Gaussian 09 GINC-KIMIK2070 CBGUSER 000229964 EM64L-G09RevD.01 4-Jan-2018 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 348.22769999999974 0 1 AuxInfo=1/0/N:18,19,20,21,14,15,16,17,27,24,25,26,9,10,11,12,22,23,13,6,5,8,7,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(13,14)(15,16)(24,25)(26,27)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,24.1,25.1,26.1,27.1/rA:39O1O1O1O1N2NNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;s1s2;s3s4;;s9;s9;s10;s5s11s12;s9;s10;s11;s12;s14;s15;s16s18;s17s19;s6;s7s22;s22;s23;s8s25;s24s26;s14;s15;s16;s17;s18;s19;s20;s21;s6;s24;s25;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10000.inp" -scrdir="/scratch/" chk=000229964.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 000229964 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 16 16 16 16 14 14 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 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 0 0 0 0 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 3 4 5 5 6 6 7 8 9 9 9 10 10 11 11 12 12 14 14 15 15 16 16 17 17 18 18 19 19 20 21 22 22 23 24 24 25 25 26 27 7 7 8 8 6 13 22 36 23 26 10 11 14 12 15 13 16 13 17 18 28 19 29 20 30 21 31 20 32 21 33 34 35 23 24 25 27 37 26 38 27 39 1.2152 1.2371 1.2203 1.2199 1.3784 1.3028 1.38 1.0586 1.4532 1.4689 1.4744 1.433 1.3831 1.4346 1.3835 1.4931 1.3828 1.491 1.3842 1.4108 1.0878 1.4098 1.088 1.4106 1.0897 1.4096 1.0955 1.3921 1.0905 1.3922 1.0908 1.09 1.0909 1.4363 1.4351 1.4136 1.3689 1.0964 1.3862 1.106 1.4269 1.0988 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 5 5 22 1 1 2 3 3 4 10 10 11 9 9 12 9 9 13 10 10 13 5 5 11 9 9 18 10 10 19 11 11 20 12 12 21 14 14 20 15 15 21 16 16 18 17 17 19 6 6 23 7 7 22 22 22 27 23 23 26 8 8 25 24 24 26 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 13 22 36 36 2 23 23 4 26 26 11 14 14 12 15 15 13 16 16 13 17 17 11 12 12 18 28 28 19 29 29 20 30 30 21 31 31 20 32 32 21 33 33 18 34 34 19 35 35 23 24 24 22 25 25 27 37 37 26 38 38 25 27 27 26 39 39 120.2041 118.9025 121.2865 119.811 123.1752 118.8321 117.9927 125.0186 117.4475 117.5339 108.3587 131.2223 120.419 108.4783 130.716 120.8057 108.7112 121.0357 130.2531 108.6275 120.2968 131.0757 120.2244 133.9512 105.8244 118.355 121.301 120.344 118.3851 121.245 120.3699 118.1388 121.1155 120.7457 118.6463 122.1189 119.2348 121.1039 119.0263 119.8699 120.9549 119.147 119.8982 120.9476 119.0775 119.9749 120.9113 118.9948 120.094 119.8462 121.8249 118.3289 123.4762 116.9192 119.6047 121.1806 118.2726 120.5469 120.3377 119.2753 120.387 120.2558 119.1273 120.6169 119.9312 121.5393 118.5295 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 6 6 5 5 36 36 1 1 2 2 3 3 4 4 11 11 14 14 10 10 14 14 10 10 11 11 9 9 15 15 9 9 12 12 9 9 16 16 9 9 13 13 10 10 17 17 10 10 13 13 9 9 28 28 10 10 29 29 11 11 30 30 12 12 31 31 14 14 32 32 15 15 33 33 6 6 24 24 6 6 23 23 7 7 22 22 22 22 37 37 23 23 38 38 8 8 25 25 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 6 6 13 13 22 22 22 22 23 23 23 23 26 26 26 26 10 10 10 10 11 11 11 11 14 14 14 14 12 12 12 12 15 15 15 15 13 13 13 13 16 16 16 16 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 26 26 26 26 27 27 27 27 22 36 11 12 23 24 23 24 22 25 22 25 25 27 25 27 12 15 12 15 13 16 13 16 18 28 18 28 13 17 13 17 19 29 19 29 5 12 5 12 20 30 20 30 5 11 5 11 21 31 21 31 20 32 20 32 21 33 21 33 18 34 18 34 19 35 19 35 16 34 16 34 17 35 17 35 7 25 7 25 27 37 27 37 26 38 26 38 26 39 26 39 8 27 8 27 24 39 24 39 179.9778 -0.0061 -179.999 -0.0089 180.0 0.0015 -0.0159 179.9857 -179.9951 0.0066 0.0049 -179.9935 -179.9524 0.0462 0.046 -179.9554 0.0007 179.9978 -179.995 0.002 0.0033 -179.9935 179.9996 0.0028 179.9933 -0.0077 -0.002 179.997 -0.0045 179.9948 179.9982 -0.0026 -179.9951 0.0067 0.0016 -179.9966 179.9867 -0.0059 -0.0169 179.9905 -0.0015 179.9988 -179.9975 0.0028 -179.9848 0.0063 0.0161 -179.9928 0.002 180.0 -179.9989 -0.001 0.0001 -179.9995 -179.999 0.0015 -0.0002 -179.9996 179.9981 -0.0014 -0.0005 179.9992 179.9992 -0.0011 -0.0006 179.9981 -179.9986 0.0001 0.0012 -179.9985 -179.9992 0.0011 -0.0004 -179.999 179.9991 0.0004 0.0047 -179.997 -179.9968 0.0015 179.9972 -0.0021 -0.0012 179.9994 -179.9996 -0.0003 0.002 -179.9987 -0.0025 179.9943 179.9969 -0.0064 179.9928 -0.0058 -0.0065 179.995 -179.9925 0.0106 0.006 -179.9908 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 219 234 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 39 39 39 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= 17391 NPrTT= 91554 LenC2= 13841 LenP2D= 43449. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 1.21D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 219 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00781 0.00988 0.01069 0.01482 0.01521 0.01527 0.01582 0.01610 0.01620 0.01672 0.01703 0.01727 0.01765 0.01804 0.01813 0.01927 0.01951 0.02023 0.02032 0.02035 0.02074 0.02078 0.02080 0.02085 0.02087 0.02126 0.02131 0.02137 0.02177 0.02180 0.02192 0.02197 0.02233 0.02976 0.08916 0.09753 0.12328 0.15893 0.15997 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16004 0.16013 0.16110 0.17798 0.21962 0.22001 0.22355 0.22550 0.22606 0.22689 0.23007 0.24486 0.24511 0.24553 0.24931 0.24993 0.25000 0.25000 0.25000 0.25002 0.25051 0.26529 0.29285 0.31630 0.31851 0.33033 0.33832 0.34090 0.34112 0.34693 0.34721 0.34761 0.34769 0.34816 0.34870 0.35054 0.35114 0.36080 0.36365 0.36577 0.38339 0.38377 0.38847 0.40325 0.41272 0.41332 0.42532 0.42724 0.43171 0.45384 0.45814 0.46691 0.46824 0.47139 0.47520 0.48135 0.48668 0.48940 0.49990 0.57005 0.63170 0.75320 0.86596 0.93045 0.95278 0.97628 RFO step: Lambda=-9.69828785D-07. 1 2 0.00061907 0.00000022 0.00000341 0.00000341 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 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 2.43026 2.48774 2.44529 2.44163 2.60275 2.51228 2.61007 1.95860 2.76354 2.78822 2.79301 2.69691 2.65900 2.71961 2.65531 2.80482 2.65851 2.82656 2.67222 2.67974 2.06999 2.67836 2.06951 2.67645 2.06742 2.67849 2.06569 2.67996 2.07022 2.67246 2.06983 2.06960 2.06880 2.73044 2.70793 2.66929 2.63029 2.06193 2.64296 2.06526 2.69007 2.06547 2.07908 2.08890 2.18249 2.01179 2.12998 2.08725 2.06595 2.16843 2.05161 2.06314 1.88626 2.29608 2.10084 1.90320 2.26941 2.11058 1.89966 2.11537 2.26816 1.87391 2.08816 2.32112 2.07403 2.34740 1.86176 2.06940 2.11633 2.09746 2.07611 2.10827 2.09881 2.06580 2.10287 2.11451 2.07882 2.15946 2.04491 2.10993 2.08815 2.08510 2.10319 2.09183 2.08817 2.10503 2.09124 2.08692 2.10952 2.08176 2.09191 2.12561 2.10398 2.05359 2.13582 2.03465 2.11271 2.11658 2.04699 2.11962 2.07760 2.09437 2.11122 2.07901 2.08390 2.12027 2.08562 2.12081 2.07676 -3.13767 0.00335 3.14117 0.00168 -3.14060 0.00170 0.00151 -3.13938 3.13881 -0.00283 -0.00216 3.13938 3.14134 -0.00016 -0.00071 3.14098 -0.00019 3.14077 -3.14139 -0.00043 -0.00036 -3.14134 3.14090 -0.00008 3.14107 -0.00040 -0.00009 -3.14156 0.00065 -3.14141 -3.14038 0.00074 -3.14132 0.00000 -0.00042 3.14090 -3.13928 0.00075 0.00163 -3.14153 0.00010 -3.14140 -3.14073 0.00095 3.13881 -0.00085 -0.00222 3.14130 -0.00050 3.14086 3.14048 -0.00135 0.00025 -3.14151 -3.14147 -0.00004 -0.00013 3.14147 -3.14146 0.00015 0.00005 -3.14144 3.14156 0.00007 -0.00005 3.14149 -3.14142 0.00011 -0.00023 3.14126 3.14152 -0.00017 0.00037 -3.14116 -3.14123 0.00042 0.00151 -3.14002 -3.14077 0.00088 3.14013 -0.00074 -0.00079 3.14153 3.14138 -0.00053 -0.00026 3.14101 0.00008 -3.14129 3.14092 -0.00045 3.14120 -0.00049 -0.00007 3.14143 -3.14110 0.00027 0.00058 -3.14123 -0.00021 0.00050 0.00001 -0.00008 0.00008 0.00001 0.00003 0.00002 -0.00036 -0.00016 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00005 0.00003 -0.00003 -0.00005 -0.00001 -0.00007 0.00004 0.00004 0.00001 0.00007 0.00011 0.00001 -0.00011 -0.00001 -0.00002 0.00003 0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00005 0.00007 -0.00002 0.00007 -0.00005 -0.00002 0.00001 -0.00001 0.00000 0.00005 -0.00003 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00003 0.00003 -0.00003 -0.00003 -0.00002 -0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00008 0.00000 -0.00005 0.00005 0.00002 -0.00007 0.00005 -0.00034 0.00021 0.00013 0.00004 0.00033 -0.00037 0.00002 -0.00009 0.00006 0.00043 -0.00033 -0.00010 0.00017 0.00008 -0.00025 0.00003 0.00015 -0.00018 0.00016 -0.00006 0.00007 0.00000 0.00009 0.00018 0.00029 0.00038 0.00058 0.00069 -0.00041 -0.00030 -0.00001 0.00000 -0.00013 -0.00013 0.00000 0.00001 -0.00002 -0.00002 -0.00003 -0.00002 -0.00001 0.00000 0.00002 0.00002 -0.00001 0.00000 0.00003 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00004 -0.00002 0.00004 0.00001 0.00000 0.00002 0.00000 0.00002 -0.00004 0.00004 -0.00002 -0.00001 -0.00001 -0.00003 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00032 0.00021 0.00024 0.00013 -0.00017 -0.00012 -0.00009 -0.00003 -0.00018 -0.00012 -0.00008 -0.00002 0.00001 0.00003 -0.00006 -0.00003 0.00000 -0.00001 -0.00007 -0.00007 0.00004 0.00002 0.00005 0.00002 -0.00009 0.00113 0.00026 0.00008 0.00008 0.00001 -0.00014 0.00037 -0.00193 -0.00123 0.00002 0.00000 -0.00005 0.00003 -0.00008 0.00000 -0.00003 -0.00007 -0.00004 -0.00002 -0.00001 0.00002 -0.00002 -0.00005 0.00000 -0.00002 -0.00004 -0.00002 -0.00001 -0.00007 -0.00001 -0.00001 -0.00001 0.00036 0.00005 0.00014 -0.00028 -0.00002 -0.00012 0.00010 0.00036 0.00003 0.00023 0.00029 0.00057 -0.00085 -0.00039 0.00036 0.00003 -0.00016 0.00002 0.00014 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00002 0.00001 0.00001 -0.00002 0.00002 0.00000 -0.00002 -0.00005 0.00005 0.00001 -0.00002 -0.00002 0.00004 -0.00004 0.00000 0.00003 -0.00001 -0.00006 0.00008 -0.00002 -0.00006 0.00008 0.00002 0.00005 -0.00007 0.00003 0.00002 -0.00004 0.00000 0.00008 -0.00008 0.00001 0.00001 -0.00002 -0.00043 0.00033 0.00010 0.00030 0.00014 -0.00044 0.00005 -0.00004 -0.00001 0.00049 -0.00025 -0.00024 0.00023 0.00013 -0.00036 0.00015 0.00012 -0.00027 0.00032 0.00002 0.00010 0.00004 0.00004 0.00017 0.00031 0.00044 0.00066 0.00076 -0.00047 -0.00037 -0.00035 -0.00033 0.00015 0.00017 -0.00001 0.00001 -0.00003 -0.00002 -0.00005 -0.00003 -0.00003 -0.00001 0.00003 0.00002 0.00001 -0.00001 0.00007 0.00003 0.00005 0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00005 0.00009 0.00002 0.00006 0.00000 0.00000 0.00003 0.00003 -0.00004 -0.00010 0.00000 -0.00006 -0.00002 -0.00001 -0.00007 -0.00005 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00037 0.00027 0.00024 0.00014 -0.00022 -0.00016 -0.00010 -0.00003 -0.00019 -0.00012 -0.00009 -0.00002 0.00000 0.00003 -0.00006 -0.00004 0.00001 -0.00001 -0.00005 -0.00007 0.00003 0.00001 0.00005 0.00003 2.43017 2.48887 2.44555 2.44171 2.60283 2.51229 2.60993 1.95897 2.76161 2.78699 2.79303 2.69691 2.65895 2.71964 2.65523 2.80481 2.65849 2.82649 2.67217 2.67972 2.06998 2.67838 2.06949 2.67640 2.06742 2.67846 2.06565 2.67994 2.07021 2.67238 2.06983 2.06959 2.06879 2.73080 2.70797 2.66944 2.63001 2.06191 2.64285 2.06537 2.69043 2.06550 2.07931 2.08919 2.18306 2.01094 2.12959 2.08762 2.06598 2.16827 2.05164 2.06328 1.88625 2.29608 2.10085 1.90317 2.26941 2.11060 1.89966 2.11538 2.26815 1.87393 2.08816 2.32110 2.07397 2.34745 1.86176 2.06938 2.11631 2.09750 2.07607 2.10827 2.09885 2.06579 2.10281 2.11459 2.07880 2.15940 2.04498 2.10996 2.08820 2.08503 2.10322 2.09184 2.08813 2.10502 2.09131 2.08685 2.10953 2.08177 2.09189 2.12518 2.10431 2.05370 2.13612 2.03479 2.11227 2.11663 2.04694 2.11961 2.07809 2.09412 2.11098 2.07925 2.08402 2.11991 2.08576 2.12093 2.07650 -3.13735 0.00337 3.14127 0.00173 -3.14056 0.00187 0.00182 -3.13893 3.13947 -0.00207 -0.00263 3.13902 3.14099 -0.00049 -0.00056 3.14115 -0.00020 3.14078 -3.14143 -0.00045 -0.00041 -3.14136 3.14087 -0.00009 3.14110 -0.00038 -0.00009 -3.14157 0.00072 -3.14138 -3.14032 0.00076 -3.14134 -0.00001 -0.00042 3.14090 -3.13923 0.00084 0.00165 -3.14146 0.00010 -3.14141 -3.14070 0.00097 3.13877 -0.00095 -0.00222 3.14124 -0.00052 3.14086 3.14041 -0.00140 0.00025 -3.14151 -3.14146 -0.00003 -0.00015 3.14146 -3.14147 0.00013 0.00006 -3.14144 3.14157 0.00007 -0.00004 3.14150 -3.14143 0.00012 -0.00023 3.14126 3.14152 -0.00017 0.00038 -3.14116 -3.14122 0.00042 0.00189 -3.13976 -3.14052 0.00102 3.13991 -0.00090 -0.00088 3.14149 3.14120 -0.00066 -0.00035 3.14099 0.00008 -3.14126 3.14086 -0.00049 3.14121 -0.00050 -0.00012 3.14136 -3.14107 0.00028 0.00064 -3.14120 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000503 0.000051 0.002558 0.000619 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.014239e-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 R35 R36 R37 R38 R39 R40 R41 R42 1 2 3 4 5 5 6 6 7 8 9 9 9 10 10 11 11 12 12 14 14 15 15 16 16 17 17 18 18 19 19 20 21 22 22 23 24 24 25 25 26 27 7 7 8 8 6 13 22 36 23 26 10 11 14 12 15 13 16 13 17 18 28 19 29 20 30 21 31 20 32 21 33 34 35 23 24 25 27 37 26 38 27 39 1.286 1.3165 1.294 1.2921 1.3773 1.3294 1.3812 1.0364 1.4624 1.4755 1.478 1.4271 1.4071 1.4392 1.4051 1.4842 1.4068 1.4958 1.4141 1.4181 1.0954 1.4173 1.0951 1.4163 1.094 1.4174 1.0931 1.4182 1.0955 1.4142 1.0953 1.0952 1.0948 1.4449 1.433 1.4125 1.3919 1.0911 1.3986 1.0929 1.4235 1.093 -DE/DX = -0.0002|-DE/DX = 0.0005|-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 = -0.0004|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 6 5 5 22 1 1 2 3 3 4 10 10 11 9 9 12 9 9 13 10 10 13 5 5 11 9 9 18 10 10 19 11 11 20 12 12 21 14 14 20 15 15 21 16 16 18 17 17 19 6 6 23 7 7 22 22 22 27 23 23 26 8 8 25 24 24 26 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 13 22 36 36 2 23 23 4 26 26 11 14 14 12 15 15 13 16 16 13 17 17 11 12 12 18 28 28 19 29 29 20 30 30 21 31 31 20 32 32 21 33 33 18 34 34 19 35 35 23 24 24 22 25 25 27 37 37 26 38 38 25 27 27 26 39 39 119.1225 119.6853 125.0476 115.2671 122.039 119.5908 118.3701 124.2418 117.5488 118.2094 108.0748 131.5557 120.3694 109.045 130.0273 120.9276 108.8422 121.2016 129.9561 107.3671 119.6425 132.9904 118.8329 134.4962 106.6708 118.568 121.2565 120.1755 118.9522 120.7947 120.2531 118.3616 120.4856 121.1528 119.1075 123.728 117.1645 120.8902 119.6421 119.4676 120.5038 119.8528 119.6434 120.6091 119.8191 119.5719 120.8663 119.2759 119.8578 121.7885 120.5492 117.6623 122.3735 116.5771 121.0494 121.2709 117.2837 121.4454 119.0377 119.9985 120.9638 119.1187 119.3985 121.4827 119.497 121.5133 118.9898 -DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 13 13 6 6 5 5 36 36 1 1 2 2 3 3 4 4 11 11 14 14 10 10 14 14 10 10 11 11 9 9 15 15 9 9 12 12 9 9 16 16 9 9 13 13 10 10 17 17 10 10 13 13 9 9 28 28 10 10 29 29 11 11 30 30 12 12 31 31 14 14 32 32 15 15 33 33 6 6 24 24 6 6 23 23 7 7 22 22 22 22 37 37 23 23 38 38 8 8 25 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 6 6 13 13 22 22 22 22 23 23 23 23 26 26 26 26 10 10 10 10 11 11 11 11 14 14 14 14 12 12 12 12 15 15 15 15 13 13 13 13 16 16 16 16 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 26 26 26 26 27 27 27 22 36 11 12 23 24 23 24 22 25 22 25 25 27 25 27 12 15 12 15 13 16 13 16 18 28 18 28 13 17 13 17 19 29 19 29 5 12 5 12 20 30 20 30 5 11 5 11 21 31 21 31 20 32 20 32 21 33 21 33 18 34 18 34 19 35 19 35 16 34 16 34 17 35 17 35 7 25 7 25 27 37 27 37 26 38 26 38 26 39 26 39 8 27 8 27 24 39 24 -179.7754 0.1919 179.9756 0.0964 -179.9432 0.0973 0.0864 -179.873 179.8408 -0.1622 -0.1236 179.8735 179.9853 -0.0094 -0.0407 179.9646 -0.011 179.9529 -179.9886 -0.0248 -0.0204 -179.9853 179.9602 -0.0047 179.97 -0.0227 -0.0054 -179.9981 0.0373 -179.9897 -179.9304 0.0426 -179.9843 0.0003 -0.0242 179.9604 -179.8673 0.0428 0.0935 -179.9964 0.0059 -179.9891 -179.9508 0.0542 179.8407 -0.0488 -0.1272 179.9833 -0.0286 179.9581 179.9362 -0.0772 0.0143 -179.995 -179.993 -0.0022 -0.0075 179.9931 -179.9922 0.0084 0.003 -179.9912 179.9979 0.0038 -0.0027 179.994 -179.9902 0.0065 -0.0132 179.981 179.996 -0.0098 0.0212 -179.9755 -179.9794 0.0239 0.0868 -179.9102 -179.9526 0.0504 179.9161 -0.0427 -0.0451 179.9962 179.988 -0.0304 -0.0148 179.9667 0.0045 -179.9825 179.9615 -0.0255 179.9774 -0.028 -0.0039 179.9907 -179.9719 0.0154 0.0335 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 348.22769999999974 AuxInfo=1/0/N:18,19,20,21,14,15,16,17,27,24,25,26,9,10,11,12,22,23,13,6,5,8,7,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(13,14)(15,16)(24,25)(26,27)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,24.1,25.1,26.1,27.1/rA:39O1O1O1O1N2NNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;s1s2;s3s4;;s9;s9;s10;s5s11s12;s9;s10;s11;s12;s14;s15;s16s18;s17s19;s6;s7s22;s22;s23;s8s25;s24s26;s14;s15;s16;s17;s18;s19;s20;s21;s6;s24;s25;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.156910 0.000000 6.158317 7.030301 0.000000 4.773254 6.206939 2.164618 0.000000 5.514332 3.878593 6.899855 7.285850 0.000000 4.136673 2.580881 6.319358 6.338453 1.378351 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0.75149 0.10949 0.01320 0.23697 1.17440 0.81409 0.75834 0.51532 0.93168 0.93593 0.74593 0.03283 0.07872 0.23428 1.17438 0.81412 0.75578 0.51314 0.91454 0.94602 0.75939 -0.04856 0.16207 0.24194 1.17437 0.81408 0.75309 0.54082 0.92210 0.94138 0.75956 0.02537 0.14483 0.23256 1.17438 0.81397 0.77195 0.31516 0.85140 0.94259 0.78280 -0.02926 -0.10300 0.17180 1.17423 0.81396 0.75425 0.36351 0.93971 0.78018 0.89869 -0.13649 -0.04071 0.24197 1.17430 0.81407 0.75129 0.54450 0.96163 0.89938 0.78372 0.05667 0.05523 0.22856 1.17435 0.81397 0.75302 0.61942 0.94842 0.94927 0.72716 0.17164 0.17286 0.18817 1.17430 0.81398 0.76350 0.35753 0.80819 0.93192 0.86566 -0.07505 -0.28808 0.22939 1.17439 0.81398 0.75713 0.57357 0.92199 0.96672 0.72609 0.07973 0.14530 0.20682 0.51925 0.22646 0.51868 0.22278 0.51616 0.20909 0.52165 0.22322 0.51776 0.24715 0.51723 0.24398 0.51782 0.24499 0.51628 0.23919 0.45944 0.19221 0.50495 0.20329 0.49242 0.18085 0.50343 0.20633 7.8649 -0.3852 -0.2625 7.8787 -176.2731 -150.3780 -157.4400 -1.6053 0.2889 -0.4329 -14.9094 10.9857 3.9237 -1.6053 0.2889 -0.4329 495.3189 -13.6093 33.7500 119.8567 70.0419 -14.2224 -30.6730 3.3886 6.7351 -13.4705 -14734.5575 -3629.6631 -209.3854 -968.9076 326.5231 -392.6564 124.5165 282.6776 156.4576 -2964.0377 -2303.9615 -713.3953 69.8915 84.5591 -131.7428 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 0 348.22769999999974 AuxInfo=1/0/N:18,19,20,21,14,15,16,17,27,24,25,26,9,10,11,12,22,23,13,6,5,8,7,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(13,14)(15,16)(24,25)(26,27)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,24.1,25.1,26.1,27.1/rA:39O1O1O1O1N2NNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;s1s2;s3s4;;s9;s9;s10;s5s11s12;s9;s10;s11;s12;s14;s15;s16s18;s17s19;s6;s7s22;s22;s23;s8s25;s24s26;s14;s15;s16;s17;s18;s19;s20;s21;s6;s24;s25;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.276669 0.000000 6.275396 7.174759 0.000000 4.798070 6.314788 2.285903 0.000000 5.616622 3.897842 6.957178 7.365148 0.000000 4.240021 2.609431 6.388482 6.412883 1.377315 0.000000 1.286037 1.316456 6.063150 5.030774 4.333326 2.956133 0.000000 5.025262 6.105969 1.293993 1.292057 6.478772 5.693246 4.922678 0.000000 8.633141 6.479536 10.467560 10.971820 3.607715 4.698064 7.386049 10.073150 0.000000 7.882369 5.632638 10.620969 10.813685 3.681551 4.400836 6.706359 10.054425 1.477997 0.000000 7.855802 5.863594 9.105241 9.735754 2.423548 3.693420 6.574977 8.777308 1.427145 2.351614 0.000000 6.456161 4.222512 9.388035 9.445003 2.606150 3.051109 5.269475 8.742549 2.375673 1.439158 2.390398 0.000000 6.398722 4.379452 8.286554 8.635394 1.329439 2.333812 5.124681 7.788557 2.368111 2.365063 1.484245 1.495751 0.000000 10.031954 7.886429 11.528942 12.193040 4.851954 6.033187 8.778712 11.233865 1.407085 2.631245 2.459091 3.758225 3.702837 0.000000 8.550178 6.274184 11.857704 11.890802 4.986321 5.521455 7.471193 11.214591 2.613470 1.405127 3.727691 2.474711 3.705780 3.315176 0.000000 8.646668 6.843020 8.905391 9.856886 3.030069 4.407124 7.363255 8.778496 2.469032 3.693151 1.406823 3.773698 2.619935 2.867356 5.016849 0.000000 5.692402 3.418721 9.581414 9.295981 3.392820 3.247428 4.646510 8.770687 3.710146 2.466543 3.789539 1.414076 2.668587 5.038651 2.860811 5.150717 0.000000 10.661996 8.637553 11.365973 12.286793 5.169893 6.487402 9.381687 11.230174 2.428808 3.863574 2.806763 4.749601 4.272348 1.418057 4.709291 2.462240 6.123555 0.000000 7.973179 5.746490 11.997746 11.758317 5.424175 5.616011 7.029150 11.222314 3.857296 2.431318 4.736790 2.830893 4.299734 4.712622 1.417327 6.111270 2.462869 6.088203 0.000000 10.045229 8.187151 10.133508 11.203144 4.431803 5.805862 8.760095 10.091272 2.819073 4.273631 2.424484 4.757435 3.857662 2.467192 5.404267 1.416315 6.171093 1.418176 6.676286 0.000000 6.590804 4.396343 10.944489 10.538064 4.774479 4.654031 5.698541 10.087717 4.276019 2.815384 4.758207 2.441025 3.898285 5.413050 2.458378 6.163420 1.417394 6.678956 1.414203 6.994681 0.000000 3.703016 2.862252 5.038475 5.057106 2.385140 1.381191 2.547366 4.312107 5.951802 5.766619 4.808111 4.431715 3.593159 7.231704 6.902632 5.246807 4.546096 7.524108 6.961088 6.661869 5.924095 0.000000 2.376951 2.387726 4.792447 4.180115 3.722449 2.469406 1.462400 3.771303 7.166761 6.774050 6.128841 5.360360 4.803140 8.500039 7.760757 6.667245 5.116292 8.892210 7.578346 8.083554 6.369939 1.444889 0.000000 4.838992 4.290074 4.165695 4.807950 2.791888 2.443988 3.826482 3.776416 6.329040 6.464129 5.006189 5.280602 4.121314 7.459817 7.730922 5.049873 5.682093 7.480759 7.996310 6.408384 7.093995 1.432973 2.462437 0.000000 2.733267 3.641715 3.633192 2.768050 4.872579 3.755019 2.445860 2.478188 8.425380 8.130938 7.294833 6.733889 6.058980 9.718029 9.155794 7.658642 6.528807 9.990447 8.990766 9.062658 7.774385 2.487627 1.412529 2.839323 0.000000 4.131815 4.807291 2.370120 2.376694 5.038796 4.217831 3.734027 1.475462 8.643766 8.585170 7.378221 7.267506 6.336688 9.837247 9.739225 7.481864 7.312574 9.910120 9.758346 8.834825 8.645200 2.836667 2.422627 2.432065 1.398596 0.000000 5.017407 5.081364 2.774276 3.662633 4.183775 3.718294 4.288894 2.503088 7.704793 7.853782 6.360394 6.649910 5.513199 8.802514 9.109826 6.282270 6.961392 8.738860 9.325651 7.588248 8.358535 2.461997 2.827717 1.391887 2.462109 1.423522 0.000000 10.727207 8.519415 12.563484 13.147294 5.782778 6.879778 9.503271 12.224662 2.186149 2.960740 3.460156 4.302321 4.553487 1.095391 3.161637 3.962693 5.423852 2.184565 4.569873 3.457622 5.519312 8.137102 9.346529 8.461125 10.611503 10.808339 9.820294 0.000000 9.644828 7.368605 12.794629 12.916105 5.860844 6.518034 8.559547 12.200944 2.922625 2.179296 4.253853 3.471495 4.542083 3.138804 1.095136 5.389206 3.955933 4.550187 2.184529 5.496451 3.450280 7.896026 8.810689 8.641685 10.196724 10.727654 10.030280 2.631671 0.000000 8.310915 6.720702 7.944010 9.039736 2.825211 4.147294 7.049921 7.908855 3.460796 4.526059 2.176626 4.307225 2.921544 3.961356 5.903526 1.094031 5.586193 3.459135 6.882579 2.192265 6.747730 4.725318 6.170088 4.274268 7.015761 6.682417 5.406300 5.056710 6.375868 0.000000 4.608924 2.342616 8.854119 8.388992 3.344509 2.757495 3.602995 7.957592 4.591766 3.483337 4.396855 2.216095 3.046566 5.968723 3.952358 5.660025 1.093118 6.948491 3.429386 6.821085 2.149102 3.889384 4.223308 5.172250 5.625758 6.528643 6.350508 6.440633 5.047260 5.906989 0.000000 11.757500 9.726955 12.302080 13.305215 6.254555 7.579473 10.477162 12.222916 3.423204 4.789531 3.902200 5.784544 5.366586 2.178919 5.458603 3.448752 7.133157 1.095511 6.869355 2.177137 7.588032 8.597285 9.975320 8.497618 11.054270 10.929670 9.723162 2.510479 5.110957 4.358419 7.995199 0.000000 8.727012 6.563448 13.027450 12.702456 6.516587 6.662431 7.870248 12.216821 4.777313 3.425526 5.767330 3.926128 5.393069 5.454319 2.180371 7.118111 3.449921 6.864216 1.095310 7.581768 2.175301 7.989422 8.527373 9.062855 9.935964 10.761619 10.379226 5.121327 2.514299 7.930098 4.317922 7.547849 0.000000 10.757535 9.013848 10.230552 11.497044 5.160404 6.533075 9.481142 10.325684 3.914152 5.367288 3.420621 5.794974 4.780650 3.453220 6.493473 2.178994 7.203978 2.177997 7.771418 1.095185 8.072542 7.235959 8.678423 6.780028 9.541927 9.162203 7.838660 4.353253 6.546496 2.526914 7.798582 2.497582 8.672439 0.000000 6.368062 4.342451 11.267042 10.640141 5.543370 5.186621 5.655397 10.318133 5.369325 3.910123 5.796687 3.430867 4.821724 6.501819 3.447715 7.195303 2.173734 7.773682 2.177159 8.071624 1.094759 6.338968 6.549320 7.617742 7.914637 8.919587 8.800798 6.569102 4.351114 7.720460 2.451871 8.678539 2.500969 9.144028 0.000000 3.778178 1.781206 7.048789 6.764122 2.147261 1.036445 2.524870 6.213240 4.861383 4.243897 4.115083 2.808007 2.638129 6.256044 5.163899 5.061818 2.557657 6.910460 5.014474 6.410099 3.896056 2.050359 2.601047 3.350692 4.006430 4.757781 4.510438 6.983545 6.222614 4.970254 1.840363 8.004502 6.004491 7.233245 4.291837 0.000000 5.804118 4.944913 4.842426 5.786762 2.410631 2.644317 4.702120 4.670779 5.671904 6.031643 4.280521 5.016471 3.671698 6.687884 7.374349 4.111770 5.680052 6.569961 7.827521 5.423895 7.092423 2.162736 3.441026 1.091127 3.930154 3.434353 2.170830 7.730120 8.200424 3.252981 5.371313 7.552676 8.917183 5.729538 7.751899 3.669321 0.000000 2.375583 3.949610 3.984961 2.449070 5.847289 4.641006 2.638100 2.701880 9.338954 8.933335 8.268452 7.509350 6.972848 10.662843 9.870466 8.702100 7.136723 11.000245 9.574740 10.111865 8.286759 3.476210 2.175618 3.932209 1.092889 2.173316 3.455515 11.520458 10.935636 8.089472 6.152973 12.073010 10.462010 10.616376 8.291842 4.714190 5.023031 0.000000 6.074802 6.161017 2.426364 3.980821 4.845972 4.613982 5.380661 2.697712 8.203849 8.519931 6.806844 7.409245 6.155238 9.190128 9.830575 6.505246 7.855142 8.960572 10.157614 7.711344 9.266466 3.461059 3.920206 2.173107 3.437911 2.174678 1.093002 10.245297 10.697130 5.524687 7.318842 9.882821 11.229125 7.809148 9.769715 5.482912 2.532420 4.340130 0.000000 0.3444300 0.0938144 0.0737321 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= 277 277 278 278 278 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 17391 NPrTT= 91554 LenC2= 13799 LenP2D= 43184. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 1.29D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 276 277 278 278 278 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1248.76461073817 -1248.32427594175 0.440334796427 -1247.32510430131 0.999171640435 -1249.12729928909 -1.802194987782 -1249.23413352212 -0.106834233026 -1249.15847509211 0.075658430009 -1249.33718282064 -0.178707728532 -1249.36289506935 -0.025712248710 -1249.36250699825 0.000388071103 -1249.36465488503 -0.002147886781 -1249.36479027106 -0.000135386028 -1249.36479834972 -0.000008078665 -1249.36479062654 0.000007723183 -1249.36480289180 -0.000012265255 -1249.36478932703 0.000013564765 -1249.36480371319 -0.000014386160 -1249.36480486132 -0.000001148128 -1249.36480488003 -0.000000018711 -1249.36480488078 -0.000000000748 -1249.36480488131 -0.000000000528 -1249.36480488127 0.000000000033 -1249.36480488134 -0.000000000063 -1249.36480488 22 1.245193633572e+03 -7.349477518964e+03 2.637267789156e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281464 IEndB= 281464 NGot= 402653184 MDV= 402475091 LenX= 402475091 LenY= 402388214 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. 3.09429093e+00 -1.51559130e-01 -1.03283102e-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 8 8 8 8 7 7 7 7 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 -0.082173996 0.055346636 -0.000992527 0.086465084 0.035639889 -0.005761451 -0.008723801 -0.097886530 0.007477778 -0.072943453 0.065955845 -0.002160467 -0.021693764 -0.014431479 0.001833556 0.016639809 0.009393650 -0.001307441 -0.003425437 -0.069934034 0.005172683 0.064372833 0.027816443 -0.004382114 -0.016477906 0.007065287 0.000095439 -0.008966081 -0.015614608 0.001448670 -0.002587368 0.020485659 -0.001409410 0.003004097 -0.016764880 0.001128313 0.027338153 0.004417972 -0.001326958 0.010935882 -0.002910907 -0.000201096 0.007886502 0.005783184 -0.000719349 -0.004180567 -0.012292082 0.001052521 -0.012765602 0.011481805 -0.000358685 0.016291815 0.002442079 -0.000764335 0.013702177 0.005336798 -0.000895196 -0.010101066 -0.012659699 0.001303341 -0.014262400 0.009437626 -0.000149687 0.003057387 0.009895234 -0.000832389 -0.009014694 -0.023345907 0.002033244 0.023424188 0.004627159 -0.001209193 -0.009285260 0.016583554 -0.000870592 0.018999022 -0.005409816 -0.000304711 -0.022525491 -0.009452561 0.001515579 0.004691970 0.002171677 -0.000333435 0.004667856 -0.000277954 -0.000137061 -0.002816625 -0.001038639 0.000174930 0.003806231 0.006340267 -0.000605777 0.002745680 -0.002352158 0.000070646 0.001138492 0.003069402 -0.000261405 0.000826402 -0.003653138 0.000228188 -0.000593954 0.002755281 -0.000184181 -0.013337527 -0.020802923 0.002021493 -0.001004300 0.004416591 -0.000278665 0.006032542 -0.005089031 0.000162897 0.000853167 0.003454310 -0.000273152 0.097886530 0.021936558 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1249.39665648655 -1249.39729758199 -0.000641095441 -1249.39726814876 0.000029433236 -1249.39730620723 -0.000038058473 -1249.39730175149 0.000004455736 -1249.39732189226 -0.000020140770 -1249.39732023879 0.000001653471 -1249.39731453700 0.000005701794 -1249.39732853621 -0.000013999214 -1249.39733455532 -0.000006019110 -1249.39733477565 -0.000000220324 -1249.39733478160 -0.000000005958 -1249.39733478243 -0.000000000824 -1249.39733478262 -0.000000000196 -1249.39733478277 -0.000000000149 -1249.39733478 15 1.243722666138e+03 -7.301922521350e+03 2.614513034255e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281464 IEndB= 281464 NGot= 402653184 MDV= 402475091 LenX= 402475091 LenY= 402388214 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.821277 -18.820426 -18.805589 -18.805271 -14.232351 -14.217437 -14.102714 -14.072000 -10.016463 -10.006329 -9.991699 -9.981798 -9.966492 -9.961395 -9.952166 -9.943844 -9.940358 -9.936539 -9.934729 -9.933483 -9.933037 -9.931136 -9.929124 -9.928677 -9.928369 -9.927929 -9.926067 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0.208026 0.215688 0.226349 0.227043 0.231222 0.238855 0.239543 0.243294 0.251291 0.261856 0.266636 0.267901 0.272967 0.274953 0.279865 0.290514 0.290594 0.300224 0.302555 0.306049 0.308762 0.311343 0.318637 0.328911 0.330078 0.334414 0.343294 0.345786 0.347025 0.348861 0.356935 0.357451 0.362070 0.362955 0.366833 0.367206 0.371443 0.374339 0.378798 0.379511 0.385716 0.387850 0.399639 0.404477 0.411223 0.424805 0.429683 0.433200 0.434844 0.446999 0.447415 0.452085 0.461332 0.478827 0.482787 0.486869 0.498553 0.504736 0.515997 0.523241 0.531531 0.546870 0.549727 0.558938 0.563068 0.571455 0.576978 0.580649 0.586976 0.591693 0.594899 0.602667 0.608525 0.616723 0.620375 0.630068 0.636232 0.643919 0.664915 0.665993 0.671055 0.680853 0.681715 0.700771 0.724844 0.731094 0.738305 0.755600 0.761854 0.795334 0.801446 0.807179 0.827655 0.831361 0.863532 0.881534 0.888797 0.899776 0.910780 0.921759 0.926976 0.941405 0.954786 0.963359 0.973893 0.983831 0.993490 1.011081 1.032422 1.050521 1.068985 1.080166 1.094915 1.107720 1.123360 1.140647 1.155400 1.168857 1.176984 1.211693 1.214003 1.242420 1.247140 1.282102 1.316419 1.330528 1.336289 1.375010 1.407626 1.417303 1.441179 1.471333 1.490853 1.533019 1.570454 1.621227 1.748183 1.802499 22.205598 22.230636 22.432020 22.498697 22.518811 22.540127 22.553762 22.576188 22.594466 22.609518 22.613596 22.657440 22.664359 22.686239 22.708028 22.720541 22.725668 22.772557 22.792610 31.319727 31.349025 31.464286 31.539337 41.442780 41.445605 41.540242 41.564661 29.116485 29.116615 29.116806 29.116830 22.047007 22.046794 22.043713 22.045463 15.955346 15.954002 15.953982 15.953213 15.952859 15.954101 15.953857 15.952856 15.952227 15.954024 15.951821 15.951557 15.955794 15.954369 15.955543 15.955359 15.955317 15.954468 15.956101 2.477078 2.491118 2.113842 2.707321 2.813945 1.709011 1.578610 1.789190 1.505873 1.950471 1.649360 1.726045 1.653696 1.644149 2.053998 1.685733 1.948377 1.665233 1.497292 1.602272 1.918411 1.591587 1.687641 1.605387 1.868431 1.488067 2.153159 1.645074 1.788726 2.125927 1.706551 1.372747 1.363479 2.341362 1.585504 1.303913 2.084638 1.311780 1.374502 1.386969 1.481870 1.459445 1.371090 1.383957 1.015791 1.479249 1.229654 1.433654 1.452442 0.971969 1.496957 1.475693 1.274252 2.104166 2.262875 1.689648 1.142922 2.382907 2.346952 1.329669 2.388130 2.323639 1.167485 2.585526 1.348679 1.519735 2.414820 2.289999 1.850532 1.375455 1.755073 1.549776 1.955884 1.509517 1.693526 2.954558 2.004817 3.152182 2.035849 1.685570 1.511014 1.457033 1.824545 1.647905 1.733075 1.844293 1.361423 1.275354 1.725220 2.365748 1.799256 1.608550 1.612742 2.145148 1.692780 1.642547 1.805176 2.283522 1.675772 1.503223 1.799532 1.573558 1.106162 2.162689 1.294510 1.377414 2.014840 1.277644 1.873405 1.607516 2.160599 1.659042 1.317631 1.353135 1.368410 1.551055 1.832804 1.803481 1.450413 1.386070 1.387782 1.347020 1.971400 1.857437 1.388615 1.791297 2.051866 2.146279 2.164541 1.522014 1.845984 2.256432 1.494847 2.141110 2.121073 1.482415 1.798308 1.527480 2.236696 2.154846 1.504356 2.018893 2.064528 2.179723 2.409922 1.947123 2.152546 1.540754 1.977061 2.409742 1.533670 2.012923 2.044895 1.499166 1.763555 1.710598 2.179834 2.101256 2.218539 1.598670 1.585858 2.564077 2.648000 2.069765 2.317847 2.548192 2.616390 2.003457 2.708462 2.701985 2.723252 2.734574 2.028544 2.483221 2.427409 2.776094 2.131240 3.260566 2.141721 2.426738 2.573200 2.513029 2.362933 2.554135 2.607467 2.396058 2.327618 2.133006 2.282257 2.610963 2.616381 2.398936 2.366994 2.374498 2.321990 2.439350 2.706346 2.640317 2.605180 2.872212 2.719987 2.751982 2.892034 2.819900 2.837088 2.820304 2.778141 2.927179 2.839211 2.865899 2.767375 2.825728 2.825468 2.855501 2.898163 2.851593 2.614893 2.624765 2.736677 2.866972 2.824430 2.975506 2.740773 3.103307 2.766759 2.827582 2.902746 3.104276 3.920149 3.939629 3.190340 2.975305 3.137439 3.633892 3.342126 4.546917 4.270393 4.773217 5.316038 5.293675 57.413876 57.415232 57.406978 57.411740 57.413561 57.403738 57.407718 57.402912 57.405680 57.398586 57.414625 57.401280 57.400424 57.404556 57.389571 57.396223 57.384362 57.383725 57.381289 80.066285 80.066906 80.088963 80.045553 105.851642 105.850154 105.838459 105.836837 1.243722666138D+03 PT6995S Thu Jan 4 23:53:16 2018 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 O O O O N N N N 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 -0.159466 -0.247511 -0.184651 -0.181901 0.046783 -0.405763 0.045872 0.029874 0.240570 0.237355 0.240141 0.220842 -0.331107 -0.409024 -0.421016 -0.439950 -0.325267 -0.232861 -0.221517 -0.232824 -0.308160 0.308204 0.210698 -0.269364 -0.518291 0.418659 -0.365718 0.254294 0.258538 0.274749 0.255129 0.235084 0.238792 0.237191 0.244533 0.348348 0.291762 0.326733 0.290238 0.00000 -14.21744 -14.10271 -14.07200 -10.01646 -10.00633 -9.99170 -9.98180 -9.96649 -9.96139 -9.95217 -9.94384 -9.94036 -9.93654 -9.93473 -9.93348 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13277 0.85880 0.99312 0.93367 1.03205 1.20297 1.04965 0.26007 0.35480 0.36429 1.13270 0.85889 0.97870 0.94741 0.92603 1.29019 1.08751 0.20222 0.43436 0.41515 1.13277 0.85882 0.99161 0.92907 1.36821 0.87453 1.04189 0.45088 0.18734 0.37287 1.13277 0.85882 0.99200 0.92970 1.08999 1.14877 1.04572 0.30077 0.33296 0.37160 1.15984 0.83007 0.89534 0.78405 0.89107 1.10256 0.88603 -0.01970 0.17285 0.27927 1.15916 0.83098 0.83123 0.76095 0.93935 1.01968 1.13267 0.10416 0.18719 0.43033 1.15964 0.83049 0.89034 0.65275 0.93652 0.99768 0.97767 0.04683 0.17133 0.31108 1.15965 0.83048 0.89338 0.64552 0.99402 0.95081 0.96720 0.15985 0.06983 0.31284 1.17432 0.81373 0.75334 0.44793 0.93333 0.90485 0.77798 -0.15174 -0.08871 0.21711 1.17435 0.81372 0.75499 0.46233 0.91622 0.92015 0.76808 -0.16369 -0.08277 0.21485 1.17432 0.81375 0.75263 0.45493 0.89718 0.93021 0.79116 -0.14809 -0.09541 0.22370 1.17432 0.81379 0.74769 0.45331 0.90811 0.90418 0.80187 -0.16807 -0.09532 0.22781 1.17438 0.81378 0.76415 0.42218 0.88226 0.91559 0.77467 0.01531 0.31299 0.21330 1.17436 0.81403 0.75031 0.55691 0.93753 0.92049 0.76123 0.14195 0.09450 0.23933 1.17435 0.81402 0.75028 0.56320 0.94691 0.91486 0.75998 0.20312 0.04786 0.23623 1.17437 0.81401 0.75312 0.56404 0.94635 0.92224 0.74554 0.20159 0.07293 0.22367 1.17436 0.81395 0.75199 0.57607 0.95344 0.91483 0.74882 0.18775 -0.02964 0.24251 1.17443 0.81413 0.75784 0.52602 0.93510 0.91510 0.74485 0.10676 0.01336 0.24050 1.17444 0.81411 0.75865 0.52906 0.92470 0.93147 0.73884 0.03710 0.07663 0.23663 1.17442 0.81414 0.75558 0.52673 0.90606 0.94084 0.75475 -0.04354 0.15692 0.24570 1.17440 0.81411 0.75375 0.54783 0.91300 0.93755 0.75432 0.01692 0.13751 0.23757 1.17438 0.81398 0.77106 0.31656 0.85036 0.94078 0.78518 -0.04197 -0.07548 0.17525 1.17428 0.81397 0.75606 0.36580 0.93955 0.77000 0.89100 -0.14869 -0.06968 0.23722 1.17432 0.81408 0.75196 0.55587 0.95770 0.89985 0.77657 0.06671 0.05118 0.23095 1.17436 0.81397 0.75584 0.61571 0.94988 0.94552 0.72652 0.16169 0.16840 0.18573 1.17434 0.81400 0.76440 0.36348 0.80197 0.92855 0.85981 -0.10500 -0.27837 0.22660 1.17441 0.81399 0.75792 0.57851 0.91390 0.96885 0.72345 0.08895 0.14263 0.20686 0.51559 0.23532 0.51555 0.23067 0.51396 0.21505 0.51862 0.21494 0.51512 0.25204 0.51488 0.24796 0.51509 0.24972 0.51432 0.24406 0.46747 0.17613 0.50678 0.19678 0.49599 0.16816 0.50479 0.20127 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 O O O O N N N N 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 -0.182193 -0.273171 -0.207981 -0.203094 0.018648 -0.395696 0.025663 0.016420 0.217859 0.221767 0.205620 0.232301 -0.288616 -0.390645 -0.410817 -0.417842 -0.334083 -0.228084 -0.221624 -0.231608 -0.286954 0.289911 0.270490 -0.279197 -0.497586 0.450211 -0.369459 0.249088 0.253776 0.270997 0.266446 0.232838 0.237165 0.235192 0.241617 0.356407 0.296446 0.335846 0.293941 0.00000 3.41900071e+00 -2.36198833e-01 -1.05799096e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 8.6902 -0.6004 -0.2689 8.7151 -178.8967 -151.0852 -158.4622 -2.2440 0.4791 -0.2742 -16.0820 11.7295 4.3525 -2.2440 0.4791 -0.2742 537.4454 -12.5035 34.0288 133.0778 77.9911 -16.2784 -28.9679 3.3074 6.5028 -14.8691 -15083.5088 -3711.2971 -213.2176 -1084.7201 351.0879 -419.6873 130.5415 291.4494 163.5485 -3027.2477 -2351.6291 -735.5890 78.3831 86.7303 -143.1325 0 -1249.3973348 7.771E-9 1.056E-4 -11.9565889,8.7206048,3.2359841,-1.6683351,0.3561989,-0.2038797 C01 [X(C19H12N4O4)] 3.4190007 -0.2361988 -0.1057991 @ 0.000170493 -0.000127370 0.000034259 0.000456898 0.000208206 -0.000007377 0.000021243 -0.000020143 -0.000020656 0.000069503 -0.000044954 -0.000020718 0.000087860 0.000017147 -0.000006662 -0.000001844 -0.000044171 -0.000002313 -0.000694209 -0.000441335 -0.000027276 0.000062410 0.000111428 0.000049186 -0.000002748 -0.000018129 0.000002486 0.000008359 0.000002873 0.000001415 0.000033836 -0.000003376 -0.000006204 0.000024008 0.000009289 -0.000006285 -0.000004662 -0.000018771 0.000012865 -0.000013687 0.000021415 0.000000226 -0.000013843 -0.000015512 0.000001593 -0.000002493 0.000026050 -0.000001790 -0.000012629 -0.000000459 -0.000001306 -0.000022227 -0.000011514 0.000001883 -0.000036796 0.000002017 0.000001297 0.000023503 0.000012509 -0.000001610 0.000021734 -0.000004875 -0.000000926 0.000025352 -0.000026492 -0.000000917 0.000010358 0.000430141 -0.000009853 -0.000093331 -0.000043613 0.000008037 0.000083884 -0.000120401 0.000009150 -0.000210854 0.000026530 -0.000010736 0.000110736 -0.000006169 -0.000004666 0.000001206 -0.000000235 0.000000067 -0.000002162 0.000012595 -0.000001113 0.000004945 -0.000004484 0.000000844 0.000009094 0.000004160 -0.000000321 0.000002317 0.000009387 -0.000000252 0.000002125 -0.000001901 0.000000002 -0.000003472 0.000003678 0.000000688 -0.000006196 -0.000001373 0.000000356 -0.000060893 0.000021840 0.000008202 -0.000005546 0.000012572 -0.000000755 -0.000025996 0.000030330 -0.000002062 -0.000016274 -0.000006888 0.000001239 348.22769999999974 AuxInfo=1/0/N:18,19,20,21,14,15,16,17,27,24,25,26,9,10,11,12,22,23,13,6,5,8,7,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(13,14)(15,16)(24,25)(26,27)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,24.1,25.1,26.1,27.1/rA:39O1O1O1O1N2NNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;s1s2;s3s4;;s9;s9;s10;s5s11s12;s9;s10;s11;s12;s14;s15;s16s18;s17s19;s6;s7s22;s22;s23;s8s25;s24s26;s14;s15;s16;s17;s18;s19;s20;s21;s6;s24;s25;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000229964 EM64L-G09RevD.01 4-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C19H12N4O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 348.22769999999974 0 1 AuxInfo=1/0/N:18,19,20,21,14,15,16,17,27,24,25,26,9,10,11,12,22,23,13,6,5,8,7,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(13,14)(15,16)(24,25)(26,27)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,24.1,25.1,26.1,27.1/rA:39O1O1O1O1N2NNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;s1s2;s3s4;;s9;s9;s10;s5s11s12;s9;s10;s11;s12;s14;s15;s16s18;s17s19;s6;s7s22;s22;s23;s8s25;s24s26;s14;s15;s16;s17;s18;s19;s20;s21;s6;s24;s25;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10715.inp" -scrdir="/scratch/" chk=000229964-Freq.chk nprocshared=4 mem=3GB #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 000229964 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 16 16 16 16 14 14 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 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 0 0 0 0 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000778 0.000115 0.028538 0.008580 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.508748e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2194.2895096291 294 696 294 93 93 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 39 39 39 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 0 348.22769999999974 AuxInfo=1/0/N:18,19,20,21,14,15,16,17,27,24,25,26,9,10,11,12,22,23,13,6,5,8,7,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(13,14)(15,16)(24,25)(26,27)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,24.1,25.1,26.1,27.1/rA:39O1O1O1O1N2NNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;s1s2;s3s4;;s9;s9;s10;s5s11s12;s9;s10;s11;s12;s14;s15;s16s18;s17s19;s6;s7s22;s22;s23;s8s25;s24s26;s14;s15;s16;s17;s18;s19;s20;s21;s6;s24;s25;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.276669 0.000000 6.275397 7.174759 0.000000 4.798070 6.314788 2.285904 0.000000 5.616622 3.897842 6.957178 7.365148 0.000000 4.240021 2.609431 6.388483 6.412883 1.377315 0.000000 1.286037 1.316456 6.063150 5.030774 4.333327 2.956133 0.000000 5.025263 6.105969 1.293994 1.292057 6.478773 5.693246 4.922678 0.000000 8.633141 6.479536 10.467560 10.971820 3.607714 4.698063 7.386049 10.073150 0.000000 7.882369 5.632638 10.620969 10.813684 3.681550 4.400836 6.706359 10.054425 1.477996 0.000000 7.855802 5.863594 9.105242 9.735754 2.423548 3.693420 6.574978 8.777308 1.427145 2.351614 0.000000 6.456161 4.222512 9.388035 9.445003 2.606150 3.051109 5.269475 8.742549 2.375673 1.439157 2.390398 0.000000 6.398722 4.379452 8.286554 8.635394 1.329439 2.333812 5.124682 7.788557 2.368111 2.365063 1.484245 1.495750 0.000000 10.031954 7.886429 11.528942 12.193039 4.851953 6.033186 8.778712 11.233865 1.407085 2.631245 2.459090 3.758224 3.702837 0.000000 8.550177 6.274184 11.857705 11.890802 4.986321 5.521454 7.471194 11.214591 2.613469 1.405127 3.727691 2.474711 3.705779 3.315176 0.000000 8.646668 6.843020 8.905391 9.856886 3.030069 4.407125 7.363256 8.778496 2.469033 3.693151 1.406823 3.773698 2.619935 2.867355 5.016849 0.000000 5.692403 3.418722 9.581415 9.295981 3.392820 3.247429 4.646511 8.770688 3.710146 2.466543 3.789540 1.414076 2.668588 5.038651 2.860811 5.150717 0.000000 10.661996 8.637553 11.365973 12.286793 5.169893 6.487402 9.381687 11.230174 2.428808 3.863574 2.806763 4.749601 4.272348 1.418056 4.709290 2.462240 6.123555 0.000000 7.973179 5.746490 11.997746 11.758317 5.424174 5.616011 7.029150 11.222314 3.857295 2.431318 4.736790 2.830893 4.299734 4.712622 1.417327 6.111270 2.462869 6.088202 0.000000 10.045229 8.187151 10.133508 11.203144 4.431803 5.805862 8.760095 10.091272 2.819074 4.273631 2.424483 4.757435 3.857662 2.467192 5.404267 1.416315 6.171093 1.418176 6.676285 0.000000 6.590804 4.396344 10.944489 10.538064 4.774478 4.654031 5.698541 10.087717 4.276018 2.815384 4.758207 2.441025 3.898285 5.413050 2.458377 6.163419 1.417394 6.678955 1.414202 6.994680 0.000000 3.703016 2.862252 5.038475 5.057105 2.385141 1.381192 2.547367 4.312107 5.951802 5.766619 4.808111 4.431715 3.593160 7.231704 6.902632 5.246807 4.546097 7.524109 6.961088 6.661869 5.924096 0.000000 2.376951 2.387725 4.792447 4.180114 3.722449 2.469407 1.462400 3.771304 7.166761 6.774050 6.128841 5.360360 4.803141 8.500039 7.760757 6.667246 5.116292 8.892210 7.578346 8.083554 6.369939 1.444889 0.000000 4.838992 4.290073 4.165695 4.807950 2.791889 2.443988 3.826482 3.776416 6.329040 6.464129 5.006190 5.280602 4.121314 7.459817 7.730922 5.049874 5.682093 7.480760 7.996310 6.408384 7.093996 1.432972 2.462437 0.000000 2.733267 3.641714 3.633193 2.768050 4.872579 3.755019 2.445860 2.478189 8.425380 8.130938 7.294833 6.733889 6.058980 9.718028 9.155793 7.658642 6.528807 9.990447 8.990766 9.062657 7.774385 2.487626 1.412528 2.839322 0.000000 4.131814 4.807290 2.370120 2.376694 5.038796 4.217830 3.734027 1.475463 8.643766 8.585169 7.378220 7.267505 6.336688 9.837247 9.739225 7.481864 7.312574 9.910120 9.758345 8.834824 8.645199 2.836666 2.422627 2.432064 1.398596 0.000000 5.017408 5.081364 2.774276 3.662634 4.183775 3.718294 4.288895 2.503088 7.704793 7.853782 6.360394 6.649910 5.513199 8.802513 9.109825 6.282271 6.961393 8.738860 9.325650 7.588247 8.358535 2.461996 2.827718 1.391887 2.462109 1.423522 0.000000 10.727207 8.519415 12.563484 13.147294 5.782777 6.879778 9.503271 12.224662 2.186150 2.960740 3.460156 4.302321 4.553486 1.095392 3.161637 3.962693 5.423852 2.184565 4.569872 3.457623 5.519312 8.137102 9.346529 8.461126 10.611503 10.808339 9.820294 0.000000 9.644827 7.368604 12.794629 12.916104 5.860844 6.518034 8.559547 12.200943 2.922624 2.179296 4.253853 3.471495 4.542083 3.138805 1.095136 5.389206 3.955933 4.550187 2.184529 5.496451 3.450279 7.896026 8.810689 8.641685 10.196723 10.727653 10.030279 2.631671 0.000000 8.310916 6.720702 7.944009 9.039736 2.825211 4.147294 7.049921 7.908855 3.460796 4.526059 2.176626 4.307225 2.921544 3.961356 5.903526 1.094031 5.586193 3.459136 6.882579 2.192265 6.747729 4.725318 6.170088 4.274269 7.015760 6.682417 5.406300 5.056710 6.375868 0.000000 4.608923 2.342616 8.854120 8.388992 3.344509 2.757495 3.602995 7.957592 4.591766 3.483338 4.396856 2.216095 3.046567 5.968723 3.952359 5.660026 1.093119 6.948492 3.429386 6.821085 2.149103 3.889385 4.223307 5.172250 5.625757 6.528642 6.350508 6.440634 5.047260 5.906989 0.000000 11.757501 9.726955 12.302080 13.305215 6.254555 7.579473 10.477162 12.222916 3.423204 4.789531 3.902200 5.784543 5.366586 2.178919 5.458603 3.448751 7.133157 1.095511 6.869354 2.177137 7.588031 8.597285 9.975320 8.497619 11.054270 10.929670 9.723162 2.510479 5.110957 4.358419 7.995199 0.000000 8.727012 6.563448 13.027450 12.702456 6.516587 6.662431 7.870248 12.216821 4.777312 3.425526 5.767330 3.926128 5.393069 5.454319 2.180371 7.118111 3.449920 6.864215 1.095310 7.581768 2.175301 7.989423 8.527373 9.062855 9.935964 10.761619 10.379225 5.121327 2.514299 7.930098 4.317922 7.547848 0.000000 10.757535 9.013848 10.230552 11.497044 5.160404 6.533075 9.481142 10.325684 3.914153 5.367288 3.420621 5.794974 4.780650 3.453220 6.493473 2.178993 7.203978 2.177998 7.771418 1.095185 8.072541 7.235959 8.678424 6.780028 9.541926 9.162203 7.838659 4.353254 6.546496 2.526914 7.798582 2.497583 8.672439 0.000000 6.368062 4.342451 11.267043 10.640141 5.543369 5.186621 5.655397 10.318133 5.369324 3.910123 5.796687 3.430868 4.821724 6.501819 3.447715 7.195303 2.173734 7.773682 2.177159 8.071624 1.094760 6.338968 6.549320 7.617742 7.914637 8.919586 8.800798 6.569101 4.351114 7.720460 2.451871 8.678538 2.500969 9.144028 0.000000 3.778179 1.781207 7.048790 6.764122 2.147260 1.036444 2.524871 6.213240 4.861382 4.243897 4.115083 2.808007 2.638128 6.256044 5.163899 5.061818 2.557658 6.910460 5.014473 6.410098 3.896056 2.050359 2.601048 3.350691 4.006430 4.757781 4.510438 6.983544 6.222614 4.970253 1.840363 8.004502 6.004491 7.233244 4.291837 0.000000 5.804118 4.944913 4.842427 5.786762 2.410631 2.644317 4.702120 4.670780 5.671904 6.031643 4.280521 5.016471 3.671698 6.687883 7.374349 4.111771 5.680052 6.569961 7.827520 5.423895 7.092423 2.162735 3.441026 1.091127 3.930154 3.434353 2.170830 7.730120 8.200424 3.252981 5.371313 7.552676 8.917183 5.729537 7.751898 3.669320 0.000000 2.375583 3.949609 3.984962 2.449070 5.847289 4.641006 2.638100 2.701880 9.338953 8.933335 8.268452 7.509350 6.972848 10.662842 9.870465 8.702100 7.136723 11.000245 9.574739 10.111865 8.286759 3.476209 2.175617 3.932209 1.092889 2.173316 3.455516 11.520458 10.935636 8.089472 6.152972 12.073010 10.462010 10.616376 8.291842 4.714190 5.023031 0.000000 6.074802 6.161016 2.426364 3.980821 4.845972 4.613982 5.380661 2.697712 8.203849 8.519931 6.806843 7.409245 6.155238 9.190128 9.830575 6.505246 7.855142 8.960572 10.157613 7.711344 9.266466 3.461058 3.920206 2.173106 3.437911 2.174678 1.093001 10.245297 10.697129 5.524687 7.318841 9.882821 11.229125 7.809148 9.769715 5.482911 2.532420 4.340130 0.000000 C19H12N4O4 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 0 348.22769999999974 AuxInfo=1/0/N:18,19,20,21,14,15,16,17,27,24,25,26,9,10,11,12,22,23,13,6,5,8,7,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(13,14)(15,16)(24,25)(26,27)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,24.1,25.1,26.1,27.1/rA:39O1O1O1O1N2NNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;s1s2;s3s4;;s9;s9;s10;s5s11s12;s9;s10;s11;s12;s14;s15;s16s18;s17s19;s6;s7s22;s22;s23;s8s25;s24s26;s14;s15;s16;s17;s18;s19;s20;s21;s6;s24;s25;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3444300 0.0938144 0.0737321 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= 17391 NPrTT= 91554 LenC2= 13799 LenP2D= 43184. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 1.29D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 277 278 278 278 278 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1248.76078377643 -1247.82995540589 0.930828370537 -1244.19696524412 3.632990161773 -1248.85883130570 -4.661866061583 -1248.92432107092 -0.065489765218 -1249.26056276920 -0.336241698281 -1249.36989143176 -0.109328662559 -1249.38035591612 -0.010464484362 -1249.39306169312 -0.012705777003 -1249.39665481109 -0.003593117960 -1249.39730308920 -0.000648278113 -1249.39735864856 -0.000055559358 -1249.39738928691 -0.000030638350 -1249.39738837290 0.000000914004 -1249.39738759474 0.000000778167 -1249.39738575025 0.000001844489 -1249.39738195150 0.000003798747 -1249.39738427333 -0.000002321833 -1249.39739840030 -0.000014126962 -1249.39739550357 0.000002896725 -1249.39739832497 -0.000002821397 -1249.39739850520 -0.000000180237 -1249.39739850716 -0.000000001961 -1249.39739850742 -0.000000000259 -1249.39739850743 -0.000000000004 -1249.39739850745 -0.000000000021 -1249.39739850746 -0.000000000008 -1249.39739851 27 1.243722196211e+03 -7.301921505282e+03 2.614512400935e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 281944 IEndB= 281944 NGot= 402653184 MDV= 402474611 LenX= 402474611 LenY= 402387734 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. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 402652496 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 670000000 NMat= 120 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 120 NMatS0= 120 NMatT0= 0 NMatD0= 120 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.87D-14 1.00D-09 XBig12= 3.33D+03 3.65D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.87D-14 1.00D-09 XBig12= 1.24D+03 9.90D+00. 117 vectors produced by pass 2 Test12= 1.87D-14 1.00D-09 XBig12= 4.73D+00 1.83D-01. 117 vectors produced by pass 3 Test12= 1.87D-14 1.00D-09 XBig12= 5.48D-03 7.23D-03. 110 vectors produced by pass 4 Test12= 1.87D-14 1.00D-09 XBig12= 1.73D-06 1.34D-04. 34 vectors produced by pass 5 Test12= 1.87D-14 1.00D-09 XBig12= 1.05D-10 1.01D-06. 2 vectors produced by pass 6 Test12= 1.87D-14 1.00D-09 XBig12= 2.39D-14 2.36D-08. InvSVY: IOpt=1 It= 1 EMax= 9.95D-14 Solved reduced A of dimension 614 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 346.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 594.459 -4.689 355.063 0.144 0.089 89.791 1324.247 -47.832 899.600 0.541 -0.083 136.843 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6335.400S Fri Jan 5 00:19:55 2018 -18.82128 -18.82043 -18.80560 -18.80527 -14.23235 -14.21744 -14.10272 -14.07200 -10.01647 -10.00634 -9.99171 -9.98180 -9.96651 -9.96141 -9.95218 -9.94385 -9.94037 -9.93655 -9.93474 -9.93349 -9.93305 -9.93114 -9.92913 -9.92868 -9.92837 -9.92793 -9.92607 -1.12752 -1.11460 -0.98419 -0.96917 -0.95943 -0.86380 -0.83904 -0.80938 -0.79130 -0.77934 -0.74898 -0.73761 -0.71269 -0.69822 -0.67952 -0.67228 -0.65685 -0.63221 -0.60856 -0.58576 -0.57098 -0.56235 -0.54789 -0.54075 -0.52612 -0.50917 -0.50329 -0.49011 -0.48715 -0.48131 -0.47507 -0.47226 -0.46309 -0.45366 -0.43790 -0.43315 -0.43017 -0.42772 -0.41816 -0.41361 -0.40915 -0.40248 -0.39552 -0.39070 -0.38973 -0.36744 -0.36083 -0.34811 -0.33888 -0.33835 -0.32590 -0.31682 -0.31200 -0.29031 -0.28970 -0.28536 -0.27811 -0.27214 -0.26911 -0.26431 -0.26276 -0.25340 -0.25004 -0.24424 -0.22027 -0.21771 -0.15941 -0.14672 -0.11802 -0.08201 -0.07293 -0.05302 -0.04967 -0.02223 -0.00093 0.02324 0.04204 0.06067 0.06645 0.07929 0.08616 0.08866 0.09100 0.09725 0.10568 0.11204 0.11292 0.11366 0.12161 0.13018 0.13593 0.13763 0.14531 0.14974 0.15927 0.16002 0.17072 0.17936 0.18448 0.18618 0.19132 0.20197 0.20801 0.21566 0.22620 0.22702 0.23121 0.23877 0.23953 0.24327 0.25124 0.26184 0.26662 0.26785 0.27290 0.27495 0.27985 0.29050 0.29059 0.30023 0.30251 0.30604 0.30873 0.31134 0.31864 0.32892 0.33008 0.33439 0.34328 0.34577 0.34697 0.34884 0.35692 0.35739 0.36207 0.36295 0.36684 0.36720 0.37132 0.37433 0.37877 0.37951 0.38571 0.38782 0.39964 0.40447 0.41117 0.42481 0.42968 0.43318 0.43483 0.44699 0.44741 0.45204 0.46136 0.47880 0.48279 0.48687 0.49854 0.50471 0.51603 0.52322 0.53155 0.54687 0.54972 0.55894 0.56309 0.57147 0.57698 0.58066 0.58698 0.59171 0.59489 0.60269 0.60855 0.61674 0.62037 0.63007 0.63621 0.64392 0.66492 0.66599 0.67109 0.68086 0.68172 0.70078 0.72482 0.73110 0.73830 0.75558 0.76185 0.79537 0.80148 0.80718 0.82763 0.83138 0.86351 0.88153 0.88879 0.89976 0.91077 0.92173 0.92696 0.94140 0.95476 0.96333 0.97387 0.98378 0.99346 1.01108 1.03236 1.05045 1.06895 1.08014 1.09481 1.10769 1.12331 1.14064 1.15537 1.16881 1.17694 1.21166 1.21400 1.24242 1.24713 1.28206 1.31641 1.33050 1.33625 1.37502 1.40763 1.41729 1.44119 1.47136 1.49086 1.53302 1.57048 1.62121 1.74818 1.80251 22.20559 22.23063 22.43201 22.49869 22.51880 22.54011 22.55376 22.57618 22.59446 22.60951 22.61359 22.65744 22.66435 22.68623 22.70802 22.72054 22.72566 22.77255 22.79260 31.31972 31.34902 31.46428 31.53934 41.44278 41.44560 41.54024 41.56466 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 O O O O N N N N 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 -0.182194 -0.273149 -0.207967 -0.203102 0.018680 -0.395670 0.025642 0.016409 0.217758 0.221912 0.205733 0.232450 -0.288919 -0.390595 -0.410788 -0.417923 -0.334105 -0.228088 -0.221623 -0.231683 -0.286996 0.289967 0.270545 -0.279277 -0.497833 0.450407 -0.369564 0.249104 0.253793 0.271007 0.266458 0.232842 0.237174 0.235215 0.241629 0.356390 0.296479 0.335901 0.293984 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O O O N N N N C C C C C C C C C C C C C C C C C C C -0.182194 -0.273149 -0.207967 -0.203102 0.018680 -0.039281 0.025642 0.016409 0.217758 0.221912 0.205733 0.232450 -0.288919 -0.141491 -0.156995 -0.146916 -0.067647 0.004754 0.015551 0.003531 -0.045367 0.289967 0.270545 0.017201 -0.161932 0.450407 -0.075580 0.00000 3.38280792e+00 -5.58827317e-01 3.51495422e-03 5.94459188e+02 -4.68877226e+00 3.55062879e+02 1.44146870e-01 8.85263850e-02 8.97908038e+01 -0.0005 0.0003 0.0006 2.6834 6.1160 6.4210 18.2699 31.4897 50.7722 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.1275 31.4735 50.7708 56.6275 69.9476 76.0633 107.2546 130.0043 134.3481 147.3023 160.1081 172.2954 177.2719 238.8226 269.4115 304.1103 308.7367 351.5204 363.5168 381.2287 404.1500 411.3983 416.9721 437.1851 443.0077 477.3983 497.4217 509.4058 514.9795 555.9992 564.3029 615.4592 619.8049 636.9942 650.1899 656.4698 659.9663 681.3493 706.4416 724.9904 726.5943 742.5515 753.5141 760.0528 776.1050 793.9753 810.0782 827.3039 828.5225 862.7802 884.0252 889.5479 898.0387 947.5610 953.0305 961.5328 963.6272 993.2579 994.2711 995.3576 1011.7337 1022.2321 1033.4912 1046.1687 1058.6436 1099.8911 1100.9316 1111.7431 1136.4326 1155.1196 1170.6413 1171.9007 1192.1371 1210.9456 1216.8501 1231.7752 1252.5683 1297.0482 1299.3069 1313.1020 1338.3150 1359.5177 1374.4843 1385.9818 1409.2652 1439.9839 1446.2512 1447.9309 1465.2506 1474.7906 1481.5386 1508.7748 1549.4403 1582.2841 1588.3080 1598.2935 1614.0131 1618.9001 1621.9331 3130.6852 3134.1570 3142.6262 3147.9149 3156.0616 3159.9094 3170.1883 3174.5608 3181.1398 3188.7753 3201.9745 3288.6443 8.1606 6.5413 7.3545 12.6408 6.6477 7.8456 5.4677 8.8300 3.7183 7.6900 5.5630 7.0986 9.8532 5.5255 5.0866 6.5144 9.2530 4.5318 12.4889 10.0061 2.9932 7.1416 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