Gaussian 09 GINC-KIMIK2025 CBGUSER 000213779 EM64L-G09RevD.01 26-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 250.61460319999986 0 1 AuxInfo=1/0/N:12,11,10,6,7,15,17,9,5,14,13,16,18,8,1,2,4,3/CRV:6.3,7.3,10.3,11.3,12.3,13.3,14.3,17.2/rA:36ClFNN2CCCC3CCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s6;s3s4s7;s3;s9;s10;s11;s4;s13;s13;s1s14;s15;s2s16s17;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s12;s12;s12;s14;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32647.inp" -scrdir="/scratch/" chk=000213779.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000213779 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 35 19 14 14 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 1 1 1 1 34.9688527 18.9984033 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 3 1 2 2 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 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 1 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 17 17 16 18 5 8 9 8 13 6 19 20 7 21 22 8 23 24 10 25 26 11 27 28 12 29 30 31 32 33 14 15 16 34 17 35 18 18 36 1.7146 1.332 1.4957 1.4137 1.4834 1.3061 1.4173 1.5434 1.1164 1.1095 1.5379 1.1032 1.1042 1.5214 1.1054 1.1068 1.5367 1.1116 1.1194 1.5331 1.1089 1.1086 1.526 1.1076 1.1137 1.0963 1.0957 1.0966 1.4113 1.4139 1.3928 1.0884 1.3932 1.0908 1.3987 1.3986 1.0903 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 8 8 3 3 3 6 6 19 5 5 5 7 7 21 6 6 6 8 8 23 3 3 4 3 3 3 10 10 25 9 9 9 11 11 27 10 10 10 12 12 29 11 11 11 31 31 32 4 4 14 13 13 16 13 13 17 1 1 14 15 15 18 2 2 16 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 8 9 9 13 6 19 20 19 20 20 7 21 22 21 22 22 8 23 24 23 24 24 4 7 7 10 25 26 25 26 26 11 27 28 27 28 28 12 29 30 29 30 30 31 32 33 32 33 33 14 15 15 16 34 34 17 35 35 14 18 18 18 36 36 16 17 17 110.3773 118.4155 120.8452 123.8249 106.0073 111.5586 108.0414 111.6427 111.8845 107.6926 106.2063 111.1306 110.9339 111.3059 110.9211 106.4193 106.0367 111.8616 111.7518 110.7483 110.4199 106.0999 121.1276 109.2251 129.4805 115.035 107.6782 106.7438 111.0736 109.1077 106.8121 113.1855 109.7806 108.8253 110.3888 109.6345 104.667 111.7616 109.9219 109.6386 109.7279 109.7284 105.8929 111.709 111.3135 111.6152 107.4507 107.1683 107.3389 121.3477 118.0489 120.3255 118.8801 120.6659 120.4348 120.4235 119.2221 120.3494 120.5185 119.2776 120.2036 118.5821 120.6823 120.7356 118.3409 120.0748 121.5843 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 9 9 9 5 5 9 9 5 5 5 8 8 8 13 13 8 8 3 3 3 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 6 6 23 23 24 24 3 3 3 25 25 25 26 26 26 9 9 9 27 27 27 28 28 28 10 10 10 29 29 29 30 30 30 4 4 15 15 4 4 14 14 13 13 34 34 13 13 35 35 1 1 14 14 15 15 36 36 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 5 5 5 5 5 5 8 8 8 8 9 9 9 9 9 9 8 8 13 13 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 6 19 20 6 19 20 4 7 4 7 10 25 26 10 25 26 3 7 14 15 7 21 22 7 21 22 7 21 22 8 23 24 8 23 24 8 23 24 3 4 3 4 3 4 11 27 28 11 27 28 11 27 28 12 29 30 12 29 30 12 29 30 31 32 33 31 32 33 31 32 33 16 34 16 34 17 35 17 35 1 18 1 18 18 36 18 36 2 17 2 17 2 16 2 16 14.3499 -107.379 134.4337 159.7203 37.9914 -80.1959 169.1399 -15.1305 24.7415 -159.5289 -72.6756 51.7531 166.14 68.974 -166.5973 -52.2104 174.4277 -0.3457 67.9327 -118.105 -7.8318 -129.0292 112.787 113.8432 -7.3542 -125.538 -125.3774 113.4252 -4.7586 -0.6566 -121.4868 119.7107 120.4282 -0.402 -119.2045 -121.2836 117.8862 -0.9163 9.5722 -175.1649 131.1197 -53.6174 -111.6567 63.6062 82.4345 -41.4001 -155.41 -40.1915 -164.0261 81.964 -157.6775 78.4878 -35.522 -177.5703 60.3385 -55.6754 -54.0695 -176.1607 67.8254 60.7272 -61.364 -177.3779 60.19 -179.6904 -59.7769 -177.6075 -57.4878 62.4257 -61.6532 58.4664 178.3799 173.8853 -4.526 0.0591 -178.3522 -174.1304 5.0614 -0.104 179.0878 179.9964 0.1736 -1.5886 178.5887 -0.084 179.8078 -179.2667 0.6251 -0.1481 179.8034 179.6768 -0.3716 -179.7269 0.3224 0.3814 -179.5693 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 209 216 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= 11026 NPrTT= 55046 LenC2= 9609 LenP2D= 30668. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 5.13D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 209 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00113 0.00218 0.00309 0.00380 0.00463 0.00552 0.00868 0.01322 0.01682 0.01913 0.02005 0.02048 0.02106 0.02113 0.02126 0.02142 0.02151 0.02162 0.03112 0.03284 0.03449 0.03575 0.03710 0.04530 0.04837 0.04865 0.04977 0.05281 0.05319 0.05496 0.05584 0.05792 0.06038 0.06799 0.07250 0.08142 0.08300 0.08430 0.08670 0.09609 0.09889 0.10897 0.12205 0.12451 0.13026 0.15898 0.15969 0.16004 0.16005 0.16027 0.16056 0.21611 0.21818 0.22157 0.22256 0.23187 0.23411 0.23781 0.24206 0.24523 0.24844 0.24989 0.25087 0.25507 0.27421 0.27586 0.28836 0.29342 0.29742 0.30330 0.31068 0.31722 0.32094 0.32388 0.32520 0.32646 0.32740 0.32811 0.32872 0.32978 0.33057 0.33273 0.33360 0.33592 0.33998 0.34100 0.34181 0.34348 0.34726 0.34788 0.35167 0.36599 0.40871 0.41700 0.42809 0.44371 0.45622 0.46091 0.47183 0.50438 0.55159 0.67726 RFO step: Lambda=-4.23681475D-08. 1 2 0.00089204 0.00000046 0.00000032 0.00000007 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 3.43478 2.65415 2.79441 2.61815 2.78168 2.48976 2.65742 2.93335 2.09711 2.08966 2.93280 2.08301 2.08657 2.90566 2.09149 2.08327 2.92595 2.09294 2.09044 2.91983 2.09118 2.09729 2.91803 2.09794 2.09467 2.09031 2.08904 2.09071 2.70288 2.69803 2.65667 2.06591 2.65869 2.06628 2.65827 2.65942 2.06762 1.97718 2.16432 2.14161 2.17365 1.80011 1.94178 1.92644 1.95002 1.96593 1.88009 1.80999 1.95923 1.91629 1.97066 1.91806 1.88874 1.80608 1.93293 1.98728 1.91889 1.94509 1.87369 2.11046 1.88059 2.29100 1.99546 1.88080 1.86870 1.92201 1.89760 1.89655 1.99867 1.89289 1.87777 1.92188 1.90662 1.86061 1.96230 1.91024 1.90962 1.91225 1.90656 1.86005 1.93540 1.94737 1.93653 1.88257 1.87729 1.88195 2.16605 2.05349 2.06106 2.10005 2.10417 2.07830 2.11513 2.06163 2.10643 2.08998 2.09113 2.10205 2.08682 2.12027 2.07608 2.09998 2.08220 2.10093 0.29617 -1.79672 2.40026 -2.83244 1.35785 -0.72836 -3.07545 0.02037 0.05336 -3.13401 -1.73098 0.41183 2.44926 1.42478 -2.71560 -0.67817 -3.09079 0.10882 0.72231 -2.49826 -0.47871 -2.61136 1.57016 1.60850 -0.52415 -2.62581 -2.55559 1.59494 -0.50672 0.49233 -1.56313 2.60666 2.61736 0.56190 -1.55150 -1.55531 2.67241 0.55901 -0.32856 2.76078 1.73667 -1.45717 -2.47112 0.61822 1.09963 -1.05434 -3.06060 -1.02066 3.10856 1.10230 -3.09676 1.03246 -0.97380 3.07161 0.94226 -1.08990 -1.07325 3.08059 1.04842 0.96452 -1.16482 3.08620 1.02814 3.12716 -1.05702 -3.12684 -1.02782 1.07119 -1.09527 1.00375 3.10276 3.08098 -0.02125 0.01868 -3.08355 -3.09548 0.04543 -0.02801 3.11290 -3.13410 0.00185 -0.03129 3.10466 0.01654 -3.13143 -3.12435 0.01087 -0.00674 3.12199 3.14049 -0.01396 3.13366 0.00480 -0.00171 -3.13058 -0.00001 0.00000 0.00000 -0.00001 -0.00003 0.00003 -0.00002 -0.00001 0.00003 -0.00002 -0.00002 -0.00001 0.00002 0.00001 0.00003 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00002 -0.00001 -0.00002 0.00000 -0.00003 -0.00001 0.00000 0.00000 0.00003 -0.00003 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00003 0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 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0.00101 0.00106 -0.00115 -0.00124 -0.00112 -0.00121 -0.00130 -0.00118 -0.00125 -0.00133 -0.00121 0.00100 0.00044 0.00098 0.00042 0.00094 0.00038 -0.00055 -0.00061 -0.00050 -0.00063 -0.00069 -0.00059 -0.00064 -0.00070 -0.00059 -0.00049 -0.00049 -0.00055 -0.00038 -0.00039 -0.00044 -0.00058 -0.00058 -0.00064 -0.00008 -0.00008 -0.00005 -0.00009 -0.00009 -0.00006 -0.00005 -0.00005 -0.00002 0.00028 0.00030 -0.00014 -0.00012 -0.00024 -0.00025 0.00015 0.00015 0.00003 0.00006 0.00002 0.00004 -0.00009 -0.00001 -0.00009 -0.00001 -0.00009 0.00003 -0.00012 0.00001 0.00013 0.00001 0.00005 -0.00007 0.00000 0.00000 -0.00005 -0.00003 -0.00008 0.00004 -0.00004 0.00005 0.00006 -0.00003 0.00000 -0.00003 0.00004 0.00000 0.00005 -0.00004 -0.00002 0.00002 0.00000 0.00002 0.00003 -0.00002 0.00001 -0.00002 0.00000 -0.00002 -0.00002 -0.00002 0.00003 0.00002 -0.00003 -0.00002 -0.00004 0.00000 -0.00007 -0.00001 -0.00001 0.00012 0.00000 -0.00012 0.00011 0.00017 0.00006 -0.00012 -0.00021 0.00010 -0.00001 0.00021 -0.00009 -0.00003 -0.00019 0.00010 0.00000 0.00026 -0.00012 -0.00004 0.00004 -0.00013 -0.00001 -0.00005 0.00006 -0.00001 0.00011 0.00001 -0.00009 0.00000 -0.00008 0.00005 0.00011 0.00002 0.00006 -0.00004 -0.00005 -0.00012 -0.00004 0.00000 0.00001 0.00003 -0.00004 0.00005 -0.00005 0.00004 0.00001 0.00000 0.00000 0.00000 0.00010 -0.00005 -0.00002 -0.00003 0.00008 -0.00005 0.00003 -0.00002 -0.00001 -0.00002 -0.00002 0.00004 -0.00003 0.00003 0.00000 0.00001 -0.00002 0.00001 -0.00057 -0.00045 -0.00041 -0.00037 -0.00026 -0.00021 -0.00019 -0.00033 -0.00038 -0.00052 0.00057 0.00065 0.00067 0.00078 0.00086 0.00088 0.00021 0.00038 -0.00069 -0.00037 0.00120 0.00135 0.00142 0.00128 0.00142 0.00149 0.00119 0.00134 0.00141 -0.00137 -0.00151 -0.00138 -0.00145 -0.00158 -0.00146 -0.00150 -0.00164 -0.00151 0.00107 0.00091 0.00109 0.00093 0.00102 0.00087 -0.00042 -0.00046 -0.00036 -0.00051 -0.00055 -0.00045 -0.00053 -0.00057 -0.00047 -0.00030 -0.00031 -0.00037 -0.00022 -0.00023 -0.00029 -0.00042 -0.00043 -0.00049 -0.00008 -0.00009 -0.00005 -0.00009 -0.00009 -0.00006 -0.00004 -0.00004 -0.00001 0.00022 0.00026 -0.00010 -0.00006 -0.00019 -0.00020 0.00011 0.00011 0.00005 0.00004 0.00001 0.00001 -0.00007 0.00000 -0.00007 0.00000 -0.00009 -0.00001 -0.00009 0.00000 0.00010 0.00001 0.00004 -0.00005 3.43478 2.65415 2.79436 2.61812 2.78160 2.48981 2.65738 2.93340 2.09717 2.08963 2.93280 2.08298 2.08661 2.90567 2.09154 2.08323 2.92593 2.09296 2.09044 2.91985 2.09121 2.09728 2.91804 2.09792 2.09467 2.09030 2.08902 2.09068 2.70291 2.69805 2.65664 2.06589 2.65865 2.06627 2.65820 2.65941 2.06761 1.97730 2.16431 2.14149 2.17376 1.80028 1.94184 1.92632 1.94981 1.96604 1.88009 1.81021 1.95914 1.91626 1.97047 1.91816 1.88874 1.80633 1.93281 1.98724 1.91893 1.94496 1.87368 2.11040 1.88066 2.29098 1.99557 1.88081 1.86861 1.92201 1.89752 1.89660 1.99878 1.89291 1.87784 1.92184 1.90657 1.86049 1.96226 1.91024 1.90963 1.91228 1.90653 1.86010 1.93535 1.94741 1.93655 1.88257 1.87728 1.88195 2.16615 2.05343 2.06103 2.10002 2.10425 2.07826 2.11516 2.06160 2.10642 2.08996 2.09111 2.10210 2.08679 2.12030 2.07608 2.09999 2.08219 2.10094 0.29561 -1.79717 2.39985 -2.83282 1.35759 -0.72857 -3.07564 0.02004 0.05298 -3.13453 -1.73041 0.41248 2.44993 1.42556 -2.71474 -0.67729 -3.09058 0.10920 0.72162 -2.49863 -0.47751 -2.61001 1.57159 1.60977 -0.52273 -2.62432 -2.55440 1.59628 -0.50531 0.49096 -1.56464 2.60527 2.61591 0.56032 -1.55296 -1.55681 2.67077 0.55750 -0.32750 2.76169 1.73776 -1.45624 -2.47010 0.61909 1.09921 -1.05481 -3.06097 -1.02117 3.10800 1.10184 -3.09729 1.03189 -0.97427 3.07131 0.94195 -1.09027 -1.07347 3.08036 1.04814 0.96411 -1.16525 3.08571 1.02806 3.12707 -1.05707 -3.12693 -1.02791 1.07113 -1.09531 1.00371 3.10275 3.08120 -0.02099 0.01859 -3.08360 -3.09567 0.04523 -0.02790 3.11300 -3.13405 0.00190 -0.03128 3.10467 0.01647 -3.13143 -3.12441 0.01087 -0.00684 3.12198 3.14040 -0.01396 3.13377 0.00482 -0.00168 -3.13063 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000010 0.004232 0.000892 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.853493e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 17 17 16 18 5 8 9 8 13 6 19 20 7 21 22 8 23 24 10 25 26 11 27 28 12 29 30 31 32 33 14 15 16 34 17 35 18 18 36 1.8176 1.4045 1.4787 1.3855 1.472 1.3175 1.4062 1.5523 1.1097 1.1058 1.552 1.1023 1.1042 1.5376 1.1068 1.1024 1.5483 1.1075 1.1062 1.5451 1.1066 1.1098 1.5442 1.1102 1.1085 1.1061 1.1055 1.1064 1.4303 1.4277 1.4058 1.0932 1.4069 1.0934 1.4067 1.4073 1.0941 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 5 5 8 8 3 3 3 6 6 19 5 5 5 7 7 21 6 6 6 8 8 23 3 3 4 3 3 3 10 10 25 9 9 9 11 11 27 10 10 10 12 12 29 11 11 11 31 31 32 4 4 14 13 13 16 13 13 17 1 1 14 15 15 18 2 2 16 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 8 9 9 13 6 19 20 19 20 20 7 21 22 21 22 22 8 23 24 23 24 24 4 7 7 10 25 26 25 26 26 11 27 28 27 28 28 12 29 30 29 30 30 31 32 33 32 33 33 14 15 15 16 34 34 17 35 35 14 18 18 18 36 36 16 17 17 113.2841 124.0061 122.7054 124.541 103.1388 111.2555 110.3767 111.7278 112.6397 107.7214 103.705 112.2556 109.7953 112.9107 109.8969 108.2166 103.4805 110.7487 113.8625 109.9443 111.4455 107.3545 120.9202 107.7501 131.2644 114.3316 107.7621 107.0688 110.1229 108.7248 108.6644 114.5153 108.4546 107.5885 110.1157 109.2413 106.6052 112.4314 109.4485 109.4132 109.5641 109.238 106.5732 110.8902 111.5761 110.9552 107.8634 107.5605 107.8279 124.1054 117.6562 118.0898 120.3241 120.5601 119.0781 121.1879 118.1225 120.6896 119.7472 119.8131 120.4388 119.5657 121.4827 118.9506 120.3199 119.3015 120.3746 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 9 9 9 5 5 9 9 5 5 5 8 8 8 13 13 8 8 3 3 3 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 6 6 23 23 24 24 3 3 3 25 25 25 26 26 26 9 9 9 27 27 27 28 28 28 10 10 10 29 29 29 30 30 30 4 4 15 15 4 4 14 14 13 13 34 34 13 13 35 35 1 1 14 14 15 15 36 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 5 5 5 5 5 5 8 8 8 8 9 9 9 9 9 9 8 8 13 13 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 6 19 20 6 19 20 4 7 4 7 10 25 26 10 25 26 3 7 14 15 7 21 22 7 21 22 7 21 22 8 23 24 8 23 24 8 23 24 3 4 3 4 3 4 11 27 28 11 27 28 11 27 28 12 29 30 12 29 30 12 29 30 31 32 33 31 32 33 31 32 33 16 34 16 34 17 35 17 35 1 18 1 18 18 36 18 36 2 17 2 17 2 16 2 16.9693 -102.9443 137.5247 -162.287 77.7993 -41.7317 -176.2102 1.167 3.0572 -179.5656 -99.1778 23.5959 140.3322 81.634 -155.5923 -38.8561 -177.089 6.2348 41.3855 -143.14 -27.4282 -149.62 89.9638 92.1602 -30.0316 -150.4478 -146.4248 91.3835 -29.0327 28.2085 -89.5608 149.3504 149.9637 32.1944 -88.8944 -89.1127 153.118 32.0292 -18.8253 158.1811 99.5039 -83.4897 -141.5848 35.4216 63.0039 -60.4095 -175.3596 -58.4795 178.1072 63.157 -177.4313 59.1554 -55.7948 175.9904 53.9878 -62.4468 -61.4925 176.5049 60.0703 55.2632 -66.7395 176.8259 58.9082 179.1732 -60.5626 -179.1547 -58.8897 61.3745 -62.7544 57.5106 177.7748 176.5269 -1.2178 1.0706 -176.6741 -177.3578 2.6027 -1.6047 178.3558 -179.5708 0.1062 -1.7929 177.8841 0.9476 -179.4177 -179.0119 0.6228 -0.3862 178.8768 179.937 -0.8 179.5457 0.2752 -0.0982 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 250.61460319999986 AuxInfo=1/0/N:12,11,10,6,7,15,17,9,5,14,13,16,18,8,1,2,4,3/CRV:6.3,7.3,10.3,11.3,12.3,13.3,14.3,17.2/rA:36ClFNN2CCCC3CCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s6;s3s4s7;s3;s9;s10;s11;s4;s13;s13;s1s14;s15;s2s16s17;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s12;s12;s12;s14;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.887706 0.000000 7.087956 7.772973 0.000000 5.166944 5.522751 2.369268 0.000000 7.712623 8.694103 1.495670 3.620121 0.000000 6.954189 8.020408 2.427362 3.725713 1.543359 0.000000 5.612233 6.493834 2.393648 2.558833 2.464173 1.537942 0.000000 5.750309 6.406286 1.413662 1.306133 2.389126 2.443920 1.521413 0.000000 7.728766 8.392834 1.483384 2.899105 2.559102 3.799466 3.777621 2.519766 0.000000 7.510468 8.587020 2.547808 3.443698 3.267222 4.391889 4.368298 3.220273 1.536746 0.000000 8.456829 9.829497 3.309968 4.729728 3.356324 4.562546 4.988882 4.193082 2.562639 1.533097 0.000000 8.577210 10.255334 4.633703 5.639885 4.651973 5.631647 5.967225 5.256958 3.913508 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-10.1261 51.2857 -21.6954 -5.1295 24.0295 -3.3577 -11.2997 -7252.7306 -1474.8672 -962.4227 371.4455 90.3274 248.0569 25.6519 93.0931 -0.4220 -1407.0666 -1264.0791 -385.6148 -11.1766 20.2148 100.5195 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 0 250.61460319999986 AuxInfo=1/0/N:12,11,10,6,7,15,17,9,5,14,13,16,18,8,1,2,4,3/CRV:6.3,7.3,10.3,11.3,12.3,13.3,14.3,17.2/rA:36ClFNN2CCCC3CCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s6;s3s4s7;s3;s9;s10;s11;s4;s13;s13;s1s14;s15;s2s16s17;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s12;s12;s12;s14;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.041349 0.000000 7.017112 7.880430 0.000000 5.299661 5.648234 2.351875 0.000000 7.646728 8.844451 1.478737 3.632211 0.000000 6.876498 8.175034 2.374807 3.701007 1.552260 0.000000 5.384424 6.679926 2.362770 2.602374 2.441239 1.551971 0.000000 5.708491 6.541006 1.385465 1.317526 2.392880 2.425992 1.537611 0.000000 7.928044 8.480799 1.471999 2.860568 2.605422 3.786354 3.785052 2.508019 0.000000 8.007161 8.724264 2.538161 3.445846 3.559576 4.800410 4.594108 3.322974 1.548345 0.000000 8.550039 9.708070 3.143379 4.534973 3.589402 4.945417 4.982020 4.075277 2.601940 1.545109 0.000000 9.071259 10.291223 4.585618 5.583570 5.078433 6.357917 6.239167 5.328418 3.967880 2.567601 1.544155 0.000000 4.134140 4.245239 3.673574 1.406246 4.800975 4.520436 3.131500 2.411311 4.260015 4.695785 5.739886 6.627327 0.000000 2.795679 3.724984 4.397878 2.505773 5.272334 4.760426 3.214945 3.063556 5.215827 5.469919 6.239872 7.002920 1.430302 0.000000 4.630292 3.711221 4.725571 2.424833 5.939958 5.674068 4.384170 3.592082 5.053160 5.535445 6.773971 7.608443 1.427738 2.450971 0.000000 1.817605 2.438496 5.786780 3.771723 6.643433 6.008475 4.465085 4.436204 6.560849 6.771959 7.569183 8.223632 2.460209 1.405847 2.812831 0.000000 4.113665 2.426496 6.042924 3.726377 7.185161 6.753295 5.367443 4.819673 6.438535 6.832586 8.020599 8.751469 2.469466 2.830580 1.406918 2.441582 0.000000 2.797291 1.404518 6.482616 4.244189 7.480969 6.889986 5.393970 5.153285 7.081399 7.364419 8.364238 9.021697 2.840736 2.441100 2.431839 1.406695 1.407306 0.000000 7.846690 9.335806 2.146632 4.233879 1.109745 2.217309 2.980921 3.029452 3.055908 3.558946 3.122952 4.496502 5.363800 5.648674 6.609222 7.022957 7.816578 7.989104 0.000000 8.668225 9.696134 2.132644 4.369285 1.105799 2.225708 3.373592 3.233438 2.809937 3.936373 3.968886 5.496117 5.605962 6.224999 6.609324 7.585221 7.904184 8.325182 1.789243 0.000000 7.141459 8.754657 3.311520 4.648081 2.218245 1.102284 2.226115 3.371738 4.700372 5.561155 5.442868 6.776581 5.351935 5.353158 6.570608 6.530320 7.556871 7.532832 2.439174 2.805452 0.000000 7.367184 8.361211 2.875635 4.042770 2.188513 1.104164 2.189563 2.914158 4.144931 5.391658 5.709762 7.186360 4.815788 5.217860 5.771719 6.384582 6.842221 7.102961 3.076874 2.407913 1.787503 0.000000 4.899182 6.659218 2.956493 3.095274 2.943823 2.202405 1.106769 2.179486 4.320855 4.802269 4.958303 6.041317 3.431842 3.093883 4.806829 4.294581 5.653047 5.436182 3.091880 3.997425 2.440392 3.073721 0.000000 4.951729 6.050161 3.240324 2.876014 3.391650 2.237905 1.102417 2.195239 4.583975 5.482749 6.015689 7.254026 2.984767 2.980411 4.056138 4.015402 4.865059 4.841119 4.035509 4.187993 2.810416 2.440112 1.779927 0.000000 8.944118 9.502635 2.094781 3.868870 2.683044 4.036087 4.420923 3.355117 1.107535 2.191790 2.852475 4.262237 5.272753 6.236605 6.016145 7.590829 7.416084 8.101799 3.122698 2.445896 4.880956 4.260540 5.019555 5.231566 0.000000 7.827868 7.981797 2.084800 2.554737 3.391252 4.300738 4.087196 2.652512 1.106214 2.172734 3.534337 4.736599 3.870266 5.046062 4.383206 6.294160 5.784616 6.603835 4.023200 3.553020 5.322678 4.470744 4.749156 4.672625 1.798474 0.000000 7.110842 7.814379 2.790352 2.925331 3.986158 4.968783 4.412170 3.099766 2.169496 1.106604 2.188152 2.833017 3.979156 4.663805 4.826888 5.896439 6.035011 6.488938 3.998260 4.582674 5.733230 5.622099 4.495060 5.216844 3.092289 2.480166 0.000000 8.832922 9.294569 3.456589 4.173175 4.488975 5.778112 5.605695 4.247304 2.160475 1.109839 2.179297 2.771486 5.379486 6.278276 6.006629 7.514190 7.297924 7.962322 4.537161 4.684104 6.578766 6.266525 5.877312 6.436838 2.517184 2.446033 1.777151 0.000000 9.471838 10.600213 3.436080 5.210607 3.582637 5.079983 5.431442 4.608935 2.808145 2.182236 1.110182 2.182892 6.509550 7.090146 7.512663 8.455920 8.817926 9.230668 3.109705 3.660892 5.533054 5.741620 5.524330 6.478383 2.607221 3.804916 3.100911 2.555023 0.000000 7.901795 9.339596 2.853545 4.316449 3.044882 4.243149 4.271225 3.647519 2.871961 2.180493 1.108454 2.177388 5.438846 5.733854 6.630408 7.073820 7.821860 8.008864 2.375757 3.644867 4.601790 5.137619 4.092864 5.345512 3.233652 3.869679 2.520243 3.094117 1.778539 0.000000 8.343424 9.585145 4.790079 5.339429 5.445527 6.552919 6.175230 5.257603 4.296206 2.823994 2.196836 1.106147 6.200940 6.452746 7.166748 7.575691 8.199486 8.377837 4.904128 6.031734 6.983349 7.429802 5.865439 7.126344 4.829603 4.932970 2.639634 3.107782 3.108351 2.545688 0.000000 9.625320 11.083309 5.250393 6.439092 5.476154 6.738976 6.750339 6.034795 4.797279 3.533492 2.204982 1.105470 7.466819 7.713071 8.534734 8.932064 9.655667 9.829800 4.710674 5.869193 6.995805 7.624544 6.447044 7.807237 4.970230 5.669285 3.840505 3.798394 2.536439 2.521845 1.787685 0.000000 9.856725 10.835449 5.167623 6.100955 5.767334 7.128666 7.036670 5.976863 4.265250 2.838080 2.197817 1.106354 7.175428 7.698114 8.009160 8.895831 9.174061 9.570580 5.298737 6.044059 7.631808 7.865998 6.947742 8.021620 4.442442 4.897489 3.214661 2.587015 2.543542 3.104345 1.784950 1.787449 0.000000 2.906740 4.596172 4.151719 2.783690 4.817617 4.295409 2.780947 2.918753 5.118533 5.273578 5.786417 6.528813 2.197949 1.093234 3.450693 2.159966 3.923032 3.423633 5.019697 5.855657 4.726184 4.939613 2.320354 2.780273 6.103574 5.183701 4.513617 6.198368 6.640098 5.129315 5.991141 7.118783 7.338642 0.000000 5.723407 4.601176 4.703041 2.611528 5.996582 5.903980 4.810325 3.799766 4.776554 5.361792 6.739395 7.616034 2.169266 3.435316 1.093426 3.906043 2.178375 3.428757 6.749679 6.512638 6.895592 5.885598 5.393223 4.564133 5.651444 3.924925 4.783257 5.670903 7.385013 6.751732 7.275433 8.602651 7.886700 4.349148 0.000000 4.957587 2.637897 6.904938 4.610685 8.085620 7.678698 6.353636 5.747576 7.178760 7.596870 8.871128 9.579609 3.468048 3.924453 2.187324 3.424367 1.094137 2.160632 8.769903 8.731965 8.518941 7.674819 6.707029 5.811617 8.114975 6.412793 6.825141 7.949656 9.643041 8.754014 9.033277 10.526538 9.917802 5.016648 2.536421 0.000000 0.5911131 0.1582972 0.1540920 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= 216 217 218 218 218 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 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= 11026 NPrTT= 55046 LenC2= 9586 LenP2D= 30474. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 5.43D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 216 216 216 216 217 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1212.25875299411 -1212.30236115417 -0.043608160056 -1212.47627861415 -0.173917459984 -1211.77252072023 0.703757893928 -1212.53220300158 -0.759682281359 -1212.60329964673 -0.071096645150 -1212.60600585274 -0.002706206002 -1212.60611859934 -0.000112746603 -1212.60618091711 -0.000062317770 -1212.60618417037 -0.000003253264 -1212.60625798661 -0.000073816238 -1212.60625822661 -0.000000239995 -1212.60625817769 0.000000048914 -1212.60625835846 -0.000000180772 -1212.60625836750 -0.000000009032 -1212.60625836868 -0.000000001184 -1212.60625836884 -0.000000000164 -1212.60625836892 -0.000000000072 -1212.60625837 18 1.208187801461e+03 -5.644061095390e+03 1.825144736703e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399638. IVT= 171838 IEndB= 171838 NGot= 939524096 MDV= 621819659 LenX= 621819659 LenY= 621769042 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.07144449e+00 8.46885349e-01 6.10065319e-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 17 9 7 7 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 1 1 1 1 0.016674449 -0.035161189 0.029573582 0.058822094 -0.011830071 -0.000948546 0.003099687 -0.018132241 0.018100774 0.002099793 0.000118904 -0.003965676 -0.008627091 0.006267678 -0.006303703 -0.001802541 0.005944995 0.008686930 0.009101376 0.000134577 0.003994646 -0.010288041 0.007496234 -0.008856586 0.011820933 0.013464899 -0.016556251 0.002225707 -0.001959121 -0.000757196 -0.002123324 0.000285333 0.004218812 -0.004102185 -0.003242976 0.002477845 -0.019091534 0.002753334 -0.002103237 -0.003163547 0.002097696 -0.000880488 -0.004735566 0.004502920 -0.004150962 -0.012395246 0.022292166 -0.017663936 0.003557306 0.001852967 -0.001190983 -0.038213646 0.012175012 -0.003437190 0.007219251 0.008261435 -0.001116427 -0.000880835 -0.002292166 0.001993315 -0.000777513 -0.000362432 -0.000554624 -0.000175990 -0.000583673 -0.000783787 -0.000020126 0.000615172 -0.002145136 0.000334765 -0.001537583 -0.001764830 0.001669209 -0.002042684 0.001047151 -0.003078003 -0.000017722 0.008214295 0.000006760 0.002187835 0.000236252 -0.002053192 0.000714748 -0.000430321 -0.000254987 0.000888672 -0.000984590 -0.003477090 -0.007129151 -0.005060485 0.005543411 -0.001912430 0.002892696 -0.005388449 -0.001549684 0.003821105 -0.000725439 -0.002389833 -0.006022051 -0.002315531 -0.002191430 0.001547648 -0.002094303 0.000513686 -0.000897529 0.003609439 -0.000233876 -0.000230517 0.058822094 0.010313148 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1212.62999191358 -1212.63002294627 -0.000031032689 -1212.63035226550 -0.000329319226 -1212.63034436617 0.000007899332 -1212.63035307818 -0.000008712017 -1212.63035330231 -0.000000224124 -1212.63035337282 -0.000000070519 -1212.63035337650 -0.000000003680 -1212.63035337664 -0.000000000136 -1212.63035337669 -0.000000000051 -1212.63035338 10 1.207542457220e+03 -5.611690461993e+03 1.809367548012e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399638. IVT= 171838 IEndB= 171838 NGot= 939524096 MDV= 621819659 LenX= 621819659 LenY= 621769042 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 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 -100.701242 -24.269295 -14.033172 -13.979463 -9.986357 -9.980294 -9.967022 -9.949248 -9.946261 -9.933862 -9.920160 -9.920074 -9.916705 -9.914892 -9.906862 -9.897237 -9.894375 -9.885287 -9.180071 -7.006161 -6.992008 -6.991534 -1.098371 -0.903107 -0.834840 -0.801400 -0.755231 -0.745262 -0.709284 -0.687779 -0.673046 -0.654798 -0.643694 -0.586304 -0.570183 -0.565549 -0.541621 -0.529774 -0.491111 -0.474965 -0.471437 -0.457551 -0.443613 -0.426172 -0.412653 -0.403334 -0.396387 -0.390743 -0.390491 -0.385071 -0.378938 -0.372951 -0.365045 -0.359184 -0.349369 -0.340535 -0.337956 -0.328187 -0.326082 -0.319172 -0.307303 -0.304166 -0.297287 -0.287808 -0.285733 -0.273805 -0.265897 -0.240339 -0.221707 -0.201589 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0.51110 0.25457 0.51195 0.29741 0.51406 0.30077 0.51557 0.28473 0.51029 0.27454 0.51111 0.27401 0.51054 0.28036 0.51257 0.23398 0.51270 0.23092 0.50943 0.23625 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 Cl F N N 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 H H H H -0.037180 -0.189797 -0.158833 -0.097069 -0.358427 -0.466837 -0.501619 0.150381 -0.393076 -0.348732 -0.335919 -0.688244 0.284245 -0.307956 -0.378840 -0.287678 -0.319412 0.372085 0.220489 0.227134 0.230988 0.236564 0.229283 0.267827 0.194806 0.242666 0.234329 0.190643 0.185174 0.199697 0.215178 0.214880 0.209105 0.253457 0.256376 0.254313 0.00000 -2.54120843e+00 1.09032520e+00 4.52983474e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.4591 2.7713 1.1514 7.1222 -124.7178 -113.2291 -107.3927 2.2823 -6.2555 1.8146 -9.6046 1.8841 7.7205 2.2823 -6.2555 1.8146 -161.3473 38.7529 -53.1086 -20.6403 49.5770 -32.2162 -7.2647 20.2497 -10.1829 -6.6166 -7471.1627 -1315.9343 -1206.7902 279.7547 -48.6713 173.2601 -62.2397 -72.3637 -88.1442 -1394.0330 -1316.3624 -421.8695 -27.8625 -19.6112 73.4999 0 -1212.6303534 8.379E-9 1.948E-5 -7.1407894,1.4007714,5.740018,1.6968526,-4.6508442,1.3490741 C01 [X(C14H18Cl1F1N2)] -2.5412084 1.0903252 0.4529835 @ -0.000003196 -0.000003409 -0.000016990 -0.000000941 -0.000000765 -0.000009656 -0.000026384 0.000019321 -0.000009282 0.000044800 0.000030912 -0.000031970 0.000011324 0.000046728 -0.000031860 0.000008055 -0.000066880 0.000047180 0.000023959 0.000065889 -0.000032488 -0.000025993 -0.000004780 0.000011265 0.000032723 -0.000018302 0.000028097 -0.000018900 0.000047858 -0.000004863 -0.000012600 0.000008572 0.000005381 -0.000006767 -0.000007654 0.000002207 -0.000039029 -0.000037219 -0.000013044 0.000017903 -0.000005280 0.000020155 0.000016191 -0.000003911 0.000001341 0.000002873 0.000008904 -0.000028226 -0.000011541 0.000002123 -0.000011893 -0.000025917 -0.000011633 0.000020944 0.000001039 -0.000010913 0.000043266 0.000010367 -0.000019992 -0.000008030 0.000012471 -0.000019316 -0.000004214 -0.000002351 0.000017377 -0.000001487 -0.000009427 -0.000023485 0.000033904 -0.000015742 -0.000013213 -0.000005850 -0.000003707 0.000007769 0.000005779 0.000003877 0.000000007 0.000005304 0.000003853 -0.000006550 -0.000012929 0.000004209 -0.000010617 0.000007626 0.000007109 -0.000001021 0.000000644 0.000000934 -0.000004712 0.000000389 -0.000007797 0.000010266 -0.000001389 0.000001186 0.000003820 -0.000008900 0.000001677 0.000005646 0.000006853 0.000008048 -0.000005680 -0.000005866 -0.000000330 0.000001179 -0.000000519 -0.000001977 -0.000001038 -0.000000878 250.61460319999986 AuxInfo=1/0/N:12,11,10,6,7,15,17,9,5,14,13,16,18,8,1,2,4,3/CRV:6.3,7.3,10.3,11.3,12.3,13.3,14.3,17.2/rA:36ClFNN2CCCC3CCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s6;s3s4s7;s3;s9;s10;s11;s4;s13;s13;s1s14;s15;s2s16s17;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s12;s12;s12;s14;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000213779 EM64L-G09RevD.01 26-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C14H18ClFN2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 250.61460319999986 0 1 AuxInfo=1/0/N:12,11,10,6,7,15,17,9,5,14,13,16,18,8,1,2,4,3/CRV:6.3,7.3,10.3,11.3,12.3,13.3,14.3,17.2/rA:36ClFNN2CCCC3CCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s6;s3s4s7;s3;s9;s10;s11;s4;s13;s13;s1s14;s15;s2s16s17;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s12;s12;s12;s14;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15883.inp" -scrdir="/scratch/" chk=000213779-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 000213779 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 35 19 14 14 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 1 1 1 1 34.9688527 18.9984033 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 3 1 2 2 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 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| 0.000213 0.000055 0.109195 0.028660 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.472320e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1382.1500736173 224 516 224 71 71 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 0 250.61460319999986 AuxInfo=1/0/N:12,11,10,6,7,15,17,9,5,14,13,16,18,8,1,2,4,3/CRV:6.3,7.3,10.3,11.3,12.3,13.3,14.3,17.2/rA:36ClFNN2CCCC3CCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s6;s3s4s7;s3;s9;s10;s11;s4;s13;s13;s1s14;s15;s2s16s17;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s12;s12;s12;s14;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.041350 0.000000 7.017113 7.880430 0.000000 5.299662 5.648234 2.351875 0.000000 7.646729 8.844451 1.478737 3.632211 0.000000 6.876498 8.175034 2.374807 3.701007 1.552261 0.000000 5.384425 6.679926 2.362770 2.602374 2.441239 1.551970 0.000000 5.708491 6.541006 1.385466 1.317526 2.392880 2.425992 1.537611 0.000000 7.928044 8.480798 1.471999 2.860568 2.605421 3.786354 3.785051 2.508019 0.000000 8.007162 8.724265 2.538162 3.445846 3.559576 4.800410 4.594109 3.322974 1.548345 0.000000 8.550040 9.708071 3.143379 4.534973 3.589401 4.945416 4.982020 4.075277 2.601940 1.545109 0.000000 9.071260 10.291223 4.585618 5.583570 5.078433 6.357917 6.239167 5.328418 3.967880 2.567601 1.544155 0.000000 4.134141 4.245239 3.673573 1.406246 4.800975 4.520436 3.131501 2.411311 4.260014 4.695785 5.739886 6.627327 0.000000 2.795679 3.724984 4.397878 2.505773 5.272334 4.760426 3.214945 3.063556 5.215827 5.469920 6.239872 7.002921 1.430303 0.000000 4.630293 3.711221 4.725570 2.424833 5.939958 5.674068 4.384170 3.592081 5.053159 5.535445 6.773971 7.608443 1.427738 2.450972 0.000000 1.817606 2.438496 5.786779 3.771722 6.643433 6.008474 4.465085 4.436204 6.560848 6.771959 7.569182 8.223632 2.460208 1.405846 2.812831 0.000000 4.113665 2.426496 6.042924 3.726377 7.185161 6.753295 5.367443 4.819672 6.438535 6.832586 8.020599 8.751469 2.469466 2.830580 1.406918 2.441582 0.000000 2.797291 1.404518 6.482615 4.244189 7.480969 6.889986 5.393970 5.153284 7.081399 7.364419 8.364238 9.021697 2.840735 2.441100 2.431839 1.406694 1.407306 0.000000 7.846691 9.335806 2.146632 4.233879 1.109744 2.217308 2.980921 3.029452 3.055907 3.558946 3.122951 4.496502 5.363800 5.648674 6.609222 7.022957 7.816578 7.989104 0.000000 8.668225 9.696134 2.132644 4.369285 1.105799 2.225708 3.373592 3.233438 2.809937 3.936373 3.968886 5.496117 5.605962 6.224999 6.609324 7.585221 7.904184 8.325182 1.789242 0.000000 7.141459 8.754657 3.311520 4.648081 2.218245 1.102284 2.226115 3.371738 4.700371 5.561155 5.442868 6.776581 5.351935 5.353159 6.570608 6.530320 7.556871 7.532832 2.439174 2.805451 0.000000 7.367184 8.361211 2.875635 4.042770 2.188513 1.104164 2.189562 2.914158 4.144931 5.391658 5.709761 7.186360 4.815788 5.217860 5.771718 6.384582 6.842221 7.102960 3.076874 2.407913 1.787502 0.000000 4.899182 6.659218 2.956494 3.095274 2.943823 2.202405 1.106769 2.179485 4.320855 4.802270 4.958303 6.041317 3.431842 3.093882 4.806828 4.294580 5.653047 5.436181 3.091880 3.997425 2.440393 3.073721 0.000000 4.951730 6.050162 3.240324 2.876014 3.391650 2.237905 1.102417 2.195239 4.583975 5.482749 6.015690 7.254026 2.984768 2.980412 4.056137 4.015402 4.865059 4.841120 4.035509 4.187992 2.810416 2.440111 1.779927 0.000000 8.944119 9.502635 2.094781 3.868870 2.683043 4.036087 4.420922 3.355117 1.107535 2.191790 2.852475 4.262237 5.272753 6.236605 6.016145 7.590828 7.416084 8.101799 3.122698 2.445897 4.880956 4.260539 5.019555 5.231566 0.000000 7.827869 7.981797 2.084800 2.554737 3.391252 4.300738 4.087195 2.652513 1.106213 2.172735 3.534337 4.736599 3.870265 5.046063 4.383205 6.294159 5.784615 6.603834 4.023200 3.553021 5.322678 4.470743 4.749155 4.672624 1.798474 0.000000 7.110842 7.814379 2.790352 2.925331 3.986157 4.968783 4.412170 3.099766 2.169496 1.106604 2.188152 2.833017 3.979156 4.663805 4.826888 5.896439 6.035011 6.488937 3.998260 4.582674 5.733229 5.622099 4.495059 5.216844 3.092290 2.480166 0.000000 8.832923 9.294569 3.456589 4.173175 4.488975 5.778113 5.605695 4.247304 2.160476 1.109839 2.179297 2.771485 5.379486 6.278276 6.006629 7.514189 7.297924 7.962322 4.537161 4.684104 6.578766 6.266525 5.877312 6.436838 2.517185 2.446033 1.777151 0.000000 9.471839 10.600213 3.436081 5.210607 3.582637 5.079984 5.431442 4.608936 2.808146 2.182236 1.110182 2.182891 6.509551 7.090147 7.512663 8.455920 8.817926 9.230668 3.109705 3.660893 5.533054 5.741620 5.524331 6.478384 2.607222 3.804917 3.100911 2.555023 0.000000 7.901796 9.339597 2.853545 4.316449 3.044882 4.243149 4.271225 3.647519 2.871961 2.180494 1.108454 2.177388 5.438846 5.733854 6.630408 7.073820 7.821860 8.008865 2.375757 3.644866 4.601790 5.137618 4.092865 5.345512 3.233652 3.869679 2.520243 3.094117 1.778538 0.000000 8.343424 9.585145 4.790079 5.339428 5.445526 6.552919 6.175230 5.257603 4.296206 2.823995 2.196837 1.106148 6.200940 6.452745 7.166747 7.575690 8.199486 8.377837 4.904128 6.031734 6.983349 7.429802 5.865439 7.126344 4.829603 4.932970 2.639634 3.107782 3.108351 2.545689 0.000000 9.625320 11.083309 5.250393 6.439093 5.476154 6.738976 6.750339 6.034795 4.797280 3.533492 2.204982 1.105471 7.466819 7.713072 8.534734 8.932064 9.655667 9.829800 4.710674 5.869193 6.995805 7.624544 6.447045 7.807237 4.970230 5.669285 3.840505 3.798395 2.536439 2.521845 1.787686 0.000000 9.856725 10.835450 5.167624 6.100955 5.767334 7.128666 7.036671 5.976863 4.265250 2.838080 2.197817 1.106354 7.175428 7.698115 8.009160 8.895831 9.174061 9.570580 5.298736 6.044059 7.631808 7.865997 6.947742 8.021620 4.442442 4.897490 3.214661 2.587015 2.543542 3.104345 1.784951 1.787449 0.000000 2.906740 4.596173 4.151719 2.783690 4.817616 4.295408 2.780947 2.918752 5.118532 5.273578 5.786417 6.528813 2.197949 1.093234 3.450694 2.159967 3.923032 3.423633 5.019697 5.855657 4.726184 4.939612 2.320353 2.780273 6.103574 5.183700 4.513617 6.198369 6.640098 5.129315 5.991140 7.118783 7.338642 0.000000 5.723407 4.601176 4.703041 2.611529 5.996582 5.903980 4.810325 3.799766 4.776554 5.361792 6.739395 7.616034 2.169266 3.435316 1.093425 3.906042 2.178374 3.428756 6.749679 6.512638 6.895592 5.885598 5.393223 4.564133 5.651444 3.924925 4.783257 5.670904 7.385014 6.751733 7.275433 8.602652 7.886700 4.349148 0.000000 4.957587 2.637897 6.904938 4.610685 8.085620 7.678698 6.353637 5.747576 7.178760 7.596871 8.871128 9.579609 3.468048 3.924453 2.187325 3.424367 1.094137 2.160632 8.769903 8.731965 8.518941 7.674819 6.707029 5.811617 8.114975 6.412793 6.825141 7.949656 9.643042 8.754014 9.033277 10.526539 9.917802 5.016649 2.536421 0.000000 C14H18ClFN2 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 0 250.61460319999986 AuxInfo=1/0/N:12,11,10,6,7,15,17,9,5,14,13,16,18,8,1,2,4,3/CRV:6.3,7.3,10.3,11.3,12.3,13.3,14.3,17.2/rA:36ClFNN2CCCC3CCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s6;s3s4s7;s3;s9;s10;s11;s4;s13;s13;s1s14;s15;s2s16s17;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s12;s12;s12;s14;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5911131 0.1582971 0.1540920 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= 11026 NPrTT= 55046 LenC2= 9586 LenP2D= 30474. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 5.43D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 217 217 217 217 217 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1212.29907847647 -1212.26446438232 0.034614094146 -1212.45975883955 -0.195294457227 -1212.02926832564 0.430490513910 -1212.59020324097 -0.560934915333 -1212.62522138849 -0.035018147519 -1212.62992840940 -0.004707020908 -1212.63016237309 -0.000233963688 -1212.63019551045 -0.000033137368 -1212.63020073256 -0.000005222109 -1212.63030902622 -0.000108293656 -1212.63030927457 -0.000000248356 -1212.63030920128 0.000000073294 -1212.63030937934 -0.000000178056 -1212.63030939980 -0.000000020460 -1212.63030940034 -0.000000000542 -1212.63030940045 -0.000000000108 -1212.63030940048 -0.000000000033 -1212.63030940 18 1.207542577898e+03 -5.611690742106e+03 1.809367781190e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=323400010. IVT= 172210 IEndB= 172210 NGot= 402653184 MDV= 84948375 LenX= 84948375 LenY= 84897758 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 402652596 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=323238453. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.09D-14 1.00D-09 XBig12= 5.64D+02 1.75D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.09D-14 1.00D-09 XBig12= 1.37D+02 2.31D+00. 108 vectors produced by pass 2 Test12= 1.09D-14 1.00D-09 XBig12= 6.59D-01 1.56D-01. 108 vectors produced by pass 3 Test12= 1.09D-14 1.00D-09 XBig12= 8.44D-04 3.60D-03. 65 vectors produced by pass 4 Test12= 1.09D-14 1.00D-09 XBig12= 9.42D-08 2.29D-05. 9 vectors produced by pass 5 Test12= 1.09D-14 1.00D-09 XBig12= 5.45D-12 2.04D-07. 2 vectors produced by pass 6 Test12= 1.09D-14 1.00D-09 XBig12= 1.99D-15 4.73D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 508 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 186.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 265.423 -18.873 136.519 5.400 18.601 158.992 460.349 -50.035 213.067 18.644 54.777 299.953 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2407.900S 2017-11-26T03:55:08.000+01:00 -100.70124 -24.26930 -14.03316 -13.97945 -9.98635 -9.98028 -9.96702 -9.94925 -9.94625 -9.93386 -9.92016 -9.92007 -9.91670 -9.91489 -9.90686 -9.89724 -9.89437 -9.88529 -9.18007 -7.00616 -6.99201 -6.99153 -1.09837 -0.90310 -0.83484 -0.80140 -0.75523 -0.74526 -0.70928 -0.68778 -0.67304 -0.65480 -0.64369 -0.58630 -0.57018 -0.56555 -0.54162 -0.52977 -0.49111 -0.47496 -0.47144 -0.45755 -0.44361 -0.42617 -0.41265 -0.40333 -0.39639 -0.39074 -0.39049 -0.38507 -0.37894 -0.37295 -0.36504 -0.35918 -0.34937 -0.34054 -0.33795 -0.32819 -0.32608 -0.31917 -0.30730 -0.30417 -0.29728 -0.28781 -0.28573 -0.27380 -0.26589 -0.24033 -0.22170 -0.20158 -0.17346 -0.04830 -0.04392 -0.02208 0.00379 0.06122 0.06697 0.07549 0.07824 0.08385 0.09498 0.09736 0.10339 0.11209 0.12373 0.12620 0.13371 0.13967 0.14138 0.14209 0.15123 0.15635 0.15716 0.16779 0.17539 0.17762 0.18515 0.18779 0.19257 0.19949 0.20966 0.21265 0.21586 0.22214 0.22730 0.24243 0.25156 0.25475 0.26081 0.26820 0.27878 0.28330 0.29022 0.30067 0.30115 0.30489 0.31953 0.32663 0.33189 0.33394 0.34037 0.34481 0.34841 0.35612 0.36388 0.36867 0.37743 0.38251 0.38534 0.38845 0.39488 0.40008 0.40665 0.40909 0.41818 0.42584 0.43849 0.45512 0.46263 0.46402 0.47609 0.49417 0.50613 0.51722 0.53116 0.54744 0.55209 0.56515 0.57293 0.59617 0.60894 0.61449 0.63796 0.64849 0.66627 0.68296 0.70612 0.72056 0.75778 0.77644 0.79290 0.81475 0.84141 0.85202 0.87375 0.89092 0.91130 0.91658 0.91742 0.92998 0.93981 0.95167 0.96410 0.97402 0.97763 0.99245 1.00706 1.01792 1.03725 1.06221 1.07358 1.08473 1.08940 1.10147 1.10997 1.12500 1.13751 1.15012 1.17443 1.18898 1.19686 1.20746 1.22586 1.26810 1.30381 1.31358 1.38530 1.42507 1.44585 1.51175 1.56523 1.94542 5.88059 5.91176 5.91342 8.83001 22.26909 22.43898 22.49156 22.51839 22.53431 22.56225 22.58395 22.60258 22.61666 22.64588 22.65419 22.66929 22.67777 22.76910 31.52089 31.60429 52.99750 217.73419 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 Cl F N N 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 H H H H -0.037147 -0.189793 -0.158865 -0.097183 -0.358723 -0.466741 -0.501519 0.150589 -0.393132 -0.348570 -0.335927 -0.688322 0.284419 -0.307869 -0.378939 -0.287795 -0.319395 0.372104 0.220573 0.227193 0.230971 0.236539 0.229207 0.267792 0.194826 0.242672 0.234261 0.190606 0.185166 0.199697 0.215190 0.214907 0.209123 0.253393 0.256391 0.254300 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 Cl F N N C C C C C C C C C C C C C C -0.037147 -0.189793 -0.158865 -0.097183 0.089043 0.000768 -0.004520 0.150589 0.044367 0.076298 0.048936 -0.049102 0.284419 -0.054476 -0.122548 -0.287795 -0.065095 0.372104 0.00000 -2.61725253e+00 9.62221691e-01 -2.76588385e-01 2.65422847e+02 -1.88727415e+01 1.36519089e+02 5.40004085e+00 1.86009686e+01 1.58992184e+02 -6.5868 -2.9831 -0.0014 -0.0011 -0.0003 3.7552 16.1708 22.0257 52.6239 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 15.7435 22.0018 52.5756 65.3400 74.7930 80.4188 122.2377 131.9174 154.1278 164.8844 192.8027 203.2902 215.4147 237.2907 266.0874 285.6093 318.4744 349.0471 399.6996 403.0859 437.5293 469.8044 482.4752 525.2532 547.5879 582.0548 605.3466 625.0587 670.4915 688.4093 714.9924 747.4723 770.4889 810.2708 811.3290 838.5464 855.2681 863.6211 878.5619 903.9695 923.2393 939.1960 941.5799 981.1187 1015.3017 1016.3244 1038.6017 1064.2094 1073.2839 1114.4308 1121.2591 1126.9937 1157.0843 1175.6738 1195.3756 1204.6776 1218.6165 1232.7135 1239.9345 1252.0421 1280.3378 1282.0519 1286.9648 1300.4492 1314.2029 1328.6390 1338.8132 1343.7653 1365.1977 1391.9057 1398.9741 1419.9635 1448.3772 1454.2267 1460.8964 1473.5988 1473.9452 1478.6775 1483.4068 1486.4674 1504.3572 1559.7562 1605.1391 1638.1665 2957.0446 2962.5407 2974.4809 2975.1539 2987.6080 2998.7081 3009.2260 3017.6323 3033.1103 3043.1777 3057.1573 3072.6064 3074.1699 3078.0712 3095.3565 3158.6981 3170.1834 3179.7379 4.7794 4.8669 3.3128 3.6449 4.1238 2.1655 3.1651 2.9813 4.1864 3.4758 2.3338 5.5780 6.6452 1.1396 2.5687 5.5591 4.1094 7.3044 3.0560 7.2095 3.1987 4.1482 3.3121 3.6942 4.2497 4.3168 2.9830 4.1489 4.1616 3.5718 3.6873 1.2517 4.2997 1.4500 1.8698 1.5795 1.7318 2.5651 1.5878 2.2233 1.7464 1.3487 1.8804 2.1701 2.5266 2.5673 2.6499 2.2311 1.7631 2.1931 1.2765 1.6121 1.3898 2.4667 1.4696 2.2377 1.2915 1.4550 1.6570 1.9259 1.4602 1.3690 1.3465 1.5488 1.3119 1.9435 3.5638 1.4966 1.3470 1.2108 5.3348 2.1783 1.1925 1.1501 1.0786 1.0677 1.1227 1.0422 2.2548 1.0803 1.2446 7.9699 7.7332 9.2392 1.0637 1.0607 1.0577 1.0414 1.0599 1.0659 1.0966 1.0731 1.0872 1.1008 1.1032 1.1006 1.0996 1.0971 1.1046 1.0881 1.0915 1.0973 0.0007 0.0014 0.0054 0.0092 0.0136 0.0083 0.0279 0.0306 0.0586 0.0557 0.0511 0.1358 0.1817 0.0378 0.1072 0.2672 0.2456 0.5243 0.2877 0.6902 0.3608 0.5394 0.4543 0.6005 0.7508 0.8617 0.6440 0.9551 1.1023 0.9973 1.1106 0.4120 1.5039 0.5609 0.7252 0.6544 0.7464 1.1272 0.7221 1.0704 0.8770 0.7009 0.9822 1.2308 1.5346 1.5624 1.6841 1.4888 1.1966 1.6048 0.9456 1.2064 1.0963 2.0089 1.2373 1.9134 1.1300 1.3027 1.5010 1.7788 1.4103 1.3258 1.3140 1.5432 1.3350 2.0214 3.7636 1.5922 1.4792 1.3821 6.1516 2.5877 1.4739 1.4330 1.3563 1.3660 1.4370 1.3426 2.9233 1.4064 1.6596 11.4240 11.7392 14.6083 5.4802 5.4848 5.5134 5.4312 5.5741 5.6470 5.8507 5.7575 5.8929 6.0065 6.0749 6.1218 6.1225 6.1240 6.2355 6.3966 6.4631 6.5369 0.1637 0.0445 0.2376 1.5263 0.4550 0.5413 1.0631 0.3233 1.4203 1.1397 3.2909 0.7273 0.9209 0.1779 0.9516 2.3890 1.8419 0.3410 0.5413 4.3605 5.8588 5.7277 4.1989 4.4577 16.8247 2.9319 8.0165 9.3972 10.4295 8.1633 42.0121 4.4558 20.5286 32.3198 3.1056 38.5812 6.2822 17.1992 7.7254 6.8571 14.6539 0.6429 13.2213 3.5086 20.2564 10.9822 5.3950 8.0020 0.2658 3.2009 8.9411 3.8794 1.6035 108.1713 13.5126 28.5443 11.3241 13.5789 5.1770 19.2447 1.8549 67.1027 57.9435 63.7817 4.3195 18.3148 4.1783 25.7069 16.5658 10.1869 0.9960 153.4058 50.3637 14.5315 2.8495 3.4004 24.0026 11.4260 84.1274 17.9739 27.3205 29.2880 132.8307 941.7904 58.8629 60.5958 23.8203 55.9768 54.7216 17.1247 10.0032 15.7069 52.2845 21.3488 29.7267 84.6285 51.9462 8.2377 34.4789 4.8914 4.3210 3.8143 17 9 7 7 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 1 1 1 1 0.10 0.13 -0.07 0.03 -0.01 -0.04 0.02 -0.03 0.06 0.02 -0.02 0.06 0.02 -0.03 0.06 0.01 -0.03 0.08 0.01 -0.03 0.08 0.02 -0.03 0.07 0.03 -0.01 0.02 -0.06 0.00 0.00 -0.21 -0.01 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