Gaussian 09 GINC-KIMIK2080 CBGUSER 000002356 EM64L-G09RevD.01 17-Apr-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 312.1443999999998 0 1 AuxInfo=1/0/N:23,20,16,17,22,14,15,13,19,12,21,11,10,18,5,9,4,6,3,7,8,1,2/CRV:2.3,4.3,5.3,7.3,9.3,11.3,14.3,20.1/rA:39OOOOOOO1OOCCCCCC3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;;;;s2;s1s10;s3s10;s4s12;s1s13;s11;s5s14;s15;s2s7s17;s6s15;s17;s8s19;s9s20s21;s8;s10;s11;s12;s13;s14;s16;s16;s3;s4;s20;s5;s6;s9;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31747.inp" -scrdir="/scratch/" chk=000002356.chk nprocshared=4 mem=3GB #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 000002356 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 16 16 16 16 16 16 16 16 16 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 15.9949146 15.9949146 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 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 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 (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 1 1 2 2 3 3 4 4 5 5 6 6 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 19 20 20 21 23 23 23 11 14 10 18 12 31 13 32 16 34 19 35 18 21 23 22 36 11 12 24 15 25 13 26 14 27 16 28 17 19 29 30 18 20 21 22 33 22 37 38 39 1.4308 1.4342 1.4488 1.3581 1.4219 0.9724 1.4272 0.9724 1.4164 0.9724 1.365 0.9725 1.224 1.3638 1.4255 1.3626 0.9726 1.5263 1.5326 1.0977 1.499 1.0974 1.5316 1.0977 1.5354 1.0961 1.5241 1.0982 1.3996 1.4004 1.095 1.0955 1.4804 1.399 1.3948 1.395 1.0872 1.3936 1.0946 1.0945 1.0934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 10 12 13 16 19 21 22 2 2 2 11 11 12 1 1 1 10 10 15 3 3 3 10 10 13 4 4 4 12 12 14 1 1 1 13 13 16 11 11 17 5 5 5 14 14 29 15 15 18 2 2 7 6 6 15 17 17 22 8 8 19 9 9 20 8 8 8 37 37 38 1 2 3 4 5 6 8 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 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D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 14 14 14 11 11 11 18 18 18 10 10 31 31 31 32 32 32 34 34 34 35 35 23 23 21 21 21 36 36 2 2 2 12 12 12 24 24 24 2 2 2 11 11 11 24 24 24 1 1 10 10 25 25 3 3 3 10 10 10 26 26 26 4 4 4 12 12 12 27 27 27 1 1 1 13 13 13 28 28 28 11 11 19 19 11 11 17 17 15 15 20 20 15 15 18 18 6 6 15 15 17 17 33 33 8 8 19 19 1 1 1 1 1 1 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 8 8 8 8 8 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 11 11 11 14 14 14 10 10 10 18 18 12 12 12 13 13 13 16 16 16 19 19 21 21 23 23 23 22 22 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 10 15 25 13 16 28 11 12 24 7 17 10 13 26 12 14 27 14 29 30 15 21 19 22 37 38 39 20 21 1 15 25 1 15 25 1 15 25 3 13 26 3 13 26 3 13 26 17 19 17 19 17 19 4 14 27 4 14 27 4 14 27 1 16 28 1 16 28 1 16 28 5 29 30 5 29 30 5 29 30 18 20 18 20 6 21 6 21 2 7 2 7 22 33 22 33 8 22 8 22 9 21 9 21 9 20 9 20 61.2444 -179.7961 -59.4335 -61.2332 175.942 58.3783 48.1275 168.2793 -73.7247 167.7145 -13.7991 179.2834 -56.0355 61.9494 55.3003 176.6916 -63.4126 60.8343 -176.7769 -60.3058 176.5873 -3.7401 -89.8354 90.0 58.3592 -63.8344 177.3955 -0.1811 -179.8684 65.0109 -53.6825 -174.3816 -54.7185 -173.4119 65.889 -176.5044 64.8022 -55.8969 54.8103 -69.1457 171.5462 175.3777 51.4217 -67.8864 -61.2876 174.7564 55.4483 -89.387 89.5398 31.3754 -149.6978 151.2053 -29.8679 -54.1372 -175.927 62.7041 69.8259 -51.9639 -173.3327 -171.1898 67.0204 -54.3484 -66.5072 53.2998 174.1656 55.3693 175.1763 -63.9579 176.1023 -64.0907 56.7752 -178.8959 60.4266 -58.8433 59.5308 -61.1467 179.5834 -61.4772 177.8453 58.5754 1.6579 179.4885 -177.2846 0.546 0.0066 -179.6621 178.938 -0.7307 -12.6974 165.8001 169.4522 -12.0503 0.0236 -179.8507 177.8754 -1.9989 0.5068 -179.3284 -179.82 0.3448 179.8957 -0.4157 -0.2289 179.4597 0.0818 -179.603 179.9172 0.2324 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 230 234 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14535 NPrTT= 75222 LenC2= 12584 LenP2D= 40048. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 1.80D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 230 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00379 0.00479 0.00668 0.00829 0.00930 0.01190 0.01342 0.01427 0.01477 0.01573 0.01672 0.01780 0.01849 0.02127 0.02129 0.02142 0.02152 0.02172 0.02178 0.02353 0.02456 0.02967 0.03663 0.03889 0.04329 0.04503 0.04848 0.05048 0.05211 0.05474 0.05527 0.05766 0.05984 0.06704 0.06813 0.07448 0.07540 0.08296 0.08904 0.10293 0.10806 0.11085 0.11406 0.12358 0.12747 0.13840 0.15205 0.15875 0.15957 0.16053 0.16069 0.16260 0.16487 0.16912 0.17310 0.17734 0.18775 0.19390 0.20669 0.22195 0.22826 0.23688 0.24016 0.24775 0.24925 0.24949 0.25019 0.25222 0.25675 0.26489 0.28496 0.29405 0.29935 0.30281 0.31702 0.33390 0.33853 0.33892 0.33950 0.34084 0.34117 0.34210 0.34247 0.34255 0.34402 0.34521 0.35139 0.36036 0.37228 0.38611 0.39469 0.40430 0.42143 0.42234 0.42857 0.43385 0.44307 0.45183 0.46250 0.48170 0.49536 0.50907 0.52252 0.52393 0.52618 0.52857 0.52878 0.53153 0.54005 0.56184 0.93170 RFO step: Lambda=-2.27771621D-07. 1 2 3 0.00140515 0.00000355 0.00000000 0.00000178 0.00000020 0.00000020 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 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 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 2.80976 2.80346 2.83793 2.67557 2.74739 1.88022 2.77658 1.88308 2.77960 1.87209 2.63131 1.88529 2.35885 2.65360 2.80412 2.65474 1.86944 2.90993 2.92323 2.09047 2.84218 2.09755 2.93059 2.09158 2.92543 2.08479 2.90643 2.11023 2.68377 2.66103 2.07945 2.09330 2.81633 2.66891 2.69130 2.66394 2.07210 2.68082 2.08907 2.07807 2.07845 1.93991 2.07837 1.86429 1.88520 1.90508 1.87703 2.07841 1.93008 1.91083 1.86623 1.87570 1.95159 1.93865 1.91786 1.91723 1.88215 1.90683 1.91517 1.91043 1.93183 1.95539 1.94931 1.83695 1.94121 1.86793 1.90775 1.91831 1.96948 1.82206 1.92414 1.92170 1.90557 1.92906 1.86054 1.89870 1.97109 1.89144 1.91193 2.08212 2.13516 2.06549 1.92642 1.83536 1.95970 1.91845 1.90587 1.91707 2.10694 2.11370 2.06207 2.06342 2.04120 2.17818 2.09433 2.07304 2.11579 2.09632 2.06826 2.11860 1.97791 2.21727 2.08585 2.13958 2.05468 2.08888 1.92075 1.92386 1.82718 1.92343 1.92682 1.93985 1.06940 -3.12718 -1.02645 -1.08955 3.04545 0.98516 0.82601 2.94337 -1.28141 2.94079 -0.22897 -1.41468 0.77637 2.84464 -0.99181 1.16367 -3.05239 1.28698 -2.92799 -0.84394 3.12249 -0.01282 -2.44928 0.76376 0.99896 -1.12610 3.06956 -0.01148 3.12008 1.09624 -0.97008 -3.09329 -0.96872 -3.03504 1.12493 -3.11823 1.09864 -1.02457 0.99849 -1.19700 3.00349 3.08984 0.89435 -1.18834 -1.03210 3.05559 0.97290 -1.49419 1.61603 0.59372 -2.57925 2.70405 -0.46891 -0.90903 -3.09080 1.08881 1.28983 -0.89194 -2.99551 -2.93459 1.16683 -0.93674 -1.16479 0.91775 3.03928 0.98746 3.07000 -1.09166 3.10069 -1.09996 1.02158 -2.90684 1.35964 -0.74452 1.25464 -0.76207 -2.86622 -0.85528 -2.87199 1.30704 0.00433 3.11198 -3.10714 0.00050 0.04268 -3.10535 -3.12999 0.00516 -0.21431 2.89705 2.96025 -0.21158 0.00903 -3.13286 3.11752 -0.02437 0.03899 3.11506 -3.09623 -0.02016 3.10736 -0.02401 -0.03393 3.11789 -0.03628 3.09559 -3.10247 0.02939 -0.00002 -0.00002 0.00001 -0.00003 0.00002 -0.00005 -0.00002 0.00001 0.00005 -0.00003 -0.00006 0.00000 -0.00010 -0.00009 0.00000 -0.00001 -0.00002 -0.00008 0.00002 -0.00001 0.00002 -0.00001 0.00006 -0.00004 -0.00004 -0.00001 -0.00005 0.00001 -0.00003 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00000 -0.00004 -0.00001 -0.00002 0.00000 0.00001 0.00002 -0.00004 0.00003 -0.00002 0.00003 0.00006 -0.00001 0.00000 -0.00002 0.00000 0.00002 -0.00001 0.00001 0.00002 -0.00003 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00001 -0.00003 -0.00003 0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00002 -0.00003 0.00001 0.00001 -0.00003 0.00002 0.00002 -0.00001 -0.00002 0.00001 -0.00001 -0.00001 -0.00004 0.00004 0.00000 -0.00004 0.00004 0.00000 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00002 -0.00002 -0.00002 0.00001 0.00002 0.00002 0.00000 0.00001 0.00002 -0.00001 0.00000 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-0.00005 0.00013 -0.00004 0.00010 0.00025 -0.00017 -0.00009 0.00002 -0.00001 0.00000 0.00009 -0.00006 -0.00045 -0.00007 0.00034 0.00016 0.00022 -0.00003 0.00002 -0.00014 0.00001 -0.00007 0.00009 -0.00011 -0.00005 -0.00001 0.00014 -0.00007 0.00013 -0.00022 0.00008 -0.00020 0.00005 -0.00005 0.00022 0.00011 -0.00013 0.00021 -0.00019 -0.00003 0.00015 -0.00021 0.00005 0.00005 -0.00007 0.00002 0.00016 -0.00012 -0.00005 -0.00044 0.00051 -0.00005 -0.00027 0.00029 -0.00003 -0.00003 0.00019 -0.00003 -0.00003 -0.00024 0.00014 -0.00064 -0.00057 -0.00072 0.00029 0.00032 0.00048 0.00145 0.00151 0.00152 -0.00203 -0.00228 0.00064 0.00056 0.00045 0.00044 0.00040 0.00031 0.00125 0.00144 0.00129 0.00117 0.00116 -0.00428 -0.00468 0.00197 0.00191 0.00166 0.00118 0.00095 0.00030 0.00033 0.00033 0.00041 0.00045 0.00044 0.00021 0.00025 0.00025 -0.00003 0.00004 -0.00032 -0.00005 0.00002 -0.00035 0.00006 0.00013 -0.00023 -0.00117 -0.00143 -0.00096 -0.00121 -0.00096 -0.00121 -0.00029 -0.00031 -0.00014 -0.00028 -0.00030 -0.00013 0.00020 0.00018 0.00035 0.00003 -0.00005 -0.00005 0.00019 0.00011 0.00011 0.00007 -0.00001 -0.00001 -0.00042 -0.00050 -0.00055 -0.00045 -0.00053 -0.00058 -0.00057 -0.00065 -0.00070 0.00006 -0.00008 0.00031 0.00017 0.00014 0.00015 -0.00011 -0.00010 0.00162 0.00135 0.00175 0.00148 -0.00011 -0.00012 -0.00023 -0.00024 -0.00041 -0.00002 -0.00042 -0.00003 -0.00026 -0.00003 -0.00025 -0.00002 0.00072 0.00050 0.00031 0.00010 2.80970 2.80361 2.83790 2.67545 2.74743 1.88005 2.77636 1.88306 2.77977 1.87203 2.63125 1.88528 2.35875 2.65332 2.80374 2.65482 1.86939 2.90970 2.92323 2.09044 2.84231 2.09753 2.93077 2.09143 2.92531 2.08477 2.90621 2.11019 2.68376 2.66100 2.07942 2.09327 2.81628 2.66894 2.69136 2.66388 2.07211 2.68074 2.08908 2.07799 2.07844 1.94003 2.07829 1.86407 1.88530 1.90496 1.87727 2.07932 1.92996 1.91083 1.86607 1.87565 1.95172 1.93862 1.91796 1.91748 1.88199 1.90674 1.91519 1.91042 1.93183 1.95548 1.94925 1.83650 1.94114 1.86827 1.90791 1.91853 1.96945 1.82208 1.92400 1.92171 1.90550 1.92915 1.86044 1.89865 1.97108 1.89158 1.91187 2.08225 2.13494 2.06557 1.92622 1.83541 1.95965 1.91867 1.90598 1.91694 2.10715 2.11351 2.06204 2.06358 2.04099 2.17823 2.09438 2.07298 2.11581 2.09648 2.06815 2.11855 1.97747 2.21778 2.08581 2.13931 2.05498 2.08885 1.92072 1.92405 1.82715 1.92339 1.92659 1.93999 1.06876 -3.12775 -1.02717 -1.08927 3.04577 0.98564 0.82746 2.94488 -1.27989 2.93877 -0.23125 -1.41404 0.77693 2.84509 -0.99137 1.16407 -3.05208 1.28824 -2.92655 -0.84264 3.12366 -0.01165 -2.45356 0.75908 1.00093 -1.12418 3.07123 -0.01030 3.12104 1.09653 -0.96975 -3.09296 -0.96831 -3.03460 1.12538 -3.11801 1.09889 -1.02432 0.99847 -1.19696 3.00317 3.08979 0.89437 -1.18869 -1.03204 3.05572 0.97267 -1.49536 1.61460 0.59276 -2.58046 2.70310 -0.47012 -0.90933 -3.09111 1.08867 1.28955 -0.89224 -2.99564 -2.93439 1.16701 -0.93639 -1.16476 0.91770 3.03924 0.98765 3.07011 -1.09154 3.10076 -1.09997 1.02157 -2.90727 1.35913 -0.74507 1.25419 -0.76260 -2.86680 -0.85585 -2.87264 1.30634 0.00439 3.11190 -3.10684 0.00067 0.04282 -3.10521 -3.13011 0.00505 -0.21270 2.89840 2.96200 -0.21010 0.00892 -3.13298 3.11729 -0.02461 0.03858 3.11504 -3.09665 -0.02019 3.10710 -0.02404 -0.03418 3.11786 -0.03556 3.09609 -3.10216 0.02948 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000098 0.000020 0.008574 0.001405 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.574268e-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 1 1 2 2 3 3 4 4 5 5 6 6 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 19 20 20 21 23 23 23 11 14 10 18 12 31 13 32 16 34 19 35 18 21 23 22 36 11 12 24 15 25 13 26 14 27 16 28 17 19 29 30 18 20 21 22 33 22 37 38 39 1.4869 1.4835 1.5018 1.4159 1.4539 0.995 1.4693 0.9965 1.4709 0.9907 1.3924 0.9977 1.2483 1.4042 1.4839 1.4048 0.9893 1.5399 1.5469 1.1062 1.504 1.11 1.5508 1.1068 1.5481 1.1032 1.538 1.1167 1.4202 1.4082 1.1004 1.1077 1.4903 1.4123 1.4242 1.4097 1.0965 1.4186 1.1055 1.0997 1.0999 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = 0.0001|-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 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 11 10 12 13 16 19 21 22 2 2 2 11 11 12 1 1 1 10 10 15 3 3 3 10 10 13 4 4 4 12 12 14 1 1 1 13 13 16 11 11 17 5 5 5 14 14 29 15 15 18 2 2 7 6 6 15 17 17 22 8 8 19 9 9 20 8 8 8 37 37 38 1 2 3 4 5 6 8 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 14 18 31 32 34 35 23 36 11 12 24 12 24 24 10 15 25 15 25 25 10 13 26 13 26 26 12 14 27 14 27 27 13 16 28 16 28 28 17 19 19 14 29 30 29 30 30 18 20 20 7 17 17 15 21 21 22 33 33 19 22 22 20 21 21 37 38 39 38 39 39 111.1488 119.082 106.8157 108.014 109.1533 107.5462 119.0844 110.5852 109.4825 106.927 107.4695 111.8181 111.0767 109.8853 109.849 107.8395 109.2534 109.7312 109.4597 110.686 112.0357 111.6875 105.2495 111.223 107.0243 109.3063 109.9109 112.8426 104.3965 110.2453 110.1054 109.1813 110.5269 106.6013 108.7873 112.9351 108.3716 109.5458 119.2969 122.3355 118.344 110.3756 105.1582 112.2826 109.9192 109.1983 109.84 120.7187 121.106 118.1477 118.2254 116.9524 124.8004 119.9964 118.7766 121.226 120.1103 118.5028 121.3869 113.326 127.0402 119.5107 122.5889 117.7247 119.6839 110.0509 110.2289 104.6894 110.2042 110.3987 111.1454 -DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 14 14 14 11 11 11 18 18 18 10 10 31 31 31 32 32 32 34 34 34 35 35 23 23 21 21 21 36 36 2 2 2 12 12 12 24 24 24 2 2 2 11 11 11 24 24 24 1 1 10 10 25 25 3 3 3 10 10 10 26 26 26 4 4 4 12 12 12 27 27 27 1 1 1 13 13 13 28 28 28 11 11 19 19 11 11 17 17 15 15 20 20 15 15 18 18 6 6 15 15 17 17 33 33 8 8 19 1 1 1 1 1 1 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 8 8 8 8 8 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 11 11 11 14 14 14 10 10 10 18 18 12 12 12 13 13 13 16 16 16 19 19 21 21 23 23 23 22 22 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 10 15 25 13 16 28 11 12 24 7 17 10 13 26 12 14 27 14 29 30 15 21 19 22 37 38 39 20 21 1 15 25 1 15 25 1 15 25 3 13 26 3 13 26 3 13 26 17 19 17 19 17 19 4 14 27 4 14 27 4 14 27 1 16 28 1 16 28 1 16 28 5 29 30 5 29 30 5 29 30 18 20 18 20 6 21 6 21 2 7 2 7 22 33 22 33 8 22 8 22 9 21 9 21 9 20 9 61.272 -179.1744 -58.8111 -62.4269 174.4913 56.4453 47.3271 168.6428 -73.4194 168.4951 -13.1192 -81.0553 44.4828 162.9861 -56.8267 66.6733 -174.889 73.7388 -167.7615 -48.354 178.9056 -0.7344 -140.3334 43.7603 57.2361 -64.5206 175.8729 -0.6575 178.7677 62.8097 -55.5817 -177.2326 -55.5038 -173.8951 64.454 -178.6612 62.9474 -58.7035 57.2095 -68.5829 172.0875 177.035 51.2426 -68.087 -59.1351 175.0725 55.7429 -85.6108 92.5919 34.0174 -147.7799 154.9308 -26.8665 -52.0837 -177.0897 62.3843 73.9018 -51.1042 -171.6302 -168.1395 66.8545 -53.6714 -66.7376 52.5832 174.1381 56.577 175.8979 -62.5472 177.6562 -63.0229 58.532 -166.5499 77.9014 -42.6579 71.8854 -43.6633 -164.2226 -49.004 -164.5527 74.888 0.2483 178.3032 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 312.1443999999998 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6.972087 5.682144 7.090700 0.000000 6.776956 6.238540 8.915912 8.590213 10.398579 5.654444 4.937029 3.899520 0.989263 6.694082 6.198593 8.217494 8.690583 8.238002 4.720093 8.964564 3.927599 4.911558 4.434787 2.525545 3.252812 1.982286 3.863885 6.609737 6.807247 8.720673 9.789086 8.687165 8.961307 8.643310 8.874897 7.658891 2.383759 10.629894 5.609099 0.000000 6.256859 7.489176 9.833089 9.010379 9.267924 4.084732 7.157101 2.132800 3.253568 7.362010 6.100138 8.641424 8.713303 7.611995 4.880845 7.987203 5.186312 6.575042 3.759490 4.539655 2.772102 3.326172 1.105486 7.566913 6.288729 8.856670 9.677889 7.762617 8.325377 7.236932 9.964291 8.317705 5.256809 9.191852 3.530597 4.102874 0.000000 7.148675 7.768675 10.169215 9.742304 10.495710 4.730515 7.196364 2.130635 2.289060 7.698019 6.660632 9.123929 9.467090 8.566655 5.261717 9.174099 5.312254 6.718152 4.175264 4.348142 2.822566 2.964528 1.099667 7.666735 6.864299 9.337809 10.484995 8.715009 9.475306 8.561314 10.331852 8.967347 4.905777 10.456325 4.152092 3.138615 1.808610 0.000000 7.270903 8.446532 10.564068 10.139919 10.288874 4.328813 8.306086 2.058961 3.914856 8.088088 6.844368 9.372906 9.645223 8.554227 5.665344 9.104051 6.140263 7.616869 4.333782 5.507976 3.349943 4.138587 1.099868 8.090858 6.788067 9.408074 10.570202 8.502230 9.586224 8.383979 10.840555 9.491872 6.279685 10.083386 3.479820 4.849675 1.810914 1.814274 0.000000 0.4413653 0.1590874 0.1335438 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= 252 252 252 253 253 MxSgAt= 39 MxSgA2= 39. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F 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= 14535 NPrTT= 75222 LenC2= 12472 LenP2D= 39613. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 2.15D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 251 252 253 253 253 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1218.16401957595 -1218.10131673689 0.062702839060 -1218.43183766038 -0.330520923484 -1218.36428825534 0.067549405033 -1218.54827457319 -0.183986317848 -1218.56329291339 -0.015018340204 -1218.56393117859 -0.000638265199 -1218.56417621286 -0.000245034271 -1218.56418980769 -0.000013594822 -1218.56419127959 -0.000001471903 -1218.56409612040 0.000095159187 -1218.56409991447 -0.000003794070 -1218.56409876483 0.000001149639 -1218.56410004997 -0.000001285138 -1218.56410009074 -0.000000040768 -1218.56410009139 -0.000000000651 -1218.56410009158 -0.000000000188 -1218.56410009163 -0.000000000049 -1218.56410009 18 1.214984422131e+03 -7.111980823730e+03 2.551624839089e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 227704 IEndB= 227704 NGot= 402653184 MDV= 402511027 LenX= 402511027 LenY= 402441942 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 5.15447088e-01 -1.92379614e+00 -1.64090140e+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 8 8 8 8 8 8 8 8 8 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 0.009416705 -0.007386657 0.022880710 -0.025960252 0.016556252 0.003979386 0.001625048 0.030153467 0.002239188 0.007015080 -0.009163436 0.024588474 -0.033706875 -0.000018078 0.009203966 -0.021358033 -0.012166805 -0.007508461 -0.002965908 0.034614874 0.024575641 0.016242268 -0.011168563 -0.037438984 0.027671670 -0.013282292 -0.000619553 -0.009586549 -0.000940156 -0.006454413 0.011931620 0.007916211 -0.010971567 0.009539253 -0.012616033 -0.000466949 -0.000108310 -0.002430883 -0.003979043 -0.005991022 0.006352898 0.011144719 -0.005990247 -0.010418908 -0.008582133 0.020674687 0.002254238 0.007087524 0.004193696 -0.000719675 -0.000798088 0.016895150 -0.022567111 -0.011249505 -0.005302542 0.011148748 0.004425182 -0.005062941 0.004531787 0.000040591 0.001328921 0.012741968 0.011575303 -0.016647867 0.012774023 0.002191571 0.008624948 -0.012777936 0.017692529 0.003389119 -0.001540149 -0.007799317 0.001205801 -0.004657764 -0.008977919 0.006578020 -0.011770526 -0.006911887 -0.008506955 -0.010728641 -0.010088758 -0.003585697 -0.006571000 -0.012132258 -0.004218450 0.005802727 -0.000774868 0.011851695 -0.004250741 -0.000734590 -0.017934636 -0.000500144 -0.005841906 -0.003024141 0.017161466 -0.001328667 -0.003171628 0.006463583 0.003258237 -0.004677476 -0.011893462 -0.011513217 0.016703865 -0.009860180 -0.006385882 0.004316469 0.013380129 0.006727205 -0.006970849 -0.005579449 0.005488300 0.001603507 0.002373685 0.007244106 0.003962857 -0.001217469 -0.003784670 0.037438984 0.011979063 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1218.61463306324 -1218.61466352908 -0.000030465842 -1218.61466259178 0.000000937303 -1218.61466391038 -0.000001318603 -1218.61466397929 -0.000000068907 -1218.61466401972 -0.000000040436 -1218.61466402160 -0.000000001882 -1218.61466402180 -0.000000000192 -1218.61466402174 0.000000000059 -1218.61466402 9 1.213248771701e+03 -7.032580966337e+03 2.512737719806e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 227704 IEndB= 227704 NGot= 402653184 MDV= 402511027 LenX= 402511027 LenY= 402441942 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.826289 -18.825839 -18.817026 -18.813116 -18.783754 -18.768053 -18.766097 -18.760181 -18.759220 -10.042225 -10.004657 -9.997167 -9.995969 -9.981938 -9.981296 -9.969016 -9.966432 -9.963071 -9.958482 -9.949732 -9.945126 -9.943241 -9.935955 -1.014594 -1.013369 -1.001742 -0.979545 -0.963631 -0.943451 -0.937372 -0.930342 -0.918140 -0.815059 -0.749838 -0.730519 -0.720358 -0.699760 -0.666966 -0.640688 -0.626195 -0.605988 -0.574494 -0.572356 -0.557451 -0.545894 -0.508791 -0.500190 -0.494075 -0.483856 -0.477690 -0.464469 -0.453951 -0.443807 -0.439216 -0.433321 -0.431482 -0.420243 -0.408814 -0.404282 -0.402228 -0.397282 -0.389769 -0.381267 -0.375823 -0.370526 -0.361091 -0.357852 -0.347709 -0.346041 -0.333820 -0.323970 -0.314214 -0.307070 -0.297137 -0.288929 -0.284660 -0.280134 -0.275059 -0.260930 -0.244871 -0.240755 -0.230833 -0.226530 -0.220930 -0.216675 -0.214328 -0.101847 -0.056644 -0.014277 -0.008082 0.013056 0.015694 0.020632 0.048846 0.054832 0.063672 0.069906 0.076360 0.094345 0.102147 0.102884 0.105878 0.108817 0.118827 0.124708 0.129237 0.134601 0.143786 0.148135 0.150748 0.154299 0.155161 0.164025 0.170007 0.174706 0.180615 0.189369 0.191024 0.197301 0.201821 0.208243 0.222280 0.223589 0.229994 0.233518 0.241259 0.246590 0.257840 0.267021 0.270059 0.272040 0.279154 0.279992 0.304438 0.309960 0.319020 0.326928 0.329489 0.338001 0.345968 0.353096 0.358616 0.362146 0.367076 0.375690 0.378630 0.388382 0.392138 0.398277 0.402975 0.411353 0.423619 0.426720 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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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|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 1.13246 0.85923 0.94895 0.93447 1.00686 1.27997 1.10266 0.24498 0.42512 0.33620 1.13240 0.85928 0.94543 0.91782 1.11966 1.18751 1.10621 0.33130 0.38942 0.30276 1.13234 0.85944 0.94570 0.91392 1.25383 1.05697 1.13020 0.46889 0.30714 0.35648 1.13235 0.85945 0.94438 0.92241 1.13265 1.17620 1.12948 0.34925 0.41460 0.38329 1.13238 0.85947 0.94906 0.90899 1.08235 1.10295 1.24424 0.38384 0.31717 0.44716 1.13229 0.85945 0.94764 0.89973 1.16242 1.04946 1.24735 0.36330 0.28766 0.47213 1.13254 0.85913 0.97744 0.86400 1.27651 1.05540 1.03975 0.44154 0.26673 0.30778 1.13229 0.85948 0.93575 0.91028 1.09423 1.17733 1.16371 0.27508 0.37489 0.40355 1.13228 0.85947 0.94547 0.90217 1.08005 1.11653 1.26339 0.34909 0.32518 0.47546 1.17447 0.81392 0.74472 0.58447 0.93154 0.80485 0.80467 0.10450 0.05730 0.07868 1.17436 0.81392 0.73288 0.65617 0.86266 0.89436 0.82166 0.03286 0.12313 0.11620 1.17440 0.81399 0.73505 0.57956 0.83520 0.79490 0.93140 0.02224 0.09269 0.18538 1.17443 0.81405 0.74018 0.55892 0.95510 0.82406 0.77505 0.22626 0.04489 0.03496 1.17448 0.81394 0.74673 0.55294 0.72062 0.89935 0.92299 0.03323 0.08599 0.10212 1.17424 0.81380 0.74513 0.39641 0.89744 0.89498 0.84034 -0.11890 -0.18963 0.15650 1.17439 0.81415 0.74048 0.66549 0.78211 0.89943 0.90849 0.09557 0.20558 0.12795 1.17428 0.81383 0.74794 0.46474 0.90421 0.88866 0.83568 -0.05800 -0.11106 0.15313 1.17458 0.81381 0.79976 0.24177 0.82161 0.84957 0.78352 0.18296 0.11147 0.09815 1.17437 0.81378 0.76572 0.39726 0.94331 0.79376 0.81654 0.13419 0.05778 0.17325 1.17426 0.81402 0.73803 0.61076 0.90008 0.91457 0.83484 0.20006 0.18587 0.23660 1.17430 0.81396 0.75849 0.33016 0.84059 0.84801 0.88196 0.03046 0.09627 0.18527 1.17439 0.81392 0.76805 0.31799 0.78767 0.91233 0.84731 -0.02179 -0.03159 0.14826 1.17439 0.81430 0.75129 0.69342 0.80936 0.96914 0.84455 0.12276 0.18861 0.13819 0.51205 0.21966 0.51036 0.22946 0.51510 0.25385 0.51234 0.22349 0.51410 0.28905 0.51108 0.23304 0.51245 0.26778 0.47492 0.15961 0.47373 0.14899 0.50579 0.22448 0.49132 0.17312 0.46633 0.14454 0.47878 0.14569 0.51174 0.26316 0.50828 0.21571 0.51336 0.25141 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 O O O O O O O O O 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 -0.270906 -0.291786 -0.424906 -0.444064 -0.427600 -0.421424 -0.220827 -0.326582 -0.449094 -0.099120 -0.228195 -0.164795 -0.147897 -0.052392 0.389708 -0.413629 0.186581 0.122796 -0.069971 -0.609105 0.040533 0.283462 -0.506010 0.268288 0.260181 0.231051 0.264163 0.196848 0.255875 0.219773 0.365475 0.377277 0.269736 0.335566 0.389123 0.375526 0.225097 0.276012 0.235234 0.00000 3.13098361e+00 -1.79834141e+00 -5.02066538e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.9582 -4.5709 -1.2761 9.2658 -132.3980 -129.9036 -137.3409 7.0393 14.0448 4.0923 0.8162 3.3106 -4.1268 7.0393 14.0448 4.0923 298.5217 -42.7103 16.2462 60.5930 -10.9639 18.9248 44.1389 -0.4780 -7.0918 -21.7836 -7325.0872 -2083.7437 -801.4143 -92.2738 250.4368 131.3851 -3.2705 -135.6541 25.4330 -1266.0388 -1415.2698 -542.3477 201.2357 21.4552 59.2009 0 -1218.614664 8.384E-9 3.998E-5 0.6068046,2.4613415,-3.0681461,5.2335792,10.4419834,3.0424898 C01 [X(C14H16O9)] 3.1309836 -1.7983414 -0.5020665 @ 0.000027254 -0.000054924 -0.000014841 0.000034608 -0.000031422 0.000041805 -0.000034759 0.000048165 -0.000015271 0.000023723 -0.000037849 -0.000005029 -0.000050718 -0.000032520 -0.000038860 0.000044927 0.000077000 0.000002670 0.000002095 -0.000063425 -0.000076432 -0.000120999 0.000010477 0.000072268 -0.000001401 0.000050872 -0.000012462 0.000030481 -0.000070982 -0.000016029 -0.000081804 0.000076942 -0.000034969 0.000027665 -0.000041191 -0.000027292 -0.000020420 -0.000032303 0.000073150 -0.000036835 0.000058998 0.000003067 0.000072181 0.000058099 0.000037548 0.000074083 0.000055903 -0.000014289 -0.000077887 0.000001600 -0.000024341 -0.000002635 0.000076951 0.000090123 -0.000057461 -0.000090223 -0.000047935 0.000034099 -0.000022577 -0.000000079 0.000094682 0.000033905 -0.000036824 -0.000012758 -0.000072230 0.000003941 0.000075236 0.000033183 -0.000010893 0.000015729 -0.000001970 0.000021096 -0.000000018 0.000006966 0.000007770 -0.000012163 0.000059007 0.000013982 -0.000001080 0.000020372 0.000020363 0.000004190 -0.000014386 0.000005216 0.000004251 -0.000016296 0.000006543 -0.000011032 0.000006547 -0.000003737 0.000015264 -0.000036332 -0.000020766 0.000000800 0.000020038 0.000011997 0.000003829 -0.000003491 0.000000996 0.000005162 0.000022444 0.000020382 -0.000016325 -0.000020478 0.000009340 -0.000006213 -0.000032657 0.000004823 -0.000006168 -0.000020512 -0.000025512 -0.000024000 -0.000014099 -0.000013517 -0.000015582 -0.000007598 -0.000008000 312.1443999999998 AuxInfo=1/0/N:23,20,16,17,22,14,15,13,19,12,21,11,10,18,5,9,4,6,3,7,8,1,2/CRV:2.3,4.3,5.3,7.3,9.3,11.3,14.3,20.1/rA:39OOOOOOO1OOCCCCCC3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;;;;s2;s1s10;s3s10;s4s12;s1s13;s11;s5s14;s15;s2s7s17;s6s15;s17;s8s19;s9s20s21;s8;s10;s11;s12;s13;s14;s16;s16;s3;s4;s20;s5;s6;s9;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2199 CBGUSER 000002356 EM64L-G09RevD.01 17-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C14H16O9)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 312.1443999999998 0 1 AuxInfo=1/0/N:23,20,16,17,22,14,15,13,19,12,21,11,10,18,5,9,4,6,3,7,8,1,2/CRV:2.3,4.3,5.3,7.3,9.3,11.3,14.3,20.1/rA:39OOOOOOO1OOCCCCCC3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;;;;s2;s1s10;s3s10;s4s12;s1s13;s11;s5s14;s15;s2s7s17;s6s15;s17;s8s19;s9s20s21;s8;s10;s11;s12;s13;s14;s16;s16;s3;s4;s20;s5;s6;s9;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-161329.inp" -scrdir="/scratch/" chk=000002356-Freq.chk nprocshared=24 mem=100GB #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 000002356 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 16 16 16 16 16 16 16 16 16 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 15.9949146 15.9949146 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 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 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 (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| 0.000293 0.000062 0.017183 0.005783 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.844814e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2087.9798377904 262 616 262 86 86 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.1443999999998 AuxInfo=1/0/N:23,20,16,17,22,14,15,13,19,12,21,11,10,18,5,9,4,6,3,7,8,1,2/CRV:2.3,4.3,5.3,7.3,9.3,11.3,14.3,20.1/rA:39OOOOOOO1OOCCCCCC3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;;;;s2;s1s10;s3s10;s4s12;s1s13;s11;s5s14;s15;s2s7s17;s6s15;s17;s8s19;s9s20s21;s8;s10;s11;s12;s13;s14;s16;s16;s3;s4;s20;s5;s6;s9;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.937826 0.000000 4.263235 2.860438 0.000000 3.039779 2.818531 2.853044 0.000000 3.722403 5.791645 5.500632 3.684422 0.000000 3.549984 5.138949 6.611380 6.453601 6.551759 0.000000 4.435005 2.287896 4.942005 4.449331 7.482146 6.080151 0.000000 5.530711 6.466275 8.546125 8.306503 8.834227 2.651852 6.505423 0.000000 6.361470 6.188415 8.783331 8.464940 9.976482 4.840052 5.219154 2.920953 0.000000 2.477250 1.501770 2.488812 3.114681 5.315966 4.286737 3.639716 6.072346 6.439662 0.000000 1.486863 2.483756 3.848154 3.684148 4.893530 2.909961 4.144768 4.911403 5.760710 1.539867 0.000000 2.933573 2.449692 1.453856 2.473019 4.526602 5.305114 4.734494 7.402528 7.957607 1.546908 2.556312 0.000000 2.491580 3.019424 2.486976 1.469303 3.122823 5.631107 5.086646 7.797350 8.416960 2.556313 2.954931 1.550800 0.000000 1.483528 3.567124 3.839001 2.514233 2.470703 4.593395 5.414905 6.850811 7.830260 2.926184 2.450161 2.542244 1.548070 0.000000 2.417230 2.870143 4.973161 4.740543 6.112616 2.425347 3.680222 3.682405 4.256942 2.489388 1.504018 3.871382 4.314853 3.753689 0.000000 2.422840 4.677150 5.054207 2.982536 1.470902 5.499801 6.191481 7.606359 8.568076 4.346792 3.770007 3.929207 2.572486 1.538017 4.833105 0.000000 3.211721 2.477612 5.115343 4.819136 6.876277 3.708277 2.429543 4.216784 3.748210 2.837429 2.523774 4.318167 4.794577 4.544628 1.420187 5.520352 0.000000 3.388860 1.415853 4.249182 3.920455 6.674707 4.954782 1.248251 5.706892 4.958863 2.515344 2.917620 3.779300 4.236629 4.432865 2.529905 5.384708 1.490340 0.000000 3.306056 4.275766 6.236182 6.008960 6.806650 1.392428 4.846118 2.363019 3.722391 3.761207 2.551588 5.056389 5.455125 4.622752 1.408158 5.567504 2.428734 3.804473 0.000000 4.449930 3.750467 6.445511 6.118053 8.115275 4.210755 2.887321 3.778337 2.468620 4.216692 3.831627 5.718272 6.187171 5.857897 2.466586 6.710017 1.412325 2.490318 2.818530 0.000000 4.526261 5.135107 7.383036 7.106890 8.063204 2.424129 5.105234 1.404227 2.416687 4.900694 3.859963 6.308717 6.724668 5.927519 2.467893 6.755506 2.820912 4.310309 1.424173 2.445496 0.000000 4.996612 4.918410 7.464163 7.151928 8.653627 3.718685 4.291513 2.526722 1.404830 5.076401 4.356579 6.580063 7.033302 6.453674 2.853247 7.262710 2.445298 3.792751 2.455849 1.409695 1.418630 0.000000 6.558167 7.558719 9.825928 9.322620 9.743158 3.945360 7.274431 1.483878 2.923680 7.337307 6.149727 8.678176 8.939013 7.918388 4.868309 8.478446 5.191145 6.647217 3.638118 4.479761 2.489881 3.118279 0.000000 3.445831 2.115772 2.748473 4.106972 6.300578 4.419746 3.944341 6.038461 6.364385 1.106227 2.195473 2.186499 3.513063 3.923393 2.778618 5.395547 3.053987 2.874028 3.887619 4.274416 4.919756 5.067764 7.380460 0.000000 2.128667 3.445332 4.184268 4.380717 4.956929 2.535248 5.198581 4.915208 6.254353 2.177627 1.109975 2.834522 3.334553 2.685870 2.161839 4.051819 3.414060 3.955763 2.703412 4.603284 4.111562 4.883121 6.247173 2.522466 0.000000 3.373542 3.394700 2.045780 3.415630 4.657564 5.181262 5.671408 7.470441 8.365189 2.149539 2.829133 1.106814 2.182886 2.832380 4.214582 4.272501 4.916175 4.625896 5.194016 6.289840 6.522430 6.983146 8.820211 2.452099 2.657704 0.000000 3.437635 4.033397 2.772788 2.044993 2.829773 6.458566 6.106157 8.754281 9.500124 3.508383 3.930844 2.190502 1.103222 2.176210 5.352564 2.837697 5.889381 5.305220 6.427811 7.286107 7.740358 8.110641 9.911970 4.344500 4.112269 2.480659 0.000000 2.124828 4.264806 4.140677 3.451747 2.641864 4.350630 6.237762 6.839785 8.183105 3.268794 2.661304 2.784906 2.175594 1.116684 4.039106 2.182127 5.070301 5.151828 4.689827 6.368819 6.077735 6.801936 7.986463 4.071605 2.411803 2.617668 2.484922 0.000000 2.816999 4.527887 5.070188 2.524660 2.054482 6.173726 5.806471 8.068908 8.675413 4.548055 4.195524 4.151875 2.701865 2.174758 5.137732 1.100397 5.554858 5.191237 6.018255 6.704858 7.101508 7.408714 8.869475 5.646872 4.708456 4.728408 3.010915 3.082959 0.000000 2.517734 5.171261 5.931758 3.905682 2.150868 5.077718 6.464667 7.055409 8.178707 4.828708 3.922267 4.692487 3.503601 2.170953 4.744576 1.107726 5.518642 5.639747 5.235212 6.567917 6.334991 6.937665 7.806719 5.841266 4.151437 4.974388 3.881633 2.609097 1.807023 0.000000 4.347880 2.668057 0.994971 2.340452 5.504236 7.035771 4.517179 8.837564 8.826460 2.816120 4.158420 1.985099 2.526556 3.972386 5.178096 4.990782 5.112075 4.025761 6.524824 6.404620 7.596954 7.537826 10.034113 3.256468 4.700421 2.850402 2.866310 4.508550 4.790843 5.902997 0.000000 2.740492 2.057791 3.058948 0.996484 4.317217 6.029782 3.479520 7.648947 7.582778 2.722854 3.278010 2.612998 2.014299 2.742193 4.085315 3.322794 3.964592 2.992598 5.403164 5.210047 6.387236 6.304724 8.620662 3.717630 4.163194 3.659573 2.875204 3.748052 2.840782 4.046278 2.511365 0.000000 5.224101 4.054632 6.813991 6.463425 8.789657 5.306896 2.556759 4.703899 2.748830 4.818944 4.685508 6.276182 6.742422 6.579326 3.446096 7.373761 2.162176 2.661959 3.914537 1.096508 3.449916 2.190812 5.222327 4.854514 5.540586 6.955904 7.839425 7.192793 7.225665 7.294594 6.651312 5.499152 0.000000 3.971752 6.288147 5.933355 4.451660 0.990667 6.324854 8.058335 8.706923 10.125919 5.608250 5.025841 4.854557 3.633997 2.763052 6.251190 2.025133 7.181254 7.150669 6.779727 8.403610 8.068440 8.806183 9.633469 6.514812 4.878867 4.773639 3.328495 2.537081 2.878938 2.358393 6.083021 5.038898 9.167571 0.000000 4.477733 6.042460 7.587559 7.421311 7.373754 0.997651 6.786117 2.067941 4.702664 5.245959 3.893461 6.295961 6.618728 5.532488 3.233946 6.338512 4.370693 5.725003 1.942100 4.600016 2.397303 3.810061 3.277451 5.307630 3.514329 6.143309 7.435169 5.260289 7.020822 5.809281 8.016175 6.972086 5.682144 7.090699 0.000000 6.776956 6.238540 8.915913 8.590213 10.398579 5.654444 4.937030 3.899519 0.989263 6.694082 6.198593 8.217494 8.690583 8.238002 4.720093 8.964564 3.927598 4.911559 4.434787 2.525545 3.252811 1.982285 3.863885 6.609736 6.807247 8.720673 9.789085 8.687164 8.961307 8.643310 8.874896 7.658891 2.383759 10.629893 5.609098 0.000000 6.256859 7.489176 9.833090 9.010379 9.267924 4.084733 7.157102 2.132801 3.253567 7.362010 6.100138 8.641424 8.713303 7.611995 4.880846 7.987204 5.186312 6.575042 3.759490 4.539656 2.772102 3.326173 1.105487 7.566913 6.288730 8.856670 9.677889 7.762618 8.325377 7.236932 9.964291 8.317706 5.256810 9.191852 3.530597 4.102874 0.000000 7.148675 7.768675 10.169215 9.742303 10.495710 4.730515 7.196365 2.130635 2.289060 7.698019 6.660632 9.123928 9.467090 8.566655 5.261717 9.174099 5.312254 6.718152 4.175264 4.348143 2.822565 2.964528 1.099668 7.666735 6.864299 9.337809 10.484995 8.715010 9.475305 8.561314 10.331851 8.967347 4.905777 10.456325 4.152092 3.138615 1.808610 0.000000 7.270903 8.446532 10.564069 10.139919 10.288873 4.328813 8.306086 2.058961 3.914855 8.088088 6.844368 9.372906 9.645224 8.554227 5.665344 9.104051 6.140263 7.616869 4.333781 5.507976 3.349943 4.138587 1.099868 8.090858 6.788067 9.408074 10.570202 8.502230 9.586223 8.383979 10.840554 9.491872 6.279685 10.083386 3.479820 4.849675 1.810914 1.814274 0.000000 C14H16O9 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 0 312.1443999999998 AuxInfo=1/0/N:23,20,16,17,22,14,15,13,19,12,21,11,10,18,5,9,4,6,3,7,8,1,2/CRV:2.3,4.3,5.3,7.3,9.3,11.3,14.3,20.1/rA:39OOOOOOO1OOCCCCCC3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;;;;s2;s1s10;s3s10;s4s12;s1s13;s11;s5s14;s15;s2s7s17;s6s15;s17;s8s19;s9s20s21;s8;s10;s11;s12;s13;s14;s16;s16;s3;s4;s20;s5;s6;s9;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4413653 0.1590874 0.1335438 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= 14535 NPrTT= 75222 LenC2= 12472 LenP2D= 39613. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 2.15D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 251 252 253 253 253 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1218.24451995329 -1218.11343320427 0.131086749026 -1218.45935787587 -0.345924671600 -1218.46043943686 -0.001081560996 -1218.58632796085 -0.125888523982 -1218.61359336906 -0.027265408214 -1218.61426373282 -0.000670363759 -1218.61465173793 -0.000388005116 -1218.61467806508 -0.000026327142 -1218.61467986381 -0.000001798731 -1218.61465882627 0.000021037541 -1218.61465919387 -0.000000367598 -1218.61465917404 0.000000019825 -1218.61465942194 -0.000000247901 -1218.61465945677 -0.000000034831 -1218.61465945845 -0.000000001675 -1218.61465945858 -0.000000000136 -1218.61465945866 -0.000000000075 -1218.61465945865 0.000000000011 -1218.61465946 19 1.213248771853e+03 -7.032580919641e+03 2.512737650539e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=602850275. IVT= 232852 IEndB= 232852 NGot= 13421772800 MDV= 12828018118 LenX= 12828018118 LenY= 12827949033 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= 34453 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 13421772144 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=602629067. 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.51D-14 1.00D-09 XBig12= 4.52D+02 1.26D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.51D-14 1.00D-09 XBig12= 1.43D+02 1.67D+00. 117 vectors produced by pass 2 Test12= 1.51D-14 1.00D-09 XBig12= 7.46D-01 6.26D-02. 117 vectors produced by pass 3 Test12= 1.51D-14 1.00D-09 XBig12= 5.13D-04 1.26D-03. 96 vectors produced by pass 4 Test12= 1.51D-14 1.00D-09 XBig12= 7.51D-08 3.89D-05. 9 vectors produced by pass 5 Test12= 1.51D-14 1.00D-09 XBig12= 6.13D-12 1.98D-07. 3 vectors produced by pass 6 Test12= 1.51D-14 1.00D-09 XBig12= 3.12D-15 4.26D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 576 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 189.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 251.483 8.445 189.092 -10.938 23.848 128.031 414.388 23.951 377.481 -22.303 93.756 242.206 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2524.900S 2017-04-17T08:28:34.000+02:00 -18.82629 -18.82584 -18.81703 -18.81311 -18.78375 -18.76805 -18.76610 -18.76018 -18.75922 -10.04223 -10.00466 -9.99717 -9.99597 -9.98193 -9.98130 -9.96902 -9.96643 -9.96308 -9.95849 -9.94973 -9.94513 -9.94324 -9.93596 -1.01460 -1.01337 -1.00174 -0.97954 -0.96363 -0.94345 -0.93737 -0.93034 -0.91814 -0.81506 -0.74984 -0.73052 -0.72036 -0.69976 -0.66697 -0.64069 -0.62620 -0.60599 -0.57449 -0.57236 -0.55745 -0.54590 -0.50879 -0.50019 -0.49408 -0.48385 -0.47769 -0.46447 -0.45395 -0.44381 -0.43922 -0.43332 -0.43148 -0.42024 -0.40881 -0.40428 -0.40223 -0.39728 -0.38977 -0.38127 -0.37582 -0.37053 -0.36109 -0.35785 -0.34771 -0.34604 -0.33382 -0.32397 -0.31422 -0.30707 -0.29714 -0.28893 -0.28466 -0.28014 -0.27506 -0.26093 -0.24487 -0.24076 -0.23083 -0.22653 -0.22093 -0.21667 -0.21433 -0.10185 -0.05664 -0.01427 -0.00808 0.01306 0.01570 0.02063 0.04884 0.05483 0.06367 0.06990 0.07636 0.09434 0.10215 0.10288 0.10587 0.10882 0.11883 0.12470 0.12924 0.13460 0.14379 0.14813 0.15075 0.15430 0.15516 0.16404 0.17000 0.17471 0.18061 0.18936 0.19102 0.19730 0.20183 0.20824 0.22228 0.22358 0.22999 0.23351 0.24127 0.24659 0.25781 0.26701 0.27005 0.27203 0.27914 0.27999 0.30443 0.30994 0.31902 0.32693 0.32948 0.33800 0.34597 0.35309 0.35861 0.36215 0.36708 0.37569 0.37864 0.38838 0.39213 0.39828 0.40297 0.41136 0.42361 0.42672 0.43305 0.43979 0.45037 0.45895 0.46312 0.48483 0.49469 0.50091 0.51768 0.52126 0.53614 0.54568 0.55319 0.55371 0.56902 0.59072 0.61845 0.62458 0.63958 0.65593 0.66333 0.67138 0.68364 0.68434 0.71159 0.72086 0.73203 0.75222 0.76985 0.77270 0.78385 0.79091 0.81112 0.82535 0.82834 0.83784 0.84055 0.85575 0.86507 0.87463 0.88140 0.88885 0.90445 0.91619 0.93144 0.93553 0.94964 0.96134 0.97124 0.98510 0.99825 1.00906 1.01197 1.01736 1.02341 1.04044 1.05850 1.06100 1.07327 1.08854 1.09211 1.10562 1.11412 1.11841 1.14456 1.15776 1.16422 1.18206 1.20157 1.21459 1.25706 1.27881 1.28647 1.34854 1.35882 1.39519 1.46906 1.62455 1.63813 1.67518 1.70404 1.72138 1.75162 1.76754 1.82771 1.86914 22.26059 22.43763 22.48385 22.49354 22.53329 22.53813 22.57103 22.59725 22.60327 22.62916 22.65593 22.66874 22.70119 22.78296 41.46761 41.48014 41.50355 41.50489 41.52068 41.52688 41.54795 41.56356 41.58020 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 O O O O O O O O O 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 -0.270904 -0.291819 -0.424918 -0.444041 -0.427603 -0.421410 -0.220830 -0.326602 -0.449094 -0.098994 -0.228225 -0.164938 -0.147950 -0.052444 0.389643 -0.413622 0.186628 0.122778 -0.069998 -0.609121 0.040574 0.283508 -0.506003 0.268287 0.260206 0.231113 0.264219 0.196870 0.255882 0.219770 0.365466 0.377281 0.269742 0.335565 0.389117 0.375525 0.225096 0.276013 0.235235 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 O O O O O O O O O C C C C C C C C C C C C C C -0.270904 -0.291819 -0.059452 -0.066759 -0.092038 -0.032293 -0.220830 -0.326602 -0.073569 0.169292 0.031981 0.066175 0.116269 0.144426 0.389643 0.062030 0.186628 0.122778 -0.069998 -0.339379 0.040574 0.283508 0.230340 0.00000 3.16091051e+00 1.72092333e+00 5.79157584e-01 2.51483103e+02 8.44525889e+00 1.89091698e+02 -1.09379153e+01 2.38482686e+01 1.28030968e+02 -9.1150 -0.0007 -0.0005 -0.0003 2.1902 4.5092 31.1885 42.9694 63.2279 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.1443 42.9590 63.2210 71.6538 86.6634 111.9048 124.6644 129.5532 153.4410 161.3332 169.6966 192.0520 199.8724 211.9974 218.2351 244.2133 260.1316 271.8318 301.0157 315.3396 316.8878 336.1976 344.9952 362.4053 391.7036 402.9953 415.7706 428.5108 450.8933 477.3643 485.6106 501.3715 527.3370 550.0366 569.4689 571.7786 576.7649 628.6016 634.6087 673.5619 690.4918 723.4333 751.4018 762.7647 792.2678 797.4179 837.2227 861.9493 868.3317 896.2338 911.6134 938.8094 950.9642 973.1015 984.0133 1007.9162 1019.3192 1032.8263 1047.5677 1051.9086 1093.0818 1108.2824 1116.8973 1122.4036 1154.3506 1170.8225 1174.3461 1203.3344 1220.4042 1233.0832 1237.8554 1241.4709 1248.2523 1269.8247 1282.1079 1297.0660 1311.0233 1326.4872 1336.4886 1347.2506 1347.4750 1360.4943 1379.5168 1384.2714 1396.2467 1402.6917 1432.1829 1454.9146 1463.8270 1474.9688 1479.8159 1499.1613 1606.3319 1618.9366 1651.4038 2910.2180 2979.8786 2994.7406 2999.7192 3020.0513 3031.3864 3071.2824 3109.5413 3112.3544 3137.1015 3147.2179 3460.2833 3475.4639 3509.8129 3559.7430 3585.0001 6.0869 5.3454 3.7753 4.2262 3.4210 5.4636 2.4115 6.6852 5.9240 2.2329 5.4147 5.0985 3.6172 6.1538 3.9354 3.8395 6.0507 7.2204 5.6026 1.4740 2.6465 6.3650 4.6620 1.3472 4.3601 5.3572 5.1588 1.3165 5.3944 5.8317 2.5411 5.3834 1.8110 5.9923 1.3665 2.9696 6.1631 6.2773 5.0325 5.3273 4.8409 9.7049 5.3560 4.6718 5.3605 5.2274 4.9715 1.8171 3.5917 3.2448 3.9618 5.5969 2.7791 4.7873 4.3998 6.1669 4.5112 3.1248 2.7624 2.5610 1.7228 4.0525 1.4980 2.5148 1.3756 1.5143 1.4833 1.2985 1.4921 1.5995 1.4225 2.1333 1.2307 1.2455 1.4494 1.6231 1.3436 2.2320 1.4387 1.4599 1.8589 1.7960 1.3292 1.2066 1.1755 7.2141 1.3286 1.0737 1.0732 2.0644 1.3471 4.2655 7.9118 7.9385 11.3813 1.0822 1.0837 1.0331 1.0659 1.0843 1.0864 1.0866 1.0994 1.0994 1.0918 1.1061 1.0637 1.0652 1.0648 1.0665 1.0662 0.0035 0.0058 0.0089 0.0128 0.0151 0.0403 0.0221 0.0661 0.0822 0.0342 0.0919 0.1108 0.0851 0.1630 0.1104 0.1349 0.2412 0.3143 0.2991 0.0864 0.1566 0.4239 0.3269 0.1043 0.3941 0.5126 0.5254 0.1424 0.6462 0.7830 0.3531 0.7973 0.2967 1.0681 0.2611 0.5720 1.2079 1.4614 1.1941 1.4240 1.3599 2.9925 1.7817 1.6015 1.9824 1.9584 2.0531 0.7954 1.5956 1.5356 1.9398 2.9064 1.4807 2.6709 2.5100 3.6912 2.7616 1.9639 1.7861 1.6696 1.2128 2.9327 1.1010 1.8666 1.0800 1.2230 1.2052 1.1078 1.3094 1.4329 1.2842 1.9372 1.1298 1.1832 1.4037 1.6089 1.3606 2.3140 1.5141 1.5613 1.9886 1.9586 1.4903 1.3623 1.3502 8.3629 1.6057 1.3390 1.3549 2.6461 1.7381 5.6483 12.0281 12.2587 18.2872 5.4003 5.6699 5.4592 5.6508 5.8268 5.8820 6.0388 6.2635 6.2744 6.3306 6.4553 7.5041 7.5804 7.7287 7.9624 8.0734 0.2633 1.9639 4.1986 2.6278 3.6712 0.9759 2.9334 1.6274 14.6189 3.4048 3.8323 9.5270 9.7259 0.1668 2.6337 7.7375 2.1119 11.6939 10.6001 133.9744 44.8743 16.0283 6.3410 107.9562 16.0875 9.9971 4.3927 68.2441 0.9861 6.9530 86.5809 23.1018 110.5370 11.3246 87.3064 66.3109 8.1607 3.6790 2.6458 15.0644 26.4837 16.2512 26.5993 16.8456 9.1149 25.8755 8.2299 18.3727 14.0017 16.5073 19.4350 205.7130 17.6431 75.3419 78.8346 119.8620 249.1309 126.2807 41.3624 105.0158 13.7243 170.3094 24.9925 67.0046 2.3904 46.1049 91.7561 49.9223 59.7524 26.2937 17.7414 139.5799 10.9863 15.9513 21.1758 78.9587 13.4401 166.4098 18.8958 16.0964 125.2870 60.0188 15.3115 24.5773 31.3370 59.1104 14.4942 15.5679 6.7865 92.2843 7.0464 26.2152 74.1974 133.4794 204.2304 59.1316 12.5616 67.4830 41.5373 11.8112 28.6653 21.3266 28.7864 5.6440 6.0823 7.9870 89.5777 57.7931 27.1119 9.6208 61.9985 8 8 8 8 8 8 8 8 8 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 0.02 0.00 0.04 0.00 -0.06 0.00 -0.07 -0.06 -0.16 0.07 0.08 -0.13 0.09 0.16 0.14 -0.06 0.02 -0.07 0.08 -0.15 0.17 -0.05 0.07 -0.11 0.01 0.02 0.04 -0.04 -0.05 -0.01 -0.01 -0.05 0.03 -0.05 -0.05 -0.07 0.01 0.01 -0.06 0.03 0.03 0.05 -0.01 -0.05 0.04 0.07 0.14 0.10 0.02 -0.07 0.09 0.04 -0.10 0.10 -0.03 -0.01 -0.02 0.03 -0.05 0.10 -0.03 0.02 -0.03 0.00 -0.01 0.04 -0.13 0.09 -0.20 -0.08 -0.05 0.01 -0.02 -0.08 0.05 -0.09 -0.09 -0.05 -0.01 -0.01 -0.09 0.04 -0.04 0.10 0.05 0.21 0.04 0.09 0.14 0.17 0.02 -0.05 -0.19 0.09 0.13 -0.14 0.05 -0.07 0.14 0.11 0.10 0.21 -0.07 0.05 -0.11 0.03 0.00 0.08 -0.21 0.04 -0.18 -0.10 0.11 -0.22 -0.12 0.12 -0.26 -0.06 0.02 -0.07 0.02 0.01 -0.06 0.07 -0.04 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