Gaussian 09 GINC-KIMIK2031 CBGUSER 000149294 EM64L-G09RevD.01 30-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 256.21339999999987 0 1 AuxInfo=1/0/N:13,12,19,18,21,17,16,15,20,11,10,5,4,9,7,6,3,14,2,8,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:37OC3C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s2;s8;s3;s9s10;s4;s5;s1s8;s6;s7;s9;s15;s16s18;s14;s17s20;s10;s11;s12;s12;s12;s13;s13;s13;s15;s16;s17;s18;s19;s20;s21;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23742.inp" -scrdir="/scratch/" chk=000149294.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 000149294 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 (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 1 1 2 2 2 3 3 4 4 5 5 6 6 7 8 8 9 9 10 10 11 12 12 12 13 13 13 14 15 15 16 16 17 17 18 18 19 20 20 21 14 37 3 4 8 5 10 6 12 7 13 7 15 16 9 14 11 17 11 22 23 24 25 26 27 28 29 20 18 30 19 31 21 32 19 33 34 21 35 36 1.3649 0.9721 1.4164 1.4186 1.441 1.406 1.3975 1.408 1.5038 1.4013 1.5068 1.4064 1.4057 1.4055 1.4194 1.4178 1.3966 1.4055 1.3908 1.0849 1.0885 1.0956 1.099 1.0944 1.091 1.0947 1.0944 1.3977 1.3952 1.0863 1.3947 1.0836 1.3913 1.0886 1.3909 1.0862 1.0861 1.386 1.0877 1.0857 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 3 3 4 2 2 5 2 2 6 3 3 7 4 4 7 5 5 6 2 2 9 8 8 11 3 3 11 9 9 10 4 4 4 24 24 25 5 5 5 27 27 28 1 1 8 6 6 18 7 7 19 9 9 21 15 15 19 16 16 18 14 14 21 17 17 20 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 37 4 8 8 5 10 10 6 12 12 7 13 13 7 15 15 6 16 16 9 14 14 11 17 17 11 22 22 10 23 23 24 25 26 25 26 26 27 28 29 28 29 29 8 20 20 18 30 30 19 31 31 21 32 32 19 33 33 18 34 34 21 35 35 20 36 36 111.891 116.6398 119.1812 124.179 120.661 119.9419 119.3971 122.9225 124.2317 110.3566 121.6984 119.6196 118.682 119.1676 121.6608 119.1715 118.9106 121.6295 119.4598 119.2211 124.1996 116.5793 119.9118 120.6454 119.4428 120.9346 123.7632 115.2738 120.8094 120.6589 118.5303 111.8877 112.7296 113.0108 93.8105 118.3726 105.1988 114.7299 110.2413 112.1756 108.7811 101.0455 109.4486 127.0671 108.8427 122.2117 120.8063 124.2517 114.7462 120.7019 124.0187 115.2514 121.0234 120.542 118.4344 119.9444 120.0617 119.9859 119.916 120.0823 120.0015 119.9887 122.043 117.9054 119.5515 120.1374 120.3076 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 37 37 4 4 8 8 3 3 8 8 3 3 4 4 2 2 10 10 2 2 5 5 2 2 12 12 2 2 2 6 6 6 3 3 13 13 3 3 3 7 7 7 4 4 15 15 4 4 7 7 5 5 6 6 2 2 14 14 2 2 9 9 8 8 17 17 8 8 11 11 3 3 22 22 1 1 8 8 6 6 30 30 7 7 31 31 9 9 32 32 15 15 33 33 14 14 35 35 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 14 14 3 3 3 3 4 4 4 4 8 8 8 8 5 5 5 5 10 10 10 10 6 6 6 6 12 12 12 12 12 12 7 7 7 7 13 13 13 13 13 13 7 7 7 7 15 15 15 15 16 16 16 16 9 9 9 9 14 14 14 14 11 11 11 11 17 17 17 17 11 11 11 11 20 20 20 20 18 18 18 18 19 19 19 19 21 21 21 21 19 19 19 19 21 21 21 21 8 20 5 10 5 10 6 12 6 12 9 14 9 14 7 13 7 13 11 22 11 22 7 15 7 15 24 25 26 24 25 26 6 16 6 16 27 28 29 27 28 29 5 16 5 16 18 30 18 30 19 31 19 31 11 17 11 17 1 20 1 20 10 23 10 23 21 32 21 32 9 23 9 23 21 35 21 35 19 33 19 33 18 34 18 34 20 36 20 36 16 34 16 34 17 36 17 36 -176.0549 19.4404 0.0026 -179.9971 179.9917 -0.008 -0.0041 -160.3599 -179.9926 19.6516 0.0103 179.998 179.9986 -0.0137 0.0007 -179.9844 -179.9996 0.0153 0.0083 -177.9599 -179.9915 2.0404 0.0022 179.9994 162.7573 -17.2455 30.7156 134.9535 -105.9208 -131.7674 -27.5296 91.5962 -0.0027 -179.9996 179.9825 -0.0144 153.2697 -83.5257 38.718 -26.7159 96.4887 -141.2675 0.0013 179.9982 -179.996 0.001 -179.9889 -5.3466 0.0083 174.6506 179.9967 -2.02 -0.0002 177.9831 -0.013 -179.9958 179.9984 0.0156 17.3832 179.9953 -162.6288 -0.0167 0.0134 179.5854 179.9964 -0.4316 -0.0072 179.8381 -179.9901 -0.1448 -0.011 -179.5919 178.1211 -1.4599 165.4159 -11.6388 0.0091 -177.0456 -0.0184 178.9485 -175.1433 3.8236 -0.0098 179.8196 -178.1617 1.6677 -0.0011 179.3249 -179.8496 -0.5236 0.019 -179.8105 -178.9487 1.2218 0.0003 -179.3246 177.1753 -2.1496 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 215 222 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12561 NPrTT= 64750 LenC2= 11319 LenP2D= 37204. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 6.96D-05 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Using GEDIIS/GDIIS optimizer. local minimum Step number 41 out of a maximum of 215 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00034 0.00497 0.00678 0.01165 0.01371 0.01598 0.01751 0.01911 0.01937 0.01978 0.02000 0.02036 0.02049 0.02070 0.02084 0.02091 0.02105 0.02112 0.02141 0.02163 0.02166 0.02174 0.02177 0.02180 0.02206 0.02226 0.02249 0.02332 0.02749 0.05038 0.06678 0.06878 0.07270 0.07487 0.14108 0.14759 0.15815 0.15887 0.15943 0.15963 0.15971 0.15992 0.16001 0.16006 0.16016 0.16038 0.16124 0.16137 0.16185 0.16445 0.20828 0.22029 0.22084 0.22478 0.22706 0.23167 0.23782 0.24323 0.24509 0.24668 0.24889 0.25233 0.27554 0.30188 0.31577 0.32242 0.33781 0.34056 0.34140 0.34346 0.34520 0.34866 0.34963 0.34978 0.35062 0.35151 0.35262 0.35275 0.35316 0.35481 0.35575 0.36842 0.37492 0.39463 0.40079 0.40397 0.41354 0.41740 0.42480 0.43312 0.44022 0.44735 0.45236 0.45488 0.45784 0.46055 0.46244 0.46423 0.46815 0.48217 0.50480 0.50730 0.53189 0.58359 0.73031 RFO step: Lambda=-4.62193300D-08. 1 2 3 0.00103940 0.00000188 0.00000000 0.00000181 0.00000010 0.00000010 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 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 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 2.66104 1.87047 2.77395 2.68420 2.79355 2.68474 2.75105 2.72278 2.87155 2.71304 2.87503 2.74599 2.71831 2.71995 2.72652 2.71143 2.73857 2.69197 2.60008 2.06544 2.07146 2.07845 2.09036 2.08628 2.09020 2.09207 2.07663 2.67011 2.63625 2.06656 2.63521 2.06730 2.65025 2.07018 2.70220 2.07064 2.07073 2.67262 2.07558 2.06904 1.91664 2.07223 2.04917 2.16027 2.11094 2.05111 2.11604 2.07649 2.13721 2.06399 2.07586 2.13488 2.07240 2.10644 2.11192 2.06456 2.08701 2.12518 2.06868 2.08413 2.17619 2.01737 2.06972 2.11905 2.09104 2.13273 2.07727 2.07105 2.11154 2.06419 2.10416 1.94412 1.91159 1.96683 1.87689 1.87153 1.88980 1.92968 1.95009 1.97166 1.86753 1.85775 1.88171 2.06998 2.08439 2.12651 2.12393 2.07947 2.07937 2.12207 2.08303 2.07807 2.10101 2.07678 2.10477 2.09383 2.09731 2.09202 2.09304 2.09784 2.09231 2.10167 2.08633 2.09469 2.08190 2.10828 2.09187 3.00128 -0.06862 -0.27318 2.76135 2.92519 -0.32346 0.26364 -2.76348 -2.93859 0.31747 0.38917 -2.63481 -2.69252 0.56668 0.08113 -3.07082 -2.94939 0.18183 0.05017 -3.02038 3.08437 0.01382 -0.07443 3.04240 2.95752 -0.20883 0.17713 2.25118 -1.92723 -2.85078 -0.77672 1.32805 0.11197 -3.10370 -3.01964 0.04789 2.20270 -2.00251 0.12290 -0.94924 1.12873 -3.02904 -0.11809 3.09518 3.04760 -0.02232 -3.09321 0.01737 0.02421 3.13479 -3.06044 0.07629 0.00784 -3.13863 -0.17676 3.05326 2.85765 -0.19551 0.15445 -3.06065 -2.87357 0.19452 -0.10640 3.12174 2.94822 -0.10683 0.07366 -3.10562 -2.97843 0.12547 0.17193 -3.05818 -3.04046 0.01262 2.99636 -0.11144 -0.07114 3.10425 -0.01075 3.12350 -3.12133 0.01292 0.00592 -3.13718 -3.13082 0.00927 0.06054 -3.13232 -3.04275 0.04758 -0.00467 3.13842 -3.13895 0.00415 -0.06244 3.12993 3.04520 -0.04562 0.00005 0.00000 0.00002 0.00004 0.00001 0.00001 0.00002 0.00003 -0.00001 -0.00003 0.00001 0.00000 0.00002 0.00001 0.00004 0.00002 0.00001 0.00000 -0.00003 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00003 0.00002 0.00001 -0.00003 -0.00001 0.00004 -0.00002 0.00000 -0.00001 0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00002 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 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 -0.00001 0.00000 0.00000 0.00000 0.00001 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 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 -0.00001 -0.00001 -0.00001 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 0.00001 0.00000 0.00001 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 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00009 0.00006 0.00003 0.00005 0.00001 -0.00002 0.00003 -0.00007 -0.00003 0.00000 0.00003 -0.00002 0.00004 0.00002 -0.00003 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00006 -0.00002 -0.00002 -0.00003 0.00000 0.00000 -0.00001 0.00002 -0.00002 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00003 -0.00007 0.00005 0.00001 0.00002 -0.00009 0.00005 0.00001 -0.00004 0.00006 -0.00001 0.00018 -0.00017 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00005 0.00012 -0.00008 -0.00001 0.00006 -0.00006 0.00002 0.00010 -0.00012 0.00004 0.00000 -0.00004 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0.00005 0.00001 0.00002 -0.00002 -0.00013 -0.00007 -0.00002 0.00004 -0.00001 0.00003 0.00008 0.00012 0.00003 -0.00003 -0.00008 -0.00013 0.00007 -0.00001 0.00005 0.00005 -0.00001 0.00002 0.00005 0.00008 -0.00007 -0.00001 0.00003 -0.00002 0.00004 0.00003 0.00006 0.00003 0.00002 0.00000 -0.00003 -0.00004 0.00000 0.00002 -0.00004 0.00007 0.00002 -0.00003 0.00000 0.00007 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00003 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00003 -0.00003 -0.00001 0.00003 0.00002 0.00003 -0.00005 -0.00003 0.00008 -0.00003 0.00001 0.00004 -0.00004 0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00003 -0.00001 0.00005 -0.00003 0.00002 0.00000 -0.00003 0.00001 -0.00005 0.00004 -0.00002 -0.00004 0.00005 0.00005 0.00009 -0.00013 0.00000 -0.00005 0.00005 0.00008 -0.00007 0.00008 -0.00006 0.00017 -0.00021 -0.00001 0.00003 -0.00001 -0.00003 0.00000 0.00002 -0.00003 0.00002 0.00001 0.00002 0.00000 -0.00001 0.00002 0.00000 -0.00002 0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00076 0.00051 0.00018 0.00025 0.00028 0.00035 0.00013 -0.00016 0.00001 -0.00027 0.00001 -0.00007 0.00012 0.00004 -0.00041 -0.00025 -0.00048 -0.00033 -0.00042 -0.00059 -0.00035 -0.00052 -0.00020 -0.00016 0.00008 0.00012 0.00047 0.00056 0.00059 0.00019 0.00027 0.00031 0.00034 0.00037 0.00018 0.00022 -0.00181 -0.00187 -0.00213 -0.00165 -0.00171 -0.00197 -0.00003 -0.00007 -0.00007 -0.00011 -0.00001 0.00001 0.00003 0.00005 0.00008 0.00021 0.00011 0.00024 -0.00032 -0.00019 -0.00025 -0.00012 0.00002 0.00027 -0.00005 0.00020 0.00027 0.00035 0.00014 0.00022 -0.00003 0.00004 0.00010 0.00017 0.00011 0.00002 0.00028 0.00019 0.00011 0.00008 -0.00014 -0.00017 0.00005 0.00003 0.00002 0.00001 -0.00004 -0.00006 -0.00017 -0.00019 0.00011 0.00016 0.00004 0.00009 -0.00004 -0.00002 -0.00003 0.00000 -0.00002 -0.00007 0.00001 -0.00004 0.00006 0.00001 0.00015 0.00011 0.00002 0.00006 0.00006 0.00006 -0.00004 -0.00008 0.00000 -0.00002 0.00007 0.00001 0.00011 0.00004 -0.00001 -0.00001 -0.00005 -0.00004 0.00000 0.00001 -0.00003 0.00005 0.00007 -0.00005 -0.00002 0.00004 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00005 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00009 0.00005 0.00004 0.00005 -0.00005 0.00000 -0.00002 0.00003 0.00004 0.00000 0.00022 -0.00022 0.00004 -0.00003 -0.00001 0.00000 -0.00002 0.00003 -0.00006 0.00017 -0.00011 0.00001 0.00006 -0.00008 0.00004 0.00006 -0.00008 0.00002 -0.00004 0.00001 0.00001 0.00013 -0.00016 0.00004 -0.00002 0.00001 0.00008 -0.00017 0.00021 -0.00002 0.00007 -0.00017 -0.00004 0.00002 0.00003 -0.00001 -0.00003 0.00004 -0.00002 0.00005 -0.00003 0.00001 -0.00001 0.00000 0.00000 0.00004 -0.00004 0.00001 0.00000 -0.00002 0.00002 0.00004 -0.00006 -0.00002 0.00003 0.00000 0.00041 0.00021 0.00019 0.00015 0.00029 0.00026 0.00017 -0.00034 0.00006 -0.00046 0.00005 0.00005 0.00017 0.00017 -0.00047 -0.00048 -0.00044 -0.00044 -0.00038 -0.00065 -0.00041 -0.00067 -0.00025 -0.00028 0.00024 0.00021 0.00103 0.00116 0.00116 0.00052 0.00065 0.00065 0.00041 0.00054 0.00042 0.00054 -0.00398 -0.00407 -0.00427 -0.00399 -0.00407 -0.00427 -0.00006 -0.00017 -0.00003 -0.00015 0.00014 0.00014 0.00011 0.00011 -0.00003 0.00013 0.00009 0.00025 -0.00028 -0.00010 -0.00025 -0.00008 -0.00015 0.00006 -0.00015 0.00006 0.00018 0.00028 0.00002 0.00011 0.00007 0.00003 0.00024 0.00020 0.00016 0.00006 0.00042 0.00032 0.00018 0.00024 -0.00003 0.00004 -0.00001 -0.00012 -0.00001 -0.00012 0.00001 -0.00005 -0.00015 -0.00021 -0.00002 0.00009 0.00002 0.00013 -0.00005 0.00001 0.00005 0.00012 0.00000 -0.00011 -0.00006 -0.00017 2.66110 1.87048 2.77410 2.68431 2.79357 2.68480 2.75111 2.72284 2.87151 2.71296 2.87503 2.74597 2.71838 2.71996 2.72663 2.71147 2.73856 2.69196 2.60003 2.06540 2.07147 2.07847 2.09033 2.08633 2.09027 2.09202 2.07661 2.67015 2.63625 2.06655 2.63520 2.06732 2.65024 2.07019 2.70225 2.07065 2.07074 2.67260 2.07558 2.06904 1.91665 2.07214 2.04921 2.16031 2.11099 2.05106 2.11604 2.07647 2.13725 2.06402 2.07586 2.13510 2.07218 2.10648 2.11189 2.06455 2.08702 2.12516 2.06871 2.08407 2.17637 2.01725 2.06974 2.11911 2.09095 2.13277 2.07733 2.07097 2.11157 2.06416 2.10417 1.94413 1.91172 1.96668 1.87692 1.87151 1.88981 1.92976 1.94992 1.97187 1.86750 1.85782 1.88154 2.06993 2.08441 2.12654 2.12392 2.07944 2.07941 2.12206 2.08308 2.07804 2.10102 2.07677 2.10477 2.09383 2.09735 2.09199 2.09305 2.09784 2.09229 2.10170 2.08636 2.09463 2.08188 2.10830 2.09187 3.00169 -0.06841 -0.27299 2.76151 2.92548 -0.32320 0.26381 -2.76382 -2.93854 0.31701 0.38922 -2.63476 -2.69235 0.56685 0.08066 -3.07130 -2.94983 0.18139 0.04979 -3.02103 3.08396 0.01315 -0.07468 3.04213 2.95776 -0.20862 0.17816 2.25234 -1.92607 -2.85025 -0.77607 1.32870 0.11238 -3.10316 -3.01922 0.04842 2.19872 -2.00659 0.11863 -0.95323 1.12466 -3.03331 -0.11815 3.09501 3.04757 -0.02246 -3.09307 0.01751 0.02432 3.13490 -3.06047 0.07642 0.00792 -3.13838 -0.17704 3.05316 2.85740 -0.19559 0.15430 -3.06059 -2.87372 0.19457 -0.10622 3.12201 2.94824 -0.10672 0.07373 -3.10559 -2.97819 0.12566 0.17209 -3.05812 -3.04003 0.01294 2.99654 -0.11119 -0.07117 3.10429 -0.01076 3.12339 -3.12134 0.01281 0.00593 -3.13724 -3.13097 0.00905 0.06052 -3.13223 -3.04273 0.04771 -0.00472 3.13844 -3.13889 0.00427 -0.06243 3.12983 3.04513 -0.04579 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000047 0.000011 0.009190 0.001039 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.097632e-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 1 1 2 2 2 3 3 4 4 5 5 6 6 7 8 8 9 9 10 10 11 12 12 12 13 13 13 14 15 15 16 16 17 17 18 18 19 20 20 21 14 37 3 4 8 5 10 6 12 7 13 7 15 16 9 14 11 17 11 22 23 24 25 26 27 28 29 20 18 30 19 31 21 32 19 33 34 21 35 36 1.4082 0.9898 1.4679 1.4204 1.4783 1.4207 1.4558 1.4408 1.5196 1.4357 1.5214 1.4531 1.4385 1.4393 1.4428 1.4348 1.4492 1.4245 1.3759 1.093 1.0962 1.0999 1.1062 1.104 1.1061 1.1071 1.0989 1.413 1.395 1.0936 1.3945 1.094 1.4025 1.0955 1.4299 1.0957 1.0958 1.4143 1.0984 1.0949 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 3 3 4 2 2 5 2 2 6 3 3 7 4 4 7 5 5 6 2 2 9 8 8 11 3 3 11 9 9 10 4 4 4 24 24 25 5 5 5 27 27 28 1 1 8 6 6 18 7 7 19 9 9 21 15 15 19 16 16 18 14 14 21 17 17 20 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 37 4 8 8 5 10 10 6 12 12 7 13 13 7 15 15 6 16 16 9 14 14 11 17 17 11 22 22 10 23 23 24 25 26 25 26 26 27 28 29 28 29 29 8 20 20 18 30 30 19 31 31 21 32 32 19 33 33 18 34 34 21 35 35 20 36 36 109.8156 118.7303 117.4086 123.7746 120.9479 117.52 121.2399 118.9743 122.4531 118.2578 118.9383 122.3194 118.7397 120.6902 121.0043 118.2907 119.5771 121.7638 118.5267 119.4118 124.6868 115.5866 118.5864 121.4125 119.8076 122.1966 119.019 118.6625 120.9826 118.2695 120.5597 111.3901 109.5262 112.6911 107.5377 107.2308 108.2777 110.5626 111.7318 112.9679 107.0014 106.4415 107.8139 118.6009 119.4265 121.84 121.6923 119.1449 119.1393 121.5859 119.3486 119.0649 120.3792 118.9909 120.5942 119.9676 120.167 119.8641 119.9222 120.1973 119.8804 120.4171 119.5378 120.0168 119.2843 120.7953 119.8553 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 37 37 4 4 8 8 3 3 8 8 3 3 4 4 2 2 10 10 2 2 5 5 2 2 12 12 2 2 2 6 6 6 3 3 13 13 3 3 3 7 7 7 4 4 15 15 4 4 7 7 5 5 6 6 2 2 14 14 2 2 9 9 8 8 17 17 8 8 11 11 3 3 22 22 1 1 8 8 6 6 30 30 7 7 31 31 9 9 32 32 15 15 33 33 14 14 35 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 14 14 3 3 3 3 4 4 4 4 8 8 8 8 5 5 5 5 10 10 10 10 6 6 6 6 12 12 12 12 12 12 7 7 7 7 13 13 13 13 13 13 7 7 7 7 15 15 15 15 16 16 16 16 9 9 9 9 14 14 14 14 11 11 11 11 17 17 17 17 11 11 11 11 20 20 20 20 18 18 18 18 19 19 19 19 21 21 21 21 19 19 19 19 21 21 21 8 20 5 10 5 10 6 12 6 12 9 14 9 14 7 13 7 13 11 22 11 22 7 15 7 15 24 25 26 24 25 26 6 16 6 16 27 28 29 27 28 29 5 16 5 16 18 30 18 30 19 31 19 31 11 17 11 17 1 20 1 20 10 23 10 23 21 32 21 32 9 23 9 23 21 35 21 35 19 33 19 33 18 34 18 34 20 36 20 36 16 34 16 34 17 36 17 171.9608 -3.9317 -15.652 158.2139 167.601 -18.533 15.1056 -158.3358 -168.3689 18.1897 22.2979 -150.9635 -154.2701 32.4685 4.6487 -175.9452 -168.9878 10.4183 2.8747 -173.055 176.7217 0.792 -4.2647 174.317 169.4533 -11.9651 10.1488 128.9832 -110.4221 -163.3374 -44.5029 76.0917 6.4152 -177.8288 -173.0124 2.7436 126.2054 -114.7356 7.0415 -54.3873 64.6716 -173.5512 -6.7659 177.3408 174.6147 -1.2786 -177.2276 0.9955 1.3872 179.6103 -175.3502 4.3709 0.4489 -179.83 -10.1277 174.939 163.7312 -11.2021 8.8493 -175.3623 -164.6434 11.145 -6.0961 178.8623 168.9207 -6.1209 4.2207 -177.9389 -170.6517 7.1887 9.8511 -175.2207 -174.2053 0.7229 171.6787 -6.3848 -4.0759 177.8606 -0.616 178.9636 -178.8391 0.7405 0.3389 -179.7473 -179.3829 0.5309 3.4686 -179.4686 -174.3369 2.7259 -0.2674 179.8185 -179.8483 0.2376 -3.5773 179.3318 174.4769 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 256.21339999999987 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6.384191 2.569364 3.993320 5.910167 4.565428 5.383649 6.213344 3.543351 4.425786 5.946385 5.764992 0.000000 3.815337 3.335593 4.438382 2.157848 4.761407 2.724426 4.079938 3.992916 5.187385 5.555992 5.819397 1.106171 6.210932 4.167289 2.737105 5.047214 6.126250 4.036935 5.041360 5.284753 6.155299 6.418673 6.811328 1.779483 0.000000 2.442916 3.264577 4.592577 2.195955 5.037399 2.988468 4.378740 3.642305 5.045281 5.759211 5.927968 1.104010 6.550869 3.311888 3.043327 5.396710 5.860096 4.377434 5.405827 4.451016 5.610684 6.727915 6.974732 1.774243 1.791218 0.000000 6.975251 4.562250 3.332986 4.938973 2.172597 4.221066 2.810692 5.732976 6.038750 3.862785 5.212189 6.442618 1.106084 6.863294 5.207748 2.799320 7.387882 5.185195 4.137009 8.064830 8.307054 3.516214 5.857134 7.020001 6.782029 6.940399 0.000000 7.369094 4.568194 3.282241 4.902649 2.188047 4.224988 2.899574 5.784820 5.959054 3.645928 4.989890 6.308680 1.107076 7.080944 5.214700 2.988206 7.329680 5.247649 4.277108 8.256835 8.370690 3.165694 5.549450 6.809715 6.427940 7.031606 1.779080 0.000000 6.851928 4.177929 2.719713 4.969518 2.197051 4.690925 3.480225 5.082705 4.992097 2.580845 3.884971 6.445687 1.098905 6.385694 5.941729 4.013014 6.265911 6.240839 5.405918 7.413738 7.374217 1.904210 4.333274 6.765989 6.839915 7.123717 1.766087 1.782575 0.000000 4.586351 4.136448 4.925379 2.727697 4.679295 2.190281 3.473901 5.184039 6.504294 6.319418 6.946348 2.526641 5.999673 5.361754 1.093576 3.915794 7.617029 2.151229 3.433962 6.660575 7.679475 7.037643 8.014081 3.605048 2.213498 2.426910 6.238089 6.217361 6.865898 0.000000 7.177466 4.959878 4.154410 4.701285 2.745546 3.478527 2.193611 6.383813 7.051996 5.165633 6.488156 6.006185 2.547821 7.371810 3.916251 1.093966 8.468417 3.433047 2.150252 8.725476 9.218438 5.075187 7.299619 6.832167 6.063863 6.417613 2.171790 2.486251 3.613546 5.009601 0.000000 5.303835 4.697112 4.938010 5.939606 6.330520 7.147055 7.319414 3.481825 2.177639 4.062019 2.696054 6.312078 7.048799 3.910660 8.430071 8.711876 1.095493 9.621329 9.747821 3.428993 2.175055 4.730006 2.436862 5.557069 7.063896 6.915530 7.824878 7.684160 6.519525 8.587346 9.073476 0.000000 6.782165 5.907980 6.201420 4.668090 5.390487 3.465784 3.957431 7.198171 8.419314 7.617982 8.553834 4.928182 6.265894 7.568645 2.164049 3.434494 9.673916 1.095738 2.192210 8.934622 9.899601 8.066363 9.588454 6.014619 4.533808 4.851437 6.201743 6.260180 7.317590 2.478220 4.331909 10.578232 0.000000 7.828314 6.218345 5.910566 5.400839 4.672650 3.960841 3.465584 7.667013 8.638064 7.167471 8.371270 6.263850 4.941522 8.374262 3.435562 2.163916 10.023259 2.192425 1.095785 9.786396 10.538533 7.288265 9.297752 7.289653 6.051961 6.425184 4.608182 4.783236 6.033072 4.333026 2.477133 10.780421 2.521474 0.000000 2.662848 4.751143 5.944474 5.209202 7.166572 6.573015 7.423547 3.475419 3.912654 6.145901 5.343938 4.785495 8.446845 2.175554 7.351418 8.777069 3.426039 8.684868 9.330934 1.098351 2.181915 7.197227 5.940224 4.019880 5.734021 4.690168 8.951314 9.222805 8.409097 7.039075 9.512100 4.338435 9.359669 10.399210 0.000000 4.608273 5.457256 6.255986 6.365517 7.655570 7.753741 8.313328 3.981446 3.450673 5.865017 4.656673 6.242214 8.681084 3.443021 8.803975 9.741374 2.176681 10.124130 10.549956 2.177312 1.094886 6.756972 4.790623 5.332194 7.091065 6.522996 9.343907 9.403765 8.353963 8.676867 10.306060 2.520959 10.940356 11.628522 2.509162 0.000000 0.989812 3.934758 5.252957 3.919625 6.158544 5.064420 6.052006 3.268764 4.387304 5.958431 5.646431 3.487298 7.549503 1.976774 5.608177 7.254284 4.623217 6.866013 7.606313 2.457323 3.856797 7.016928 6.533746 3.201930 4.515102 3.002592 7.875769 8.338324 7.768297 5.251276 8.080812 5.693975 7.452709 8.628764 2.255776 4.558432 0.000000 0.6249626 0.2311913 0.1760250 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= 235 235 236 236 236 MxSgAt= 37 MxSgA2= 37. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12561 NPrTT= 64750 LenC2= 11287 LenP2D= 36934. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 1.19D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 235 236 236 236 236 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -845.413793576538 -845.542122108487 -0.128328531949 -845.741737571125 -0.199615462638 -845.748096634914 -0.006359063789 -845.758752657328 -0.010656022414 -845.759869807148 -0.001117149820 -845.759939957027 -0.000070149879 -845.759962198019 -0.000022240992 -845.759965594555 -0.000003396536 -845.760117242976 -0.000151648421 -845.760117429228 -0.000000186252 -845.760117418100 0.000000011128 -845.760117733797 -0.000000315697 -845.760117755373 -0.000000021576 -845.760117757545 -0.000000002172 -845.760117757648 -0.000000000103 -845.760117757688 -0.000000000040 -845.760117757666 0.000000000022 -845.760117758 18 8.431961679634e+02 -5.101770426679e+03 1.845738900308e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654458. IVT= 197220 IEndB= 197220 NGot= 939524096 MDV= 507043971 LenX= 507043971 LenY= 506984966 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.02623198e-01 3.00827835e-01 -1.51939555e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.020622249 0.014832258 0.021608776 -0.013300152 0.028310906 0.005571319 -0.026872765 -0.003258643 0.005450613 0.008810957 0.019236570 -0.024636690 -0.005041586 -0.021754158 0.003157064 0.009800328 0.001356790 0.007394473 -0.003779279 -0.017916471 0.003959439 -0.008685528 0.019402286 -0.004806751 0.020652263 0.014753664 -0.003334617 0.046680544 -0.025439464 -0.002568293 -0.031489208 -0.031511465 -0.000308669 -0.016352073 0.013835062 -0.031050141 0.001786398 -0.007496419 0.007444235 0.037791094 0.005824230 0.017617031 -0.030659474 0.017654004 0.006418225 -0.033180112 0.005847267 -0.002236486 0.014791328 -0.003986875 0.000458345 0.011269077 0.021584888 0.001204921 -0.007078715 -0.024946829 -0.001802563 0.015467297 -0.014313950 -0.008655473 0.013920493 -0.009243515 -0.004760167 -0.007571494 -0.002058634 0.000610194 0.005534144 -0.001723051 0.000028638 0.011526791 0.001006366 0.011103190 -0.018764845 -0.005648920 0.003749837 0.009056251 0.003609092 -0.002887132 -0.008777534 0.005404030 -0.002394529 -0.001011547 -0.006703379 -0.005709866 0.008605818 -0.004294396 -0.001674304 0.007227938 0.000692679 -0.001469293 0.003553811 -0.007761953 0.000675407 -0.000200943 -0.006031136 0.000515328 -0.003370356 0.005690345 0.000401866 -0.006467662 -0.002109488 -0.000134124 -0.001081757 0.007910764 0.000648856 0.006710683 0.000419654 0.000073839 0.011122062 0.008827891 0.000337506 0.046680544 0.013647406 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -845.832217044602 -845.832303221858 -0.000086177255 -845.832359683273 -0.000056461415 -845.832358103351 0.000001579922 -845.832360287134 -0.000002183783 -845.832360300612 -0.000000013479 -845.832360408304 -0.000000107691 -845.832360412748 -0.000000004445 -845.832360412885 -0.000000000136 -845.832360412963 -0.000000000078 -845.832360412936 0.000000000026 -845.832360413 11 8.414426435689e+02 -5.047194367389e+03 1.819438008751e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654458. IVT= 197220 IEndB= 197220 NGot= 939524096 MDV= 507043971 LenX= 507043971 LenY= 506984966 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.793768 -9.971408 -9.918282 -9.916170 -9.913346 -9.911786 -9.910232 -9.909827 -9.909074 -9.909066 -9.907012 -9.906259 -9.902249 -9.901594 -9.900702 -9.900364 -9.900175 -9.898290 -9.897405 -9.889602 -9.876682 -0.973281 -0.800492 -0.781472 -0.751227 -0.725131 -0.718415 -0.686902 -0.672829 -0.653143 -0.648320 -0.641965 -0.587919 -0.577253 -0.567153 -0.556063 -0.532813 -0.507528 -0.500966 -0.469036 -0.462288 -0.453429 -0.429320 -0.424587 -0.414782 -0.395934 -0.391941 -0.385286 -0.380134 -0.374900 -0.367607 -0.361360 -0.358027 -0.351554 -0.347001 -0.333589 -0.329771 -0.327833 -0.323543 -0.320513 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0.667175 0.685161 0.686745 0.703114 0.709042 0.730045 0.735284 0.770952 0.801205 0.809149 0.839386 0.846194 0.874704 0.882371 0.912554 0.922226 0.942079 0.948773 0.957994 0.966671 0.978396 0.983058 0.993316 1.007332 1.012863 1.016039 1.032451 1.054644 1.088322 1.105596 1.110904 1.125668 1.147944 1.151312 1.163500 1.185290 1.198298 1.226808 1.234464 1.246506 1.254759 1.259641 1.272802 1.287113 1.305130 1.328039 1.392315 1.416994 1.422092 1.458803 1.487271 1.753658 22.265672 22.436577 22.496133 22.544200 22.574135 22.580153 22.601191 22.625962 22.638288 22.655547 22.668161 22.673543 22.694627 22.720993 22.747741 22.772794 22.781727 22.788970 22.814992 22.851216 41.533464 29.116476 15.955883 15.953187 15.953527 15.953659 15.953648 15.954246 15.955343 15.954142 15.954903 15.952926 15.952976 15.953085 15.954099 15.955255 15.954129 15.955376 15.954036 15.954001 15.955472 15.955168 2.568044 1.481413 1.499186 1.514153 1.521723 1.536506 1.653218 1.635591 1.636864 1.637457 1.447743 1.541693 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2.338997 2.066088 1.939773 1.587526 1.907496 1.816645 1.960351 2.174507 2.097657 1.891971 1.919289 2.105233 2.002940 2.304965 2.321420 2.120070 2.182511 2.520244 1.710365 2.094805 1.979321 2.564372 2.538669 2.687747 2.425318 2.683228 2.807405 2.241064 2.444429 3.230080 2.384776 2.260873 2.472478 2.382789 2.326299 2.300745 2.306248 2.593911 2.674492 2.793303 2.952854 2.922442 2.771066 2.904743 2.793486 2.926788 2.828053 2.915515 2.939657 2.864800 2.881319 2.793410 2.833155 2.605660 2.670179 2.685380 2.734711 2.733033 2.695042 2.729252 2.944842 2.809565 2.805490 2.995862 2.888120 2.804480 2.994890 2.946019 3.244401 3.041808 2.935656 2.806964 2.837624 2.845456 2.852393 2.875174 5.139653 57.412352 57.407365 57.407960 57.407839 57.403491 57.400134 57.408506 57.408798 57.399752 57.407703 57.397308 57.399090 57.404436 57.408285 57.399013 57.398738 57.386762 57.379214 57.401952 57.385456 105.844983 8.414426435689D+02 PT16007.800S 2017-07-30T21:26:33.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.440239 0.097000 0.381603 0.090113 -0.048462 0.238801 0.305135 0.030920 0.524251 -0.482691 -0.573263 -0.847720 -0.841494 0.265704 -0.382929 -0.435633 -0.489192 -0.293051 -0.285208 -0.497970 -0.257156 0.246435 0.242491 0.238091 0.240775 0.250559 0.237924 0.242720 0.231763 0.261714 0.237729 0.245036 0.232549 0.231921 0.209652 0.231850 0.360272 0.00000 -9.91179 -9.91023 -9.90983 -9.90907 -9.90907 -9.90701 -9.90626 -9.90225 -9.90159 -9.90070 -9.90036 -9.90018 -9.89829 -9.89741 -9.88960 -9.87668 -0.97328 -0.80049 -0.78147 -0.75123 -0.72513 -0.71842 -0.68690 -0.67283 -0.65314 -0.64832 -0.64196 -0.58792 -0.57725 -0.56715 -0.55606 -0.53281 -0.50753 -0.50097 -0.46904 -0.46229 -0.45343 -0.42932 -0.42459 -0.41478 -0.39593 -0.39194 -0.38529 -0.38013 -0.37490 -0.36761 -0.36136 -0.35803 -0.35155 -0.34700 -0.33359 -0.32977 -0.32783 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23 H 1S 2S 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 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1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 1.13231 0.85941 0.94771 0.90843 1.16867 1.06810 1.21677 0.40360 0.29324 0.43937 1.17433 0.81373 0.74316 0.51482 0.89780 0.91118 0.79045 -0.07988 -0.10650 0.21175 1.17435 0.81377 0.74787 0.49994 0.91899 0.90189 0.78143 -0.06487 -0.28311 0.21666 1.17439 0.81374 0.75091 0.45438 0.91049 0.88769 0.77136 0.01624 -0.01908 0.16527 1.17436 0.81378 0.74793 0.44563 0.91281 0.89361 0.77319 0.10369 -0.07975 0.22231 1.17434 0.81374 0.74956 0.48519 0.91902 0.90442 0.78476 -0.08257 -0.18585 0.18248 1.17433 0.81374 0.74886 0.49225 0.91593 0.91001 0.78473 -0.08552 -0.20862 0.17700 1.17428 0.81375 0.74216 0.50244 0.90932 0.88831 0.81903 -0.07884 0.02090 0.18518 1.17436 0.81381 0.75497 0.45440 0.92436 0.90731 0.77097 -0.19112 -0.23451 0.18256 1.17437 0.81394 0.75069 0.55898 0.92597 0.92883 0.76129 0.14418 0.14904 0.23880 1.17436 0.81395 0.74876 0.57292 0.93509 0.90833 0.77558 0.21476 0.11669 0.25067 1.17418 0.81423 0.72168 0.74537 0.93589 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0.25556 0.48404 0.16156 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 O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.437609 0.129177 0.293097 0.074615 -0.007549 0.254914 0.277266 0.023466 0.442886 -0.446087 -0.511111 -0.828271 -0.830599 0.187776 -0.403710 -0.405289 -0.488027 -0.265706 -0.264968 -0.434810 -0.224921 0.227247 0.234656 0.246857 0.223429 0.239761 0.233659 0.237250 0.234818 0.255209 0.242265 0.242800 0.225183 0.225289 0.214244 0.228394 0.354398 0.00000 4.72243141e-01 2.82654143e-01 1.82241153e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2003 0.7184 0.4632 1.4736 -104.2600 -102.6767 -127.8186 6.1234 1.3291 2.6993 7.3251 8.9084 -16.2335 6.1234 1.3291 2.6993 26.2254 11.0229 10.1883 18.9192 15.1280 16.4470 7.5591 6.2526 12.1970 26.0587 -5228.3613 -1963.4592 -312.3360 -0.4290 -13.5678 21.3703 62.3388 41.8511 7.8081 -1163.3534 -1115.2790 -404.2880 47.0288 50.8540 23.3390 0 -845.8323604 7.024E-9 1.614E-5 5.4460226,6.6231902,-12.0692128,4.5525636,0.9881171,2.0068367 C01 [X(C20H16O1)] 0.4722431 0.2826541 0.1822412 @ -0.000026803 0.000032360 0.000016506 0.000037082 -0.000004365 0.000014126 -0.000014857 0.000018203 0.000016060 0.000016304 0.000041676 -0.000040514 -0.000034623 0.000013157 -0.000023945 -0.000013750 -0.000028267 0.000010681 0.000020632 -0.000008887 -0.000001482 -0.000039590 0.000017057 -0.000000762 0.000022100 -0.000007581 -0.000011143 0.000033102 -0.000025805 -0.000010065 -0.000032024 -0.000026374 0.000001732 -0.000019470 -0.000027389 -0.000024864 -0.000004221 0.000012840 0.000026733 0.000026545 -0.000039924 0.000015453 -0.000006937 0.000029506 -0.000008262 -0.000012044 0.000000741 -0.000002101 -0.000007728 -0.000004167 0.000002131 0.000008837 0.000017530 -0.000007793 0.000003846 -0.000012494 0.000004267 0.000029655 -0.000008353 -0.000006315 -0.000000900 -0.000004357 0.000010708 -0.000008885 0.000006437 0.000021191 0.000000837 -0.000000639 0.000004815 0.000003000 0.000006721 -0.000003494 0.000008100 0.000000975 0.000007536 0.000008549 0.000012468 0.000021837 -0.000014687 0.000004112 -0.000006845 0.000002904 -0.000002113 0.000005564 0.000001379 -0.000010527 -0.000019210 0.000007672 0.000000494 -0.000005140 -0.000007515 0.000007757 0.000005648 0.000001327 -0.000009284 0.000002667 0.000001496 0.000006575 -0.000001717 -0.000003759 0.000007769 -0.000007727 0.000006472 -0.000006349 -0.000001011 0.000003545 -0.000008245 -0.000002767 0.000004409 -0.000001257 -0.000002498 256.21339999999987 AuxInfo=1/0/N:13,12,19,18,21,17,16,15,20,11,10,5,4,9,7,6,3,14,2,8,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:37OC3C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s2;s8;s3;s9s10;s4;s5;s1s8;s6;s7;s9;s15;s16s18;s14;s17s20;s10;s11;s12;s12;s12;s13;s13;s13;s15;s16;s17;s18;s19;s20;s21;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000149294 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C20H16O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 256.21339999999987 0 1 AuxInfo=1/0/N:13,12,19,18,21,17,16,15,20,11,10,5,4,9,7,6,3,14,2,8,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:37OC3C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s2;s8;s3;s9s10;s4;s5;s1s8;s6;s7;s9;s15;s16s18;s14;s17s20;s10;s11;s12;s12;s12;s13;s13;s13;s15;s16;s17;s18;s19;s20;s21;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25513.inp" -scrdir="/scratch/" chk=000149294-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 000149294 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 (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| 0.000072 0.000025 0.053598 0.008914 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.012961e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1540.4813658157 242 568 242 72 72 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.21339999999987 AuxInfo=1/0/N:13,12,19,18,21,17,16,15,20,11,10,5,4,9,7,6,3,14,2,8,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:37OC3C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s2;s8;s3;s9s10;s4;s5;s1s8;s6;s7;s9;s15;s16s18;s14;s17s20;s10;s11;s12;s12;s12;s13;s13;s13;s15;s16;s17;s18;s19;s20;s21;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.956329 0.000000 4.295578 1.467913 0.000000 2.966875 1.420418 2.485330 0.000000 5.194583 2.513581 1.420700 2.900888 0.000000 4.155135 2.465033 2.843897 1.440832 2.496440 0.000000 5.112096 2.872078 2.460372 2.514910 1.435682 1.453115 0.000000 2.444599 1.478285 2.517526 2.556866 3.823488 3.844182 4.337026 0.000000 3.713329 2.522277 2.905393 3.808775 4.325646 4.978749 5.190748 1.442812 0.000000 5.075923 2.499784 1.455794 3.765110 2.506592 4.276395 3.799631 2.852134 2.458886 0.000000 4.878519 2.871131 2.479311 4.245663 3.770275 5.108433 4.930051 2.486518 1.449186 1.375904 0.000000 2.729509 2.577420 3.875687 1.519559 4.397320 2.541296 3.881064 3.083752 4.395198 4.984033 5.162731 0.000000 6.606174 3.924428 2.577643 4.420538 1.521401 3.878584 2.544868 5.080822 5.281695 2.998202 4.373431 5.908865 0.000000 1.408162 2.580353 3.821362 3.154283 5.006668 4.515392 5.275544 1.434826 2.434862 4.242054 3.748426 3.133306 6.331041 0.000000 4.829512 3.788084 4.281372 2.506067 3.794482 1.438466 2.482351 5.047204 6.280830 5.709064 6.513134 2.915452 5.018908 5.469887 0.000000 6.358828 4.308062 3.792535 3.812547 2.511671 2.486148 1.439338 5.768311 6.604732 5.013299 6.241635 5.022827 2.927629 6.655552 2.822396 0.000000 4.213738 3.838044 4.325387 5.011799 5.744021 6.282915 6.591987 2.500691 1.424532 3.740677 2.486327 5.314771 6.649105 2.816694 7.516305 8.012163 0.000000 6.110365 4.936360 5.132104 3.788319 4.294911 2.474639 2.861715 6.285786 7.453212 6.543104 7.515163 4.308405 5.201727 6.779498 1.395046 2.445142 8.747997 0.000000 6.782014 5.147942 4.933674 4.305258 3.788170 2.865095 2.473641 6.592536 7.593841 6.247944 7.397815 5.200070 4.317626 7.296561 2.446175 1.394495 8.968224 1.429944 0.000000 2.436077 3.867371 4.977141 4.525902 6.262349 5.913090 6.648540 2.488824 2.815647 5.084362 4.251348 4.323931 7.498965 1.412963 6.844470 8.043412 2.430531 8.172334 8.707687 0.000000 3.729498 4.363642 5.187473 5.299308 6.579582 6.674392 7.218544 2.887247 2.452928 4.892141 3.767439 5.277687 7.645485 2.453599 7.755615 8.646728 1.402452 9.061622 9.461229 1.414287 0.000000 6.133125 3.489517 2.204017 4.642647 2.735132 4.911451 4.149250 3.944396 3.440417 1.092984 2.128463 5.935002 2.628956 5.325916 6.315321 5.148299 4.601792 6.976585 6.473080 6.131387 5.839605 0.000000 5.833905 3.963594 3.473392 5.324821 4.654072 6.163734 5.899959 3.471558 2.192368 2.151365 1.096171 6.191606 5.007488 4.612699 7.570537 7.152803 2.692650 8.541446 8.357429 4.864915 4.086818 2.457560 0.000000 2.529712 2.695710 4.084194 2.176668 4.897919 3.453198 4.656734 2.678443 3.855144 4.929702 4.814716 1.099870 6.384191 2.569365 3.993321 5.910167 4.565428 5.383650 6.213343 3.543351 4.425786 5.946384 5.764992 0.000000 3.815336 3.335594 4.438383 2.157849 4.761407 2.724426 4.079938 3.992916 5.187386 5.555993 5.819397 1.106171 6.210932 4.167290 2.737105 5.047214 6.126250 4.036935 5.041360 5.284753 6.155299 6.418673 6.811329 1.779483 0.000000 2.442916 3.264577 4.592576 2.195954 5.037399 2.988467 4.378739 3.642305 5.045280 5.759211 5.927967 1.104010 6.550869 3.311888 3.043326 5.396710 5.860097 4.377434 5.405826 4.451016 5.610684 6.727914 6.974732 1.774243 1.791217 0.000000 6.975251 4.562250 3.332986 4.938973 2.172597 4.221066 2.810693 5.732976 6.038750 3.862784 5.212189 6.442618 1.106084 6.863294 5.207749 2.799320 7.387883 5.185196 4.137009 8.064829 8.307053 3.516214 5.857134 7.020001 6.782029 6.940398 0.000000 7.369093 4.568193 3.282241 4.902649 2.188046 4.224988 2.899574 5.784820 5.959054 3.645927 4.989890 6.308679 1.107075 7.080944 5.214700 2.988206 7.329680 5.247649 4.277108 8.256834 8.370689 3.165693 5.549449 6.809714 6.427940 7.031605 1.779080 0.000000 6.851928 4.177928 2.719713 4.969518 2.197051 4.690925 3.480225 5.082705 4.992097 2.580845 3.884971 6.445686 1.098906 6.385694 5.941729 4.013015 6.265911 6.240839 5.405918 7.413737 7.374216 1.904209 4.333273 6.765989 6.839915 7.123716 1.766087 1.782575 0.000000 4.586352 4.136448 4.925379 2.727697 4.679296 2.190281 3.473901 5.184039 6.504294 6.319418 6.946348 2.526642 5.999673 5.361755 1.093576 3.915794 7.617030 2.151228 3.433962 6.660575 7.679475 7.037643 8.014081 3.605048 2.213498 2.426910 6.238089 6.217360 6.865898 0.000000 7.177466 4.959878 4.154409 4.701284 2.745547 3.478526 2.193611 6.383813 7.051995 5.165633 6.488156 6.006184 2.547821 7.371810 3.916251 1.093965 8.468417 3.433047 2.150251 8.725475 9.218438 5.075186 7.299619 6.832167 6.063863 6.417612 2.171790 2.486252 3.613547 5.009601 0.000000 5.303834 4.697112 4.938010 5.939606 6.330520 7.147055 7.319413 3.481825 2.177639 4.062019 2.696053 6.312077 7.048798 3.910659 8.430071 8.711876 1.095492 9.621329 9.747821 3.428993 2.175055 4.730006 2.436863 5.557068 7.063896 6.915529 7.824878 7.684159 6.519525 8.587345 9.073475 0.000000 6.782165 5.907979 6.201419 4.668089 5.390487 3.465783 3.957430 7.198171 8.419313 7.617982 8.553834 4.928181 6.265894 7.568645 2.164048 3.434494 9.673916 1.095737 2.192210 8.934622 9.899600 8.066362 9.588454 6.014618 4.533807 4.851436 6.201743 6.260180 7.317590 2.478220 4.331908 10.578231 0.000000 7.828314 6.218345 5.910565 5.400839 4.672650 3.960840 3.465584 7.667013 8.638064 7.167471 8.371270 6.263850 4.941522 8.374262 3.435562 2.163915 10.023259 2.192425 1.095785 9.786396 10.538533 7.288264 9.297752 7.289653 6.051961 6.425184 4.608182 4.783235 6.033072 4.333026 2.477133 10.780420 2.521475 0.000000 2.662848 4.751143 5.944474 5.209202 7.166572 6.573015 7.423546 3.475418 3.912654 6.145901 5.343938 4.785494 8.446845 2.175554 7.351418 8.777069 3.426039 8.684868 9.330934 1.098351 2.181915 7.197227 5.940224 4.019879 5.734021 4.690168 8.951313 9.222804 8.409097 7.039075 9.512100 4.338434 9.359668 10.399210 0.000000 4.608273 5.457257 6.255986 6.365518 7.655570 7.753742 8.313329 3.981446 3.450673 5.865017 4.656673 6.242214 8.681084 3.443021 8.803975 9.741374 2.176681 10.124131 10.549956 2.177313 1.094887 6.756972 4.790623 5.332194 7.091065 6.522997 9.343907 9.403765 8.353963 8.676867 10.306060 2.520958 10.940356 11.628522 2.509163 0.000000 0.989812 3.934758 5.252957 3.919625 6.158544 5.064420 6.052005 3.268763 4.387304 5.958431 5.646430 3.487298 7.549503 1.976774 5.608177 7.254284 4.623217 6.866013 7.606312 2.457323 3.856797 7.016928 6.533746 3.201930 4.515102 3.002592 7.875768 8.338323 7.768297 5.251276 8.080811 5.693974 7.452708 8.628764 2.255776 4.558433 0.000000 C20H16O 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 0 256.21339999999987 AuxInfo=1/0/N:13,12,19,18,21,17,16,15,20,11,10,5,4,9,7,6,3,14,2,8,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:37OC3C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s2;s8;s3;s9s10;s4;s5;s1s8;s6;s7;s9;s15;s16s18;s14;s17s20;s10;s11;s12;s12;s12;s13;s13;s13;s15;s16;s17;s18;s19;s20;s21;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6249626 0.2311913 0.1760250 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= 12561 NPrTT= 64750 LenC2= 11287 LenP2D= 36934. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 1.19D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 235 236 236 236 236 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -845.526867118628 -845.640209520074 -0.113342401445 -845.811172279466 -0.170962759392 -845.820213913687 -0.009041634221 -845.830807597957 -0.010593684271 -845.832214804289 -0.001407206331 -845.832267607800 -0.000052803512 -845.832282010756 -0.000014402955 -845.832284348159 -0.000002337403 -845.832405011629 -0.000120663471 -845.832405234274 -0.000000222645 -845.832405164920 0.000000069354 -845.832405418710 -0.000000253790 -845.832405438998 -0.000000020288 -845.832405440213 -0.000000001215 -845.832405440264 -0.000000000051 -845.832405440285 -0.000000000022 -845.832405440259 0.000000000026 -845.832405440 18 8.414423871310e+02 -5.047193982100e+03 1.819437823713e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=439654858. IVT= 197620 IEndB= 197620 NGot= 939524096 MDV= 507043571 LenX= 507043571 LenY= 506984566 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523480 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=439468218. 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.22D-14 1.00D-09 XBig12= 1.62D+03 2.27D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.22D-14 1.00D-09 XBig12= 2.19D+02 2.14D+00. 111 vectors produced by pass 2 Test12= 1.22D-14 1.00D-09 XBig12= 1.50D+00 8.70D-02. 111 vectors produced by pass 3 Test12= 1.22D-14 1.00D-09 XBig12= 6.18D-04 1.43D-03. 79 vectors produced by pass 4 Test12= 1.22D-14 1.00D-09 XBig12= 1.01D-07 2.27D-05. 11 vectors produced by pass 5 Test12= 1.22D-14 1.00D-09 XBig12= 9.19D-12 1.55D-07. 3 vectors produced by pass 6 Test12= 1.22D-14 1.00D-09 XBig12= 5.08D-15 5.27D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 537 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 251.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 407.059 -8.983 243.933 8.675 -1.611 104.418 889.085 -25.168 547.107 36.460 -5.405 178.661 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3685.500S 2017-07-30T21:42:24.000+02:00 -18.79377 -9.97141 -9.91829 -9.91617 -9.91335 -9.91179 -9.91024 -9.90983 -9.90908 -9.90907 -9.90702 -9.90626 -9.90225 -9.90160 -9.90070 -9.90036 -9.90018 -9.89829 -9.89741 -9.88961 -9.87668 -0.97328 -0.80050 -0.78147 -0.75123 -0.72513 -0.71842 -0.68690 -0.67283 -0.65314 -0.64832 -0.64197 -0.58792 -0.57725 -0.56715 -0.55607 -0.53281 -0.50753 -0.50097 -0.46904 -0.46229 -0.45343 -0.42932 -0.42459 -0.41478 -0.39594 -0.39194 -0.38529 -0.38014 -0.37490 -0.36761 -0.36136 -0.35803 -0.35155 -0.34700 -0.33359 -0.32977 -0.32783 -0.32354 -0.32051 -0.31103 -0.30550 -0.29519 -0.28832 -0.27919 -0.27445 -0.25231 -0.24000 -0.22257 -0.21892 -0.18459 -0.16818 -0.08270 -0.05797 -0.03443 -0.01606 0.00638 0.01883 0.03120 0.06008 0.08810 0.09091 0.10574 0.11197 0.11512 0.11906 0.12806 0.13036 0.13950 0.14169 0.14532 0.15206 0.15401 0.15876 0.16410 0.16645 0.17749 0.18350 0.19027 0.19671 0.21279 0.21449 0.21930 0.22472 0.23540 0.23856 0.24517 0.24939 0.25414 0.25579 0.26567 0.27136 0.27671 0.28414 0.29509 0.30329 0.30455 0.30829 0.31194 0.32079 0.32640 0.33052 0.34630 0.34656 0.34777 0.35176 0.35702 0.36461 0.36821 0.37359 0.37557 0.38054 0.38568 0.38806 0.38872 0.39618 0.40239 0.40324 0.40896 0.41074 0.41665 0.41972 0.42698 0.43502 0.43803 0.44357 0.45212 0.46308 0.47343 0.47563 0.48860 0.49387 0.50417 0.50832 0.51817 0.53163 0.54230 0.54849 0.56263 0.56739 0.58403 0.58980 0.59664 0.60770 0.61176 0.63542 0.63848 0.64368 0.65575 0.66717 0.68515 0.68673 0.70311 0.70904 0.73004 0.73528 0.77095 0.80121 0.80914 0.83938 0.84620 0.87470 0.88237 0.91255 0.92223 0.94208 0.94877 0.95799 0.96667 0.97839 0.98306 0.99332 1.00733 1.01287 1.01603 1.03245 1.05464 1.08832 1.10560 1.11090 1.12567 1.14795 1.15131 1.16350 1.18529 1.19830 1.22681 1.23447 1.24651 1.25476 1.25965 1.27280 1.28711 1.30513 1.32805 1.39231 1.41700 1.42209 1.45880 1.48727 1.75366 22.26567 22.43658 22.49613 22.54420 22.57413 22.58015 22.60119 22.62596 22.63828 22.65555 22.66816 22.67354 22.69462 22.72099 22.74774 22.77279 22.78173 22.78897 22.81499 22.85121 41.53346 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 O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.437598 0.129290 0.292994 0.074581 -0.007594 0.254857 0.277267 0.023436 0.442812 -0.446040 -0.511085 -0.828253 -0.830596 0.187809 -0.403754 -0.405303 -0.487996 -0.265703 -0.264955 -0.434795 -0.224925 0.227250 0.234663 0.246868 0.223436 0.239773 0.233667 0.237268 0.234822 0.255225 0.242276 0.242794 0.225185 0.225287 0.214236 0.228399 0.354401 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 O C C C C C C C C C C C C C C C C C C C C -0.083196 0.129290 0.292994 0.074581 -0.007594 0.254857 0.277267 0.023436 0.442812 -0.218790 -0.276422 -0.118177 -0.124839 0.187809 -0.148528 -0.163027 -0.245202 -0.040518 -0.039668 -0.220559 0.003474 0.00000 -4.78225021e-01 -2.71794625e-01 1.83134050e-01 4.07059236e+02 -8.98301240e+00 2.43933059e+02 8.67541942e+00 -1.61064211e+00 1.04418166e+02 -10.4638 -4.1259 -0.0007 -0.0003 0.0001 6.8191 44.5007 67.5087 79.6079 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 44.3246 67.4602 79.5611 106.3470 135.5652 160.0086 184.1852 205.9514 237.5447 263.5725 283.5799 298.0686 312.6548 330.1867 342.3412 352.6509 387.8450 415.1655 423.7043 465.0818 482.2208 490.5584 511.8856 521.4150 526.3407 555.8298 566.5019 590.8535 603.5835 625.6787 638.1784 688.8334 696.3512 746.3541 748.5539 762.4565 778.9909 793.3797 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