7.046232 5.265017 7.664202 4.591196 8.291885 6.517546 8.824467 5.984294 9.110253 6.822310 5.631276 2.722063 5.481939 4.666632 1.105394 5.172970 2.201281 7.659609 4.112749 8.742446 7.404062 9.644063 6.570738 10.106646 7.893140 3.600978 5.325267 0.000000 5.615849 5.135969 4.578161 2.116613 4.413780 2.657123 3.815375 5.392334 4.061054 5.851971 5.040356 6.235573 4.812692 7.004081 6.373459 7.327219 6.193184 7.674246 6.866548 4.548751 2.674423 4.607429 4.405317 1.104576 5.308760 2.200015 6.233249 4.527191 7.543182 7.165832 8.088293 6.898338 8.643324 7.953997 3.393604 5.025338 1.792327 0.000000 4.389042 4.584330 2.676950 6.588623 4.587799 4.267902 5.548557 4.845289 5.967619 5.026501 5.584023 6.021147 7.234779 6.259371 6.545813 7.090213 8.008804 7.189778 7.700021 3.937855 5.414422 4.744744 2.180627 6.676866 1.103673 8.192338 6.253451 7.754232 6.656720 6.566865 8.016386 9.014203 8.171337 8.518843 3.107653 2.561534 6.260674 6.290107 0.000000 5.455438 5.151539 3.394968 5.918856 4.893279 3.786264 5.939635 5.785791 5.761702 6.132515 5.790212 6.963016 6.874648 7.481014 6.867077 8.181384 7.809911 8.406521 7.800329 4.572226 4.952162 5.390273 2.161607 5.797074 1.105828 7.253589 7.033535 7.170118 7.922620 7.149020 9.087119 8.715863 9.445021 8.698365 2.545634 2.558464 5.140070 5.592961 1.793109 0.000000 3.964923 3.383766 2.661315 4.971809 4.715052 2.696420 4.495859 4.913584 4.279351 4.907552 4.082749 6.260954 5.490277 6.206347 5.135024 7.331153 6.319432 7.306983 6.161994 4.006719 3.754868 3.789663 2.163878 5.254825 1.101834 6.771991 6.587695 5.979297 6.494565 5.380351 8.338551 7.298893 8.299261 7.052798 2.508388 3.109248 4.860819 5.058466 1.796191 1.791793 0.000000 8.125136 7.439107 7.050770 3.396609 6.577727 4.870441 6.147559 7.818232 5.779633 8.332598 7.031629 8.489816 5.988582 9.407982 8.215727 9.545416 7.337427 9.975727 8.352271 6.956469 4.576560 7.034117 6.650906 2.162946 7.474520 1.105219 8.337908 5.263029 9.933526 9.151285 10.181827 7.727378 10.893063 9.386564 5.562575 7.121089 2.552582 2.546338 8.527824 7.498679 7.250244 0.000000 8.158383 7.018351 7.464540 2.686701 7.514749 4.674142 6.114544 8.395288 4.912290 8.635351 6.296340 9.260512 4.747692 9.682053 7.298902 10.244043 6.006874 10.445258 7.179011 7.624563 4.018397 6.906894 7.098713 2.181057 7.618829 1.103635 9.296686 3.845750 10.027942 8.324804 10.994672 6.235974 11.327525 8.151765 6.041400 7.776516 2.549542 3.116050 8.686674 7.638461 7.158984 1.790612 0.000000 7.436207 6.652633 6.981733 2.672659 6.729268 4.638406 5.212397 7.418578 4.871453 7.684924 6.098050 8.114295 4.950090 8.597759 7.158333 8.982480 6.202738 9.213885 7.208597 6.859787 3.976120 6.226122 6.925104 2.176059 7.705596 1.103069 8.159642 4.274571 8.993400 8.101600 9.655921 6.568402 10.037862 8.198207 5.916076 7.571115 3.113389 2.546040 8.701587 7.945004 7.287159 1.790284 1.791146 0.000000 C19H18O7 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 0 340.19909999999976 AuxInfo=1/0/N:25,26,23,24,16,17,18,19,12,13,14,15,8,9,10,11,20,21,22,5,6,7,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(20,21)(23,24)(25,26)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.1,21.1,22.1/rA:44OOOOO1O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s1s8;s2s9;s8;s9;s10;s11;s12;s13;s14s16;s15s17;s3s5s8;s4s6s9;s1s2s7;s3;s4;s23;s24;s12;s13;s14;s15;s16;s17;s18;s19;s23;s23;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2764803 0.1425249 0.1189918 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= 18528 NPrTT= 95866 LenC2= 15695 LenP2D= 47980. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 6.73D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 281 281 281 282 283 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1259.27568522007 -1258.95598703814 0.319698181929 -1259.58385549739 -0.627868459241 -1259.67597219291 -0.092116695520 -1259.82007429063 -0.144102097727 -1259.83351649825 -0.013442207617 -1259.83682364671 -0.003307148464 -1259.83728342705 -0.000459780339 -1259.83734770274 -0.000064275683 -1259.83735690047 -0.000009197737 -1259.83736257666 -0.000005676190 -1259.83736222134 0.000000355325 -1259.83736305207 -0.000000830732 -1259.83736317180 -0.000000119729 -1259.83736322938 -0.000000057580 -1259.83736323364 -0.000000004259 -1259.83736323384 -0.000000000198 -1259.83736323389 -0.000000000053 -1259.83736323388 0.000000000003 -1259.83736323 19 1.253988280009e+03 -7.660728232889e+03 2.789539730645e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=979471952. IVT= 286118 IEndB= 286118 NGot= 4160749568 MDV= 3194376505 LenX= 3194376505 LenY= 3194288448 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= 43956 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 4160748828 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=979198959. 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= 43956 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.90D-14 1.00D-09 XBig12= 4.96D+02 7.64D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.90D-14 1.00D-09 XBig12= 1.91D+02 2.47D+00. 132 vectors produced by pass 2 Test12= 1.90D-14 1.00D-09 XBig12= 8.73D-01 1.03D-01. 132 vectors produced by pass 3 Test12= 1.90D-14 1.00D-09 XBig12= 4.57D-04 1.28D-03. 99 vectors produced by pass 4 Test12= 1.90D-14 1.00D-09 XBig12= 1.00D-07 2.37D-05. 16 vectors produced by pass 5 Test12= 1.90D-14 1.00D-09 XBig12= 7.94D-12 2.18D-07. 3 vectors produced by pass 6 Test12= 1.90D-14 1.00D-09 XBig12= 2.31D-15 5.61D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 646 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 232.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 277.940 10.261 253.435 -21.132 -4.235 164.760 456.198 31.186 492.598 -23.332 -31.027 302.009 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4069.700S 2017-05-30T12:51:14.000+02:00 -18.82992 -18.82612 -18.80795 -18.79534 -18.77540 -18.76195 -18.75042 -10.08615 -10.03559 -10.02446 -9.99372 -9.98747 -9.95790 -9.94481 -9.93827 -9.93803 -9.93109 -9.92851 -9.92799 -9.92642 -9.92523 -9.92392 -9.92140 -9.92022 -9.89657 -9.87508 -1.06108 -1.01108 -0.99942 -0.98792 -0.95828 -0.93264 -0.91989 -0.80453 -0.79611 -0.72449 -0.71719 -0.71202 -0.69563 -0.69147 -0.68227 -0.63011 -0.60575 -0.59363 -0.57621 -0.56475 -0.55438 -0.54045 -0.52600 -0.50507 -0.49646 -0.47974 -0.46511 -0.45269 -0.44466 -0.44158 -0.43459 -0.43364 -0.42579 -0.41884 -0.41285 -0.40700 -0.39957 -0.39694 -0.39165 -0.38735 -0.38185 -0.36677 -0.36179 -0.35588 -0.35268 -0.35013 -0.34613 -0.34060 -0.33675 -0.33149 -0.32923 -0.32618 -0.32135 -0.31928 -0.30521 -0.30176 -0.29570 -0.28853 -0.27120 -0.25854 -0.25610 -0.24768 -0.24567 -0.24265 -0.23786 -0.23224 -0.22985 -0.22086 -0.09028 -0.08365 -0.06012 -0.05098 -0.03246 -0.01352 -0.00165 0.02707 0.05023 0.06675 0.08024 0.08309 0.08639 0.09204 0.09701 0.10648 0.11619 0.12249 0.12292 0.12581 0.12932 0.13107 0.13686 0.14552 0.14997 0.15406 0.15782 0.16097 0.16868 0.17409 0.17859 0.18239 0.18718 0.19232 0.19636 0.19790 0.19945 0.20234 0.21025 0.21567 0.22377 0.22964 0.23855 0.24481 0.25195 0.25533 0.25636 0.26077 0.26578 0.26744 0.26930 0.27279 0.27781 0.28553 0.28769 0.29150 0.29971 0.30152 0.30305 0.30644 0.31340 0.32488 0.33008 0.33474 0.33873 0.34004 0.34421 0.35480 0.35580 0.35977 0.36275 0.36541 0.37119 0.37389 0.38261 0.38506 0.38740 0.39148 0.39398 0.40218 0.41881 0.42214 0.43068 0.43290 0.44144 0.44657 0.44859 0.45458 0.45698 0.46365 0.46850 0.47138 0.48349 0.49258 0.49495 0.51683 0.52191 0.53604 0.54413 0.55162 0.58380 0.59379 0.59818 0.60290 0.60637 0.61304 0.63195 0.63782 0.65390 0.67727 0.67964 0.68476 0.69909 0.70374 0.71410 0.72573 0.76580 0.78346 0.78773 0.79813 0.80848 0.81215 0.83375 0.85027 0.86438 0.87160 0.87572 0.88212 0.89592 0.89671 0.90508 0.91645 0.91889 0.92974 0.94149 0.95486 0.96803 0.97323 0.98062 1.00133 1.01346 1.02008 1.02899 1.02949 1.06319 1.06703 1.08114 1.08290 1.08809 1.09145 1.09923 1.11678 1.11909 1.13379 1.15881 1.16731 1.17807 1.19715 1.20811 1.22156 1.24595 1.26191 1.26672 1.30150 1.30656 1.35647 1.37088 1.45343 1.45809 1.65738 1.68317 1.69811 1.74176 1.76549 1.79421 1.84796 22.25505 22.30134 22.34366 22.48888 22.49012 22.49950 22.51442 22.55124 22.56203 22.56540 22.57449 22.61777 22.63915 22.65100 22.65618 22.66547 22.67044 22.75693 22.76320 41.50178 41.51105 41.52359 41.52604 41.54437 41.57155 41.59421 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 44 O O O O O O O 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 H H H H H H H -0.257993 -0.263355 -0.266231 -0.275068 -0.259865 -0.243950 -0.202489 0.132667 0.161131 0.289525 0.240088 -0.339653 -0.321709 -0.340190 -0.354198 -0.232623 -0.236421 -0.204409 -0.202464 0.184628 0.206432 0.271057 -0.217624 -0.222653 -0.686592 -0.673505 0.275417 0.270075 0.255591 0.265346 0.237421 0.237449 0.236708 0.238942 0.251000 0.221706 0.224846 0.243727 0.219591 0.200096 0.262030 0.214453 0.224107 0.236959 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 O O O O O O O C C C C C C C C C C C C C C C C C C C -0.257993 -0.263355 -0.266231 -0.275068 -0.259865 -0.243950 -0.202489 0.132667 0.161131 0.289525 0.240088 -0.064237 -0.051633 -0.084599 -0.088852 0.004797 0.001028 0.032300 0.036478 0.184628 0.206432 0.271057 0.255082 0.245920 -0.004875 0.002014 0.00000 -9.81243676e-01 -6.64629246e-01 -3.37687541e-01 2.77940338e+02 1.02612594e+01 2.53435070e+02 -2.11323712e+01 -4.23504824e+00 1.64760202e+02 -7.6738 -5.4490 -1.5674 -0.0006 -0.0006 0.0004 11.2262 18.5401 31.5329 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.8959 18.4789 31.4838 41.3240 49.8663 59.0864 65.2713 82.6776 88.2486 97.5467 102.1981 117.0679 129.0927 132.6350 160.5391 178.1730 188.1565 232.3821 245.0951 251.0065 260.6547 269.4109 288.6679 295.5130 320.3007 343.8689 359.9372 384.2845 403.3426 435.0982 442.4551 473.9016 500.0395 521.7864 537.4486 547.9843 625.8445 640.4192 653.2174 656.4499 671.6799 678.4243 682.7136 743.5419 762.3355 766.5817 777.5268 781.3649 792.2746 801.2080 803.2170 807.6882 819.3608 843.5167 852.2552 886.6102 888.4782 940.3958 967.0093 970.6037 995.6730 999.4087 1015.6847 1017.6088 1031.9561 1037.2492 1043.9432 1067.0506 1102.0762 1113.1888 1115.5996 1118.3824 1126.8811 1135.4064 1141.2520 1169.8623 1172.7292 1173.3443 1203.8622 1239.3336 1244.6513 1249.3298 1260.4652 1269.7007 1275.3595 1357.4170 1358.3899 1382.2366 1382.9089 1397.9719 1400.6395 1429.5817 1434.2689 1462.4342 1463.3600 1466.3353 1471.6976 1472.2794 1474.1943 1485.1305 1486.0006 1575.4131 1578.1554 1605.6989 1609.1183 1615.0046 1625.8154 1663.6015 2995.6044 2996.3588 3009.9048 3021.6708 3070.6591 3084.7503 3093.1276 3097.2596 3108.6460 3120.1267 3140.5290 3142.4368 3154.1332 3158.7819 3166.7392 3174.2363 3177.4750 3182.3351 4.4308 5.7617 5.6656 6.8382 5.3828 3.5460 3.3765 3.5473 4.3553 4.3489 4.5697 4.1177 6.1205 2.7565 2.8782 2.9935 6.5861 2.8866 2.0963 2.1145 2.9440 3.1907 4.3244 5.1102 5.0670 8.7977 4.0647 4.2453 5.5669 4.8976 3.8430 4.7265 4.7415 5.4705 4.8214 5.5305 7.0130 6.5788 6.9172 8.0962 8.4055 4.7040 4.9791 3.5960 5.5032 5.0045 1.6347 1.4600 2.3916 1.1391 1.4713 3.8820 4.2086 5.2043 4.9358 1.4714 1.5036 8.9528 1.3830 1.3796 1.3386 1.3449 2.2765 2.4297 3.1035 2.9626 3.1579 4.0469 2.3086 2.2341 2.2069 2.1098 4.6230 1.4672 1.5402 1.1679 1.0895 2.0560 3.5059 2.5234 3.0584 1.1548 1.1304 1.4774 1.7394 1.4212 1.4142 8.8424 9.6075 1.2834 1.2667 2.2836 2.4092 1.0487 1.0404 1.1732 1.9675 1.4842 1.6219 1.0663 1.0780 7.2713 6.9651 10.0781 8.3492 6.9771 9.4549 12.6385 1.0365 1.0358 1.0583 1.0599 1.1065 1.1009 1.0986 1.1001 1.1027 1.1032 1.0860 1.0864 1.0904 1.0914 1.0950 1.0948 1.1006 1.0995 0.0003 0.0012 0.0033 0.0069 0.0079 0.0073 0.0085 0.0143 0.0200 0.0244 0.0281 0.0332 0.0601 0.0286 0.0437 0.0560 0.1374 0.0918 0.0742 0.0785 0.1178 0.1364 0.2123 0.2629 0.3063 0.6129 0.3103 0.3694 0.5336 0.5463 0.4433 0.6254 0.6985 0.8775 0.8205 0.9785 1.6184 1.5897 1.7390 2.0556 2.2343 1.2756 1.3674 1.1713 1.8843 1.7327 0.5823 0.5252 0.8845 0.4308 0.5593 1.4921 1.6647 2.1817 2.1122 0.6815 0.6993 4.6648 0.7620 0.7657 0.7819 0.7914 1.3837 1.4824 1.9473 1.8780 2.0277 2.7148 1.6521 1.6311 1.6183 1.5548 3.4589 1.1144 1.1820 0.9417 0.8828 1.6677 2.9937 2.2835 2.7916 1.0620 1.0582 1.4033 1.6669 1.5429 1.5374 9.9537 10.8255 1.4778 1.4641 2.7497 2.9200 1.3215 1.3127 1.4862 2.5107 1.8955 2.0768 1.3857 1.4026 10.6329 10.2206 15.3094 12.7371 10.7220 14.7248 20.6085 5.4800 5.4794 5.6491 5.7018 6.1468 6.1723 6.1930 6.2175 6.2782 6.3277 6.3110 6.3210 6.3915 6.4163 6.4698 6.4993 6.5468 6.5602 0.3901 1.0282 1.7180 0.7406 0.8973 0.6761 0.5409 1.9444 0.4497 1.6949 1.7367 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