Gaussian 09 GINC-KIMIK2073 CBGUSER 000176773 EM64L-G09RevD.01 15-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 272.21279999999985 0 1 AuxInfo=1/0/N:22,21,20,19,17,18,15,16,14,13,12,11,9,8,7,10,6,4,5,3,2,1/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:36OOCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s3;s2s3;s3;s4;s4;s6s7;s5;s8s10;s6;s7;s8;s9;s10;s13s14;s11;s12;s15s19;s16;s18s21;s5;s12;s13;s1;s14;s15;s16;s17;s18;s2;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30338.inp" -scrdir="/scratch/" chk=000176773.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000176773 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 16 16 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 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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 R39 R40 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 10 10 11 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 21 21 22 3 26 5 32 4 5 6 7 8 10 23 9 12 9 13 11 14 15 11 16 18 19 24 17 25 17 27 20 28 21 29 30 22 31 20 33 34 22 35 36 1.4289 0.9724 1.4268 0.9724 1.5153 1.5381 1.5186 1.4045 1.3875 1.5415 1.0977 1.4218 1.3845 1.4482 1.3794 1.4749 1.3994 1.3845 1.43 1.4044 1.4043 1.3965 1.0841 1.4012 1.0845 1.413 1.087 1.3978 1.0849 1.3934 1.0868 1.0876 1.3962 1.0871 1.4057 1.0869 1.087 1.3911 1.0861 1.0864 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 3 5 1 1 1 4 4 5 3 3 7 2 2 2 3 3 10 3 3 9 4 4 9 4 4 11 6 6 7 5 5 11 8 8 10 6 6 19 7 7 17 8 8 17 9 9 20 10 10 21 13 13 14 11 11 22 12 12 20 15 15 19 16 16 22 18 18 21 1 2 3 3 3 3 3 3 4 4 4 5 5 5 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 26 32 4 5 6 5 6 6 7 8 8 3 10 23 10 23 23 9 12 12 9 13 13 11 14 14 7 15 15 11 16 16 10 18 18 19 24 24 17 25 25 17 27 27 20 28 28 21 29 29 14 30 30 22 31 31 20 33 33 19 34 34 22 35 35 21 36 36 107.8253 108.2218 107.6968 110.5935 108.292 108.1772 100.8619 120.2397 111.5714 124.0498 124.18 108.6945 112.0616 107.26 110.8488 110.5942 107.3242 110.0888 128.7549 121.0893 107.8642 119.469 132.4763 117.3538 115.5705 126.8747 108.86 120.6911 130.3877 120.2221 120.1771 119.5386 119.0888 122.3971 118.4997 118.0824 121.4879 120.4251 117.916 121.8173 120.2444 120.9905 121.1258 117.839 118.207 121.6394 120.1512 120.6147 120.8126 118.5726 121.5173 119.3344 119.0929 120.9636 121.1105 117.9259 120.9363 119.6286 119.4344 120.9932 119.5985 119.408 120.0711 119.9542 119.9746 120.2663 119.8264 119.9049 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 26 26 26 32 32 32 1 1 5 5 6 6 1 1 1 4 4 4 6 6 6 1 1 4 4 5 5 3 3 8 8 3 3 7 7 2 2 3 3 23 23 3 3 12 12 3 3 9 9 4 4 13 13 4 4 9 9 4 4 14 14 4 4 11 11 6 6 7 7 5 5 16 16 5 5 11 11 8 8 10 10 6 6 24 24 7 7 25 25 8 8 27 27 9 9 28 28 10 10 29 29 11 11 31 31 12 12 33 33 16 16 35 35 1 1 1 2 2 2 3 3 3 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 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 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 21 21 21 21 3 3 3 5 5 5 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 10 10 9 9 9 9 12 12 12 12 9 9 9 9 13 13 13 13 11 11 11 11 14 14 14 14 15 15 15 15 11 11 11 11 16 16 16 16 18 18 18 18 19 19 19 19 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 20 20 20 20 22 22 22 22 4 5 6 3 10 23 7 8 7 8 7 8 2 10 23 2 10 23 2 10 23 9 12 9 12 9 12 9 13 9 13 11 14 11 14 11 16 11 16 11 16 7 15 7 15 19 24 19 24 6 15 6 15 17 25 17 25 10 18 10 18 17 27 17 27 20 28 20 28 8 18 8 18 21 29 21 29 22 31 22 31 20 33 20 33 14 30 14 30 13 30 13 30 19 34 19 34 22 35 22 35 21 36 21 36 15 34 15 34 18 36 18 36 175.936 -66.0492 67.6473 -74.6596 48.1974 165.7378 -104.8226 80.1218 135.6152 -39.4404 8.5485 -166.5071 55.2951 -68.2897 172.7961 173.0158 49.431 -69.4832 -72.0874 164.3278 45.4136 104.9044 -72.0972 -8.0145 174.9839 -126.6695 56.3289 -6.0768 178.3289 168.9712 -6.6231 6.0162 -178.777 -168.4239 6.7829 -154.8529 28.0271 -33.2237 149.6563 87.645 -89.475 5.0179 -177.5442 -177.7123 -0.2744 176.9835 -2.2386 0.2721 -178.95 0.6093 -176.4979 175.4066 -1.7006 1.8098 -179.9052 -172.501 5.784 15.8861 -165.518 -158.7072 19.8887 -2.5032 179.9791 172.1735 -5.3442 0.2166 -179.2217 177.0329 -2.4054 -0.9443 -179.5953 176.194 -2.4569 179.4091 -0.6925 2.2695 -177.8321 -177.4964 2.5061 1.1074 -178.8901 -0.228 -179.922 179.0027 -0.6912 2.1723 179.4405 -176.1408 1.1273 -1.8232 -179.0978 175.7738 -1.5007 -0.1736 -179.952 179.2734 -0.505 -0.6755 179.4219 179.4238 -0.4788 0.4781 179.9103 -179.5243 -0.0921 0.1832 179.962 179.8777 -0.3435 -0.7159 179.8524 179.1868 -0.245 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 216 216 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= 12880 NPrTT= 66934 LenC2= 11631 LenP2D= 38275. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 1.63D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00262 0.00676 0.00930 0.01067 0.01283 0.01428 0.01572 0.01674 0.01718 0.01838 0.01910 0.01949 0.01987 0.02005 0.02033 0.02058 0.02080 0.02086 0.02091 0.02106 0.02115 0.02134 0.02170 0.02182 0.02195 0.02218 0.02222 0.02231 0.02285 0.03409 0.04429 0.06200 0.07002 0.07666 0.10652 0.11842 0.14752 0.15605 0.15894 0.15980 0.15991 0.15999 0.16000 0.16000 0.16006 0.16014 0.16028 0.16067 0.16776 0.17594 0.19952 0.21974 0.22002 0.22083 0.22500 0.22643 0.22775 0.23486 0.24273 0.24493 0.24702 0.24909 0.25547 0.27807 0.28767 0.30895 0.31764 0.34110 0.34392 0.35091 0.35150 0.35164 0.35173 0.35192 0.35217 0.35248 0.35317 0.35433 0.35515 0.35709 0.36724 0.36741 0.37841 0.39636 0.40534 0.41626 0.42073 0.42790 0.43328 0.43886 0.44154 0.45321 0.45817 0.45843 0.45963 0.46581 0.46815 0.47436 0.48230 0.50112 0.52855 0.55188 RFO step: Lambda=-3.23508181D-07. 1 2 0.00071327 0.00000044 0.00000161 0.00000156 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 2.83610 1.87066 2.76601 1.88267 2.86598 2.91947 2.89154 2.67412 2.65212 2.92589 2.08882 2.70699 2.65267 2.80886 2.66660 2.80863 2.69233 2.66220 2.70861 2.66604 2.67887 2.68284 2.06755 2.68450 2.06936 2.67558 2.06973 2.67863 2.07030 2.67228 2.06864 2.07109 2.66550 2.07087 2.67596 2.07028 2.07082 2.67043 2.07051 2.07034 1.89531 1.83405 1.96773 1.77424 1.92296 1.91266 1.77846 2.11434 1.94976 2.16792 2.16130 1.92406 1.95645 1.83618 1.91528 1.91190 1.91837 1.91569 2.25463 2.11083 1.87481 2.07933 2.32676 2.04344 2.03234 2.20513 1.89479 2.09927 2.28851 2.12481 2.07310 2.08473 2.06965 2.13501 2.07835 2.07035 2.09968 2.11304 2.05868 2.12530 2.09878 2.10104 2.10250 2.07883 2.07264 2.11227 2.09825 2.11012 2.06439 2.10865 2.12749 2.07947 2.07536 2.11212 2.08721 2.08373 2.10480 2.09022 2.08816 2.10844 2.08802 2.08671 2.09126 2.09353 2.09839 2.08977 2.09418 2.09923 1.15869 -3.07836 -0.81515 -0.83131 1.30775 -2.89106 -1.92775 1.30912 2.39301 -0.65331 0.13295 -2.91336 0.91520 -1.24786 2.92775 3.00083 0.83776 -1.26981 -1.22146 2.89865 0.79108 1.95635 -1.11613 -0.13613 3.07457 -2.26272 0.94798 -0.08222 3.12245 2.96452 -0.11399 0.07535 -3.13413 -2.95964 0.11407 -2.72643 0.45109 -0.58240 2.59512 1.52126 -1.58441 0.09575 -3.07927 -3.10829 -0.00012 3.07201 -0.08586 0.00626 3.13157 -0.00952 -3.11279 3.05633 -0.04694 0.03050 3.14072 -3.02834 0.08188 0.27073 -2.89140 -2.79538 0.32567 -0.03481 -3.13265 3.03173 -0.06611 -0.00253 -3.13647 3.09700 -0.03695 0.00806 -3.11368 3.11349 -0.00825 3.11153 -0.03722 0.00503 3.13946 -3.11464 0.04348 0.00632 -3.11875 -0.00982 3.12842 -3.13501 0.00324 0.04411 3.14054 -3.06660 0.02982 -0.04216 -3.13869 3.05627 -0.04026 -0.00105 -3.13845 3.13296 -0.00444 0.00030 3.13742 -3.13395 0.00317 -0.00102 -3.13639 3.12407 -0.01130 0.00734 -3.13844 -3.13091 0.00649 -0.00234 3.13301 -3.13945 -0.00410 -0.00007 0.00007 0.00006 0.00022 -0.00002 -0.00010 0.00009 0.00000 -0.00001 0.00000 0.00007 0.00002 -0.00003 -0.00001 0.00003 -0.00001 0.00001 0.00003 -0.00003 0.00000 0.00000 -0.00001 0.00002 0.00002 0.00002 0.00002 0.00001 -0.00001 0.00002 0.00003 0.00001 0.00000 0.00003 0.00001 0.00005 0.00001 0.00001 0.00003 0.00002 0.00001 -0.00004 0.00010 0.00001 0.00000 -0.00003 -0.00003 0.00004 0.00000 -0.00002 0.00001 0.00001 -0.00003 -0.00004 0.00007 0.00005 -0.00007 0.00001 -0.00007 0.00008 -0.00001 0.00002 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00003 0.00001 -0.00004 -0.00002 -0.00002 0.00004 -0.00001 0.00002 -0.00001 0.00001 0.00002 -0.00004 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00000 -0.00003 0.00001 0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00003 0.00000 -0.00001 -0.00002 0.00000 0.00004 0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 -0.00004 -0.00001 -0.00001 -0.00004 -0.00001 -0.00001 0.00000 0.00003 0.00002 0.00001 0.00001 -0.00001 -0.00001 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0.00009 -0.00003 -0.00006 0.00013 0.00003 -0.00018 -0.00005 -0.00010 0.00015 -0.00003 0.00007 -0.00003 0.00004 0.00020 -0.00024 -0.00008 0.00003 0.00005 0.00006 0.00002 -0.00009 -0.00003 0.00007 -0.00004 -0.00013 0.00004 0.00010 -0.00002 0.00013 -0.00011 -0.00005 0.00011 -0.00006 0.00000 0.00011 -0.00011 -0.00002 0.00004 -0.00002 0.00002 0.00007 -0.00009 0.00004 0.00002 -0.00006 0.00231 0.00240 0.00229 0.00118 0.00123 0.00187 0.00068 0.00065 0.00043 0.00040 0.00038 0.00035 -0.00077 -0.00057 -0.00056 -0.00058 -0.00037 -0.00036 -0.00042 -0.00022 -0.00021 -0.00042 -0.00061 -0.00046 -0.00064 -0.00051 -0.00070 -0.00015 0.00004 -0.00012 0.00008 0.00003 0.00003 0.00000 0.00000 0.00030 0.00050 0.00004 0.00024 -0.00061 -0.00041 0.00039 0.00011 0.00057 0.00030 -0.00005 -0.00001 -0.00025 -0.00021 -0.00016 0.00015 -0.00038 -0.00007 -0.00006 -0.00003 0.00019 0.00022 -0.00035 -0.00025 -0.00035 -0.00024 -0.00011 -0.00001 -0.00011 0.00000 -0.00020 -0.00030 -0.00054 -0.00064 0.00028 0.00017 0.00007 -0.00003 -0.00029 -0.00023 -0.00009 -0.00003 0.00001 0.00010 0.00012 0.00021 0.00010 -0.00018 0.00006 -0.00022 -0.00005 0.00001 -0.00008 -0.00002 0.00013 0.00007 0.00004 -0.00002 0.00006 -0.00009 0.00016 0.00001 0.00012 0.00021 0.00006 0.00015 -0.00009 -0.00008 -0.00018 -0.00017 -0.00001 0.00014 0.00027 0.00042 -0.00003 -0.00004 -0.00012 -0.00014 2.83576 1.87077 2.76629 1.88309 2.86589 2.91933 2.89182 2.67412 2.65206 2.92583 2.08904 2.70703 2.65260 2.80880 2.66663 2.80861 2.69232 2.66226 2.70854 2.66606 2.67888 2.68280 2.06760 2.68454 2.06940 2.67563 2.06976 2.67860 2.07034 2.67232 2.06863 2.07108 2.66553 2.07089 2.67607 2.07030 2.07084 2.67049 2.07055 2.07035 1.89520 1.83436 1.96784 1.77442 1.92259 1.91261 1.77862 2.11432 1.94965 2.16804 2.16130 1.92379 1.95628 1.83686 1.91556 1.91111 1.91863 1.91540 2.25496 2.11080 1.87487 2.07940 2.32662 2.04353 2.03230 2.20507 1.89492 2.09931 2.28834 2.12475 2.07299 2.08488 2.06962 2.13508 2.07832 2.07039 2.09988 2.11280 2.05860 2.12533 2.09883 2.10109 2.10253 2.07875 2.07262 2.11233 2.09821 2.10999 2.06443 2.10875 2.12748 2.07959 2.07525 2.11208 2.08732 2.08367 2.10480 2.09033 2.08804 2.10842 2.08806 2.08669 2.09127 2.09360 2.09831 2.08981 2.09420 2.09916 1.16101 -3.07595 -0.81285 -0.83013 1.30898 -2.88919 -1.92707 1.30977 2.39344 -0.65291 0.13333 -2.91301 0.91443 -1.24843 2.92719 3.00026 0.83739 -1.27017 -1.22189 2.89844 0.79087 1.95594 -1.11674 -0.13659 3.07393 -2.26322 0.94729 -0.08237 3.12249 2.96441 -0.11392 0.07538 -3.13410 -2.95964 0.11407 -2.72614 0.45158 -0.58236 2.59536 1.52065 -1.58481 0.09614 -3.07916 -3.10772 0.00018 3.07196 -0.08587 0.00601 3.13137 -0.00968 -3.11265 3.05595 -0.04702 0.03044 3.14069 -3.02816 0.08209 0.27038 -2.89165 -2.79574 0.32542 -0.03492 -3.13266 3.03162 -0.06612 -0.00273 -3.13677 3.09646 -0.03758 0.00834 -3.11350 3.11356 -0.00828 3.11125 -0.03745 0.00494 3.13943 -3.11463 0.04359 0.00644 -3.11853 -0.00972 3.12824 -3.13495 0.00302 0.04406 3.14055 -3.06668 0.02980 -0.04203 -3.13862 3.05630 -0.04029 -0.00099 -3.13854 3.13312 -0.00444 0.00042 3.13763 -3.13389 0.00332 -0.00112 -3.13647 3.12389 -0.01146 0.00733 -3.13830 -3.13064 0.00691 -0.00237 3.13296 -3.13957 -0.00424 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000216 0.000028 0.004532 0.000713 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.049532e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 10 10 11 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 21 21 22 3 26 5 32 4 5 6 7 8 10 23 9 12 9 13 11 14 15 11 16 18 19 24 17 25 17 27 20 28 21 29 30 22 31 20 33 34 22 35 36 1.5008 0.9899 1.4637 0.9963 1.5166 1.5449 1.5301 1.4151 1.4034 1.5483 1.1054 1.4325 1.4037 1.4864 1.4111 1.4863 1.4247 1.4088 1.4333 1.4108 1.4176 1.4197 1.0941 1.4206 1.0951 1.4159 1.0953 1.4175 1.0956 1.4141 1.0947 1.096 1.4105 1.0959 1.4161 1.0955 1.0958 1.4131 1.0957 1.0956 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 3 5 1 1 1 4 4 5 3 3 7 2 2 2 3 3 10 3 3 9 4 4 9 4 4 11 6 6 7 5 5 11 8 8 10 6 6 19 7 7 17 8 8 17 9 9 20 10 10 21 13 13 14 11 11 22 12 12 20 15 15 19 16 16 22 18 18 21 1 2 3 3 3 3 3 3 4 4 4 5 5 5 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 26 32 4 5 6 5 6 6 7 8 8 3 10 23 10 23 23 9 12 12 9 13 13 11 14 14 7 15 15 11 16 16 10 18 18 19 24 24 17 25 25 17 27 27 20 28 28 21 29 29 14 30 30 22 31 31 20 33 33 19 34 34 22 35 35 21 36 36 108.5934 105.0833 112.7427 101.6565 110.1774 109.5875 101.8985 121.1426 111.7133 124.2129 123.8331 110.2405 112.0965 105.2052 109.7375 109.5438 109.9147 109.7612 129.1808 120.9415 107.4189 119.1368 133.3137 117.0803 116.4444 126.3446 108.5634 120.2796 131.1222 121.7425 118.7797 119.4462 118.582 122.3271 119.0806 118.6221 120.3029 121.0683 117.9534 121.771 120.2511 120.3805 120.4645 119.1083 118.7538 121.0239 120.2209 120.901 118.2809 120.8168 121.8964 119.1447 118.9094 121.0157 119.5885 119.3891 120.5962 119.7609 119.6426 120.8047 119.635 119.56 119.8201 119.9505 120.2289 119.7349 119.9874 120.2768 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 26 26 26 32 32 32 1 1 5 5 6 6 1 1 1 4 4 4 6 6 6 1 1 4 4 5 5 3 3 8 8 3 3 7 7 2 2 3 3 23 23 3 3 12 12 3 3 9 9 4 4 13 13 4 4 9 9 4 4 14 14 4 4 11 11 6 6 7 7 5 5 16 16 5 5 11 11 8 8 10 10 6 6 24 24 7 7 25 25 8 8 27 27 9 9 28 28 10 10 29 29 11 11 31 31 12 12 33 33 16 16 35 1 1 1 2 2 2 3 3 3 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 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 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 21 21 21 3 3 3 5 5 5 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 10 10 9 9 9 9 12 12 12 12 9 9 9 9 13 13 13 13 11 11 11 11 14 14 14 14 15 15 15 15 11 11 11 11 16 16 16 16 18 18 18 18 19 19 19 19 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 20 20 20 20 22 22 22 4 5 6 3 10 23 7 8 7 8 7 8 2 10 23 2 10 23 2 10 23 9 12 9 12 9 12 9 13 9 13 11 14 11 14 11 16 11 16 11 16 7 15 7 15 19 24 19 24 6 15 6 15 17 25 17 25 10 18 10 18 17 27 17 27 20 28 20 28 8 18 8 18 21 29 21 29 22 31 22 31 20 33 20 33 14 30 14 30 13 30 13 30 19 34 19 34 22 35 22 35 21 36 21 36 15 34 15 34 18 36 18 66.3883 -176.3768 -46.7044 -47.6308 74.9284 -165.6454 -110.4518 75.0071 137.1094 -37.4317 7.6178 -166.9233 52.4372 -71.4974 167.7475 171.935 48.0004 -72.7547 -69.9848 166.0806 45.3255 112.0909 -63.9496 -7.7996 176.1599 -129.6441 54.3155 -4.7108 178.9031 169.8547 -6.5313 4.3173 -179.5723 -169.5749 6.5355 -156.2131 25.8454 -33.369 148.6895 87.1616 -90.7799 5.4861 -176.4291 -178.0919 -0.0071 176.0132 -4.9196 0.3586 179.4258 -0.5457 -178.35 175.1146 -2.6897 1.7474 179.9498 -173.5112 4.6912 15.5118 -165.6651 -160.1637 18.6594 -1.9946 -179.4876 173.7051 -3.7879 -0.1447 -179.7065 177.4449 -2.1169 0.4616 -178.4005 178.3897 -0.4725 178.2778 -2.1326 0.2881 179.8777 -178.4557 2.4915 0.3618 -178.691 -0.5628 179.2453 -179.6226 0.1856 2.5274 179.9397 -175.7034 1.7088 -2.4157 -179.8338 175.1111 -2.307 -0.06 -179.82 179.5054 -0.2546 0.017 179.7607 -179.5621 0.1815 -0.0587 -179.7019 178.996 -0.6472 0.4203 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 272.21279999999985 AuxInfo=1/0/N:22,21,20,19,17,18,15,16,14,13,12,11,9,8,7,10,6,4,5,3,2,1/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:36OOCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s3;s2s3;s3;s4;s4;s6s7;s5;s8s10;s6;s7;s8;s9;s10;s13s14;s11;s12;s15s19;s16;s18s21;s5;s12;s13;s1;s14;s15;s16;s17;s18;s2;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 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0.000000 3.340229 2.052547 2.179706 2.848809 1.105358 2.864351 3.737348 3.304637 3.744776 2.187466 3.101118 3.504526 4.846401 4.515689 4.894588 3.070040 5.152144 4.357341 4.705213 5.283001 4.340270 4.861932 0.000000 3.249861 2.810032 2.933843 4.291293 3.289094 2.171952 4.539895 5.485783 3.459965 4.771628 5.677754 1.094100 5.931514 6.679774 3.958634 5.542641 6.853061 7.028154 2.194487 3.459183 6.923058 7.569118 3.474896 0.000000 5.520892 6.990610 4.621864 3.443905 5.757285 4.331580 2.194900 3.981586 3.012214 6.167407 5.455604 5.477894 1.095059 3.465254 3.265681 7.567391 2.187372 6.413816 5.608009 4.676865 8.277894 7.773243 5.703874 6.456336 0.000000 0.989911 3.570780 2.044436 2.749281 3.245613 2.567146 3.328058 3.649304 3.223987 3.818785 4.011779 3.287602 4.482636 4.715691 4.294911 4.835883 5.034258 5.134836 4.339164 4.750716 5.804094 5.930639 4.130179 3.496564 5.231467 0.000000 5.357161 6.430134 4.760286 3.410109 5.037518 5.754024 3.924674 2.193561 5.371429 4.250490 2.872874 7.139527 3.457778 1.095257 6.526240 5.239130 2.170939 2.865327 8.040394 7.776679 5.230918 4.208465 5.213016 7.641824 4.348700 5.592326 0.000000 5.477281 6.659816 4.607816 4.264485 5.852234 3.464285 2.956746 5.437763 2.185361 6.862104 6.701577 3.960100 3.231718 5.574007 1.095555 8.221425 4.647956 7.966575 3.454891 2.184657 9.276102 9.163213 5.726779 5.054150 2.766545 5.076713 6.621294 0.000000 4.147198 2.439081 4.086832 4.853828 2.703946 5.305085 6.171751 4.665830 6.402108 2.156882 3.439800 5.757442 7.199731 5.961310 7.675735 1.094678 7.087174 3.910498 7.147235 7.987911 2.187257 3.444096 3.146149 5.248276 8.221515 5.131509 6.256598 8.554926 0.000000 6.139117 7.560962 5.371050 3.862162 6.148584 5.763313 3.420319 3.449371 4.808705 5.922446 4.758952 7.117510 2.176160 2.169356 5.529303 7.167373 1.095972 5.200688 7.615151 6.930915 7.460679 6.591957 6.173893 7.910647 2.506199 6.048032 2.478780 5.227104 8.059928 0.000000 5.164255 5.907672 4.968962 4.131543 4.779485 6.344733 5.201932 2.770506 6.449505 3.451802 2.178214 7.605154 5.238529 2.819561 7.789514 3.911686 4.197868 1.095860 8.769838 8.847428 3.431989 2.169695 5.202359 7.808308 6.263877 5.635544 2.248928 8.138790 5.006221 4.684857 0.000000 2.114232 0.996265 2.498630 3.876269 1.973304 3.333035 4.923833 4.450535 4.664935 2.753277 3.931393 3.482652 6.234446 5.866753 5.784834 3.078747 6.604004 4.995538 4.880169 5.860325 4.367565 5.180566 2.846545 2.877495 7.117766 2.979610 6.560080 6.783384 2.764108 7.690261 5.936046 0.000000 5.280698 5.292729 4.817152 5.768544 5.514430 3.422644 5.378714 7.133496 3.915841 7.021830 7.702431 2.181708 6.544668 8.043841 3.451100 7.947715 7.784186 9.109455 1.095547 2.177155 9.317900 9.836384 5.444210 2.528167 6.661819 5.148494 9.104311 4.352224 7.710801 8.706378 9.748672 5.389405 0.000000 6.114588 6.781091 5.419816 5.751244 6.475458 3.908694 4.795383 7.107499 3.426256 7.825083 8.091467 3.451108 5.524904 7.608111 2.178577 9.015992 6.924603 9.475491 2.176497 1.095832 10.272736 10.477526 6.312951 4.359930 5.243245 5.752227 8.692057 2.510767 9.051709 7.632654 9.872654 6.900936 2.498520 0.000000 5.799811 4.855657 5.891966 6.171918 4.726231 7.321619 7.568212 5.423116 8.188269 3.446434 3.937551 8.022395 8.283224 6.385286 9.559708 2.178825 7.743842 3.437163 9.420512 10.103521 1.095668 2.180931 5.165552 7.631376 9.368919 6.689782 6.250219 10.304744 2.521942 8.527740 4.338808 4.974630 10.083167 11.190647 0.000000 6.189514 6.170147 6.215380 5.893051 5.484424 7.717037 7.182777 4.717582 8.196836 3.936956 3.451151 8.752852 7.496754 5.179476 9.595126 3.441492 6.592481 2.175913 10.076237 10.446670 2.181366 1.095575 5.936184 8.654543 8.564142 6.882741 4.677261 10.122791 4.355067 7.139945 2.495910 6.209603 10.924490 11.523312 2.517121 0.000000 0.5378038 0.2441942 0.1759008 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 242 242 242 242 242 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 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= 12880 NPrTT= 66934 LenC2= 11608 LenP2D= 38090. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 1.74D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 242 242 242 242 242 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -919.466081590648 -919.561873052063 -0.095791461415 -919.733457962025 -0.171584909963 -919.752153939718 -0.018695977693 -919.763344058857 -0.011190119139 -919.766193944604 -0.002849885747 -919.766216955168 -0.000023010564 -919.766230839925 -0.000013884756 -919.766109259783 0.000121580141 -919.766117587543 -0.000008327759 -919.766116385893 0.000001201650 -919.766117835437 -0.000001449544 -919.766117849387 -0.000000013950 -919.766117850302 -0.000000000914 -919.766117850447 -0.000000000145 -919.766117850477 -0.000000000030 -919.766117850439 0.000000000038 -919.766117850 17 9.163845016855e+02 -5.558204725097e+03 2.014015190080e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 206110 IEndB= 206110 NGot= 402653184 MDV= 402525467 LenX= 402525467 LenY= 402463522 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.74965345e-01 -7.05406295e-03 -1.42710540e-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 8 8 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 1 -0.016588868 -0.005801630 0.027240884 0.007506794 0.025486102 -0.013554719 0.005268429 -0.023015489 -0.023890184 0.002354462 0.009512841 0.002232037 -0.006086941 -0.017333695 -0.000428006 -0.005677526 -0.000799347 -0.007328174 -0.008528513 0.009696473 0.001952345 -0.000382695 0.009508567 0.000870608 -0.002383529 0.008372025 0.002029751 0.006850188 -0.004251125 0.000587263 0.000224508 0.002813187 0.001701871 -0.004726085 0.006811088 0.003683745 0.005913529 -0.017721068 -0.002272446 -0.002625065 -0.020106984 -0.002443529 0.008701198 -0.005849265 -0.000794905 0.009555079 0.006115959 0.000608204 -0.009817608 -0.003810757 0.000758148 -0.001718262 -0.006081942 0.000039020 0.015093047 0.003369508 -0.001013696 0.010381655 0.005702115 -0.001680281 -0.010782868 0.007017686 -0.001355039 -0.009193262 -0.007495094 0.001701630 0.005789888 0.002540203 -0.004084502 -0.003997979 0.006484215 -0.001313936 0.006162145 -0.003998122 -0.001119296 0.007286277 0.017106847 0.006388594 -0.005842160 -0.001970495 -0.000901897 0.002499932 -0.006822236 -0.000409658 0.004493963 0.005166726 -0.001612874 -0.001080760 -0.005523150 -0.000185923 0.002127642 -0.006186484 0.001591737 -0.010222108 0.004721532 0.014391054 0.004067839 0.004643489 -0.000819721 0.006121199 -0.000065525 -0.000981233 -0.004970691 0.004242123 -0.000774750 -0.005772857 -0.002478278 0.001187875 0.027240884 0.008177833 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -919.787140603903 -919.787154006904 -0.000013403001 -919.787152165858 0.000001841046 -919.787155005026 -0.000002839168 -919.787155030624 -0.000000025598 -919.787155041487 -0.000000010863 -919.787155041936 -0.000000000448 -919.787155041991 -0.000000000055 -919.787155041958 0.000000000033 -919.787155042 9 9.151645714015e+02 -5.518475124235e+03 1.994971184760e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 206110 IEndB= 206110 NGot= 402653184 MDV= 402525467 LenX= 402525467 LenY= 402463522 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 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 -18.775322 -18.756009 -9.973640 -9.961095 -9.923992 -9.923853 -9.922989 -9.919221 -9.917121 -9.916380 -9.915687 -9.915089 -9.914955 -9.914804 -9.913327 -9.913179 -9.911798 -9.910785 -9.906546 -9.906057 -9.905522 -9.899916 -0.949364 -0.919196 -0.818779 -0.788583 -0.770835 -0.736046 -0.720861 -0.690280 -0.689116 -0.659997 -0.655724 -0.649649 -0.591295 -0.582432 -0.550790 -0.549759 -0.535575 -0.519733 -0.511421 -0.483693 -0.468935 -0.454106 -0.443609 -0.438817 -0.424809 -0.413999 -0.401756 -0.396919 -0.389927 -0.383029 -0.380681 -0.377746 -0.374744 -0.371259 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 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 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 1.13236 0.85942 0.94251 0.92780 1.21592 1.24993 0.96332 0.42636 0.48435 0.25144 1.13234 0.85943 0.94566 0.91362 1.34559 1.01769 1.07698 0.52991 0.32357 0.28744 1.17441 0.81353 0.72729 0.65533 0.90385 0.89981 0.72568 0.11212 0.16602 0.02326 1.17429 0.81356 0.74415 0.45454 0.93746 0.89342 0.78957 -0.03358 0.00841 0.22501 1.17441 0.81388 0.73513 0.63348 0.88662 0.72223 0.94805 0.07187 0.04957 0.22830 1.17435 0.81370 0.74946 0.42684 0.89031 0.92689 0.78177 -0.11009 -0.18587 0.23561 1.17434 0.81369 0.75298 0.45206 0.90808 0.93224 0.77253 -0.08794 -0.13619 0.21027 1.17432 0.81370 0.75173 0.48190 0.92186 0.92546 0.76738 -0.15153 -0.16216 0.20308 1.17436 0.81371 0.75209 0.46598 0.92779 0.90325 0.77361 -0.11102 -0.08468 0.22253 1.17439 0.81370 0.75352 0.43820 0.89887 0.90843 0.77200 -0.05592 -0.07143 0.15382 1.17433 0.81375 0.74864 0.48304 0.91544 0.90524 0.78922 -0.12187 -0.10115 0.19590 1.17437 0.81396 0.75274 0.56977 0.91856 0.95237 0.74643 0.09635 0.19777 0.22137 1.17435 0.81403 0.74773 0.56850 0.93117 0.91876 0.76969 0.19351 0.07065 0.24595 1.17436 0.81400 0.74934 0.56540 0.93477 0.91367 0.76631 0.16675 0.07990 0.24973 1.17436 0.81402 0.74927 0.55903 0.91788 0.93733 0.76539 0.05460 0.18490 0.24425 1.17437 0.81398 0.75075 0.57182 0.91205 0.94743 0.75840 -0.00573 0.21720 0.24289 1.17442 0.81410 0.75508 0.52903 0.90896 0.93901 0.75052 -0.04830 0.15498 0.24507 1.17436 0.81399 0.75022 0.55494 0.91628 0.93233 0.76976 0.03912 0.18810 0.24752 1.17442 0.81414 0.75512 0.53068 0.91684 0.92845 0.75555 0.03215 0.08060 0.24756 1.17443 0.81413 0.75619 0.53107 0.93723 0.90979 0.75141 0.15310 -0.03674 0.24286 1.17442 0.81412 0.75492 0.53515 0.92937 0.91581 0.75738 0.08496 0.03671 0.23477 1.17441 0.81412 0.75316 0.54043 0.93498 0.90936 0.76292 0.13629 -0.00501 0.23658 0.51317 0.21358 0.51295 0.20439 0.51562 0.23770 0.48370 0.15906 0.51649 0.25019 0.51603 0.23686 0.51172 0.21202 0.51584 0.25923 0.51778 0.25247 0.47426 0.15917 0.51542 0.25365 0.51565 0.25545 0.51593 0.25557 0.51619 0.25632 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 O O 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 H -0.453419 -0.432248 -0.201308 -0.006817 -0.263556 0.297029 0.207944 0.274245 0.162394 0.214413 0.197472 -0.443695 -0.434339 -0.414228 -0.401029 -0.383153 -0.222863 -0.386631 -0.235500 -0.233459 -0.237612 -0.257231 0.273248 0.282663 0.246678 0.357247 0.233318 0.247104 0.276254 0.224929 0.229750 0.366575 0.230933 0.228897 0.228504 0.227491 0.00000 4.92746324e-01 -8.00562608e-01 2.98483657e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2524 -2.0348 0.7587 2.5069 -107.2278 -118.0120 -130.2956 1.7580 0.5074 2.5706 11.2840 0.4998 -11.7838 1.7580 0.5074 2.5706 14.5136 -55.1990 20.4949 8.5752 -3.5693 -1.3819 9.6970 0.6945 9.4389 5.2845 -4819.9735 -2260.2416 -271.6219 -13.7759 -68.0010 2.5844 74.7153 23.4227 17.7187 -1167.7838 -1083.5367 -494.3241 -18.2204 -7.5636 -5.8539 0 -919.787155 7.145E-9 4.356E-5 8.3893781,0.371581,-8.7609591,1.3069967,0.3772026,1.9111892 C01 [X(C20H14O2)] 0.4927463 -0.8005626 0.2984837 @ -0.000030760 0.000033566 -0.000097846 -0.000042856 -0.000027973 -0.000087833 -0.000095734 -0.000079112 -0.000029243 -0.000070691 0.000008637 -0.000012429 -0.000032030 -0.000016274 0.000013112 0.000104411 0.000161578 0.000033433 0.000005225 0.000047405 -0.000010671 0.000012446 0.000035896 -0.000010764 -0.000055969 0.000008909 0.000024858 -0.000055625 -0.000030667 0.000036528 0.000023172 -0.000000327 -0.000021682 -0.000013837 -0.000094363 -0.000024943 0.000023695 -0.000019440 -0.000001364 -0.000009019 0.000017799 0.000019096 0.000012006 -0.000004840 -0.000015496 0.000037780 0.000039560 -0.000005038 0.000018199 -0.000018091 -0.000015842 0.000027789 -0.000018286 -0.000010034 -0.000047233 0.000068482 0.000034018 0.000016342 -0.000050650 -0.000020162 -0.000002079 0.000007599 0.000003462 -0.000012270 -0.000014796 0.000001817 0.000089289 -0.000097152 -0.000043794 0.000017374 0.000032798 0.000002053 0.000016730 -0.000006236 -0.000001222 0.000058896 -0.000029005 0.000026264 -0.000001354 -0.000015438 -0.000004864 0.000016576 -0.000014017 0.000011865 0.000001374 0.000004371 0.000000750 -0.000014276 -0.000003274 -0.000003729 -0.000009180 -0.000005833 0.000005893 0.000017343 0.000070240 0.000213150 0.000014402 0.000004009 -0.000007722 0.000009436 0.000007455 0.000006543 -0.000019506 -0.000000833 -0.000004211 -0.000010065 -0.000001694 -0.000003952 272.21279999999985 AuxInfo=1/0/N:22,21,20,19,17,18,15,16,14,13,12,11,9,8,7,10,6,4,5,3,2,1/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:36OOCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s3;s2s3;s3;s4;s4;s6s7;s5;s8s10;s6;s7;s8;s9;s10;s13s14;s11;s12;s15s19;s16;s18s21;s5;s12;s13;s1;s14;s15;s16;s17;s18;s2;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000176773 EM64L-G09RevD.01 15-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C20H14O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 272.21279999999985 0 1 AuxInfo=1/0/N:22,21,20,19,17,18,15,16,14,13,12,11,9,8,7,10,6,4,5,3,2,1/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:36OOCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s3;s2s3;s3;s4;s4;s6s7;s5;s8s10;s6;s7;s8;s9;s10;s13s14;s11;s12;s15s19;s16;s18s21;s5;s12;s13;s1;s14;s15;s16;s17;s18;s2;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31272.inp" -scrdir="/scratch/" chk=000176773-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 000176773 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 16 16 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 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000216 0.000047 0.003925 0.001030 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -5.193340e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1688.5521559029 248 584 248 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 0 272.21279999999985 AuxInfo=1/0/N:22,21,20,19,17,18,15,16,14,13,12,11,9,8,7,10,6,4,5,3,2,1/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:36OOCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s3;s2s3;s3;s4;s4;s6s7;s5;s8s10;s6;s7;s8;s9;s10;s13s14;s11;s12;s15s19;s16;s18s21;s5;s12;s13;s1;s14;s15;s16;s17;s18;s2;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.670040 0.000000 1.500797 2.468575 0.000000 2.512442 3.790198 1.516609 0.000000 2.361373 1.463711 1.544917 2.501570 0.000000 2.485541 3.232735 1.530137 2.366082 2.678282 0.000000 3.432486 4.817370 2.427045 1.415086 3.632426 2.370024 0.000000 3.280261 4.340758 2.581338 1.403442 2.959000 3.720848 2.486689 0.000000 3.412021 4.554122 2.423935 2.339041 3.708893 1.432475 1.486385 3.688175 0.000000 2.923444 2.498947 2.529759 2.831218 1.548316 3.964685 4.206062 2.510335 4.745485 0.000000 3.349900 3.806584 2.935212 2.465317 2.605156 4.367738 3.797052 1.486265 4.749769 1.433334 0.000000 3.230201 3.388933 2.650610 3.749624 3.405321 1.403730 3.705310 5.068422 2.467835 4.873295 5.540558 0.000000 4.658331 6.113800 3.750991 2.436838 4.822748 3.761268 1.411104 2.887553 2.660492 5.113898 4.363544 5.051907 0.000000 4.539057 5.744889 3.841323 2.404239 4.332704 4.719387 2.831017 1.424721 4.280823 3.836251 2.597817 6.115649 2.479556 0.000000 4.626107 5.665002 3.758612 3.722846 4.980658 2.464082 2.635958 5.029304 1.408775 6.118421 6.145691 2.864581 3.381428 5.441675 0.000000 3.886984 2.840399 3.778176 4.237874 2.547738 5.162722 5.615057 3.804248 6.082541 1.410809 2.456226 5.867456 6.507792 5.028751 7.430578 0.000000 5.077912 6.480192 4.275536 2.766329 5.081477 4.723051 2.426635 2.464718 3.876902 4.939717 3.868064 6.097694 1.420576 1.415857 4.765911 6.238127 0.000000 4.513792 4.928749 4.321549 3.769600 3.892986 5.773458 5.018663 2.543999 6.097610 2.457475 1.417597 6.940327 5.336809 3.112387 7.483656 2.815942 4.522489 0.000000 4.490627 4.775273 3.900577 4.729933 4.753519 2.428021 4.284853 6.109040 2.820399 6.216018 6.773265 1.419696 5.454710 6.972236 2.463792 7.255706 6.690217 8.184521 0.000000 5.055385 5.742800 4.325240 4.717397 5.395885 2.812934 3.871941 6.091111 2.432090 6.736897 7.024834 2.463179 4.772025 6.688525 1.417468 7.931043 6.130620 8.416010 1.416057 0.000000 4.930315 4.238104 4.935369 5.106833 3.861905 6.396122 6.499889 4.327548 7.181654 2.457484 2.841891 7.205177 7.190756 5.308756 8.566263 1.414112 6.657591 2.442083 8.587484 9.183165 0.000000 5.190640 5.109039 5.153827 4.918808 4.388882 6.652437 6.249835 3.835719 7.187506 2.841404 2.461661 7.668196 6.688931 4.511565 8.588799 2.446244 5.920914 1.410521 8.996111 9.396618 1.413133 0.000000 3.340229 2.052548 2.179706 2.848809 1.105358 2.864350 3.737348 3.304637 3.744775 2.187466 3.101118 3.504526 4.846400 4.515689 4.894586 3.070040 5.152144 4.357340 4.705213 5.283001 4.340270 4.861932 0.000000 3.249861 2.810032 2.933843 4.291292 3.289094 2.171951 4.539895 5.485783 3.459964 4.771628 5.677755 1.094099 5.931514 6.679774 3.958633 5.542640 6.853061 7.028153 2.194486 3.459182 6.923058 7.569118 3.474895 0.000000 5.520892 6.990610 4.621864 3.443905 5.757285 4.331580 2.194899 3.981585 3.012213 6.167407 5.455604 5.477893 1.095059 3.465254 3.265681 7.567391 2.187373 6.413816 5.608009 4.676865 8.277894 7.773244 5.703873 6.456335 0.000000 0.989912 3.570780 2.044435 2.749281 3.245613 2.567146 3.328058 3.649303 3.223986 3.818785 4.011780 3.287601 4.482635 4.715692 4.294911 4.835883 5.034259 5.134837 4.339164 4.750716 5.804094 5.930639 4.130179 3.496564 5.231466 0.000000 5.357161 6.430134 4.760286 3.410109 5.037518 5.754024 3.924674 2.193561 5.371428 4.250490 2.872873 7.139527 3.457778 1.095256 6.526240 5.239130 2.170938 2.865327 8.040394 7.776679 5.230918 4.208465 5.213015 7.641824 4.348700 5.592325 0.000000 5.477281 6.659816 4.607816 4.264484 5.852234 3.464285 2.956745 5.437762 2.185361 6.862104 6.701577 3.960100 3.231718 5.574007 1.095556 8.221425 4.647956 7.966574 3.454892 2.184657 9.276101 9.163213 5.726778 5.054149 2.766544 5.076713 6.621293 0.000000 4.147198 2.439081 4.086832 4.853828 2.703945 5.305086 6.171751 4.665830 6.402108 2.156882 3.439800 5.757442 7.199731 5.961310 7.675735 1.094677 7.087174 3.910498 7.147235 7.987911 2.187256 3.444096 3.146150 5.248276 8.221515 5.131509 6.256598 8.554926 0.000000 6.139117 7.560961 5.371049 3.862162 6.148584 5.763313 3.420318 3.449370 4.808704 5.922446 4.758952 7.117509 2.176159 2.169356 5.529302 7.167373 1.095971 5.200688 7.615151 6.930915 7.460679 6.591958 6.173892 7.910647 2.506198 6.048031 2.478780 5.227103 8.059928 0.000000 5.164255 5.907673 4.968963 4.131544 4.779485 6.344734 5.201933 2.770506 6.449505 3.451802 2.178214 7.605154 5.238529 2.819561 7.789513 3.911687 4.197868 1.095860 8.769839 8.847429 3.431990 2.169695 5.202359 7.808308 6.263877 5.635545 2.248928 8.138790 5.006222 4.684857 0.000000 2.114232 0.996265 2.498630 3.876269 1.973304 3.333036 4.923833 4.450535 4.664936 2.753277 3.931394 3.482652 6.234446 5.866754 5.784834 3.078746 6.604005 4.995538 4.880169 5.860326 4.367565 5.180566 2.846545 2.877496 7.117767 2.979611 6.560080 6.783384 2.764107 7.690261 5.936046 0.000000 5.280698 5.292729 4.817151 5.768543 5.514430 3.422643 5.378714 7.133495 3.915841 7.021829 7.702431 2.181707 6.544668 8.043841 3.451099 7.947714 7.784186 9.109455 1.095546 2.177155 9.317900 9.836384 5.444209 2.528166 6.661818 5.148494 9.104310 4.352223 7.710801 8.706376 9.748672 5.389405 0.000000 6.114588 6.781091 5.419816 5.751244 6.475459 3.908694 4.795383 7.107498 3.426256 7.825083 8.091468 3.451109 5.524904 7.608111 2.178577 9.015992 6.924603 9.475491 2.176497 1.095832 10.272736 10.477526 6.312951 4.359930 5.243244 5.752227 8.692057 2.510767 9.051709 7.632653 9.872654 6.900936 2.498520 0.000000 5.799811 4.855657 5.891967 6.171918 4.726231 7.321619 7.568213 5.423117 8.188269 3.446434 3.937551 8.022395 8.283224 6.385286 9.559708 2.178825 7.743842 3.437163 9.420513 10.103522 1.095668 2.180931 5.165552 7.631377 9.368919 6.689783 6.250218 10.304744 2.521942 8.527740 4.338808 4.974631 10.083167 11.190647 0.000000 6.189515 6.170148 6.215381 5.893052 5.484424 7.717037 7.182778 4.717583 8.196836 3.936956 3.451151 8.752852 7.496754 5.179476 9.595126 3.441493 6.592481 2.175913 10.076238 10.446670 2.181366 1.095575 5.936185 8.654544 8.564142 6.882742 4.677261 10.122791 4.355068 7.139946 2.495910 6.209603 10.924490 11.523313 2.517120 0.000000 C20H14O2 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 0 272.21279999999985 AuxInfo=1/0/N:22,21,20,19,17,18,15,16,14,13,12,11,9,8,7,10,6,4,5,3,2,1/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:36OOCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s3;s2s3;s3;s4;s4;s6s7;s5;s8s10;s6;s7;s8;s9;s10;s13s14;s11;s12;s15s19;s16;s18s21;s5;s12;s13;s1;s14;s15;s16;s17;s18;s2;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5378037 0.2441942 0.1759008 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= 12880 NPrTT= 66934 LenC2= 11608 LenP2D= 38090. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 1.74D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 242 242 243 243 243 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -919.517359890384 -919.594063120933 -0.076703230549 -919.739305573142 -0.145242452209 -919.767046834746 -0.027741261604 -919.783897153463 -0.016850318717 -919.787079459644 -0.003182306181 -919.787105220416 -0.000025760773 -919.787126257701 -0.000021037285 -919.787140783878 -0.000014526177 -919.787150000553 -0.000009216675 -919.787146637399 0.000003363154 -919.787150571821 -0.000003934422 -919.787150665194 -0.000000093373 -919.787150665861 -0.000000000667 -919.787150665898 -0.000000000037 -919.787150665980 -0.000000000082 -919.787150665970 0.000000000010 -919.787150666 17 9.151646021909e+02 -5.518475093827e+03 1.994971185068e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 206518 IEndB= 206518 NGot= 402653184 MDV= 402525059 LenX= 402525059 LenY= 402463114 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 402652572 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 820000000 NMat= 111 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= 111 NMatS0= 111 NMatT0= 0 NMatD0= 111 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.30D-14 1.00D-09 XBig12= 7.94D+02 1.18D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.30D-14 1.00D-09 XBig12= 1.16D+02 2.12D+00. 108 vectors produced by pass 2 Test12= 1.30D-14 1.00D-09 XBig12= 7.87D-01 6.43D-02. 108 vectors produced by pass 3 Test12= 1.30D-14 1.00D-09 XBig12= 3.81D-04 1.34D-03. 90 vectors produced by pass 4 Test12= 1.30D-14 1.00D-09 XBig12= 1.03D-07 2.06D-05. 15 vectors produced by pass 5 Test12= 1.30D-14 1.00D-09 XBig12= 1.55D-11 2.85D-07. 2 vectors produced by pass 6 Test12= 1.30D-14 1.00D-09 XBig12= 5.89D-15 5.45D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 539 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 227.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 329.170 1.342 253.098 6.633 2.000 100.743 613.192 -2.243 561.470 21.885 5.464 171.758 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5424.900S 2017-09-15T11:34:15.000+02:00 -18.77532 -18.75601 -9.97364 -9.96109 -9.92399 -9.92385 -9.92299 -9.91922 -9.91712 -9.91638 -9.91569 -9.91509 -9.91495 -9.91480 -9.91333 -9.91318 -9.91180 -9.91078 -9.90655 -9.90606 -9.90552 -9.89992 -0.94936 -0.91920 -0.81878 -0.78858 -0.77084 -0.73605 -0.72086 -0.69028 -0.68912 -0.66000 -0.65572 -0.64965 -0.59129 -0.58243 -0.55079 -0.54976 -0.53558 -0.51973 -0.51142 -0.48369 -0.46893 -0.45411 -0.44361 -0.43882 -0.42481 -0.41400 -0.40176 -0.39692 -0.38993 -0.38303 -0.38068 -0.37775 -0.37474 -0.37126 -0.35727 -0.34006 -0.33565 -0.32958 -0.31817 -0.31508 -0.31117 -0.30632 -0.30476 -0.29205 -0.27489 -0.26746 -0.25232 -0.24462 -0.23001 -0.22604 -0.21767 -0.20471 -0.19956 -0.07827 -0.07623 -0.04478 -0.03696 -0.02117 0.00532 0.03651 0.06573 0.07710 0.09069 0.09360 0.09996 0.10385 0.11161 0.12222 0.12781 0.12936 0.13597 0.13629 0.14113 0.14939 0.15447 0.16157 0.16717 0.17553 0.18451 0.18867 0.19536 0.19884 0.20722 0.21326 0.21879 0.22661 0.23042 0.24096 0.25096 0.26015 0.26037 0.26509 0.26842 0.27423 0.27752 0.28148 0.28842 0.29802 0.30152 0.30632 0.31325 0.32403 0.32960 0.33409 0.33837 0.34257 0.34660 0.35263 0.35793 0.36419 0.36690 0.37123 0.37492 0.38161 0.38377 0.38663 0.39193 0.39677 0.40317 0.40592 0.41110 0.41525 0.42112 0.42787 0.43026 0.43493 0.44329 0.45534 0.45859 0.47034 0.47925 0.48302 0.50130 0.51133 0.51820 0.52185 0.52668 0.54462 0.56350 0.56672 0.57635 0.58524 0.58938 0.59061 0.60045 0.60552 0.60927 0.62201 0.62559 0.64006 0.65225 0.66421 0.66752 0.67615 0.69759 0.70894 0.72003 0.74046 0.77246 0.79956 0.81705 0.83042 0.84999 0.85141 0.86751 0.88681 0.90915 0.91511 0.91778 0.93510 0.94044 0.95271 0.95864 0.97390 0.98300 0.98669 0.99839 1.01101 1.01852 1.03219 1.06575 1.08379 1.12788 1.13157 1.14933 1.16156 1.17079 1.17629 1.20098 1.21497 1.22667 1.25060 1.25589 1.27351 1.28383 1.31846 1.35074 1.36460 1.43658 1.46743 1.47499 1.49566 1.72383 1.81933 22.25814 22.42260 22.46404 22.52102 22.56265 22.58336 22.58762 22.61621 22.62717 22.64126 22.67350 22.68714 22.70843 22.71784 22.73250 22.75121 22.76571 22.79563 22.79721 22.83556 41.53261 41.55325 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 O O 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 H -0.453427 -0.432248 -0.201288 -0.006821 -0.263606 0.297005 0.207976 0.274255 0.162390 0.214448 0.197475 -0.443682 -0.434331 -0.414236 -0.401032 -0.383172 -0.222866 -0.386624 -0.235502 -0.233459 -0.237608 -0.257238 0.273252 0.282659 0.246674 0.357247 0.233320 0.247108 0.276257 0.224930 0.229743 0.366575 0.230934 0.228897 0.228502 0.227491 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 O O C C C C C C C C C C C C C C C C C C C C -0.096180 -0.065673 -0.201288 -0.006821 0.009646 0.297005 0.207976 0.274255 0.162390 0.214448 0.197475 -0.161023 -0.187657 -0.180916 -0.153924 -0.106916 0.002064 -0.156881 -0.004568 -0.004562 -0.009106 -0.029746 0.00000 -4.85227022e-01 8.06793045e-01 2.93964068e-01 3.29169859e+02 1.34186245e+00 2.53098151e+02 6.63252620e+00 2.00020280e+00 1.00743035e+02 -2.4785 -0.0009 -0.0006 -0.0001 5.8870 7.3092 53.2972 85.0351 106.3892 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 53.2842 85.0347 106.3888 120.8844 130.6055 160.6069 210.2169 229.7078 253.3065 263.5540 278.4730 293.3802 314.9775 331.2676 364.3635 379.1097 420.3793 432.5558 455.5250 475.4494 507.3127 519.5203 550.0399 556.8308 565.5933 612.7970 616.3352 621.7381 646.7685 659.4886 692.3514 732.7033 745.3333 754.3865 761.9260 774.6136 779.4098 799.8768 824.2225 836.2357 885.6806 888.7999 904.4740 924.1572 947.7602 959.7652 964.4630 971.9367 977.8519 992.4543 994.8337 997.6134 1023.0927 1030.6108 1050.3813 1062.1306 1077.9734 1103.4561 1133.2611 1166.4779 1171.8674 1177.6152 1182.2649 1193.5083 1204.2843 1219.4305 1248.5948 1258.3287 1275.8036 1289.1330 1310.5892 1315.9266 1363.7557 1370.6571 1374.9709 1406.5530 1422.2296 1437.9425 1450.0077 1462.2998 1470.4025 1497.3468 1573.9045 1589.6354 1601.6789 1612.8119 1617.5768 1620.9847 3026.1966 3124.2426 3126.4461 3127.9792 3135.9717 3139.1890 3143.6590 3151.6894 3153.6787 3159.8604 3165.1211 3167.4001 3488.5584 3580.4420 5.6246 4.2914 5.1415 4.4808 4.5262 4.5436 2.8965 4.6508 5.0285 1.4734 3.8428 4.8098 5.4098 4.6158 5.2293 5.0896 4.7943 3.6881 3.8334 4.3568 4.6651 1.2536 3.7462 4.7267 4.1523 5.1799 4.6498 4.9867 6.8381 6.0171 3.9003 4.7014 2.7808 2.2429 2.1132 1.5171 1.7444 4.6511 2.7213 4.9946 1.4463 1.4187 1.4697 6.0030 3.9724 1.4461 1.6421 3.7088 1.3907 1.3584 1.3365 6.0735 2.1879 3.1311 2.2359 1.9756 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