Gaussian 09 GINC-KIMIK2027 CBGUSER 000207733 EM64L-G09RevD.01 13-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 249.15310319999986 0 1 AuxInfo=1/0/N:18,19,16,10,11,15,17,14,8,9,6,7,12,13,1,5,3,4,2/E:(4,5)(9,10)(11,12)(13,14)(17,18)/CRV:1.3,2.3,3.3,6.3,7.3,8.3,13.3,14.3,17.1,18.1/rA:31FOO1O1NCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s6;s2s6;s2s7;s8;s9s10;s3s5s6;s4s5s7;s5;s14;s14;s1s15;s16;s17s18;s6;s7;s8;s9;s10;s10;s11;s11;s15;s16;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12185.inp" -scrdir="/scratch/" chk=000207733.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 000207733 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 19 16 16 16 14 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 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 4 5 5 5 6 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 14 14 15 15 16 16 17 18 18 19 17 8 9 12 13 12 13 14 7 8 12 20 9 13 21 10 22 11 23 11 24 25 26 27 15 16 17 28 18 29 19 19 30 31 1.3335 1.4661 1.4658 1.2017 1.2023 1.4489 1.4476 1.4449 1.5606 1.5631 1.518 1.1113 1.5634 1.5182 1.1111 1.5483 1.0936 1.5485 1.0936 1.5508 1.1033 1.1 1.0996 1.1034 1.4059 1.4075 1.3953 1.0941 1.3968 1.0931 1.3974 1.3976 1.0916 1.0878 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 12 12 13 7 7 7 8 8 12 6 6 6 9 9 13 2 2 2 6 6 10 2 2 2 7 7 11 8 8 8 11 11 24 9 9 9 10 10 26 3 3 5 4 4 5 5 5 15 14 14 17 14 14 18 1 1 15 16 16 19 17 17 18 2 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 9 13 14 14 8 12 20 12 20 20 9 13 21 13 21 21 6 10 22 10 22 22 7 11 23 11 23 23 11 24 25 24 25 25 10 26 27 26 27 27 5 6 6 5 7 7 15 16 16 17 28 28 18 29 29 15 19 19 19 30 30 18 31 31 97.937 112.0306 123.9059 124.055 102.0357 106.0898 112.5481 115.8167 110.1439 109.9772 102.006 106.0763 112.5876 115.6761 110.2151 110.0416 99.7018 101.7931 108.0454 110.8649 116.0631 117.6248 99.7495 101.7589 108.0488 110.8623 116.0481 117.6306 102.3248 110.542 113.5734 111.2759 112.8714 106.3567 102.3212 113.6182 110.5046 112.861 111.2426 106.3919 124.4089 127.7357 107.8532 124.4961 127.6213 107.8816 119.5449 120.0368 120.4181 117.5156 121.7213 120.7556 119.88 120.7956 119.3161 117.9976 118.3518 123.6505 121.1215 119.3155 119.5629 117.4138 121.4917 121.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 9 9 9 8 8 8 13 13 14 14 12 12 14 14 12 12 13 13 8 8 8 12 12 12 20 20 20 7 7 7 12 12 12 20 20 20 7 7 8 8 20 20 6 6 6 13 13 13 21 21 21 6 6 9 9 21 21 2 2 2 6 6 6 22 22 22 2 2 2 7 7 7 23 23 23 8 8 8 24 24 24 25 25 25 5 5 16 16 5 5 15 15 14 14 28 28 14 14 29 29 1 1 15 15 16 16 30 30 2 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 8 8 8 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 6 10 22 7 11 23 3 6 3 6 4 7 4 7 15 16 15 16 9 13 21 9 13 21 9 13 21 2 10 22 2 10 22 2 10 22 3 5 3 5 3 5 2 11 23 2 11 23 2 11 23 4 5 4 5 4 5 11 24 25 11 24 25 11 24 25 10 26 27 10 26 27 10 26 27 9 26 27 9 26 27 9 26 27 17 28 17 28 18 29 18 29 1 19 1 19 19 30 19 30 18 31 18 31 17 31 17 31 58.7705 -55.1093 -179.5953 -58.7223 55.1598 179.6357 177.9426 -2.5599 -1.0354 178.4621 -177.6082 2.7383 1.368 -178.2855 -22.8788 157.2854 158.2647 -21.5711 0.0935 -121.3924 118.1988 121.7572 0.2714 -120.1375 -117.927 120.5871 0.1783 -35.0875 71.5945 -150.7747 -149.7919 -43.1099 94.521 84.6371 -168.6809 -31.0501 -179.2076 1.3166 -66.8351 113.6891 58.8209 -120.6549 34.9421 -71.7227 150.6568 149.5476 42.8828 -94.7377 -84.8445 168.4906 30.8702 178.5957 -1.7648 66.3398 -114.0208 -59.3568 120.2827 33.3795 -85.2087 155.3438 -71.9171 169.4947 50.0472 151.1824 32.5941 -86.8533 -33.5381 -155.5111 84.9926 71.7956 -50.1774 -169.6737 -151.3242 86.7028 -32.7935 0.0903 122.5791 -117.917 118.1585 -119.3528 0.1511 -122.3521 0.1366 119.6405 -179.8371 1.1488 -0.002 -179.016 179.6428 0.6966 -0.1915 -179.1377 -179.9917 0.1307 -0.9676 179.1548 0.2664 -179.748 179.2283 -0.7861 -179.9379 0.0162 -0.0606 179.8935 -0.1413 179.9044 179.8731 -0.0812 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 186 186 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 31 31 31 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= 9591 NPrTT= 49890 LenC2= 8649 LenP2D= 29042. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 6.10D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00345 0.00434 0.00668 0.00823 0.01088 0.01766 0.01858 0.02030 0.02054 0.02091 0.02110 0.02122 0.02124 0.02133 0.02136 0.02146 0.02898 0.02978 0.03144 0.03549 0.03895 0.04143 0.04681 0.05199 0.05377 0.05412 0.05523 0.05896 0.06393 0.06589 0.06629 0.06772 0.07294 0.07761 0.07870 0.09421 0.10458 0.12181 0.13300 0.15908 0.15975 0.16022 0.16057 0.16286 0.19680 0.21484 0.22120 0.22695 0.23670 0.24630 0.24842 0.24999 0.25021 0.25352 0.25650 0.25975 0.27057 0.28133 0.29316 0.30063 0.30493 0.31358 0.32480 0.32604 0.33302 0.33315 0.33696 0.33751 0.34161 0.34353 0.34402 0.34520 0.34638 0.34967 0.35127 0.36185 0.39801 0.41177 0.42441 0.44459 0.45700 0.45852 0.46980 0.47844 0.52356 0.94480 1.03884 RFO step: Lambda=-2.95417710D-06. 1 2 3 0.00249944 0.00000218 0.00000000 0.00000252 0.00000211 0.00000211 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 2.66335 2.82801 2.82661 2.36479 2.36441 2.71637 2.71784 2.72483 2.94152 2.97119 2.87779 2.08220 2.97211 2.87876 2.08167 2.93306 2.07225 2.93422 2.07249 2.97365 2.08197 2.08440 2.08486 2.08191 2.67711 2.67964 2.64963 2.06145 2.66591 2.06222 2.65352 2.67011 2.06814 2.06568 1.66661 1.95353 2.16517 2.16448 1.78297 1.84507 1.98266 2.02688 1.91305 1.91178 1.78029 1.84600 1.98600 2.02943 1.91182 1.90931 1.75289 1.78787 1.90445 1.94376 2.00484 2.03354 1.75268 1.78766 1.90470 1.94523 2.00399 2.03314 1.77819 1.91458 1.97057 1.93961 1.97897 1.88119 1.77942 1.97015 1.91537 1.97745 1.94030 1.88059 2.18082 2.21172 1.89061 2.18256 2.21145 1.88917 2.08611 2.09419 2.10288 2.05418 2.13040 2.09843 2.08797 2.09837 2.09660 2.05607 2.06812 2.15898 2.11294 2.08414 2.08610 2.04939 2.10079 2.13300 1.02350 -0.98077 3.13693 -1.02671 0.97899 -3.13917 -3.12482 0.02443 0.01332 -3.12061 3.11773 -0.02841 -0.02042 3.11663 -0.62150 2.52274 2.51623 -0.62271 -0.00402 -2.13383 2.05312 2.12378 -0.00603 -2.10226 -2.06268 2.09069 -0.00554 -0.62469 1.25836 -2.66493 -2.62265 -0.73960 1.62030 1.48299 -2.91715 -0.55725 3.13907 -0.01035 -1.18168 1.95208 0.99652 -2.15290 0.63195 -1.25124 2.67198 2.63048 0.74729 -1.61268 -1.47757 2.92242 0.56245 -3.12586 0.02037 1.19629 -1.94067 -0.98013 2.16610 0.60875 -1.44753 2.73727 -1.25150 2.97541 0.87703 2.68569 0.62941 -1.46897 -0.60599 -2.73324 1.45205 1.25443 -0.87282 -2.97072 -2.68288 1.47306 -0.62484 -0.00177 2.12045 -2.04187 2.03646 -2.12451 -0.00364 -2.12450 -0.00228 2.11859 3.14104 0.01947 -0.00321 -3.12478 3.13506 0.01732 -0.00386 -3.12160 -3.13958 0.00700 -0.01762 3.12896 0.00765 -3.13591 3.12541 -0.01815 -3.13996 0.00192 -0.00339 3.13849 -0.00410 3.13720 3.13945 -0.00243 -0.00030 -0.00003 -0.00004 0.00048 0.00044 0.00031 0.00013 0.00031 -0.00027 0.00007 0.00003 -0.00001 0.00005 0.00004 0.00002 0.00015 0.00000 0.00011 -0.00001 -0.00006 0.00002 0.00005 0.00002 0.00002 0.00013 0.00024 0.00008 -0.00004 0.00017 -0.00010 0.00008 -0.00017 0.00001 0.00012 -0.00009 -0.00033 0.00028 0.00005 -0.00002 0.00002 0.00001 0.00006 0.00000 -0.00006 0.00003 0.00003 -0.00003 0.00000 0.00000 -0.00002 0.00003 0.00004 -0.00002 0.00003 -0.00001 -0.00005 0.00001 0.00006 -0.00003 0.00002 -0.00001 -0.00004 -0.00005 0.00003 -0.00001 0.00002 0.00000 0.00001 -0.00003 -0.00001 0.00001 0.00000 0.00001 0.00002 0.00012 -0.00025 0.00012 0.00004 -0.00019 0.00016 0.00010 0.00013 -0.00023 0.00023 -0.00006 -0.00018 -0.00001 -0.00001 0.00001 0.00006 0.00009 -0.00016 0.00008 -0.00001 -0.00008 0.00007 -0.00006 -0.00001 0.00001 -0.00005 0.00001 0.00000 0.00005 0.00001 -0.00007 -0.00001 -0.00005 0.00000 -0.00007 0.00004 -0.00009 0.00003 -0.00005 -0.00002 -0.00003 0.00000 0.00000 -0.00002 0.00000 0.00007 0.00005 0.00007 0.00000 -0.00001 0.00001 -0.00004 0.00003 -0.00002 -0.00008 -0.00001 -0.00006 -0.00004 0.00003 -0.00003 0.00003 -0.00003 0.00005 -0.00001 0.00004 -0.00001 0.00005 -0.00003 0.00002 0.00009 0.00002 0.00006 0.00006 -0.00001 0.00003 0.00007 -0.00005 0.00002 -0.00010 0.00004 -0.00008 0.00006 0.00005 0.00003 0.00000 -0.00001 -0.00004 0.00003 0.00002 0.00000 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-0.00002 -0.00023 0.00006 0.00015 0.00007 0.00008 0.00022 0.00055 0.00010 -0.00002 0.00028 -0.00026 0.00016 -0.00044 0.00003 0.00031 -0.00063 -0.00116 0.00092 0.00024 -0.00011 0.00015 -0.00034 0.00103 -0.00017 -0.00053 0.00012 0.00019 -0.00061 0.00047 0.00031 -0.00048 0.00012 0.00034 0.00056 0.00025 -0.00030 -0.00071 0.00022 0.00031 0.00058 -0.00004 -0.00027 -0.00056 -0.00023 0.00025 -0.00026 0.00001 -0.00004 0.00025 -0.00022 -0.00018 0.00001 0.00009 -0.00014 0.00040 0.00045 -0.00086 0.00041 0.00024 -0.00071 0.00048 0.00020 0.00063 -0.00084 0.00103 -0.00015 -0.00088 -0.00003 0.00005 -0.00001 0.00020 0.00047 -0.00068 0.00040 -0.00007 -0.00033 0.00013 -0.00012 -0.00001 0.00024 -0.00016 0.00019 0.00018 0.00030 0.00012 -0.00353 -0.00190 -0.00177 -0.00015 -0.00079 0.00262 -0.00255 0.00086 0.00169 0.00288 0.00366 0.00484 0.00057 -0.00010 0.00072 0.00175 0.00108 0.00190 0.00100 0.00033 0.00115 -0.00075 -0.00024 -0.00135 -0.00133 -0.00082 -0.00193 -0.00128 -0.00076 -0.00188 0.00206 0.00041 0.00255 0.00089 0.00267 0.00102 -0.00022 -0.00066 0.00049 0.00031 -0.00014 0.00102 0.00029 -0.00016 0.00100 0.00129 -0.00220 0.00078 -0.00271 0.00040 -0.00308 0.00016 0.00016 -0.00017 -0.00022 -0.00022 -0.00055 0.00071 0.00071 0.00038 -0.00047 -0.00035 -0.00075 -0.00009 0.00003 -0.00036 -0.00112 -0.00100 -0.00139 0.00018 -0.00012 0.00035 0.00036 0.00005 0.00053 0.00066 0.00036 0.00083 0.00066 0.00065 -0.00053 -0.00054 -0.00044 -0.00080 0.00076 0.00040 0.00013 0.00003 0.00015 0.00005 -0.00049 -0.00016 -0.00013 0.00020 0.00013 -0.00013 0.00022 -0.00003 0.00001 0.00027 -0.00032 -0.00006 2.66248 2.82792 2.82651 2.36504 2.36465 2.71736 2.71838 2.72541 2.94012 2.97129 2.87773 2.08221 2.97221 2.87875 2.08173 2.93357 2.07224 2.93460 2.07247 2.97341 2.08203 2.08455 2.08493 2.08199 2.67733 2.68019 2.64973 2.06143 2.66619 2.06197 2.65368 2.66967 2.06817 2.06600 1.66598 1.95237 2.16609 2.16472 1.78286 1.84522 1.98232 2.02792 1.91288 1.91126 1.78040 1.84619 1.98539 2.02991 1.91213 1.90883 1.75301 1.78821 1.90501 1.94401 2.00454 2.03283 1.75290 1.78798 1.90528 1.94520 2.00372 2.03258 1.77796 1.91483 1.97031 1.93962 1.97893 1.88144 1.77920 1.96998 1.91538 1.97753 1.94016 1.88099 2.18127 2.21086 1.89102 2.18280 2.21074 1.88965 2.08632 2.09483 2.10204 2.05520 2.13025 2.09756 2.08793 2.09842 2.09660 2.05627 2.06860 2.15831 2.11334 2.08408 2.08577 2.04952 2.10067 2.13299 1.02374 -0.98093 3.13712 -1.02654 0.97929 -3.13905 -3.12835 0.02253 0.01155 -3.12076 3.11693 -0.02579 -0.02297 3.11749 -0.61980 2.52562 2.51990 -0.61787 -0.00345 -2.13393 2.05385 2.12553 -0.00495 -2.10036 -2.06168 2.09102 -0.00438 -0.62544 1.25812 -2.66628 -2.62398 -0.74041 1.61837 1.48171 -2.91791 -0.55913 3.14113 -0.00995 -1.17913 1.95298 0.99919 -2.15188 0.63174 -1.25190 2.67247 2.63079 0.74716 -1.61166 -1.47729 2.92226 0.56345 -3.12457 0.01818 1.19706 -1.94338 -0.97973 2.16302 0.60891 -1.44737 2.73711 -1.25172 2.97519 0.87648 2.68639 0.63011 -1.46859 -0.60646 -2.73359 1.45130 1.25434 -0.87279 -2.97108 -2.68400 1.47206 -0.62623 -0.00159 2.12033 -2.04151 2.03681 -2.12445 -0.00311 -2.12384 -0.00192 2.11942 -3.14148 0.02012 -0.00373 -3.12532 3.13462 0.01653 -0.00311 -3.12120 -3.13945 0.00703 -0.01747 3.12901 0.00716 -3.13607 3.12528 -0.01795 -3.13984 0.00179 -0.00316 3.13846 -0.00409 3.13747 3.13913 -0.00249 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000481 0.000093 0.009819 0.002499 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.369587e-06 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 1 2 2 3 4 5 5 5 6 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 14 14 15 15 16 16 17 18 18 19 17 8 9 12 13 12 13 14 7 8 12 20 9 13 21 10 22 11 23 11 24 25 26 27 15 16 17 28 18 29 19 19 30 31 1.4094 1.4965 1.4958 1.2514 1.2512 1.4374 1.4382 1.4419 1.5566 1.5723 1.5229 1.1019 1.5728 1.5234 1.1016 1.5521 1.0966 1.5527 1.0967 1.5736 1.1017 1.103 1.1033 1.1017 1.4167 1.418 1.4021 1.0909 1.4107 1.0913 1.4042 1.413 1.0944 1.0931 -DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0005|-DE/DX = 0.0004|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0003|-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 = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001 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 8 12 12 13 7 7 7 8 8 12 6 6 6 9 9 13 2 2 2 6 6 10 2 2 2 7 7 11 8 8 8 11 11 24 9 9 9 10 10 26 3 3 5 4 4 5 5 5 15 14 14 17 14 14 18 1 1 15 16 16 19 17 17 18 2 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 9 13 14 14 8 12 20 12 20 20 9 13 21 13 21 21 6 10 22 10 22 22 7 11 23 11 23 23 11 24 25 24 25 25 10 26 27 26 27 27 5 6 6 5 7 7 15 16 16 17 28 28 18 29 29 15 19 19 19 30 30 18 31 31 95.4897 111.9288 124.0553 124.0156 102.1568 105.7147 113.5981 116.1318 109.6094 109.537 102.0028 105.7679 113.7895 116.2779 109.5391 109.3953 100.4332 102.4373 109.1169 111.3694 114.8689 116.5132 100.4209 102.4254 109.1312 111.4536 114.8202 116.4901 101.883 109.6974 112.9056 111.1316 113.3866 107.784 101.953 112.8815 109.7426 113.2993 111.1711 107.75 124.952 126.7224 108.324 125.0516 126.7066 108.2413 119.5253 119.9885 120.486 117.6956 122.063 120.2314 119.6318 120.2277 120.1263 117.8041 118.4947 123.7006 121.0625 119.4127 119.5247 117.4216 120.3665 122.2119 -DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 9 9 9 8 8 8 13 13 14 14 12 12 14 14 12 12 13 13 8 8 8 12 12 12 20 20 20 7 7 7 12 12 12 20 20 20 7 7 8 8 20 20 6 6 6 13 13 13 21 21 21 6 6 9 9 21 21 2 2 2 6 6 6 22 22 22 2 2 2 7 7 7 23 23 23 8 8 8 24 24 24 25 25 25 5 5 16 16 5 5 15 15 14 14 28 28 14 14 29 29 1 1 15 15 16 16 30 2 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 8 8 8 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 6 10 22 7 11 23 3 6 3 6 4 7 4 7 15 16 15 16 9 13 21 9 13 21 9 13 21 2 10 22 2 10 22 2 10 22 3 5 3 5 3 5 2 11 23 2 11 23 2 11 23 4 5 4 5 4 5 11 24 25 11 24 25 11 24 25 10 26 27 10 26 27 10 26 27 9 26 27 9 26 27 9 26 27 17 28 17 28 18 29 18 29 1 19 1 19 19 30 19 30 18 31 18 31 17 31 17 58.6421 -56.1937 179.7327 -58.8263 56.0919 -179.8612 -179.0389 1.3999 0.7634 -178.7978 178.6325 -1.6276 -1.1699 178.57 -35.6091 144.5424 144.1696 -35.6789 -0.2304 -122.2597 117.6353 121.6836 -0.3456 -120.4507 -118.1829 119.7878 -0.3172 -35.7923 72.0987 -152.6892 -150.2667 -42.3757 92.8364 84.9689 -167.1401 -31.928 179.8555 -0.5932 -67.7051 111.8461 57.0964 -123.3524 36.2083 -71.6905 153.0932 150.7156 42.8168 -92.3995 -84.6586 167.4426 32.2263 -179.0984 1.1672 68.5422 -111.1922 -56.1571 124.1085 34.8788 -82.9373 156.8342 -71.7055 170.4784 50.2499 153.8786 36.0625 -84.166 -34.7207 -156.603 83.1962 71.8734 -50.0089 -170.2098 -153.7177 84.4001 -35.8008 -0.1014 121.493 -116.9903 116.6804 -121.7252 -0.2085 -121.725 -0.1307 121.3861 -180.0315 1.1153 -0.1838 -179.0369 179.6258 0.9926 -0.2212 -178.8544 -179.8848 0.4008 -1.0097 179.2759 0.4382 -179.6743 179.0728 -1.0397 -179.9067 0.1097 -0.1942 179.8222 -0.2351 179.7482 179.8775 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX 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0.86137 1.02377 0.90567 1.30705 1.24808 1.39407 0.41789 0.38616 0.49424 1.13246 0.85925 0.95318 0.91543 1.12649 0.94484 1.32713 0.35162 0.15617 0.47060 1.13243 0.85920 0.97409 0.83443 1.26777 1.13215 1.01669 0.36249 0.23983 0.33810 1.13243 0.85920 0.97387 0.83473 1.29108 1.09467 1.03087 0.39230 0.20001 0.35090 1.15929 0.83085 0.82636 0.76233 0.97481 0.98429 1.10200 0.15149 0.10672 0.43654 1.17428 0.81397 0.72256 0.63257 0.86635 0.87459 0.90637 0.03638 0.08929 0.17036 1.17428 0.81397 0.72236 0.63592 0.87013 0.85254 0.92430 0.04420 0.03795 0.21322 1.17449 0.81396 0.74951 0.56540 0.78023 0.88852 0.86761 0.09608 0.15359 0.02523 1.17449 0.81396 0.74938 0.56695 0.82426 0.82257 0.88952 0.12858 0.10511 0.04246 1.17427 0.81420 0.72575 0.62927 0.93870 0.84855 0.88689 0.22919 0.08607 0.13955 1.17427 0.81419 0.72570 0.62965 0.93367 0.87186 0.86835 0.22596 0.11183 0.11657 1.17452 0.81387 0.79446 0.27435 0.91116 0.84146 0.74368 0.07737 0.09789 0.15256 1.17452 0.81388 0.79433 0.27300 0.89740 0.86195 0.73713 0.09241 0.08154 0.14966 1.17436 0.81408 0.76425 0.28769 0.79973 0.95613 0.82954 -0.11844 -0.19834 0.16743 1.17426 0.81407 0.74579 0.57470 0.90239 0.95167 0.80889 0.10309 0.20918 0.24076 1.17431 0.81407 0.74946 0.55477 0.93672 0.92444 0.78372 0.07366 0.14847 0.21278 1.17442 0.81393 0.78395 0.27070 0.86974 0.80898 0.85176 -0.03867 -0.03995 0.15936 1.17438 0.81410 0.75576 0.52012 0.91856 0.93077 0.77117 -0.03441 0.10521 0.22874 1.17431 0.81414 0.75043 0.54333 0.94744 0.89843 0.80203 0.17406 0.07080 0.23698 0.50699 0.20023 0.50692 0.19848 0.51916 0.21287 0.51918 0.21362 0.51385 0.23804 0.51504 0.24438 0.51569 0.24811 0.51384 0.23791 0.50117 0.18944 0.50774 0.20266 0.51666 0.24711 0.51234 0.22693 -1.5459 -1.3254 0.6909 2.1503 -112.6729 -115.3282 -104.3533 -7.4034 0.6830 -4.7828 -1.8881 -4.5434 6.4315 -7.4034 0.6830 -4.7828 69.9644 3.1748 -20.4596 -7.1018 -42.8976 17.4034 -11.2723 7.0869 4.3157 -7.9111 -5141.6050 -1170.1212 -473.9242 -99.3728 16.4507 -30.0791 -29.9128 -19.3799 12.3361 -933.5048 -863.4230 -261.4065 -13.1595 8.0125 13.5841 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 0 249.15310319999986 AuxInfo=1/0/N:18,19,16,10,11,15,17,14,8,9,6,7,12,13,1,5,3,4,2/E:(4,5)(9,10)(11,12)(13,14)(17,18)/CRV:1.3,2.3,3.3,6.3,7.3,8.3,13.3,14.3,17.1,18.1/rA:31FOO1O1NCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s6;s2s6;s2s7;s8;s9s10;s3s5s6;s4s5s7;s5;s14;s14;s1s15;s16;s17s18;s6;s7;s8;s9;s10;s10;s11;s11;s15;s16;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.962381 0.000000 4.816596 4.599018 0.000000 6.457963 4.605143 4.719736 0.000000 4.877089 4.280606 2.386051 2.387653 0.000000 6.769275 2.358778 2.482755 3.676132 2.400366 0.000000 7.206957 2.358394 3.675314 2.482879 2.400158 1.556584 0.000000 7.843550 1.496517 3.272207 4.609224 3.521703 1.572286 2.434300 0.000000 8.376896 1.495780 4.597212 3.281204 3.517884 2.432038 1.572775 2.214771 0.000000 7.679545 2.376787 3.568722 4.512602 3.508989 2.580611 3.021912 1.552108 2.428827 0.000000 8.067798 2.376506 4.486583 3.592191 3.504005 3.016183 2.582818 2.427149 1.552724 1.573586 0.000000 5.291369 3.721587 1.251392 3.579601 1.437439 1.522862 2.454818 2.626850 3.486658 2.987766 3.556438 0.000000 6.110917 3.724838 3.579443 1.251190 1.438218 2.456087 1.523376 3.494976 2.629785 3.572302 2.997195 2.383028 0.000000 3.693565 5.666700 2.966663 2.968441 1.441919 3.793241 3.792989 4.826625 4.822322 4.555383 4.549875 2.542974 2.543194 0.000000 2.407458 6.613985 2.927644 4.244956 2.469696 4.479169 4.815035 5.594224 5.974763 5.476916 5.753277 3.037086 3.740901 1.416664 0.000000 4.197172 6.323910 4.254547 2.948436 2.476652 4.814109 4.478274 5.655370 5.243228 5.080451 4.753728 3.747694 3.047029 1.418005 2.460885 0.000000 1.409385 7.931349 4.194674 5.167951 3.735396 5.859606 6.110931 6.908284 7.207823 6.629453 6.850175 4.406763 4.900774 2.412319 1.402124 2.787799 0.000000 3.694915 7.714596 5.208839 4.213094 3.764347 6.133102 5.873771 6.976345 6.646395 6.334489 6.075015 4.934252 4.426818 2.445209 2.834230 1.410739 2.407410 0.000000 2.417931 8.452984 5.208462 5.203077 4.282899 6.600439 6.598355 7.546707 7.539799 7.040786 7.033385 5.227117 5.223520 2.840985 2.474369 2.458380 1.404180 1.412960 0.000000 7.095674 2.805929 2.814291 4.403287 3.160573 1.101854 2.238353 2.202043 3.202790 3.518520 4.026765 2.157654 3.233515 4.486507 4.941137 5.636406 6.343075 6.904053 7.231031 0.000000 7.746785 2.801678 4.411480 2.806945 3.163845 2.240482 1.101575 3.202207 2.201358 4.030020 3.520015 3.238397 2.156081 4.489893 5.418229 5.187080 6.708957 6.544049 7.231874 2.442034 0.000000 8.291198 2.125311 3.512885 5.652394 4.352859 2.263789 3.401638 1.096586 3.220359 2.265197 3.412288 3.210334 4.494674 5.600306 6.177524 6.537019 7.492651 7.804037 8.248247 2.467763 4.023179 0.000000 9.215242 2.124943 5.642331 3.516596 4.347534 3.400991 2.263739 3.220734 1.096712 3.413169 2.265581 4.487422 3.209594 5.593566 6.811455 5.859541 8.002913 7.245495 8.236353 4.026386 2.467333 4.140059 0.000000 8.539558 2.807536 4.389205 5.539052 4.588635 3.528065 4.019329 2.185309 3.165495 1.101732 2.222612 3.988993 4.653352 5.562588 6.432467 6.019457 7.531152 7.210020 7.913810 4.340334 4.962451 2.493118 4.001322 0.000000 6.767092 3.347447 2.934269 4.516836 3.090137 2.792529 3.412236 2.226736 3.223776 1.103016 2.251827 2.595798 3.560020 3.882617 4.686364 4.432600 5.754845 5.577618 6.177660 3.756884 4.487432 2.810348 4.248522 1.781232 0.000000 7.434604 3.346434 4.482650 2.963233 3.078488 3.402440 2.793100 3.220013 2.227174 2.250934 1.103260 3.537081 2.603920 3.870005 5.173544 3.825226 6.141667 5.106979 6.162563 4.479119 3.759040 4.245375 2.811971 2.995382 2.447787 0.000000 9.060715 2.810313 5.512802 4.410093 4.582252 4.015750 3.529883 3.166646 2.186408 2.223089 1.101699 4.638259 3.995773 5.554378 6.784540 5.601304 7.821047 6.863319 7.901672 4.962527 4.341154 4.004139 2.493059 2.368660 2.994734 1.781018 0.000000 2.626521 6.506834 2.406378 4.762559 2.726495 4.224185 4.840409 5.400905 6.089983 5.533482 6.018435 2.800023 4.046407 2.199479 1.090875 3.461064 2.167069 3.924700 3.451162 4.474031 5.368988 5.827565 6.983522 6.467103 4.784098 5.619257 7.088227 0.000000 5.288347 5.943510 4.753930 2.416026 2.705531 4.804542 4.186792 5.490368 4.710629 4.801654 4.169613 4.027255 2.782358 2.181678 3.449117 1.091282 3.878980 2.174045 3.444283 5.720211 4.902101 6.467681 5.192160 5.709270 4.327107 3.144742 4.903050 4.367470 0.000000 4.584309 8.356519 6.211708 4.678531 4.642752 6.974471 6.565622 7.721809 7.188569 6.949408 6.528253 5.870005 5.099858 3.434666 3.928626 2.168954 3.404245 1.094413 2.172161 7.803293 7.228384 8.598574 7.685458 7.767744 6.238143 5.483316 7.194161 5.019110 2.496002 0.000000 2.645722 9.535755 6.193320 6.205827 5.375686 7.684352 7.687019 8.613235 8.612267 8.062689 8.059857 6.291570 6.296908 3.933790 3.453904 3.459580 2.172215 2.199539 1.093112 8.298580 8.306305 9.294040 9.292228 8.898055 7.167230 7.160455 8.891799 4.335489 4.361980 2.535119 0.000000 0.8848192 0.2335683 0.2091640 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= 209 209 209 209 209 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 9591 NPrTT= 49890 LenC2= 8641 LenP2D= 28943. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 6.91D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 209 209 209 209 209 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -919.474976210430 -919.261031819197 0.213944391234 -919.727402806779 -0.466370987583 -919.812291199228 -0.084888392448 -919.822717870762 -0.010426671534 -919.826546177393 -0.003828306631 -919.826780444312 -0.000234266919 -919.826799143567 -0.000018699255 -919.826802791064 -0.000003647497 -919.827076050015 -0.000273258951 -919.827076190365 -0.000000140350 -919.827076373574 -0.000000183209 -919.827076516933 -0.000000143359 -919.827076546410 -0.000000029478 -919.827076547397 -0.000000000987 -919.827076547499 -0.000000000102 -919.827076547504 -0.000000000005 -919.827076547532 -0.000000000027 -919.827076548 18 9.164196224373e+02 -5.051024504056e+03 1.764806374572e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754163. IVT= 158568 IEndB= 158568 NGot= 939524096 MDV= 674739014 LenX= 674739014 LenY= 674692777 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.08209285e-01 -5.21441490e-01 2.71806969e-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 9 8 8 8 7 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 0.037204684 0.046024111 -0.005297851 -0.027258530 0.003275471 -0.004992452 0.027948274 0.068604523 0.018640655 0.013787592 -0.073906537 -0.004897128 -0.000597037 0.000510036 0.001128953 -0.000134139 0.001233353 -0.006841070 -0.000080757 0.001252244 -0.006715719 0.002857359 0.000981672 0.000869182 0.002648114 -0.001475257 0.000461642 0.001778311 0.009906586 0.008940986 -0.000620280 -0.012134222 0.005176393 -0.024636450 -0.067353669 -0.021012132 -0.010656335 0.072102826 0.000233397 -0.014611043 0.001005025 -0.001806257 -0.001558617 0.006023032 -0.003296223 -0.008079291 -0.012740033 0.003399660 -0.024963573 -0.031805620 0.003712207 0.003420363 -0.007910825 0.002591985 0.004172596 -0.002185950 0.001255128 0.001619316 -0.001927755 0.005316887 0.001807625 -0.000169164 0.005630646 0.002305030 0.002807445 0.001136203 0.001649423 -0.003442717 0.000162866 -0.001091729 0.000275020 -0.001880737 0.002383700 0.001294773 -0.000670307 0.002322487 -0.001499218 -0.001192891 -0.000970776 0.000444646 -0.001845681 0.003159690 -0.002440467 0.001253334 0.001538074 0.002997341 -0.000403151 0.000482758 -0.001946696 0.000678589 0.004173163 0.002200025 0.000262884 0.073906537 0.017849542 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -919.842089638107 -919.842148381575 -0.000058743468 -919.842133086242 0.000015295333 -919.842150856275 -0.000017770034 -919.842151385617 -0.000000529341 -919.842151437474 -0.000000051858 -919.842151442191 -0.000000004716 -919.842151442602 -0.000000000412 -919.842151442611 -0.000000000009 -919.842151442623 -0.000000000012 -919.842151443 10 9.155690249817e+02 -5.024866283213e+03 1.752214993312e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754163. IVT= 158568 IEndB= 158568 NGot= 939524096 MDV= 674739014 LenX= 674739014 LenY= 674692777 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= 23005 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 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 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0.20321 0.57143 -0.20270 -0.37443 -0.13753 0.02979 0.30861 -0.90738 0.23874 -0.02820 -0.20756 0.59569 0.27951 -0.95533 -0.41775 -0.43930 0.36888 0.30688 -0.21292 0.21822 0.08145 -0.29441 0.15904 1.61498 -0.07627 1.99424 -1.33848 -0.74802 -0.30615 -0.58880 -2.86862 -1.26183 0.41985 0.64092 -0.03113 -1.72612 -1.43038 0.03350 -0.21110 -0.05972 -0.11149 -0.06050 -0.10346 0.02444 -0.01584 -0.08192 0.01988 -0.16063 -0.01257 0.00212 -0.02901 -0.02506 0.00048 0.01137 -0.00194 -0.06413 -0.04652 0.00402 -0.00983 0.00061 -0.02437 1 F 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 N 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 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 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 1 F 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 N 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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13099 0.86132 1.02610 0.91727 1.27766 1.25106 1.38693 0.42998 0.42242 0.50007 1.13254 0.85917 0.95824 0.93049 1.10014 0.94596 1.32016 0.35191 0.18296 0.46879 1.13253 0.85912 0.97827 0.85698 1.26555 1.09973 1.00855 0.37818 0.25766 0.34673 1.13253 0.85912 0.97826 0.85631 1.28921 1.05600 1.02863 0.40283 0.22201 0.35791 1.15927 0.83086 0.82682 0.75594 0.98200 0.98710 1.09829 0.15028 0.10064 0.42372 1.17428 0.81398 0.72338 0.62802 0.86084 0.88304 0.90310 0.03244 0.10110 0.15577 1.17429 0.81398 0.72320 0.63234 0.86538 0.85165 0.92933 0.04458 0.03524 0.21174 1.17453 0.81395 0.74844 0.57633 0.76764 0.89065 0.86044 0.09160 0.15865 0.02953 1.17453 0.81395 0.74818 0.57958 0.80861 0.82195 0.88795 0.12078 0.11208 0.04764 1.17429 0.81421 0.72564 0.63380 0.93684 0.83928 0.88658 0.22487 0.08732 0.13735 1.17429 0.81421 0.72559 0.63367 0.93037 0.86901 0.86224 0.21826 0.12099 0.10937 1.17459 0.81390 0.79458 0.29404 0.90162 0.82903 0.73437 0.09243 0.09198 0.16381 1.17459 0.81391 0.79455 0.29136 0.88907 0.84792 0.72741 0.11238 0.07468 0.16114 1.17436 0.81411 0.76289 0.30147 0.79887 0.93845 0.84056 -0.13928 -0.15011 0.12138 1.17430 0.81407 0.74960 0.56580 0.89660 0.93221 0.81769 0.09525 0.20833 0.23525 1.17435 0.81408 0.75259 0.55178 0.93313 0.90173 0.79032 0.09692 0.14551 0.20357 1.17453 0.81395 0.78106 0.32571 0.83848 0.79803 0.84951 -0.04112 -0.02130 0.13436 1.17441 0.81414 0.75618 0.52723 0.90815 0.90771 0.79001 -0.04230 0.12767 0.21874 1.17435 0.81415 0.75143 0.55781 0.94810 0.87735 0.80474 0.15898 0.08714 0.21478 0.51026 0.19304 0.51020 0.19078 0.51791 0.21884 0.51788 0.21932 0.51412 0.24044 0.51313 0.24637 0.51390 0.25598 0.51414 0.23968 0.50418 0.19593 0.51126 0.21610 0.51431 0.24845 0.50902 0.22956 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 F O O O N 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 -0.203800 -0.250364 -0.183292 -0.182824 -0.314936 -0.275946 -0.281731 -0.111778 -0.115252 -0.460177 -0.457997 0.109664 0.112985 0.537298 -0.489112 -0.363977 0.346787 -0.181929 -0.388819 0.296702 0.299023 0.263250 0.262801 0.245432 0.240503 0.230122 0.246176 0.299888 0.272638 0.237239 0.261426 0.00000 -6.18605292e-01 -6.21320435e-01 4.84481753e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5723 -1.5792 1.2314 2.5461 -114.1715 -116.6444 -104.5167 -8.0714 2.3381 -6.9702 -2.3940 -4.8669 7.2608 -8.0714 2.3381 -6.9702 64.0313 0.0853 -13.0585 -10.0425 -47.2448 25.9979 -9.6692 7.0448 10.9387 -8.9496 -5242.7854 -1156.2854 -532.8915 -126.3862 77.6281 -29.1958 -28.7537 -0.5092 20.3024 -940.6308 -868.7152 -265.9700 -5.4462 18.5899 3.4885 0 -919.8421514 6.317E-9 1.762E-4 -1.7798475,-3.6184066,5.3982541,-6.0009137,1.738302,-5.1822021 C01 [X(C14H12F1N1O3)] -0.6186053 -0.6213204 0.4844818 @ -0.000206944 -0.000206287 0.000064927 -0.000173494 0.000016124 -0.000041133 0.000040368 0.000466545 0.000231770 0.000065133 -0.000412841 -0.000232558 0.000300150 -0.000043165 -0.000118074 -0.000027437 -0.000194184 0.000083470 0.000022718 0.000216809 0.000065185 -0.000082739 -0.000197045 -0.000256758 -0.000056028 0.000231880 -0.000084909 -0.000049641 -0.000024480 0.000203238 0.000054786 -0.000064505 0.000142502 -0.000287559 -0.000315995 -0.000465006 -0.000289480 0.000415757 0.000385875 -0.000184324 0.000104217 0.000009294 0.000064558 -0.000234461 0.000074550 -0.000027814 -0.000275555 0.000060733 0.000450916 0.000520385 -0.000167021 0.000226888 0.000157340 -0.000011181 -0.000320807 -0.000259840 0.000072310 0.000027933 -0.000009486 -0.000006497 0.000025807 0.000065459 -0.000040086 0.000065178 0.000018852 0.000058989 0.000065073 -0.000041315 0.000024669 -0.000023011 -0.000027143 0.000012084 0.000061323 0.000014614 -0.000025914 0.000031317 -0.000003305 -0.000043719 -0.000051936 0.000030004 0.000003121 0.000066923 -0.000018816 0.000012758 0.000057975 0.000078310 -0.000019997 0.000034492 -0.000007456 -0.000005092 0.000119677 -0.000000418 0.000012471 249.15310319999986 AuxInfo=1/0/N:18,19,16,10,11,15,17,14,8,9,6,7,12,13,1,5,3,4,2/E:(4,5)(9,10)(11,12)(13,14)(17,18)/CRV:1.3,2.3,3.3,6.3,7.3,8.3,13.3,14.3,17.1,18.1/rA:31FOO1O1NCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s6;s2s6;s2s7;s8;s9s10;s3s5s6;s4s5s7;s5;s14;s14;s1s15;s16;s17s18;s6;s7;s8;s9;s10;s10;s11;s11;s15;s16;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000207733 EM64L-G09RevD.01 13-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C14H12FNO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 249.15310319999986 0 1 AuxInfo=1/0/N:18,19,16,10,11,15,17,14,8,9,6,7,12,13,1,5,3,4,2/E:(4,5)(9,10)(11,12)(13,14)(17,18)/CRV:1.3,2.3,3.3,6.3,7.3,8.3,13.3,14.3,17.1,18.1/rA:31FOO1O1NCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s6;s2s6;s2s7;s8;s9s10;s3s5s6;s4s5s7;s5;s14;s14;s1s15;s16;s17s18;s6;s7;s8;s9;s10;s10;s11;s11;s15;s16;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12760.inp" -scrdir="/scratch/" chk=000207733-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 000207733 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 19 16 16 16 14 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 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000532 0.000177 0.090241 0.026832 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.173268e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1437.2400953051 214 504 214 68 68 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 31 31 31 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 0 249.15310319999986 AuxInfo=1/0/N:18,19,16,10,11,15,17,14,8,9,6,7,12,13,1,5,3,4,2/E:(4,5)(9,10)(11,12)(13,14)(17,18)/CRV:1.3,2.3,3.3,6.3,7.3,8.3,13.3,14.3,17.1,18.1/rA:31FOO1O1NCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s6;s2s6;s2s7;s8;s9s10;s3s5s6;s4s5s7;s5;s14;s14;s1s15;s16;s17s18;s6;s7;s8;s9;s10;s10;s11;s11;s15;s16;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.962381 0.000000 4.816597 4.599018 0.000000 6.457964 4.605143 4.719737 0.000000 4.877089 4.280606 2.386051 2.387653 0.000000 6.769275 2.358778 2.482755 3.676132 2.400366 0.000000 7.206957 2.358394 3.675314 2.482879 2.400158 1.556583 0.000000 7.843549 1.496518 3.272206 4.609224 3.521703 1.572286 2.434300 0.000000 8.376896 1.495779 4.597212 3.281204 3.517884 2.432038 1.572775 2.214772 0.000000 7.679545 2.376787 3.568722 4.512603 3.508990 2.580611 3.021912 1.552108 2.428828 0.000000 8.067798 2.376506 4.486584 3.592191 3.504005 3.016183 2.582818 2.427149 1.552725 1.573587 0.000000 5.291369 3.721587 1.251392 3.579601 1.437438 1.522863 2.454818 2.626850 3.486658 2.987766 3.556438 0.000000 6.110917 3.724838 3.579443 1.251191 1.438218 2.456087 1.523375 3.494976 2.629786 3.572302 2.997195 2.383027 0.000000 3.693565 5.666699 2.966663 2.968441 1.441918 3.793241 3.792989 4.826625 4.822322 4.555383 4.549874 2.542973 2.543194 0.000000 2.407458 6.613984 2.927645 4.244956 2.469695 4.479169 4.815034 5.594223 5.974763 5.476916 5.753276 3.037085 3.740900 1.416663 0.000000 4.197172 6.323910 4.254547 2.948436 2.476652 4.814109 4.478273 5.655370 5.243228 5.080451 4.753728 3.747694 3.047028 1.418006 2.460884 0.000000 1.409386 7.931348 4.194675 5.167952 3.735396 5.859606 6.110931 6.908283 7.207823 6.629453 6.850174 4.406762 4.900774 2.412319 1.402124 2.787799 0.000000 3.694915 7.714596 5.208840 4.213094 3.764347 6.133102 5.873770 6.976345 6.646395 6.334489 6.075015 4.934252 4.426818 2.445209 2.834230 1.410739 2.407410 0.000000 2.417931 8.452984 5.208463 5.203078 4.282900 6.600439 6.598354 7.546707 7.539799 7.040786 7.033385 5.227117 5.223520 2.840985 2.474369 2.458380 1.404180 1.412960 0.000000 7.095674 2.805929 2.814291 4.403288 3.160573 1.101854 2.238354 2.202043 3.202790 3.518520 4.026766 2.157655 3.233515 4.486506 4.941137 5.636406 6.343075 6.904053 7.231032 0.000000 7.746785 2.801678 4.411480 2.806945 3.163846 2.240482 1.101575 3.202207 2.201358 4.030020 3.520015 3.238398 2.156081 4.489892 5.418228 5.187079 6.708957 6.544048 7.231874 2.442034 0.000000 8.291198 2.125310 3.512885 5.652394 4.352859 2.263788 3.401637 1.096585 3.220359 2.265196 3.412289 3.210334 4.494674 5.600306 6.177523 6.537019 7.492651 7.804036 8.248247 2.467763 4.023179 0.000000 9.215242 2.124943 5.642331 3.516596 4.347534 3.400990 2.263739 3.220734 1.096712 3.413169 2.265581 4.487423 3.209595 5.593566 6.811455 5.859541 8.002913 7.245495 8.236353 4.026387 2.467333 4.140058 0.000000 8.539557 2.807536 4.389205 5.539052 4.588635 3.528065 4.019329 2.185309 3.165495 1.101731 2.222612 3.988993 4.653352 5.562588 6.432466 6.019457 7.531151 7.210020 7.913810 4.340334 4.962451 2.493117 4.001322 0.000000 6.767092 3.347446 2.934269 4.516836 3.090136 2.792528 3.412235 2.226735 3.223776 1.103015 2.251827 2.595797 3.560020 3.882617 4.686363 4.432600 5.754845 5.577618 6.177659 3.756884 4.487431 2.810348 4.248522 1.781232 0.000000 7.434604 3.346434 4.482650 2.963233 3.078488 3.402439 2.793099 3.220013 2.227174 2.250935 1.103259 3.537081 2.603920 3.870004 5.173543 3.825226 6.141667 5.106978 6.162563 4.479119 3.759039 4.245375 2.811971 2.995382 2.447787 0.000000 9.060714 2.810313 5.512802 4.410093 4.582251 4.015750 3.529882 3.166646 2.186408 2.223089 1.101699 4.638259 3.995773 5.554378 6.784539 5.601303 7.821046 6.863319 7.901672 4.962527 4.341154 4.004139 2.493059 2.368661 2.994734 1.781018 0.000000 2.626520 6.506834 2.406378 4.762559 2.726495 4.224185 4.840408 5.400905 6.089983 5.533482 6.018435 2.800023 4.046407 2.199478 1.090875 3.461064 2.167069 3.924699 3.451162 4.474032 5.368989 5.827565 6.983522 6.467103 4.784098 5.619257 7.088227 0.000000 5.288347 5.943510 4.753930 2.416026 2.705531 4.804542 4.186791 5.490368 4.710629 4.801654 4.169612 4.027254 2.782358 2.181679 3.449116 1.091282 3.878980 2.174045 3.444283 5.720212 4.902101 6.467681 5.192160 5.709270 4.327107 3.144741 4.903049 4.367469 0.000000 4.584309 8.356519 6.211708 4.678531 4.642752 6.974471 6.565622 7.721808 7.188569 6.949408 6.528253 5.870005 5.099858 3.434666 3.928625 2.168954 3.404244 1.094413 2.172161 7.803293 7.228384 8.598574 7.685458 7.767744 6.238143 5.483316 7.194161 5.019109 2.496003 0.000000 2.645722 9.535755 6.193320 6.205828 5.375687 7.684352 7.687019 8.613235 8.612268 8.062689 8.059857 6.291570 6.296908 3.933791 3.453905 3.459581 2.172215 2.199539 1.093112 8.298581 8.306305 9.294040 9.292228 8.898055 7.167230 7.160455 8.891799 4.335489 4.361980 2.535119 0.000000 C14H12FNO3 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 0 249.15310319999986 AuxInfo=1/0/N:18,19,16,10,11,15,17,14,8,9,6,7,12,13,1,5,3,4,2/E:(4,5)(9,10)(11,12)(13,14)(17,18)/CRV:1.3,2.3,3.3,6.3,7.3,8.3,13.3,14.3,17.1,18.1/rA:31FOO1O1NCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s6;s2s6;s2s7;s8;s9s10;s3s5s6;s4s5s7;s5;s14;s14;s1s15;s16;s17s18;s6;s7;s8;s9;s10;s10;s11;s11;s15;s16;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8848191 0.2335683 0.2091640 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= 9591 NPrTT= 49890 LenC2= 8641 LenP2D= 28943. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 6.91D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 209 209 209 209 209 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -919.485660810851 -919.150438081681 0.335222729170 -919.630261411943 -0.479823330263 -919.831069929920 -0.200808517977 -919.837448159163 -0.006378229243 -919.841679847589 -0.004231688426 -919.841948814302 -0.000268966713 -919.841990992162 -0.000042177860 -919.842005736125 -0.000014743962 -919.842117803816 -0.000112067692 -919.842117288559 0.000000515257 -919.842118245751 -0.000000957191 -919.842118300115 -0.000000054364 -919.842118362498 -0.000000062383 -919.842118367871 -0.000000005373 -919.842118368187 -0.000000000316 -919.842118368206 -0.000000000019 -919.842118368214 -0.000000000008 -919.842118368 18 9.155691967094e+02 -5.024866390051e+03 1.752214979668e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754515. IVT= 158920 IEndB= 158920 NGot= 939524096 MDV= 674738662 LenX= 674738662 LenY= 674692425 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= 23005 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523568 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269604878. 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.03D-14 1.04D-09 XBig12= 3.41D+02 9.69D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.03D-14 1.04D-09 XBig12= 1.42D+02 2.23D+00. 93 vectors produced by pass 2 Test12= 1.03D-14 1.04D-09 XBig12= 7.75D-01 7.75D-02. 93 vectors produced by pass 3 Test12= 1.03D-14 1.04D-09 XBig12= 3.46D-04 1.84D-03. 78 vectors produced by pass 4 Test12= 1.03D-14 1.04D-09 XBig12= 6.12D-08 1.93D-05. 11 vectors produced by pass 5 Test12= 1.03D-14 1.04D-09 XBig12= 7.06D-12 2.53D-07. 3 vectors produced by pass 6 Test12= 1.03D-14 1.04D-09 XBig12= 2.08D-15 4.32D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 464 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 155.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 205.889 -1.527 157.049 -10.752 5.252 104.454 342.346 11.340 361.043 -30.498 4.479 177.146 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2393.300S 2017-11-13T07:48:07.000+01:00 -24.27820 -18.78421 -18.78106 -18.78099 -14.08538 -10.04120 -10.04107 -10.00075 -9.97860 -9.97657 -9.97608 -9.94616 -9.94607 -9.93085 -9.92958 -9.92877 -9.92607 -9.91942 -9.91827 -1.10667 -1.00315 -0.98538 -0.96952 -0.90259 -0.80812 -0.77083 -0.72247 -0.70814 -0.70176 -0.69480 -0.62966 -0.61209 -0.58739 -0.56204 -0.55011 -0.53685 -0.52399 -0.50265 -0.47971 -0.46220 -0.45895 -0.44746 -0.43646 -0.41957 -0.41527 -0.41409 -0.40636 -0.39903 -0.39647 -0.38424 -0.38011 -0.37118 -0.36287 -0.35721 -0.35247 -0.34876 -0.33413 -0.32760 -0.32578 -0.31834 -0.30118 -0.29501 -0.28579 -0.25588 -0.24113 -0.23399 -0.23091 -0.22917 -0.09326 -0.07771 -0.05245 -0.02778 0.03069 0.03942 0.04825 0.06625 0.07535 0.08317 0.09283 0.09514 0.10106 0.11116 0.12011 0.12500 0.12712 0.13388 0.13674 0.14219 0.14847 0.15250 0.16850 0.17468 0.17898 0.19146 0.19733 0.20268 0.21566 0.22398 0.23131 0.23707 0.24843 0.25171 0.25748 0.26325 0.26694 0.27189 0.27650 0.28499 0.28733 0.29984 0.31899 0.32638 0.33429 0.33759 0.34179 0.35044 0.35617 0.35999 0.36501 0.36950 0.37857 0.38244 0.38640 0.39409 0.39590 0.39806 0.40926 0.41415 0.42118 0.42325 0.44094 0.44396 0.46839 0.47378 0.47941 0.49996 0.50740 0.51423 0.52479 0.52609 0.54015 0.57207 0.57865 0.58728 0.60521 0.63043 0.63830 0.64396 0.65081 0.66462 0.69043 0.69309 0.75993 0.77852 0.79264 0.80975 0.83315 0.84260 0.86771 0.88164 0.88368 0.90169 0.91292 0.93033 0.94253 0.95074 0.95580 0.97275 0.97770 0.98813 0.99922 1.01649 1.03113 1.05508 1.06627 1.08202 1.09259 1.09431 1.10799 1.13273 1.15965 1.18888 1.23584 1.24419 1.27266 1.29316 1.30243 1.39325 1.42990 1.48742 1.54366 1.66580 1.73355 1.74638 1.92615 22.25141 22.36998 22.44568 22.49735 22.50155 22.54207 22.58392 22.58998 22.61247 22.61382 22.64136 22.65558 22.67287 22.74857 31.49810 41.51102 41.53155 41.54875 52.98582 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 F O O O N 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 -0.203798 -0.250417 -0.183285 -0.182820 -0.314884 -0.275856 -0.281876 -0.111751 -0.115129 -0.460216 -0.457959 0.109602 0.112981 0.537305 -0.489180 -0.363966 0.346785 -0.181949 -0.388783 0.296688 0.299043 0.263261 0.262802 0.245418 0.240509 0.230102 0.246140 0.299920 0.272650 0.237247 0.261417 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 F O O O N C C C C C C C C C C C C C C -0.203798 -0.250417 -0.183285 -0.182820 -0.314884 0.020831 0.017167 0.151510 0.147673 0.025712 0.018283 0.109602 0.112981 0.537305 -0.189260 -0.091316 0.346785 0.055298 -0.127366 0.00000 6.29613008e-01 6.45028391e-01 4.36928934e-01 2.05889260e+02 -1.52698467e+00 1.57048910e+02 -1.07524698e+01 5.25205009e+00 1.04454450e+02 -7.5933 -4.7371 0.0007 0.0008 0.0009 7.2763 31.5106 39.3508 68.0185 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.4938 39.3096 67.9921 93.8592 144.9215 153.1744 190.4593 224.9102 257.6028 284.0434 291.0013 331.0330 367.9922 425.6245 444.0590 462.1626 475.3650 503.4538 527.3320 571.0694 584.1082 599.0255 642.5905 651.1592 678.1189 712.7002 721.8121 763.1069 783.8127 785.5090 801.8446 820.2663 829.8648 862.5873 867.7270 890.9303 898.8193 919.4339 948.5642 969.6292 987.7019 990.9913 997.5910 1010.0863 1025.5229 1051.0522 1058.1723 1087.7169 1112.8075 1129.3764 1142.0824 1167.9454 1179.7791 1188.6170 1196.3312 1201.4469 1216.3088 1228.5293 1255.0272 1262.6198 1274.4256 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