Gaussian 09 GINC-KIMIK2066 CBGUSER 000131027 EM64L-G09RevD.01 16-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 440.3827999999998 0 1 AuxInfo=1/0/N:25,26,22,28,29,23,18,20,16,17,24,19,27,21,14,15,12,13,4,5,9,10,11,6,7,8,1,3,2/E:(1,2)(4,5)(19,20)(22,23)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1,20.1,22.1,23.1,25.1,26.1/rA:41SSSO1O1OO1O1OO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1;s1;s2;s2;s2;s3;s3;s3;s1;s1;s12;s13s14;s12;s13;s14;s16;s15;s2s17;s18s19;s20s21;s19;s24;s24;s3;s25s27;s26s27;s16;s17;s18;s20;s22;s23;s25;s26;s28;s29;s6;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9319.inp" -scrdir="/scratch/" chk=000131027.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000131027 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 32 32 32 16 16 16 16 16 16 16 16 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 31.9720718 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 1 1 2 2 2 2 3 3 3 3 6 9 12 12 13 13 14 14 15 16 16 17 17 18 18 19 19 20 20 21 22 23 24 24 25 25 26 26 27 27 28 29 4 5 12 13 6 7 8 21 9 10 11 27 40 41 14 16 15 17 15 18 20 19 30 21 31 22 32 22 24 23 33 23 34 35 25 26 28 36 29 37 28 29 38 39 1.4456 1.4454 1.7552 1.7552 1.6346 1.4552 1.4543 1.7475 1.6349 1.4556 1.4545 1.7463 0.9861 0.9861 1.4073 1.3789 1.4074 1.3789 1.4637 1.3874 1.3874 1.3924 1.0838 1.3923 1.0835 1.4023 1.0855 1.4064 1.4474 1.4023 1.0855 1.4066 1.0875 1.0873 1.3946 1.3946 1.395 1.0864 1.3949 1.0865 1.3949 1.3948 1.0864 1.0864 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 4 4 4 5 5 12 6 6 6 7 7 8 9 9 9 10 10 11 2 3 1 1 14 1 1 15 12 12 15 13 13 14 12 12 19 13 13 21 14 14 22 16 16 22 15 15 23 2 2 17 18 18 19 20 20 21 19 19 25 24 24 28 24 24 29 3 3 28 25 25 27 26 26 27 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 6 9 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 28 28 28 29 29 29 5 12 13 12 13 13 7 8 21 8 21 21 10 11 27 11 27 27 40 41 14 16 16 15 17 17 15 18 18 14 20 20 19 30 30 21 31 31 22 32 32 22 24 24 23 33 33 17 23 23 19 34 34 21 35 35 25 26 26 28 36 36 29 37 37 28 29 29 27 38 38 27 39 39 124.808 108.4087 108.4075 108.4433 108.4346 93.9614 106.988 108.1214 105.1782 120.7154 107.9423 106.8955 106.9586 108.0912 105.2118 120.6703 107.9801 106.9395 115.3937 115.39 109.953 125.5244 124.5226 109.9494 125.5282 124.5224 113.067 118.0094 128.9236 113.0692 118.0118 128.919 116.6565 119.5526 123.7678 116.6568 120.8295 122.5124 119.0047 121.4834 119.5104 120.6617 119.7622 119.5761 119.0057 121.5112 119.483 119.7381 119.5977 120.6642 121.1451 116.7441 122.08 121.1391 118.1514 120.7079 119.974 119.9869 120.0391 119.9761 122.6783 117.3178 119.9834 122.5924 117.3951 119.9951 120.0061 119.9988 120.002 118.7546 121.2434 120.0006 118.7078 121.2855 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D109 D110 4 4 5 5 13 13 4 4 5 5 12 12 7 8 21 6 6 7 7 8 8 10 11 27 9 9 10 10 11 11 1 1 16 16 1 1 14 14 1 1 17 17 1 1 15 15 12 12 18 18 12 12 15 15 13 13 14 14 12 12 30 30 13 13 31 31 14 14 32 32 16 16 24 24 16 16 22 22 15 15 33 33 2 2 17 17 19 19 26 26 19 19 25 25 24 24 36 36 24 24 37 37 3 3 29 29 3 3 28 28 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 12 12 12 12 12 12 13 13 13 13 13 13 6 6 6 21 21 21 21 21 21 9 9 9 27 27 27 27 27 27 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 15 15 15 15 18 18 18 18 20 20 20 20 19 19 19 19 21 21 21 21 22 22 22 22 22 22 22 22 24 24 24 24 23 23 23 23 23 23 23 23 25 25 25 25 26 26 26 26 28 28 28 28 29 29 29 29 28 28 28 28 29 29 29 29 14 16 14 16 14 16 15 17 15 17 15 17 40 40 40 17 23 17 23 17 23 41 41 41 28 29 28 29 28 29 15 18 15 18 19 30 19 30 14 20 14 20 21 31 21 31 13 20 13 20 22 32 22 32 23 33 23 33 22 24 22 24 2 23 2 23 19 34 19 34 18 34 18 34 25 26 25 26 21 35 21 35 20 35 20 35 28 36 28 36 29 37 29 37 27 38 27 38 27 39 27 39 25 38 25 38 26 39 26 39 -110.8809 69.0684 110.9443 -69.1065 0.0137 179.9629 110.8943 -69.1099 -110.9394 69.0564 -0.0012 179.9946 -52.7558 175.797 61.8665 90.0068 -89.9964 -156.0363 23.9606 -24.778 155.2189 -52.8354 175.8159 61.8324 -90.0016 90.0135 23.9545 -156.0304 155.213 -24.7719 -0.0224 179.9744 -179.9723 0.0245 -179.9632 -1.6466 -0.0211 178.2955 -0.0114 179.9568 179.9928 -0.0391 -179.9715 0.4439 0.0237 -179.5609 0.0224 -179.9415 -179.974 0.0622 -0.0138 179.5431 179.9825 -0.4606 0.0315 179.9084 179.9939 -0.1292 0.0076 -179.9726 -178.2307 1.789 179.9948 -0.002 -0.4281 179.575 0.0018 178.0233 -179.564 -1.5425 0.0015 -177.9132 179.9817 2.067 -150.0145 30.0207 30.0051 -149.9597 -0.0121 179.5237 -179.8915 -0.3558 179.9999 0.476 -0.0033 -179.5272 -179.9651 2.0014 -0.0003 -178.0338 179.9697 1.9839 0.0049 -177.9809 -0.0001 -179.9951 178.1369 -1.8581 -0.0091 -179.1227 178.0797 -1.034 -179.9889 0.006 -0.004 179.9909 179.9935 -0.9162 0.0086 179.0989 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 238 246 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 41 41 41 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= 22155 NPrTT= 112270 LenC2= 15569 LenP2D= 47222. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 338 RedAO= T EigKep= 2.97D-04 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 238 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00198 0.00818 0.01059 0.01265 0.01367 0.01556 0.01707 0.01717 0.01753 0.01764 0.01774 0.01818 0.01912 0.01969 0.01980 0.02035 0.02042 0.02081 0.02091 0.02152 0.02158 0.02160 0.02162 0.02162 0.02164 0.02165 0.02185 0.02210 0.02234 0.02272 0.02290 0.02302 0.09540 0.09605 0.10399 0.10619 0.10655 0.10820 0.12789 0.13236 0.13452 0.15629 0.15799 0.15881 0.15982 0.15991 0.15993 0.15997 0.16001 0.16005 0.16009 0.16017 0.16037 0.16078 0.18254 0.18736 0.20173 0.21698 0.22013 0.22452 0.22512 0.23102 0.23621 0.23953 0.24525 0.24641 0.24716 0.24994 0.25002 0.25005 0.25007 0.25065 0.25881 0.25994 0.29152 0.29581 0.30333 0.30806 0.35109 0.35140 0.35234 0.35235 0.35238 0.35268 0.35343 0.35356 0.35566 0.35588 0.35611 0.38706 0.39017 0.40694 0.42329 0.42490 0.42704 0.42778 0.43769 0.44480 0.44874 0.45751 0.45834 0.46450 0.46519 0.46604 0.46868 0.47378 0.47754 0.48444 0.49246 0.50227 0.50516 0.54547 0.85011 0.93562 0.94008 0.95478 0.97970 RFO step: Lambda=-2.19294352D-07. 1 2 0.00092953 0.00000061 0.00000045 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 3.07997 3.08071 3.60017 3.61636 3.50349 3.05569 3.05310 3.54432 3.51151 3.05643 3.05586 3.53803 1.89309 1.89289 2.66827 2.62783 2.67444 2.63453 2.79814 2.67302 2.67511 2.69560 2.06799 2.66014 2.06896 2.66323 2.06875 2.69267 2.81387 2.66713 2.06744 2.65603 2.06878 2.06818 2.68945 2.68959 2.66265 2.06855 2.66301 2.06886 2.65152 2.65162 2.06789 2.06777 2.07679 1.94563 1.94097 1.93866 1.94245 1.54986 1.90321 1.90371 1.65277 2.11651 1.91258 1.91833 1.89829 1.89642 1.66324 2.10994 1.91917 1.92366 1.88703 1.87959 1.93345 2.17038 2.17935 1.93005 2.17717 2.17594 2.00877 2.04168 2.23274 2.00265 2.06134 2.21918 2.05858 2.11330 2.11077 1.99972 2.15726 2.12609 2.09066 2.10469 2.08779 2.06599 2.10520 2.11199 2.08856 2.10723 2.08739 2.05979 2.05435 2.16896 2.13012 2.07269 2.07987 2.07181 2.11802 2.09326 2.10362 2.10451 2.07503 2.11281 2.09458 2.07526 2.11239 2.09555 2.07463 2.06007 2.06258 2.16038 2.05276 2.12370 2.10645 2.05297 2.12224 2.10795 -1.95745 1.17889 1.96570 -1.18114 0.00381 3.14015 1.96198 -1.17113 -1.96200 1.18809 -0.00368 -3.13678 1.23954 -1.10715 -3.07858 1.56981 -1.58518 -2.75629 0.37191 -0.38917 2.73902 1.20625 -1.12190 -3.10162 -1.58485 1.57502 0.37290 -2.75042 2.74151 -0.38181 -0.00313 3.13808 -3.13944 0.00177 -3.13826 -0.03163 -0.00265 3.10398 0.00277 3.13956 3.13588 -0.01052 3.13857 -0.01924 0.00664 3.13202 0.00023 -3.13605 -3.14093 0.00599 -0.00007 3.13115 3.14108 -0.01089 0.00888 -3.13601 -3.13820 0.00010 0.00180 -3.13783 -3.10488 0.03867 3.12579 -0.00145 0.00009 -3.12715 -0.00062 3.10646 -3.13194 -0.02486 -0.00026 -3.10720 3.13937 0.03242 -2.55608 0.57919 0.58752 -2.56039 -0.00424 -3.13044 3.14061 0.01442 -3.12684 -0.00042 0.00044 3.12686 -3.13996 0.03709 0.00785 -3.09829 3.13810 0.03473 -0.00971 -3.11307 -0.00204 -3.11850 3.10448 -0.01198 0.00565 3.14023 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0.00220 0.00223 -0.00106 -0.00098 -0.00096 -0.00088 -0.00085 -0.00077 -0.00153 -0.00164 -0.00148 -0.00004 0.00001 -0.00014 -0.00010 -0.00003 0.00001 0.00007 0.00016 0.00003 0.00013 -0.00004 0.00008 0.00000 0.00013 0.00004 -0.00004 0.00002 -0.00006 -0.00011 0.00003 -0.00010 0.00004 -0.00007 0.00002 -0.00018 -0.00009 -0.00004 -0.00019 0.00006 -0.00009 0.00026 -0.00004 0.00017 -0.00013 -0.00020 0.00018 -0.00033 0.00005 0.00013 0.00005 0.00000 -0.00009 -0.00016 -0.00023 -0.00001 -0.00008 0.00029 0.00036 -0.00010 -0.00003 0.00009 -0.00042 0.00048 -0.00002 -0.00031 -0.00014 -0.00001 0.00016 0.00007 -0.00010 0.00015 -0.00002 -0.00019 -0.00019 0.00030 0.00030 0.00032 0.00009 -0.00017 -0.00040 -0.00032 0.00006 -0.00032 0.00006 0.00007 -0.00013 0.00030 0.00009 0.00027 -0.00011 0.00023 -0.00015 -0.00015 0.00006 -0.00010 0.00010 -0.00001 -0.00005 -0.00011 -0.00001 -0.00027 -0.00035 0.00011 -0.00018 -0.00046 -0.00025 0.00007 -0.00010 0.00000 -0.00001 0.00004 0.00004 0.00005 -0.00001 0.00008 -0.00003 -0.00004 -0.00002 0.00003 0.00003 0.00003 0.00002 0.00000 0.00001 0.00008 0.00001 0.00001 0.00003 -0.00001 0.00001 0.00003 -0.00002 0.00000 -0.00001 0.00000 0.00003 0.00005 0.00003 0.00001 0.00001 -0.00015 0.00010 -0.00001 -0.00001 0.00012 0.00000 0.00003 -0.00020 0.00017 0.00009 -0.00013 0.00006 -0.00022 0.00005 0.00017 0.00012 0.00005 -0.00015 0.00004 0.00012 0.00007 0.00009 -0.00015 0.00003 0.00007 -0.00010 -0.00005 0.00012 -0.00008 -0.00004 0.00001 0.00002 0.00005 0.00008 -0.00013 0.00015 -0.00010 -0.00005 -0.00001 -0.00004 0.00005 0.00006 -0.00020 0.00015 0.00003 0.00002 -0.00005 0.00012 0.00002 -0.00014 -0.00007 0.00002 0.00004 0.00004 -0.00007 0.00003 0.00013 -0.00012 -0.00001 -0.00001 0.00004 -0.00003 -0.00001 -0.00004 0.00006 0.00000 0.00010 -0.00010 0.00005 -0.00006 -0.00001 0.00007 -0.00006 -0.00001 -0.00005 0.00000 0.00008 0.00013 -0.00005 0.00000 0.00012 0.00011 0.00001 0.00000 0.00002 0.00001 0.00222 0.00223 0.00215 -0.00113 -0.00104 -0.00105 -0.00097 -0.00100 -0.00091 -0.00186 -0.00188 -0.00179 -0.00004 0.00001 -0.00020 -0.00015 -0.00013 -0.00007 0.00007 0.00014 0.00002 0.00009 -0.00002 0.00017 0.00004 0.00022 0.00002 -0.00006 0.00003 -0.00005 -0.00009 0.00014 -0.00009 0.00013 -0.00006 0.00003 -0.00014 -0.00005 -0.00003 -0.00018 0.00005 -0.00009 0.00029 -0.00004 0.00019 -0.00013 -0.00022 0.00018 -0.00041 -0.00001 0.00011 0.00001 -0.00011 -0.00021 -0.00016 -0.00019 -0.00001 -0.00004 0.00029 0.00032 -0.00011 -0.00008 0.00022 -0.00031 0.00062 0.00010 -0.00036 -0.00019 -0.00004 0.00013 0.00012 -0.00005 0.00021 0.00005 -0.00022 -0.00023 0.00029 0.00028 0.00037 0.00007 -0.00014 -0.00044 -0.00038 0.00000 -0.00037 0.00001 0.00009 -0.00012 0.00038 0.00017 0.00039 0.00001 0.00034 -0.00004 -0.00025 -0.00004 -0.00019 0.00002 3.07996 3.08066 3.60007 3.61635 3.50322 3.05534 3.05322 3.54414 3.51105 3.05618 3.05593 3.53793 1.89309 1.89288 2.66831 2.62788 2.67449 2.63452 2.79822 2.67299 2.67507 2.69558 2.06802 2.66017 2.06899 2.66325 2.06876 2.69268 2.81394 2.66714 2.06745 2.65607 2.06877 2.06819 2.68949 2.68958 2.66265 2.06855 2.66302 2.06889 2.65157 2.65164 2.06790 2.06778 2.07663 1.94573 1.94096 1.93865 1.94257 1.54985 1.90324 1.90351 1.65294 2.11660 1.91245 1.91839 1.89807 1.89647 1.66340 2.11006 1.91922 1.92351 1.88707 1.87970 1.93352 2.17046 2.17919 1.93007 2.17724 2.17584 2.00872 2.04181 2.23266 2.00261 2.06136 2.21921 2.05863 2.11338 2.11064 1.99987 2.15716 2.12604 2.09064 2.10465 2.08784 2.06605 2.10500 2.11214 2.08859 2.10724 2.08735 2.05992 2.05436 2.16882 2.13005 2.07271 2.07991 2.07185 2.11795 2.09328 2.10375 2.10439 2.07503 2.11280 2.09462 2.07523 2.11238 2.09551 2.07469 2.06007 2.06268 2.16028 2.05281 2.12364 2.10645 2.05304 2.12219 2.10794 -1.95751 1.17889 1.96578 -1.18101 0.00376 3.14015 1.96210 -1.17101 -1.96199 1.18809 -0.00367 -3.13678 1.24176 -1.10492 -3.07642 1.56868 -1.58622 -2.75734 0.37094 -0.39017 2.73811 1.20439 -1.12378 -3.10341 -1.58489 1.57503 0.37270 -2.75056 2.74139 -0.38188 -0.00306 3.13822 -3.13942 0.00186 -3.13828 -0.03147 -0.00261 3.10420 0.00280 3.13950 3.13591 -0.01057 3.13848 -0.01910 0.00654 3.13215 0.00016 -3.13602 -3.14107 0.00593 -0.00010 3.13097 3.14113 -0.01098 0.00916 -3.13605 -3.13800 -0.00003 0.00158 -3.13766 -3.10529 0.03865 3.12590 -0.00143 -0.00002 -3.12735 -0.00078 3.10627 -3.13196 -0.02490 0.00003 -3.10689 3.13925 0.03234 -2.55587 0.57889 0.58815 -2.56028 -0.00460 -3.13063 3.14057 0.01454 -3.12672 -0.00046 0.00065 3.12691 -3.14018 0.03686 0.00814 -3.09801 3.13847 0.03481 -0.00985 -3.11351 -0.00242 -3.11850 3.10411 -0.01197 0.00574 3.14011 3.10985 -0.03897 -3.12403 -0.00768 -0.00187 3.11448 3.12236 -0.01207 0.00022 -3.13421 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000173 0.000022 0.008069 0.000929 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.314195e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 1 1 2 2 2 2 3 3 3 3 6 9 12 12 13 13 14 14 15 16 16 17 17 18 18 19 19 20 20 21 22 23 24 24 25 25 26 26 27 27 28 29 4 5 12 13 6 7 8 21 9 10 11 27 40 41 14 16 15 17 15 18 20 19 30 21 31 22 32 22 24 23 33 23 34 35 25 26 28 36 29 37 28 29 38 39 1.6298 1.6302 1.9051 1.9137 1.854 1.617 1.6156 1.8756 1.8582 1.6174 1.6171 1.8722 1.0018 1.0017 1.412 1.3906 1.4153 1.3941 1.4807 1.4145 1.4156 1.4265 1.0943 1.4077 1.0948 1.4093 1.0947 1.4249 1.489 1.4114 1.094 1.4055 1.0948 1.0944 1.4232 1.4233 1.409 1.0946 1.4092 1.0948 1.4031 1.4032 1.0943 1.0942 -DE/DX = 0.0001|-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 = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 4 4 4 5 5 12 6 6 6 7 7 8 9 9 9 10 10 11 2 3 1 1 14 1 1 15 12 12 15 13 13 14 12 12 19 13 13 21 14 14 22 16 16 22 15 15 23 2 2 17 18 18 19 20 20 21 19 19 25 24 24 28 24 24 29 3 3 28 25 25 27 26 26 27 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 6 9 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 28 28 28 29 29 29 5 12 13 12 13 13 7 8 21 8 21 21 10 11 27 11 27 27 40 41 14 16 16 15 17 17 15 18 18 14 20 20 19 30 30 21 31 31 22 32 32 22 24 24 23 33 33 17 23 23 19 34 34 21 35 35 25 26 26 28 36 36 29 37 37 28 29 29 27 38 38 27 39 39 118.9912 111.4766 111.2094 111.0768 111.294 88.8002 109.0458 109.0747 94.6969 121.2671 109.5826 109.9124 108.7643 108.657 95.2966 120.8906 109.9604 110.2178 108.1187 107.6924 110.7786 124.3534 124.8673 110.5835 124.7426 124.672 115.0939 116.9797 127.9264 114.7432 118.1063 127.1498 117.9478 121.0831 120.9382 114.5754 123.602 121.8159 119.7859 120.5898 119.6217 118.3724 120.6191 121.0084 119.6658 120.7351 119.5988 118.0175 117.7055 124.2721 122.0468 118.7563 119.1679 118.706 121.3534 119.9347 120.5288 120.5796 118.8907 121.0552 120.0107 118.9036 121.0307 120.0662 118.8676 118.0335 118.1769 123.7807 117.6142 121.6789 120.691 117.6264 121.5957 120.7767 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 4 4 5 5 13 13 4 4 5 5 12 12 7 8 21 6 6 7 7 8 8 10 11 27 9 9 10 10 11 11 1 1 16 16 1 1 14 14 1 1 17 17 1 1 15 15 12 12 18 18 12 12 15 15 13 13 14 14 12 12 30 30 13 13 31 31 14 14 32 32 16 16 24 24 16 16 22 22 15 15 33 33 2 2 17 17 19 19 26 26 19 19 25 25 24 24 36 36 24 24 37 37 3 3 29 29 3 3 28 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 12 12 12 12 12 12 13 13 13 13 13 13 6 6 6 21 21 21 21 21 21 9 9 9 27 27 27 27 27 27 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 15 15 15 15 18 18 18 18 20 20 20 20 19 19 19 19 21 21 21 21 22 22 22 22 22 22 22 22 24 24 24 24 23 23 23 23 23 23 23 23 25 25 25 25 26 26 26 26 28 28 28 28 29 29 29 29 28 28 28 28 29 29 29 14 16 14 16 14 16 15 17 15 17 15 17 40 40 40 17 23 17 23 17 23 41 41 41 28 29 28 29 28 29 15 18 15 18 19 30 19 30 14 20 14 20 21 31 21 31 13 20 13 20 22 32 22 32 23 33 23 33 22 24 22 24 2 23 2 23 19 34 19 34 18 34 18 34 25 26 25 26 21 35 21 35 20 35 20 35 28 36 28 36 29 37 29 37 27 38 27 38 27 39 27 39 25 38 25 38 26 39 26 -112.1538 67.5455 112.6265 -67.6743 0.2181 179.9173 112.4129 -67.1006 -112.4141 68.0724 -0.211 -179.7245 71.0206 -63.4353 -176.3894 89.9436 -90.824 -157.9238 21.3086 -22.2981 156.9343 69.1132 -64.2799 -177.7096 -90.8052 90.2418 21.3657 -157.5873 157.0771 -21.8759 -0.1791 179.7985 -179.8765 0.1012 -179.8091 -1.8123 -0.1519 177.8449 0.159 179.8835 179.6729 -0.6026 179.8266 -1.1023 0.3804 179.4514 0.0129 -179.6822 -179.9618 0.343 -0.0038 179.4017 179.9706 -0.6239 0.5086 -179.6804 -179.8053 0.0057 0.1031 -179.7847 -177.8968 2.2155 179.0948 -0.0829 0.0053 -179.1724 -0.0357 177.9869 -179.447 -1.4244 -0.0149 -178.0296 179.8724 1.8577 -146.4527 33.1854 33.6625 -146.6994 -0.2429 -179.3607 179.9439 0.826 -179.1547 -0.0239 0.0253 179.1561 -179.9064 2.1249 0.4495 -177.5192 179.7998 1.9901 -0.5562 -178.3659 -0.1169 -178.6771 177.8738 -0.6863 0.3236 179.922 178.1591 -2.2425 -179.0158 -0.4407 -0.1262 178.4489 178.912 -0.6898 0.0239 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 440.3827999999998 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9.080252 8.496365 7.575717 7.814521 7.444255 1.390590 4.048809 2.484437 3.767845 0.000000 2.940529 2.824850 12.400180 3.625220 3.634756 3.490369 4.105249 3.144634 12.876338 13.152844 12.816272 4.052673 1.394135 3.768934 2.488256 5.415552 0.000000 4.086922 7.179204 8.392481 5.057811 5.056392 7.573350 7.699778 8.027295 8.633126 8.941245 9.271808 2.409718 3.797822 1.414503 2.601546 2.851192 5.059933 0.000000 4.224742 8.951231 6.154810 4.924355 4.918446 9.301156 9.728489 9.495160 6.608298 6.870820 6.879161 2.414085 4.996552 2.868123 4.339918 1.426451 6.390642 2.479434 0.000000 4.102753 4.139462 11.513022 5.073913 5.074379 4.680123 4.516407 5.254248 11.774578 12.091314 12.265861 3.795342 2.427872 2.593861 1.415605 5.051483 2.877092 3.205049 5.394601 0.000000 4.190917 1.875572 13.215808 4.896556 4.905297 2.743068 2.857526 2.862190 13.598648 13.895972 13.759539 4.927885 2.357447 4.259460 2.787120 6.318336 1.407684 5.323441 7.085730 2.423447 0.000000 4.652285 8.503986 6.997908 5.494935 5.491452 8.864879 9.084809 9.257516 7.250696 7.549393 7.929013 2.755404 4.864313 2.442860 3.855686 2.448843 6.211016 1.409319 1.424898 4.605028 6.633312 0.000000 4.683715 2.818591 12.856209 5.525284 5.530411 3.495088 3.125399 4.100759 13.139235 13.454247 13.551240 4.870764 2.781004 3.852525 2.444114 6.211745 2.487034 4.607558 6.710240 1.411386 1.405512 5.999560 0.000000 5.457338 10.426796 4.665792 5.990742 5.982455 10.751630 11.215031 10.924458 5.193341 5.429804 5.437174 3.787538 6.432477 4.357094 5.828279 2.532913 7.824401 3.840213 1.489034 6.868585 8.565759 2.536459 8.195780 0.000000 6.645518 11.330863 4.127554 7.063444 7.320526 11.536990 12.037811 11.964338 4.688789 4.527955 5.240607 4.895414 7.451323 5.220376 6.688681 3.762050 8.838667 4.414036 2.528970 7.570637 9.459323 3.030054 8.944535 1.423197 0.000000 5.760645 11.091920 4.129241 6.273538 5.954758 11.512130 11.963000 11.406021 4.686511 5.237644 4.538835 4.381800 7.026664 5.232292 6.641601 3.021935 8.385566 4.958126 2.529672 7.798625 9.272325 3.765651 9.058991 1.423270 2.451220 0.000000 8.009272 13.203556 1.872243 8.349061 8.338404 13.495874 14.005443 13.640988 2.756909 2.861589 2.865812 6.503473 9.172650 7.150700 8.621343 5.157949 10.556115 6.545281 4.282698 9.646305 11.349042 5.162769 10.985344 2.793664 2.405583 2.405946 0.000000 7.853098 12.713280 2.818395 8.193038 8.415222 12.914641 13.436068 13.303634 3.511303 3.138174 4.104864 6.180981 8.788558 6.601772 8.075542 4.947694 10.178628 5.808915 3.826994 8.974968 10.842981 4.412588 10.348796 2.465712 1.409012 2.837980 1.403123 0.000000 7.112907 12.498947 2.820494 7.516828 7.246492 12.892751 13.368485 12.799165 3.506717 4.104495 3.149569 5.778974 8.428271 6.611370 8.036335 4.405998 9.784203 6.236235 3.827468 9.169969 10.678853 4.951383 10.448911 2.465645 2.837603 1.409205 1.403174 2.475288 0.000000 3.096804 8.697157 6.723955 3.514011 3.532072 9.034331 9.762906 8.893809 7.457672 7.644891 6.954429 2.168553 4.612337 3.467477 4.607112 1.094331 5.900089 3.944909 2.199407 5.960371 6.957195 3.451575 7.023713 2.769095 4.070488 2.776026 4.995192 5.044896 4.062891 0.000000 3.160540 2.956296 12.907444 3.585275 3.587731 3.573850 4.437254 2.717047 13.448204 13.711455 13.202355 4.655636 2.198121 4.636089 3.489681 5.942279 1.094845 5.991104 7.060651 3.971762 2.192093 7.049375 3.476150 8.435864 9.522188 8.862774 11.096099 10.819406 10.238506 6.253053 0.000000 4.928003 7.113033 9.096134 5.905138 5.900801 7.507857 7.418606 8.132626 9.223164 9.549335 10.085424 3.415623 4.260796 2.185247 2.890557 3.945727 5.359356 1.094738 3.462380 2.979158 5.334422 2.170204 4.368664 4.706109 5.068717 5.890537 7.291312 6.434658 7.106006 5.039557 6.379899 0.000000 4.935210 4.989668 11.361495 5.912431 5.910437 5.466225 5.098937 6.215196 11.528663 11.858308 12.240234 4.250132 3.430441 2.878948 2.187210 5.340988 3.971092 2.975678 5.394839 1.094043 3.416195 4.363934 2.171243 6.807057 7.342469 7.856605 9.519551 8.736344 9.176707 6.346087 5.065701 2.392268 0.000000 5.745344 9.334501 6.709111 6.564873 6.547514 9.684631 9.791295 10.174888 6.810246 7.133814 7.818233 3.849776 5.866307 3.427193 4.752960 3.440542 7.180166 2.160823 2.179295 5.299009 7.483116 1.094753 6.710380 2.744533 2.756437 4.048985 4.970852 4.041340 5.020929 4.360769 8.062475 2.477213 4.858177 0.000000 5.777916 2.912062 13.692067 6.589587 6.589108 3.553032 2.654080 4.392133 13.912268 14.240412 14.455436 5.887362 3.874817 4.772507 3.446155 7.197645 3.462729 5.334411 7.584341 2.190256 2.169896 6.743616 1.094433 9.055816 9.718352 9.978958 11.828174 11.123735 11.354329 8.052128 4.358232 4.901481 2.521302 7.343060 0.000000 6.779854 11.047879 4.980012 7.176762 7.638683 11.162992 11.677502 11.813651 5.487715 5.110424 6.200846 4.964983 7.340518 5.027897 6.439837 4.053191 8.699232 4.050632 2.747848 7.171005 9.187026 2.767185 8.555192 2.186798 1.094631 3.446473 3.397850 2.162055 3.931778 4.566624 9.461821 4.536017 6.833354 2.285787 9.253465 0.000000 5.163380 10.613330 4.982445 5.762665 5.121375 11.131925 11.538062 10.794566 5.461206 6.206035 5.131028 4.034200 6.563261 5.050515 6.354359 2.756850 7.871377 5.038656 2.749968 7.589447 8.846078 4.057012 8.765307 2.187596 3.447166 1.094793 3.398124 3.932444 2.161969 2.295958 8.258785 6.035722 7.775229 4.550001 9.729897 4.358431 0.000000 8.781048 13.464539 2.929337 9.066476 9.428198 13.591826 14.137086 14.135032 3.584333 2.683715 4.411158 7.071673 9.621099 7.375959 8.830803 5.899627 11.002863 6.471191 4.718335 9.637830 11.596273 5.103396 11.023818 3.465628 2.191392 3.931807 2.175677 1.094279 3.457966 6.052009 11.683045 6.976043 9.312505 4.567966 11.743221 2.512929 5.026317 0.000000 7.595318 13.107239 2.934435 7.977589 7.533449 13.557323 14.022402 13.292054 3.568187 4.419000 2.705080 6.447881 9.037818 7.390079 8.766948 5.091391 10.356158 7.133031 4.718316 9.953164 11.325315 5.905381 11.186984 3.465116 3.931589 2.190641 2.176577 3.458611 1.094214 4.577701 10.725892 8.035823 10.025979 6.033837 12.122567 5.025630 2.511455 4.347972 0.000000 7.075649 2.365572 16.317030 7.072941 7.854091 1.001782 3.090203 3.031934 16.898694 16.853563 16.822264 8.115882 5.580723 7.562504 6.160779 9.460570 4.373342 8.573422 10.292680 5.647582 3.651204 9.866539 4.410337 11.739040 12.527870 12.481782 14.476281 13.902087 13.860723 9.969165 4.304860 8.491002 6.404059 10.683262 4.340196 12.151283 12.082163 14.576694 14.509616 0.000000 11.373639 16.449224 2.363818 11.869957 11.446658 16.906040 17.115425 16.874364 1.001676 3.067872 3.028381 9.859672 12.487438 10.394995 11.857497 8.556041 13.865688 9.629482 7.606813 12.772369 14.596038 8.246849 14.137490 6.184237 5.651012 5.632739 3.660016 4.417655 4.392670 8.401031 14.425249 10.204534 12.517048 7.783753 14.906208 6.419128 6.368475 4.359278 4.307269 17.897292 0.000000 0.5101066 0.0377607 0.0362831 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= 290 290 291 293 293 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 22155 NPrTT= 112270 LenC2= 15244 LenP2D= 45816. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 338 RedAO= T EigKep= 3.61D-04 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 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= 289 289 289 289 291 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -2485.23021243162 -2484.90507560183 0.325136829792 -2486.10158691419 -1.196511312357 -2486.24699433484 -0.145407420647 -2486.52120135915 -0.274207024310 -2486.54154724998 -0.020345890836 -2486.54658979440 -0.005042544418 -2486.54743190776 -0.000842113361 -2486.54755951591 -0.000127608154 -2486.54756609601 -0.000006580095 -2486.54756715040 -0.000001054385 -2486.54734171438 0.000225436016 -2486.54736502021 -0.000023305833 -2486.54736250784 0.000002512375 -2486.54736522948 -0.000002721646 -2486.54736531905 -0.000000089564 -2486.54736532002 -0.000000000977 -2486.54736532035 -0.000000000331 -2486.54736532031 0.000000000044 -2486.54736532032 -0.000000000009 -2486.54736532 20 2.482801960827e+03 -1.209215224790e+04 4.004161855367e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 365420 IEndB= 365420 NGot= 402653184 MDV= 402418987 LenX= 402418987 LenY= 402304302 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 2.06758300e-01 -4.30416092e+00 -1.06980427e-02 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 16 16 16 8 8 8 8 8 8 8 8 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 -0.002529286 -0.113080246 0.009515382 0.065300847 -0.015473485 -0.028428247 -0.067860442 -0.020563166 0.026287582 0.001728101 0.089719320 -0.176042702 0.004892859 0.118656458 0.157768720 -0.018327504 0.009428379 -0.083559033 -0.076635078 -0.130630006 0.077219616 -0.025592422 0.152986720 0.042527247 0.024970352 -0.020819352 0.080800131 0.062297131 -0.100144655 -0.122449475 0.035928100 0.157132711 0.009242238 0.019976046 -0.034447498 0.003384563 -0.025357573 -0.034237875 0.003886716 -0.002349155 0.004918808 -0.000417788 0.001607499 0.004850363 -0.000377756 -0.017738265 0.008670351 -0.000252893 0.004123139 0.008871920 -0.001393438 0.007225200 -0.011429012 0.000613482 0.007511422 -0.010261805 0.000249378 -0.007530669 -0.009505796 0.001305867 0.045083532 -0.019842459 -0.005479448 -0.012219666 -0.009636103 0.001221266 -0.003372179 -0.006592766 -0.001646407 -0.006074579 -0.001249018 0.000318398 0.013951693 -0.007961248 -0.005038790 0.011882763 0.011128200 0.003325209 -0.045385380 -0.008075213 0.006989281 0.003740702 -0.011723452 -0.003269928 0.001187158 0.011386930 0.006261439 0.006010794 0.004821601 -0.001046757 -0.005919254 0.007046145 0.000461444 -0.002812849 -0.005689821 0.000733382 0.001729912 -0.005545599 0.000588811 0.006321633 -0.000433044 0.000303923 -0.006353437 -0.001945542 0.002301420 -0.005278725 -0.002464346 -0.001464402 -0.005488309 0.001471372 0.001510484 0.005992352 -0.002084878 -0.003793951 0.005718168 0.004132511 0.000382154 -0.002274494 -0.005431040 -0.002943899 0.001919861 -0.005954365 0.000406781 0.176042702 0.043949246 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2486.77651339181 -2486.77654717035 -0.000033778543 -2486.77654098883 0.000006181524 -2486.77654788482 -0.000006895996 -2486.77654815254 -0.000000267721 -2486.77654818608 -0.000000033535 -2486.77654821522 -0.000000029138 -2486.77654821634 -0.000000001126 -2486.77654821639 -0.000000000044 -2486.77654821643 -0.000000000046 -2486.77654821648 -0.000000000048 -2486.77654822 11 2.477772714161e+03 -1.181470714908e+04 3.870089962824e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 365420 IEndB= 365420 NGot= 402653184 MDV= 402418987 LenX= 402418987 LenY= 402304302 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. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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22.582673 22.656761 22.662764 22.667143 22.670172 22.699001 22.728238 22.738681 22.767476 41.332713 41.338941 41.383658 41.389206 41.393991 41.415251 41.424739 41.432209 191.515682 191.538628 191.830901 121.098353 121.098354 121.097769 29.119218 29.119322 29.118200 29.118242 29.118312 29.118332 29.119306 29.119345 15.952961 15.950617 15.952760 15.952820 15.950166 15.952420 15.953539 15.954240 15.954297 15.954238 15.954009 15.953095 15.954080 15.954129 15.954195 15.954072 15.954181 15.954150 18.408032 18.407937 18.406429 17.470574 17.476510 17.477390 17.470540 17.476496 17.477194 17.469671 17.472863 17.476616 2.584492 2.583826 2.573141 2.778377 2.777132 2.869577 2.869511 2.866072 1.583104 1.516395 1.554627 1.677286 1.760137 1.780191 1.659898 1.644105 1.941204 2.238576 2.235112 2.438230 1.914835 1.497315 1.865576 1.657878 1.759138 1.670358 1.397842 1.429479 1.818170 1.644405 1.980915 2.272155 2.040174 1.533174 1.584657 1.456081 1.534016 1.603691 1.589509 1.638097 1.676274 2.473147 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13.890322 13.795547 29.710315 29.722010 29.879772 57.409066 57.405516 57.405511 57.412738 57.408871 57.406906 57.406824 57.407500 57.404271 57.405075 57.397115 57.398452 57.397477 57.396794 57.402555 57.387998 57.387964 57.384350 105.861184 105.861234 105.858475 105.855665 105.855702 105.855752 105.853164 105.853103 495.318260 495.342103 495.641883 2.477772714161D+03 PT12329.300S 2017-07-16T22:36:01.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 S S S O O O O O O O O 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 0.894431 1.177685 1.177717 -0.542076 -0.540326 -0.571967 -0.531734 -0.509173 -0.578667 -0.536816 -0.518744 -0.215376 -0.165027 0.417956 0.435573 -0.449075 -0.255792 -0.398224 0.449417 -0.365957 -0.238230 -0.421157 -0.218052 0.394972 -0.380569 -0.372503 -0.228106 -0.238764 -0.227668 0.286840 0.319173 0.253878 0.262900 0.252104 0.287537 0.256209 0.263349 0.285788 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 0.74102 1.22737 0.97841 1.00406 1.10447 0.74505 1.79786 1.79683 1.79694 0.20989 0.20893 0.20765 0.70242 0.70013 0.71397 0.59307 0.42600 0.28242 0.74107 1.22732 0.97826 1.00458 1.16246 0.54479 1.79818 1.79676 1.79490 0.20906 0.20757 0.21017 0.71372 0.71318 0.66030 0.50677 0.26044 0.47306 0.74108 1.22732 0.97823 1.00466 1.16305 0.54346 1.79837 1.79629 1.79520 0.20906 0.20808 0.20967 0.71569 0.70150 0.66982 0.51530 0.29934 0.42952 1.13291 0.85887 0.98279 1.01928 1.22412 1.15993 0.86204 0.51164 0.44935 0.30530 1.13291 0.85887 0.98249 1.01964 1.22407 1.08031 0.94199 0.51220 0.40736 0.34813 1.13266 0.85919 0.96559 0.95862 1.07896 1.32287 0.93507 0.37811 0.56859 0.36289 1.13289 0.85884 0.98597 1.01139 1.17025 0.96838 1.11478 0.46029 0.35870 0.42899 1.13290 0.85883 0.98663 1.01221 1.22911 0.85408 1.16898 0.48973 0.29597 0.45611 1.13266 0.85919 0.96521 0.95924 1.06297 1.25284 1.02078 0.36048 0.54035 0.41344 1.13289 0.85885 0.98518 1.01234 1.19027 1.08589 0.97818 0.47291 0.42051 0.35943 1.13289 0.85884 0.98534 1.01241 1.22230 0.82560 1.20620 0.48931 0.28177 0.48093 1.17439 0.81358 0.73638 0.70589 0.90821 0.84448 0.82701 0.02848 -0.07534 0.24237 1.17440 0.81361 0.73726 0.69710 0.89175 0.85628 0.82754 0.01301 -0.07312 0.24061 1.17430 0.81377 0.75372 0.43527 0.91003 0.91818 0.79368 -0.11259 -0.34256 0.20517 1.17434 0.81375 0.75701 0.43456 0.91984 0.91621 0.77423 -0.11753 -0.35104 0.20495 1.17434 0.81391 0.74892 0.60413 0.91483 0.95206 0.75847 0.09594 0.18197 0.19921 1.17435 0.81395 0.75305 0.59039 0.91006 0.96684 0.74530 0.00438 0.16169 0.17356 1.17436 0.81397 0.75031 0.56995 0.92272 0.93557 0.75796 0.08751 0.13242 0.22850 1.17438 0.81385 0.75660 0.45968 0.90953 0.91653 0.76726 -0.12274 -0.27928 0.22006 1.17436 0.81400 0.75195 0.56651 0.91143 0.94130 0.76364 0.04967 0.15311 0.22606 1.17444 0.81386 0.75161 0.60268 0.77825 0.94451 0.84939 -0.04842 -0.02752 0.24745 1.17438 0.81396 0.75195 0.58059 0.92899 0.92945 0.75185 0.11784 0.12798 0.22435 1.17439 0.81400 0.75660 0.55694 0.93795 0.93162 0.74020 0.03313 0.07450 0.19857 1.17438 0.81383 0.75620 0.46200 0.90601 0.89266 0.79707 -0.12831 -0.12389 0.09452 1.17438 0.81399 0.75215 0.57004 0.91442 0.89696 0.80166 0.05569 0.18343 0.20404 1.17438 0.81398 0.75215 0.57554 0.92105 0.89200 0.79976 0.07531 0.15199 0.20667 1.17444 0.81387 0.75190 0.59544 0.77120 0.93241 0.87177 -0.05710 0.02905 0.18375 1.17438 0.81401 0.75470 0.55768 0.93171 0.89181 0.79100 0.02824 0.10696 0.18594 1.17438 0.81400 0.75482 0.55981 0.92072 0.90903 0.78415 -0.00530 0.14686 0.18162 0.50924 0.20643 0.49963 0.18365 0.51417 0.23952 0.51298 0.23002 0.51428 0.23264 0.50475 0.20463 0.51433 0.23082 0.51354 0.22536 0.50592 0.20675 0.50574 0.20615 0.47160 0.13812 0.47281 0.14073 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 S S S O O O O O O O O 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 0.763508 0.997422 0.994373 -0.506230 -0.507979 -0.562554 -0.490484 -0.484556 -0.567169 -0.496445 -0.495599 -0.205451 -0.178435 0.451009 0.473695 -0.443772 -0.293572 -0.373279 0.384136 -0.352024 -0.086245 -0.401335 -0.217891 0.355535 -0.366751 -0.362818 -0.066737 -0.236439 -0.240099 0.284327 0.316715 0.246315 0.257001 0.253079 0.290613 0.254849 0.261104 0.287334 0.288114 0.390280 0.386451 0.00000 2.28495017e-01 -3.11906197e+00 2.35294952e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5808 -7.9279 0.5981 7.9716 -236.3722 -196.0197 -202.7786 5.0997 29.7616 1.8091 -24.6487 15.7038 8.9449 5.0997 29.7616 1.8091 -84.8028 -116.1527 15.9682 34.6209 -98.1116 -0.0802 13.4999 -17.0513 3.9560 12.0579 -34060.6951 -2107.1330 -721.4847 -741.8261 3262.4222 145.1683 17.6809 6.8011 30.0057 -6119.4287 -5450.8027 -521.4298 -47.9483 -4.1653 49.0990 0 -2486.7765482 6.617E-9 4.274E-5 -18.325689,11.6753831,6.650306,3.7915033,22.1270133,1.3450219 C01 [X(C18H12O8S3)] 0.228495 -3.119062 0.235295 @ 0.000012144 -0.000099810 0.000038177 0.000037121 -0.000247359 -0.000017216 -0.000038913 -0.000180991 0.000027842 -0.000004844 0.000048317 -0.000066786 0.000005857 0.000041882 0.000025644 -0.000012394 -0.000047117 0.000044156 0.000060404 0.000056169 -0.000051643 -0.000047772 0.000160091 0.000040665 -0.000017333 0.000102628 -0.000060161 0.000013661 0.000000601 0.000030607 0.000002374 0.000141054 0.000012056 -0.000022539 0.000018557 0.000004421 -0.000009459 0.000000978 -0.000004795 0.000032939 -0.000004919 0.000000863 -0.000020428 -0.000022139 -0.000012205 0.000005469 -0.000006826 0.000004136 0.000015587 -0.000015584 -0.000006889 -0.000007897 0.000001256 -0.000005503 0.000001493 0.000004765 -0.000032420 0.000013639 0.000022675 0.000025755 -0.000062989 0.000030307 0.000004408 -0.000008936 -0.000010197 0.000013173 0.000006616 -0.000019799 -0.000003822 -0.000003499 0.000006678 0.000042045 0.000017583 0.000008763 -0.000023791 -0.000007609 -0.000010471 -0.000009274 0.000042231 0.000029056 -0.000008426 -0.000011319 -0.000023728 0.000017335 -0.000005919 -0.000010976 0.000014169 0.000015918 0.000001566 0.000006146 0.000000839 -0.000001248 -0.000002225 -0.000003079 0.000003107 0.000002967 -0.000000714 -0.000001985 -0.000001845 -0.000005646 0.000005749 0.000008816 -0.000000926 0.000001815 0.000003351 0.000004479 0.000007408 -0.000005207 -0.000014351 0.000009757 -0.000010052 0.000002091 0.000006699 -0.000003300 -0.000001771 0.000002015 -0.000007002 0.000009213 0.000050170 -0.000015221 0.000008678 -0.000058915 -0.000018952 440.3827999999998 AuxInfo=1/0/N:25,26,22,28,29,23,18,20,16,17,24,19,27,21,14,15,12,13,4,5,9,10,11,6,7,8,1,3,2/E:(1,2)(4,5)(19,20)(22,23)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1,20.1,22.1,23.1,25.1,26.1/rA:41SSSO1O1OO1O1OO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1;s1;s2;s2;s2;s3;s3;s3;s1;s1;s12;s13s14;s12;s13;s14;s16;s15;s2s17;s18s19;s20s21;s19;s24;s24;s3;s25s27;s26s27;s16;s17;s18;s20;s22;s23;s25;s26;s28;s29;s6;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2066 CBGUSER 000131027 EM64L-G09RevD.01 16-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C18H12O8S3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 440.3827999999998 0 1 AuxInfo=1/0/N:25,26,22,28,29,23,18,20,16,17,24,19,27,21,14,15,12,13,4,5,9,10,11,6,7,8,1,3,2/E:(1,2)(4,5)(19,20)(22,23)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1,20.1,22.1,23.1,25.1,26.1/rA:41SSSO1O1OO1O1OO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1;s1;s2;s2;s2;s3;s3;s3;s1;s1;s12;s13s14;s12;s13;s14;s16;s15;s2s17;s18s19;s20s21;s19;s24;s24;s3;s25s27;s26s27;s16;s17;s18;s20;s22;s23;s25;s26;s28;s29;s6;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10288.inp" -scrdir="/scratch/" chk=000131027-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 000131027 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 32 32 32 16 16 16 16 16 16 16 16 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 31.9720718 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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| 0.000249 0.000043 0.159749 0.022532 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.468001e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2980.0679105379 338 780 338 116 116 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 41 41 41 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 440.3827999999998 AuxInfo=1/0/N:25,26,22,28,29,23,18,20,16,17,24,19,27,21,14,15,12,13,4,5,9,10,11,6,7,8,1,3,2/E:(1,2)(4,5)(19,20)(22,23)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1,20.1,22.1,23.1,25.1,26.1/rA:41SSSO1O1OO1O1OO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1;s1;s2;s2;s2;s3;s3;s3;s1;s1;s12;s13s14;s12;s13;s14;s16;s15;s2s17;s18s19;s20s21;s19;s24;s24;s3;s25s27;s26s27;s16;s17;s18;s20;s22;s23;s25;s26;s28;s29;s6;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.763636 0.000000 9.789988 15.066751 0.000000 1.629850 6.271259 10.047275 0.000000 1.630243 6.272611 10.042383 2.808865 0.000000 6.186685 1.853966 15.340909 6.256825 7.038388 0.000000 6.990769 1.617003 15.876841 7.668493 7.458727 2.829919 0.000000 5.826234 1.615632 15.475385 6.269055 6.001178 2.829347 2.817245 0.000000 10.408634 15.453754 1.858210 10.927420 10.517844 15.906826 16.122115 15.892740 0.000000 10.645773 15.755422 1.617391 10.779811 11.097784 15.880499 16.538359 16.278065 2.828861 0.000000 10.044050 15.568061 1.617091 10.209390 10.124793 15.867846 16.485635 15.820163 2.826742 2.813626 0.000000 1.905130 6.742606 8.350457 2.925678 2.919082 7.145449 7.698684 7.153949 8.870561 9.130438 8.833932 0.000000 1.913693 4.095779 11.022208 2.928382 2.930161 4.634124 5.186318 4.519699 11.496075 11.772238 11.477051 2.671904 0.000000 2.744420 6.134475 9.022839 3.817041 3.815217 6.564779 6.868148 6.827388 9.393900 9.685341 9.701499 1.411988 2.439194 0.000000 2.751280 4.662432 10.493046 3.821602 3.823219 5.167942 5.406112 5.439337 10.857252 11.153981 11.130577 2.441228 1.415256 1.480709 0.000000 2.924583 8.130655 6.988338 3.617962 3.610819 8.493442 9.080253 8.496365 7.575716 7.814521 7.444254 1.390590 4.048809 2.484437 3.767845 0.000000 2.940529 2.824850 12.400180 3.625221 3.634756 3.490369 4.105250 3.144634 12.876338 13.152844 12.816273 4.052673 1.394135 3.768934 2.488256 5.415552 0.000000 4.086922 7.179204 8.392480 5.057811 5.056392 7.573350 7.699778 8.027295 8.633125 8.941245 9.271808 2.409718 3.797822 1.414502 2.601545 2.851192 5.059933 0.000000 4.224742 8.951231 6.154810 4.924354 4.918446 9.301156 9.728489 9.495160 6.608298 6.870820 6.879161 2.414084 4.996552 2.868123 4.339917 1.426450 6.390642 2.479434 0.000000 4.102753 4.139462 11.513022 5.073913 5.074379 4.680123 4.516407 5.254248 11.774578 12.091314 12.265862 3.795343 2.427873 2.593861 1.415605 5.051484 2.877091 3.205049 5.394601 0.000000 4.190916 1.875572 13.215808 4.896556 4.905297 2.743068 2.857527 2.862190 13.598648 13.895972 13.759539 4.927885 2.357447 4.259460 2.787120 6.318336 1.407683 5.323441 7.085730 2.423447 0.000000 4.652285 8.503985 6.997908 5.494935 5.491452 8.864879 9.084809 9.257516 7.250696 7.549394 7.929013 2.755404 4.864313 2.442860 3.855686 2.448843 6.211016 1.409319 1.424899 4.605028 6.633312 0.000000 4.683715 2.818591 12.856208 5.525284 5.530411 3.495089 3.125399 4.100759 13.139235 13.454247 13.551240 4.870765 2.781004 3.852525 2.444114 6.211745 2.487034 4.607558 6.710240 1.411386 1.405512 5.999559 0.000000 5.457338 10.426796 4.665792 5.990742 5.982454 10.751630 11.215032 10.924458 5.193341 5.429804 5.437174 3.787537 6.432477 4.357094 5.828279 2.532912 7.824401 3.840213 1.489034 6.868585 8.565759 2.536459 8.195780 0.000000 6.645518 11.330863 4.127554 7.063444 7.320526 11.536990 12.037812 11.964339 4.688788 4.527955 5.240607 4.895414 7.451323 5.220377 6.688681 3.762049 8.838668 4.414036 2.528971 7.570638 9.459323 3.030055 8.944535 1.423198 0.000000 5.760646 11.091920 4.129241 6.273538 5.954757 11.512130 11.963000 11.406021 4.686511 5.237644 4.538836 4.381799 7.026664 5.232292 6.641600 3.021935 8.385566 4.958126 2.529672 7.798625 9.272325 3.765651 9.058991 1.423270 2.451220 0.000000 8.009273 13.203556 1.872243 8.349061 8.338404 13.495874 14.005444 13.640988 2.756909 2.861589 2.865812 6.503472 9.172650 7.150700 8.621343 5.157949 10.556115 6.545281 4.282698 9.646305 11.349042 5.162770 10.985344 2.793664 2.405583 2.405946 0.000000 7.853099 12.713280 2.818394 8.193038 8.415222 12.914641 13.436069 13.303635 3.511303 3.138174 4.104863 6.180980 8.788558 6.601773 8.075542 4.947694 10.178628 5.808916 3.826995 8.974968 10.842981 4.412588 10.348796 2.465712 1.409012 2.837980 1.403123 0.000000 7.112907 12.498948 2.820493 7.516828 7.246492 12.892752 13.368487 12.799166 3.506717 4.104494 3.149568 5.778975 8.428271 6.611371 8.036335 4.405998 9.784203 6.236236 3.827468 9.169970 10.678854 4.951384 10.448912 2.465646 2.837603 1.409206 1.403174 2.475288 0.000000 3.096804 8.697157 6.723954 3.514011 3.532071 9.034331 9.762907 8.893810 7.457672 7.644890 6.954429 2.168553 4.612337 3.467477 4.607112 1.094331 5.900089 3.944910 2.199407 5.960371 6.957196 3.451576 7.023713 2.769095 4.070489 2.776026 4.995192 5.044896 4.062891 0.000000 3.160539 2.956296 12.907443 3.585275 3.587730 3.573851 4.437254 2.717047 13.448204 13.711455 13.202355 4.655636 2.198121 4.636089 3.489681 5.942279 1.094845 5.991103 7.060650 3.971762 2.192093 7.049375 3.476150 8.435863 9.522188 8.862773 11.096098 10.819406 10.238506 6.253053 0.000000 4.928003 7.113033 9.096133 5.905137 5.900800 7.507857 7.418606 8.132626 9.223163 9.549335 10.085424 3.415622 4.260796 2.185246 2.890557 3.945727 5.359355 1.094737 3.462380 2.979158 5.334422 2.170203 4.368663 4.706109 5.068717 5.890537 7.291312 6.434658 7.106007 5.039557 6.379899 0.000000 4.935210 4.989668 11.361494 5.912431 5.910436 5.466225 5.098937 6.215196 11.528663 11.858307 12.240234 4.250132 3.430441 2.878947 2.187210 5.340988 3.971092 2.975677 5.394839 1.094043 3.416195 4.363933 2.171243 6.807057 7.342469 7.856605 9.519551 8.736344 9.176708 6.346088 5.065701 2.392267 0.000000 5.745343 9.334500 6.709110 6.564873 6.547513 9.684630 9.791295 10.174887 6.810246 7.133814 7.818233 3.849775 5.866306 3.427192 4.752959 3.440541 7.180165 2.160823 2.179295 5.299009 7.483116 1.094753 6.710379 2.744533 2.756437 4.048984 4.970852 4.041341 5.020930 4.360769 8.062475 2.477213 4.858176 0.000000 5.777916 2.912062 13.692067 6.589588 6.589108 3.553032 2.654080 4.392133 13.912268 14.240412 14.455436 5.887362 3.874818 4.772507 3.446156 7.197646 3.462729 5.334411 7.584341 2.190256 2.169897 6.743616 1.094434 9.055816 9.718353 9.978958 11.828175 11.123736 11.354330 8.052129 4.358233 4.901481 2.521303 7.343060 0.000000 6.779855 11.047880 4.980012 7.176762 7.638683 11.162993 11.677503 11.813652 5.487714 5.110423 6.200846 4.964983 7.340519 5.027898 6.439837 4.053191 8.699232 4.050632 2.747848 7.171006 9.187027 2.767185 8.555193 2.186798 1.094630 3.446473 3.397849 2.162055 3.931778 4.566625 9.461821 4.536017 6.833355 2.285787 9.253465 0.000000 5.163380 10.613331 4.982445 5.762665 5.121375 11.131925 11.538062 10.794567 5.461206 6.206035 5.131029 4.034200 6.563261 5.050515 6.354359 2.756850 7.871377 5.038656 2.749968 7.589447 8.846078 4.057012 8.765307 2.187595 3.447166 1.094793 3.398124 3.932445 2.161969 2.295957 8.258785 6.035721 7.775229 4.550001 9.729897 4.358431 0.000000 8.781048 13.464540 2.929337 9.066476 9.428198 13.591826 14.137087 14.135032 3.584333 2.683715 4.411158 7.071673 9.621099 7.375959 8.830803 5.899626 11.002863 6.471191 4.718335 9.637830 11.596274 5.103397 11.023818 3.465628 2.191392 3.931807 2.175677 1.094279 3.457966 6.052009 11.683045 6.976043 9.312505 4.567966 11.743222 2.512929 5.026318 0.000000 7.595319 13.107239 2.934434 7.977589 7.533449 13.557323 14.022402 13.292054 3.568186 4.419000 2.705080 6.447881 9.037818 7.390080 8.766947 5.091391 10.356158 7.133031 4.718316 9.953164 11.325315 5.905381 11.186984 3.465116 3.931589 2.190642 2.176576 3.458611 1.094214 4.577701 10.725892 8.035823 10.025978 6.033836 12.122568 5.025629 2.511455 4.347972 0.000000 7.075649 2.365571 16.317029 7.072942 7.854090 1.001782 3.090203 3.031933 16.898694 16.853563 16.822264 8.115882 5.580723 7.562504 6.160779 9.460570 4.373342 8.573422 10.292680 5.647581 3.651203 9.866538 4.410337 11.739040 12.527870 12.481782 14.476281 13.902087 13.860723 9.969166 4.304860 8.491002 6.404059 10.683261 4.340196 12.151283 12.082163 14.576694 14.509616 0.000000 11.373640 16.449225 2.363819 11.869957 11.446658 16.906040 17.115426 16.874364 1.001676 3.067872 3.028381 9.859672 12.487439 10.394995 11.857497 8.556042 13.865688 9.629482 7.606814 12.772370 14.596038 8.246850 14.137490 6.184238 5.651013 5.632739 3.660017 4.417656 4.392670 8.401031 14.425249 10.204535 12.517048 7.783754 14.906208 6.419128 6.368475 4.359278 4.307269 17.897292 0.000000 C18H12O8S3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 440.3827999999998 AuxInfo=1/0/N:25,26,22,28,29,23,18,20,16,17,24,19,27,21,14,15,12,13,4,5,9,10,11,6,7,8,1,3,2/E:(1,2)(4,5)(19,20)(22,23)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1,20.1,22.1,23.1,25.1,26.1/rA:41SSSO1O1OO1O1OO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1;s1;s2;s2;s2;s3;s3;s3;s1;s1;s12;s13s14;s12;s13;s14;s16;s15;s2s17;s18s19;s20s21;s19;s24;s24;s3;s25s27;s26s27;s16;s17;s18;s20;s22;s23;s25;s26;s28;s29;s6;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5101066 0.0377607 0.0362831 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= 22155 NPrTT= 112270 LenC2= 15244 LenP2D= 45816. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 338 RedAO= T EigKep= 3.61D-04 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 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= 289 289 289 289 291 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -2485.30755226501 -2482.96723793131 2.340314333695 -2481.83240448346 1.134833447852 -2483.33860317624 -1.506198692777 -2486.51574345784 -3.177140281602 -2486.29864710741 0.217096350427 -2486.52001813485 -0.221371027437 -2486.77122066138 -0.251202526531 -2486.76812641914 0.003094242244 -2486.77514803638 -0.007021617241 -2486.77629982863 -0.001151792248 -2486.77639391126 -0.000094082632 -2486.77640350787 -0.000009596610 -2486.77652837972 -0.000124871856 -2486.77654590973 -0.000017530005 -2486.77651690110 0.000029008630 -2486.77654889483 -0.000031993735 -2486.77655038932 -0.000001494487 -2486.77655042748 -0.000000038159 -2486.77655043219 -0.000000004709 -2486.77655043225 -0.000000000055 -2486.77655043227 -0.000000000026 -2486.77655043225 0.000000000017 -2486.77655043 23 2.477772732357e+03 -1.181470717587e+04 3.870089982542e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 365968 IEndB= 365968 NGot= 402653184 MDV= 402418439 LenX= 402418439 LenY= 402303754 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 402652432 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= 580000000 NMat= 126 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= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 2.58D-14 1.00D-09 XBig12= 1.44D+03 1.60D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 2.58D-14 1.00D-09 XBig12= 5.16D+02 3.79D+00. 123 vectors produced by pass 2 Test12= 2.58D-14 1.00D-09 XBig12= 2.39D+00 1.49D-01. 123 vectors produced by pass 3 Test12= 2.58D-14 1.00D-09 XBig12= 5.65D-03 1.09D-02. 120 vectors produced by pass 4 Test12= 2.58D-14 1.00D-09 XBig12= 2.24D-06 1.84D-04. 36 vectors produced by pass 5 Test12= 2.58D-14 1.00D-09 XBig12= 2.48D-10 1.07D-06. 4 vectors produced by pass 6 Test12= 2.58D-14 1.00D-09 XBig12= 4.95D-14 3.08D-08. 2 vectors produced by pass 7 Test12= 2.58D-14 1.00D-09 XBig12= 4.04D-16 1.61D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 654 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 351.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 604.950 -7.388 275.602 -3.417 -7.016 175.153 931.671 -27.181 767.726 -41.285 -36.472 468.665 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7539.400S 2017-07-16T23:07:37.000+02:00 -88.34404 -88.33616 -88.31744 -18.82403 -18.81722 -18.80735 -18.80714 -18.79996 -18.79983 -18.78331 -18.78314 -10.00541 -9.99497 -9.99407 -9.99246 -9.98927 -9.98639 -9.98595 -9.97967 -9.97947 -9.97647 -9.97490 -9.97121 -9.96981 -9.96591 -9.96551 -9.96522 -9.96067 -9.95984 -7.93451 -7.92670 -7.90940 -5.95408 -5.95319 -5.95168 -5.94628 -5.94538 -5.94383 -5.92882 -5.92788 -5.92635 -1.02669 -1.01902 -0.98937 -0.93989 -0.93279 -0.92390 -0.91616 -0.89316 -0.87225 -0.85098 -0.83761 -0.79806 -0.76441 -0.76096 -0.74420 -0.73361 -0.72717 -0.68672 -0.68332 -0.66204 -0.62722 -0.61403 -0.60184 -0.59199 -0.58374 -0.56984 -0.53104 -0.52955 -0.51118 -0.50114 -0.49971 -0.49240 -0.48170 -0.47243 -0.46869 -0.45778 -0.45437 -0.44996 -0.44556 -0.44094 -0.43570 -0.43261 -0.43065 -0.42557 -0.42410 -0.40155 -0.39936 -0.39304 -0.39116 -0.38636 -0.38058 -0.37901 -0.37629 -0.36612 -0.35509 -0.33158 -0.30837 -0.30176 -0.30104 -0.30011 -0.29554 -0.29357 -0.28947 -0.28617 -0.28117 -0.28054 -0.27824 -0.27287 -0.26814 -0.26687 -0.26132 -0.25890 -0.25722 -0.25100 -0.24946 -0.15067 -0.14025 -0.13392 -0.11981 -0.10849 -0.09734 -0.09494 -0.08927 -0.08249 -0.06443 -0.05971 -0.04318 -0.03322 -0.02054 -0.01598 -0.00242 -0.00114 -0.00020 0.03217 0.03658 0.04713 0.05331 0.05866 0.06004 0.07156 0.07560 0.08303 0.08911 0.10765 0.11653 0.12115 0.12851 0.13217 0.13984 0.15339 0.15646 0.15857 0.16578 0.17301 0.17898 0.18220 0.21325 0.21577 0.21818 0.22723 0.24143 0.24383 0.24597 0.25522 0.26229 0.26799 0.27027 0.27843 0.28168 0.28301 0.28579 0.29327 0.29888 0.30512 0.30966 0.31357 0.31652 0.32159 0.32866 0.33155 0.33572 0.34247 0.34722 0.35291 0.35513 0.35740 0.36179 0.36710 0.37358 0.37739 0.38343 0.38662 0.39193 0.39583 0.40238 0.40830 0.41342 0.41624 0.43003 0.43389 0.43681 0.45222 0.45238 0.46864 0.47455 0.48481 0.49044 0.49529 0.50350 0.50975 0.51687 0.51942 0.54097 0.54321 0.54943 0.56674 0.56994 0.57554 0.57839 0.58062 0.58395 0.58536 0.58753 0.59841 0.59877 0.60705 0.61062 0.61874 0.64027 0.64232 0.67195 0.67910 0.68679 0.69607 0.70044 0.70259 0.71080 0.71107 0.71699 0.72705 0.73558 0.74005 0.75318 0.76170 0.76961 0.77186 0.77725 0.77775 0.78100 0.78612 0.79450 0.80687 0.81209 0.81294 0.84626 0.84955 0.86297 0.89223 0.90090 0.90752 0.92524 0.92973 0.93779 0.95197 0.96617 0.97018 0.97546 0.98328 1.00355 1.01577 1.03193 1.04756 1.08111 1.09504 1.10827 1.11903 1.15095 1.15495 1.18822 1.19136 1.20057 1.23652 1.26972 1.27465 1.28449 1.30723 1.32220 1.34880 1.36134 1.36988 1.37353 1.41884 1.42986 1.45795 1.56814 1.57272 4.98186 4.99173 5.02348 5.03210 5.04881 5.05624 5.06457 5.08043 5.13644 7.28408 7.30378 7.55112 22.20191 22.33850 22.40511 22.47101 22.51471 22.52225 22.52366 22.54728 22.56609 22.58267 22.65676 22.66276 22.66714 22.67017 22.69900 22.72824 22.73868 22.76748 41.33271 41.33894 41.38366 41.38921 41.39399 41.41525 41.42474 41.43221 191.51568 191.53863 191.83090 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 S S S O O O O O O O O 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 0.763496 0.997421 0.994377 -0.506225 -0.507973 -0.562554 -0.490475 -0.484559 -0.567166 -0.496447 -0.495598 -0.205438 -0.178436 0.450982 0.473694 -0.443745 -0.293564 -0.373276 0.384136 -0.352029 -0.086274 -0.401333 -0.217872 0.355551 -0.366761 -0.362821 -0.066768 -0.236428 -0.240081 0.284319 0.316713 0.246316 0.257002 0.253076 0.290612 0.254854 0.261101 0.287334 0.288106 0.390281 0.386451 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 28 29 S S S O O O O O O O O C C C C C C C C C C C C C C C C C C 0.763496 0.997421 0.994377 -0.506225 -0.507973 -0.172273 -0.490475 -0.484559 -0.180715 -0.496447 -0.495598 -0.205438 -0.178436 0.450982 0.473694 -0.159426 0.023149 -0.126959 0.384136 -0.095027 -0.086274 -0.148256 0.072740 0.355551 -0.111907 -0.101720 -0.066768 0.050906 0.048024 0.00000 -2.42256006e-01 -3.12222778e+00 -1.70250614e-01 6.04950228e+02 -7.38792368e+00 2.75601790e+02 -3.41708901e+00 -7.01644806e+00 1.75153169e+02 -8.3684 -1.5905 -0.0024 -0.0023 -0.0018 1.2363 14.8569 16.2626 22.6189 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.6964 16.1745 22.4076 31.0933 48.4211 53.1103 74.4010 85.6411 94.8171 95.1703 112.6378 121.3285 134.4463 147.7542 158.2375 166.8098 182.6293 188.8219 201.3734 222.3636 232.9532 270.1275 275.4727 285.8807 293.6905 298.0553 305.9581 323.2016 336.2329 354.0094 365.9239 394.2148 400.2071 408.7636 419.4854 438.2330 439.7854 444.4592 448.5542 454.6744 500.6550 513.7732 528.5340 540.9114 562.0042 587.7146 609.5286 620.9921 635.1265 671.1978 676.4408 715.6791 724.6763 738.1975 762.5603 785.3607 813.6756 834.9364 836.4920 839.2312 846.6742 856.0344 864.3082 895.1533 903.3742 933.1839 969.3670 971.1442 971.6287 974.0787 978.5490 983.4408 987.9598 990.6750 1015.4060 1019.2899 1044.6052 1046.9675 1055.6028 1058.7577 1062.6149 1121.9853 1139.0935 1151.2454 1193.8458 1235.0381 1256.6496 1291.8528 1298.9696 1300.2338 1330.5421 1370.9318 1378.2441 1398.0174 1407.7153 1432.3198 1437.8079 1464.5204 1498.9871 1560.1843 1579.4459 1588.5790 1592.3802 1595.1975 1617.6100 3142.9679 3149.2554 3150.6153 3155.1744 3158.2602 3159.0511 3164.7638 3168.6758 3172.0424 3172.5617 3480.2376 3480.4102 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