Gaussian 09 GINC-KIMIK2071 CBGUSER 000275724 EM64L-G09RevD.01 20-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 367.1184699999997 0 1 AuxInfo=1/0/N:20,21,18,19,14,15,12,13,17,11,10,16,8,9,6,7,5,4,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(13,14)(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/rA:34ICCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s2;s3s4;s2;s2;s3s6;s3s7;s4;s5;s6;s7;s8;s9;s1s10;s11s16;s12;s13;s14s18;s15s19;s2;s3;s10;s11;s12;s13;s14;s15;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29402.inp" -scrdir="/scratch/" chk=000275724.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000275724 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 34 127 12 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 1 126.9004000 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 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 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 2 2 2 3 3 3 3 4 4 5 6 6 7 7 8 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 18 18 19 19 20 21 16 4 6 7 22 5 8 9 23 5 10 11 8 12 9 13 14 15 16 24 17 25 18 26 19 27 20 28 21 29 17 30 20 31 21 32 33 34 2.1176 1.5254 1.5262 1.5262 1.105 1.5257 1.5262 1.5262 1.1049 1.4258 1.3865 1.3854 1.4241 1.3855 1.4241 1.3855 1.3856 1.3855 1.4024 1.0899 1.4095 1.0881 1.4078 1.0874 1.4078 1.0874 1.4078 1.0873 1.4078 1.0873 1.387 1.0911 1.3928 1.0888 1.3928 1.0888 1.0888 1.0888 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 6 6 7 5 5 5 8 8 9 2 2 5 3 3 4 2 2 8 2 2 9 3 3 6 3 3 7 4 4 16 5 5 17 6 6 18 7 7 19 8 8 20 9 9 21 1 1 10 11 11 16 12 12 20 13 13 21 14 14 18 15 15 19 2 2 2 2 2 2 3 3 3 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 6 7 22 7 22 22 8 9 23 9 23 23 5 10 10 4 11 11 8 12 12 9 13 13 6 14 14 7 15 15 16 24 24 17 25 25 18 26 26 19 27 27 20 28 28 21 29 29 10 17 17 16 30 30 20 31 31 21 32 32 18 33 33 19 34 34 105.2365 105.2399 113.4119 105.3332 113.3995 113.3957 105.2563 105.2598 113.4139 105.3271 113.3837 113.3797 113.4216 125.9831 120.5953 113.3425 126.1717 120.4857 113.4039 126.1103 120.4858 113.4039 126.1103 120.4858 113.4063 126.1006 120.4931 113.4061 126.1006 120.4932 117.8455 121.1001 121.0545 119.1013 121.1675 119.7312 118.8175 121.1126 120.0699 118.8174 121.1138 120.0688 118.814 121.1212 120.0648 118.814 121.1222 120.0638 118.4508 119.1241 122.4251 119.5471 119.3221 121.1308 120.6954 119.2842 120.0204 120.6953 119.283 120.0217 120.6942 119.2884 120.0174 120.6942 119.2872 120.0186 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 7 22 22 4 4 7 7 22 22 4 4 6 6 22 22 8 8 9 9 23 23 5 5 9 9 23 23 5 5 8 8 23 23 2 2 10 10 2 2 5 5 3 3 4 4 2 2 12 12 2 2 8 8 2 2 13 13 2 2 9 9 3 3 6 6 3 3 7 7 4 4 24 24 5 5 25 25 6 6 26 26 7 7 27 27 8 8 28 28 9 9 29 29 1 1 10 10 12 12 31 31 13 13 32 32 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 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 18 18 18 18 19 19 19 19 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 5 5 5 5 5 5 8 8 8 8 8 8 9 9 9 9 9 9 5 5 5 5 10 10 10 10 11 11 11 11 8 8 8 8 12 12 12 12 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 17 17 17 17 20 20 20 20 21 21 21 21 5 10 5 10 5 10 8 12 8 12 8 12 9 13 9 13 9 13 4 11 4 11 4 11 6 14 6 14 6 14 7 15 7 15 7 15 3 11 3 11 16 24 16 24 17 25 17 25 3 14 3 14 18 26 18 26 3 15 3 15 19 27 19 27 20 28 20 28 21 29 21 29 1 17 1 17 16 30 16 30 20 31 20 31 21 32 21 32 18 33 18 33 19 34 19 34 11 30 11 30 14 33 14 33 15 34 15 34 -55.498 124.5065 55.4954 -124.5 179.9975 0.0021 55.5046 -124.5244 -55.4223 124.5487 -179.9831 -0.0122 -55.5023 124.5219 55.4222 -124.5537 179.9854 0.0096 55.5023 -124.5036 -55.5002 124.4939 -179.9977 -0.0036 -55.5247 124.5211 55.4297 -124.5245 179.9562 0.002 55.5222 -124.5189 -55.4297 124.5291 -179.9587 0.0001 0.0001 -179.9943 179.9958 0.0014 179.9952 -0.0051 0.0001 179.9998 -179.9957 0.0061 -0.002 179.9998 -0.0052 179.9519 -179.978 -0.0209 -179.9551 0.0526 0.014 -179.9783 0.0054 -179.956 179.9827 0.0213 179.9587 -0.0462 -0.0156 179.9795 179.9634 -0.014 0.0122 -179.9652 -179.9674 0.0091 -0.0112 179.9653 -179.9982 -0.0008 0.002 179.9994 0.0012 -179.9998 179.9995 -0.0015 0.0009 -179.9878 179.9933 0.0046 0.0004 179.9895 -179.9947 -0.0057 0.0027 179.9965 179.9804 -0.0258 -0.0039 -179.997 -179.9807 0.0262 179.9976 -0.0014 0.0002 -179.9988 -0.0094 179.9969 179.9792 -0.0145 0.0095 -179.9975 -179.9795 0.0135 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 204 204 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 34 34 34 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= 11476 NPrTT= 58776 LenC2= 10708 LenP2D= 35856. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 237 RedAO= T EigKep= 4.54D-04 NBF= 237 NBsUse= 237 1.00D-06 EigRej= -1.00D+00 NBFU= 237 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01145 0.01147 0.01163 0.01289 0.01376 0.01376 0.01444 0.01881 0.01882 0.02045 0.02045 0.02070 0.02085 0.02085 0.02093 0.02093 0.02123 0.02132 0.02133 0.02133 0.02151 0.02170 0.02170 0.02183 0.02183 0.02203 0.02206 0.05330 0.05346 0.05357 0.05371 0.09319 0.09358 0.10641 0.12953 0.13907 0.15558 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16213 0.18635 0.18643 0.22000 0.22000 0.22467 0.22616 0.22831 0.23585 0.24592 0.24598 0.24848 0.25226 0.27845 0.28061 0.28100 0.28259 0.28275 0.30489 0.33140 0.33241 0.34510 0.34739 0.34884 0.34950 0.34952 0.34954 0.34958 0.35069 0.35115 0.35122 0.35129 0.35379 0.35398 0.36251 0.40688 0.41500 0.41509 0.41724 0.43259 0.43710 0.45221 0.45701 0.46250 0.46843 0.46845 0.46929 0.47817 0.47922 0.49613 RFO step: Lambda=-1.19328087D-05. 1 2 0.00072381 0.00000062 0.00000064 0.00000028 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 A61 A62 A63 A64 A65 A66 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 4.07797 2.90520 2.90743 2.90744 2.08250 2.90583 2.90881 2.90881 2.08270 2.68889 2.65399 2.65285 2.68925 2.65398 2.68925 2.65398 2.65430 2.65429 2.67857 2.06760 2.68587 2.07076 2.68350 2.07173 2.68350 2.07173 2.68374 2.07176 2.68375 2.07176 2.66342 2.06710 2.66916 2.07065 2.66915 2.07065 2.07071 2.07071 1.84345 1.84349 1.97256 1.84808 1.97234 1.97234 1.84465 1.84467 1.97211 1.84689 1.97203 1.97204 1.97407 2.20069 2.10842 1.97100 2.21558 2.09661 1.97239 2.20825 2.10254 1.97238 2.20827 2.10253 1.97179 2.21007 2.10133 1.97179 2.21005 2.10134 2.06629 2.10798 2.10892 2.09148 2.10891 2.08279 2.08129 2.10453 2.09736 2.08129 2.10454 2.09735 2.08156 2.10442 2.09720 2.08156 2.10443 2.09720 2.07263 2.08730 2.12325 2.08031 2.09479 2.10808 2.09967 2.08962 2.09390 2.09967 2.08961 2.09390 2.09998 2.08964 2.09356 2.09998 2.08964 2.09356 -0.97674 2.16482 0.97668 -2.16495 3.14158 -0.00005 0.97663 -2.16729 -0.97356 2.16572 -3.14155 -0.00228 -0.97661 2.16731 0.97355 -2.16572 3.14154 0.00227 0.97652 -2.16506 -0.97655 2.16506 3.14157 -0.00002 -0.97607 2.16729 0.97544 -2.16439 -3.14116 0.00219 0.97605 -2.16729 -0.97544 2.16440 3.14116 -0.00218 0.00003 -3.14157 -3.14153 0.00006 -3.14156 -0.00001 -0.00001 3.14154 3.14153 -0.00002 -0.00005 3.14158 -0.00119 3.13876 -3.14061 -0.00067 -3.13846 0.00262 0.00066 -3.14145 0.00120 -3.13877 3.14062 0.00066 3.13845 -0.00262 -0.00066 3.14146 3.13993 -0.00130 0.00023 -3.14101 -3.13994 0.00129 -0.00021 3.14102 3.14146 -0.00004 -0.00009 3.14159 0.00000 -3.14155 3.14156 0.00001 -0.00022 -3.14156 -3.14130 0.00055 0.00022 3.14156 3.14130 -0.00055 0.00021 3.14142 3.14145 -0.00053 -0.00022 -3.14142 -3.14145 0.00053 -3.14146 0.00009 0.00004 -3.14159 -0.00021 -3.14142 3.14113 -0.00008 0.00022 3.14142 -3.14112 0.00008 0.00014 0.00011 0.00003 0.00003 -0.00009 0.00005 0.00003 0.00003 -0.00006 -0.00077 0.00042 0.00019 -0.00077 0.00034 -0.00077 0.00034 0.00033 0.00033 -0.00066 -0.00015 -0.00060 -0.00002 -0.00069 -0.00008 -0.00069 -0.00008 -0.00070 -0.00008 -0.00070 -0.00008 0.00042 -0.00010 0.00029 -0.00005 0.00029 -0.00005 -0.00005 -0.00005 -0.00002 -0.00002 0.00001 -0.00004 0.00003 0.00003 -0.00001 -0.00001 0.00002 -0.00004 0.00002 0.00002 0.00000 -0.00016 0.00016 0.00003 0.00005 -0.00009 0.00003 -0.00003 0.00000 0.00003 -0.00003 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00000 -0.00011 0.00001 0.00010 0.00007 -0.00013 0.00007 0.00000 -0.00016 0.00015 0.00000 -0.00016 0.00015 0.00001 -0.00015 0.00015 0.00001 -0.00015 0.00015 0.00014 -0.00012 -0.00003 -0.00001 0.00029 -0.00028 -0.00001 0.00017 -0.00016 -0.00001 0.00017 -0.00016 0.00000 0.00016 -0.00016 0.00000 0.00016 -0.00016 0.00003 0.00003 -0.00003 -0.00003 0.00000 0.00000 -0.00002 -0.00003 0.00003 0.00002 -0.00001 -0.00001 0.00002 0.00003 -0.00003 -0.00002 0.00001 0.00001 -0.00003 -0.00003 0.00003 0.00003 0.00000 0.00000 0.00002 0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00002 0.00001 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 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-0.00112 0.00088 0.00097 -0.00032 -0.00065 0.00018 0.00185 -0.00203 -0.00016 0.00132 -0.00115 -0.00016 0.00132 -0.00116 -0.00014 0.00127 -0.00113 -0.00014 0.00127 -0.00113 0.00009 0.00008 -0.00010 -0.00011 0.00000 -0.00002 0.00005 -0.00016 0.00015 -0.00006 -0.00014 -0.00035 -0.00004 0.00017 -0.00015 0.00006 0.00014 0.00036 -0.00010 -0.00009 0.00011 0.00012 0.00000 0.00001 0.00023 0.00019 0.00019 0.00015 0.00001 -0.00003 -0.00023 -0.00020 -0.00019 -0.00016 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00001 0.00002 0.00003 0.00000 0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00016 -0.00012 0.00003 0.00007 0.00021 0.00017 -0.00001 -0.00005 0.00016 0.00013 -0.00004 -0.00007 -0.00022 -0.00018 0.00001 0.00005 -0.00002 -0.00006 -0.00006 -0.00011 0.00003 0.00007 0.00007 0.00011 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00006 -0.00001 -0.00001 0.00004 0.00006 0.00001 0.00002 -0.00003 -0.00001 0.00005 0.00004 0.00010 0.00000 -0.00006 -0.00004 -0.00010 0.00001 0.00002 0.00001 0.00002 0.00007 0.00001 0.00001 -0.00004 -0.00007 -0.00001 -0.00001 0.00005 0.00021 0.00044 0.00006 0.00006 -0.00026 0.00008 0.00009 0.00009 -0.00017 -0.00236 0.00116 0.00065 -0.00230 0.00101 -0.00230 0.00101 0.00100 0.00100 -0.00202 -0.00040 -0.00201 0.00006 -0.00215 -0.00013 -0.00216 -0.00013 -0.00219 -0.00012 -0.00219 -0.00012 0.00136 -0.00033 0.00111 -0.00014 0.00111 -0.00014 -0.00014 -0.00014 -0.00047 -0.00046 0.00014 -0.00048 0.00056 0.00056 -0.00030 -0.00029 0.00045 -0.00058 0.00030 0.00030 0.00038 -0.00125 0.00087 0.00036 0.00009 -0.00046 0.00043 -0.00050 0.00007 0.00043 -0.00050 0.00007 0.00035 -0.00037 0.00003 0.00035 -0.00037 0.00003 -0.00081 0.00011 0.00070 0.00032 -0.00079 0.00047 -0.00006 -0.00124 0.00130 -0.00006 -0.00125 0.00130 -0.00004 -0.00121 0.00125 -0.00004 -0.00121 0.00126 0.00041 -0.00075 0.00034 -0.00026 0.00240 -0.00214 -0.00002 0.00127 -0.00125 -0.00002 0.00127 -0.00126 0.00002 0.00120 -0.00123 0.00002 0.00121 -0.00123 0.00046 0.00043 -0.00046 -0.00049 0.00000 -0.00003 -0.00038 -0.00067 0.00053 0.00024 -0.00018 -0.00048 0.00039 0.00069 -0.00053 -0.00023 0.00019 0.00049 -0.00044 -0.00043 0.00045 0.00047 0.00000 0.00001 0.00050 0.00061 -0.00019 -0.00008 -0.00004 0.00007 -0.00051 -0.00063 0.00019 0.00007 0.00004 -0.00008 0.00000 -0.00001 0.00002 0.00001 0.00003 0.00003 0.00000 0.00001 -0.00003 -0.00003 -0.00001 -0.00002 -0.00017 -0.00027 0.00010 0.00000 0.00032 0.00028 0.00000 -0.00003 0.00017 0.00029 -0.00012 0.00000 -0.00033 -0.00030 -0.00001 0.00002 -0.00011 -0.00018 0.00001 -0.00006 0.00013 0.00019 0.00000 0.00006 -0.00002 -0.00001 -0.00003 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00002 0.00004 0.00001 -0.00001 -0.00002 -0.00004 -0.00001 0.00002 0.00005 0.00009 0.00001 -0.00003 -0.00005 -0.00009 0.00002 0.00003 0.00001 0.00002 0.00002 -0.00002 0.00000 -0.00004 -0.00002 0.00002 0.00000 0.00004 4.07818 2.90565 2.90749 2.90750 2.08224 2.90591 2.90890 2.90889 2.08253 2.68653 2.65516 2.65350 2.68695 2.65499 2.68695 2.65500 2.65530 2.65529 2.67654 2.06721 2.68387 2.07082 2.68134 2.07160 2.68134 2.07160 2.68156 2.07164 2.68155 2.07163 2.66478 2.06677 2.67026 2.07051 2.67026 2.07051 2.07057 2.07057 1.84298 1.84303 1.97270 1.84760 1.97290 1.97290 1.84435 1.84437 1.97256 1.84631 1.97233 1.97234 1.97445 2.19944 2.10929 1.97137 2.21567 2.09615 1.97282 2.20775 2.10261 1.97281 2.20777 2.10260 1.97213 2.20970 2.10135 1.97214 2.20968 2.10137 2.06548 2.10809 2.10962 2.09180 2.10812 2.08327 2.08123 2.10329 2.09866 2.08123 2.10330 2.09865 2.08152 2.10321 2.09845 2.08152 2.10321 2.09846 2.07305 2.08654 2.12359 2.08005 2.09720 2.10594 2.09965 2.09089 2.09265 2.09966 2.09089 2.09264 2.10001 2.09085 2.09233 2.10000 2.09085 2.09234 -0.97628 2.16525 0.97621 -2.16544 3.14158 -0.00008 0.97625 -2.16796 -0.97302 2.16595 3.14145 -0.00276 -0.97622 2.16800 0.97302 -2.16595 -3.14146 0.00276 0.97608 -2.16549 -0.97610 2.16552 3.14157 0.00000 -0.97557 2.16790 0.97524 -2.16447 -3.14120 0.00227 0.97555 -2.16792 -0.97525 2.16447 3.14120 -0.00226 0.00003 -3.14158 -3.14150 0.00007 -3.14154 0.00002 -0.00001 3.14155 3.14150 -0.00006 -0.00006 3.14156 -0.00136 3.13849 -3.14051 -0.00066 -3.13814 0.00290 0.00066 -3.14148 0.00137 -3.13848 3.14051 0.00066 3.13812 -0.00292 -0.00066 3.14148 3.13982 -0.00148 0.00023 -3.14107 -3.13981 0.00149 -0.00022 3.14108 3.14144 -0.00005 -0.00012 3.14158 0.00001 -3.14155 3.14157 0.00001 -0.00023 -3.14155 -3.14128 0.00059 0.00024 3.14156 3.14128 -0.00058 0.00019 3.14144 3.14150 -0.00044 -0.00021 -3.14145 -3.14151 0.00043 -3.14144 0.00012 0.00005 -3.14157 -0.00020 -3.14144 3.14112 -0.00012 0.00020 3.14144 -3.14112 0.00012 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000774 0.000174 0.003792 0.000724 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.162146e-05 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 2 2 2 3 3 3 3 4 4 5 6 6 7 7 8 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 18 18 19 19 20 21 16 4 6 7 22 5 8 9 23 5 10 11 8 12 9 13 14 15 16 24 17 25 18 26 19 27 20 28 21 29 17 30 20 31 21 32 33 34 2.158 1.5374 1.5385 1.5386 1.102 1.5377 1.5393 1.5393 1.1021 1.4229 1.4044 1.4038 1.4231 1.4044 1.4231 1.4044 1.4046 1.4046 1.4174 1.0941 1.4213 1.0958 1.42 1.0963 1.42 1.0963 1.4202 1.0963 1.4202 1.0963 1.4094 1.0939 1.4125 1.0957 1.4125 1.0957 1.0958 1.0958 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0008|-DE/DX = 0.0004|-DE/DX = 0.0002|-DE/DX = -0.0008|-DE/DX = 0.0003|-DE/DX = -0.0008|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = -0.0007|-DE/DX = -0.0001|-DE/DX = -0.0006|-DE/DX = 0.0|-DE/DX = -0.0007|-DE/DX = -0.0001|-DE/DX = -0.0007|-DE/DX = -0.0001|-DE/DX = -0.0007|-DE/DX = -0.0001|-DE/DX = -0.0007|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 4 4 4 6 6 7 5 5 5 8 8 9 2 2 5 3 3 4 2 2 8 2 2 9 3 3 6 3 3 7 4 4 16 5 5 17 6 6 18 7 7 19 8 8 20 9 9 21 1 1 10 11 11 16 12 12 20 13 13 21 14 14 18 15 15 19 2 2 2 2 2 2 3 3 3 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 6 7 22 7 22 22 8 9 23 9 23 23 5 10 10 4 11 11 8 12 12 9 13 13 6 14 14 7 15 15 16 24 24 17 25 25 18 26 26 19 27 27 20 28 28 21 29 29 10 17 17 16 30 30 20 31 31 21 32 32 18 33 33 19 34 34 105.6221 105.6242 113.0191 105.8873 113.0066 113.0068 105.6908 105.6916 112.9935 105.8188 112.9891 112.9897 113.1058 126.0904 120.8038 112.9301 126.9432 120.1267 113.0095 126.5236 120.4667 113.0091 126.5247 120.4661 112.975 126.6277 120.3972 112.9753 126.6268 120.3978 118.3898 120.7782 120.832 119.833 120.8317 119.3353 119.2493 120.581 120.1697 119.2494 120.5815 120.1691 119.2645 120.5746 120.1609 119.2645 120.5747 120.1608 118.7532 119.5933 121.6535 119.1932 120.0228 120.784 120.302 119.7264 119.9716 120.3022 119.726 119.9717 120.3202 119.7278 119.952 120.32 119.7276 119.9524 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002 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 6 6 7 7 22 22 4 4 7 7 22 22 4 4 6 6 22 22 8 8 9 9 23 23 5 5 9 9 23 23 5 5 8 8 23 23 2 2 10 10 2 2 5 5 3 3 4 4 2 2 12 12 2 2 8 8 2 2 13 13 2 2 9 9 3 3 6 6 3 3 7 7 4 4 24 24 5 5 25 25 6 6 26 26 7 7 27 27 8 8 28 28 9 9 29 29 1 1 10 10 12 12 31 31 13 13 32 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 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 18 18 18 18 19 19 19 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 5 5 5 5 5 5 8 8 8 8 8 8 9 9 9 9 9 9 5 5 5 5 10 10 10 10 11 11 11 11 8 8 8 8 12 12 12 12 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 17 17 17 17 20 20 20 20 21 21 21 5 10 5 10 5 10 8 12 8 12 8 12 9 13 9 13 9 13 4 11 4 11 4 11 6 14 6 14 6 14 7 15 7 15 7 15 3 11 3 11 16 24 16 24 17 25 17 25 3 14 3 14 18 26 18 26 3 15 3 15 19 27 19 27 20 28 20 28 21 29 21 29 1 17 1 17 16 30 16 30 20 31 20 31 21 32 21 32 18 33 18 33 19 34 19 34 11 30 11 30 14 33 14 33 15 34 15 -55.963 124.035 55.9594 -124.0426 179.999 -0.003 55.9565 -124.1765 -55.7806 124.0864 180.0023 -0.1306 -55.9555 124.1777 55.7802 -124.0866 -180.0029 0.1303 55.9503 -124.049 -55.952 124.0486 179.9985 -0.0009 -55.9245 124.1767 55.8884 -124.0104 -179.9754 0.1257 55.9236 -124.1765 -55.8888 124.0111 179.9754 -0.1247 0.0019 -179.9987 -179.9962 0.0032 -179.9984 -0.0006 -0.0006 179.9972 179.9963 -0.0014 -0.003 179.9993 -0.068 179.8379 -179.944 -0.0381 -179.8204 0.15 0.0376 -179.992 0.0687 -179.8382 179.9445 0.0376 179.8202 -0.1501 -0.0376 179.9922 179.9049 -0.0747 0.0129 -179.9667 -179.9053 0.0741 -0.0121 179.9672 179.9927 -0.0022 -0.0051 180.0 0.0003 -179.9974 179.998 0.0003 -0.0126 -179.9981 -179.9831 0.0314 0.0128 179.9982 179.9832 -0.0314 0.012 179.9899 179.9916 -0.0305 -0.0126 -179.9903 -179.992 0.0302 -179.9925 0.0052 0.0024 -179.9999 -0.0122 -179.9901 179.9732 -0.0046 0.0123 179.9901 -179.973 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 367.1184699999997 AuxInfo=1/0/N:20,21,18,19,14,15,12,13,17,11,10,16,8,9,6,7,5,4,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(13,14)(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/rA:34ICCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s2;s3s4;s2;s2;s3s6;s3s7;s4;s5;s6;s7;s8;s9;s1s10;s11s16;s12;s13;s14s18;s15s19;s2;s3;s10;s11;s12;s13;s14;s15;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.638179 0.000000 6.402157 2.636606 0.000000 4.346356 1.525404 2.466612 0.000000 4.884786 2.467517 1.525653 1.425761 0.000000 6.519163 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1.539277 2.833830 2.452379 1.423090 2.838237 0.000000 6.988808 2.470624 1.539275 2.833862 2.452390 2.838228 1.423091 2.455709 0.000000 3.099799 2.622908 3.793641 1.404432 2.458413 3.617817 3.617904 4.143312 4.143390 0.000000 4.444740 3.790112 2.632503 2.449596 1.403828 4.143408 4.143415 3.625475 3.625483 2.846720 0.000000 7.378619 2.628977 3.793478 3.621929 4.145004 1.404425 3.626391 2.454455 4.147633 4.542526 5.365013 0.000000 7.378974 2.628995 3.793476 3.621981 4.145016 3.626401 1.404426 4.147644 2.454450 4.542663 5.365019 4.552075 0.000000 8.045734 3.792871 2.630987 4.144255 3.624734 2.453752 4.147508 1.404596 3.626847 5.366405 4.554596 2.845901 5.368920 0.000000 8.046046 3.792872 2.630970 4.144287 3.624732 4.147498 2.453755 3.626840 1.404591 5.366507 4.554588 5.368910 2.845900 4.553110 0.000000 2.157971 3.885966 4.336645 2.423753 2.807154 4.707284 4.707379 4.916940 4.917033 1.417437 2.441462 5.675482 5.675632 6.021367 6.021494 0.000000 3.106015 4.355055 3.908046 2.825062 2.444590 4.935798 4.935848 4.729582 4.729635 2.468273 1.421304 6.037370 6.037445 5.698648 5.698712 1.409422 0.000000 8.393128 3.900179 4.351193 4.721758 4.931800 2.436772 4.725395 2.819862 4.933907 5.685398 6.034158 1.420045 5.692246 2.457082 6.035664 6.660313 6.827059 0.000000 8.393582 3.900194 4.351183 4.721813 4.931808 4.725400 2.436775 4.933911 2.819853 5.685556 6.034158 5.692244 1.420047 6.035668 2.457078 6.660497 6.827150 6.675004 0.000000 8.692040 4.349720 3.901959 4.930271 4.723947 2.818934 4.933420 2.437222 4.725739 6.031171 5.693917 2.456745 6.035068 1.420176 5.692997 6.809363 6.680978 1.412456 6.822948 0.000000 8.692476 4.349731 3.901947 4.930322 4.723954 4.933420 2.818941 4.725739 2.437218 6.031316 5.693915 6.035064 2.456747 5.692999 1.420177 6.809541 6.681069 6.822948 1.412453 6.675290 0.000000 5.730129 1.102011 3.727320 2.214254 3.432280 2.215148 2.215155 3.432238 3.432241 2.798194 4.646436 2.807431 2.807459 4.650640 4.650647 4.200817 4.961716 4.214229 4.214257 4.957971 4.957993 0.000000 7.087957 3.727426 1.102117 3.430619 2.214316 3.432380 3.432387 2.215663 2.215668 4.653496 2.814001 4.651599 4.651600 2.809975 2.809963 4.946985 4.222878 4.960037 4.960029 4.216752 4.216742 4.829437 0.000000 3.163058 2.885795 4.645937 2.177655 3.453580 3.981134 3.981254 4.800203 4.800304 1.094129 3.940846 4.672715 4.672916 6.018768 6.018912 2.189965 3.458764 5.923479 5.923710 6.498436 6.498644 2.620415 5.591042 0.000000 5.283672 4.649836 2.903958 3.449102 2.179067 4.809113 4.809102 3.998158 3.998145 3.942482 1.095799 6.026782 6.026760 4.695386 4.695343 3.431683 2.178748 6.511475 6.511437 5.942535 5.942492 5.591093 2.646945 5.036600 0.000000 7.404863 2.892688 4.647893 3.986881 4.803934 2.177375 3.991086 3.451551 4.806372 4.672542 6.018573 1.096313 4.684116 3.942212 6.023681 5.916001 6.505980 2.187059 5.932474 3.449532 6.504735 2.630873 5.591630 4.542396 6.794441 0.000000 7.405232 2.892723 4.647903 3.986946 4.803959 3.991115 2.177382 4.806398 3.451551 4.672692 6.018591 4.684134 1.096313 6.023703 3.942211 5.916161 6.506064 5.932489 2.187053 6.504752 3.449529 2.630924 5.591641 4.542621 6.794433 4.555971 0.000000 8.547221 4.647897 2.895309 4.804175 3.990496 3.451046 4.806646 2.177473 3.991956 6.024111 4.689802 3.942224 6.024260 1.096326 4.685848 6.493556 5.940889 3.449745 6.506040 2.187092 5.934013 5.591228 2.634414 6.790891 4.571012 5.038533 6.793764 0.000000 8.547506 4.647893 2.895286 4.804196 3.990486 4.806631 3.451049 3.991942 2.177469 6.024195 4.689784 6.024248 3.942223 4.685844 1.096326 6.493666 5.940941 6.506037 3.449740 5.934011 2.187092 5.591230 2.634393 6.791012 4.570958 6.793741 5.038532 4.558472 0.000000 3.176228 5.448206 4.809065 3.918923 3.435043 5.980189 5.980248 5.676271 5.676334 3.459425 2.184588 7.055107 7.055197 6.534750 6.534832 2.181998 1.093864 7.766519 7.766632 7.537173 7.537287 6.044424 4.948336 4.362772 2.505480 7.539761 7.539858 6.658302 6.658373 0.000000 9.119412 4.802288 5.446208 5.669851 5.977936 3.429179 5.673350 3.915594 5.979959 6.521500 7.053195 2.181807 6.528954 3.449127 7.054928 7.517699 7.767271 1.095738 7.531761 2.177620 7.763452 4.939945 6.044670 6.640261 7.546559 2.514346 6.649914 4.353668 7.541523 8.691233 0.000000 9.119933 4.802303 5.446197 5.669908 5.977944 5.673355 3.429179 5.979963 3.915585 6.521670 7.053195 6.528952 2.181804 7.054931 3.449124 7.517901 7.767370 7.531760 1.095738 7.763452 2.177619 4.939974 6.044662 6.640518 7.546517 6.649899 2.514331 7.541525 4.353666 8.691358 8.318614 0.000000 9.603712 5.444791 4.804367 5.976714 5.672334 3.914700 5.979512 3.429617 5.673830 7.051435 6.532025 3.448744 7.054396 2.181968 6.529949 7.751246 7.538624 2.177438 7.763595 1.095773 7.532283 6.042532 4.942966 7.534697 6.661584 4.353420 7.540252 2.514377 6.651764 8.325320 2.506946 8.688546 0.000000 9.604202 5.444802 4.804350 5.976764 5.672337 5.979509 3.914708 5.673825 3.429611 7.051589 6.532018 7.054391 3.448748 6.529945 2.181967 7.751438 7.538720 7.763593 2.177440 7.532279 1.095773 6.042556 4.942949 7.534921 6.661530 7.540237 4.353418 6.651758 2.514374 8.325444 8.688545 2.506952 8.319419 0.000000 0.3848674 0.1181755 0.1040671 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= 234 235 235 235 235 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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= 11476 NPrTT= 58776 LenC2= 10682 LenP2D= 35626. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 237 RedAO= T EigKep= 4.95D-04 NBF= 237 NBsUse= 237 1.00D-06 EigRej= -1.00D+00 NBFU= 237 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= 234 235 235 235 235 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -780.054094279566 -780.149395595352 -0.095301315787 -780.299304370052 -0.149908774700 -780.297018222381 0.002286147671 -780.304666425571 -0.007648203190 -780.306854351371 -0.002187925800 -780.306876725992 -0.000022374621 -780.306884889217 -0.000008163224 -780.306885414668 -0.000000525451 -780.306885489308 -0.000000074640 -780.306885495379 -0.000000006071 -780.306885497691 -0.000000002311 -780.306885497692 -0.000000000002 -780.306885497692 0.000000000000 -780.306885498 14 7.690710660297e+02 -4.795267258324e+03 1.751290367254e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 189969 IEndB= 189969 NGot= 402653184 MDV= 402536262 LenX= 402536262 LenY= 402479652 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. 8.59535227e-01 1.20871755e-03 -2.74148286e-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 53 6 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 -0.012273847 -0.000018834 0.005414881 -0.000317042 -0.000005079 0.001990510 0.000042015 -0.000003434 -0.001197968 0.007750445 0.000016252 -0.007292160 0.007872858 0.000018844 0.007131232 -0.003335172 0.006466752 -0.006911339 -0.003324802 -0.006477103 -0.006922589 -0.004666240 0.006639172 0.005709330 -0.004656341 -0.006651325 0.005723145 -0.001043674 -0.000004085 0.008207011 -0.003634793 -0.000009147 -0.004807929 0.001715246 -0.004161449 0.005658590 0.001715682 0.004176728 0.005658564 0.003137221 -0.004303687 -0.004876328 0.003131633 0.004318985 -0.004874898 -0.007949436 -0.000008233 0.007816818 -0.005451068 -0.000006610 -0.016489841 0.002691122 -0.006632306 0.010245321 0.002667955 0.006632629 0.010253531 0.005008140 -0.006613357 -0.009264587 0.004987955 0.006622391 -0.009273787 0.000246192 -0.000003962 -0.002245804 -0.000336670 -0.000005713 0.002085628 -0.000119853 0.000001017 0.002530975 0.000652174 0.000002426 -0.004822383 -0.000994984 0.000536535 0.005676820 -0.000995541 -0.000538876 0.005676336 0.000360871 0.000557244 -0.005841663 0.000360638 -0.000557139 -0.005841822 -0.002249076 -0.000003064 -0.000173165 0.002033844 -0.003911949 0.002061447 0.002023275 0.003919004 0.002059806 0.002480957 -0.003963543 -0.001532631 0.002470317 0.003970915 -0.001531053 0.016489841 0.004899585 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -780.312523509736 -780.312551690968 -0.000028181232 -780.312527159226 0.000024531742 -780.312561599055 -0.000034439829 -780.312562636668 -0.000001037613 -780.312562715418 -0.000000078750 -780.312562728877 -0.000000013458 -780.312562730407 -0.000000001530 -780.312562730493 -0.000000000086 -780.312562730524 -0.000000000031 -780.312562731 10 7.682493362381e+02 -4.764862705770e+03 1.736582279916e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 189969 IEndB= 189969 NGot= 402653184 MDV= 402536262 LenX= 402536262 LenY= 402479652 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 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 -9.955881 -9.931636 -9.931288 -9.926457 -9.923940 -9.920315 -9.920115 -9.918917 -9.918895 -9.918637 -9.918633 -9.918181 -9.909482 -9.909478 -9.909405 -9.909401 -9.908629 -9.908626 -9.908311 -9.908310 -0.833688 -0.786827 -0.776642 -0.744290 -0.724174 -0.691467 -0.683739 -0.678588 -0.672322 -0.647291 -0.628896 -0.597614 -0.556431 -0.549326 -0.542727 -0.541430 -0.537821 -0.493689 -0.467818 -0.464639 -0.463743 -0.419800 -0.410127 -0.408966 -0.406034 -0.403666 -0.399812 -0.385602 -0.383063 -0.378064 -0.374316 -0.369678 -0.352563 -0.333825 -0.332479 -0.323620 -0.319246 -0.308210 -0.304590 -0.304159 -0.303425 -0.289238 -0.257646 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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 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.03591 0.95764 0.76352 1.05862 1.01055 0.38697 0.86015 0.75750 0.01488 0.03169 0.03545 1.17424 0.81384 0.71029 0.81342 0.86160 0.86670 0.92936 0.15508 0.15855 0.29993 1.17424 0.81385 0.70997 0.81125 0.86227 0.86566 0.92937 0.15623 0.15826 0.30115 1.17439 0.81380 0.75543 0.38466 0.90120 0.77212 0.91037 -0.10506 0.19289 -0.20865 1.17438 0.81383 0.75377 0.38277 0.89721 0.77453 0.91599 -0.11767 0.19140 -0.22141 1.17438 0.81383 0.75334 0.38513 0.80614 0.86730 0.91354 0.11243 -0.03480 -0.20337 1.17438 0.81383 0.75334 0.38513 0.80587 0.86756 0.91354 0.11313 -0.03550 -0.20337 1.17438 0.81383 0.75342 0.38486 0.81142 0.86719 0.90779 0.11048 -0.03397 -0.20298 1.17438 0.81383 0.75342 0.38486 0.81112 0.86749 0.90780 0.11119 -0.03468 -0.20299 1.17435 0.81398 0.75192 0.55459 0.90122 0.78057 0.94538 -0.00808 0.22861 0.22814 1.17437 0.81403 0.75183 0.55881 0.90849 0.76893 0.94150 0.07082 0.24992 0.21576 1.17437 0.81404 0.75072 0.56041 0.80606 0.87648 0.93731 0.20681 0.11698 0.21263 1.17437 0.81404 0.75072 0.56042 0.80572 0.87682 0.93731 0.20724 0.11656 0.21264 1.17437 0.81404 0.75064 0.56038 0.80625 0.87659 0.93704 0.20714 0.11682 0.21327 1.17437 0.81404 0.75063 0.56039 0.80591 0.87693 0.93704 0.20757 0.11639 0.21327 1.17455 0.81400 0.74635 0.68425 0.78975 0.81340 0.91284 0.08165 0.28469 0.06403 1.17440 0.81411 0.75542 0.52421 0.93411 0.77122 0.90550 0.07274 0.22573 -0.00786 1.17442 0.81416 0.75460 0.53222 0.80045 0.88559 0.91680 0.20152 0.14465 0.01238 1.17442 0.81416 0.75460 0.53221 0.80006 0.88599 0.91680 0.20188 0.14429 0.01238 1.17442 0.81416 0.75463 0.53198 0.80371 0.88549 0.91349 0.21934 0.14448 -0.00512 1.17442 0.81416 0.75463 0.53198 0.80330 0.88589 0.91349 0.21962 0.14420 -0.00511 0.51484 0.23619 0.51487 0.23679 0.51394 0.22686 0.51516 0.23887 0.51612 0.24311 0.51612 0.24311 0.51619 0.24364 0.51619 0.24364 0.51355 0.24009 0.51584 0.25814 0.51584 0.25814 0.51586 0.25836 0.51586 0.25836 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 I C 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 0.087142 -0.783000 -0.782237 0.408863 0.435199 0.412096 0.412103 0.413577 0.413590 -0.370675 -0.454434 -0.455822 -0.455831 -0.456532 -0.456540 -0.365510 -0.169559 -0.236788 -0.236788 -0.236577 -0.236579 0.248963 0.248341 0.259195 0.245965 0.240776 0.240778 0.240164 0.240165 0.246355 0.226022 0.226023 0.225778 0.225779 0.00000 8.73670750e-01 1.20323187e-03 -2.77317955e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.2206 0.0031 -0.7049 2.3298 -144.8525 -132.3214 -118.2021 -0.0168 1.3903 0.0018 -13.0605 -0.5294 13.5899 -0.0168 1.3903 0.0018 251.4543 0.5744 -49.8602 138.6652 -0.0375 -30.2907 82.8691 0.1154 -9.3424 -0.0273 -6634.3602 -2593.6508 -1096.0325 -3.0849 229.1966 -2.7421 0.4156 267.7389 0.4074 -1490.8409 -1226.0537 -610.0477 0.0645 89.8630 -0.8959 0 -780.3125627 8.989E-9 4.452E-4 -9.7101526,-0.3936135,10.1037661,-0.0124879,1.0336381,0.0013244 C01 [X(C20H13I1)] 0.8736708 0.0012032 -0.277318 @ -0.000145386 -0.000000742 0.000018196 0.000061289 0.000000572 0.000423059 0.000005799 0.000000110 -0.000251363 0.000268478 0.000000960 -0.001244761 0.000195010 0.000000443 0.000848237 -0.000046039 0.000274803 -0.001013290 -0.000045788 -0.000276458 -0.001013905 -0.000259143 0.000271825 0.000932974 -0.000259007 -0.000272998 0.000934513 -0.000899076 -0.000002230 0.000078337 -0.000837548 -0.000002086 0.000300962 0.000552472 -0.000912115 -0.000083315 0.000551502 0.000915416 -0.000083562 0.000509726 -0.000914630 0.000221662 0.000508484 0.000917777 0.000221769 0.000566502 0.000000974 0.000821915 0.000704565 0.000000331 -0.001009151 -0.000405083 0.000545231 0.000762247 -0.000404428 -0.000547459 0.000764317 -0.000222361 0.000551069 -0.000855067 -0.000221080 -0.000552423 -0.000857104 -0.000009751 0.000000017 -0.000087552 -0.000006474 0.000000004 0.000060422 0.000067245 0.000000873 -0.000130554 0.000082261 0.000000716 0.000044008 -0.000055600 0.000128575 -0.000093341 -0.000055695 -0.000128867 -0.000093298 -0.000093979 0.000123442 0.000062181 -0.000094090 -0.000123963 0.000062205 -0.000090842 0.000000416 0.000297230 0.000044087 -0.000032407 -0.000170465 0.000044105 0.000032660 -0.000170633 -0.000005065 -0.000028432 0.000151325 -0.000005092 0.000028598 0.000151799 367.1184699999997 AuxInfo=1/0/N:20,21,18,19,14,15,12,13,17,11,10,16,8,9,6,7,5,4,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(13,14)(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/rA:34ICCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s2;s3s4;s2;s2;s3s6;s3s7;s4;s5;s6;s7;s8;s9;s1s10;s11s16;s12;s13;s14s18;s15s19;s2;s3;s10;s11;s12;s13;s14;s15;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2071 CBGUSER 000275724 EM64L-G09RevD.01 20-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C20H13I)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 367.1184699999997 0 1 AuxInfo=1/0/N:20,21,18,19,14,15,12,13,17,11,10,16,8,9,6,7,5,4,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(13,14)(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/rA:34ICCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s2;s3s4;s2;s2;s3s6;s3s7;s4;s5;s6;s7;s8;s9;s1s10;s11s16;s12;s13;s14s18;s15s19;s2;s3;s10;s11;s12;s13;s14;s15;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29833.inp" -scrdir="/scratch/" chk=000275724-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 000275724 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 34 127 12 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 1 126.9004000 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 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 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.001142 0.000450 0.029461 0.006200 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -2.557646e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1479.7185258668 237 551 237 70 70 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 34 34 34 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 0 367.1184699999997 AuxInfo=1/0/N:20,21,18,19,14,15,12,13,17,11,10,16,8,9,6,7,5,4,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(13,14)(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/rA:34ICCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s2;s3s4;s2;s2;s3s6;s3s7;s4;s5;s6;s7;s8;s9;s1s10;s11s16;s12;s13;s14s18;s15s19;s2;s3;s10;s11;s12;s13;s14;s15;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.718753 0.000000 6.492958 2.625310 0.000000 4.419901 1.537368 2.468620 0.000000 4.965121 2.470836 1.537701 1.422898 0.000000 6.610807 1.538547 2.470752 2.450417 2.835124 0.000000 6.611016 1.538552 2.470755 2.450454 2.835134 2.455656 0.000000 6.988606 2.470624 1.539277 2.833830 2.452379 1.423090 2.838237 0.000000 6.988808 2.470625 1.539275 2.833863 2.452390 2.838228 1.423091 2.455708 0.000000 3.099799 2.622907 3.793641 1.404432 2.458412 3.617817 3.617903 4.143312 4.143390 0.000000 4.444740 3.790112 2.632503 2.449596 1.403828 4.143408 4.143414 3.625475 3.625483 2.846719 0.000000 7.378620 2.628978 3.793478 3.621929 4.145004 1.404425 3.626390 2.454455 4.147633 4.542526 5.365013 0.000000 7.378974 2.628995 3.793476 3.621982 4.145015 3.626401 1.404427 4.147644 2.454449 4.542663 5.365019 4.552075 0.000000 8.045734 3.792872 2.630987 4.144255 3.624734 2.453751 4.147507 1.404596 3.626846 5.366405 4.554596 2.845901 5.368919 0.000000 8.046046 3.792873 2.630970 4.144287 3.624732 4.147498 2.453755 3.626840 1.404591 5.366507 4.554588 5.368910 2.845900 4.553109 0.000000 2.157971 3.885966 4.336645 2.423753 2.807154 4.707285 4.707379 4.916940 4.917034 1.417437 2.441461 5.675483 5.675632 6.021367 6.021495 0.000000 3.106016 4.355055 3.908046 2.825062 2.444590 4.935798 4.935847 4.729581 4.729636 2.468273 1.421303 6.037370 6.037445 5.698647 5.698712 1.409421 0.000000 8.393129 3.900180 4.351193 4.721759 4.931801 2.436772 4.725395 2.819863 4.933907 5.685398 6.034158 1.420045 5.692246 2.457082 6.035665 6.660314 6.827059 0.000000 8.393582 3.900194 4.351183 4.721814 4.931808 4.725400 2.436776 4.933912 2.819853 5.685555 6.034158 5.692244 1.420046 6.035668 2.457078 6.660497 6.827150 6.675004 0.000000 8.692041 4.349721 3.901959 4.930271 4.723947 2.818934 4.933420 2.437222 4.725738 6.031171 5.693917 2.456745 6.035068 1.420176 5.692997 6.809364 6.680978 1.412456 6.822948 0.000000 8.692476 4.349732 3.901948 4.930322 4.723954 4.933419 2.818942 4.725739 2.437218 6.031316 5.693915 6.035064 2.456747 5.692999 1.420177 6.809541 6.681069 6.822948 1.412454 6.675290 0.000000 5.730129 1.102010 3.727320 2.214253 3.432280 2.215148 2.215155 3.432238 3.432241 2.798194 4.646436 2.807431 2.807460 4.650639 4.650647 4.200818 4.961716 4.214229 4.214257 4.957971 4.957993 0.000000 7.087957 3.727426 1.102117 3.430620 2.214316 3.432379 3.432386 2.215663 2.215668 4.653496 2.814001 4.651598 4.651599 2.809975 2.809963 4.946986 4.222878 4.960037 4.960030 4.216751 4.216742 4.829437 0.000000 3.163058 2.885794 4.645937 2.177655 3.453580 3.981134 3.981253 4.800203 4.800304 1.094129 3.940846 4.672715 4.672916 6.018768 6.018912 2.189966 3.458765 5.923479 5.923710 6.498436 6.498645 2.620415 5.591042 0.000000 5.283672 4.649836 2.903958 3.449102 2.179067 4.809112 4.809102 3.998157 3.998145 3.942482 1.095799 6.026782 6.026760 4.695386 4.695343 3.431683 2.178748 6.511475 6.511437 5.942535 5.942492 5.591093 2.646945 5.036601 0.000000 7.404864 2.892688 4.647893 3.986881 4.803935 2.177376 3.991086 3.451551 4.806373 4.672542 6.018573 1.096314 4.684116 3.942212 6.023681 5.916002 6.505980 2.187059 5.932474 3.449533 6.504736 2.630873 5.591630 4.542396 6.794441 0.000000 7.405232 2.892722 4.647903 3.986946 4.803959 3.991115 2.177383 4.806399 3.451551 4.672692 6.018591 4.684134 1.096314 6.023703 3.942211 5.916162 6.506064 5.932490 2.187053 6.504752 3.449529 2.630925 5.591641 4.542621 6.794433 4.555971 0.000000 8.547221 4.647897 2.895308 4.804175 3.990496 3.451045 4.806645 2.177473 3.991955 6.024111 4.689801 3.942224 6.024259 1.096326 4.685848 6.493556 5.940888 3.449745 6.506041 2.187092 5.934013 5.591227 2.634413 6.790891 4.571011 5.038533 6.793764 0.000000 8.547506 4.647893 2.895285 4.804196 3.990486 4.806630 3.451049 3.991942 2.177468 6.024194 4.689783 6.024248 3.942222 4.685844 1.096326 6.493666 5.940941 6.506037 3.449741 5.934010 2.187092 5.591230 2.634393 6.791012 4.570957 6.793742 5.038532 4.558472 0.000000 3.176228 5.448207 4.809065 3.918923 3.435043 5.980190 5.980248 5.676271 5.676335 3.459426 2.184589 7.055108 7.055197 6.534750 6.534833 2.181997 1.093864 7.766520 7.766632 7.537173 7.537287 6.044424 4.948336 4.362772 2.505480 7.539762 7.539859 6.658302 6.658373 0.000000 9.119413 4.802289 5.446207 5.669852 5.977936 3.429179 5.673350 3.915595 5.979958 6.521500 7.053195 2.181807 6.528954 3.449127 7.054928 7.517699 7.767270 1.095738 7.531761 2.177620 7.763452 4.939945 6.044670 6.640261 7.546559 2.514346 6.649915 4.353667 7.541523 8.691233 0.000000 9.119933 4.802303 5.446198 5.669908 5.977944 5.673355 3.429180 5.979963 3.915585 6.521670 7.053195 6.528952 2.181804 7.054930 3.449124 7.517901 7.767370 7.531761 1.095738 7.763452 2.177619 4.939975 6.044662 6.640518 7.546518 6.649899 2.514331 7.541525 4.353666 8.691359 8.318614 0.000000 9.603711 5.444791 4.804367 5.976714 5.672334 3.914700 5.979512 3.429617 5.673830 7.051434 6.532025 3.448744 7.054396 2.181968 6.529949 7.751247 7.538623 2.177438 7.763595 1.095773 7.532283 6.042532 4.942965 7.534697 6.661583 4.353420 7.540253 2.514377 6.651764 8.325320 2.506946 8.688546 0.000000 9.604201 5.444801 4.804350 5.976764 5.672336 5.979508 3.914708 5.673825 3.429610 7.051588 6.532018 7.054391 3.448748 6.529944 2.181967 7.751438 7.538719 7.763593 2.177440 7.532278 1.095772 6.042555 4.942949 7.534921 6.661529 7.540236 4.353418 6.651758 2.514374 8.325444 8.688545 2.506953 8.319419 0.000000 C20H13I 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 0 367.1184699999997 AuxInfo=1/0/N:20,21,18,19,14,15,12,13,17,11,10,16,8,9,6,7,5,4,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(13,14)(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/rA:34ICCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s2;s3s4;s2;s2;s3s6;s3s7;s4;s5;s6;s7;s8;s9;s1s10;s11s16;s12;s13;s14s18;s15s19;s2;s3;s10;s11;s12;s13;s14;s15;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3848674 0.1181755 0.1040671 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= 11476 NPrTT= 58776 LenC2= 10682 LenP2D= 35626. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 237 RedAO= T EigKep= 4.95D-04 NBF= 237 NBsUse= 237 1.00D-06 EigRej= -1.00D+00 NBFU= 237 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= 234 234 234 235 235 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -780.081149367278 -780.167736177958 -0.086586810681 -780.306159600338 -0.138423422380 -780.305204307812 0.000955292526 -780.310203328290 -0.004999020477 -780.312437299031 -0.002233970742 -780.312460411578 -0.000023112547 -780.312468602895 -0.000008191317 -780.312469161477 -0.000000558582 -780.312469234174 -0.000000072697 -780.312469238114 -0.000000003940 -780.312469240174 -0.000000002060 -780.312469240205 -0.000000000031 -780.312469240225 -0.000000000020 -780.312469240 14 7.682492248574e+02 -4.764862108213e+03 1.736581888248e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 190357 IEndB= 190357 NGot= 402653184 MDV= 402535874 LenX= 402535874 LenY= 402479264 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. Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 402652603 using IRadAn= 2. Defaulting to unpruned grid for atomic number 53. 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= 860000000 NMat= 105 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= 105 NMatS0= 105 NMatT0= 0 NMatD0= 105 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. 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 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.17D-14 1.00D-09 XBig12= 4.69D+02 1.03D+01. AX will form 105 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.17D-14 1.00D-09 XBig12= 1.03D+02 1.48D+00. 102 vectors produced by pass 2 Test12= 1.17D-14 1.00D-09 XBig12= 6.83D-01 1.54D-01. 102 vectors produced by pass 3 Test12= 1.17D-14 1.00D-09 XBig12= 2.70D-04 2.41D-03. 84 vectors produced by pass 4 Test12= 1.17D-14 1.00D-09 XBig12= 9.75D-08 5.02D-05. 15 vectors produced by pass 5 Test12= 1.17D-14 1.00D-09 XBig12= 1.90D-11 3.79D-07. 3 vectors produced by pass 6 Test12= 1.17D-14 1.00D-09 XBig12= 3.78D-15 7.04D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 513 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 230.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 280.934 0.000 205.452 12.858 0.005 204.177 450.363 -0.013 348.127 52.397 -0.006 474.298 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5200.900S 2018-03-20T03:57:46.000+01:00 -9.95589 -9.93163 -9.93129 -9.92646 -9.92394 -9.92032 -9.92012 -9.91892 -9.91890 -9.91864 -9.91863 -9.91819 -9.90949 -9.90948 -9.90941 -9.90940 -9.90863 -9.90863 -9.90831 -9.90831 -0.83369 -0.78683 -0.77665 -0.74429 -0.72418 -0.69147 -0.68374 -0.67859 -0.67233 -0.64730 -0.62890 -0.59762 -0.55643 -0.54933 -0.54273 -0.54143 -0.53782 -0.49369 -0.46782 -0.46465 -0.46374 -0.41980 -0.41013 -0.40897 -0.40604 -0.40367 -0.39982 -0.38560 -0.38307 -0.37807 -0.37432 -0.36968 -0.35257 -0.33384 -0.33248 -0.32362 -0.31925 -0.30821 -0.30459 -0.30416 -0.30343 -0.28924 -0.25765 -0.23510 -0.23486 -0.22855 -0.22787 -0.22582 -0.21645 -0.19961 -0.06685 -0.05347 -0.05218 -0.04715 -0.04564 -0.02067 -0.02006 0.03938 0.04803 0.05123 0.08305 0.08599 0.08661 0.08987 0.09730 0.10157 0.11423 0.12137 0.12222 0.12236 0.12799 0.13109 0.13239 0.13817 0.14905 0.15549 0.16605 0.17776 0.18075 0.18743 0.18798 0.18948 0.21189 0.21703 0.22004 0.22362 0.24216 0.24280 0.24854 0.25909 0.26334 0.27131 0.27797 0.27967 0.29734 0.30694 0.31016 0.31159 0.31760 0.31840 0.32228 0.32709 0.34152 0.34187 0.35079 0.35387 0.35704 0.36108 0.36372 0.36373 0.36941 0.37225 0.37699 0.37929 0.38400 0.39068 0.39167 0.40449 0.40604 0.42451 0.43010 0.43107 0.43291 0.43604 0.43987 0.45729 0.46680 0.46933 0.47941 0.48021 0.49173 0.49236 0.51041 0.51349 0.53180 0.53808 0.54452 0.54840 0.57317 0.57586 0.60354 0.61013 0.61980 0.62112 0.62638 0.63385 0.65400 0.65418 0.67282 0.68086 0.69281 0.69441 0.70475 0.70937 0.71026 0.72269 0.73829 0.76879 0.76978 0.82008 0.84565 0.85936 0.88006 0.88739 0.90381 0.91101 0.92402 0.92445 0.92935 0.95185 0.97734 1.00969 1.02604 1.02647 1.04893 1.05127 1.08383 1.09380 1.10961 1.12273 1.12756 1.13284 1.18632 1.19309 1.20069 1.20858 1.21576 1.25195 1.26597 1.32202 1.32817 1.37985 1.43935 1.47614 1.48510 1.64088 12.97609 22.24643 22.37125 22.38333 22.50780 22.54604 22.55440 22.57153 22.58831 22.59019 22.67193 22.67693 22.68173 22.69050 22.69174 22.70389 22.70850 22.74762 22.79643 22.79950 22.79972 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 I C 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 0.087130 -0.782740 -0.782500 0.408727 0.435124 0.412090 0.412096 0.413581 0.413582 -0.370510 -0.454466 -0.455870 -0.455874 -0.456512 -0.456513 -0.365440 -0.169597 -0.236738 -0.236735 -0.236611 -0.236614 0.248914 0.248378 0.259198 0.246007 0.240768 0.240769 0.240184 0.240184 0.246373 0.226005 0.226004 0.225804 0.225804 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 I C C C C C C C C C C C C C C C C C C C C 0.087130 -0.533826 -0.534122 0.408727 0.435124 0.412090 0.412096 0.413581 0.413582 -0.111312 -0.208459 -0.215103 -0.215105 -0.216328 -0.216329 -0.365440 0.076776 -0.010733 -0.010731 -0.010808 -0.010810 0.00000 9.02291897e-01 5.61613006e-05 1.64620124e-01 2.80933664e+02 3.19716853e-04 2.05451503e+02 1.28576164e+01 5.04406179e-03 2.04177404e+02 -6.0160 -3.5810 -0.0003 -0.0002 0.0006 9.6349 32.0368 59.5934 98.1848 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.9926 59.5930 98.1836 107.6239 137.2130 149.7579 177.0674 194.4247 235.7553 249.0945 347.0126 365.1442 368.5928 381.8923 395.6805 419.6799 477.9337 483.4383 498.2926 504.8071 533.7486 602.5978 607.0687 625.8621 629.6181 649.7377 692.2546 730.2162 749.6288 750.4709 770.8678 777.7964 779.1702 796.7612 801.7599 825.8145 855.2095 861.3367 878.4501 898.8103 900.1177 905.5699 939.5001 943.4564 949.9484 982.9643 983.3332 1023.1350 1023.2003 1054.3739 1079.9578 1087.4626 1120.7616 1150.9591 1153.5482 1158.9052 1169.7660 1171.4387 1183.7674 1185.0076 1195.2834 1196.0410 1213.2231 1213.4892 1215.3669 1275.9845 1300.5418 1312.3138 1374.3868 1391.9405 1392.2991 1398.0235 1443.3886 1444.9534 1448.1664 1455.9865 1479.6607 1577.6564 1594.9532 1596.5445 1600.9200 1608.6914 1621.3354 3066.7279 3071.4319 3120.8592 3121.1121 3127.0156 3127.3219 3133.6889 3140.8417 3141.1535 3151.9094 3160.9181 3161.2733 3165.0164 7.6135 5.5574 5.2573 6.5845 3.8650 4.4660 4.7614 8.7819 6.1027 5.1581 4.0174 4.1114 4.3411 5.5888 4.6306 2.9699 4.0732 4.3373 5.6223 4.9782 4.5075 4.2025 4.3009 5.5634 5.1307 6.7161 6.7579 4.7973 1.7435 1.4843 4.2873 2.2342 4.1371 3.1669 3.3657 1.5219 2.1071 1.8118 1.5017 2.5129 2.2556 5.1627 1.4029 1.4212 1.3734 1.3190 1.3185 2.3814 2.2697 2.3912 2.6566 2.8897 2.0391 2.1442 2.0489 2.4531 1.1363 1.0924 1.8429 1.6377 1.2664 1.2441 2.0115 1.9883 2.3836 1.3246 1.3637 1.3586 5.7740 6.9648 4.6769 5.1983 2.3730 2.3730 2.3143 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