Gaussian 09 GINC-KIMIK2019 CBGUSER 000187401 EM64L-G09RevD.01 12-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 328.2329999999998 0 1 AuxInfo=1/0/N:26,25,22,21,20,19,16,15,14,13,12,18,24,23,10,9,8,7,6,17,5,11,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.1,24.1/rA:42OOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8s9;s1s5;s6;s7;s8;s9;s10;s2s11;s12s17;s13;s15s19;s14;s16s21;s1s3;s2s4;s23;s24;s12;s13;s14;s15;s16;s18;s19;s20;s21;s22;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22207.inp" -scrdir="/scratch/" chk=000187401.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000187401 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 16 16 16 16 12 12 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 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 5 5 5 6 6 7 7 8 8 9 9 10 11 12 12 13 13 14 14 15 15 16 16 17 18 19 19 20 21 21 22 23 24 25 25 25 26 26 26 11 23 17 24 23 24 6 7 11 8 12 9 13 10 14 10 15 16 17 18 27 19 28 21 29 20 30 22 31 18 32 20 33 34 22 35 36 25 26 37 38 39 40 41 42 1.3987 1.403 1.3924 1.401 1.1993 1.2 1.4201 1.4662 1.4166 1.466 1.414 1.4163 1.4145 1.4119 1.4162 1.4649 1.4147 1.4157 1.4045 1.3856 1.0948 1.3871 1.0936 1.3856 1.0925 1.386 1.0921 1.3856 1.0922 1.401 1.0933 1.4052 1.0883 1.0886 1.407 1.0889 1.0887 1.4883 1.4868 1.1026 1.1011 1.1024 1.1035 1.1019 1.1027 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 17 6 6 7 5 5 8 5 5 9 6 6 10 7 7 10 8 8 9 1 1 5 6 6 18 7 7 19 8 8 21 9 9 20 10 10 22 2 2 11 12 12 17 13 13 20 15 15 19 14 14 22 16 16 21 1 1 3 2 2 4 23 23 23 37 37 38 24 24 24 40 40 41 1 2 5 5 5 6 6 6 7 7 7 8 8 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110.4081 110.8508 112.6314 107.3499 107.2928 108.094 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 23 23 11 11 24 24 17 17 7 7 11 11 6 6 11 11 6 6 7 7 5 5 12 12 5 5 8 8 5 5 13 13 5 5 9 9 6 6 14 14 6 6 10 10 7 7 15 15 7 7 10 10 8 8 9 9 1 1 5 5 6 6 27 27 7 7 28 28 8 8 29 29 9 9 30 30 10 10 31 31 2 2 11 11 13 13 33 33 14 14 35 35 1 1 1 3 3 3 2 2 2 4 4 4 1 1 1 1 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 21 21 21 21 23 23 23 23 23 23 24 24 24 24 24 24 11 11 23 23 17 17 24 24 6 6 6 6 7 7 7 7 11 11 11 11 8 8 8 8 12 12 12 12 9 9 9 9 13 13 13 13 10 10 10 10 14 14 14 14 10 10 10 10 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 20 20 20 20 22 22 22 22 18 18 18 18 20 20 20 20 22 22 22 22 25 25 25 25 25 25 26 26 26 26 26 26 5 17 3 25 11 18 4 26 8 12 8 12 9 13 9 13 1 17 1 17 10 14 10 14 18 27 18 27 10 15 10 15 19 28 19 28 9 16 9 16 21 29 21 29 8 16 8 16 20 30 20 30 22 31 22 31 2 18 2 18 17 32 17 32 20 33 20 33 22 35 22 35 19 34 19 34 21 36 21 36 12 32 12 32 15 34 15 34 16 36 16 36 37 38 39 37 38 39 40 41 42 40 41 42 -107.9955 75.6433 1.0679 -179.6521 -155.2034 27.0383 -6.0024 174.7321 7.3065 -174.9193 -172.4986 5.2756 -10.1957 168.1579 169.5957 -12.0508 178.5427 -5.248 -1.2538 174.9554 0.3081 178.5025 -177.4732 0.7212 -2.0326 178.4272 175.745 -3.7951 5.4474 -176.7833 -172.9653 4.8039 177.5549 -3.8657 -4.0714 174.5079 -5.0955 176.5865 176.6734 -1.6446 -177.1442 2.5531 1.0689 -179.2338 2.176 -179.5405 -175.5693 2.7141 -2.3074 178.1734 175.4591 -4.0601 1.0732 -179.0399 -177.2219 2.6651 0.3334 178.191 -175.9869 1.8707 -1.5106 -179.71 178.0313 -0.1682 0.7054 -179.6904 -177.8852 1.719 0.1275 179.9102 -179.5692 0.2135 -1.1078 179.7149 178.4098 -0.7675 0.125 -179.9706 -179.7615 0.143 179.2278 -2.5593 1.6033 179.8162 1.9251 -178.8932 -177.6812 1.5005 -0.7307 179.3642 179.4852 -0.4199 -103.6402 137.5841 16.4615 75.566 -43.2097 -164.3323 -105.4235 135.7484 14.4927 75.3843 -43.4439 -164.6995 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 233 252 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 42 42 42 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= 17766 NPrTT= 92400 LenC2= 15212 LenP2D= 47854. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 3.83D-05 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 233 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00045 0.00063 0.00291 0.00402 0.01238 0.01484 0.01677 0.01686 0.01691 0.01715 0.01731 0.01789 0.01803 0.01841 0.01910 0.01998 0.02010 0.02032 0.02033 0.02040 0.02059 0.02061 0.02079 0.02110 0.02125 0.02128 0.02144 0.02148 0.02181 0.02192 0.02196 0.02198 0.03812 0.04488 0.04844 0.07338 0.07458 0.07628 0.07894 0.14744 0.15561 0.15887 0.15992 0.15997 0.15999 0.15999 0.16000 0.16012 0.16030 0.16059 0.16136 0.16197 0.16268 0.16550 0.16665 0.18558 0.22000 0.22001 0.22379 0.22612 0.22937 0.23846 0.24477 0.24773 0.24815 0.24859 0.24868 0.25085 0.25200 0.25854 0.25869 0.27472 0.27893 0.30805 0.33248 0.33320 0.33352 0.33421 0.33440 0.33512 0.33608 0.33890 0.34211 0.34302 0.34424 0.34535 0.34558 0.34567 0.34745 0.34950 0.34966 0.34991 0.35040 0.36985 0.38522 0.38702 0.39349 0.39667 0.40448 0.40703 0.41020 0.42063 0.42686 0.42856 0.44048 0.44368 0.44439 0.45069 0.45977 0.46447 0.46609 0.46854 0.47094 0.47618 0.47693 0.49112 0.57390 0.70867 0.89896 1.03647 RFO step: Lambda=-3.97025037D-09. 1 2 0.00057310 0.00000011 0.00000006 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 2.69510 2.69607 2.68369 2.69410 2.34567 2.34809 2.72997 2.79822 2.71135 2.78660 2.69118 2.72442 2.70545 2.70996 2.70029 2.78428 2.69719 2.69891 2.66493 2.64013 2.06185 2.64958 2.05557 2.64720 2.06426 2.64671 2.06462 2.64709 2.06472 2.66511 2.05979 2.67644 2.07027 2.06992 2.68085 2.06967 2.06970 2.85438 2.85309 2.08588 2.07743 2.08629 2.08853 2.07788 2.08274 2.09090 2.13446 2.08162 2.03591 2.16565 2.10076 2.08348 2.09859 2.08635 2.13947 2.05653 2.09536 2.11878 2.06847 2.10544 2.07389 2.10337 2.08755 2.07146 2.12390 2.11061 2.03937 2.13249 2.14222 2.09351 2.04745 2.12996 2.07653 2.07643 2.12605 2.09952 2.05756 2.13118 2.09070 2.06112 2.12579 2.09550 2.06189 2.01789 2.16113 2.10264 2.06562 2.11397 2.10309 2.09294 2.09024 2.09995 2.08042 2.09768 2.10486 2.08793 2.09496 2.10026 2.08639 2.09636 2.10044 2.15924 1.89763 2.22630 2.16716 1.89585 2.22015 1.92545 1.91490 1.91644 1.91544 1.87387 1.91737 1.90096 1.91560 1.93351 1.90355 1.88101 1.92847 -2.09791 1.08342 0.08199 -3.06550 -2.51857 0.68221 -0.11439 3.02004 0.11204 -3.05783 -3.02454 0.08878 -0.13245 2.96421 3.00373 -0.18279 3.09585 -0.08764 -0.04047 3.05923 -0.00295 3.10182 -3.11602 -0.01125 -0.03183 3.11479 3.08152 -0.05504 0.04483 -3.13005 -3.05395 0.05434 3.13968 -0.02714 -0.04611 3.07026 -0.08573 3.08110 3.09163 -0.02472 -3.09262 0.03736 0.01270 -3.14051 0.06458 -3.10304 -3.04315 0.07241 -0.02259 3.14034 3.08575 -0.03451 0.01841 -3.11961 -3.09739 0.04778 0.04309 3.12763 -3.05823 0.02631 -0.03206 -3.13963 3.10463 -0.00295 0.00389 3.13448 -3.11249 0.01811 0.00668 3.13864 -3.12356 0.00840 -0.02025 -3.13907 3.10035 -0.01847 0.00094 -3.13945 3.13903 -0.00136 3.11479 -0.06060 0.03512 -3.14027 0.02978 -3.13468 -3.10075 0.01797 -0.01359 3.12680 3.13767 -0.00513 -0.96199 -3.07430 1.09993 2.17341 0.06110 -2.04785 -1.29713 2.90320 0.76886 1.83702 -0.24584 -2.38017 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 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 0.00000 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 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 0.00000 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 0.00000 -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 -0.00001 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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0.00010 -0.00011 -0.00008 -0.00002 0.00001 -0.00019 -0.00029 -0.00012 -0.00022 -0.00008 -0.00010 -0.00014 -0.00016 -0.00010 -0.00015 0.00000 -0.00005 -0.00004 0.00000 0.00001 0.00004 0.00002 0.00002 0.00002 0.00001 -0.00002 -0.00003 -0.00001 -0.00003 -0.00005 0.00000 -0.00008 -0.00003 -0.00001 -0.00001 0.00001 0.00001 0.00003 -0.00001 0.00008 0.00004 -0.00002 -0.00001 -0.00006 -0.00005 0.00006 0.00006 0.00008 0.00007 0.00004 0.00008 0.00000 0.00004 0.00037 0.00035 0.00033 0.00037 0.00035 0.00033 -0.00013 -0.00010 -0.00016 -0.00017 -0.00013 -0.00020 -0.00008 -0.00003 0.00001 -0.00004 0.00003 0.00003 -0.00002 0.00000 0.00002 -0.00001 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 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00005 0.00002 0.00001 0.00003 -0.00003 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00003 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 -0.00001 -0.00001 0.00002 0.00000 0.00002 -0.00002 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 -0.00001 0.00000 0.00001 0.00002 -0.00003 -0.00005 0.00000 0.00003 0.00001 -0.00006 0.00008 -0.00004 0.00000 0.00001 0.00000 -0.00001 0.00004 0.00005 0.00004 -0.00016 -0.00022 0.00014 0.00009 -0.00016 -0.00016 -0.00038 -0.00034 -0.00026 -0.00023 -0.00009 -0.00001 -0.00022 -0.00013 0.00014 0.00016 0.00027 0.00028 0.00045 0.00060 0.00041 0.00057 0.00015 0.00022 0.00018 0.00026 0.00050 0.00034 0.00041 0.00026 -0.00026 -0.00027 -0.00017 -0.00018 -0.00004 0.00010 -0.00020 -0.00005 -0.00005 0.00007 0.00011 0.00023 -0.00043 -0.00058 -0.00027 -0.00042 -0.00016 -0.00019 -0.00031 -0.00035 -0.00004 -0.00014 0.00010 0.00000 -0.00002 0.00002 -0.00004 0.00000 0.00002 0.00004 -0.00005 -0.00004 -0.00003 -0.00003 -0.00002 -0.00002 -0.00006 0.00001 -0.00018 -0.00010 -0.00004 -0.00003 -0.00001 0.00000 0.00009 -0.00001 0.00019 0.00008 -0.00005 -0.00006 -0.00010 -0.00011 0.00014 0.00012 0.00014 0.00013 -0.00004 0.00006 -0.00011 -0.00001 -0.00005 -0.00002 -0.00013 -0.00010 -0.00008 -0.00019 -0.00005 -0.00003 -0.00009 -0.00006 -0.00003 -0.00009 2.69503 2.69605 2.68370 2.69406 2.34570 2.34812 2.72996 2.79822 2.71137 2.78660 2.69119 2.72442 2.70545 2.70996 2.70030 2.78427 2.69719 2.69891 2.66492 2.64013 2.06185 2.64957 2.05557 2.64720 2.06426 2.64670 2.06462 2.64708 2.06472 2.66510 2.05979 2.67645 2.07027 2.06992 2.68086 2.06967 2.06970 2.85436 2.85309 2.08590 2.07742 2.08629 2.08854 2.07787 2.08273 2.09095 2.13448 2.08162 2.03594 2.16561 2.10077 2.08349 2.09858 2.08635 2.13948 2.05652 2.09537 2.11878 2.06847 2.10544 2.07389 2.10337 2.08755 2.07145 2.12389 2.11063 2.03939 2.13246 2.14221 2.09351 2.04745 2.12996 2.07652 2.07643 2.12605 2.09952 2.05756 2.13118 2.09070 2.06111 2.12579 2.09550 2.06189 2.01788 2.16112 2.10267 2.06562 2.11399 2.10307 2.09293 2.09025 2.09995 2.08042 2.09768 2.10486 2.08793 2.09496 2.10025 2.08639 2.09636 2.10044 2.15924 1.89762 2.22630 2.16717 1.89587 2.22012 1.92540 1.91490 1.91647 1.91545 1.87381 1.91744 1.90092 1.91560 1.93352 1.90355 1.88100 1.92851 -2.09786 1.08346 0.08183 -3.06572 -2.51843 0.68231 -0.11454 3.01988 0.11166 -3.05817 -3.02480 0.08855 -0.13255 2.96421 3.00351 -0.18292 3.09599 -0.08748 -0.04020 3.05952 -0.00250 3.10242 -3.11561 -0.01069 -0.03168 3.11502 3.08170 -0.05478 0.04533 -3.12971 -3.05354 0.05460 3.13942 -0.02741 -0.04628 3.07008 -0.08578 3.08120 3.09144 -0.02477 -3.09266 0.03743 0.01281 -3.14028 0.06415 -3.10361 -3.04343 0.07200 -0.02275 3.14015 3.08543 -0.03485 0.01837 -3.11975 -3.09729 0.04778 0.04306 3.12765 -3.05827 0.02631 -0.03204 -3.13959 3.10457 -0.00299 0.00386 3.13445 -3.11250 0.01809 0.00662 3.13866 -3.12374 0.00830 -0.02029 -3.13910 3.10034 -0.01847 0.00104 -3.13946 3.13922 -0.00128 3.11474 -0.06067 0.03503 -3.14038 0.02992 -3.13456 -3.10061 0.01810 -0.01362 3.12687 3.13755 -0.00514 -0.96204 -3.07432 1.09980 2.17330 0.06102 -2.04804 -1.29719 2.90317 0.76878 1.83696 -0.24588 -2.38026 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000003 0.002742 0.000573 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.353574e-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 5 5 5 6 6 7 7 8 8 9 9 10 11 12 12 13 13 14 14 15 15 16 16 17 18 19 19 20 21 21 22 23 24 25 25 25 26 26 26 11 23 17 24 23 24 6 7 11 8 12 9 13 10 14 10 15 16 17 18 27 19 28 21 29 20 30 22 31 18 32 20 33 34 22 35 36 25 26 37 38 39 40 41 42 1.4262 1.4267 1.4201 1.4257 1.2413 1.2426 1.4446 1.4808 1.4348 1.4746 1.4241 1.4417 1.4317 1.434 1.4289 1.4734 1.4273 1.4282 1.4102 1.3971 1.0911 1.4021 1.0878 1.4008 1.0924 1.4006 1.0926 1.4008 1.0926 1.4103 1.09 1.4163 1.0955 1.0954 1.4186 1.0952 1.0952 1.5105 1.5098 1.1038 1.0993 1.104 1.1052 1.0996 1.1021 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 17 6 6 7 5 5 8 5 5 9 6 6 10 7 7 10 8 8 9 1 1 5 6 6 18 7 7 19 8 8 21 9 9 20 10 10 22 2 2 11 12 12 17 13 13 20 15 15 19 14 14 22 16 16 21 1 1 3 2 2 4 23 23 23 37 37 38 24 24 24 40 40 41 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 23 24 7 11 11 8 12 12 9 13 13 10 14 14 10 15 15 9 16 16 5 17 17 18 27 27 19 28 28 21 29 29 20 30 30 22 31 31 11 18 18 17 32 32 20 33 33 19 34 34 22 35 35 21 36 36 3 25 25 4 26 26 37 38 39 38 39 39 40 41 42 41 42 42 119.7998 122.2958 119.2678 116.6491 124.0824 120.3649 119.3747 120.2405 119.5392 122.5826 117.8303 120.0555 121.3972 118.5146 120.6331 118.8251 120.5141 119.6075 118.6857 121.6904 120.929 116.8473 122.1828 122.74 119.9492 117.3101 122.0378 118.9763 118.9704 121.8139 120.2936 117.8893 122.1076 119.7881 118.0935 121.7988 120.0633 118.1375 115.6167 123.8235 120.4726 118.3512 121.1218 120.498 119.9165 119.762 120.3186 119.1993 120.1881 120.5995 119.6297 120.0321 120.3359 119.5412 120.1124 120.3464 123.7153 108.7262 127.5575 124.1692 108.6244 127.205 110.3204 109.7157 109.8042 109.7468 107.3648 109.857 108.917 109.756 110.7818 109.0653 107.7741 110.4933 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 23 23 11 11 24 24 17 17 7 7 11 11 6 6 11 11 6 6 7 7 5 5 12 12 5 5 8 8 5 5 13 13 5 5 9 9 6 6 14 14 6 6 10 10 7 7 15 15 7 7 10 10 8 8 9 9 1 1 5 5 6 6 27 27 7 7 28 28 8 8 29 29 9 9 30 30 10 10 31 31 2 2 11 11 13 13 33 33 14 14 35 35 1 1 1 3 3 3 2 2 2 4 4 1 1 1 1 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 21 21 21 21 23 23 23 23 23 23 24 24 24 24 24 11 11 23 23 17 17 24 24 6 6 6 6 7 7 7 7 11 11 11 11 8 8 8 8 12 12 12 12 9 9 9 9 13 13 13 13 10 10 10 10 14 14 14 14 10 10 10 10 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 20 20 20 20 22 22 22 22 18 18 18 18 20 20 20 20 22 22 22 22 25 25 25 25 25 25 26 26 26 26 26 5 17 3 25 11 18 4 26 8 12 8 12 9 13 9 13 1 17 1 17 10 14 10 14 18 27 18 27 10 15 10 15 19 28 19 28 9 16 9 16 21 29 21 29 8 16 8 16 20 30 20 30 22 31 22 31 2 18 2 18 17 32 17 32 20 33 20 33 22 35 22 35 19 34 19 34 21 36 21 36 12 32 12 32 15 34 15 34 16 36 16 36 37 38 39 37 38 39 40 41 42 40 41 -120.2012 62.0755 4.6977 -175.6404 -144.3033 39.0879 -6.5539 173.0356 6.4194 -175.2006 -173.2935 5.0865 -7.589 169.837 172.1012 -10.4728 177.379 -5.0212 -2.3187 175.2812 -0.1691 177.721 -178.5349 -0.6448 -1.8238 178.4646 176.5582 -3.1534 2.5688 -179.3388 -174.9787 3.1137 179.8902 -1.5549 -2.6421 175.9128 -4.9121 176.5342 177.1375 -1.4162 -177.194 2.1404 0.7277 -179.9379 3.7002 -177.7909 -174.3599 4.149 -1.2945 179.9282 176.8002 -1.977 1.0549 -178.7404 -177.4673 2.7374 2.4687 179.2001 -175.2237 1.5076 -1.8367 -179.8876 177.8821 -0.1688 0.2227 179.5924 -178.3323 1.0374 0.3828 179.831 -178.967 0.4812 -1.1603 -179.8555 177.6368 -1.0584 0.0541 -179.8772 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= 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 328.2329999999998 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5.457854 4.683818 6.275487 5.955878 3.437668 2.171207 6.359143 4.960634 7.679300 7.143168 2.176554 1.089993 7.734185 8.322784 6.334419 7.314476 5.108152 2.864758 6.453559 4.309678 2.461337 6.134181 4.336120 8.410424 8.109949 0.000000 4.447273 7.075180 6.036323 9.133326 4.719113 5.966838 3.464789 6.258213 3.945600 5.416636 5.108479 7.179124 2.165886 7.653345 3.425788 6.275531 6.494630 7.425522 1.095539 2.184650 8.262689 7.653255 5.107994 8.388854 4.953706 8.908844 8.121051 2.472843 8.408536 4.316053 6.040325 8.476685 0.000000 6.192080 8.663728 7.631503 10.470582 5.443886 6.265389 3.963279 5.948072 3.462866 4.686503 6.371480 7.666024 3.435565 7.140580 2.168931 4.978870 7.748957 8.329024 2.187496 1.095354 7.321752 6.352751 6.951434 9.954549 7.143623 10.740264 8.392542 4.326995 8.105744 2.465982 4.363577 9.417517 2.526980 0.000000 8.428634 8.684801 9.154276 8.853496 5.972097 4.698081 6.274708 3.460978 5.420623 3.948087 7.141635 4.969700 7.666025 2.167392 6.269832 3.430935 7.298741 6.333752 8.263999 7.650659 1.095223 2.186674 9.319013 9.317110 10.650340 10.799754 4.337963 8.407203 2.460025 6.019316 4.320363 6.793378 9.356215 8.373143 0.000000 8.696421 9.668743 9.603624 10.278599 6.277296 5.424143 5.973339 3.950745 4.700750 3.460683 7.662160 6.263655 7.160096 3.431831 4.985610 2.168205 8.251733 7.643566 7.331854 6.360105 2.186799 1.095238 9.605849 10.528860 10.747762 11.928269 6.011119 8.114132 4.317980 4.355807 2.465568 8.363987 8.383142 6.821106 2.525153 0.000000 2.613143 4.728743 3.196726 6.677844 4.765557 6.164913 4.601437 7.194776 5.881713 7.070457 4.000926 6.769721 3.621259 8.552928 6.249219 8.341315 4.923346 6.278315 4.235331 5.570019 9.608658 9.513541 2.158213 5.712826 1.103800 5.736573 7.855851 2.715055 8.905739 7.311908 8.535960 7.076008 3.983708 6.258616 10.623476 10.469354 0.000000 3.340601 4.547390 2.639175 6.057274 5.630464 6.876261 5.818750 8.040792 7.122814 8.133065 4.588113 7.195999 5.121045 9.288779 7.661327 9.434417 5.103653 6.458568 5.878574 7.135344 10.427643 10.492275 2.147187 5.114695 1.099330 4.849824 8.240729 4.250303 9.487118 8.703441 9.734775 7.061766 5.719374 7.861277 11.373385 11.477594 1.801904 0.000000 2.668104 3.804471 3.156190 5.779040 5.152155 6.425171 5.423294 7.681661 6.835369 7.853240 4.000534 6.687965 4.676326 8.943619 7.444455 9.225829 4.467414 5.876189 5.557486 6.917729 10.147756 10.274917 2.151829 4.648017 1.104018 4.350047 7.754023 3.625407 9.100176 8.533133 9.583335 6.471036 5.390690 7.700832 11.094352 11.300385 1.778942 1.803300 0.000000 4.342290 2.748270 3.285123 3.078696 6.131923 6.790950 7.148543 8.227929 8.487910 8.963809 4.728315 6.290503 7.114133 9.085474 9.538564 10.349149 4.046385 5.014070 8.347215 9.491393 10.439442 11.017898 3.576745 2.140763 3.996573 1.105203 7.090151 6.278394 8.816651 10.547695 11.015857 4.980738 8.545282 10.457230 11.144242 12.094041 5.086962 3.959861 3.760050 0.000000 5.623412 3.327708 4.749761 2.644849 7.001899 7.359636 8.217052 8.795847 9.488540 9.745204 5.658564 6.536568 8.388448 9.432690 10.668181 11.100961 4.600734 5.158636 9.703206 10.777173 10.814805 11.588217 5.125550 2.147276 5.706312 1.099566 7.129352 7.614776 8.964878 11.633152 11.884557 4.744882 9.996644 11.794107 11.384246 12.665856 6.771398 5.749819 5.372178 1.795668 0.000000 4.548775 2.537197 4.377943 3.248323 6.192076 6.765873 7.280527 8.240163 8.634811 9.063466 4.794314 6.144450 7.271991 9.047932 9.729848 10.471181 3.941952 4.795021 8.547441 9.708307 10.440495 11.093934 4.302023 2.162169 4.683278 1.102137 6.895142 6.403385 8.708120 10.743348 11.188147 4.639405 8.753723 10.696346 11.113800 12.188443 5.664609 4.975957 4.100197 1.783215 1.808949 0.000000 0.3363364 0.1489714 0.1074794 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 281 281 283 283 283 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 17766 NPrTT= 92400 LenC2= 15118 LenP2D= 47402. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 4.25D-05 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 282 282 282 282 282 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1146.93653762359 -1146.84910260548 0.087435018112 -1147.17150432372 -0.322401718241 -1147.24808868794 -0.076584364215 -1147.38436161149 -0.136272923553 -1147.39008587701 -0.005724265523 -1147.39084883176 -0.000762954746 -1147.39115486604 -0.000306034281 -1147.39117291444 -0.000018048405 -1147.39117613511 -0.000003220664 -1147.39103394683 0.000142188283 -1147.39103448984 -0.000000543013 -1147.39103441753 0.000000072313 -1147.39103480381 -0.000000386290 -1147.39103483403 -0.000000030218 -1147.39103483521 -0.000000001180 -1147.39103483545 -0.000000000234 -1147.39103483543 0.000000000019 -1147.39103483551 -0.000000000084 -1147.39103484 19 1.143185625781e+03 -7.105613571584e+03 2.600210185265e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=927854693. IVT= 277930 IEndB= 277930 NGot= 939524096 MDV= 24246136 LenX= 24246136 LenY= 24160431 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= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.45996765e-01 8.79149036e-01 -6.31565799e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 8 8 8 8 6 6 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 -0.000287323 0.000524566 -0.014426868 -0.000375760 0.014050773 -0.003759895 -0.002500197 -0.031110566 0.059884284 0.007931560 -0.065583492 0.024573935 -0.000870217 0.004032328 -0.001831769 0.008507082 -0.008056151 0.001877017 -0.009122000 -0.003430673 0.000734963 -0.008058912 -0.005141420 -0.002903685 0.009179710 -0.005690951 0.001538872 0.002148469 0.009775988 0.001861967 0.004581433 -0.008305881 -0.004388152 0.007185434 -0.005683571 0.000208802 -0.013783366 0.005045633 -0.003757344 -0.007717311 -0.005788542 -0.001357432 0.007818526 -0.003470663 0.001825865 0.002117701 0.009185199 0.000467574 0.006481794 0.005333187 0.001064638 -0.004668854 -0.012987954 -0.002189758 -0.000163569 0.008502130 -0.001960657 0.004691200 0.009821589 0.001123763 0.005806038 -0.008722785 0.000478683 0.010180849 -0.002011532 0.001818748 -0.002626668 0.026914774 -0.047876946 -0.013791416 0.053421799 -0.020994529 -0.012903647 0.017248453 -0.001662364 -0.022219569 0.004298145 -0.002216749 -0.004294817 0.001550185 -0.000075130 0.005344694 -0.000288747 0.000839234 0.003360949 -0.001033512 0.000647396 -0.000201854 0.002783356 -0.000955493 0.002217362 -0.002203660 0.000341118 0.002889911 0.002685018 -0.000174290 -0.002499906 0.003994197 -0.001532653 0.003222542 0.003655525 0.000145663 0.001516953 -0.004212880 0.000208441 0.004504665 0.000198656 0.000744789 0.001449819 0.000352379 0.002585556 -0.000375127 -0.000361387 0.002947536 0.001801410 -0.003170198 0.001386459 0.000307556 -0.001389991 0.002028939 -0.000382071 -0.002550495 0.001574955 0.003596928 -0.002178827 0.001154519 0.065583492 0.012485146 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1147.40807725448 -1147.40809322711 -0.000015972631 -1147.40809315059 0.000000076519 -1147.40809328964 -0.000000139046 -1147.40809333968 -0.000000050044 -1147.40809334404 -0.000000004360 -1147.40809334426 -0.000000000220 -1147.40809334426 -0.000000000001 -1147.40809334427 -0.000000000009 -1147.40809334 9 1.141859142769e+03 -7.049621387001e+03 2.573029866394e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=927854693. IVT= 277930 IEndB= 277930 NGot= 939524096 MDV= 24246136 LenX= 24246136 LenY= 24160431 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= 42778 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 1.13235 0.85933 0.94403 0.90802 1.14686 1.12555 1.16328 0.32867 0.33961 0.36502 1.13234 0.85933 0.94583 0.89888 0.99545 1.22428 1.21755 0.18893 0.38589 0.44550 1.13254 0.85912 0.97881 0.85898 1.13954 1.15987 1.07541 0.39468 0.32284 0.27932 1.13254 0.85914 0.97960 0.85508 1.30056 1.04911 1.02567 0.40784 0.25452 0.34009 1.17431 0.81372 0.74484 0.51420 0.89564 0.91997 0.79150 -0.07981 -0.09838 0.23153 1.17432 0.81373 0.74782 0.49332 0.91204 0.91305 0.78203 -0.08905 -0.21621 0.21736 1.17433 0.81375 0.74723 0.49347 0.90729 0.90876 0.78607 -0.14066 -0.08982 0.19845 1.17433 0.81373 0.74864 0.48587 0.90436 0.92399 0.77892 -0.04334 -0.14219 0.20095 1.17434 0.81373 0.74886 0.48523 0.91404 0.91500 0.77496 -0.15805 -0.06591 0.21908 1.17433 0.81373 0.74956 0.48715 0.91839 0.91095 0.77800 -0.09958 -0.11425 0.20086 1.17435 0.81376 0.75784 0.39529 0.90547 0.77830 0.86599 -0.01182 0.06818 0.20390 1.17432 0.81395 0.74767 0.57919 0.92420 0.93933 0.76637 0.09122 0.12326 0.24301 1.17436 0.81392 0.75284 0.56986 0.96475 0.90440 0.75152 0.23648 -0.01836 0.23402 1.17435 0.81397 0.75060 0.55076 0.92810 0.92915 0.76462 0.06572 0.12771 0.24750 1.17434 0.81397 0.74963 0.55997 0.93960 0.91728 0.76698 0.18986 0.02170 0.24647 1.17435 0.81398 0.75049 0.55079 0.91528 0.94163 0.76517 0.06330 0.15195 0.23884 1.17437 0.81387 0.76759 0.31638 0.73928 0.96367 0.84915 -0.06056 -0.06410 0.19961 1.17433 0.81399 0.74936 0.56439 0.93530 0.92975 0.76991 0.08100 0.12253 0.23725 1.17440 0.81408 0.75282 0.54057 0.91313 0.93587 0.76098 0.01093 0.12862 0.24382 1.17440 0.81408 0.75318 0.54935 0.91975 0.93370 0.75489 0.04707 0.10268 0.23454 1.17440 0.81408 0.75295 0.54666 0.91777 0.93423 0.75674 0.02651 0.11676 0.23844 1.17440 0.81409 0.75321 0.54603 0.93551 0.91573 0.75712 0.15195 -0.00992 0.24193 1.17473 0.81400 0.81459 0.23651 0.75551 0.87403 0.77799 0.12287 0.05930 0.08757 1.17472 0.81399 0.81477 0.23540 0.87323 0.80710 0.72909 0.06634 0.07584 0.13362 1.17416 0.81432 0.72673 0.72061 0.92372 0.87180 0.95182 0.19951 0.15461 0.21990 1.17416 0.81432 0.72713 0.72070 0.86332 0.94039 0.94426 0.14729 0.21758 0.21062 0.51964 0.24807 0.51402 0.18500 0.52082 0.25285 0.52052 0.25112 0.52029 0.25123 0.50954 0.20742 0.51644 0.25455 0.51623 0.25192 0.51599 0.25170 0.51604 0.25174 0.50301 0.24557 0.50529 0.24561 0.50189 0.24253 0.50098 0.23705 0.50505 0.24663 0.50352 0.24700 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 O O O O C C 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 -0.312715 -0.293992 -0.201111 -0.204159 0.092469 0.251574 0.201125 0.154750 0.178716 0.180850 0.048732 -0.402516 -0.383783 -0.352487 -0.379806 -0.365768 0.300746 -0.377807 -0.275225 -0.283636 -0.278541 -0.280053 0.282916 0.275898 -0.757169 -0.759767 0.232283 0.300981 0.226335 0.228362 0.228482 0.283040 0.229010 0.231851 0.232315 0.232224 0.251427 0.249100 0.255580 0.261969 0.248321 0.249478 0.00000 -6.20081965e-02 9.21598573e-01 -7.65979282e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1576 2.3425 -1.9469 3.0500 -118.3879 -132.5420 -161.7080 -11.4609 9.6417 4.1350 19.1580 5.0039 -24.1620 -11.4609 9.6417 4.1350 -23.7705 48.2422 -3.1238 39.8875 36.0953 -10.2504 3.8406 2.6339 -13.5347 -19.4559 -7283.1811 -3570.0048 -426.7692 -214.3715 288.5875 -318.6457 46.5174 146.4850 22.8224 -1953.7938 -1637.9493 -775.8826 64.0471 76.2387 -49.3295 0 -1147.4080933 4.606E-9 5.9E-6 14.2435289,3.7203127,-17.9638416,-8.5209164,7.1683488,3.0742797 C01 [X(C22H16O4)] -0.0620082 0.9215986 -0.7659793 @ 0.000008420 -0.000014529 -0.000000738 -0.000013197 -0.000002213 -0.000000004 0.000000303 -0.000006352 0.000008692 -0.000002628 -0.000008273 0.000002667 0.000007438 -0.000009640 0.000002266 0.000000725 0.000004381 -0.000003251 -0.000001979 -0.000000212 -0.000001296 -0.000003460 -0.000001329 0.000004744 0.000004772 -0.000003603 0.000010781 -0.000001993 -0.000000411 -0.000005598 -0.000019189 0.000023106 -0.000000840 -0.000003605 -0.000000320 -0.000002383 0.000003823 0.000002247 0.000002214 -0.000000522 -0.000002282 -0.000003887 -0.000000187 -0.000003526 0.000002523 -0.000000845 -0.000004486 -0.000001985 0.000013302 -0.000000761 0.000000620 -0.000001493 -0.000000043 -0.000004262 0.000001125 -0.000000370 0.000006871 0.000004511 -0.000002840 0.000002216 -0.000003871 -0.000004603 -0.000004385 -0.000001601 -0.000002024 0.000001344 -0.000004230 0.000010670 -0.000003933 0.000004489 0.000021971 -0.000013076 -0.000010987 -0.000006173 0.000009388 -0.000007385 -0.000004930 -0.000008597 -0.000002732 0.000000078 -0.000003071 0.000002594 0.000000920 0.000001214 -0.000002824 -0.000001681 -0.000004361 0.000002193 -0.000002754 0.000005895 0.000001552 -0.000004057 -0.000002033 -0.000002696 0.000003165 -0.000003122 0.000003994 -0.000000172 0.000002770 0.000003440 -0.000002327 0.000006991 -0.000002979 -0.000004003 -0.000002478 -0.000001163 -0.000005308 -0.000001976 0.000006824 0.000003559 -0.000001038 0.000008909 0.000000804 0.000002869 0.000008235 0.000006733 -0.000002054 0.000001097 0.000006389 0.000000106 0.000000220 0.000006033 0.000000136 0.000001601 0.000009164 0.000000062 328.2329999999998 AuxInfo=1/0/N:26,25,22,21,20,19,16,15,14,13,12,18,24,23,10,9,8,7,6,17,5,11,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.1,24.1/rA:42OOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8s9;s1s5;s6;s7;s8;s9;s10;s2s11;s12s17;s13;s15s19;s14;s16s21;s1s3;s2s4;s23;s24;s12;s13;s14;s15;s16;s18;s19;s20;s21;s22;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000187401 EM64L-G09RevD.01 12-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C22H16O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 328.2329999999998 0 1 AuxInfo=1/0/N:26,25,22,21,20,19,16,15,14,13,12,18,24,23,10,9,8,7,6,17,5,11,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.1,24.1/rA:42OOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8s9;s1s5;s6;s7;s8;s9;s10;s2s11;s12s17;s13;s15s19;s14;s16s21;s1s3;s2s4;s23;s24;s12;s13;s14;s15;s16;s18;s19;s20;s21;s22;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23514.inp" -scrdir="/scratch/" chk=000187401-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 000187401 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 16 16 16 16 12 12 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 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000128 0.000030 0.025653 0.008410 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.568518e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2187.3242759944 292 688 292 90 90 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 42 42 42 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 0 328.2329999999998 AuxInfo=1/0/N:26,25,22,21,20,19,16,15,14,13,12,18,24,23,10,9,8,7,6,17,5,11,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.1,24.1/rA:42OOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8s9;s1s5;s6;s7;s8;s9;s10;s2s11;s12s17;s13;s15s19;s14;s16s21;s1s3;s2s4;s23;s24;s12;s13;s14;s15;s16;s18;s19;s20;s21;s22;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.668885 0.000000 2.354188 2.897170 0.000000 4.758296 2.359297 3.989012 0.000000 2.489192 3.740181 3.892393 5.229381 0.000000 3.774688 4.254119 4.814276 5.206867 1.444640 0.000000 2.998012 4.964810 4.574117 6.619009 1.480753 2.524133 0.000000 5.014891 5.727080 6.031938 6.541748 2.532821 1.474607 2.917589 0.000000 4.427831 6.239851 5.802291 7.677719 2.525099 2.902593 1.441700 2.512988 0.000000 5.270924 6.563986 6.428045 7.640512 2.923114 2.519755 2.532592 1.434048 1.473376 0.000000 1.426187 2.395264 2.833416 4.172923 1.434784 2.450499 2.575341 3.812270 3.861561 4.350808 0.000000 4.213855 3.742698 4.925384 4.205717 2.476571 1.424114 3.824126 2.513528 4.326584 3.817852 2.789284 0.000000 2.787451 5.254032 4.562424 7.194771 2.554511 3.845257 1.431664 4.342938 2.460765 3.819984 3.063615 5.019551 0.000000 6.281629 6.582567 7.106750 6.997995 3.844221 2.532153 4.346170 1.428934 3.810427 2.460652 4.978585 2.936315 5.769784 0.000000 5.322863 7.433369 6.722714 8.992080 3.824118 4.328719 2.469791 3.816550 1.427290 2.518637 5.040614 5.752272 2.799106 4.975852 0.000000 6.674665 7.960792 7.743267 8.904462 4.349682 3.815775 3.844449 2.462205 2.534062 1.428201 5.773856 4.974566 4.994383 2.801911 2.949722 0.000000 2.416471 1.420148 3.075257 2.890239 2.490522 2.837621 3.865311 4.309746 5.014189 5.197339 1.410219 2.410851 4.463695 5.178228 6.297268 6.577303 0.000000 3.722889 2.497104 4.220515 2.927014 2.889801 2.476303 4.368358 3.812193 5.214526 4.994266 2.448448 1.397098 5.292318 4.331184 6.608806 6.250847 1.410314 0.000000 4.080145 6.628191 5.701756 8.576838 3.843593 4.998205 2.478956 5.191604 2.850383 4.322037 4.462975 6.274984 1.402095 6.576974 2.429611 5.205342 5.865111 6.658868 0.000000 5.202617 7.613407 6.692382 9.396791 4.348620 5.199759 2.867968 4.983761 2.474628 3.814580 5.296986 6.590696 2.439796 6.245994 1.400576 4.349912 6.665477 7.234099 1.416314 0.000000 7.480399 7.961995 8.302380 8.353433 5.004410 3.822601 5.207522 2.472782 4.325544 2.852886 6.246589 4.336449 6.588075 1.400840 5.198968 2.436043 6.550872 5.730126 7.169922 6.572367 0.000000 7.650886 8.575694 8.583719 9.225410 5.210144 4.329197 5.004482 2.855560 3.823198 2.471904 6.584187 5.193453 6.260042 2.437193 4.348304 1.400777 7.158380 6.566710 6.575646 5.747710 1.418644 0.000000 1.426700 2.866177 1.241275 4.597803 3.582276 4.760918 4.064008 5.993657 5.420248 6.253162 2.468176 5.055034 3.760995 7.204993 6.237414 7.615123 3.056362 4.392190 4.886629 6.031356 8.397313 8.577557 0.000000 3.943383 1.425658 3.391498 1.242555 4.922945 5.213573 6.216431 6.648990 7.425979 7.611731 3.653923 4.429998 6.574243 7.319778 8.663292 8.961159 2.492553 3.071747 7.943452 8.901069 8.703270 9.448028 3.758593 0.000000 2.387614 3.946810 2.471442 5.778354 4.771954 6.075291 4.943762 7.252342 6.302066 7.339526 3.738327 6.456799 4.215098 8.536141 6.874236 8.673140 4.382443 5.771890 5.062603 6.364926 9.686272 9.747007 1.510473 4.780091 0.000000 4.554525 2.384699 3.869816 2.468222 6.068829 6.559687 7.223922 8.018410 8.534560 8.884751 4.684235 5.878109 7.328520 8.771255 9.674892 10.268095 3.742795 4.518372 8.632441 9.732567 10.155553 10.842198 4.104323 1.509790 4.694494 0.000000 5.303978 4.620871 5.890896 4.667825 3.467957 2.184032 4.703148 2.731973 4.963634 4.158770 3.880034 1.091082 5.980296 2.579924 6.370936 5.085683 3.387744 2.130987 7.171943 7.345716 3.912882 5.003926 6.108884 5.108975 7.529355 6.592422 0.000000 2.024116 4.607475 3.982659 6.706590 2.772053 4.192178 2.177556 4.984549 3.446316 4.699625 2.736448 5.146080 1.087758 6.398682 3.886209 5.961845 4.076159 5.127272 2.150934 3.419511 7.355278 7.167934 2.990294 5.941822 3.269309 6.531158 6.184993 0.000000 6.490542 6.337826 7.172900 6.459899 4.202663 2.766529 4.999217 2.193137 4.700537 3.457498 5.101512 2.599063 6.413046 1.092361 5.953226 3.893879 4.997312 3.915852 7.358036 7.165662 2.141769 3.415005 7.363444 6.914484 8.758765 8.400578 1.878085 6.906147 0.000000 6.379989 8.395984 7.694069 9.839333 4.707336 4.970397 3.463053 4.160723 2.186370 2.737336 6.004187 6.375586 3.891255 5.089511 1.092551 2.594836 7.197240 7.367459 3.410285 2.143936 5.011344 3.926334 7.278132 9.591871 7.943737 10.662302 6.854761 4.977985 6.142991 0.000000 7.149893 8.704535 8.258701 9.778818 4.999152 4.703899 4.199773 3.457149 2.767248 2.190200 6.417811 5.951587 5.120441 3.894243 2.614868 1.092602 7.361179 7.172347 5.032539 3.943812 3.416241 2.144641 8.060009 9.762013 8.990160 11.009070 6.139344 6.166024 4.985956 1.899036 0.000000 4.592152 2.765227 4.817655 2.419540 3.979736 3.463761 5.457854 4.683818 6.275488 5.955877 3.437668 2.171207 6.359144 4.960634 7.679301 7.143169 2.176555 1.089994 7.734185 8.322784 6.334419 7.314476 5.108152 2.864758 6.453559 4.309678 2.461337 6.134181 4.336120 8.410425 8.109949 0.000000 4.447272 7.075181 6.036323 9.133326 4.719113 5.966838 3.464790 6.258213 3.945600 5.416636 5.108479 7.179124 2.165885 7.653345 3.425787 6.275532 6.494630 7.425522 1.095539 2.184650 8.262689 7.653255 5.107995 8.388854 4.953705 8.908844 8.121051 2.472843 8.408536 4.316053 6.040325 8.476686 0.000000 6.192079 8.663729 7.631503 10.470582 5.443886 6.265389 3.963279 5.948072 3.462866 4.686503 6.371480 7.666024 3.435565 7.140579 2.168930 4.978870 7.748957 8.329024 2.187496 1.095354 7.321752 6.352751 6.951434 9.954549 7.143623 10.740263 8.392542 4.326995 8.105744 2.465982 4.363576 9.417517 2.526980 0.000000 8.428634 8.684801 9.154276 8.853496 5.972097 4.698081 6.274707 3.460978 5.420623 3.948087 7.141635 4.969700 7.666026 2.167392 6.269833 3.430935 7.298741 6.333752 8.263999 7.650659 1.095223 2.186674 9.319013 9.317111 10.650340 10.799754 4.337962 8.407203 2.460025 6.019316 4.320363 6.793378 9.356215 8.373143 0.000000 8.696421 9.668744 9.603625 10.278600 6.277296 5.424143 5.973339 3.950746 4.700750 3.460683 7.662160 6.263655 7.160097 3.431831 4.985611 2.168205 8.251734 7.643566 7.331854 6.360105 2.186799 1.095238 9.605849 10.528861 10.747762 11.928269 6.011119 8.114133 4.317981 4.355807 2.465568 8.363987 8.383142 6.821106 2.525153 0.000000 2.613143 4.728744 3.196726 6.677843 4.765557 6.164914 4.601437 7.194776 5.881713 7.070457 4.000926 6.769720 3.621259 8.552928 6.249219 8.341315 4.923346 6.278315 4.235332 5.570019 9.608658 9.513541 2.158213 5.712826 1.103800 5.736573 7.855851 2.715055 8.905740 7.311909 8.535960 7.076009 3.983708 6.258616 10.623476 10.469354 0.000000 3.340601 4.547390 2.639174 6.057273 5.630464 6.876261 5.818750 8.040791 7.122814 8.133064 4.588113 7.195998 5.121045 9.288778 7.661327 9.434417 5.103653 6.458567 5.878574 7.135344 10.427643 10.492275 2.147186 5.114695 1.099330 4.849823 8.240729 4.250303 9.487118 8.703441 9.734774 7.061766 5.719374 7.861278 11.373385 11.477594 1.801904 0.000000 2.668104 3.804471 3.156190 5.779039 5.152155 6.425171 5.423295 7.681661 6.835369 7.853240 4.000535 6.687965 4.676326 8.943618 7.444455 9.225829 4.467413 5.876188 5.557486 6.917730 10.147756 10.274917 2.151828 4.648017 1.104018 4.350047 7.754023 3.625407 9.100176 8.533133 9.583335 6.471036 5.390690 7.700832 11.094352 11.300386 1.778942 1.803300 0.000000 4.342290 2.748270 3.285123 3.078696 6.131922 6.790950 7.148543 8.227929 8.487910 8.963809 4.728315 6.290503 7.114133 9.085473 9.538564 10.349149 4.046385 5.014070 8.347215 9.491393 10.439442 11.017897 3.576744 2.140763 3.996573 1.105203 7.090151 6.278393 8.816651 10.547695 11.015857 4.980739 8.545282 10.457229 11.144242 12.094041 5.086961 3.959860 3.760049 0.000000 5.623413 3.327707 4.749761 2.644849 7.001900 7.359636 8.217052 8.795847 9.488540 9.745204 5.658565 6.536568 8.388448 9.432690 10.668181 11.100961 4.600734 5.158636 9.703206 10.777173 10.814805 11.588217 5.125550 2.147276 5.706311 1.099566 7.129352 7.614776 8.964879 11.633152 11.884557 4.744883 9.996644 11.794107 11.384246 12.665856 6.771398 5.749819 5.372178 1.795669 0.000000 4.548776 2.537197 4.377944 3.248323 6.192077 6.765874 7.280527 8.240163 8.634811 9.063466 4.794315 6.144450 7.271991 9.047932 9.729848 10.471182 3.941953 4.795022 8.547441 9.708307 10.440495 11.093934 4.302022 2.162169 4.683277 1.102137 6.895143 6.403385 8.708120 10.743349 11.188148 4.639406 8.753723 10.696346 11.113800 12.188443 5.664609 4.975956 4.100196 1.783216 1.808949 0.000000 C22H16O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 328.2329999999998 AuxInfo=1/0/N:26,25,22,21,20,19,16,15,14,13,12,18,24,23,10,9,8,7,6,17,5,11,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.1,24.1/rA:42OOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8s9;s1s5;s6;s7;s8;s9;s10;s2s11;s12s17;s13;s15s19;s14;s16s21;s1s3;s2s4;s23;s24;s12;s13;s14;s15;s16;s18;s19;s20;s21;s22;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3363364 0.1489714 0.1074794 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= 17766 NPrTT= 92400 LenC2= 15118 LenP2D= 47402. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 4.25D-05 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 282 282 282 282 282 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1146.95441412178 -1146.74705849671 0.207355625076 -1147.18849598457 -0.441437487860 -1147.20695106885 -0.018455084280 -1147.39219904901 -0.185247980164 -1147.40630913521 -0.014110086192 -1147.40748432302 -0.001175187816 -1147.40788355789 -0.000399234865 -1147.40792242440 -0.000038866510 -1147.40792914804 -0.000006723647 -1147.40792968062 -0.000000532573 -1147.40808982142 -0.000160140803 -1147.40809062361 -0.000000802189 -1147.40809045216 0.000000171450 -1147.40809065599 -0.000000203834 -1147.40809066377 -0.000000007775 -1147.40809066429 -0.000000000526 -1147.40809066447 -0.000000000173 -1147.40809066448 -0.000000000014 -1147.40809066447 0.000000000013 -1147.40809066 20 1.141859080687e+03 -7.049621197240e+03 2.573029749894e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=927855173. IVT= 278410 IEndB= 278410 NGot= 939524096 MDV= 24245656 LenX= 24245656 LenY= 24159951 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= 42778 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 939523380 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=927589333. 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= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.82D-14 1.00D-09 XBig12= 9.43D+02 1.57D+01. AX will form 126 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 126 vectors produced by pass 1 Test12= 1.82D-14 1.00D-09 XBig12= 1.96D+02 2.33D+00. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 126 vectors produced by pass 2 Test12= 1.82D-14 1.00D-09 XBig12= 1.14D+00 7.72D-02. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 126 vectors produced by pass 3 Test12= 1.82D-14 1.00D-09 XBig12= 4.05D-04 9.99D-04. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 100 vectors produced by pass 4 Test12= 1.82D-14 1.00D-09 XBig12= 8.98D-08 2.14D-05. CalDSu: requested number of processors reduced to: 3 ShMem 1 Linda. 20 vectors produced by pass 5 Test12= 1.82D-14 1.00D-09 XBig12= 1.84D-11 6.78D-07. 3 vectors produced by pass 6 Test12= 1.82D-14 1.00D-09 XBig12= 9.07D-15 8.62D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 627 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 274.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 382.475 -4.931 320.769 13.621 -9.304 118.966 695.206 4.360 687.431 41.381 -39.347 218.485 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5539.200S 2017-10-12T11:02:45.000+02:00 -18.82303 -18.82153 -18.77540 -18.77477 -10.04628 -10.04601 -9.98083 -9.98047 -9.93797 -9.93009 -9.92754 -9.92525 -9.92441 -9.92381 -9.91986 -9.91723 -9.91569 -9.91445 -9.91124 -9.91094 -9.91020 -9.91004 -9.90953 -9.90820 -9.90809 -9.90249 -1.02945 -1.01669 -0.95753 -0.95008 -0.81491 -0.78515 -0.77589 -0.73188 -0.72071 -0.71057 -0.69789 -0.69413 -0.66744 -0.65959 -0.65661 -0.60286 -0.59269 -0.57311 -0.56559 -0.54771 -0.53274 -0.51984 -0.49357 -0.48042 -0.46426 -0.45268 -0.44879 -0.44336 -0.43762 -0.42806 -0.42756 -0.41675 -0.41534 -0.41079 -0.40173 -0.39644 -0.38716 -0.38002 -0.37925 -0.37805 -0.37379 -0.37100 -0.36323 -0.35818 -0.35346 -0.35028 -0.33910 -0.32939 -0.32701 -0.32479 -0.31848 -0.31587 -0.30104 -0.29563 -0.29127 -0.27287 -0.26384 -0.25484 -0.25082 -0.24194 -0.23925 -0.21543 -0.20416 -0.19901 -0.07690 -0.07515 -0.06637 -0.05830 -0.05187 -0.01616 -0.01037 0.00501 0.03172 0.07371 0.07900 0.08545 0.08825 0.08911 0.09322 0.10791 0.11114 0.11410 0.12409 0.12586 0.13125 0.13667 0.13715 0.14691 0.14928 0.15197 0.15975 0.16455 0.16811 0.17462 0.17652 0.18158 0.19413 0.19753 0.20556 0.20602 0.21190 0.21405 0.22184 0.22469 0.23162 0.24057 0.24267 0.24727 0.25421 0.25661 0.25994 0.26174 0.26993 0.27283 0.27715 0.27976 0.28209 0.28918 0.29413 0.29895 0.30617 0.31442 0.31782 0.32201 0.33119 0.33279 0.34315 0.34475 0.35187 0.35671 0.35809 0.36133 0.36433 0.36745 0.37009 0.37284 0.37672 0.37987 0.38125 0.38537 0.39194 0.39467 0.40281 0.40469 0.41186 0.41580 0.42469 0.42542 0.43465 0.44147 0.45428 0.45552 0.46506 0.46939 0.48397 0.48797 0.49032 0.50396 0.50809 0.51959 0.52490 0.53336 0.53608 0.55769 0.56229 0.56996 0.57190 0.58794 0.59974 0.60614 0.60886 0.61357 0.62140 0.62601 0.63673 0.64972 0.65376 0.66991 0.67103 0.67866 0.68805 0.70135 0.72242 0.72817 0.75078 0.76424 0.79236 0.81057 0.82605 0.82958 0.85233 0.86064 0.86963 0.88136 0.88519 0.89629 0.92330 0.94321 0.94552 0.96275 0.96663 0.96900 0.97721 0.98325 0.98428 0.99451 1.00370 1.00545 1.02458 1.04457 1.05299 1.06820 1.07508 1.08499 1.10231 1.12317 1.13188 1.14713 1.15691 1.16402 1.18487 1.20599 1.21619 1.22809 1.24398 1.26536 1.27029 1.27496 1.28570 1.30065 1.36209 1.37515 1.41075 1.43966 1.49135 1.52809 1.61642 1.66954 1.75180 1.75669 22.23847 22.36134 22.36485 22.45136 22.46068 22.53414 22.56432 22.57212 22.59832 22.60289 22.61101 22.63066 22.63732 22.66889 22.68471 22.71356 22.74512 22.74683 22.77095 22.78577 22.79691 22.81495 41.50207 41.51141 41.53543 41.54262 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 O O O O C C 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 -0.312698 -0.293917 -0.201105 -0.204116 0.092695 0.251321 0.201247 0.154871 0.178690 0.180788 0.048662 -0.402502 -0.383896 -0.352520 -0.379794 -0.365799 0.300561 -0.377705 -0.275215 -0.283618 -0.278539 -0.280032 0.282906 0.275812 -0.757125 -0.759793 0.232305 0.301025 0.226345 0.228362 0.228504 0.283034 0.229006 0.231854 0.232313 0.232223 0.251414 0.249082 0.255569 0.261979 0.248329 0.249478 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O O C C C C C C C C C C C C C C C C C C C C C C -0.312698 -0.293917 -0.201105 -0.204116 0.092695 0.251321 0.201247 0.154871 0.178690 0.180788 0.048662 -0.170197 -0.082872 -0.126175 -0.151433 -0.137296 0.300561 -0.094671 -0.046208 -0.051764 -0.046227 -0.047810 0.282906 0.275812 -0.001059 -0.000007 0.00000 1.63587840e-02 9.28340818e-01 -7.60157261e-01 3.82475446e+02 -4.93121616e+00 3.20768638e+02 1.36212378e+01 -9.30375274e+00 1.18965598e+02 -1.6627 -0.0007 -0.0006 0.0005 1.2520 8.6565 21.1248 28.1454 41.5740 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.0861 28.1199 41.5680 47.8247 56.8683 68.6256 75.6306 83.7670 104.0677 111.1259 128.0042 131.0130 189.4475 222.1629 232.8069 257.2873 268.0613 280.5726 310.2380 328.0364 342.9334 389.7810 400.5743 416.8301 432.1271 453.9506 462.4539 492.7339 523.9130 540.9230 546.2810 553.1611 561.0288 577.6986 595.7845 606.0238 619.1180 647.3900 652.4100 696.6097 721.8534 732.3057 734.8239 753.0425 769.5577 779.3180 786.0009 796.8212 813.6737 831.1548 875.6526 894.3844 918.7887 927.1463 947.1102 957.4375 966.1320 985.0134 989.7590 991.8749 993.1396 996.7959 1037.6534 1041.3015 1045.5021 1049.3142 1072.3039 1074.2368 1112.3084 1143.7478 1156.1033 1170.7246 1179.0784 1187.9602 1192.4071 1237.7602 1249.2323 1267.9554 1278.9911 1307.1574 1321.8365 1366.1612 1370.3322 1381.8674 1382.4441 1391.0280 1407.6958 1433.2621 1443.9604 1450.4416 1451.1072 1453.6126 1454.1660 1455.7731 1485.7629 1498.7676 1550.9920 1574.2869 1586.3052 1606.9785 1613.7415 1620.0210 1679.0825 1687.7449 3006.3819 3006.9118 3094.7169 3098.5304 3129.6029 3132.0895 3142.8495 3143.3315 3146.7305 3150.7371 3162.4509 3169.2511 3176.5607 3182.1702 3209.5619 3218.4252 7.2970 5.3436 3.6878 2.4164 2.7097 4.7451 4.9420 1.6023 3.8817 1.0589 5.0372 5.6737 6.6127 7.8054 4.9096 4.4456 4.3460 5.0666 6.7586 5.8504 4.4625 4.3129 6.0599 4.7841 3.5500 3.9909 4.4496 3.9621 4.9605 4.5088 3.2429 3.6520 3.1831 4.6743 4.7622 5.6426 6.5328 5.9695 4.9041 5.0747 6.2349 3.1782 2.5773 3.9870 1.5571 2.5078 4.1410 2.3849 3.1917 1.5273 1.4209 7.7602 7.2529 3.4260 1.4846 1.4136 1.3859 2.1618 1.3569 2.0142 4.5150 1.5028 1.6496 1.6373 4.5200 2.6852 2.3626 3.1093 2.4159 2.1665 1.7844 3.1837 1.1603 1.6438 1.1637 1.9862 2.1953 1.8720 2.5450 1.9070 2.3668 7.0868 3.4675 1.2510 1.2527 7.0458 5.0114 2.5451 2.6825 2.4011 1.1220 1.0646 1.0599 1.0520 2.8257 2.7317 4.2368 7.7751 7.4902 6.7347 5.5449 6.7355 10.3906 10.3487 1.0376 1.0368 1.0974 1.0957 1.0860 1.0856 1.1010 1.1018 1.0909 1.0921 1.0955 1.0971 1.0925 1.0894 1.0960 1.0922 0.0019 0.0025 0.0038 0.0033 0.0052 0.0132 0.0167 0.0066 0.0248 0.0077 0.0486 0.0574 0.1398 0.2270 0.1568 0.1734 0.1840 0.2350 0.3833 0.3709 0.3092 0.3861 0.5729 0.4897 0.3906 0.4846 0.5607 0.5668 0.8022 0.7773 0.5702 0.6584 0.5903 0.9191 0.9959 1.2210 1.4753 1.4741 1.2298 1.4509 1.9141 1.0042 0.8200 1.3321 0.5433 0.8974 1.5073 0.8922 1.2450 0.6216 0.6419 3.6574 3.6074 1.7352 0.7846 0.7635 0.7622 1.2358 0.7832 1.1675 2.6238 0.8797 1.0465 1.0460 2.9109 1.7420 1.6006 2.1140 1.7611 1.6698 1.4052 2.5710 0.9504 1.3668 0.9748 1.7928 2.0185 1.7732 2.4529 1.9198 2.4365 7.7930 3.8364 1.4074 1.4105 8.0325 5.8510 3.0804 3.2954 2.9762 1.3920 1.3254 1.3205 1.3136 3.6752 3.6153 6.0049 11.3534 11.1049 10.2469 8.5077 10.4151 17.2598 17.3680 5.5252 5.5231 6.1924 6.1981 6.2669 6.2744 6.4075 6.4139 6.3645 6.3878 6.4551 6.4924 6.4952 6.4996 6.6520 6.6655 0.6961 0.1220 0.7605 1.3987 4.4070 1.4758 1.5802 0.9170 1.3956 0.2660 5.8283 0.2982 2.7731 3.7287 1.4020 1.1159 0.9570 0.6084 2.4431 0.7698 1.8388 0.5517 1.3684 2.9339 4.8511 2.8383 4.3910 0.7358 7.7081 7.2834 5.5573 9.0664 0.1526 6.2575 0.6569 2.8418 5.6778 2.0089 7.4915 4.1467 7.5923 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