Gaussian 09 GINC-KIMIK2070 CBGUSER 000237518 EM64L-G09RevD.01 9-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 308.2002999999998 0 1 AuxInfo=1/0/N:24,23,21,18,22,17,14,16,12,13,10,19,15,8,6,9,11,7,20,1,4,5,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1/rA:40OOOOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s7;s1s8;s6;s9s11;s8;s2s12;s10;s14s15;s10;s3s16;s4s5s9;s18;s19s21;s2;s3;s12;s13;s14;s16;s17;s18;s21;s22;s1;s23;s23;s23;s4;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20320.inp" -scrdir="/scratch/" chk=000237518.chk nprocshared=4 mem=3GB #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 000237518 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 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 (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 1 1 2 2 3 3 4 4 5 6 6 6 7 7 8 8 9 9 10 10 11 12 12 13 14 14 15 16 16 17 18 18 19 21 21 22 23 23 23 24 24 24 11 33 15 23 19 24 20 37 20 7 8 12 9 10 11 14 13 20 16 18 13 15 25 26 17 27 17 19 28 29 21 30 22 22 31 32 34 35 36 38 39 40 1.3718 0.9919 1.3735 1.4486 1.378 1.4477 1.3759 0.9959 1.2062 1.4487 1.4251 1.415 1.3771 1.4825 1.4363 1.4242 1.4222 1.4952 1.3944 1.4086 1.3774 1.3896 1.0912 1.0852 1.3746 1.0944 1.4237 1.4096 1.0906 1.0852 1.3938 1.0879 1.3996 1.4003 1.0905 1.0835 1.0987 1.0935 1.0936 1.0979 1.0937 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 15 19 20 7 7 8 6 6 9 6 6 11 7 7 13 7 7 16 1 1 8 6 6 15 9 9 11 8 8 17 2 2 12 10 10 19 14 14 15 10 10 21 3 3 16 4 4 5 18 18 22 19 19 21 2 2 2 34 34 35 3 3 3 38 38 39 1 2 3 4 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 23 23 23 24 24 24 24 24 24 33 23 24 37 8 12 12 9 10 10 11 14 14 13 20 20 16 18 18 8 13 13 15 25 25 11 26 26 17 27 27 12 17 17 19 28 28 15 29 29 21 30 30 16 22 22 5 9 9 22 31 31 21 32 32 34 35 36 35 36 36 38 39 40 39 40 40 112.1168 118.344 117.8573 112.5666 119.1732 122.2015 118.6231 119.45 119.6263 120.9232 118.1474 120.1622 121.6897 122.5392 121.2503 116.1977 119.7765 119.7867 120.433 114.4806 122.7814 122.7379 119.6332 120.6535 119.7115 117.9407 119.8437 122.2154 120.9606 118.0732 120.9662 113.2878 124.5144 122.1977 118.4986 121.5909 119.9091 118.4198 120.7843 120.7958 119.8289 119.7346 120.4351 112.4637 125.5364 121.9994 120.1395 109.8978 129.9414 121.0538 119.7087 119.2375 118.1845 121.7847 120.0303 101.5739 110.3919 110.3947 110.9242 110.8993 112.1774 101.7614 110.3501 110.349 111.0108 110.9646 111.9634 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 33 33 23 23 15 15 15 24 24 19 19 19 37 37 8 8 12 12 7 7 12 12 7 7 8 8 6 6 10 10 6 6 9 9 6 6 14 14 6 6 11 11 7 7 20 20 7 7 13 13 7 7 18 18 7 7 16 16 1 1 8 8 6 6 25 25 8 8 27 27 2 2 12 12 10 10 28 28 10 10 30 30 3 3 16 16 18 18 31 31 1 1 2 2 2 2 2 3 3 3 3 3 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 11 11 15 15 23 23 23 19 19 24 24 24 20 20 7 7 7 7 8 8 8 8 12 12 12 12 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 13 13 13 13 20 20 20 20 16 16 16 16 18 18 18 18 13 13 13 13 15 15 15 15 17 17 17 17 17 17 17 17 19 19 19 19 21 21 21 21 22 22 22 22 22 22 22 22 8 13 12 17 34 35 36 16 22 38 39 40 5 9 9 10 9 10 11 14 11 14 15 25 15 25 13 20 13 20 16 18 16 18 1 13 1 13 17 27 17 27 11 26 11 26 4 5 4 5 19 28 19 28 21 30 21 30 9 26 9 26 2 17 2 17 15 29 15 29 14 29 14 29 3 22 3 22 22 31 22 31 21 32 21 32 19 32 19 32 -179.8981 0.2386 179.4408 -0.6173 -179.7229 62.5637 -62.0369 179.7556 -0.4937 -179.8197 62.2862 -61.9792 -3.1034 178.4142 1.1834 -178.5617 -178.2728 1.982 -0.4361 179.8588 179.0397 -0.6654 -179.9861 0.499 0.5548 -178.9601 -1.1543 -179.8006 178.5875 -0.0588 -113.46 67.2437 66.7987 -112.4977 179.7533 -0.3834 -0.5463 179.317 0.3019 -179.7599 -179.3926 0.5457 0.3422 -179.5079 179.0524 -0.7977 -85.7175 95.9944 95.5544 -82.7337 -179.7349 -0.1764 -0.4432 179.1153 179.5914 0.0114 0.2997 -179.2802 -179.6984 0.1479 0.4496 -179.7041 179.8589 -0.0845 -0.6216 179.435 0.1734 -179.9589 -179.7631 0.1047 179.7758 -0.0919 -0.2873 179.845 179.9593 0.1985 0.3931 -179.3676 0.1035 -179.8043 179.6805 -0.2273 -179.5376 0.2184 0.1907 179.9467 -0.3419 179.8976 179.5663 -0.1941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 209 240 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 40 40 40 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= 15576 NPrTT= 80752 LenC2= 13303 LenP2D= 41993. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 1.99D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 209 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00148 0.00553 0.01046 0.01053 0.01533 0.01609 0.01697 0.01763 0.01788 0.01877 0.01913 0.01939 0.01956 0.01991 0.02004 0.02014 0.02022 0.02035 0.02043 0.02052 0.02058 0.02069 0.02081 0.02086 0.02099 0.02110 0.02118 0.02132 0.02148 0.02210 0.02458 0.02550 0.05564 0.09894 0.09965 0.10593 0.10609 0.14653 0.15449 0.15813 0.15954 0.15969 0.15997 0.15999 0.16000 0.16001 0.16005 0.16016 0.16020 0.16053 0.16080 0.16121 0.17031 0.19652 0.21259 0.22162 0.22599 0.23202 0.23544 0.23655 0.24240 0.24607 0.24868 0.24920 0.24981 0.25082 0.25311 0.25654 0.26022 0.26376 0.32183 0.33068 0.33822 0.33903 0.34067 0.34312 0.34392 0.34396 0.34404 0.34596 0.34731 0.34748 0.34911 0.35148 0.35327 0.35470 0.35864 0.36715 0.37484 0.38480 0.39028 0.39496 0.40157 0.40503 0.41192 0.41899 0.42321 0.42605 0.43541 0.44356 0.45204 0.46042 0.46204 0.46472 0.47512 0.48365 0.48732 0.49498 0.49776 0.49948 0.51139 0.53148 0.58128 0.92780 RFO step: Lambda=-4.64899971D-07. 1 2 3 0.00187870 0.00000297 0.00000000 0.00000228 0.00000034 0.00000034 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 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 2.65636 1.86905 2.65220 2.76836 2.65731 2.76573 2.67799 1.87972 2.36687 2.74339 2.73980 2.69994 2.67042 2.83861 2.71230 2.69445 2.71565 2.81876 2.66536 2.68524 2.62613 2.64873 2.06513 2.06750 2.63993 2.06616 2.70553 2.67511 2.06831 2.06715 2.66196 2.06905 2.67606 2.67335 2.07095 2.06755 2.07835 2.09290 2.09279 2.07882 2.09336 2.09372 1.92990 2.05958 2.04932 1.87776 2.10171 2.11895 2.06250 2.06575 2.07207 2.14484 2.06990 2.08952 2.12372 2.11490 2.11499 2.05271 2.09359 2.10462 2.08429 2.02687 2.14377 2.11255 2.11159 2.10042 2.07118 2.10142 2.06275 2.11899 2.11360 2.06607 2.10351 2.01790 2.15966 2.10562 2.09991 2.11420 2.06902 2.08348 2.08942 2.11028 2.09268 2.08906 2.10125 2.00757 2.17211 2.10350 2.09559 1.94943 2.23798 2.11270 2.08928 2.08120 2.07308 2.11842 2.09168 1.83165 1.94606 1.94563 1.91222 1.91255 1.91395 1.83496 1.94382 1.94518 1.91413 1.91358 1.91078 3.13377 -0.00751 3.12886 -0.01244 -3.13341 1.08103 -1.06449 -3.12721 0.01739 3.13506 1.06323 -1.07624 -0.00073 -3.12303 0.00605 3.11411 -3.12801 -0.01995 -0.01409 3.13787 3.12021 -0.01102 -3.13936 0.00452 0.00960 -3.12970 0.00880 -3.09504 -3.09777 0.08157 -1.73810 1.36375 1.36835 -1.81298 -3.13388 0.00741 -0.00286 3.13842 0.00431 -3.13960 -3.12659 0.01269 -0.01570 3.13279 3.08944 -0.04525 -2.95893 0.20391 0.21911 -2.90123 3.12381 -0.02916 0.02150 -3.13147 -3.12444 0.03866 -0.02238 3.14071 -3.13468 -0.00021 0.00724 -3.14147 3.14049 -0.00138 -0.00335 3.13796 0.00407 3.14121 -3.13516 0.00197 3.13566 -0.00142 -0.00563 3.14048 3.13551 -0.00896 0.00500 -3.13946 0.01078 -3.12873 3.13072 -0.00879 3.13561 -0.00629 -0.00283 3.13846 0.00186 -3.13943 3.14139 0.00010 -0.00009 0.00002 -0.00008 -0.00004 -0.00004 -0.00001 -0.00004 0.00001 -0.00023 0.00006 -0.00008 0.00001 -0.00002 0.00004 -0.00003 0.00001 -0.00007 0.00006 -0.00003 -0.00005 -0.00012 -0.00008 -0.00004 0.00000 -0.00013 0.00000 -0.00004 -0.00003 -0.00003 -0.00001 -0.00006 -0.00003 -0.00004 -0.00005 -0.00003 -0.00003 0.00001 -0.00004 -0.00003 0.00000 -0.00004 -0.00003 0.00003 -0.00003 0.00007 0.00006 -0.00006 0.00010 -0.00004 0.00003 0.00012 -0.00014 0.00001 0.00002 -0.00002 -0.00001 0.00004 -0.00003 -0.00006 0.00006 0.00000 -0.00003 -0.00003 0.00006 0.00000 -0.00003 0.00002 -0.00002 -0.00002 0.00005 0.00001 0.00000 -0.00002 -0.00002 -0.00001 0.00002 0.00000 -0.00004 0.00004 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00005 0.00007 -0.00001 -0.00006 0.00006 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00002 -0.00002 -0.00001 -0.00003 -0.00002 0.00002 0.00002 0.00002 0.00000 -0.00001 -0.00003 0.00000 0.00001 0.00003 0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00004 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00004 0.00002 -0.00004 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00017 0.00002 -0.00015 -0.00006 -0.00015 -0.00008 -0.00014 -0.00011 -0.00015 0.00010 -0.00011 0.00001 0.00008 0.00018 -0.00003 -0.00001 -0.00001 0.00009 -0.00007 -0.00003 -0.00019 -0.00009 -0.00005 -0.00003 -0.00014 0.00000 -0.00004 0.00000 -0.00011 -0.00004 -0.00009 -0.00005 -0.00010 -0.00006 -0.00004 -0.00003 -0.00002 -0.00007 -0.00007 -0.00002 -0.00007 -0.00006 0.00016 -0.00002 -0.00014 0.00004 -0.00002 0.00007 -0.00006 0.00000 -0.00017 0.00019 -0.00004 0.00005 -0.00001 -0.00005 0.00016 -0.00011 0.00004 -0.00002 -0.00003 -0.00003 -0.00009 0.00012 -0.00003 -0.00003 0.00007 -0.00001 -0.00006 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0.00012 0.00000 -0.00024 -0.00036 0.00011 0.00014 0.00008 0.00011 -0.00011 -0.00014 0.00001 -0.00002 -0.00006 0.00001 -0.00006 -0.00001 0.00003 0.00009 0.00013 0.00008 -0.00014 0.00004 -0.00008 0.00004 -0.00002 0.00003 -0.00003 0.00004 -0.00005 0.00013 0.00002 -0.00007 -0.00006 -0.00006 -0.00004 0.00001 -0.00010 0.00001 -0.00003 -0.00003 0.00002 0.00001 -0.00003 -0.00001 0.00001 -0.00001 -0.00002 -0.00003 0.00003 -0.00003 -0.00003 0.00003 -0.00003 -0.00003 0.00005 -0.00014 0.00037 0.00030 -0.00014 0.00021 -0.00007 0.00010 0.00036 -0.00045 0.00006 0.00001 -0.00008 -0.00003 0.00010 -0.00004 -0.00022 0.00021 0.00002 -0.00007 0.00003 0.00004 0.00005 -0.00015 0.00011 -0.00005 -0.00017 0.00022 0.00003 0.00001 -0.00004 0.00008 -0.00008 0.00000 0.00011 -0.00023 0.00012 -0.00002 0.00004 -0.00002 -0.00009 0.00003 0.00005 -0.00010 0.00027 -0.00016 -0.00022 0.00019 0.00002 0.00006 0.00001 -0.00007 0.00007 0.00010 -0.00016 0.00006 -0.00015 -0.00009 0.00010 0.00007 0.00002 0.00009 -0.00011 -0.00003 -0.00002 0.00000 0.00007 0.00051 0.00013 0.00042 0.00088 -0.00064 -0.00071 -0.00056 0.00048 0.00014 -0.00043 -0.00040 -0.00039 -0.00021 -0.00025 -0.00008 0.00037 -0.00064 -0.00018 -0.00053 -0.00045 0.00001 0.00009 0.00070 0.00073 0.00016 0.00018 0.00063 -0.00004 0.00014 -0.00053 -0.00029 -0.00001 0.00020 0.00048 0.00024 0.00062 0.00016 0.00053 -0.00020 -0.00028 -0.00012 -0.00019 -0.00057 -0.00038 0.00008 0.00027 -0.00155 -0.00159 -0.00220 -0.00224 0.00028 0.00016 0.00000 -0.00012 -0.00008 -0.00008 0.00019 0.00019 0.00032 0.00013 -0.00008 -0.00027 0.00014 -0.00030 0.00012 -0.00032 0.00006 0.00011 0.00014 0.00018 -0.00029 -0.00034 0.00019 0.00015 -0.00053 -0.00020 -0.00040 -0.00008 -0.00018 -0.00008 -0.00018 -0.00008 0.00057 0.00070 0.00021 0.00034 -0.00002 -0.00015 -0.00012 -0.00025 -0.00023 0.00002 -0.00021 -0.00007 -0.00012 0.00001 -0.00001 -0.00003 -0.00029 0.00014 -0.00019 0.00005 0.00006 0.00021 -0.00006 0.00003 -0.00006 0.00022 -0.00005 -0.00010 -0.00025 -0.00015 -0.00010 -0.00002 -0.00024 0.00001 -0.00007 -0.00003 -0.00008 -0.00002 -0.00012 -0.00006 -0.00009 -0.00007 -0.00006 -0.00007 0.00001 -0.00010 -0.00009 0.00001 -0.00010 -0.00009 0.00021 -0.00016 0.00024 0.00034 -0.00016 0.00028 -0.00012 0.00010 0.00019 -0.00025 0.00002 0.00006 -0.00009 -0.00008 0.00025 -0.00015 -0.00018 0.00019 -0.00001 -0.00011 -0.00006 0.00016 0.00002 -0.00019 0.00017 -0.00006 -0.00023 0.00029 0.00004 0.00000 -0.00005 0.00000 -0.00008 0.00008 0.00003 -0.00021 0.00018 -0.00008 0.00009 -0.00001 -0.00003 0.00004 -0.00002 -0.00018 0.00023 -0.00005 -0.00022 0.00009 0.00014 0.00006 0.00002 -0.00008 -0.00001 0.00016 -0.00015 -0.00006 -0.00017 -0.00013 0.00013 0.00009 0.00014 -0.00001 -0.00008 -0.00014 -0.00001 0.00005 0.00018 0.00047 0.00013 0.00070 0.00108 -0.00076 -0.00079 -0.00075 0.00037 0.00000 -0.00035 -0.00029 -0.00037 -0.00035 -0.00124 -0.00002 0.00121 -0.00039 0.00085 -0.00057 -0.00066 -0.00022 -0.00030 0.00090 0.00102 0.00054 0.00066 0.00054 -0.00012 -0.00077 -0.00142 0.00154 0.00172 0.00285 0.00302 0.00035 0.00068 0.00044 0.00077 -0.00007 -0.00009 -0.00016 -0.00018 -0.00044 -0.00051 0.00020 0.00013 -0.00325 -0.00422 -0.00388 -0.00486 0.00024 -0.00004 0.00007 -0.00022 -0.00008 0.00028 0.00009 0.00045 0.00017 0.00024 -0.00018 -0.00011 -0.00004 -0.00041 -0.00016 -0.00053 0.00022 0.00004 0.00024 0.00007 -0.00038 -0.00020 0.00002 0.00019 -0.00061 -0.00026 -0.00033 0.00002 -0.00006 -0.00008 -0.00042 -0.00044 0.00067 0.00084 0.00029 0.00045 -0.00013 -0.00029 -0.00011 -0.00027 2.65613 1.86907 2.65200 2.76830 2.65719 2.76574 2.67798 1.87969 2.36659 2.74353 2.73961 2.69999 2.67048 2.83882 2.71224 2.69448 2.71558 2.81898 2.66531 2.68514 2.62588 2.64858 2.06503 2.06748 2.63969 2.06617 2.70546 2.67508 2.06823 2.06713 2.66183 2.06899 2.67597 2.67328 2.07088 2.06748 2.07837 2.09280 2.09269 2.07883 2.09326 2.09363 1.93011 2.05942 2.04956 1.87811 2.10155 2.11923 2.06238 2.06585 2.07226 2.14459 2.06992 2.08958 2.12364 2.11482 2.11524 2.05256 2.09342 2.10481 2.08429 2.02676 2.14371 2.11271 2.11160 2.10023 2.07135 2.10137 2.06252 2.11928 2.11364 2.06608 2.10346 2.01791 2.15958 2.10570 2.09994 2.11399 2.06920 2.08340 2.08951 2.11027 2.09264 2.08910 2.10123 2.00740 2.17234 2.10345 2.09537 1.94952 2.23812 2.11277 2.08930 2.08112 2.07307 2.11858 2.09153 1.83159 1.94589 1.94551 1.91234 1.91265 1.91409 1.83495 1.94374 1.94504 1.91413 1.91363 1.91097 3.13424 -0.00737 3.12956 -0.01136 -3.13417 1.08024 -1.06524 -3.12684 0.01739 3.13472 1.06294 -1.07661 -0.00108 -3.12427 0.00602 3.11532 -3.12840 -0.01910 -0.01466 3.13721 3.11999 -0.01132 -3.13846 0.00554 0.01014 -3.12904 0.00933 -3.09516 -3.09854 0.08015 -1.73655 1.36547 1.37120 -1.80996 -3.13353 0.00809 -0.00242 3.13919 0.00424 -3.13969 -3.12675 0.01251 -0.01614 3.13227 3.08964 -0.04513 -2.96218 0.19969 0.21523 -2.90608 3.12406 -0.02920 0.02157 -3.13169 -3.12451 0.03894 -0.02229 3.14117 -3.13451 0.00003 0.00706 -3.14159 3.14045 -0.00179 -0.00351 3.13743 0.00429 3.14125 -3.13492 0.00204 3.13528 -0.00163 -0.00560 3.14067 3.13490 -0.00922 0.00467 -3.13944 0.01073 -3.12881 3.13030 -0.00923 3.13628 -0.00546 -0.00254 3.13891 0.00173 -3.13972 3.14128 -0.00018 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000228 0.000037 0.009752 0.001879 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.783509e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 2 3 3 4 4 5 6 6 6 7 7 8 8 9 9 10 10 11 12 12 13 14 14 15 16 16 17 18 18 19 21 21 22 23 23 23 24 24 24 11 33 15 23 19 24 20 37 20 7 8 12 9 10 11 14 13 20 16 18 13 15 25 26 17 27 17 19 28 29 21 30 22 22 31 32 34 35 36 38 39 40 1.4057 0.9891 1.4035 1.465 1.4062 1.4636 1.4171 0.9947 1.2525 1.4517 1.4498 1.4287 1.4131 1.5021 1.4353 1.4258 1.4371 1.4916 1.4104 1.421 1.3897 1.4016 1.0928 1.0941 1.397 1.0934 1.4317 1.4156 1.0945 1.0939 1.4086 1.0949 1.4161 1.4147 1.0959 1.0941 1.0998 1.1075 1.1075 1.1001 1.1078 1.1079 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 11 15 19 20 7 7 8 6 6 9 6 6 11 7 7 13 7 7 16 1 1 8 6 6 15 9 9 11 8 8 17 2 2 12 10 10 19 14 14 15 10 10 21 3 3 16 4 4 5 18 18 22 19 19 21 2 2 2 34 34 35 3 3 3 38 38 39 1 2 3 4 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 23 23 23 24 24 24 24 24 24 33 23 24 37 8 12 12 9 10 10 11 14 14 13 20 20 16 18 18 8 13 13 15 25 25 11 26 26 17 27 27 12 17 17 19 28 28 15 29 29 21 30 30 16 22 22 5 9 9 22 31 31 21 32 32 34 35 36 35 36 36 38 39 40 39 40 40 110.5752 118.0051 117.4173 107.588 120.419 121.4069 118.1727 118.3588 118.7211 122.8904 118.5964 119.7204 121.6804 121.1748 121.1799 117.6116 119.9541 120.5859 119.4213 116.1311 122.8289 121.04 120.9851 120.345 118.6698 120.4028 118.1868 121.4092 121.1004 118.3772 120.5222 115.6173 123.7393 120.6433 120.3157 121.135 118.5462 119.3746 119.7148 120.91 119.9014 119.6941 120.3929 115.0255 124.4527 120.5216 120.0685 111.6941 128.2265 121.049 119.7072 119.2438 118.7788 121.3766 119.8446 104.9459 111.5013 111.4765 109.5619 109.5811 109.6615 105.1354 111.3726 111.4506 109.6718 109.6401 109.4798 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 33 33 23 23 15 15 15 24 24 19 19 19 37 37 8 8 12 12 7 7 12 12 7 7 8 8 6 6 10 10 6 6 9 9 6 6 14 14 6 6 11 11 7 7 20 20 7 7 13 13 7 7 18 18 7 7 16 16 1 1 8 8 6 6 25 25 8 8 27 27 2 2 12 12 10 10 28 28 10 10 30 30 3 3 16 16 18 18 31 1 1 2 2 2 2 2 3 3 3 3 3 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 11 11 15 15 23 23 23 19 19 24 24 24 20 20 7 7 7 7 8 8 8 8 12 12 12 12 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 13 13 13 13 20 20 20 20 16 16 16 16 18 18 18 18 13 13 13 13 15 15 15 15 17 17 17 17 17 17 17 17 19 19 19 19 21 21 21 21 22 22 22 22 22 22 22 8 13 12 17 34 35 36 16 22 38 39 40 5 9 9 10 9 10 11 14 11 14 15 25 15 25 13 20 13 20 16 18 16 18 1 13 1 13 17 27 17 27 11 26 11 26 4 5 4 5 19 28 19 28 21 30 21 30 9 26 9 26 2 17 2 17 15 29 15 29 14 29 14 29 3 22 3 22 22 31 22 31 21 32 21 32 19 32 19 179.5519 -0.43 179.2705 -0.7126 -179.5313 61.9383 -60.9907 -179.1757 0.9962 179.6259 60.9187 -61.664 -0.0416 -178.9363 0.3465 178.4252 -179.2218 -1.1431 -0.8073 179.7866 178.7747 -0.6314 -179.872 0.2588 0.5503 -179.3188 0.5041 -177.3329 -177.4893 4.6737 -99.5857 78.1371 78.4008 -103.8764 -179.5578 0.4245 -0.1639 179.8185 0.2468 -179.8856 -179.1405 0.7271 -0.8996 179.4954 177.0121 -2.5929 -169.5343 11.6834 12.5541 -166.2282 178.9813 -1.6708 1.2319 -179.4201 -179.017 2.2148 -1.2822 179.9497 -179.6041 -0.0121 0.4147 -179.9932 179.9371 -0.0793 -0.1917 179.792 0.2334 179.9779 -179.6314 0.1131 179.6599 -0.0815 -0.3224 179.9362 179.6513 -0.5132 0.2867 -179.8779 0.6178 -179.2632 179.3772 -0.5038 179.6569 -0.3605 -0.1622 179.8203 0.1068 -179.876 179.9883 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 308.2002999999998 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AuxInfo=1/0/N:24,23,21,18,22,17,14,16,12,13,10,19,15,8,6,9,11,7,20,1,4,5,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1/rA:40OOOOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s7;s1s8;s6;s9s11;s8;s2s12;s10;s14s15;s10;s3s16;s4s5s9;s18;s19s21;s2;s3;s12;s13;s14;s16;s17;s18;s21;s22;s1;s23;s23;s23;s4;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.450234 0.000000 8.818384 7.135312 0.000000 4.951465 8.536911 6.506651 0.000000 6.132129 7.744911 4.826469 2.314226 0.000000 3.738900 3.705613 5.746496 4.859487 4.452670 0.000000 4.276617 4.884596 4.899787 3.724635 3.014867 1.451742 0.000000 2.411051 4.237294 7.022511 5.013155 5.236629 1.449838 2.518130 0.000000 3.761397 6.136464 5.594115 2.407481 2.470977 2.460358 1.413124 2.857064 0.000000 5.777268 5.068822 3.690559 4.386933 2.851614 2.541616 1.502130 3.878888 2.560997 0.000000 1.405683 5.671517 7.486530 4.083411 4.895292 2.480746 2.871931 1.435287 2.453099 4.373259 0.000000 4.880475 2.373911 5.688958 6.176024 5.425568 1.428746 2.512095 2.469683 3.780003 2.919875 3.775167 0.000000 2.454637 6.465382 6.879030 2.696766 3.691071 2.847010 2.482838 2.459321 1.437058 3.877970 1.389688 4.275014 0.000000 2.803637 3.751701 8.014090 6.398810 6.643069 2.486926 3.816194 1.425843 4.282806 5.028021 2.498527 2.831394 3.767431 0.000000 5.063978 1.403486 6.871195 7.318255 6.771574 2.463304 3.795618 2.835904 4.923467 4.321177 4.270907 1.401647 5.114689 2.442031 0.000000 6.577547 5.631591 2.380219 4.763360 3.210868 3.473568 2.522200 4.756785 3.340886 1.410448 5.205459 3.700319 4.642749 5.859219 5.030402 0.000000 4.200543 2.500325 7.963441 7.422082 7.306487 2.866924 4.318619 2.458129 5.135683 5.216845 3.776459 2.461713 4.917391 1.396993 1.431703 5.985141 0.000000 6.630103 5.205605 4.225821 5.234082 3.386709 3.319586 2.539236 4.664890 3.543437 1.420969 5.256712 3.372760 4.818159 5.685078 4.678453 2.444904 5.704181 0.000000 7.975955 6.276560 1.406188 5.833745 3.958804 4.718229 3.825357 6.076322 4.653158 2.451319 6.594447 4.671810 6.008813 7.104349 5.943239 1.415606 7.063138 2.823181 0.000000 4.959271 7.414785 5.425181 1.417134 1.252496 3.844867 2.530700 4.346476 1.491623 3.002905 3.790271 5.041557 2.505402 5.772192 6.288117 3.506773 6.605697 3.823013 4.583277 0.000000 8.011759 5.894806 3.758337 6.215979 4.095779 4.599177 3.828690 5.997666 4.792427 2.449310 6.627292 4.411710 6.137237 6.955245 5.644178 2.816187 6.821665 1.408648 2.436310 4.821598 0.000000 8.620822 6.406977 2.497161 6.492710 4.358714 5.191854 4.348695 6.616814 5.263177 2.846761 7.218224 4.984577 6.659191 7.596231 6.225227 2.458758 7.445617 2.457890 1.416111 5.158249 1.414674 0.000000 7.087574 1.464955 8.496762 9.775950 9.136092 4.920782 6.212293 5.139385 7.381023 6.512039 6.550647 3.716887 7.524291 4.284583 2.459004 7.061082 2.888420 6.643614 7.704082 8.727553 7.321179 7.834589 0.000000 10.248704 8.086714 1.463562 7.750238 5.912536 7.062860 6.229555 8.391026 6.950560 4.901817 8.900953 6.868151 8.278135 9.343517 8.002408 3.720548 9.188195 5.130542 2.452489 6.673548 4.297631 2.884318 9.414140 0.000000 5.867135 2.551251 4.951579 6.461604 5.330133 2.193897 2.753321 3.469521 4.154287 2.552084 4.668438 1.092819 4.937925 3.923835 2.151420 3.190684 3.442577 2.782552 3.901377 5.195362 3.571097 4.075947 4.013245 6.011066 0.000000 2.733148 7.548733 7.530951 2.264859 3.907862 3.940585 3.454649 3.459845 2.178859 4.737780 2.170933 5.368820 1.094073 4.665985 6.187480 5.408364 5.900404 5.655234 6.736551 2.669698 6.928130 7.412899 8.576548 8.915899 6.011750 0.000000 2.429895 4.659136 8.983356 6.789896 7.342488 3.468668 4.685393 2.170335 4.905993 5.996202 2.711751 3.924655 4.096177 1.093366 3.441005 6.818166 2.167605 6.680512 8.106918 6.362701 7.985128 8.636922 4.952792 10.342579 5.017168 4.814140 0.000000 6.307211 5.915204 2.552716 4.576669 3.487655 3.606705 2.750855 4.689237 3.321910 2.187168 5.013490 3.986858 4.452944 5.784694 5.219849 1.094504 6.018312 3.446868 2.163950 3.530375 3.910400 3.438352 7.273277 4.013124 3.683773 5.149770 6.664852 0.000000 4.833006 2.782547 8.909062 8.450806 8.397531 3.960810 5.412493 3.445645 6.201261 6.282832 4.655719 3.454286 5.885140 2.159431 2.203491 7.016539 1.093888 6.714678 8.048643 7.679178 7.782360 8.405726 2.575384 10.097817 4.345134 6.818331 2.494520 7.030118 0.000000 6.373337 5.167784 5.320313 5.388950 3.751560 3.311874 2.749367 4.493292 3.645740 2.181594 5.076313 3.413969 4.741057 5.441617 4.586107 3.436030 5.492047 1.094896 3.918048 4.046672 2.178001 3.449366 6.529708 6.203981 3.029235 5.570404 6.385814 4.354151 6.466841 0.000000 8.752570 6.342407 4.659266 7.008276 4.854613 5.382719 4.708539 6.741530 5.642659 3.441573 7.399090 5.098889 6.943418 7.624083 6.220820 3.912084 7.415813 2.171481 3.428569 5.637748 1.095898 2.171879 7.704212 4.956232 4.247966 7.717994 8.646891 5.006277 8.322710 2.505701 0.000000 9.714495 7.162497 2.790411 7.433118 5.239529 6.257344 5.442730 7.690918 6.334789 3.940767 8.312172 5.953969 7.740369 8.631194 7.128303 3.457342 8.403963 3.443910 2.194497 6.136584 2.176897 1.094101 8.546030 2.583141 4.982557 8.470082 9.684158 4.348072 9.326916 4.345780 2.494538 0.000000 0.989060 7.394999 9.192507 4.629036 6.137879 4.459025 4.741686 3.254900 3.946597 6.229933 1.982774 5.704079 2.518314 3.787896 5.999623 6.986894 5.184532 7.109213 8.388839 4.914580 8.483131 9.066163 8.069528 10.628282 6.637839 2.373073 3.391082 6.669667 5.818932 6.864219 9.232794 10.157779 0.000000 8.148898 2.046158 8.681874 10.579036 9.758009 5.737038 6.928862 6.117998 8.178790 7.025413 7.545143 4.419647 8.445250 5.350977 3.330854 7.482585 3.960633 7.035141 7.945437 9.459366 7.524502 7.973862 1.099816 9.456247 4.473943 9.515652 6.049062 7.759025 3.669359 6.972756 7.820856 8.568366 9.125857 0.000000 6.974987 2.135887 9.264028 9.972381 9.423277 5.164143 6.503701 5.202193 7.590223 6.930685 6.563232 4.097263 7.615189 4.217378 2.792187 7.654877 2.879736 6.962886 8.361767 8.967085 7.731638 8.407180 1.107514 10.210333 4.521889 8.635556 4.754126 7.917916 2.370989 6.675909 8.033395 9.149738 7.958121 1.803290 0.000000 6.950413 2.135536 8.739238 9.916126 9.466715 5.151049 6.489463 5.187128 7.571640 6.909607 6.540935 4.085386 7.590905 4.206679 2.785130 7.341157 2.875736 7.243831 8.066516 8.960260 7.974621 8.372377 1.107454 9.718377 4.508523 8.608118 4.743498 7.390743 2.376430 7.210609 8.465837 9.114880 7.929034 1.803455 1.810635 0.000000 5.925910 9.340862 6.630463 0.994706 2.349173 5.708384 4.468072 5.966574 3.255255 4.885282 5.071436 6.967997 3.682642 7.364814 8.169902 5.142282 8.351432 5.618803 6.036318 1.962041 6.439559 6.639488 10.622950 7.762526 7.148853 3.212798 7.777114 5.003003 9.393898 5.821269 7.182206 7.492263 5.557697 11.386428 10.838227 10.796915 0.000000 10.783371 8.761819 2.047657 8.246669 6.589498 7.754798 6.945160 9.016113 7.586209 5.722469 9.479349 7.590938 8.851667 9.949842 8.677182 4.427542 9.814183 6.109653 3.329942 7.284779 5.364061 3.957525 10.039637 1.100063 6.789922 9.440497 10.914852 4.478432 10.700086 7.196846 6.052847 3.676899 11.133914 10.075738 10.893262 10.247759 8.233040 0.000000 10.616009 8.751321 2.133266 7.689778 5.719366 7.488100 6.507951 8.829150 7.117977 5.126777 9.245029 7.396272 8.500160 9.870867 8.609234 4.085357 9.788890 5.181504 2.773910 6.641513 4.223639 2.871338 10.124107 1.107758 6.536311 9.067296 10.866570 4.505088 10.740194 6.208955 4.751594 2.382135 10.935754 10.185283 10.852153 10.498684 7.578109 1.804912 0.000000 10.588022 7.707789 2.134376 8.473050 6.561064 7.190065 6.520233 8.566984 7.417036 5.143348 9.234634 6.778149 8.740592 9.401804 7.810164 4.098309 9.085326 5.188080 2.780476 7.298850 4.224043 2.869749 8.980783 1.107948 5.826415 9.471205 10.440028 4.521395 9.933799 6.218163 4.748340 2.371112 11.052669 8.905635 9.798392 9.341895 8.556227 1.804715 1.809212 0.000000 0.2706202 0.1834220 0.1203792 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= 261 261 261 261 262 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 15576 NPrTT= 80752 LenC2= 13230 LenP2D= 41640. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 1.86D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 259 260 261 261 261 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1107.93816575599 -1107.98735791348 -0.049192157489 -1108.20381210051 -0.216454187029 -1107.24624485599 0.957567244515 -1108.21635771272 -0.970112856722 -1108.31451906291 -0.098161350198 -1108.31857043606 -0.004051373149 -1108.31893060370 -0.000360167639 -1108.31899789311 -0.000067289405 -1108.31901089085 -0.000012997738 -1108.31891660202 0.000094288828 -1108.31892262939 -0.000006027369 -1108.31892017045 0.000002458935 -1108.31892296787 -0.000002797422 -1108.31892306740 -0.000000099523 -1108.31892306979 -0.000000002392 -1108.31892306991 -0.000000000124 -1108.31892306995 -0.000000000042 -1108.31892306994 0.000000000014 -1108.31892307 19 1.104297089458e+03 -6.540614674393e+03 2.352587465127e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 243846 IEndB= 243846 NGot= 402653184 MDV= 402500235 LenX= 402500235 LenY= 402425810 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -2.71900265e-01 -6.19238991e-01 3.70624627e-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 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.021539933 0.018797484 0.004818465 0.003641474 -0.013181641 -0.001989892 0.004632635 0.001627140 0.010852071 0.006450639 -0.004170645 0.030464357 0.021330043 0.032522064 -0.059066267 0.010753272 0.002055326 -0.002363557 -0.004466706 -0.016234816 -0.002201260 -0.004568255 0.008804548 0.001542249 0.002695124 0.016615454 0.000170128 -0.007238204 0.007061297 0.001723324 -0.002977639 -0.010981375 -0.001458607 0.005545184 0.006198173 0.000567391 0.005735327 -0.004119300 -0.001288370 -0.002671314 0.020198763 0.003135635 0.004246453 0.002314321 -0.000133969 0.001919898 -0.002850012 -0.002587270 0.000620899 -0.012413698 -0.001959220 -0.003633609 -0.001520173 -0.005630379 -0.005961458 0.006922382 0.007768652 -0.017975354 -0.025992556 0.035635701 0.000071872 -0.004418393 -0.010721478 0.004212948 -0.002333888 -0.000007851 0.011098819 -0.008658883 -0.002201013 -0.001225106 0.005497098 0.012415269 -0.000901863 -0.001443925 -0.000164563 -0.000572293 0.007053215 0.000871765 0.000461129 -0.000588897 -0.000065426 0.000439687 -0.000833540 0.001025778 -0.005358645 -0.002008793 0.000278235 -0.003088899 0.000905107 -0.003091319 0.000511163 -0.001403419 -0.003385234 0.006049442 -0.003845765 -0.000964736 -0.000548951 -0.003265959 -0.000447041 -0.007502631 -0.003508361 0.000302089 -0.008274922 0.000431197 -0.004340247 -0.007144103 -0.000824813 0.005844371 -0.001305223 0.000773687 -0.003730209 0.007017882 -0.004393743 -0.000960714 0.007287159 -0.000054265 -0.006065539 0.002234059 -0.008730396 -0.002591322 0.059066267 0.010263549 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1108.33746668100 -1108.33885805000 -0.001391369003 -1108.33884994489 0.000008105117 -1108.33886276575 -0.000012820860 -1108.33886429731 -0.000001531563 -1108.33909450112 -0.000230203814 -1108.33909885872 -0.000004357598 -1108.33909766804 0.000001190679 -1108.33909900876 -0.000001340713 -1108.33909902681 -0.000000018054 -1108.33909902879 -0.000000001978 -1108.33909902907 -0.000000000280 -1108.33909902904 0.000000000033 -1108.33909902908 -0.000000000046 -1108.33909903 14 1.103062320514e+03 -6.487806927149e+03 2.327046971415e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 243846 IEndB= 243846 NGot= 402653184 MDV= 402500235 LenX= 402500235 LenY= 402425810 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.801583 -18.800235 -18.794503 -18.783899 -18.757138 -10.030692 -9.973544 -9.968554 -9.955265 -9.953706 -9.944603 -9.931197 -9.926271 -9.925185 -9.920707 -9.915191 -9.912190 -9.911387 -9.908457 -9.900865 -9.899797 -9.897879 -9.892398 -9.890684 -1.006431 -0.978252 -0.970322 -0.959125 -0.925369 -0.804368 -0.770818 -0.756118 -0.715491 -0.694794 -0.681696 -0.677680 -0.659034 -0.631785 -0.623238 -0.610542 -0.573459 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22.592804 22.632204 22.639384 22.673856 22.705070 22.718163 22.733273 22.761490 22.781356 22.798355 22.820253 41.469563 41.516969 41.557189 41.564975 41.573011 29.116351 29.116864 29.116442 29.116538 29.116643 15.956023 15.954798 15.956237 15.956819 15.958291 15.958348 15.953619 15.953446 15.953027 15.952296 15.954101 15.953913 15.953880 15.952600 15.952200 15.955702 15.954697 15.953079 15.954404 2.499772 2.577888 2.538078 2.537833 2.853872 1.531853 1.543854 1.582024 1.680072 1.690358 1.636308 1.646303 1.732125 1.667540 1.646549 1.663113 1.722679 1.510143 1.714679 1.565522 1.665556 1.654847 1.357460 1.618069 1.479803 1.644789 1.484135 1.493356 1.335264 1.162246 1.642053 1.186960 1.833993 1.445619 1.598834 1.440782 1.361735 1.349663 1.457849 1.313261 1.384224 2.127879 1.325910 1.540267 1.715590 1.345169 1.421795 1.910320 1.801691 1.636363 2.056893 1.774041 1.933784 1.885387 1.803297 1.376838 1.972261 1.761940 1.687458 1.664079 1.618823 1.749745 1.651713 1.458724 1.612586 1.716476 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2.708266 2.752891 2.861911 2.896313 2.852306 2.745548 2.750664 2.538303 2.740885 2.872817 2.939519 2.796068 2.869371 2.856599 2.854411 2.587505 2.858115 2.715286 2.655031 2.503037 2.944591 2.782466 2.714949 2.966736 2.866140 2.903784 2.867981 2.948880 3.044503 2.947863 2.905627 2.920467 3.013231 2.876777 3.020699 2.782790 3.002687 2.815566 2.860559 2.998581 2.990499 2.974179 4.773328 5.067035 5.250692 5.390775 5.389726 57.410348 57.405629 57.408714 57.392894 57.400930 57.390439 57.405455 57.401184 57.406552 57.413698 57.405534 57.396194 57.403767 57.399206 57.404561 57.396442 57.388736 57.384256 57.387356 105.852959 105.845163 105.841603 105.841087 105.840162 1.103062320514D+03 PT16388.200S 2018-01-10T01:02:18.000+01:00 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 38 39 40 O O O O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.433373 -0.253904 -0.265009 -0.410956 -0.181202 0.282249 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134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 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5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.13229 0.85946 0.94681 0.89675 1.12685 1.03382 1.29721 0.38988 0.24245 0.51306 1.13233 0.85936 0.94560 0.90133 1.11385 1.01196 1.30307 0.29890 0.22187 0.47412 1.13233 0.85936 0.94542 0.90264 1.06666 1.22520 1.13642 0.24493 0.39713 0.36410 1.13237 0.85938 0.95167 0.89637 1.15030 1.04198 1.25017 0.38419 0.28832 0.50101 1.13255 0.85911 0.97690 0.86305 1.08497 1.25471 1.03114 0.24395 0.42712 0.35305 1.17436 0.81371 0.75045 0.48761 0.90378 0.91673 0.78126 -0.19770 -0.12005 0.21575 1.17434 0.81367 0.74818 0.48956 0.90558 0.90948 0.77717 -0.10616 0.00521 0.20098 1.17428 0.81379 0.74914 0.46040 0.91970 0.90059 0.81092 -0.16457 -0.09807 0.20305 1.17432 0.81385 0.74711 0.49476 0.88113 0.91505 0.81642 -0.08845 -0.11685 0.21959 1.17435 0.81382 0.75098 0.47064 0.86396 0.81371 0.92064 -0.07664 0.13876 -0.19805 1.17442 0.81378 0.76885 0.35850 0.82416 0.90727 0.80624 0.06819 -0.06081 0.18858 1.17429 0.81390 0.74564 0.59932 0.93255 0.91664 0.79171 0.17329 0.15112 0.23119 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0.51225 0.21107 0.51154 0.22692 0.51556 0.23860 0.51557 0.23967 0.51640 0.26343 0.51588 0.24534 0.48212 0.15280 0.51280 0.23977 0.51188 0.26747 0.51176 0.26682 0.47283 0.14458 0.51329 0.24400 0.51159 0.26670 0.51187 0.26987 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 O O O O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.438575 -0.262386 -0.274185 -0.455763 -0.226561 0.274102 0.081987 0.230783 0.143064 0.327837 0.150816 -0.529641 -0.606006 -0.394773 0.322714 -0.502643 -0.360650 -0.397113 0.353349 0.064302 -0.214229 -0.383818 -0.537288 -0.538248 0.289785 0.275533 0.276682 0.261541 0.245843 0.244756 0.220178 0.238779 0.365073 0.247429 0.220646 0.221419 0.382592 0.242709 0.221705 0.218255 0.00000 -6.79542680e-01 -3.45982356e-01 3.24894368e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7272 -0.8794 0.0826 1.9400 -111.1964 -110.7833 -139.8463 -1.7055 0.1950 4.6349 9.4123 9.8254 -19.2377 -1.7055 0.1950 4.6349 10.7635 80.6362 -24.9594 -32.3618 -103.1043 13.3921 5.9231 2.8964 14.5992 -3.2500 -5726.1722 -3399.5246 -693.0125 -7.6113 100.3216 213.0931 -75.3835 -21.9177 -137.8207 -1232.1807 -1229.4158 -821.1067 -23.1048 2.3402 -12.0676 0 -1108.339099 5.299E-9 4.725E-5 6.9978149,7.3049127,-14.3027277,-1.267987,0.14498,3.44593 C01 [X(C19H16O5)] -0.6795427 -0.3459824 0.0324894 @ 0.000092004 -0.000060617 -0.000013584 -0.000008411 0.000047120 0.000041734 -0.000032551 0.000016095 -0.000054480 0.000075822 -0.000051575 -0.000033237 -0.000170633 0.000078151 0.000141688 -0.000042572 0.000001714 -0.000002867 -0.000099572 0.000013120 0.000098418 0.000061750 -0.000013142 -0.000012545 -0.000003468 -0.000059749 0.000001049 0.000063579 0.000003168 -0.000102824 0.000070175 0.000008390 0.000002448 -0.000110819 -0.000104425 -0.000003785 -0.000099796 -0.000029174 0.000016603 0.000006746 -0.000113589 -0.000034874 0.000015180 0.000029279 -0.000040153 0.000039893 -0.000002510 0.000033725 -0.000000894 0.000082347 0.000020201 0.000025895 -0.000033218 0.000022883 0.000016940 -0.000032373 -0.000025431 0.000119957 0.000027397 -0.000154596 -0.000009696 0.000026877 0.000026236 -0.000018955 0.000031951 0.000003651 -0.000059909 0.000015420 -0.000009552 0.000049693 -0.000027210 -0.000021469 -0.000012204 0.000035075 0.000035993 0.000034975 -0.000005843 -0.000000391 -0.000005308 -0.000006073 0.000005958 -0.000024743 0.000008089 -0.000033819 0.000011136 0.000006742 -0.000001813 0.000029323 0.000010441 0.000014824 0.000002239 0.000005221 0.000027690 -0.000039948 -0.000001999 -0.000014361 -0.000010031 0.000027083 0.000001331 0.000015036 -0.000000103 -0.000006261 0.000036240 0.000008525 0.000018023 0.000029270 0.000007501 -0.000025014 0.000000103 0.000021989 0.000026665 -0.000000716 0.000004003 0.000005401 -0.000029901 -0.000004294 0.000027197 -0.000015826 0.000030197 0.000019336 308.2002999999998 AuxInfo=1/0/N:24,23,21,18,22,17,14,16,12,13,10,19,15,8,6,9,11,7,20,1,4,5,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1/rA:40OOOOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s7;s1s8;s6;s9s11;s8;s2s12;s10;s14s15;s10;s3s16;s4s5s9;s18;s19s21;s2;s3;s12;s13;s14;s16;s17;s18;s21;s22;s1;s23;s23;s23;s4;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000237518 EM64L-G09RevD.01 10-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C19H16O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 308.2002999999998 0 1 AuxInfo=1/0/N:24,23,21,18,22,17,14,16,12,13,10,19,15,8,6,9,11,7,20,1,4,5,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1/rA:40OOOOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s7;s1s8;s6;s9s11;s8;s2s12;s10;s14s15;s10;s3s16;s4s5s9;s18;s19s21;s2;s3;s12;s13;s14;s16;s17;s18;s21;s22;s1;s23;s23;s23;s4;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26474.inp" -scrdir="/scratch/" chk=000237518-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 000237518 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 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 (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| 0.000186 0.000065 0.089104 0.027351 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.999963e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1949.3585362835 272 640 272 85 85 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 40 40 40 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 0 308.2002999999998 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4.373259 0.000000 4.880475 2.373911 5.688958 6.176024 5.425568 1.428746 2.512095 2.469683 3.780003 2.919876 3.775167 0.000000 2.454637 6.465382 6.879030 2.696766 3.691071 2.847010 2.482838 2.459321 1.437058 3.877970 1.389688 4.275014 0.000000 2.803637 3.751702 8.014090 6.398810 6.643069 2.486926 3.816194 1.425842 4.282806 5.028021 2.498526 2.831393 3.767431 0.000000 5.063978 1.403487 6.871195 7.318255 6.771574 2.463304 3.795618 2.835904 4.923467 4.321177 4.270907 1.401647 5.114689 2.442030 0.000000 6.577548 5.631591 2.380219 4.763360 3.210868 3.473569 2.522200 4.756786 3.340886 1.410448 5.205459 3.700320 4.642749 5.859219 5.030403 0.000000 4.200543 2.500325 7.963440 7.422081 7.306487 2.866924 4.318619 2.458129 5.135682 5.216844 3.776459 2.461713 4.917390 1.396993 1.431703 5.985141 0.000000 6.630103 5.205605 4.225821 5.234081 3.386708 3.319586 2.539236 4.664890 3.543436 1.420970 5.256712 3.372761 4.818159 5.685078 4.678453 2.444904 5.704181 0.000000 7.975956 6.276560 1.406187 5.833746 3.958804 4.718230 3.825357 6.076323 4.653158 2.451320 6.594448 4.671810 6.008813 7.104349 5.943240 1.415606 7.063137 2.823182 0.000000 4.959271 7.414785 5.425182 1.417134 1.252496 3.844867 2.530700 4.346477 1.491624 3.002904 3.790271 5.041558 2.505402 5.772191 6.288117 3.506773 6.605697 3.823013 4.583277 0.000000 8.011759 5.894806 3.758337 6.215980 4.095779 4.599177 3.828689 5.997666 4.792427 2.449311 6.627292 4.411710 6.137237 6.955246 5.644179 2.816187 6.821665 1.408648 2.436310 4.821598 0.000000 8.620822 6.406977 2.497161 6.492710 4.358714 5.191854 4.348694 6.616814 5.263177 2.846762 7.218225 4.984578 6.659191 7.596231 6.225227 2.458757 7.445617 2.457890 1.416111 5.158249 1.414674 0.000000 7.087574 1.464955 8.496761 9.775950 9.136091 4.920781 6.212292 5.139385 7.381023 6.512038 6.550647 3.716887 7.524291 4.284583 2.459004 7.061082 2.888421 6.643614 7.704082 8.727553 7.321178 7.834589 0.000000 10.248705 8.086714 1.463562 7.750238 5.912536 7.062861 6.229555 8.391027 6.950560 4.901818 8.900954 6.868152 8.278136 9.343517 8.002409 3.720548 9.188195 5.130543 2.452489 6.673549 4.297631 2.884318 9.414140 0.000000 5.867135 2.551251 4.951578 6.461604 5.330133 2.193897 2.753321 3.469521 4.154287 2.552084 4.668438 1.092819 4.937925 3.923836 2.151421 3.190684 3.442577 2.782552 3.901377 5.195362 3.571097 4.075947 4.013245 6.011066 0.000000 2.733148 7.548732 7.530951 2.264858 3.907862 3.940585 3.454650 3.459845 2.178859 4.737780 2.170933 5.368820 1.094073 4.665985 6.187480 5.408364 5.900403 5.655234 6.736551 2.669698 6.928130 7.412899 8.576548 8.915899 6.011750 0.000000 2.429895 4.659136 8.983356 6.789896 7.342489 3.468668 4.685393 2.170335 4.905993 5.996202 2.711751 3.924655 4.096177 1.093366 3.441004 6.818166 2.167605 6.680511 8.106919 6.362701 7.985128 8.636922 4.952792 10.342579 5.017168 4.814140 0.000000 6.307211 5.915203 2.552716 4.576669 3.487655 3.606705 2.750855 4.689237 3.321910 2.187168 5.013490 3.986858 4.452944 5.784693 5.219849 1.094505 6.018311 3.446868 2.163951 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7.740369 8.631194 7.128303 3.457341 8.403963 3.443911 2.194497 6.136585 2.176897 1.094101 8.546029 2.583140 4.982557 8.470082 9.684158 4.348072 9.326916 4.345781 2.494538 0.000000 0.989059 7.394999 9.192507 4.629036 6.137880 4.459025 4.741686 3.254900 3.946597 6.229933 1.982774 5.704079 2.518314 3.787896 5.999622 6.986895 5.184531 7.109212 8.388839 4.914580 8.483131 9.066163 8.069527 10.628283 6.637839 2.373073 3.391081 6.669667 5.818932 6.864219 9.232794 10.157779 0.000000 8.148898 2.046158 8.681873 10.579036 9.758009 5.737038 6.928862 6.117998 8.178789 7.025413 7.545142 4.419646 8.445250 5.350977 3.330854 7.482585 3.960633 7.035141 7.945437 9.459366 7.524502 7.973862 1.099816 9.456247 4.473943 9.515652 6.049062 7.759024 3.669359 6.972756 7.820856 8.568365 9.125857 0.000000 6.974988 2.135887 9.264027 9.972382 9.423277 5.164143 6.503701 5.202193 7.590223 6.930686 6.563232 4.097263 7.615189 4.217379 2.792187 7.654878 2.879736 6.962886 8.361767 8.967085 7.731638 8.407181 1.107514 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9.440497 10.914852 4.478432 10.700086 7.196846 6.052847 3.676899 11.133914 10.075738 10.893262 10.247759 8.233041 0.000000 10.616009 8.751320 2.133266 7.689778 5.719366 7.488100 6.507950 8.829151 7.117976 5.126777 9.245029 7.396272 8.500160 9.870866 8.609235 4.085356 9.788889 5.181504 2.773910 6.641513 4.223639 2.871338 10.124106 1.107758 6.536311 9.067295 10.866570 4.505088 10.740194 6.208955 4.751594 2.382135 10.935754 10.185283 10.852154 10.498683 7.578108 1.804913 0.000000 10.588022 7.707789 2.134375 8.473050 6.561064 7.190065 6.520232 8.566985 7.417035 5.143348 9.234634 6.778149 8.740592 9.401804 7.810164 4.098309 9.085325 5.188081 2.780476 7.298850 4.224043 2.869749 8.980782 1.107947 5.826415 9.471204 10.440028 4.521395 9.933799 6.218163 4.748340 2.371112 11.052669 8.905635 9.798392 9.341894 8.556227 1.804715 1.809212 0.000000 C19H16O5 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 0 308.2002999999998 AuxInfo=1/0/N:24,23,21,18,22,17,14,16,12,13,10,19,15,8,6,9,11,7,20,1,4,5,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1/rA:40OOOOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s7;s1s8;s6;s9s11;s8;s2s12;s10;s14s15;s10;s3s16;s4s5s9;s18;s19s21;s2;s3;s12;s13;s14;s16;s17;s18;s21;s22;s1;s23;s23;s23;s4;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2706202 0.1834220 0.1203792 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= 15576 NPrTT= 80752 LenC2= 13230 LenP2D= 41640. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 1.86D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 260 261 261 261 261 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1107.97243107263 -1108.09094080002 -0.118509727388 -1108.15220952399 -0.061268723975 -1107.50926153078 0.642947993211 -1108.28120454976 -0.771943018975 -1108.33390453117 -0.052699981411 -1108.33840283779 -0.004498306626 -1108.33891899849 -0.000516160700 -1108.33902117021 -0.000102171717 -1108.33903401506 -0.000012844851 -1108.33901960163 0.000014413436 -1108.33901907360 0.000000528025 -1108.33901998892 -0.000000915321 -1108.33902010302 -0.000000114093 -1108.33902013675 -0.000000033730 -1108.33902013805 -0.000000001303 -1108.33902013808 -0.000000000026 -1108.33902013809 -0.000000000015 -1108.33902013816 -0.000000000070 -1108.33902014 19 1.103062779427e+03 -6.487807805858e+03 2.327047470009e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=699680122. IVT= 244294 IEndB= 244294 NGot= 939524096 MDV= 250017047 LenX= 250017047 LenY= 249942622 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= 37128 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 939523420 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=699447790. 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.59D-14 1.00D-09 XBig12= 7.95D+02 1.37D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.59D-14 1.00D-09 XBig12= 2.30D+02 2.54D+00. 120 vectors produced by pass 2 Test12= 1.59D-14 1.00D-09 XBig12= 1.33D+00 8.45D-02. 120 vectors produced by pass 3 Test12= 1.59D-14 1.00D-09 XBig12= 1.16D-03 2.51D-03. 95 vectors produced by pass 4 Test12= 1.59D-14 1.00D-09 XBig12= 2.42D-07 3.58D-05. 20 vectors produced by pass 5 Test12= 1.59D-14 1.00D-09 XBig12= 2.39D-11 4.50D-07. 3 vectors produced by pass 6 Test12= 1.59D-14 1.00D-09 XBig12= 4.24D-15 4.80D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 598 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 244.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 303.559 -6.385 283.205 -7.243 -10.761 145.225 562.598 -3.625 569.651 -28.018 -42.056 285.678 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4404S 2018-01-10T01:20:55.000+01:00 -18.80158 -18.80023 -18.79450 -18.78390 -18.75714 -10.03069 -9.97354 -9.96855 -9.95525 -9.95370 -9.94460 -9.93119 -9.92626 -9.92518 -9.92070 -9.91518 -9.91218 -9.91138 -9.90845 -9.90086 -9.89979 -9.89787 -9.89239 -9.89068 -1.00643 -0.97825 -0.97032 -0.95912 -0.92537 -0.80436 -0.77081 -0.75611 -0.71549 -0.69479 -0.68169 -0.67768 -0.65903 -0.63178 -0.62324 -0.61054 -0.57346 -0.55699 -0.54555 -0.53390 -0.52198 -0.49497 -0.47995 -0.47049 -0.46086 -0.45001 -0.43275 -0.42454 -0.42045 -0.41534 -0.41101 -0.40559 -0.40127 -0.39041 -0.38935 -0.38283 -0.38035 -0.37161 -0.37024 -0.36689 -0.36183 -0.33911 -0.33402 -0.33133 -0.32916 -0.32374 -0.31733 -0.31261 -0.29937 -0.29303 -0.28017 -0.27213 -0.27073 -0.26732 -0.26570 -0.23806 -0.23155 -0.20932 -0.20663 -0.18522 -0.17990 -0.09054 -0.05609 -0.03065 -0.01869 -0.01745 0.00965 0.02751 0.04109 0.04661 0.05123 0.06430 0.08785 0.09617 0.10040 0.10450 0.10678 0.11107 0.13452 0.13874 0.14252 0.14780 0.15107 0.15889 0.16444 0.16617 0.16900 0.17300 0.17389 0.17501 0.18301 0.19189 0.19740 0.20369 0.21519 0.21771 0.22589 0.22843 0.23320 0.23834 0.24025 0.24434 0.25738 0.25987 0.26468 0.27806 0.27813 0.28103 0.29252 0.29717 0.30081 0.30505 0.30906 0.31419 0.31952 0.32121 0.32755 0.34055 0.34365 0.35670 0.36053 0.36517 0.36823 0.37558 0.38240 0.38487 0.38770 0.39368 0.39517 0.40349 0.40521 0.40650 0.41450 0.41798 0.43050 0.43242 0.43579 0.44152 0.44840 0.45601 0.46526 0.46628 0.47314 0.47997 0.48835 0.50606 0.51263 0.52152 0.53117 0.54207 0.55125 0.56191 0.57576 0.59402 0.60689 0.60897 0.62210 0.62872 0.63964 0.64398 0.65207 0.65894 0.66168 0.67325 0.69013 0.71116 0.71821 0.73035 0.74120 0.74332 0.75767 0.77650 0.78615 0.79128 0.80014 0.81488 0.81777 0.83437 0.83535 0.84796 0.85716 0.86215 0.87322 0.88935 0.92049 0.94082 0.94388 0.96692 0.97357 0.98972 0.99640 1.01271 1.02447 1.02948 1.04208 1.04276 1.05016 1.06570 1.07365 1.08235 1.09808 1.10765 1.12041 1.13008 1.15368 1.16734 1.18809 1.20049 1.21849 1.23525 1.24057 1.27306 1.28928 1.30314 1.38221 1.39178 1.41327 1.48684 1.51786 1.62180 1.73370 1.76527 1.78513 1.79841 22.24647 22.42930 22.47192 22.51034 22.51168 22.51953 22.55556 22.56728 22.59281 22.63221 22.63939 22.67386 22.70508 22.71817 22.73328 22.76150 22.78136 22.79836 22.82026 41.46956 41.51697 41.55720 41.56498 41.57301 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 O O O O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.438613 -0.262417 -0.274202 -0.455745 -0.226545 0.274075 0.081998 0.230822 0.143102 0.327856 0.150872 -0.529574 -0.606117 -0.394734 0.322753 -0.502511 -0.360707 -0.397096 0.353400 0.064258 -0.214327 -0.383786 -0.537277 -0.538247 0.289772 0.275553 0.276643 0.261468 0.245849 0.244732 0.220201 0.238743 0.365080 0.247414 0.220639 0.221422 0.382594 0.242704 0.221703 0.218246 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O O O C C C C C C C C C C C C C C C C C C C -0.073533 -0.262417 -0.274202 -0.073151 -0.226545 0.274075 0.081998 0.230822 0.143102 0.327856 0.150872 -0.239802 -0.330564 -0.118091 0.322753 -0.241044 -0.114858 -0.152364 0.353400 0.064258 0.005874 -0.145043 0.152198 0.144406 0.00000 6.64146289e-01 -3.70081027e-01 -6.75266525e-02 3.03558643e+02 -6.38542375e+00 2.83205167e+02 -7.24320379e+00 -1.07612624e+01 1.45224856e+02 -7.0219 0.0004 0.0006 0.0008 3.0329 3.4662 13.5972 35.8396 43.0558 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.0255 35.8335 43.0528 53.1047 68.7420 89.7443 93.3063 111.5367 131.3065 173.8043 192.0457 198.2048 200.9434 227.1723 233.5198 254.6726 259.4552 264.6124 288.1834 307.8228 320.2218 359.7252 377.3806 394.2872 417.2364 440.5954 455.6887 460.9548 524.9385 530.8876 538.7303 550.3966 563.2049 591.5289 603.8053 620.9775 632.7761 658.4070 680.4635 684.3820 690.5046 707.0018 753.7666 764.9128 787.2213 798.6042 830.2676 837.8607 871.5682 879.6110 895.6106 907.3167 910.8352 964.3553 967.3207 971.1944 981.3062 1000.8722 1017.7740 1036.2225 1053.9658 1092.4604 1111.4870 1112.1169 1115.8276 1142.9971 1153.5779 1160.3627 1174.4322 1192.9489 1198.9771 1207.3202 1241.1303 1266.8774 1276.4482 1288.0564 1296.5460 1347.5937 1381.4456 1404.5099 1414.1196 1421.9003 1426.2255 1438.3829 1449.1339 1461.0321 1465.4513 1468.7456 1472.7968 1473.7138 1481.6921 1522.5745 1570.2260 1581.5658 1599.8626 1619.3010 1632.6170 1648.6818 2955.7130 2959.7034 3042.1798 3048.2376 3121.5187 3124.7494 3128.8824 3150.7552 3154.5950 3156.3760 3159.0202 3166.3652 3174.6114 3177.4913 3527.9664 3586.1080 5.4769 6.2965 7.0346 4.1695 4.4167 4.0969 4.0211 4.4403 6.1805 5.9621 2.8255 4.7988 2.1066 1.1762 5.7278 4.1118 2.2455 2.8017 5.5525 3.5755 6.8324 6.2995 1.2186 4.3082 6.3176 3.3216 3.3386 4.2782 5.3606 3.7927 5.4099 4.3625 5.5101 6.1982 1.4243 2.9884 4.7393 5.7512 5.3715 6.6132 3.5171 2.4842 6.3681 3.8470 1.8829 2.1175 3.5271 2.1571 1.7264 1.5024 1.6881 1.6459 5.1691 4.6016 1.4626 1.3479 5.9349 5.1035 3.6687 3.6741 2.6237 1.7138 1.2568 1.2617 1.8609 1.3901 1.3845 1.2806 1.2928 1.6404 1.8384 1.8498 2.1121 1.9692 2.1816 1.3850 2.9548 6.8955 7.9356 3.6521 5.0222 2.7107 1.6192 1.4534 1.8879 2.5964 1.0522 1.0505 1.0593 1.0839 3.1700 4.1919 8.3967 6.0751 7.2427 6.8154 7.2482 8.6166 1.0330 1.0331 1.1038 1.1040 1.0990 1.0992 1.0862 1.0927 1.0872 1.0923 1.0915 1.0976 1.0920 1.0959 1.0641 1.0659 0.0005 0.0048 0.0077 0.0069 0.0123 0.0194 0.0206 0.0325 0.0628 0.1061 0.0614 0.1111 0.0501 0.0358 0.1840 0.1571 0.0891 0.1156 0.2717 0.1996 0.4128 0.4803 0.1023 0.3946 0.6480 0.3799 0.4085 0.5356 0.8703 0.6298 0.9251 0.7786 1.0298 1.2778 0.3059 0.6790 1.1181 1.4689 1.4654 1.8250 0.9880 0.7316 2.1317 1.3261 0.6875 0.7957 1.4325 0.8922 0.7727 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