Gaussian 09 GINC-KIMIK2021 CBGUSER 000125469 EM64L-G09RevD.01 18-Jul-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 308.2002999999998 0 1 AuxInfo=1/0/N:18,20,24,22,11,16,14,12,17,15,19,21,8,9,7,13,6,10,23,3,4,5,2,1/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.1,22.1/rA:44OOO1OO1C3C3C3C3C3CC3C3C3C3C3C3CC3CC3CC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s1s6;s8;s7;s2s10;s8;s9s13;s12s14;s9;s11;s17;s19;s1s3;s2;s4s5s19;s21;s11;s11;s12;s14;s15;s16;s17;s18;s18;s18;s20;s20;s20;s22;s22;s22;s24;s24;s24;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6713.inp" -scrdir="/scratch/" chk=000125469.chk nprocshared=4 mem=7GB #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 000125469 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 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 1 1 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 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 1 1 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 4 4 5 6 6 6 7 7 8 8 9 9 10 11 11 11 12 12 13 14 14 15 16 17 17 18 18 18 19 19 20 20 20 21 22 22 22 24 24 24 10 21 13 22 21 23 44 23 7 8 10 9 12 11 14 15 17 13 18 25 26 16 27 15 16 28 29 30 19 31 32 33 34 20 23 35 36 37 24 38 39 40 41 42 43 1.3668 1.4023 1.3629 1.4259 1.2238 1.3542 0.9809 1.2216 1.4152 1.4043 1.4044 1.4044 1.4044 1.4983 1.3951 1.3952 1.4614 1.3951 1.524 1.0913 1.1006 1.3951 1.0872 1.3916 1.3917 1.0871 1.0884 1.0862 1.3504 1.088 1.096 1.0944 1.0925 1.502 1.4908 1.0952 1.0952 1.0938 1.5 1.0935 1.0946 1.0946 1.0926 1.0936 1.092 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A74 A75 10 13 23 7 7 8 6 6 9 6 6 11 7 7 15 1 1 6 8 8 8 18 18 25 7 7 16 2 2 10 8 8 16 9 9 13 12 12 14 9 9 19 11 11 11 32 32 33 17 17 20 19 19 19 35 35 36 1 1 3 2 2 2 38 38 39 4 4 5 21 21 21 41 41 42 1 2 4 6 6 6 7 7 7 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123.5598 110.7084 125.7313 109.5004 109.3026 110.3028 109.0391 110.4277 108.2371 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 10 10 22 22 13 13 13 44 44 8 8 10 10 7 7 10 10 7 7 8 8 6 6 12 12 6 6 9 9 6 6 6 14 14 14 6 6 11 11 7 7 17 17 7 7 15 15 1 1 6 6 8 8 8 25 25 25 26 26 26 7 7 27 27 2 2 10 10 8 8 28 28 9 9 31 31 17 17 17 23 23 23 17 17 20 20 1 1 1 3 3 3 1 1 1 1 2 2 2 2 2 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 19 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 10 10 21 21 13 13 22 22 22 23 23 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 12 12 12 12 11 11 11 11 11 11 14 14 14 14 15 15 15 15 17 17 17 17 13 13 13 13 18 18 18 18 18 18 18 18 18 16 16 16 16 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 20 20 23 23 23 23 24 24 24 24 24 24 6 13 3 24 10 15 38 39 40 5 19 9 12 9 12 11 14 11 14 1 13 1 13 15 17 15 17 16 27 16 27 18 25 26 18 25 26 16 28 16 28 13 29 13 29 19 31 19 31 2 15 2 15 32 33 34 32 33 34 32 33 34 14 30 14 30 9 29 9 29 12 30 12 30 20 23 20 23 35 36 37 35 36 37 4 5 4 5 41 42 43 41 42 43 120.0029 -60.0067 -0.1159 179.9974 -90.0063 89.9974 178.9974 60.0627 -62.1318 -0.1181 -179.8621 179.999 0.0038 -0.0036 -179.9987 179.9554 0.0037 -0.042 -179.9937 179.9918 0.0018 -0.0109 179.9991 0.0028 179.9426 179.9978 -0.0624 -0.0077 -179.8004 179.9973 0.2045 -89.9573 40.8171 152.6749 89.9967 -139.2289 -27.3711 -0.0075 179.7114 -179.9631 -0.2442 0.0 179.8889 -179.9436 -0.0547 90.1801 -88.6722 -89.8777 91.27 0.0142 -179.9896 -179.9953 0.001 -64.5425 176.6947 55.2205 164.1969 45.4341 -76.0401 53.8907 -64.8721 173.6537 0.004 -179.8859 179.8059 -0.084 179.9945 0.104 -0.0018 -179.8923 0.0036 179.8935 -179.7226 0.1672 2.0754 -179.4386 -179.1537 -0.6677 119.5173 -120.2438 -0.4154 -58.9325 61.3064 -178.8652 179.7307 -0.0065 -1.6693 178.5934 -70.1947 170.4183 51.5279 109.9163 -9.4708 -128.3612 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 224 264 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= 17020 NPrTT= 87300 LenC2= 14661 LenP2D= 46065. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 1.57D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 224 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00155 0.00222 0.00372 0.00723 0.00790 0.00843 0.00903 0.01354 0.01441 0.01521 0.01665 0.01894 0.01913 0.02007 0.02041 0.02076 0.02090 0.02123 0.02148 0.02165 0.02171 0.02178 0.02190 0.02231 0.02299 0.02404 0.02691 0.03498 0.03684 0.04330 0.05342 0.05417 0.05627 0.05855 0.06228 0.07047 0.07267 0.07359 0.07491 0.09323 0.10156 0.10713 0.13151 0.14371 0.14977 0.15618 0.15931 0.15981 0.15992 0.15999 0.16001 0.16004 0.16006 0.16015 0.16034 0.16060 0.16069 0.16126 0.16172 0.16240 0.16573 0.20494 0.21663 0.22053 0.23044 0.23303 0.23525 0.23789 0.24401 0.24679 0.24847 0.24904 0.25002 0.25009 0.25148 0.25889 0.26491 0.26977 0.28520 0.29816 0.31538 0.32233 0.32406 0.32725 0.33594 0.33683 0.34023 0.34115 0.34191 0.34224 0.34296 0.34342 0.34379 0.34425 0.34511 0.34531 0.34591 0.34734 0.34946 0.35018 0.35115 0.35186 0.35259 0.35471 0.35767 0.36912 0.39783 0.39986 0.41119 0.42676 0.43785 0.44439 0.45695 0.45771 0.46181 0.46519 0.46867 0.47336 0.50729 0.51226 0.51890 0.53777 0.57012 0.68532 0.90368 0.93197 RFO step: Lambda=-8.91538929D-09. 1 2 0.00067928 0.00000023 0.00000014 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 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 2.69906 2.71528 2.67218 2.79652 2.34101 2.66188 1.88039 2.37846 2.76505 2.74627 2.72269 2.74912 2.70600 2.88622 2.65262 2.65322 2.78285 2.65304 2.93602 2.07954 2.09137 2.63299 2.06641 2.67379 2.68631 2.07263 2.06450 2.06943 2.60136 2.07716 2.08864 2.09012 2.08574 2.86114 2.81983 2.09213 2.08289 2.08318 2.85190 2.07987 2.09058 2.09218 2.08778 2.07754 2.08421 2.05449 1.98827 1.88855 2.07760 2.03206 2.17338 2.10902 2.08012 2.09380 2.17986 2.06940 2.03382 2.08000 2.09871 2.10262 2.13189 2.02213 2.12849 1.96056 1.94197 1.88505 1.91393 1.88996 1.86912 2.11137 2.08507 2.08646 2.10473 2.06983 2.10668 2.13820 2.06571 2.07920 2.10810 2.11860 2.05404 2.08956 2.10015 2.09335 2.23956 2.03531 2.00809 1.93122 1.93253 1.94901 1.88445 1.87191 1.89235 2.20768 2.00894 2.06605 1.94533 1.92626 1.93971 1.85664 1.88788 1.90556 2.14841 1.90215 2.23248 1.84139 1.93606 1.92863 1.92557 1.91673 1.91446 2.10666 1.95796 2.21856 1.91159 1.91530 1.93027 1.90549 1.87636 1.92430 1.95611 -1.22430 -0.20689 2.95220 -1.37118 1.83705 3.11599 1.03077 -1.09642 -0.00127 3.13951 3.12788 0.01028 0.00447 -3.11313 3.12639 0.00073 -0.03497 3.12256 -3.13416 0.04860 0.02673 -3.07369 -0.04334 3.03332 3.07408 -0.13246 -0.01819 3.09725 -3.13600 -0.02057 -1.55519 0.59818 2.64488 1.57076 -2.55905 -0.51235 -0.00446 -3.13306 -3.13145 0.02314 0.03062 3.09530 -3.04588 0.01880 2.53959 -0.62635 -0.66779 2.44945 0.04356 3.11710 -3.13677 -0.06323 -1.05861 3.13578 1.02520 3.05559 0.96680 -1.14379 1.02164 -1.06716 3.10545 0.01469 3.13963 -3.10072 0.02421 3.09658 0.02914 0.02170 -3.04574 -0.00316 -3.12816 3.12534 0.00034 -0.09415 3.08290 3.07148 -0.03466 1.78360 -2.44051 -0.32373 -1.39448 0.66459 2.78137 3.13375 -0.00871 0.02456 -3.11791 -1.23895 2.95270 0.82596 1.92122 -0.17031 -2.29705 0.00003 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00015 0.00016 0.00007 0.00003 0.00006 0.00002 -0.00013 -0.00006 -0.00004 0.00004 -0.00002 0.00002 -0.00008 -0.00004 0.00003 0.00006 0.00001 0.00003 0.00004 0.00004 0.00004 0.00001 0.00001 0.00001 -0.00005 -0.00004 -0.00003 -0.00002 -0.00010 -0.00008 -0.00008 -0.00027 -0.00025 -0.00025 0.00017 -0.00013 -0.00002 -0.00002 0.00003 0.00005 0.00000 -0.00003 0.00001 -0.00002 -0.00004 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 0.00000 -0.00001 0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00004 0.00002 0.00001 0.00002 -0.00002 0.00000 -0.00001 -0.00002 0.00003 0.00003 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 -0.00007 0.00006 0.00003 0.00001 0.00000 -0.00002 0.00001 -0.00003 0.00000 0.00003 -0.00003 0.00005 -0.00001 -0.00005 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00004 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-0.00018 0.00000 -0.00003 -0.00001 -0.00003 -0.00033 -0.00026 -0.00027 -0.00045 -0.00038 -0.00039 2.69922 2.71515 2.67216 2.79649 2.34105 2.66193 1.88040 2.37843 2.76506 2.74625 2.72265 2.74911 2.70600 2.88622 2.65262 2.65324 2.78285 2.65303 2.93601 2.07954 2.09138 2.63300 2.06640 2.67380 2.68631 2.07263 2.06450 2.06943 2.60136 2.07717 2.08864 2.09011 2.08575 2.86115 2.81985 2.09213 2.08288 2.08319 2.85193 2.07988 2.09058 2.09218 2.08778 2.07755 2.08421 2.05445 1.98829 1.88855 2.07762 2.03204 2.17338 2.10901 2.08010 2.09383 2.17989 2.06940 2.03380 2.08001 2.09871 2.10262 2.13190 2.02206 2.12855 1.96060 1.94198 1.88505 1.91391 1.88997 1.86909 2.11137 2.08510 2.08643 2.10478 2.06982 2.10663 2.13819 2.06571 2.07921 2.10811 2.11859 2.05404 2.08957 2.10014 2.09336 2.23960 2.03529 2.00806 1.93123 1.93252 1.94900 1.88446 1.87190 1.89236 2.20768 2.00892 2.06606 1.94531 1.92628 1.93970 1.85666 1.88787 1.90556 2.14844 1.90221 2.23238 1.84140 1.93607 1.92863 1.92555 1.91671 1.91447 2.10665 1.95795 2.21858 1.91157 1.91526 1.93031 1.90546 1.87639 1.92430 1.95551 -1.22482 -0.20662 2.95235 -1.37039 1.83792 3.11599 1.03077 -1.09644 -0.00125 3.13951 3.12768 0.01007 0.00423 -3.11337 3.12679 0.00097 -0.03453 3.12284 -3.13390 0.04877 0.02694 -3.07356 -0.04320 3.03349 3.07421 -0.13228 -0.01817 3.09728 -3.13598 -0.02053 -1.55585 0.59752 2.64419 1.57026 -2.55956 -0.51289 -0.00457 -3.13308 -3.13170 0.02297 0.03067 3.09530 -3.04586 0.01876 2.53958 -0.62630 -0.66777 2.44954 0.04356 3.11703 -3.13669 -0.06322 -1.05821 3.13617 1.02559 3.05597 0.96717 -1.14342 1.02206 -1.06674 3.10586 0.01481 3.13968 -3.10062 0.02425 3.09639 0.02899 0.02158 -3.04581 -0.00323 -3.12816 3.12518 0.00025 -0.09404 3.08300 3.07152 -0.03462 1.78338 -2.44071 -0.32392 -1.39470 0.66440 2.78119 3.13375 -0.00874 0.02455 -3.11795 -1.23928 2.95244 0.82569 1.92077 -0.17070 -2.29744 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000005 0.002900 0.000679 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.763015e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 2 2 3 4 4 5 6 6 6 7 7 8 8 9 9 10 11 11 11 12 12 13 14 14 15 16 17 17 18 18 18 19 19 20 20 20 21 22 22 22 24 24 24 10 21 13 22 21 23 44 23 7 8 10 9 12 11 14 15 17 13 18 25 26 16 27 15 16 28 29 30 19 31 32 33 34 20 23 35 36 37 24 38 39 40 41 42 43 1.4283 1.4369 1.4141 1.4799 1.2388 1.4086 0.9951 1.2586 1.4632 1.4533 1.4408 1.4548 1.432 1.5273 1.4037 1.404 1.4726 1.4039 1.5537 1.1004 1.1067 1.3933 1.0935 1.4149 1.4215 1.0968 1.0925 1.0951 1.3766 1.0992 1.1053 1.106 1.1037 1.5141 1.4922 1.1071 1.1022 1.1024 1.5092 1.1006 1.1063 1.1071 1.1048 1.0994 1.1029 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A74 A75 10 13 23 7 7 8 6 6 9 6 6 11 7 7 15 1 1 6 8 8 8 18 18 25 7 7 16 2 2 10 8 8 16 9 9 13 12 12 14 9 9 19 11 11 11 32 32 33 17 17 20 19 19 19 35 35 36 1 1 3 2 2 2 38 38 39 4 4 5 21 21 21 41 41 42 1 2 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 24 24 24 21 22 44 8 10 10 9 12 12 11 14 14 15 17 17 6 13 13 18 25 26 25 26 26 16 27 27 10 15 15 16 28 28 13 29 29 14 30 30 19 31 31 32 33 34 33 34 34 20 23 23 35 36 37 36 37 37 3 24 24 38 39 40 39 40 40 5 19 19 41 42 43 42 43 43 117.7134 113.9196 108.2057 119.0375 116.4282 124.5253 120.8377 119.182 119.9661 124.897 118.5681 116.5291 119.1754 120.2475 120.4714 122.1485 115.8593 121.9535 112.332 111.2666 108.0056 109.6599 108.2868 107.0926 120.9724 119.4656 119.5451 120.592 118.5924 120.7037 122.5098 118.3566 119.1295 120.7853 121.3867 117.6876 119.7229 120.33 119.9402 128.3172 116.6148 115.0548 110.6508 110.7258 111.6698 107.9709 107.2526 108.4236 126.491 115.1036 118.3757 111.4593 110.3665 111.1371 106.3777 108.1677 109.1808 123.0946 108.9852 127.9114 105.5038 110.9278 110.5024 110.3268 109.8204 109.6907 120.7026 112.1831 127.1143 109.5259 109.7383 110.5963 109.1763 107.5076 110.2541 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 21 10 10 22 22 13 13 13 44 44 8 8 10 10 7 7 10 10 7 7 8 8 6 6 12 12 6 6 9 9 6 6 6 14 14 14 6 6 11 11 7 7 17 17 7 7 15 15 1 1 6 6 8 8 8 25 25 25 26 26 26 7 7 27 27 2 2 10 10 8 8 28 28 9 9 31 31 17 17 17 23 23 23 17 17 20 20 1 1 1 3 3 1 1 1 1 2 2 2 2 2 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 19 19 19 19 19 19 19 19 19 19 21 21 21 21 21 10 10 21 21 13 13 22 22 22 23 23 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 12 12 12 12 11 11 11 11 11 11 14 14 14 14 15 15 15 15 17 17 17 17 13 13 13 13 18 18 18 18 18 18 18 18 18 16 16 16 16 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 20 20 23 23 23 23 24 24 24 24 24 6 13 3 24 10 15 38 39 40 5 19 9 12 9 12 11 14 11 14 1 13 1 13 15 17 15 17 16 27 16 27 18 25 26 18 25 26 16 28 16 28 13 29 13 29 19 31 19 31 2 15 2 15 32 33 34 32 33 34 32 33 34 14 30 14 30 9 29 9 29 12 30 12 30 20 23 20 23 35 36 37 35 36 37 4 5 4 5 41 42 43 41 42 112.0768 -70.1473 -11.8538 169.1487 -78.5628 105.2551 178.5334 59.059 -62.8204 -0.0727 179.8807 179.2141 0.5888 0.256 -178.3693 179.129 0.0419 -2.0034 178.9094 -179.5742 2.7848 1.5315 -176.1096 -2.483 173.7962 176.1316 -7.5892 -1.0421 177.4592 -179.6797 -1.1783 -89.1059 34.2733 151.5404 89.9981 -146.6228 -29.3556 -0.2557 -179.511 -179.4189 1.3258 1.7547 177.3476 -174.516 1.0769 145.5079 -35.8874 -38.2615 140.3432 2.4958 178.5969 -179.7236 -3.6226 -60.6538 179.6672 58.7398 175.0724 55.3933 -65.5341 58.5355 -61.1436 177.929 0.8418 179.8874 -177.6584 1.3872 177.4211 1.6695 1.2435 -174.5081 -0.1809 -179.2302 179.0689 0.0195 -5.3944 176.637 175.9826 -1.986 102.1928 -139.8312 -18.5485 -79.8979 38.078 159.3607 179.5509 -0.4993 1.407 -178.6431 -70.9867 169.1774 47.324 110.0778 -9.7581 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 308.2002999999998 AuxInfo=1/0/N:18,20,24,22,11,16,14,12,17,15,19,21,8,9,7,13,6,10,23,3,4,5,2,1/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.1,22.1/rA:44OOO1OO1C3C3C3C3C3CC3C3C3C3C3C3CC3CC3CC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s1s6;s8;s7;s2s10;s8;s9s13;s12s14;s9;s11;s17;s19;s1s3;s2;s4s5s19;s21;s11;s11;s12;s14;s15;s16;s17;s18;s18;s18;s20;s20;s20;s22;s22;s22;s24;s24;s24;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.709047 0.000000 2.340894 2.665198 0.000000 8.785336 7.728688 9.405010 0.000000 8.403702 7.327738 8.531710 2.270451 0.000000 2.430178 3.681201 3.735970 6.963855 6.519593 0.000000 3.703324 4.171334 4.631228 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0.22501 0.51621 0.22374 0.51974 0.26071 0.51855 0.22302 0.52067 0.23368 0.51436 0.21219 0.52101 0.24597 0.51192 0.20158 0.51455 0.25323 0.51687 0.27078 0.51818 0.23824 0.51049 0.24859 0.51024 0.24680 0.51291 0.24738 0.51689 0.24546 0.51854 0.25710 0.51904 0.26201 0.50758 0.24832 0.50806 0.24024 0.51002 0.23483 0.47839 0.14083 -0.9574 -0.4667 -4.5931 4.7150 -119.0906 -129.0854 -149.4830 1.7069 -1.4255 -9.2352 13.4624 3.4676 -16.9300 1.7069 -1.4255 -9.2352 56.4019 -6.9088 -0.1337 4.9087 8.9024 -60.1115 -7.2627 3.7691 -23.8898 13.9356 -6496.0885 -2637.1102 -704.1289 -45.3557 -235.3983 -43.0839 -43.9491 7.2290 10.8841 -1746.1252 -1663.0691 -612.4899 -31.9522 69.4391 -3.5226 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 308.2002999999998 AuxInfo=1/0/N:18,20,24,22,11,16,14,12,17,15,19,21,8,9,7,13,6,10,23,3,4,5,2,1/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.1,22.1/rA:44OOO1OO1C3C3C3C3C3CC3C3C3C3C3C3CC3CC3CC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s1s6;s8;s7;s2s10;s8;s9s13;s12s14;s9;s11;s17;s19;s1s3;s2;s4s5s19;s21;s11;s11;s12;s14;s15;s16;s17;s18;s18;s18;s20;s20;s20;s22;s22;s22;s24;s24;s24;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.747914 0.000000 2.354373 3.187017 0.000000 9.080080 7.551401 9.441836 0.000000 8.547265 7.570927 8.705510 2.319212 0.000000 2.511147 3.779100 3.725932 7.454103 6.559063 0.000000 3.805549 4.251744 4.696726 6.125488 5.130310 1.463200 0.000000 3.024652 5.008625 4.312324 8.623486 7.533231 1.453263 2.513399 0.000000 4.275263 3.726419 4.908405 4.966803 4.307199 2.537636 1.454769 3.852500 0.000000 1.428280 2.447697 2.796755 7.706266 7.128741 1.440783 2.468479 2.561499 2.850486 0.000000 2.863920 5.423123 4.218279 10.053548 9.025944 2.642796 3.954163 1.527323 5.178430 3.144615 0.000000 5.003704 5.682898 5.874746 6.230033 4.892258 2.496928 1.431952 2.866888 2.499573 3.782496 4.389666 0.000000 2.400038 1.414057 3.184401 6.834736 6.573439 2.487543 2.838169 3.839682 2.450878 1.403927 4.547355 4.269131 0.000000 4.423541 6.221863 5.545888 8.625863 7.303979 2.456294 2.835110 1.403705 4.289707 3.808567 2.493646 2.434367 4.940816 0.000000 3.717134 2.432398 4.260856 5.431031 5.212680 2.889918 2.465573 4.341870 1.404026 2.449799 5.392463 3.771505 1.414910 5.132748 0.000000 5.254212 6.519745 6.230594 7.548130 6.101022 2.863710 2.458730 2.477095 3.781002 4.301507 3.834366 1.393319 5.130948 1.421535 4.923221 0.000000 5.742361 4.925955 6.179647 3.648139 2.846078 3.880345 2.538366 5.050108 1.472622 4.319025 6.474919 2.916738 3.798088 5.180306 2.497377 4.308457 0.000000 3.344119 5.883473 3.792944 10.788473 9.584996 3.482785 4.738151 2.559285 5.886631 3.807308 1.553673 5.176485 5.144859 3.342998 6.036150 4.614542 7.143880 0.000000 6.701981 5.428665 7.178042 2.407908 2.465221 5.063630 3.786868 6.286279 2.564635 5.312139 7.681921 4.148326 4.532285 6.439082 3.131859 5.529820 1.376580 8.423238 0.000000 6.756720 5.092081 7.434900 2.743919 3.779332 5.539505 4.498591 6.846856 3.192577 5.484063 8.115675 5.115481 4.483296 7.197698 3.204058 6.461267 2.581912 8.974670 1.514051 0.000000 1.436863 3.010592 1.238811 9.775533 9.174203 3.531322 4.736019 3.986926 5.075103 2.452213 3.637310 5.940110 3.075776 5.345532 4.384789 6.193537 6.475250 3.491220 7.444020 7.548809 0.000000 3.148698 1.479853 4.227487 8.187433 8.478263 4.483665 5.059202 5.567480 4.618735 3.176025 5.806948 6.440607 2.426195 6.807513 3.391226 7.195577 5.812048 6.488041 6.156587 5.527968 3.659572 0.000000 8.084048 6.839951 8.394640 1.408605 1.258628 6.290234 4.911083 7.407394 3.849683 6.675763 8.864830 4.944983 5.950624 7.358354 4.543555 6.263756 2.421683 9.536362 1.492191 2.581939 8.768042 7.621941 0.000000 2.398550 3.951249 2.471781 11.134021 10.638973 4.797514 6.100042 5.017869 6.474529 3.728052 4.268916 7.269460 4.323475 6.384504 5.707421 7.393261 7.900831 4.052846 8.814587 8.783690 1.509161 4.154296 10.180726 0.000000 2.218097 4.875543 3.981392 10.183726 9.386844 2.838678 4.259866 2.182413 5.293942 2.867957 1.100444 4.946512 4.209694 3.361548 5.249947 4.602186 6.689192 2.185248 7.791911 8.024219 3.123647 5.044924 9.083217 3.535056 0.000000 3.861895 6.415458 5.307296 10.681816 9.613788 3.468261 4.628054 2.145342 5.944429 4.128056 1.106708 4.797167 5.513014 2.571532 6.283809 3.975535 7.162836 2.172038 8.358351 8.807445 4.679542 6.672853 9.493836 5.142175 1.775298 0.000000 5.957515 6.284540 6.720478 5.444749 3.983970 3.488327 2.187851 3.959863 2.714137 4.653435 5.481838 1.093496 4.896245 3.425109 4.108722 2.153988 2.536445 6.240630 3.617767 4.754808 6.868528 7.059834 4.155316 8.238763 6.023596 5.856022 0.000000 5.094299 7.148736 6.211840 9.637408 8.247527 3.447681 3.931808 2.153088 5.386295 4.705269 2.637660 3.420946 5.925933 1.096787 6.207110 2.177525 6.245128 3.351732 7.497345 8.263184 5.950749 7.666486 8.365832 6.828581 3.612033 2.291586 4.320653 0.000000 4.550438 2.613889 4.848217 4.958032 5.098727 3.980099 3.470452 5.432821 2.182326 3.418203 6.451643 4.675723 2.152206 6.204882 1.092488 5.909160 2.740609 7.041773 2.923360 2.702671 5.059175 3.522670 4.279645 6.315030 6.253183 7.358655 4.836740 7.285569 0.000000 6.328073 7.595136 7.260174 7.881530 6.292138 3.958643 3.452773 3.458355 4.661831 5.396470 4.678183 2.163697 6.197685 2.184925 5.894425 1.095095 4.938404 5.388898 6.081680 7.105426 7.250351 8.260364 6.608991 8.427310 5.515165 4.630636 2.485646 2.502008 6.832368 0.000000 6.289313 5.761361 6.548054 3.892354 2.393348 4.205304 2.796861 5.177605 2.197074 4.880050 6.653026 2.722820 4.568948 5.069588 3.380486 4.027002 1.099186 7.200258 2.093979 3.523131 6.950887 6.746157 2.500861 8.420850 7.034527 7.286791 2.110995 6.073301 3.697827 4.489267 0.000000 4.293649 6.684837 4.518936 10.916451 9.508713 3.895871 4.927052 2.828960 6.166142 4.508090 2.201528 5.089575 5.815789 3.156267 6.523410 4.346599 7.280802 1.105260 8.617268 9.331673 4.430031 7.397533 9.603295 5.092176 3.103611 2.507336 6.097385 2.971913 7.542542 4.956239 7.170295 0.000000 3.819888 6.465994 4.246129 11.822805 10.673710 4.446553 5.771760 3.516638 6.886536 4.582764 2.203070 6.239205 5.903081 4.288809 6.922603 5.625017 8.187629 1.106042 9.441068 9.913717 3.797055 6.931337 10.592980 3.940097 2.507406 2.525861 7.312997 4.131255 7.901108 6.354672 8.285278 1.788650 0.000000 2.900926 5.197058 2.780668 10.368008 9.204380 3.303154 4.526720 2.829074 5.482640 3.358011 2.213263 5.174685 4.559987 3.795852 5.482860 4.880399 6.749903 1.103725 8.009414 8.550157 2.713318 5.968811 9.130904 3.480299 2.584817 3.104790 6.199378 4.060983 6.416244 5.747540 6.838864 1.778601 1.792529 0.000000 6.994119 4.966155 7.416958 2.983023 4.221608 6.070267 5.139748 7.456191 3.725408 5.800840 8.652068 5.906658 4.620578 7.932227 3.399773 7.272438 3.203628 9.397243 2.178188 1.107110 7.617460 5.455988 3.036192 8.822280 8.501017 9.430978 5.602811 9.017986 2.577238 7.972473 4.114224 9.801708 10.308438 8.860787 0.000000 7.694481 6.075106 8.500884 2.428781 3.959885 6.408058 5.321158 7.642058 4.127490 6.433293 8.933497 5.758785 5.486415 7.885515 4.250749 7.062681 3.379128 9.880182 2.160743 1.102218 8.560822 6.356605 2.729673 9.760104 8.843480 9.547624 5.274577 8.916904 3.782177 7.600864 4.189852 10.216627 10.819492 9.520222 1.768822 0.000000 5.939164 4.374948 6.876949 3.800469 4.597015 4.887175 4.037062 6.186978 2.847368 4.735195 7.366039 4.813475 3.768511 6.654840 2.672809 6.083046 2.752898 8.318463 2.170551 1.102372 6.835697 4.635607 3.489376 7.992376 7.179424 8.041844 4.658811 7.706382 2.354831 6.817842 3.815236 8.763555 9.204828 7.943551 1.789409 1.796808 0.000000 3.867525 2.066900 4.561799 8.866412 9.270948 5.474104 6.075031 6.529177 5.564126 4.100697 6.644394 7.477681 3.323673 7.811686 4.253789 8.238333 6.695850 7.184456 6.957804 6.245248 4.046845 1.100622 8.385731 4.278465 5.830604 7.530333 8.085797 8.647935 4.200659 9.312130 7.632603 8.133950 7.529240 6.592136 6.009139 7.059346 5.425068 0.000000 2.583950 2.140882 4.148893 8.860381 8.999421 4.211306 5.037792 5.065772 4.909021 2.952827 5.091865 6.354965 2.712835 6.349365 3.877400 6.916065 6.227162 5.859376 6.718827 6.190902 3.299352 1.106286 8.206159 3.590695 4.217885 5.881055 7.093417 7.106388 4.264387 7.977471 7.101038 6.828854 6.203883 5.476472 6.273551 6.989097 5.220570 1.811398 0.000000 3.909621 2.136208 5.148139 7.537215 8.059646 4.742856 5.064925 5.896171 4.464071 3.634562 6.322292 6.376040 2.734943 7.010493 3.296414 7.232418 5.499857 7.173903 5.643179 4.815192 4.626703 1.107132 7.102165 5.202245 5.609347 7.113312 6.870797 7.912732 3.285883 8.250256 6.517148 8.027686 7.691812 6.729028 4.785644 5.531808 3.869909 1.806503 1.809692 0.000000 2.740725 3.668681 3.115404 11.117710 10.852887 5.244420 6.470993 5.635841 6.671209 4.007866 4.991922 7.727842 4.334322 7.033565 5.735409 7.971114 8.086501 5.013892 8.860999 8.641297 2.147721 3.549799 10.275725 1.104803 4.118951 5.834368 8.650632 7.543552 6.217242 9.032002 8.727138 6.077745 4.926052 4.481211 8.617142 9.580025 7.803570 3.482917 2.999589 4.612564 0.000000 3.345358 4.654015 2.647786 11.809698 11.240981 5.595958 6.859330 5.776919 7.207601 4.573537 4.985980 8.004518 5.102355 7.095176 6.433226 8.108456 8.587539 4.449031 9.521604 9.549198 2.146368 4.996438 10.837827 1.099387 4.389028 5.850808 8.963087 7.492710 6.978940 9.120265 9.044900 5.397722 4.221283 3.772156 9.513214 10.561928 8.823895 4.972055 4.562337 6.081046 1.796435 0.000000 2.569346 4.665743 3.229248 11.621844 11.058529 4.839311 6.247553 4.765934 6.825957 3.984151 3.746531 7.292605 4.832492 6.081931 6.211946 7.228914 8.284816 3.609110 9.255603 9.255889 2.159875 4.708595 10.630337 1.102919 2.943184 4.458273 8.320013 6.378491 6.933668 8.215839 8.769267 4.691000 3.294857 3.329409 9.408972 10.188342 8.407753 4.955465 3.932674 5.671730 1.780492 1.806821 0.000000 9.950608 8.474277 10.227600 0.995061 2.366091 8.230469 6.855551 9.345293 5.768949 8.560251 10.806144 6.819795 7.731559 9.247314 6.319089 8.090743 4.373194 11.498477 3.259829 3.737654 10.618060 9.157652 1.962178 12.005403 10.999621 11.410647 5.945564 10.227310 5.867033 8.320253 4.410561 11.555466 12.553947 11.084220 3.932731 3.373632 4.788082 9.831015 9.828194 8.525567 12.027336 12.653804 12.493637 0.000000 0.3756021 0.1422532 0.1114162 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= 270 270 270 270 270 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 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= 17020 NPrTT= 87300 LenC2= 14479 LenP2D= 45238. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 1.59D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 269 269 269 269 269 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1110.17416602678 -1110.10438279709 0.069783229691 -1110.45845333803 -0.354070540945 -1110.53399203913 -0.075538701094 -1110.68159286290 -0.147600823772 -1110.68757958577 -0.005986722870 -1110.68963222062 -0.002052634856 -1110.68996749702 -0.000335276390 -1110.69001198250 -0.000044485484 -1110.69001573775 -0.000003755249 -1110.68990978779 0.000105949955 -1110.68990967637 0.000000111421 -1110.68991019259 -0.000000516222 -1110.68991043034 -0.000000237744 -1110.68991045065 -0.000000020308 -1110.68991045117 -0.000000000524 -1110.68991045150 -0.000000000327 -1110.68991045146 0.000000000040 -1110.68991045 18 1.107218913243e+03 -6.755959760657e+03 2.457204895615e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785188548. IVT= 257198 IEndB= 257198 NGot= 939524096 MDV= 165429429 LenX= 165429429 LenY= 165350588 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= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.76678103e-01 -1.83604505e-01 -1.80706820e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 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 1 1 -0.024149398 0.003761338 -0.006637571 -0.017569997 0.022175251 0.019936986 0.014232197 0.000334592 0.024068152 0.018745693 0.002078320 -0.030378853 0.016114569 -0.003067121 0.050309520 -0.013151569 -0.001478563 -0.001571071 0.008572481 -0.002564896 0.002613740 -0.016558660 -0.025704248 -0.011009467 0.005146753 0.028710965 -0.002912831 0.034320032 0.017831923 0.001330407 -0.009492650 -0.014065985 -0.016280290 0.008134287 -0.024762769 -0.000090827 0.003060770 -0.015346787 -0.005065193 -0.007527497 0.002596479 -0.000896887 0.016232733 -0.005112062 0.002937108 0.022319243 0.000026249 0.006232301 -0.002841617 -0.009006011 0.008469088 -0.007030771 0.001273721 0.003377952 0.004817361 0.003554103 -0.002041162 -0.004453401 -0.001585470 -0.001066976 -0.035223585 0.005836394 -0.004473608 -0.000066402 0.008345097 -0.014245590 -0.032779519 0.001495125 -0.022233860 -0.002299400 -0.000104051 0.003200399 -0.000470392 0.009713024 0.003703500 0.002083213 -0.008595421 -0.000216258 0.005414126 0.005253961 0.001048498 -0.006224567 -0.002480975 -0.002322580 0.001498806 0.003348249 0.000959867 0.003698720 -0.005345818 0.000488112 0.010421063 -0.000562191 0.006658181 0.001752336 -0.004897597 0.003093354 -0.008176104 0.000219857 0.000028002 0.001074337 0.005950714 0.004813867 0.005609609 0.002993345 -0.003213747 0.005476827 -0.002311229 -0.004235093 -0.007003621 -0.000407506 0.002170458 -0.002521259 0.004065384 0.003307836 -0.002714162 -0.004618259 -0.008323110 0.008074942 0.001705786 -0.005961800 -0.002823703 0.002527726 -0.007533337 -0.001298614 0.002951465 0.003246659 -0.002614845 -0.004475705 -0.006605340 0.010191633 -0.000256405 0.005321463 0.050309520 0.011539529 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1110.72819191094 -1110.72819990344 -0.000007992506 -1110.72819930971 0.000000593738 -1110.72820002842 -0.000000718713 -1110.72820004075 -0.000000012326 -1110.72820005211 -0.000000011367 -1110.72820005275 -0.000000000636 -1110.72820005282 -0.000000000075 -1110.72820005282 0.000000000003 -1110.72820005 9 1.105390736554e+03 -6.651159133108e+03 2.405837914194e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785188548. IVT= 257198 IEndB= 257198 NGot= 939524096 MDV= 165429429 LenX= 165429429 LenY= 165350588 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= 39340 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.818816 -18.806979 -18.787406 -18.773642 -18.758589 -10.043650 -10.031789 -9.977927 -9.970502 -9.951141 -9.936502 -9.933736 -9.932327 -9.930510 -9.924336 -9.922847 -9.919122 -9.918749 -9.911484 -9.909052 -9.908129 -9.898553 -9.895856 -9.885915 -1.021051 -1.010144 -0.964804 -0.947899 -0.927887 -0.808236 -0.767269 -0.748146 -0.725166 -0.706875 -0.688079 -0.685648 -0.653482 -0.637390 -0.631368 -0.605838 -0.577390 -0.575228 -0.565376 -0.541905 -0.518192 -0.486782 -0.481983 -0.466354 -0.451710 -0.445331 -0.435175 -0.431261 -0.422139 -0.419024 -0.414084 -0.407394 -0.406071 -0.400592 -0.394779 -0.391858 -0.386116 -0.376134 -0.370481 -0.367467 -0.366851 -0.359527 -0.351405 -0.348327 -0.343106 -0.339561 -0.333953 -0.329151 -0.320292 -0.316879 -0.309331 -0.301417 -0.293970 -0.288531 -0.276587 -0.270977 -0.256408 -0.240821 -0.235142 -0.231037 -0.229636 -0.224444 -0.192221 -0.103814 -0.066143 -0.057029 -0.051095 -0.012225 0.018447 0.034667 0.042360 0.043220 0.059560 0.076666 0.090038 0.099288 0.103630 0.106021 0.107248 0.114054 0.124251 0.127083 0.129138 0.134653 0.142153 0.145684 0.146853 0.149374 0.152297 0.157552 0.160113 0.162850 0.170289 0.175254 0.178288 0.182934 0.183282 0.192228 0.196334 0.199555 0.205230 0.210723 0.215444 0.221012 0.228850 0.234235 0.240470 0.241537 0.246202 0.253999 0.262690 0.269146 0.271598 0.276250 0.282826 0.287731 0.290955 0.299916 0.300849 0.301451 0.307641 0.312098 0.323863 0.327096 0.330000 0.339683 0.343422 0.350840 0.351643 0.364236 0.367837 0.373998 0.379515 0.382135 0.393922 0.397858 0.398959 0.406805 0.409819 0.418309 0.422590 0.429006 0.438067 0.445160 0.450194 0.452911 0.465964 0.472623 0.479319 0.488766 0.496070 0.509620 0.513226 0.520354 0.531547 0.540439 0.553833 0.555321 0.577246 0.584804 0.587638 0.599058 0.601022 0.617156 0.629801 0.632459 0.640789 0.650656 0.663307 0.681107 0.691468 0.703418 0.723617 0.735873 0.747084 0.749852 0.774668 0.785939 0.794498 0.809715 0.833559 0.836667 0.845919 0.864849 0.873923 0.884710 0.908640 0.912065 0.928312 0.935468 0.943103 0.953698 0.957174 0.978181 0.984224 0.989814 1.008688 1.013219 1.030866 1.044368 1.048104 1.058800 1.075336 1.079514 1.088701 1.100693 1.108921 1.114256 1.126256 1.127242 1.136256 1.153322 1.163297 1.170997 1.185096 1.212919 1.230472 1.235537 1.254344 1.257673 1.291313 1.295125 1.321163 1.393509 1.401076 1.417133 1.470507 1.587294 1.706700 1.726089 1.744788 1.783587 22.273741 22.376827 22.426817 22.494534 22.519734 22.535662 22.578016 22.593802 22.602362 22.613047 22.630889 22.634435 22.659693 22.690016 22.716516 22.728549 22.752466 22.778519 22.809208 41.464639 41.534145 41.544911 41.547606 41.563308 29.115073 29.116197 29.117339 29.116274 29.117290 15.957980 15.957018 15.954082 15.954078 15.958505 15.953632 15.955609 15.953394 15.953437 15.954917 15.953246 15.954720 15.952216 15.954750 15.953577 15.954031 15.956993 15.955622 15.957374 2.480190 2.501628 2.550148 2.800093 2.845657 1.519047 1.521769 1.619173 1.567997 1.530004 1.649638 1.579684 1.568410 1.524311 1.647483 1.697539 1.643526 1.482497 1.704362 1.525689 1.718814 1.623341 1.270534 1.533816 1.604348 1.401471 1.426153 1.407424 1.555299 1.421060 2.127824 1.558491 1.286392 1.317344 1.391706 1.185169 1.285663 1.308753 1.273687 1.438510 1.386693 1.246319 1.477692 1.566750 1.570030 1.301219 1.647389 1.596970 1.498107 1.486889 1.512654 1.531387 1.463965 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 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 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|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 1.13235 0.85931 0.94258 0.91931 1.03216 1.23416 1.16441 0.24464 0.41419 0.36665 1.13234 0.85940 0.94094 0.92199 1.31332 1.06025 1.05119 0.43066 0.28280 0.29119 1.13255 0.85910 0.97995 0.86009 1.23457 1.06478 1.07324 0.36978 0.37349 0.23920 1.13237 0.85936 0.95373 0.89332 0.99603 1.21740 1.22869 0.22144 0.45853 0.47351 1.13253 0.85917 0.97535 0.85563 1.28529 1.05091 1.03911 0.44620 0.30953 0.30108 1.17433 0.81371 0.74528 0.52452 0.90950 0.90273 0.79382 -0.18415 -0.02125 0.22578 1.17435 0.81373 0.74772 0.51577 0.89811 0.92191 0.78024 -0.23884 -0.07945 0.21495 1.17441 0.81381 0.75444 0.42919 0.90655 0.90804 0.75415 -0.16730 -0.13812 0.19234 1.17433 0.81376 0.75138 0.45050 0.90459 0.91931 0.78315 -0.13637 -0.17303 0.20671 1.17438 0.81370 0.75958 0.40194 0.74021 0.95198 0.84951 0.00462 0.07315 0.20226 1.17424 0.81418 0.71876 0.70857 0.84839 0.94740 0.88189 0.11732 0.20783 0.13369 1.17435 0.81396 0.74991 0.57503 0.94757 0.91296 0.76358 0.18085 0.05029 0.24552 1.17438 0.81379 0.76183 0.35932 0.92986 0.78659 0.83458 -0.03519 -0.03078 0.21033 1.17438 0.81400 0.75195 0.56251 0.92115 0.93118 0.76339 0.13694 0.11996 0.25550 1.17435 0.81385 0.74975 0.59560 0.91438 0.94580 0.76717 0.17601 0.15832 0.24667 1.17440 0.81408 0.75356 0.53844 0.91795 0.94315 0.74997 0.01238 0.13142 0.23917 1.17440 0.81384 0.75217 0.60791 0.91058 0.86365 0.82501 0.03292 0.20064 0.18201 1.17427 0.81434 0.72585 0.69106 0.90243 0.92853 0.86772 0.20426 0.24665 0.14515 1.17440 0.81399 0.75317 0.42597 0.88364 0.85248 0.83895 -0.01752 0.02802 0.03163 1.17417 0.81429 0.72164 0.73867 0.95168 0.89386 0.89195 0.22448 0.18822 0.19304 1.17473 0.81394 0.81431 0.24090 0.86990 0.72690 0.80962 0.06603 0.14147 0.06361 1.17438 0.81429 0.74679 0.69295 0.94826 0.95256 0.72299 0.19690 0.19653 0.08198 1.17466 0.81386 0.80452 0.26373 0.86985 0.77598 0.78770 0.14487 0.12982 0.14597 1.17417 0.81431 0.72723 0.71940 0.86663 0.93337 0.94731 0.14967 0.20265 0.22228 0.51221 0.24315 0.51558 0.27274 0.51654 0.22890 0.51643 0.24869 0.51262 0.20504 0.51590 0.25222 0.50832 0.22986 0.51070 0.26308 0.51153 0.27633 0.51254 0.23871 0.50625 0.25770 0.50675 0.23512 0.51013 0.25068 0.51354 0.25173 0.51137 0.25254 0.51279 0.26447 0.50209 0.24624 0.50499 0.24271 0.50357 0.24515 0.47352 0.14636 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 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 H H -0.309762 -0.284078 -0.186751 -0.434379 -0.254807 0.115737 0.251534 0.372498 0.305676 0.028668 -0.552275 -0.414030 0.195283 -0.430960 -0.541898 -0.274524 -0.363137 -0.700265 0.215272 -0.792018 0.278600 -0.527629 0.089044 -0.757004 0.244641 0.211682 0.254558 0.234884 0.282334 0.231881 0.261820 0.226218 0.212140 0.248753 0.236056 0.258134 0.239187 0.234727 0.236085 0.222738 0.251668 0.252302 0.251279 0.380119 0.00000 -1.02758246e+00 1.88447047e-01 -1.69369801e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.6119 0.4790 -4.3050 5.0580 -120.5298 -129.7824 -148.2104 3.8106 1.8969 -7.5051 12.3110 3.0585 -15.3695 3.8106 1.8969 -7.5051 -0.9111 6.0726 13.1952 -20.7887 61.9217 -24.4604 2.3891 26.2750 -13.9085 27.3071 -7054.7515 -2931.2197 -678.9230 -45.8602 -17.8878 -166.1052 103.7247 37.2260 143.7359 -1900.0016 -1656.1377 -649.6124 119.3075 56.0219 -25.5610 0 -1110.7282001 5.96E-9 8.444E-6 9.1529616,2.2738993,-11.4268609,2.8330896,1.4102887,-5.5798406 C01 [X(C19H20O5)] -1.0275825 0.188447 -1.693698 @ -0.000038722 0.000021459 0.000009088 -0.000011297 -0.000003810 0.000004609 -0.000001894 0.000006602 0.000009985 0.000005946 0.000008349 -0.000002919 -0.000004189 0.000018367 -0.000010149 -0.000012414 -0.000001506 -0.000004368 0.000013677 0.000003472 0.000002827 -0.000001742 0.000009662 0.000001488 -0.000000392 -0.000005215 0.000001709 0.000040943 -0.000015340 0.000009017 0.000002984 -0.000005261 0.000007117 0.000000483 0.000004524 0.000003998 0.000003491 0.000013758 -0.000006916 0.000001660 -0.000004293 0.000008202 -0.000007432 -0.000001856 -0.000006662 -0.000001827 -0.000000990 0.000003121 -0.000000372 0.000009466 -0.000003745 0.000000046 -0.000000874 -0.000006184 -0.000007409 0.000002240 -0.000001275 0.000004838 0.000002078 -0.000001250 0.000013771 -0.000021507 -0.000031383 0.000005532 -0.000005017 -0.000001571 0.000002087 -0.000025706 0.000020141 -0.000006173 0.000000442 -0.000008067 -0.000000067 -0.000000273 0.000001365 -0.000001024 -0.000001176 -0.000002388 0.000000631 -0.000001616 0.000003044 0.000000713 -0.000000187 0.000003687 0.000001358 -0.000000352 -0.000000074 0.000003157 0.000000989 0.000005558 0.000000650 0.000000376 0.000003434 0.000002018 0.000000550 0.000004573 0.000000983 -0.000001986 -0.000000202 -0.000000410 0.000004097 0.000001456 -0.000002475 -0.000000516 -0.000000165 -0.000001579 0.000000284 -0.000000264 -0.000000321 -0.000001231 -0.000002084 -0.000001074 -0.000001616 -0.000005139 -0.000004369 -0.000005850 -0.000002735 0.000000213 -0.000002672 -0.000004969 0.000000029 -0.000000456 -0.000000644 -0.000001661 -0.000000059 -0.000001018 0.000000044 -0.000000749 -0.000001004 0.000001588 0.000003402 0.000000758 308.2002999999998 AuxInfo=1/0/N:18,20,24,22,11,16,14,12,17,15,19,21,8,9,7,13,6,10,23,3,4,5,2,1/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.1,22.1/rA:44OOO1OO1C3C3C3C3C3CC3C3C3C3C3C3CC3CC3CC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s1s6;s8;s7;s2s10;s8;s9s13;s12s14;s9;s11;s17;s19;s1s3;s2;s4s5s19;s21;s11;s11;s12;s14;s15;s16;s17;s18;s18;s18;s20;s20;s20;s22;s22;s22;s24;s24;s24;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000125469 EM64L-G09RevD.01 18-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C19H20O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 308.2002999999998 0 1 AuxInfo=1/0/N:18,20,24,22,11,16,14,12,17,15,19,21,8,9,7,13,6,10,23,3,4,5,2,1/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.1,22.1/rA:44OOO1OO1C3C3C3C3C3CC3C3C3C3C3C3CC3CC3CC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s1s6;s8;s7;s2s10;s8;s9s13;s12s14;s9;s11;s17;s19;s1s3;s2;s4s5s19;s21;s11;s11;s12;s14;s15;s16;s17;s18;s18;s18;s20;s20;s20;s22;s22;s22;s24;s24;s24;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8028.inp" -scrdir="/scratch/" chk=000125469-Freq.chk nprocshared=4 mem=7GB #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 000125469 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 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 1 1 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 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 1 1 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| 0.000352 0.000059 0.079050 0.026010 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.902803e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2029.2023080662 280 656 280 87 87 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 0 308.2002999999998 AuxInfo=1/0/N:18,20,24,22,11,16,14,12,17,15,19,21,8,9,7,13,6,10,23,3,4,5,2,1/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.1,22.1/rA:44OOO1OO1C3C3C3C3C3CC3C3C3C3C3C3CC3CC3CC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s1s6;s8;s7;s2s10;s8;s9s13;s12s14;s9;s11;s17;s19;s1s3;s2;s4s5s19;s21;s11;s11;s12;s14;s15;s16;s17;s18;s18;s18;s20;s20;s20;s22;s22;s22;s24;s24;s24;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.747914 0.000000 2.354372 3.187017 0.000000 9.080080 7.551401 9.441836 0.000000 8.547264 7.570926 8.705509 2.319212 0.000000 2.511146 3.779099 3.725931 7.454103 6.559063 0.000000 3.805549 4.251744 4.696725 6.125488 5.130310 1.463199 0.000000 3.024652 5.008625 4.312324 8.623486 7.533231 1.453263 2.513398 0.000000 4.275263 3.726419 4.908405 4.966803 4.307199 2.537636 1.454769 3.852500 0.000000 1.428280 2.447697 2.796755 7.706266 7.128740 1.440783 2.468478 2.561499 2.850486 0.000000 2.863921 5.423123 4.218279 10.053549 9.025944 2.642796 3.954163 1.527323 5.178431 3.144616 0.000000 5.003704 5.682897 5.874746 6.230032 4.892258 2.496928 1.431953 2.866888 2.499573 3.782496 4.389667 0.000000 2.400038 1.414057 3.184401 6.834736 6.573439 2.487543 2.838168 3.839682 2.450878 1.403927 4.547356 4.269131 0.000000 4.423541 6.221863 5.545888 8.625863 7.303979 2.456294 2.835110 1.403705 4.289707 3.808566 2.493645 2.434367 4.940815 0.000000 3.717134 2.432398 4.260856 5.431032 5.212680 2.889918 2.465573 4.341870 1.404026 2.449799 5.392463 3.771504 1.414910 5.132748 0.000000 5.254212 6.519745 6.230593 7.548129 6.101022 2.863710 2.458730 2.477095 3.781001 4.301507 3.834366 1.393319 5.130948 1.421535 4.923221 0.000000 5.742361 4.925956 6.179647 3.648139 2.846077 3.880345 2.538366 5.050108 1.472622 4.319025 6.474919 2.916738 3.798089 5.180307 2.497378 4.308457 0.000000 3.344118 5.883473 3.792944 10.788473 9.584996 3.482785 4.738151 2.559285 5.886631 3.807308 1.553673 5.176485 5.144859 3.342999 6.036149 4.614542 7.143880 0.000000 6.701981 5.428664 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0.1114162 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= 17020 NPrTT= 87300 LenC2= 14479 LenP2D= 45238. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 1.59D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 269 269 269 269 269 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1110.24317411431 -1110.10979685465 0.133377259659 -1110.46718099187 -0.357384137219 -1110.59584269128 -0.128661699409 -1110.71939832732 -0.123555636043 -1110.72655417928 -0.007155851954 -1110.72745030820 -0.000896128920 -1110.72789276570 -0.000442457503 -1110.72793120976 -0.000038444053 -1110.72793762650 -0.000006416741 -1110.72810905985 -0.000171433358 -1110.72810864764 0.000000412219 -1110.72810942318 -0.000000775544 -1110.72810951171 -0.000000088532 -1110.72810954910 -0.000000037386 -1110.72810955080 -0.000000001708 -1110.72810955108 -0.000000000272 -1110.72810955112 -0.000000000047 -1110.72810955109 0.000000000031 -1110.72810955 19 1.105391161590e+03 -6.651159787496e+03 2.405838208288e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=785189012. IVT= 257662 IEndB= 257662 NGot= 939524096 MDV= 165428965 LenX= 165428965 LenY= 165350124 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= 39340 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= 939523372 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=784944359. 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= 39340 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= 1.68D-14 1.00D-09 XBig12= 1.07D+03 2.62D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.68D-14 1.00D-09 XBig12= 3.14D+02 4.37D+00. 132 vectors produced by pass 2 Test12= 1.68D-14 1.00D-09 XBig12= 1.03D+00 6.16D-02. 132 vectors produced by pass 3 Test12= 1.68D-14 1.00D-09 XBig12= 4.80D-04 1.90D-03. 92 vectors produced by pass 4 Test12= 1.68D-14 1.00D-09 XBig12= 7.45D-08 2.15D-05. 12 vectors produced by pass 5 Test12= 1.68D-14 1.00D-09 XBig12= 7.78D-12 1.68D-07. 3 vectors produced by pass 6 Test12= 1.68D-14 1.00D-09 XBig12= 2.32D-15 3.63D-09. InvSVY: IOpt=1 It= 1 EMax= 6.04D-14 Solved reduced A of dimension 635 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 253.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 364.586 10.038 262.876 -7.042 2.567 134.467 655.523 20.822 535.428 -34.531 0.770 253.672 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5207.600S 2017-07-18T05:16:18.000+02:00 -18.81882 -18.80698 -18.78740 -18.77365 -18.75859 -10.04365 -10.03179 -9.97792 -9.97049 -9.95114 -9.93650 -9.93374 -9.93232 -9.93050 -9.92433 -9.92284 -9.91912 -9.91874 -9.91148 -9.90904 -9.90813 -9.89855 -9.89586 -9.88591 -1.02105 -1.01014 -0.96480 -0.94790 -0.92789 -0.80823 -0.76726 -0.74814 -0.72517 -0.70687 -0.68808 -0.68565 -0.65348 -0.63739 -0.63137 -0.60584 -0.57739 -0.57523 -0.56537 -0.54190 -0.51819 -0.48678 -0.48198 -0.46635 -0.45171 -0.44533 -0.43517 -0.43126 -0.42214 -0.41902 -0.41408 -0.40739 -0.40607 -0.40059 -0.39478 -0.39186 -0.38611 -0.37613 -0.37048 -0.36747 -0.36685 -0.35953 -0.35140 -0.34833 -0.34311 -0.33956 -0.33395 -0.32915 -0.32029 -0.31688 -0.30933 -0.30142 -0.29397 -0.28853 -0.27659 -0.27098 -0.25641 -0.24082 -0.23514 -0.23104 -0.22963 -0.22444 -0.19222 -0.10381 -0.06614 -0.05703 -0.05109 -0.01222 0.01845 0.03467 0.04236 0.04322 0.05955 0.07667 0.09004 0.09930 0.10364 0.10602 0.10725 0.11406 0.12424 0.12709 0.12914 0.13466 0.14216 0.14568 0.14685 0.14938 0.15230 0.15755 0.16012 0.16285 0.17029 0.17526 0.17829 0.18293 0.18328 0.19225 0.19634 0.19955 0.20523 0.21071 0.21545 0.22101 0.22885 0.23423 0.24045 0.24153 0.24621 0.25402 0.26275 0.26916 0.27160 0.27626 0.28283 0.28774 0.29099 0.29991 0.30089 0.30146 0.30763 0.31213 0.32390 0.32711 0.33004 0.33970 0.34346 0.35085 0.35165 0.36427 0.36786 0.37399 0.37953 0.38220 0.39392 0.39790 0.39897 0.40684 0.40984 0.41832 0.42260 0.42902 0.43809 0.44518 0.45022 0.45296 0.46597 0.47263 0.47933 0.48876 0.49606 0.50963 0.51324 0.52037 0.53154 0.54048 0.55387 0.55533 0.57727 0.58479 0.58764 0.59908 0.60104 0.61717 0.62982 0.63248 0.64079 0.65068 0.66331 0.68112 0.69150 0.70341 0.72364 0.73589 0.74710 0.74987 0.77470 0.78594 0.79449 0.80969 0.83356 0.83667 0.84591 0.86484 0.87393 0.88473 0.90865 0.91208 0.92831 0.93549 0.94310 0.95370 0.95718 0.97818 0.98423 0.98983 1.00870 1.01321 1.03087 1.04436 1.04811 1.05879 1.07533 1.07951 1.08868 1.10069 1.10892 1.11426 1.12625 1.12725 1.13625 1.15333 1.16329 1.17104 1.18508 1.21296 1.23052 1.23554 1.25437 1.25768 1.29130 1.29512 1.32112 1.39350 1.40110 1.41716 1.47051 1.58730 1.70673 1.72610 1.74479 1.78363 22.27375 22.37683 22.42682 22.49454 22.51974 22.53567 22.57802 22.59381 22.60237 22.61305 22.63089 22.63444 22.65970 22.69002 22.71652 22.72855 22.75247 22.77852 22.80921 41.46464 41.53414 41.54491 41.54761 41.56331 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 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 H H -0.309818 -0.284180 -0.186806 -0.434397 -0.254811 0.115749 0.251386 0.372353 0.306038 0.028504 -0.552070 -0.413885 0.195476 -0.430957 -0.542049 -0.274481 -0.363233 -0.700284 0.215346 -0.791997 0.278662 -0.527592 0.089050 -0.756956 0.244611 0.211615 0.254512 0.234867 0.282353 0.231855 0.261822 0.226208 0.212138 0.248741 0.236073 0.258131 0.239191 0.234699 0.236072 0.222722 0.251654 0.252302 0.251268 0.380117 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 O O O O O C C C C C C C C C C C C C C C C C C C -0.309818 -0.284180 -0.186806 -0.054280 -0.254811 0.115749 0.251386 0.372353 0.306038 0.028504 -0.095845 -0.159373 0.195476 -0.196089 -0.259696 -0.042626 -0.101410 -0.013197 0.215346 -0.058602 0.278662 0.165902 0.089050 -0.001732 0.00000 1.00790372e+00 -4.63352325e-01 -1.65212993e+00 3.64586166e+02 1.00384730e+01 2.62876168e+02 -7.04163610e+00 2.56743033e+00 1.34467232e+02 -10.9023 -8.2924 -6.5458 -0.0009 -0.0006 -0.0005 15.1858 29.7444 40.1881 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 13.1700 29.6639 40.1673 42.7749 49.7834 63.9074 64.3452 82.6175 85.3330 88.5357 107.1217 110.0934 158.2487 168.7799 177.1799 183.4736 203.6381 213.4248 218.4037 241.2212 275.3757 295.7641 302.5148 329.4173 340.4796 358.8444 387.2183 408.6662 430.7388 451.8542 485.4117 495.8562 516.3735 530.8284 539.3491 554.0704 558.2325 583.1086 601.7618 609.6691 653.3638 663.6633 699.6284 711.1958 718.6593 753.3603 778.5061 789.4087 801.4031 818.4423 834.7515 862.9219 891.2036 911.9037 920.5086 943.4980 969.0276 982.1783 983.9577 987.8772 1000.9337 1027.4213 1035.1374 1044.0638 1048.3810 1058.7034 1081.3403 1108.5208 1119.5807 1140.5978 1151.7565 1155.4132 1167.2235 1186.9231 1205.3265 1243.6281 1260.3916 1272.6775 1302.2236 1316.0122 1349.6701 1365.9027 1370.7860 1382.2172 1387.6130 1391.6881 1405.8071 1416.6851 1433.8055 1445.0521 1449.8618 1453.3021 1460.9498 1465.8011 1471.2894 1472.3783 1474.2836 1481.2193 1494.8375 1510.9765 1574.4823 1589.0420 1603.9482 1611.3739 1644.1986 1696.5875 2964.2790 2980.0880 2983.7355 3000.8447 3006.3349 3056.2501 3066.8729 3068.2925 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