Gaussian 09 GINC-KIMIK2019 CBGUSER 000183955 EM64L-G09RevD.01 14-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 385.11386999999974 0 1 AuxInfo=1/0/N:18,19,14,16,15,17,21,22,8,10,9,11,13,20,4,5,7,12,6,1,3,2/E:(1,2)(3,4,5,6)(9,10,11,12)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1/rA:36IO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s2s3;s6;s4;s5;s4;s5;s1s7;s7;s8;s9;s10;s11;s14s16;s15s17;s12;s13;s20s21;s8;s9;s10;s11;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2098.inp" -scrdir="/scratch/" chk=000183955.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000183955 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 36 127 16 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 1 1 126.9004000 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 0 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 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 (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 1 2 3 3 3 4 4 5 5 6 7 7 8 8 9 9 10 10 11 11 12 13 13 14 14 15 15 16 16 17 17 18 19 20 20 21 21 22 12 6 4 5 6 8 10 9 11 7 12 13 14 23 15 24 16 25 17 26 20 21 27 18 28 19 29 18 30 19 31 32 33 22 34 22 35 36 2.116 1.2132 1.4577 1.4475 1.4167 1.4038 1.4035 1.4088 1.406 1.5054 1.394 1.4033 1.397 1.0884 1.3955 1.0885 1.3967 1.0912 1.3958 1.0939 1.3941 1.3971 1.091 1.3989 1.0894 1.3984 1.0895 1.399 1.0898 1.3983 1.09 1.0887 1.0871 1.3995 1.0919 1.399 1.09 1.0902 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 3 3 8 3 3 9 2 2 3 6 6 12 4 4 14 5 5 15 4 4 16 5 5 17 1 1 7 7 7 21 8 8 18 9 9 19 10 10 18 11 11 19 14 14 16 15 15 17 12 12 22 13 13 22 20 20 21 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 5 6 6 8 10 10 9 11 11 3 7 7 12 13 13 14 23 23 15 24 24 16 25 25 17 26 26 7 20 20 21 27 27 18 28 28 19 29 29 18 30 30 19 31 31 16 32 32 17 33 33 22 34 34 22 35 35 21 36 36 116.7602 120.082 122.9187 119.4593 119.4439 121.0935 118.8045 120.9525 120.2428 121.9193 122.3078 115.7011 122.0462 118.4126 119.4495 119.0407 120.3914 120.5677 119.4261 120.832 119.7416 119.0404 120.284 120.6753 119.3907 120.6317 119.9691 120.8272 118.0972 121.0676 119.9128 119.8035 120.282 120.3464 119.6991 119.9544 120.6008 119.4908 119.9082 120.3626 119.6419 119.9953 120.6891 119.3602 119.9507 120.1127 119.9491 119.9382 119.6496 120.1744 120.1759 119.2697 120.7983 119.9317 120.0686 119.8982 120.0328 120.2246 119.709 120.0659 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 6 4 4 6 6 4 4 5 5 3 3 10 10 3 3 8 8 3 3 11 11 3 3 9 9 2 2 3 3 6 6 13 13 6 6 12 12 4 4 23 23 5 5 24 24 4 4 25 25 5 5 26 26 1 1 7 7 7 7 27 27 8 8 28 28 9 9 29 29 10 10 30 30 11 11 31 31 12 12 34 34 13 13 35 35 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 7 7 7 7 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 22 22 22 22 22 22 22 22 8 10 8 10 9 11 9 11 2 7 2 7 14 23 14 23 16 25 16 25 15 24 15 24 17 26 17 26 12 13 12 13 1 20 1 20 21 27 21 27 18 28 18 28 19 29 19 29 18 30 18 30 19 31 19 31 22 34 22 34 22 35 22 35 16 32 16 32 17 33 17 33 14 32 14 32 15 33 15 33 21 36 21 36 20 36 20 36 105.6123 -73.7361 -79.8421 100.8096 -30.1575 149.6756 155.4654 -24.7015 -179.3235 3.692 -5.1263 177.8892 179.9416 -0.1884 -0.7211 179.1488 179.9816 -0.2202 0.6442 -179.5576 179.6967 -0.5159 -0.1376 179.6498 -179.9439 1.1206 -0.1132 -179.0487 91.5618 -84.9362 -91.4665 92.0354 1.535 -177.4172 177.9979 -0.9544 177.4662 -2.0595 0.8748 -178.6508 0.3335 -179.7956 -179.5362 0.3347 0.1868 -179.9868 -179.603 0.2233 -0.1791 179.6794 -179.9765 -0.118 0.3194 -179.6934 179.2621 -0.7507 -178.6143 1.1851 0.3658 -179.8348 -0.2191 -179.998 179.3042 -0.4747 0.1198 -179.9461 -179.7508 0.1834 0.0156 179.8561 -179.81 0.0304 -0.1983 179.8675 179.9437 0.0095 -0.2722 179.8874 179.7407 -0.0998 0.3034 -179.9854 -179.4978 0.2133 -0.374 179.9158 179.4045 -0.3056 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 196 216 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 36 36 36 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= 12720 NPrTT= 65109 LenC2= 11570 LenP2D= 37769. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 249 RedAO= T EigKep= 6.76D-04 NBF= 249 NBsUse= 249 1.00D-06 EigRej= -1.00D+00 NBFU= 249 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 196 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00195 0.00555 0.01167 0.01609 0.01700 0.01772 0.01830 0.01963 0.02028 0.02059 0.02064 0.02076 0.02087 0.02099 0.02102 0.02105 0.02108 0.02109 0.02110 0.02111 0.02112 0.02114 0.02117 0.02118 0.02121 0.02129 0.02131 0.02132 0.02137 0.02203 0.02329 0.03332 0.07063 0.13728 0.15762 0.15812 0.15950 0.15998 0.15998 0.15999 0.16000 0.16000 0.16001 0.16003 0.16005 0.16025 0.16072 0.16089 0.18686 0.21592 0.21980 0.22006 0.22007 0.22033 0.22515 0.22865 0.23531 0.24136 0.24719 0.24974 0.25033 0.25349 0.27892 0.30520 0.32388 0.34273 0.34587 0.34617 0.34697 0.34781 0.34804 0.34818 0.34826 0.34851 0.34877 0.34930 0.34980 0.35023 0.35148 0.35577 0.38201 0.40984 0.41269 0.41526 0.41659 0.41753 0.42161 0.44521 0.44711 0.45219 0.45304 0.45323 0.45520 0.45859 0.45942 0.46052 0.46234 0.46357 0.47652 0.52269 0.56073 0.81622 RFO step: Lambda=-7.56271350D-08. 1 2 0.00080547 0.00000028 0.00000015 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 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 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 4.08312 2.39205 2.74461 2.74243 2.66779 2.67560 2.67706 2.67810 2.67810 2.86417 2.67623 2.68534 2.66875 2.06812 2.66723 2.06867 2.66546 2.06757 2.66532 2.06444 2.67051 2.66092 2.07048 2.67169 2.07004 2.67129 2.07044 2.67460 2.07009 2.67341 2.07025 2.07002 2.07000 2.66916 2.06662 2.67189 2.06903 2.06962 2.05276 2.12722 2.10071 2.10344 2.08575 2.09332 2.08600 2.10462 2.09243 2.14372 2.08904 2.05040 2.16829 2.04891 2.05978 2.09269 2.09055 2.09990 2.09390 2.09163 2.09766 2.09230 2.08257 2.10830 2.08892 2.09340 2.10080 2.12105 2.04433 2.11574 2.11696 2.06438 2.10180 2.09927 2.08677 2.09706 2.10081 2.08462 2.09773 2.10021 2.08664 2.09630 2.10618 2.08197 2.09504 2.08826 2.09772 2.09719 2.08411 2.09940 2.09967 2.08904 2.09689 2.09714 2.08935 2.09393 2.09988 2.09384 2.08404 2.10509 2.10046 -1.00147 -0.96564 2.21562 -0.62804 2.49643 2.43927 -0.71945 2.87439 -0.25888 -0.18968 2.96024 -3.12950 0.00216 -0.02775 3.10391 3.11855 -0.02615 0.01640 -3.12831 3.12163 -0.02141 -0.00296 3.13719 -3.12699 0.02653 -0.00259 -3.13225 1.89851 -1.12093 -1.25114 2.01261 -0.00456 -3.07524 3.01417 -0.05650 3.08436 -0.04769 0.05713 -3.07492 0.01944 -3.13558 -3.11217 0.01600 0.00587 3.14035 -3.13427 0.00020 0.00334 3.13612 -3.13509 -0.00232 0.00529 -3.13867 3.13491 -0.00905 -3.05658 0.06840 0.01709 -3.14111 -0.01819 3.13155 3.11366 -0.01979 0.00025 3.13534 -3.12784 0.00725 -0.00319 3.13630 -3.13762 0.00187 -0.01167 3.13642 3.13878 0.00369 -0.00241 3.14128 3.14157 0.00208 0.02348 -3.14026 -3.10150 0.01794 -0.02291 3.14110 3.11051 -0.00866 0.00001 -0.00002 0.00006 0.00005 -0.00005 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00003 -0.00002 0.00002 -0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00007 0.00002 0.00005 -0.00003 0.00002 0.00001 -0.00004 0.00002 0.00002 0.00002 -0.00008 0.00005 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00003 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 0.00009 0.00010 0.00009 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0.00012 -0.00066 -0.00069 -0.00005 -0.00008 0.00057 0.00078 -0.00005 0.00016 -0.00012 -0.00019 0.00001 -0.00005 0.00010 0.00014 -0.00003 0.00001 -0.00015 -0.00011 -0.00012 -0.00008 0.00015 0.00016 0.00012 0.00013 -0.00028 -0.00012 -0.00048 -0.00032 0.00035 0.00054 0.00020 0.00039 -0.00032 -0.00031 -0.00017 -0.00016 -0.00001 0.00000 0.00006 0.00006 0.00010 0.00004 0.00006 0.00000 0.00005 0.00000 0.00001 -0.00004 -0.00011 -0.00001 -0.00011 -0.00002 -0.00022 -0.00013 -0.00039 -0.00030 -0.00006 -0.00004 -0.00007 -0.00005 0.00003 0.00000 0.00003 0.00000 -0.00008 0.00001 -0.00002 0.00007 -0.00005 -0.00003 0.00000 0.00003 0.00009 -0.00001 -0.00001 -0.00010 0.00016 -0.00001 0.00006 -0.00010 0.00007 0.00023 0.00004 0.00020 4.08321 2.39209 2.74480 2.74263 2.66748 2.67557 2.67705 2.67804 2.67804 2.86418 2.67628 2.68529 2.66878 2.06806 2.66725 2.06863 2.66545 2.06754 2.66535 2.06442 2.67048 2.66092 2.07046 2.67164 2.07003 2.67126 2.07043 2.67459 2.07008 2.67338 2.07023 2.07001 2.06999 2.66917 2.06661 2.67184 2.06903 2.06961 2.05247 2.12740 2.10087 2.10334 2.08580 2.09337 2.08586 2.10464 2.09256 2.14380 2.08862 2.05074 2.16819 2.04900 2.05977 2.09264 2.09065 2.09985 2.09382 2.09166 2.09771 2.09227 2.08261 2.10830 2.08886 2.09342 2.10084 2.12109 2.04426 2.11576 2.11694 2.06449 2.10171 2.09930 2.08678 2.09703 2.10080 2.08468 2.09768 2.10024 2.08665 2.09626 2.10614 2.08204 2.09500 2.08824 2.09773 2.09720 2.08417 2.09936 2.09965 2.08904 2.09692 2.09711 2.08940 2.09392 2.09983 2.09381 2.08413 2.10503 2.10133 -1.00073 -0.96539 2.21574 -0.62869 2.49575 2.43922 -0.71953 2.87495 -0.25810 -0.18973 2.96040 -3.12962 0.00197 -0.02774 3.10386 3.11865 -0.02601 0.01636 -3.12830 3.12149 -0.02151 -0.00307 3.13711 -3.12684 0.02668 -0.00246 -3.13213 1.89823 -1.12105 -1.25161 2.01229 -0.00420 -3.07470 3.01438 -0.05612 3.08404 -0.04800 0.05697 -3.07508 0.01943 -3.13559 -3.11211 0.01605 0.00597 3.14038 -3.13421 0.00020 0.00339 3.13612 -3.13508 -0.00236 0.00518 -3.13868 3.13479 -0.00907 -3.05680 0.06827 0.01670 -3.14141 -0.01825 3.13151 3.11359 -0.01984 0.00028 3.13534 -3.12781 0.00725 -0.00328 3.13631 -3.13764 0.00195 -0.01173 3.13639 3.13878 0.00372 -0.00232 3.14128 3.14156 0.00198 0.02364 -3.14027 -3.10143 0.01785 -0.02285 3.14133 3.11055 -0.00846 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000076 0.000014 0.003843 0.000806 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.965555e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 3 3 3 4 4 5 5 6 7 7 8 8 9 9 10 10 11 11 12 13 13 14 14 15 15 16 16 17 17 18 19 20 20 21 21 22 12 6 4 5 6 8 10 9 11 7 12 13 14 23 15 24 16 25 17 26 20 21 27 18 28 19 29 18 30 19 31 32 33 22 34 22 35 36 2.1607 1.2658 1.4524 1.4512 1.4117 1.4159 1.4166 1.4172 1.4172 1.5157 1.4162 1.421 1.4122 1.0944 1.4114 1.0947 1.4105 1.0941 1.4104 1.0925 1.4132 1.4081 1.0957 1.4138 1.0954 1.4136 1.0956 1.4153 1.0954 1.4147 1.0955 1.0954 1.0954 1.4125 1.0936 1.4139 1.0949 1.0952 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 5 3 3 8 3 3 9 2 2 3 6 6 12 4 4 14 5 5 15 4 4 16 5 5 17 1 1 7 7 7 21 8 8 18 9 9 19 10 10 18 11 11 19 14 14 16 15 15 17 12 12 22 13 13 22 20 20 21 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 5 6 6 8 10 10 9 11 11 3 7 7 12 13 13 14 23 23 15 24 24 16 25 25 17 26 26 7 20 20 21 27 27 18 28 28 19 29 29 18 30 30 19 31 31 16 32 32 17 33 33 22 34 34 22 35 35 21 36 36 117.6146 121.8809 120.3621 120.5181 119.5044 119.9385 119.5192 120.5861 119.8874 122.8263 119.6929 117.479 124.2338 117.3939 118.0167 119.9024 119.7798 120.3154 119.9716 119.8415 120.1869 119.8801 119.3227 120.7969 119.6864 119.9432 120.3669 121.527 117.1317 121.2233 121.293 118.2804 120.4244 120.2795 119.5633 120.1527 120.3676 119.4402 120.191 120.3335 119.5554 120.1092 120.6751 119.2881 120.0367 119.6482 120.1908 120.16 119.4109 120.2866 120.3024 119.6931 120.1427 120.1573 119.7109 119.9734 120.3141 119.9683 119.4067 120.6127 -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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 6 6 4 4 6 6 4 4 5 5 3 3 10 10 3 3 8 8 3 3 11 11 3 3 9 9 2 2 3 3 6 6 13 13 6 6 12 12 4 4 23 23 5 5 24 24 4 4 25 25 5 5 26 26 1 1 7 7 7 7 27 27 8 8 28 28 9 9 29 29 10 10 30 30 11 11 31 31 12 12 34 34 13 13 35 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 7 7 7 7 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 22 22 22 22 22 22 22 8 10 8 10 9 11 9 11 2 7 2 7 14 23 14 23 16 25 16 25 15 24 15 24 17 26 17 26 12 13 12 13 1 20 1 20 21 27 21 27 18 28 18 28 19 29 19 29 18 30 18 30 19 31 19 31 22 34 22 34 22 35 22 35 16 32 16 32 17 33 17 33 14 32 14 32 15 33 15 33 21 36 21 36 20 36 20 120.3474 -57.3797 -55.3274 126.9455 -35.9838 143.035 139.7598 -41.2214 164.6901 -14.8328 -10.8679 169.6091 -179.307 0.1237 -1.5897 177.841 178.68 -1.4983 0.9395 -179.2388 178.8565 -1.2264 -0.1693 179.7478 -179.1635 1.5198 -0.1482 -179.465 108.7766 -64.2243 -71.6848 115.3143 -0.2612 -176.1981 172.6995 -3.2375 176.7208 -2.7325 3.2734 -176.1799 1.1135 -179.6558 -178.3141 0.9166 0.3362 179.9285 -179.5806 0.0117 0.1914 179.6862 -179.6277 -0.1328 0.3031 -179.8325 179.6169 -0.5187 -175.1293 3.9189 0.9794 -179.9723 -1.0422 179.4244 178.3994 -1.1339 0.0142 179.6416 -179.2119 0.4155 -0.183 179.6965 -179.7722 0.1073 -0.6688 179.7037 179.8391 0.2117 -0.1381 179.9823 179.9985 0.1189 1.3454 -179.9238 -177.7028 1.0281 -1.3128 179.9719 178.219 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 385.11386999999974 AuxInfo=1/0/N:18,19,14,16,15,17,21,22,8,10,9,11,13,20,4,5,7,12,6,1,3,2/E:(1,2)(3,4,5,6)(9,10,11,12)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1/rA:36IO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s2s3;s6;s4;s5;s4;s5;s1s7;s7;s8;s9;s10;s11;s14s16;s15s17;s12;s13;s20s21;s8;s9;s10;s11;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.799730 0.000000 3.832835 2.301410 0.000000 4.045463 3.609236 1.457683 0.000000 4.735844 2.852601 1.447535 2.473929 0.000000 3.321717 1.213249 1.416681 2.490384 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4.852828 4.248153 2.490506 1.415868 3.579789 3.125701 3.125104 0.000000 5.686635 4.054690 2.478146 2.928533 1.417188 3.673590 4.945373 3.771328 0.000000 3.815387 4.751545 2.478490 1.416641 3.071201 3.621996 3.930899 2.452264 3.335340 0.000000 4.516347 2.909045 2.491488 3.708213 1.417190 3.010842 4.422728 4.888150 2.453249 4.112526 0.000000 2.160695 3.471144 3.286618 3.408637 4.586407 2.591895 1.416201 3.803564 5.741867 3.995005 5.020490 0.000000 4.458260 3.068350 3.531171 3.781346 4.843587 2.509668 1.421022 3.477539 5.779057 4.965924 5.516854 2.432189 0.000000 5.596405 5.637380 3.780539 2.448010 4.769903 4.473861 4.241239 1.412242 4.747715 2.827114 6.099068 4.626445 4.478877 0.000000 6.699711 5.009449 3.771979 4.301466 2.449312 4.863661 6.231098 5.161604 1.411437 4.497852 2.828490 6.997588 7.086500 6.057806 0.000000 4.735579 6.024996 3.770894 2.446901 4.396834 4.833844 4.868934 2.826027 4.401199 1.410503 5.494673 4.792830 5.713826 2.445750 5.494589 0.000000 5.744758 4.135892 3.777507 4.861938 2.444911 4.382794 5.823793 6.020276 2.821891 5.098713 1.410426 6.419985 6.871528 7.160423 2.442071 6.401190 0.000000 5.550473 6.400613 4.283241 2.831057 5.105410 5.182963 4.999856 2.450863 5.016351 2.451352 6.357396 5.069014 5.511035 1.413799 6.207205 1.415338 7.329086 0.000000 6.732639 5.049625 4.285148 5.110212 2.834075 5.156862 6.607705 6.143422 2.451061 5.267645 2.454915 7.294522 7.565842 7.152697 1.413587 6.409636 1.414706 7.273561 0.000000 3.074185 4.684080 4.607434 4.503113 5.960786 3.880854 2.465270 4.588435 7.054365 5.009499 6.432806 1.413171 2.817482 5.130499 8.349605 5.519556 7.832509 5.573017 8.697729 0.000000 4.973892 4.388639 4.782374 4.789986 6.158057 3.822697 2.465904 4.317558 7.080663 5.815178 6.825673 2.818902 1.408100 4.995036 8.420354 6.338230 8.204813 5.978459 8.923530 2.447310 0.000000 4.416312 5.056367 5.217941 5.086080 6.628885 4.359096 2.847082 4.800369 7.634240 5.825781 7.216527 2.443276 2.440360 5.287963 8.978955 6.240788 8.625995 5.994864 9.425223 1.412460 1.413902 0.000000 5.330984 3.908795 2.713739 2.177521 3.806164 2.970274 2.960328 1.094401 4.044502 3.442324 5.064514 3.953041 2.923813 2.180003 5.415525 3.920164 6.207774 3.443580 6.364370 4.683461 3.845889 4.629016 0.000000 6.030680 4.520709 2.695329 2.649206 2.179613 3.942373 5.004729 3.155530 1.094691 3.107476 3.444339 5.834298 5.681785 3.959849 2.178144 3.911385 3.916571 4.288255 3.443060 7.038137 6.907398 7.501831 3.466810 0.000000 3.509540 4.814702 2.685863 2.173034 2.915147 3.827098 4.321510 3.438990 3.307741 1.094112 3.642120 4.251867 5.534328 3.921168 4.253174 2.183317 4.518275 3.447233 4.785473 5.371239 6.437404 6.361361 4.339213 3.401987 0.000000 3.904995 2.508598 2.717975 4.025161 2.178863 2.774088 4.047907 5.206400 3.442931 4.465290 1.092455 4.506769 5.200293 6.455626 3.920926 5.874332 2.177302 6.741592 3.445121 5.892296 6.437901 6.731866 5.337248 4.346369 3.964649 0.000000 5.302196 2.945053 3.651825 4.044035 4.795455 2.665391 2.166811 3.615134 5.597401 5.375753 5.504614 3.418953 1.095651 4.710697 6.847911 6.165144 6.767913 5.890344 7.364273 3.912612 2.178470 3.437365 2.789900 5.473140 5.972095 5.303476 0.000000 6.491765 6.293270 4.660529 3.438177 5.671352 5.192478 4.823672 2.172763 5.585793 3.922504 7.021824 5.275846 4.750957 1.095418 6.877189 3.440626 8.080452 2.180507 8.027908 5.580232 5.082211 5.475804 2.505173 4.717456 5.016538 7.372622 4.885321 0.000000 7.657751 5.983198 4.647028 4.958901 3.438748 5.793107 7.108061 5.650821 2.170882 5.076758 3.924097 7.899872 7.880117 6.380876 1.095629 5.868179 3.438240 6.482388 2.180902 9.214772 9.193328 9.791738 5.913571 2.500403 4.922725 5.016524 7.585139 7.121279 0.000000 5.125470 6.902200 4.647503 3.437334 5.110401 5.736739 5.779153 3.921463 5.061826 2.171137 6.072729 5.528213 6.701656 3.440146 5.984008 1.095446 6.858653 2.181450 6.827076 6.198434 7.268403 7.030468 5.015558 4.651353 2.511064 6.451623 7.208957 4.348898 6.296610 0.000000 6.123286 4.648290 4.656779 5.809313 3.434331 5.066683 6.466622 7.003508 3.917407 6.003422 2.168243 6.974209 7.536654 8.166030 3.436937 7.323605 1.095530 8.310620 2.180172 8.369671 8.842627 9.212202 7.169181 5.012081 5.326131 2.498682 7.459630 9.098522 4.347428 7.722389 0.000000 6.417687 7.478983 5.378638 3.926462 6.170161 6.255211 5.975504 3.443570 5.991495 3.443403 7.418839 5.951598 6.393714 2.180907 7.113404 2.181964 8.346518 1.095408 8.221342 6.285139 6.706413 6.641463 4.349296 5.206419 4.353420 7.814346 6.788833 2.514902 7.286605 2.515222 9.329593 0.000000 7.707679 6.042780 5.380539 6.175292 3.929469 6.227763 7.689189 7.189382 3.444062 6.256595 3.446766 8.363505 8.636800 8.152249 2.181733 7.335852 2.182910 8.222083 1.095397 9.770338 10.002269 10.511205 7.407270 4.348725 5.725828 4.349588 8.402269 9.013474 2.516999 7.671954 2.515779 9.128492 0.000000 3.106818 5.567837 5.379678 5.194682 6.671990 4.766472 3.452919 5.381256 7.776327 5.448079 7.061269 2.178337 3.910846 5.766290 9.034736 5.840192 8.429325 5.987876 9.331207 1.093609 3.439180 2.177852 5.615395 7.787060 5.704922 6.472089 5.005700 6.244430 9.907251 6.357248 8.908591 6.599519 10.383870 0.000000 6.067395 5.124077 5.642456 5.628343 6.981268 4.682241 3.454081 4.962155 7.815838 6.717017 7.688141 3.913655 2.173011 5.544709 9.148058 7.160767 9.036042 6.640130 9.701009 3.441309 1.094882 2.181884 4.336207 7.572449 7.406820 7.338061 2.510011 5.429992 9.868621 8.119408 9.686464 7.292265 10.767495 4.346784 0.000000 5.239794 6.125425 6.291298 6.070146 7.710232 5.454175 3.942206 5.694361 8.693150 6.728426 8.299522 3.432711 3.437414 6.003854 10.048576 7.000190 9.709583 6.659748 10.511605 2.171081 2.185331 1.095196 5.532277 8.518395 7.284220 7.794274 4.350136 6.068391 10.843960 7.730066 10.282118 7.178099 11.598405 2.499682 2.524257 0.000000 0.2767687 0.1766874 0.1548928 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 243 243 243 244 244 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 12720 NPrTT= 65109 LenC2= 11505 LenP2D= 37398. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 249 RedAO= T EigKep= 8.09D-04 NBF= 249 NBsUse= 249 1.00D-06 EigRej= -1.00D+00 NBFU= 249 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 244 244 244 244 244 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -872.298018690427 -872.205641987529 0.092376702898 -872.510309712446 -0.304667724917 -872.513623004251 -0.003313291805 -872.609663271622 -0.096040267371 -872.656616857591 -0.046953585969 -872.657281084068 -0.000664226477 -872.657742703989 -0.000461619921 -872.657761872110 -0.000019168121 -872.657765193258 -0.000003321148 -872.657765395903 -0.000000202645 -872.657765409822 -0.000000013920 -872.657765413585 -0.000000003763 -872.657765414174 -0.000000000589 -872.657765414256 -0.000000000082 -872.657765414205 0.000000000051 -872.657765414 16 8.611597307413e+02 -5.304148825721e+03 1.930605267112e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=492418363. IVT= 207613 IEndB= 207613 NGot= 939524096 MDV= 454918109 LenX= 454918109 LenY= 454855667 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 31125 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -6.71839223e-01 -1.65996709e+00 1.55173577e-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 53 8 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 1 1 0.004527904 0.003968549 -0.012013537 0.018926096 0.070771458 0.013439440 -0.002582318 -0.005133741 -0.005403642 0.003476933 0.012173308 0.005335869 -0.015190010 0.000126143 0.002434299 -0.009756105 -0.062807184 -0.007207092 0.012747821 -0.001823745 0.002449232 0.001564984 0.002049709 0.001980273 -0.003784619 -0.003906598 0.001504931 0.004205104 0.004916866 -0.003607482 -0.005617095 0.011749353 -0.004089823 -0.000380819 0.001804249 -0.005509268 0.000198742 0.000948392 0.006057981 -0.004159694 -0.006447884 0.008863442 0.005842528 -0.008199490 0.001998758 -0.000077384 -0.004358043 -0.010459196 0.004734619 0.007289625 -0.002880563 -0.004263713 -0.009520895 -0.001730113 0.010711923 0.001010345 -0.000462369 -0.011735955 -0.000761290 -0.007746200 -0.003638690 -0.001395690 0.010906875 -0.010021145 -0.001947480 0.000439938 0.001015671 0.002513000 0.003228816 -0.002527072 -0.002560931 0.000609781 0.001282244 0.001398864 -0.000133023 0.001750460 -0.003168459 0.000461973 0.002108864 0.000370796 0.001848528 -0.001460116 -0.002364556 0.003186469 0.002263106 -0.003565787 0.001036465 -0.000287535 -0.001415010 -0.003643312 0.001458700 0.003283761 -0.001356542 -0.001818186 -0.004290390 -0.000763951 0.005774624 0.000216868 -0.000229980 -0.000345286 0.000200405 -0.001255426 -0.001522444 -0.000677949 0.003136398 -0.003422138 -0.000446569 -0.000427950 0.070771458 0.010610608 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -872.668333054803 -872.668362673638 -0.000029618835 -872.668358159665 0.000004513974 -872.668363062510 -0.000004902845 -872.668363207136 -0.000000144626 -872.668363226135 -0.000000018999 -872.668363227392 -0.000000001257 -872.668363227410 -0.000000000018 -872.668363227446 -0.000000000035 -872.668363227 9 8.602094223596e+02 -5.263337943253e+03 1.910760143763e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=492418363. IVT= 207613 IEndB= 207613 NGot= 939524096 MDV= 454918109 LenX= 454918109 LenY= 454855667 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 31125 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 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 -18.745758 -14.053726 -10.013457 -9.965916 -9.959125 -9.951932 -9.940133 -9.927192 -9.924967 -9.924871 -9.922154 -9.919332 -9.918453 -9.917707 -9.917269 -9.917133 -9.909258 -9.908947 -9.907266 -9.906509 -9.905693 -0.959975 -0.879169 -0.800676 -0.785889 -0.770651 -0.712223 -0.704335 -0.691476 -0.688157 -0.678317 -0.668756 -0.636040 -0.599084 -0.573688 -0.564628 -0.555106 -0.552227 -0.542300 -0.510739 -0.495025 -0.478317 -0.452650 -0.441717 -0.435005 -0.432077 -0.417797 -0.406138 -0.402499 -0.399777 -0.392000 -0.386523 -0.378283 -0.377059 -0.365075 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 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 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.03703 0.96097 1.00313 1.04733 0.78101 0.73811 0.83437 0.42386 0.03063 0.02862 0.01848 1.13254 0.85913 0.97578 0.87119 1.28389 1.07096 1.01345 0.38774 0.26814 0.34458 1.15918 0.83095 0.81334 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H 0.096470 -0.207408 -0.318938 0.380559 0.427306 0.000218 0.410145 -0.344485 -0.361856 -0.346986 -0.317436 -0.496431 -0.341885 -0.217534 -0.217709 -0.209956 -0.229009 -0.244349 -0.247366 -0.168909 -0.234857 -0.223400 0.250982 0.258081 0.273096 0.270118 0.260532 0.230624 0.226675 0.230673 0.229522 0.231264 0.229365 0.249889 0.235860 0.237135 0.00000 -5.64540483e-01 -1.51440700e+00 -1.37007719e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4349 -3.8492 -0.3482 4.1227 -121.3680 -142.6774 -135.4711 1.3824 -8.1270 -5.1789 11.8042 -9.5053 -2.2989 1.3824 -8.1270 -5.1789 42.4229 -103.7246 94.4504 25.8424 -1.0324 40.6494 -3.7571 -27.9910 6.5333 -12.4448 -4757.1451 -2512.2914 -1487.0699 61.2341 -28.5952 239.8055 35.1018 -27.1568 51.9506 -1345.4411 -1194.1056 -680.6359 -37.9103 -13.3532 22.8656 0 -872.6683632 6.951E-9 2.896E-5 8.7761106,-7.0669334,-1.7091772,1.027781,-6.0422101,-3.8503867 C01 [X(C19H14I1N1O1)] -0.5645405 -1.514407 -0.1370077 @ -0.000016145 -0.000002111 -0.000013212 -0.000048587 -0.000008301 0.000000244 -0.000074500 0.000125820 0.000093035 0.000014075 -0.000091339 -0.000052990 0.000082519 0.000003012 -0.000042230 0.000070454 -0.000066303 -0.000063896 -0.000030103 0.000034459 0.000080188 0.000009679 0.000050746 0.000027130 -0.000039787 -0.000011298 0.000004301 0.000006192 0.000013429 -0.000002952 -0.000031388 0.000001584 -0.000004743 -0.000001478 -0.000023604 -0.000008026 0.000034022 0.000000499 -0.000007325 0.000005491 -0.000015537 -0.000011438 0.000013178 0.000012145 -0.000021424 0.000001575 0.000001705 0.000012258 0.000009935 0.000009521 -0.000026048 -0.000002986 -0.000006531 0.000014470 -0.000011706 0.000005795 -0.000002982 0.000017290 0.000008954 -0.000000421 -0.000005158 0.000000604 -0.000007239 -0.000010784 -0.000019791 0.000015408 0.000009667 -0.000013754 -0.000007104 0.000008622 0.000014118 -0.000006360 -0.000008143 -0.000012237 0.000006291 0.000000691 -0.000005256 -0.000004837 -0.000007465 -0.000002893 0.000002409 0.000009830 -0.000002709 0.000004617 0.000006451 0.000014431 -0.000015554 -0.000005271 -0.000005374 0.000007365 -0.000001874 -0.000000308 -0.000011872 0.000005449 0.000000338 0.000008891 -0.000005953 0.000007066 -0.000018553 -0.000010736 -0.000006218 0.000017298 0.000003443 -0.000006080 0.000010005 0.000003499 -0.000004583 0.000025294 385.11386999999974 AuxInfo=1/0/N:18,19,14,16,15,17,21,22,8,10,9,11,13,20,4,5,7,12,6,1,3,2/E:(1,2)(3,4,5,6)(9,10,11,12)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1/rA:36IO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s2s3;s6;s4;s5;s4;s5;s1s7;s7;s8;s9;s10;s11;s14s16;s15s17;s12;s13;s20s21;s8;s9;s10;s11;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000183955 EM64L-G09RevD.01 14-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C19H14INO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 385.11386999999974 0 1 AuxInfo=1/0/N:18,19,14,16,15,17,21,22,8,10,9,11,13,20,4,5,7,12,6,1,3,2/E:(1,2)(3,4,5,6)(9,10,11,12)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1/rA:36IO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s2s3;s6;s4;s5;s4;s5;s1s7;s7;s8;s9;s10;s11;s14s16;s15s17;s12;s13;s20s21;s8;s9;s10;s11;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2945.inp" -scrdir="/scratch/" chk=000183955-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000183955 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 36 127 16 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 1 1 126.9004000 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 0 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 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 (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| 0.000304 0.000062 0.075973 0.025104 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.247080e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1619.7000393794 249 579 249 75 75 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 36 36 36 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 0 385.11386999999974 AuxInfo=1/0/N:18,19,14,16,15,17,21,22,8,10,9,11,13,20,4,5,7,12,6,1,3,2/E:(1,2)(3,4,5,6)(9,10,11,12)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1/rA:36IO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s2s3;s6;s4;s5;s4;s5;s1s7;s7;s8;s9;s10;s11;s14s16;s15s17;s12;s13;s20s21;s8;s9;s10;s11;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.182517 0.000000 3.646248 2.352172 0.000000 3.878022 3.659410 1.452387 0.000000 4.476885 2.846142 1.451233 2.483845 0.000000 3.449309 1.265816 1.411732 2.503648 2.483989 0.000000 3.142349 2.408359 2.502959 2.899453 3.844523 1.515653 0.000000 4.852828 4.248153 2.490506 1.415868 3.579789 3.125701 3.125103 0.000000 5.686635 4.054689 2.478146 2.928533 1.417187 3.673589 4.945373 3.771328 0.000000 3.815387 4.751545 2.478490 1.416641 3.071201 3.621996 3.930898 2.452264 3.335340 0.000000 4.516347 2.909045 2.491488 3.708212 1.417190 3.010842 4.422728 4.888150 2.453249 4.112526 0.000000 2.160695 3.471145 3.286618 3.408637 4.586407 2.591895 1.416202 3.803564 5.741867 3.995006 5.020490 0.000000 4.458260 3.068350 3.531171 3.781346 4.843587 2.509668 1.421022 3.477538 5.779056 4.965924 5.516854 2.432189 0.000000 5.596405 5.637379 3.780539 2.448010 4.769903 4.473861 4.241239 1.412242 4.747716 2.827113 6.099068 4.626445 4.478876 0.000000 6.699711 5.009449 3.771979 4.301466 2.449312 4.863661 6.231098 5.161604 1.411438 4.497852 2.828490 6.997589 7.086500 6.057807 0.000000 4.735579 6.024996 3.770895 2.446901 4.396834 4.833844 4.868933 2.826027 4.401199 1.410503 5.494673 4.792830 5.713826 2.445750 5.494590 0.000000 5.744758 4.135892 3.777507 4.861938 2.444911 4.382794 5.823792 6.020276 2.821891 5.098714 1.410425 6.419984 6.871528 7.160423 2.442071 6.401190 0.000000 5.550473 6.400613 4.283240 2.831057 5.105410 5.182962 4.999855 2.450862 5.016351 2.451352 6.357395 5.069014 5.511034 1.413798 6.207205 1.415338 7.329086 0.000000 6.732639 5.049625 4.285148 5.110212 2.834075 5.156862 6.607704 6.143422 2.451061 5.267645 2.454915 7.294522 7.565842 7.152697 1.413587 6.409637 1.414706 7.273561 0.000000 3.074185 4.684080 4.607435 4.503113 5.960786 3.880854 2.465271 4.588435 7.054364 5.009499 6.432806 1.413171 2.817482 5.130499 8.349605 5.519556 7.832509 5.573017 8.697729 0.000000 4.973892 4.388638 4.782373 4.789986 6.158056 3.822696 2.465904 4.317558 7.080662 5.815178 6.825672 2.818902 1.408099 4.995035 8.420353 6.338229 8.204812 5.978458 8.923529 2.447310 0.000000 4.416312 5.056368 5.217941 5.086081 6.628886 4.359096 2.847083 4.800369 7.634240 5.825781 7.216528 2.443276 2.440359 5.287963 8.978955 6.240788 8.625995 5.994864 9.425223 1.412461 1.413902 0.000000 5.330983 3.908795 2.713739 2.177521 3.806164 2.970273 2.960328 1.094401 4.044502 3.442324 5.064514 3.953042 2.923813 2.180003 5.415525 3.920164 6.207773 3.443579 6.364369 4.683461 3.845889 4.629016 0.000000 6.030679 4.520708 2.695328 2.649206 2.179613 3.942372 5.004728 3.155530 1.094691 3.107476 3.444339 5.834298 5.681784 3.959849 2.178144 3.911386 3.916571 4.288255 3.443060 7.038137 6.907397 7.501830 3.466809 0.000000 3.509539 4.814702 2.685863 2.173034 2.915147 3.827098 4.321509 3.438990 3.307741 1.094112 3.642120 4.251867 5.534327 3.921168 4.253174 2.183317 4.518275 3.447232 4.785473 5.371239 6.437403 6.361361 4.339213 3.401987 0.000000 3.904994 2.508599 2.717975 4.025162 2.178863 2.774089 4.047906 5.206400 3.442931 4.465291 1.092456 4.506769 5.200293 6.455627 3.920927 5.874333 2.177302 6.741592 3.445121 5.892296 6.437900 6.731866 5.337248 4.346369 3.964649 0.000000 5.302196 2.945052 3.651825 4.044035 4.795455 2.665391 2.166811 3.615134 5.597401 5.375752 5.504613 3.418954 1.095651 4.710697 6.847911 6.165144 6.767912 5.890343 7.364273 3.912612 2.178470 3.437366 2.789900 5.473139 5.972094 5.303476 0.000000 6.491765 6.293270 4.660529 3.438177 5.671351 5.192477 4.823673 2.172763 5.585793 3.922504 7.021824 5.275847 4.750956 1.095418 6.877189 3.440626 8.080452 2.180506 8.027908 5.580233 5.082212 5.475804 2.505173 4.717455 5.016538 7.372623 4.885321 0.000000 7.657751 5.983198 4.647028 4.958901 3.438749 5.793107 7.108061 5.650822 2.170883 5.076759 3.924097 7.899873 7.880117 6.380877 1.095629 5.868180 3.438240 6.482388 2.180902 9.214773 9.193328 9.791739 5.913571 2.500403 4.922726 5.016524 7.585139 7.121279 0.000000 5.125470 6.902200 4.647503 3.437334 5.110400 5.736739 5.779153 3.921463 5.061826 2.171137 6.072729 5.528213 6.701656 3.440147 5.984008 1.095446 6.858653 2.181451 6.827076 6.198434 7.268403 7.030469 5.015558 4.651353 2.511064 6.451623 7.208957 4.348898 6.296611 0.000000 6.123287 4.648290 4.656779 5.809313 3.434332 5.066684 6.466622 7.003509 3.917407 6.003422 2.168243 6.974210 7.536655 8.166031 3.436937 7.323605 1.095530 8.310620 2.180172 8.369671 8.842627 9.212202 7.169181 5.012080 5.326131 2.498683 7.459630 9.098522 4.347428 7.722388 0.000000 6.417687 7.478983 5.378638 3.926462 6.170161 6.255211 5.975504 3.443569 5.991496 3.443402 7.418839 5.951598 6.393713 2.180907 7.113404 2.181964 8.346518 1.095409 8.221342 6.285139 6.706413 6.641463 4.349296 5.206419 4.353419 7.814346 6.788833 2.514902 7.286606 2.515222 9.329594 0.000000 7.707679 6.042779 5.380539 6.175292 3.929469 6.227762 7.689188 7.189382 3.444062 6.256595 3.446766 8.363505 8.636799 8.152249 2.181732 7.335852 2.182910 8.222083 1.095397 9.770338 10.002268 10.511205 7.407269 4.348725 5.725828 4.349588 8.402268 9.013473 2.516998 7.671953 2.515778 9.128492 0.000000 3.106818 5.567837 5.379678 5.194683 6.671991 4.766472 3.452919 5.381256 7.776327 5.448079 7.061269 2.178337 3.910846 5.766290 9.034737 5.840192 8.429325 5.987876 9.331207 1.093609 3.439180 2.177853 5.615396 7.787060 5.704922 6.472088 5.005701 6.244431 9.907251 6.357248 8.908592 6.599519 10.383870 0.000000 6.067395 5.124077 5.642456 5.628344 6.981268 4.682241 3.454081 4.962155 7.815838 6.717017 7.688141 3.913656 2.173011 5.544708 9.148058 7.160767 9.036042 6.640130 9.701009 3.441309 1.094883 2.181884 4.336207 7.572449 7.406820 7.338061 2.510012 5.429992 9.868622 8.119409 9.686465 7.292265 10.767495 4.346784 0.000000 5.239794 6.125425 6.291299 6.070147 7.710232 5.454175 3.942206 5.694360 8.693150 6.728426 8.299523 3.432711 3.437414 6.003853 10.048576 7.000190 9.709583 6.659747 10.511605 2.171081 2.185331 1.095196 5.532277 8.518395 7.284220 7.794274 4.350137 6.068391 10.843960 7.730066 10.282118 7.178099 11.598405 2.499682 2.524257 0.000000 C19H14INO 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 0 385.11386999999974 AuxInfo=1/0/N:18,19,14,16,15,17,21,22,8,10,9,11,13,20,4,5,7,12,6,1,3,2/E:(1,2)(3,4,5,6)(9,10,11,12)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1/rA:36IO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s2s3;s6;s4;s5;s4;s5;s1s7;s7;s8;s9;s10;s11;s14s16;s15s17;s12;s13;s20s21;s8;s9;s10;s11;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2767687 0.1766874 0.1548928 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= 12720 NPrTT= 65109 LenC2= 11505 LenP2D= 37398. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 249 RedAO= T EigKep= 8.09D-04 NBF= 249 NBsUse= 249 1.00D-06 EigRej= -1.00D+00 NBFU= 249 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 244 244 244 244 244 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -872.319272673138 -871.934046703602 0.385225969536 -872.391446686512 -0.457399982910 -872.633578814500 -0.242132127988 -872.653226746457 -0.019647931957 -872.667358522476 -0.014131776019 -872.668293394476 -0.000934872000 -872.668358729356 -0.000065334880 -872.668377839541 -0.000019110185 -872.668380973332 -0.000003133791 -872.668381771014 -0.000000797682 -872.668381890883 -0.000000119869 -872.668381924675 -0.000000033792 -872.668381927126 -0.000000002451 -872.668381927626 -0.000000000500 -872.668381927592 0.000000000034 -872.668381927588 0.000000000004 -872.668381928 17 8.602090415156e+02 -5.263337231277e+03 1.910759768454e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=492418771. IVT= 208021 IEndB= 208021 NGot= 939524096 MDV= 454917701 LenX= 454917701 LenY= 454855259 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 31125 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523483 using IRadAn= 2. Defaulting to unpruned grid for atomic number 53. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=492221672. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 31125 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 110 vectors produced by pass 0 Test12= 1.31D-14 1.00D-09 XBig12= 5.18D+02 7.24D+00. AX will form 110 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.31D-14 1.00D-09 XBig12= 1.16D+02 1.75D+00. 108 vectors produced by pass 2 Test12= 1.31D-14 1.00D-09 XBig12= 6.61D-01 1.33D-01. 108 vectors produced by pass 3 Test12= 1.31D-14 1.00D-09 XBig12= 3.93D-04 1.36D-03. 90 vectors produced by pass 4 Test12= 1.31D-14 1.00D-09 XBig12= 8.88D-08 2.67D-05. 15 vectors produced by pass 5 Test12= 1.31D-14 1.00D-09 XBig12= 1.01D-11 2.11D-07. 3 vectors produced by pass 6 Test12= 1.31D-14 1.00D-09 XBig12= 2.16D-15 2.93D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 542 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 232.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 272.327 37.420 224.203 18.415 8.025 201.344 466.677 82.766 452.290 39.656 29.187 428.838 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3990.200S 2017-10-14T18:29:57.000+02:00 -18.74577 -14.05374 -10.01347 -9.96593 -9.95913 -9.95194 -9.94014 -9.92721 -9.92498 -9.92489 -9.92217 -9.91932 -9.91844 -9.91770 -9.91726 -9.91713 -9.90926 -9.90895 -9.90727 -9.90651 -9.90570 -0.95998 -0.87917 -0.80069 -0.78589 -0.77065 -0.71223 -0.70434 -0.69147 -0.68815 -0.67832 -0.66876 -0.63604 -0.59909 -0.57369 -0.56463 -0.55511 -0.55223 -0.54230 -0.51074 -0.49503 -0.47833 -0.45265 -0.44172 -0.43501 -0.43208 -0.41780 -0.40614 -0.40250 -0.39978 -0.39200 -0.38652 -0.37829 -0.37706 -0.36508 -0.35214 -0.34957 -0.33570 -0.33365 -0.32911 -0.32526 -0.31843 -0.31453 -0.31001 -0.30622 -0.27215 -0.26289 -0.25060 -0.24294 -0.23812 -0.23540 -0.22758 -0.21893 -0.20785 -0.19408 -0.07469 -0.07355 -0.05961 -0.05091 -0.04992 -0.04465 -0.03493 -0.01014 0.03757 0.04395 0.04628 0.07252 0.08147 0.09046 0.09793 0.10259 0.10533 0.11764 0.12053 0.12566 0.13116 0.13285 0.13366 0.13945 0.14379 0.15048 0.15782 0.16485 0.16961 0.17114 0.18517 0.19598 0.20511 0.20979 0.21980 0.22613 0.23341 0.23649 0.24979 0.25079 0.25391 0.25684 0.26769 0.27275 0.27742 0.27960 0.28587 0.29648 0.31006 0.31241 0.31841 0.32651 0.33135 0.33551 0.34306 0.34440 0.34661 0.35310 0.35657 0.35863 0.36321 0.36506 0.36756 0.37608 0.37968 0.38716 0.38829 0.39469 0.40076 0.40299 0.40470 0.41004 0.41518 0.42095 0.42933 0.43425 0.43828 0.44180 0.44671 0.44907 0.45468 0.47017 0.48524 0.48772 0.49486 0.50245 0.50966 0.51959 0.53006 0.53784 0.57401 0.57923 0.59050 0.59898 0.60120 0.61103 0.61242 0.61772 0.62614 0.63421 0.64262 0.65849 0.66669 0.67611 0.67763 0.69102 0.70043 0.70226 0.72003 0.74532 0.75823 0.79863 0.82057 0.86144 0.87772 0.88613 0.89612 0.90347 0.90759 0.91712 0.92780 0.93494 0.93771 0.96616 0.96937 0.97903 0.99745 1.00739 1.03351 1.04211 1.05067 1.07613 1.09494 1.09787 1.12140 1.13289 1.14699 1.17572 1.18725 1.19404 1.20432 1.24215 1.26941 1.27956 1.28939 1.35130 1.37751 1.47280 1.49993 1.50670 1.56381 1.71235 13.74949 22.25889 22.32483 22.34874 22.50741 22.53367 22.54599 22.54986 22.55728 22.56030 22.57384 22.62523 22.63322 22.65148 22.66319 22.66781 22.68729 22.76357 22.77090 22.77298 31.56694 41.56136 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 I O 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 H H 0.096370 -0.207363 -0.318796 0.380666 0.426846 0.000153 0.409771 -0.344388 -0.361867 -0.347150 -0.317110 -0.496175 -0.341857 -0.217536 -0.217727 -0.209917 -0.228996 -0.244352 -0.247340 -0.168797 -0.234857 -0.223407 0.250952 0.258106 0.273185 0.270051 0.260513 0.230615 0.226696 0.230668 0.229523 0.231264 0.229355 0.249881 0.235873 0.237148 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 I O N C C C C C C C C C C C C C C C C C C C 0.096370 -0.207363 -0.318796 0.380666 0.426846 0.000153 0.409771 -0.093437 -0.103761 -0.073965 -0.047059 -0.496175 -0.081344 0.013079 0.008969 0.020751 0.000527 -0.013088 -0.017985 0.081083 0.001016 0.013741 0.00000 3.68136097e-01 1.36142211e+00 -8.00497187e-01 2.72327455e+02 3.74200477e+01 2.24203015e+02 1.84146757e+01 8.02468762e+00 2.01343870e+02 -7.9592 0.0003 0.0005 0.0005 5.8871 9.8486 21.3462 25.0771 37.4259 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.6808 24.9022 37.4091 51.2254 69.2492 76.6469 89.4326 102.6560 127.8003 154.5424 213.2098 236.8245 254.2873 271.0312 286.6043 310.9489 353.2637 395.2715 405.0408 411.9201 440.9790 450.3907 509.9322 527.3298 540.7003 611.4015 615.6111 616.8663 630.9940 656.8526 691.0166 695.1755 698.7099 705.9819 733.7397 760.1709 764.7633 768.1270 832.8910 841.1217 842.8218 873.5378 912.2580 916.8195 940.2090 955.4721 970.4760 972.5004 988.2449 989.5648 990.3159 990.8293 993.4824 994.9275 1023.4331 1028.5975 1035.5217 1081.1656 1086.9931 1104.3192 1117.4680 1172.3219 1172.9205 1175.2252 1184.2147 1188.6013 1206.9281 1257.4169 1267.1183 1289.9908 1316.7264 1327.2791 1357.4471 1377.4486 1387.0147 1413.0663 1437.8376 1444.3777 1448.5115 1479.7706 1481.6406 1560.7750 1564.9280 1591.0135 1591.5542 1595.9899 1604.7860 1613.0217 3129.1351 3130.7367 3133.5187 3139.4815 3140.2298 3144.1999 3153.3064 3154.5555 3160.4521 3163.2049 3165.8682 3172.9257 3174.0248 3184.3343 6.3412 8.0708 4.4494 5.2701 4.4193 4.8843 5.8500 8.8879 4.9088 6.3580 6.0212 5.3126 4.5748 5.7455 6.7425 5.5738 7.4019 4.5216 2.8605 2.8807 5.1309 3.9560 4.1799 3.8547 4.6943 5.6188 5.5045 6.1425 6.7239 6.8933 4.0260 2.3493 1.9658 7.1066 2.6069 1.9212 1.7230 1.5544 2.3987 1.5452 1.3165 1.4275 1.5425 1.4506 4.4943 1.4088 1.3833 1.3878 4.7215 4.2200 1.5123 1.4347 1.7502 2.8918 2.5435 2.0013 2.5152 1.5944 1.6175 2.3970 1.7636 1.0516 1.0492 1.0602 1.1179 1.1605 2.8240 1.6006 3.8268 3.1683 1.4228 1.4417 9.1387 7.9004 9.8218 2.1356 2.2824 2.3272 2.4322 2.3469 2.2702 9.0758 6.7555 6.5373 6.6105 6.6004 6.0927 6.2771 1.0849 1.0849 1.0860 1.0892 1.0888 1.0903 1.0940 1.0930 1.0951 1.0962 1.0992 1.1009 1.1001 1.0965 0.0016 0.0029 0.0037 0.0081 0.0125 0.0169 0.0276 0.0552 0.0472 0.0895 0.1613 0.1756 0.1743 0.2487 0.3263 0.3175 0.5442 0.4162 0.2765 0.2880 0.5879 0.4728 0.6404 0.6315 0.8086 1.2375 1.2291 1.3771 1.5773 1.7523 1.1327 0.6689 0.5654 2.0869 0.8269 0.6541 0.5937 0.5404 0.9804 0.6441 0.5510 0.6418 0.7563 0.7184 2.3408 0.7578 0.7676 0.7733 2.7168 2.4347 0.8738 0.8298 1.0178 1.6865 1.5696 1.2475 1.5891 1.0981 1.1261 1.7223 1.2975 0.8515 0.8504 0.8627 0.9237 0.9660 2.4237 1.4911 3.6201 3.1063 1.4534 1.4964 9.9215 8.8318 11.1328 2.5125 2.7800 2.8605 3.0067 3.0278 2.9363 13.0261 9.7475 9.7498 9.8657 9.9056 9.2447 9.6225 6.2587 6.2654 6.2829 6.3252 6.3261 6.3508 6.4091 6.4084 6.4449 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