Gaussian 09 GINC-KIMIK2022 CBGUSER 000290142 EM64L-G09RevD.01 12-Apr-2018 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 432.32019999999983 0 1 AuxInfo=1/0/N:20,21,18,19,13,16,10,22,17,15,14,11,9,12,7,6,5,2,1,3,4,8/E:(1,2)(3,4)(20,21)/CRV:1.3,2.3,3.3,4.3,8.3,9.3,10.3,11.3/rA:31ClClClClClClClOCCCCCC3C3CC3C3C3C3C3C3HHHHHHHHH/rB:;;;;;;;s1;s9;s2;s3s4s9s11;s10s11;s5s9;s6s11s14;s8s10;s8;s17;s17;s18;s19;s7s20s21;s10;s13;s13;s16;s16;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15682.inp" -scrdir="/scratch/" chk=000290142.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 000290142 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 35 35 35 35 35 35 35 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 5 6 7 8 8 9 9 9 10 10 10 11 11 11 13 13 14 16 16 17 17 18 18 19 19 20 20 21 21 9 11 12 12 14 15 22 16 17 10 12 14 13 16 23 12 13 15 24 25 15 26 27 18 19 20 28 21 29 22 30 22 31 1.7288 1.734 1.7436 1.7464 1.6711 1.671 1.7242 1.4589 1.3765 1.5693 1.5827 1.533 1.5561 1.527 1.1215 1.5823 1.5548 1.532 1.1026 1.1058 1.3533 1.1041 1.1044 1.3998 1.4135 1.4004 1.0845 1.3883 1.089 1.3937 1.091 1.4039 1.0913 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 1 1 1 10 10 12 9 9 9 13 13 16 2 2 2 12 12 13 3 3 3 4 4 9 10 10 10 11 11 24 5 5 9 6 6 11 8 8 8 10 10 26 8 8 18 17 17 20 17 17 21 18 18 22 19 19 22 7 7 20 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 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 17 10 12 14 12 14 14 13 16 23 16 23 23 12 13 15 13 15 15 4 9 11 9 11 11 11 24 25 24 25 25 9 15 15 11 14 14 10 26 27 26 27 27 18 19 19 20 28 28 21 29 29 22 30 30 22 31 31 20 21 21 118.1898 113.2748 118.4454 115.4167 100.5104 108.2691 99.0381 102.9464 113.0451 108.6907 113.483 110.945 107.6552 117.9271 113.6982 115.3795 101.2692 99.2679 107.4091 108.4639 113.7604 113.8262 114.412 113.8773 91.9413 103.6738 113.3729 111.533 111.0876 111.1968 106.1047 122.0438 130.3274 107.6209 122.1104 130.4777 107.4029 102.0224 109.3105 108.5901 113.807 112.1525 110.5047 125.5857 112.2771 122.1353 118.4885 121.9745 119.537 118.7744 119.3878 121.8375 119.4073 120.0821 120.5106 119.1404 120.6196 120.2399 119.1599 118.7862 122.0539 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 17 16 16 1 1 1 12 12 12 14 14 14 1 1 1 10 10 10 14 14 14 1 1 10 10 12 12 9 9 9 16 16 16 23 23 23 9 9 9 13 13 13 23 23 23 2 2 2 13 13 13 15 15 15 2 2 2 12 12 12 15 15 15 2 2 12 12 13 13 5 5 9 9 8 8 19 19 8 8 18 18 17 17 28 28 17 17 29 29 18 18 30 30 19 19 31 31 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 16 16 16 17 17 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 10 26 27 18 19 13 16 23 13 16 23 13 16 23 3 4 11 3 4 11 3 4 11 5 15 5 15 5 15 11 24 25 11 24 25 11 24 25 8 26 27 8 26 27 8 26 27 3 4 9 3 4 9 3 4 9 10 24 25 10 24 25 10 24 25 6 14 6 14 6 14 6 11 6 11 20 28 20 28 21 29 21 29 22 30 22 30 22 31 22 31 7 21 7 21 7 20 7 20 -175.2945 -54.5017 66.1257 -3.2905 177.2043 165.6061 -71.5657 47.8968 38.2211 161.0493 -79.4882 -65.0465 57.7817 177.2442 61.0758 -64.3621 178.2405 -175.0365 59.5256 -57.8718 -64.4054 170.1567 52.7593 17.7304 -163.1984 -110.4091 68.6622 145.2896 -35.6392 -1.448 119.1184 -121.1861 -123.9828 -3.4164 116.2792 114.6605 -124.7731 -5.0776 74.7531 -42.8606 -169.2307 -168.4856 73.9008 -52.4693 -45.3039 -162.9176 70.7123 -60.9569 64.0796 -178.065 174.3304 -60.6331 57.2223 64.3546 -170.6089 -52.7536 -163.4109 74.4884 -43.4437 -35.894 -157.9947 84.0732 67.6728 -54.4278 -172.36 -18.6369 162.3472 -145.6966 35.2875 109.312 -69.7039 0.3003 179.2044 -178.667 0.2371 -179.4169 0.6312 0.0423 -179.9096 179.4283 -0.7532 -0.0964 179.722 0.0555 -179.9606 -179.9914 -0.0076 0.0512 179.9708 -179.7627 0.157 179.9319 -0.1011 -0.0519 179.915 -179.9866 0.0463 0.0934 -179.8736 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 186 186 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 31 31 31 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= 15931 NPrTT= 75173 LenC2= 12459 LenP2D= 36556. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 6.89D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00203 0.00665 0.00800 0.01006 0.01536 0.01712 0.01969 0.01999 0.02021 0.02078 0.02091 0.02095 0.02112 0.02127 0.02139 0.02171 0.02547 0.03474 0.03686 0.04266 0.04828 0.05220 0.05319 0.05708 0.05786 0.06009 0.06125 0.06709 0.07588 0.07761 0.08155 0.08624 0.10055 0.10529 0.10769 0.11567 0.12209 0.12272 0.13622 0.13867 0.15885 0.15985 0.16001 0.16004 0.18664 0.18826 0.21996 0.22138 0.22459 0.22589 0.23205 0.23865 0.24306 0.24913 0.24991 0.25125 0.25202 0.25782 0.26017 0.27538 0.27675 0.29721 0.30351 0.31577 0.31684 0.31855 0.32474 0.33095 0.33180 0.33242 0.33390 0.34083 0.34659 0.34703 0.34918 0.35472 0.37388 0.37804 0.39524 0.41106 0.41787 0.44848 0.45303 0.46105 0.47645 0.48766 0.51026 RFO step: Lambda=-7.65282382D-08. 1 2 0.00094862 0.00000052 0.00000030 0.00000017 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 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 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 3.46026 3.46716 3.48872 3.51756 3.34921 3.34825 3.44918 2.76629 2.65625 2.99328 2.98103 2.90083 2.98353 2.89166 2.08397 2.96204 2.96030 2.90207 2.08405 2.07991 2.57140 2.09690 2.09968 2.67717 2.67748 2.67363 2.06663 2.66026 2.06664 2.65529 2.06688 2.66667 2.06654 2.05526 2.01980 2.00555 2.02631 1.76196 1.88089 1.73078 1.78410 2.02378 1.87962 1.94637 1.92826 1.89831 2.03810 1.99072 2.02374 1.76997 1.73643 1.87122 1.87711 2.00083 2.00286 1.98152 1.97758 1.61883 1.80417 1.97055 1.94508 1.91478 1.92350 1.90383 2.16937 2.23685 1.87368 2.16659 2.23912 1.87361 1.87878 1.93009 1.91840 1.94693 1.89876 1.89074 2.17375 2.00851 2.10091 2.08671 2.12314 2.07334 2.09525 2.07527 2.11267 2.08343 2.09818 2.10158 2.07819 2.10210 2.10289 2.08212 2.07919 2.12188 -3.12015 -0.98929 1.09753 -0.03025 3.11535 2.82272 -1.33950 0.79087 0.64608 2.76705 -1.38577 -1.15926 0.96171 3.09207 1.01323 -1.15388 3.08840 -3.08369 1.03239 -1.00852 -1.15953 2.95655 0.91565 0.45149 -2.77105 -1.84617 1.21447 2.60960 -0.61294 -0.00970 2.05803 -2.07529 -2.18305 -0.11532 2.03455 1.98670 -2.22876 -0.07888 1.24649 -0.87390 -2.95859 -3.00474 1.15805 -0.92663 -0.87394 -2.99433 1.20417 -1.03039 1.13507 -3.10387 3.07828 -1.03945 1.00480 1.16076 -2.95697 -0.91272 -2.84158 1.33553 -0.76105 -0.63549 -2.74156 1.44504 1.17626 -0.92982 -3.02640 -0.42195 2.80721 -2.62294 0.60621 1.82456 -1.22947 0.01451 3.06375 -3.04203 0.00721 -3.13677 0.00507 0.00061 -3.14074 3.13619 -0.00786 -0.00157 3.13756 0.00085 -3.14109 -3.14099 0.00025 0.00105 3.14069 -3.13802 0.00161 3.14010 -0.00138 -0.00114 3.14057 -3.14105 0.00042 0.00249 -3.13922 0.00000 0.00002 0.00003 -0.00002 0.00006 0.00009 -0.00006 -0.00001 -0.00002 0.00001 0.00001 -0.00002 -0.00003 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 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0.00007 -0.00001 -0.00006 0.00012 -0.00012 0.00000 0.00010 -0.00003 -0.00008 0.00014 0.00006 -0.00020 -0.00106 -0.00106 -0.00114 0.00124 0.00110 -0.00040 -0.00021 -0.00039 -0.00036 -0.00016 -0.00034 -0.00020 0.00000 -0.00018 0.00010 0.00001 0.00006 0.00016 0.00007 0.00012 0.00025 0.00016 0.00021 -0.00022 -0.00067 -0.00050 -0.00095 -0.00038 -0.00083 0.00049 0.00041 0.00038 0.00035 0.00026 0.00024 0.00051 0.00043 0.00040 0.00021 0.00023 0.00024 0.00046 0.00047 0.00048 0.00034 0.00035 0.00036 0.00021 0.00032 0.00024 0.00022 0.00034 0.00026 0.00028 0.00039 0.00032 -0.00032 -0.00032 -0.00020 -0.00047 -0.00047 -0.00035 -0.00040 -0.00040 -0.00028 -0.00018 -0.00086 -0.00017 -0.00085 -0.00004 -0.00072 -0.00015 0.00056 0.00032 0.00104 -0.00012 -0.00007 0.00002 0.00008 0.00014 0.00015 0.00000 0.00002 -0.00003 0.00000 -0.00008 -0.00005 -0.00002 0.00001 -0.00004 0.00000 0.00000 0.00000 -0.00003 -0.00003 0.00002 0.00002 -0.00002 -0.00002 3.46023 3.46724 3.48883 3.51746 3.34932 3.34849 3.44894 2.76624 2.65621 2.99337 2.98116 2.90081 2.98331 2.89170 2.08401 2.96221 2.96021 2.90206 2.08406 2.07993 2.57134 2.09691 2.09970 2.67719 2.67749 2.67357 2.06664 2.66017 2.06666 2.65533 2.06690 2.66673 2.06656 2.05521 2.01991 2.00552 2.02629 1.76187 1.88104 1.73063 1.78423 2.02379 1.87960 1.94644 1.92820 1.89817 2.03800 1.99085 2.02376 1.76981 1.73656 1.87116 1.87722 2.00081 2.00284 1.98147 1.97756 1.61880 1.80417 1.97059 1.94515 1.91468 1.92357 1.90374 2.16933 2.23686 1.87367 2.16659 2.23909 1.87370 1.87887 1.93004 1.91837 1.94691 1.89880 1.89072 2.17380 2.00858 2.10079 2.08675 2.12320 2.07324 2.09531 2.07526 2.11261 2.08355 2.09806 2.10157 2.07829 2.10207 2.10282 2.08226 2.07925 2.12167 -3.12120 -0.99034 1.09639 -0.02901 3.11646 2.82232 -1.33971 0.79048 0.64573 2.76689 -1.38611 -1.15946 0.96171 3.09189 1.01333 -1.15387 3.08847 -3.08354 1.03245 -1.00840 -1.15928 2.95671 0.91586 0.45127 -2.77172 -1.84667 1.21352 2.60922 -0.61377 -0.00921 2.05843 -2.07491 -2.18270 -0.11506 2.03478 1.98721 -2.22833 -0.07848 1.24671 -0.87367 -2.95834 -3.00428 1.15853 -0.92615 -0.87360 -2.99398 1.20453 -1.03018 1.13539 -3.10362 3.07850 -1.03911 1.00506 1.16104 -2.95658 -0.91241 -2.84189 1.33521 -0.76125 -0.63596 -2.74204 1.44469 1.17586 -0.93022 -3.02668 -0.42213 2.80635 -2.62312 0.60536 1.82452 -1.23019 0.01435 3.06431 -3.04170 0.00825 -3.13690 0.00500 0.00063 -3.14066 3.13633 -0.00771 -0.00157 3.13758 0.00082 -3.14109 -3.14107 0.00021 0.00103 3.14070 -3.13806 0.00161 3.14010 -0.00137 -0.00117 3.14054 -3.14103 0.00044 0.00248 -3.13923 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000091 0.000012 0.004023 0.000949 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.783086e-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 1 2 3 4 5 6 7 8 8 9 9 9 10 10 10 11 11 11 13 13 14 16 16 17 17 18 18 19 19 20 20 21 21 9 11 12 12 14 15 22 16 17 10 12 14 13 16 23 12 13 15 24 25 15 26 27 18 19 20 28 21 29 22 30 22 31 1.8311 1.8347 1.8462 1.8614 1.7723 1.7718 1.8252 1.4639 1.4056 1.584 1.5775 1.5351 1.5788 1.5302 1.1028 1.5674 1.5665 1.5357 1.1028 1.1006 1.3607 1.1096 1.1111 1.4167 1.4169 1.4148 1.0936 1.4078 1.0936 1.4051 1.0937 1.4111 1.0936 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 1 1 1 10 10 12 9 9 9 13 13 16 2 2 2 12 12 13 3 3 3 4 4 9 10 10 10 11 11 24 5 5 9 6 6 11 8 8 8 10 10 26 8 8 18 17 17 20 17 17 21 18 18 22 19 19 22 7 7 20 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 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 17 10 12 14 12 14 14 13 16 23 16 23 23 12 13 15 13 15 15 4 9 11 9 11 11 11 24 25 24 25 25 9 15 15 11 14 14 10 26 27 26 27 27 18 19 19 20 28 28 21 29 29 22 30 30 22 31 31 20 21 21 117.758 115.7259 114.9098 116.099 100.953 107.7671 99.1665 102.2213 115.9538 107.6945 111.5187 110.4812 108.765 116.7743 114.06 115.9518 101.4118 99.4903 107.2128 107.5507 114.6389 114.7553 113.533 113.307 92.7519 103.3713 112.9043 111.4449 109.7085 110.2087 109.0815 124.296 128.162 107.3537 124.1366 128.2919 107.3502 107.6464 110.586 109.9164 111.551 108.7907 108.3313 124.5468 115.0792 120.3736 119.5596 121.6469 118.7935 120.0488 118.9041 121.0469 119.3718 120.2167 120.4115 119.0715 120.4414 120.487 119.2965 119.1288 121.5747 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 17 16 16 1 1 1 12 12 12 14 14 14 1 1 1 10 10 10 14 14 14 1 1 10 10 12 12 9 9 9 16 16 16 23 23 23 9 9 9 13 13 13 23 23 23 2 2 2 13 13 13 15 15 15 2 2 2 12 12 12 15 15 15 2 2 12 12 13 13 5 5 9 9 8 8 19 19 8 8 18 18 17 17 28 28 17 17 29 29 18 18 30 30 19 19 31 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 16 16 16 17 17 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 10 26 27 18 19 13 16 23 13 16 23 13 16 23 3 4 11 3 4 11 3 4 11 5 15 5 15 5 15 11 24 25 11 24 25 11 24 25 8 26 27 8 26 27 8 26 27 3 4 9 3 4 9 3 4 9 10 24 25 10 24 25 10 24 25 6 14 6 14 6 14 6 11 6 11 20 28 20 28 21 29 21 29 22 30 22 30 22 31 22 31 7 21 7 21 7 20 7 -178.7714 -56.682 62.8838 -1.7334 178.4966 161.7299 -76.7476 45.3134 37.0178 158.5403 -79.3988 -66.4206 55.1019 177.1628 58.0536 -66.1125 176.9524 -176.6827 59.1513 -57.7838 -66.4361 169.3979 52.4628 25.8683 -158.7695 -105.778 69.5842 149.5191 -35.1188 -0.556 117.9162 -118.9053 -125.0798 -6.6076 116.571 113.8296 -127.6983 -4.5197 71.4187 -50.0709 -169.5144 -172.1589 66.3516 -53.092 -50.0731 -171.5626 68.9938 -59.0368 65.0346 -177.8384 176.3725 -59.5561 57.5709 66.5065 -169.4221 -52.2951 -162.8104 76.5204 -43.605 -36.4109 -157.0801 82.7945 67.3945 -53.2747 -173.4001 -24.1757 160.8412 -150.2837 34.7332 104.5395 -70.4435 0.8312 175.5397 -174.2952 0.4133 -179.7239 0.2905 0.0347 -179.9509 179.6906 -0.4505 -0.0898 179.7691 0.0486 -179.9715 -179.9654 0.0145 0.0603 179.9483 -179.7955 0.0925 179.9144 -0.0788 -0.0655 179.9413 -179.9691 0.0241 0.1429 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 432.32019999999983 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5.543292 6.264010 5.042651 4.738470 5.332353 6.894512 2.117916 3.569919 2.161339 4.092702 4.539531 2.737753 3.960868 4.247118 1.111105 2.772909 2.875796 4.089487 4.230228 5.129976 5.167261 2.537657 2.518095 3.215997 1.800380 0.000000 5.746692 7.348682 7.809259 7.186395 4.843163 6.046007 4.960868 2.796809 5.054062 4.117436 5.844390 6.333307 4.789755 4.915156 5.407909 2.600387 2.197454 1.093612 3.458959 2.165227 3.931546 3.418457 4.651811 4.295111 5.481401 2.334740 2.390167 0.000000 4.251201 8.870887 7.662650 6.873953 5.495937 8.241292 4.981216 2.560810 5.077716 4.776136 7.077084 6.521779 6.300405 5.738703 6.886381 4.021610 2.168267 3.440334 1.093619 3.924506 2.183065 3.431071 4.600979 6.598823 6.802300 4.494654 4.514451 4.354113 0.000000 7.653901 9.816082 10.079958 9.543088 6.589237 8.186627 2.924724 4.669929 7.312848 6.501558 8.300397 8.705100 7.279061 7.109462 7.725039 4.972689 3.440790 2.180730 3.924810 1.093744 3.446814 2.174064 6.916608 6.765133 7.939057 4.701002 4.765740 2.492053 5.018247 0.000000 6.637238 11.027851 9.997371 9.340922 7.105473 9.939709 2.927947 4.557444 7.358034 6.963845 9.236239 8.872680 8.375357 7.727420 8.847773 5.865072 3.441133 3.931643 2.176603 3.446222 1.093563 2.180144 6.910408 8.439146 8.927285 6.090082 6.132663 5.025025 2.525842 4.345848 0.000000 0.3251771 0.0791431 0.0748417 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= 269 269 269 269 269 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 15931 NPrTT= 75173 LenC2= 12334 LenP2D= 35981. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 7.50D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 266 266 266 266 266 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -3832.76431312738 -3832.83676551379 -0.072452386410 -3832.96632767033 -0.129562156534 -3832.99534474112 -0.029017070792 -3833.02684990315 -0.031505162032 -3833.02860731635 -0.001757413202 -3833.02894784338 -0.000340527029 -3833.02897376296 -0.000025919575 -3833.02897714047 -0.000003377512 -3833.02947571959 -0.000498579124 -3833.02948114793 -0.000005428340 -3833.02947857616 0.000002571769 -3833.02948172701 -0.000003150846 -3833.02948179256 -0.000000065550 -3833.02948179412 -0.000000001562 -3833.02948179414 -0.000000000017 -3833.02948179402 0.000000000120 -3833.02948179407 -0.000000000054 -3833.02948179 18 3.822737640604e+03 -1.510192805741e+04 4.434481746756e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281448 IEndB= 281448 NGot= 939524096 MDV= 939346019 LenX= 939346019 LenY= 939259142 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. 1.75785279e-01 -2.75306874e-01 -1.11897932e+00 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 17 17 17 17 17 17 17 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.015202684 0.025028291 0.039329681 0.042964714 -0.002858161 -0.016918924 0.028113338 -0.011666757 0.041589986 0.006666801 0.046724657 -0.016813039 -0.033259551 -0.033812416 0.032554498 0.015571144 -0.054149461 -0.007495005 -0.047115867 -0.007883408 0.004714011 0.006727482 0.001302404 -0.004055009 0.019247824 -0.014511299 -0.030899832 -0.001053118 0.001019745 -0.010134542 -0.034984626 0.007280115 0.014601895 -0.028197262 -0.030092722 -0.019355897 -0.001493882 0.003399066 -0.010054773 0.025182209 0.027735297 -0.027564970 -0.013099762 0.043889447 0.004343888 -0.000801129 0.011015022 0.004802505 -0.001016757 0.011031698 0.007495505 0.002462989 -0.002044292 -0.001630754 0.001365040 -0.001488522 -0.001321075 -0.001419856 -0.005739481 -0.003864856 -0.005545036 0.004447113 0.004505612 0.023682744 0.004564383 -0.001870582 0.001330526 -0.011282650 0.001818715 0.000131453 -0.003136451 0.002006318 0.001331953 -0.000274585 0.003635506 0.003108165 -0.003346473 -0.002506868 0.003070792 -0.002599226 -0.004182966 0.003508659 -0.003520083 -0.003660452 0.001962730 0.001594787 0.000658916 -0.001641086 -0.001380970 -0.000691703 -0.001597946 0.000754930 0.000964209 0.054149461 0.017823763 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -3833.06943318948 -3833.06944325732 -0.000010067833 -3833.06944276021 0.000000497101 -3833.06944340285 -0.000000642634 -3833.06944340931 -0.000000006466 -3833.06944341168 -0.000000002361 -3833.06944341189 -0.000000000210 -3833.06944341181 0.000000000080 -3833.06944341 8 3.821082862329e+03 -1.493160309955e+04 4.350187167168e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281448 IEndB= 281448 NGot= 939524096 MDV= 939346019 LenX= 939346019 LenY= 939259142 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.749440 -100.747711 -100.733325 -100.728227 -100.727892 -100.720856 -100.704506 -18.811451 -10.065354 -10.035378 -10.033014 -10.011093 -10.010347 -9.986581 -9.983641 -9.969914 -9.965355 -9.955811 -9.931602 -9.929902 -9.929482 -9.923871 -9.228147 -9.226400 -9.212134 -9.206956 -9.206712 -9.199689 -9.183511 -7.054431 -7.052692 -7.040135 -7.039197 -7.038468 -7.038433 -7.037397 -7.033736 -7.033087 -7.026281 -7.023896 -7.023750 -7.018427 -7.018422 -7.018366 -7.018183 -7.011355 -7.010969 -7.009301 -6.995468 -6.995253 -0.991057 -0.920155 -0.845096 -0.830613 -0.815148 -0.807262 -0.801797 -0.779131 -0.774923 -0.767354 -0.739835 -0.703469 -0.694779 -0.669310 -0.658818 -0.628512 -0.582657 -0.565481 -0.549917 -0.543821 -0.512640 -0.507156 -0.489843 -0.486684 -0.471199 -0.445750 -0.441110 -0.439583 -0.430563 -0.420630 -0.417169 -0.405446 -0.399646 -0.397803 -0.391088 -0.384016 -0.371718 -0.364851 -0.358666 -0.351905 -0.347451 -0.339033 -0.326637 -0.319933 -0.314555 -0.309032 -0.305794 -0.303329 -0.297511 -0.292914 -0.287691 -0.286575 -0.281238 -0.279040 -0.275194 -0.271064 -0.267224 -0.248354 -0.245923 -0.206368 -0.103674 -0.083890 -0.061911 -0.059255 -0.050882 -0.044153 -0.025306 -0.021244 -0.017647 -0.017282 0.030415 0.048656 0.060299 0.078796 0.083739 0.085880 0.096368 0.109660 0.113152 0.123616 0.126753 0.137175 0.139626 0.146048 0.149032 0.159561 0.174388 0.186919 0.197252 0.210290 0.216597 0.220635 0.226871 0.240723 0.257660 0.269428 0.275490 0.285385 0.290349 0.292324 0.298669 0.309689 0.318083 0.326529 0.331886 0.340773 0.346358 0.351285 0.356219 0.359207 0.366492 0.372430 0.376696 0.378525 0.384750 0.393270 0.399725 0.405942 0.409451 0.419076 0.421992 0.431303 0.440032 0.443333 0.450778 0.460199 0.473301 0.484207 0.497379 0.508040 0.510209 0.518169 0.539473 0.558881 0.586314 0.592053 0.597925 0.600382 0.611578 0.615942 0.625000 0.628163 0.638029 0.654828 0.661137 0.665559 0.681432 0.685665 0.691096 0.697661 0.704263 0.708537 0.720622 0.736003 0.744541 0.750216 0.765959 0.774895 0.782080 0.815576 0.818524 0.830614 0.867097 0.875519 0.888257 0.913422 0.928771 0.938905 0.941496 0.955505 0.973612 0.985838 0.991698 1.000824 1.013659 1.025194 1.040846 1.066921 1.085668 1.096747 1.130428 1.149786 1.161780 1.168385 1.194711 1.226759 1.239232 1.261973 1.280543 1.330046 1.378042 1.441666 1.482033 1.798847 5.808872 5.827648 5.837677 5.844899 5.847321 5.859290 5.867054 5.869965 5.873334 5.873638 5.885733 5.886582 5.899490 5.904303 5.908117 5.911471 5.911799 5.922006 5.934590 5.940640 5.945841 8.682384 8.712353 8.771118 8.802889 8.900136 8.925981 8.939649 22.252226 22.330264 22.463237 22.491734 22.502466 22.544496 22.551373 22.581272 22.603926 22.610849 22.642345 22.666615 22.673445 22.753925 41.549727 217.568515 217.599649 217.670343 217.704468 217.825482 217.854520 217.872085 137.016811 137.016789 137.016824 137.016848 137.016825 137.016811 137.016907 29.115679 15.959331 15.958670 15.958764 15.954214 15.955265 15.957577 15.957020 15.956641 15.956852 15.956347 15.954917 15.955136 15.954966 15.954592 21.398665 21.398724 21.398347 21.398435 21.398467 21.398449 21.398101 20.478720 20.478739 20.498087 20.498994 20.478739 20.498035 20.499112 20.478249 20.478668 20.478343 20.497616 20.498133 20.498182 20.497998 20.498474 20.498223 20.497963 20.498499 20.479074 20.497632 20.497518 2.515358 1.541910 2.468934 2.519790 1.873665 2.530401 2.867269 2.708205 2.940464 2.372249 2.071521 1.668265 2.018573 2.268379 2.240951 1.992062 1.528710 1.598949 1.726329 1.773976 1.622657 1.578787 1.679364 1.725923 1.466378 1.604320 1.638140 1.499428 1.971159 1.761321 1.418777 1.559058 1.504351 1.860007 1.878264 1.637494 1.679492 1.196453 1.839931 1.674720 1.652887 1.550532 2.247525 1.688944 2.202411 2.288473 2.280287 2.250899 2.359453 2.401500 2.442449 2.409902 2.529554 2.467063 2.294784 2.383914 2.180607 1.156805 2.121953 1.871532 2.816364 1.848962 2.742062 1.468570 2.684708 1.702749 2.792800 2.787306 2.857163 2.864967 2.068050 1.560077 1.698091 1.502861 1.781082 1.452587 1.467437 1.701415 1.524943 1.542502 1.701147 1.390785 1.460433 1.746849 1.514582 1.780373 1.786499 1.707982 1.030075 1.647778 1.494437 1.780285 1.735602 1.523414 1.518287 1.730476 1.889260 1.660205 1.671003 1.744673 1.759396 1.794054 1.457443 2.264817 2.012938 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4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 6 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 7 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 8 O 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|7 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|8 O 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 0.74385 1.22399 0.97512 1.00942 1.09701 0.91414 1.80060 1.79598 1.79047 0.22726 0.22770 0.22826 0.89887 0.83935 0.76798 0.88780 0.80085 0.68744 0.74385 1.22399 0.97508 1.00953 1.09525 0.91688 1.78603 1.80247 1.79860 0.22871 0.22712 0.22755 0.71019 0.92260 0.87187 0.61090 0.92372 0.86077 0.74387 1.22397 0.97513 1.00991 1.09940 0.89950 1.79443 1.80277 1.78952 0.22792 0.22704 0.22846 0.81864 0.92672 0.75430 0.76584 0.91484 0.66858 0.74386 1.22397 0.97512 1.00992 1.09626 0.90625 1.80204 1.78430 1.80047 0.22710 0.22909 0.22729 0.91736 0.68539 0.89644 0.91943 0.57487 0.88197 0.74386 1.22398 0.97537 1.00863 1.10247 0.91312 1.79412 1.79860 1.79423 0.22769 0.22706 0.22775 0.81679 0.87724 0.81746 0.77609 0.82656 0.77253 0.74385 1.22398 0.97525 1.00885 1.10199 0.91282 1.80236 1.78228 1.80238 0.22701 0.22858 0.22700 0.92235 0.66666 0.92248 0.91462 0.54820 0.92187 0.74383 1.22403 0.97454 1.01047 1.08715 0.92878 1.78256 1.80211 1.80289 0.22889 0.22761 0.22764 0.66632 0.91246 0.92148 0.58196 0.96016 0.97893 1.13232 0.85934 0.94416 0.91052 0.98373 1.21356 1.23595 0.18725 0.39507 0.39281 1.17455 0.81375 0.70916 0.77212 0.83660 0.83268 0.82960 0.05034 0.03867 0.10307 1.17435 0.81396 0.72347 0.58140 0.86271 0.94117 0.80363 -0.02893 0.20245 -0.02482 1.17454 0.81378 0.71274 0.73764 0.79220 0.85526 0.85643 0.07896 0.05115 0.05592 1.17482 0.81355 0.71169 0.88570 0.83788 0.76895 0.79899 0.12054 0.19464 0.18576 1.17431 0.81412 0.72260 0.65479 0.84204 0.92387 0.88474 0.10542 0.21858 0.14590 1.17442 0.81390 0.73385 0.63652 0.84816 0.85546 0.84533 0.07377 -0.01536 0.06494 1.17442 0.81391 0.73517 0.62771 0.88285 0.78441 0.88115 0.08730 -0.06559 0.08905 1.17439 0.81405 0.74162 0.68629 0.80998 0.89567 0.88929 0.06892 0.15677 0.15782 1.17445 0.81407 0.77759 0.28451 0.76735 0.88933 0.87879 -0.05660 0.03354 0.05635 1.17431 0.81418 0.74821 0.51909 0.91783 0.86609 0.85467 0.03702 0.16704 0.22325 1.17435 0.81412 0.75118 0.55126 0.90724 0.87517 0.84397 0.04370 0.20751 0.19933 1.17438 0.81407 0.75167 0.53844 0.90375 0.87200 0.83851 0.00028 0.16460 0.14997 1.17439 0.81411 0.75537 0.51316 0.92180 0.85321 0.83816 0.05097 0.09722 0.16548 1.17448 0.81403 0.74775 0.64724 0.75216 0.89780 0.89034 -0.03500 0.09321 0.13682 0.50909 0.16567 0.51199 0.23479 0.50853 0.18647 0.51195 0.25626 0.51269 0.25999 0.51634 0.23186 0.51021 0.22793 0.51150 0.23451 0.51116 0.23051 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 Cl Cl Cl Cl Cl Cl Cl O C C C C C C C C C C C C C C H H H H H H H H H 0.083931 0.064912 0.129203 0.098880 0.076471 0.067477 -0.061818 -0.254723 -0.160536 -0.049371 -0.128622 -0.492523 -0.486367 -0.031006 -0.010404 -0.394794 0.380626 -0.321696 -0.367825 -0.207670 -0.183878 -0.118816 0.325243 0.253222 0.305001 0.231791 0.227322 0.251799 0.261864 0.253984 0.258324 0.00000 8.26816406e-02 -1.89702353e-01 -1.17510534e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2102 -0.4822 -2.9868 3.0328 -203.9028 -174.1065 -170.6830 -2.0116 -4.2236 2.6688 -21.0054 8.7909 12.2145 -2.0116 -4.2236 2.6688 -159.5581 46.2122 -41.3186 -93.7801 26.3510 1.5801 -84.5686 15.2951 -12.9595 -26.0472 -15247.6890 -2218.5466 -1568.5427 49.8005 -156.3164 153.6216 -78.1679 -92.0685 -85.3767 -2683.2965 -2572.4964 -622.4475 45.4560 -55.7870 64.6891 0 -3833.0694434 8.842E-9 2.874E-5 -15.6169805,6.5358226,9.081158,-1.4956096,-3.1401655,1.9841948 C01 [X(C14H9Cl7O1)] 0.0826816 -0.1897024 -1.1751053 @ 0.000000333 -0.000007146 0.000009438 0.000024379 -0.000000650 -0.000005417 0.000019984 -0.000008345 0.000026262 -0.000011230 -0.000020521 0.000001771 -0.000033924 -0.000024389 0.000038288 0.000015586 -0.000087656 -0.000016616 0.000055659 0.000012756 -0.000001661 -0.000013940 -0.000029941 0.000026365 -0.000045030 -0.000020099 -0.000000567 0.000038208 -0.000046615 -0.000030014 -0.000016890 -0.000032660 0.000027401 -0.000009524 0.000035921 -0.000045481 0.000000431 0.000051396 0.000042899 0.000096504 0.000039200 -0.000010776 -0.000068185 0.000103523 -0.000016844 -0.000012605 0.000030682 -0.000009552 0.000024385 0.000025598 -0.000018228 -0.000003853 -0.000006330 0.000003819 -0.000016854 -0.000008748 -0.000011768 0.000020007 0.000016828 0.000009945 0.000034464 0.000003192 0.000001608 -0.000086244 -0.000028328 -0.000005249 -0.000011686 0.000005341 -0.000000694 0.000006857 0.000003167 -0.000002186 -0.000002208 0.000004248 -0.000008842 0.000009110 0.000001503 0.000005042 -0.000005625 -0.000004289 -0.000003548 -0.000007237 -0.000003431 -0.000001888 -0.000005678 0.000000162 0.000001981 0.000005861 -0.000001356 -0.000004569 -0.000001055 -0.000003014 -0.000000920 432.32019999999983 AuxInfo=1/0/N:20,21,18,19,13,16,10,22,17,15,14,11,9,12,7,6,5,2,1,3,4,8/E:(1,2)(3,4)(20,21)/CRV:1.3,2.3,3.3,4.3,8.3,9.3,10.3,11.3/rA:31ClClClClClClClOCCCCCC3C3CC3C3C3C3C3C3HHHHHHHHH/rB:;;;;;;;s1;s9;s2;s3s4s9s11;s10s11;s5s9;s6s11s14;s8s10;s8;s17;s17;s18;s19;s7s20s21;s10;s13;s13;s16;s16;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000290142 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C14H9Cl7O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 432.32019999999983 0 1 AuxInfo=1/0/N:20,21,18,19,13,16,10,22,17,15,14,11,9,12,7,6,5,2,1,3,4,8/E:(1,2)(3,4)(20,21)/CRV:1.3,2.3,3.3,4.3,8.3,9.3,10.3,11.3/rA:31ClClClClClClClOCCCCCC3C3CC3C3C3C3C3C3HHHHHHHHH/rB:;;;;;;;s1;s9;s2;s3s4s9s11;s10s11;s5s9;s6s11s14;s8s10;s8;s17;s17;s18;s19;s7s20s21;s10;s13;s13;s16;s16;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16292.inp" -scrdir="/scratch/" chk=000290142-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000290142 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 35 35 35 35 35 35 35 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000296 0.000085 0.029460 0.007932 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.944659e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2927.2636164561 294 648 294 110 110 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 31 31 31 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 0 432.32019999999983 AuxInfo=1/0/N:20,21,18,19,13,16,10,22,17,15,14,11,9,12,7,6,5,2,1,3,4,8/E:(1,2)(3,4)(20,21)/CRV:1.3,2.3,3.3,4.3,8.3,9.3,10.3,11.3/rA:31ClClClClClClClOCCCCCC3C3CC3C3C3C3C3C3HHHHHHHHH/rB:;;;;;;;s1;s9;s2;s3s4s9s11;s10s11;s5s9;s6s11s14;s8s10;s8;s17;s17;s18;s19;s7s20s21;s10;s13;s13;s16;s16;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.706885 0.000000 3.514136 3.563437 0.000000 3.596572 3.611294 2.990927 0.000000 3.415479 5.650083 4.388609 5.718461 0.000000 5.645387 3.400916 4.402632 5.712275 3.553815 0.000000 8.692168 12.094495 11.697090 11.146734 8.168554 10.528476 0.000000 3.270337 6.503251 6.001044 5.122436 4.028452 5.989352 6.029866 0.000000 1.831092 4.052608 2.885309 2.880656 2.926339 4.079410 8.936207 3.134017 0.000000 2.894790 4.154931 4.178187 3.079333 3.837037 4.493780 8.326970 2.417120 1.583976 0.000000 4.034590 1.834743 2.878997 2.868889 4.080892 2.924314 10.413503 4.747487 2.276574 2.467911 0.000000 2.876566 2.900721 1.846151 1.861412 4.031824 4.031671 10.458085 4.551280 1.577492 2.438646 1.567443 0.000000 4.158926 2.857244 4.163160 3.074495 4.494567 3.801723 9.444396 3.831569 2.461792 1.578814 1.566525 2.425395 0.000000 2.860485 3.998538 3.129869 4.107773 1.772323 2.824691 8.940674 3.738144 1.535052 2.519781 2.335874 2.369891 2.899866 0.000000 3.989409 2.861951 3.131723 4.104442 2.823641 1.771816 9.845394 4.641200 2.335379 2.910746 1.535710 2.368346 2.497242 1.360724 0.000000 3.587035 5.287591 5.450606 4.595765 3.733882 4.828335 6.908256 1.463860 2.640460 1.530200 3.620065 3.844194 2.570311 3.022966 3.573577 0.000000 4.422475 7.708087 7.276398 6.526731 4.613016 6.789348 4.628132 1.405626 4.423879 3.737515 5.970347 5.894282 5.013880 4.752460 5.669781 2.456687 0.000000 5.560245 8.011342 8.054877 7.403502 4.992006 6.757501 4.114891 2.498261 5.222688 4.399629 6.386420 6.631360 5.361501 5.238000 5.954061 2.893874 1.416695 0.000000 4.769003 8.863489 8.001754 7.262005 5.380460 7.981111 4.108709 2.381515 5.263496 4.788050 7.081067 6.761263 6.205973 5.715870 6.784944 3.724732 1.416860 2.458536 0.000000 6.741782 9.390573 9.377978 8.786460 6.020089 7.931352 2.795664 3.766033 6.567693 5.806801 7.776949 8.013733 6.765507 6.511618 7.259169 4.307786 2.446708 1.414824 2.831095 0.000000 6.101741 10.122365 9.327622 8.662242 6.343651 8.993261 2.798265 3.686938 6.595926 6.102059 8.352150 8.116706 7.448031 6.898238 7.950939 4.901442 2.446789 2.838107 1.407750 2.458072 0.000000 6.953886 10.338908 9.930877 9.323856 6.608817 8.954159 1.825226 4.205201 7.138749 6.510277 8.637572 8.649856 7.668880 7.224520 8.139669 5.115015 2.802907 2.434382 2.429730 1.405120 1.411139 0.000000 2.958562 4.684840 4.535368 2.740217 4.736617 5.528518 8.512542 2.566989 2.187913 1.102789 3.174422 2.797715 2.219734 3.465428 3.892815 2.154841 3.925485 4.779183 4.779369 6.141247 6.136805 6.696889 0.000000 4.943601 3.207928 4.994660 4.168968 4.611995 3.524909 9.162475 4.042139 3.223720 2.250376 2.198969 3.381301 1.102832 3.237833 2.671003 2.605144 5.001856 5.049851 6.320768 6.400509 7.440248 7.455480 3.018861 0.000000 4.739471 2.937549 4.587210 2.811766 5.549029 4.700113 10.064772 4.432837 3.216438 2.230404 2.203773 2.850067 1.100642 3.910652 3.463331 3.293162 5.637838 6.029902 6.771793 7.419962 8.029664 8.292455 2.368488 1.794793 0.000000 3.925001 5.283248 5.496204 5.201946 3.033237 4.121843 6.834237 2.125195 2.851138 2.195499 3.638808 4.084124 2.888115 2.628440 3.151261 1.109632 2.738658 2.820659 4.057037 4.169150 5.085130 5.110896 3.089208 2.650739 3.822186 0.000000 4.591315 5.543292 6.264009 5.042651 4.738470 5.332353 6.894512 2.117916 3.569919 2.161338 4.092702 4.539531 2.737753 3.960868 4.247118 1.111104 2.772909 2.875796 4.089486 4.230229 5.129975 5.167262 2.537656 2.518095 3.215997 1.800380 0.000000 5.746692 7.348682 7.809259 7.186394 4.843163 6.046007 4.960869 2.796809 5.054062 4.117435 5.844389 6.333307 4.789754 4.915156 5.407908 2.600387 2.197454 1.093611 3.458959 2.165228 3.931546 3.418458 4.651810 4.295111 5.481401 2.334740 2.390166 0.000000 4.251201 8.870887 7.662650 6.873953 5.495937 8.241292 4.981216 2.560809 5.077715 4.776136 7.077083 6.521779 6.300405 5.738703 6.886381 4.021610 2.168267 3.440334 1.093619 3.924506 2.183064 3.431071 4.600978 6.598822 6.802300 4.494655 4.514450 4.354113 0.000000 7.653900 9.816081 10.079958 9.543088 6.589236 8.186627 2.924724 4.669929 7.312847 6.501557 8.300397 8.705099 7.279061 7.109461 7.725038 4.972689 3.440790 2.180730 3.924810 1.093743 3.446814 2.174065 6.916607 6.765132 7.939057 4.701002 4.765740 2.492053 5.018246 0.000000 6.637238 11.027851 9.997371 9.340922 7.105474 9.939710 2.927947 4.557444 7.358035 6.963845 9.236239 8.872680 8.375357 7.727420 8.847774 5.865073 3.441134 3.931644 2.176604 3.446222 1.093564 2.180143 6.910408 8.439146 8.927286 6.090083 6.132663 5.025025 2.525843 4.345848 0.000000 C14H9Cl7O 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 0 432.32019999999983 AuxInfo=1/0/N:20,21,18,19,13,16,10,22,17,15,14,11,9,12,7,6,5,2,1,3,4,8/E:(1,2)(3,4)(20,21)/CRV:1.3,2.3,3.3,4.3,8.3,9.3,10.3,11.3/rA:31ClClClClClClClOCCCCCC3C3CC3C3C3C3C3C3HHHHHHHHH/rB:;;;;;;;s1;s9;s2;s3s4s9s11;s10s11;s5s9;s6s11s14;s8s10;s8;s17;s17;s18;s19;s7s20s21;s10;s13;s13;s16;s16;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3251771 0.0791431 0.0748417 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= 15931 NPrTT= 75173 LenC2= 12334 LenP2D= 35981. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 7.50D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 266 266 266 266 266 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -3832.82874896224 -3832.53832844360 0.290420518637 -3832.79558754471 -0.257259101107 -3832.91880044497 -0.123212900264 -3833.04628703255 -0.127486587581 -3833.06415429639 -0.017867263835 -3833.06809112916 -0.003936832768 -3833.06893415568 -0.000843026519 -3833.06901245032 -0.000078294645 -3833.06902007971 -0.000007629394 -3833.06902324354 -0.000003163826 -3833.06949471653 -0.000471472988 -3833.06949955724 -0.000004840708 -3833.06949914417 0.000000413066 -3833.06949967298 -0.000000528810 -3833.06949968718 -0.000000014194 -3833.06949968795 -0.000000000774 -3833.06949968804 -0.000000000092 -3833.06949968815 -0.000000000104 -3833.06949969 19 3.821082729171e+03 -1.493160295884e+04 4.350187113526e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 281920 IEndB= 281920 NGot= 939524096 MDV= 939345547 LenX= 939345547 LenY= 939258670 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523488 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= 680000000 NMat= 96 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= 96 NMatS0= 96 NMatT0= 0 NMatD0= 96 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 2.11D-14 1.04D-09 XBig12= 4.20D+02 1.13D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 2.11D-14 1.04D-09 XBig12= 1.17D+02 3.00D+00. 93 vectors produced by pass 2 Test12= 2.11D-14 1.04D-09 XBig12= 9.24D-01 1.17D-01. 93 vectors produced by pass 3 Test12= 2.11D-14 1.04D-09 XBig12= 1.50D-03 4.28D-03. 91 vectors produced by pass 4 Test12= 2.11D-14 1.04D-09 XBig12= 7.46D-07 8.25D-05. 26 vectors produced by pass 5 Test12= 2.11D-14 1.04D-09 XBig12= 1.50D-10 8.73D-07. 3 vectors produced by pass 6 Test12= 2.11D-14 1.04D-09 XBig12= 2.45D-14 1.28D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 492 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 215.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 286.282 -1.786 197.737 28.814 -12.171 162.244 455.381 -9.582 388.423 69.224 -40.124 303.119 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3845.500S 2018-04-12T16:38:21.000+02:00 -100.74944 -100.74771 -100.73333 -100.72823 -100.72789 -100.72087 -100.70450 -18.81145 -10.06536 -10.03538 -10.03301 -10.01110 -10.01035 -9.98657 -9.98364 -9.96991 -9.96535 -9.95581 -9.93160 -9.92990 -9.92948 -9.92387 -9.22814 -9.22640 -9.21214 -9.20696 -9.20671 -9.19970 -9.18351 -7.05443 -7.05269 -7.04013 -7.03919 -7.03847 -7.03844 -7.03740 -7.03374 -7.03309 -7.02629 -7.02390 -7.02375 -7.01843 -7.01842 -7.01837 -7.01819 -7.01136 -7.01098 -7.00930 -6.99547 -6.99525 -0.99105 -0.92016 -0.84510 -0.83061 -0.81515 -0.80726 -0.80180 -0.77913 -0.77492 -0.76735 -0.73983 -0.70347 -0.69478 -0.66931 -0.65882 -0.62851 -0.58266 -0.56548 -0.54992 -0.54382 -0.51264 -0.50716 -0.48985 -0.48668 -0.47119 -0.44575 -0.44111 -0.43958 -0.43056 -0.42063 -0.41717 -0.40544 -0.39964 -0.39780 -0.39109 -0.38401 -0.37172 -0.36485 -0.35867 -0.35190 -0.34745 -0.33903 -0.32664 -0.31993 -0.31456 -0.30903 -0.30579 -0.30333 -0.29751 -0.29291 -0.28769 -0.28658 -0.28124 -0.27904 -0.27520 -0.27106 -0.26722 -0.24835 -0.24593 -0.20637 -0.10368 -0.08389 -0.06191 -0.05926 -0.05088 -0.04415 -0.02530 -0.02125 -0.01765 -0.01728 0.03041 0.04867 0.06030 0.07880 0.08374 0.08588 0.09637 0.10966 0.11315 0.12361 0.12676 0.13718 0.13963 0.14605 0.14903 0.15955 0.17439 0.18691 0.19728 0.21029 0.21659 0.22063 0.22687 0.24072 0.25767 0.26942 0.27546 0.28539 0.29036 0.29230 0.29865 0.30969 0.31808 0.32652 0.33187 0.34079 0.34634 0.35129 0.35619 0.35920 0.36649 0.37243 0.37670 0.37850 0.38473 0.39324 0.39971 0.40596 0.40944 0.41909 0.42197 0.43129 0.44003 0.44333 0.45077 0.46021 0.47327 0.48420 0.49738 0.50802 0.51021 0.51818 0.53947 0.55887 0.58632 0.59208 0.59790 0.60037 0.61162 0.61593 0.62499 0.62817 0.63804 0.65483 0.66113 0.66556 0.68140 0.68567 0.69109 0.69765 0.70426 0.70855 0.72062 0.73597 0.74455 0.75020 0.76595 0.77491 0.78209 0.81557 0.81854 0.83063 0.86708 0.87551 0.88826 0.91342 0.92876 0.93890 0.94149 0.95548 0.97360 0.98584 0.99169 1.00082 1.01367 1.02522 1.04083 1.06692 1.08567 1.09675 1.13042 1.14974 1.16178 1.16838 1.19470 1.22676 1.23926 1.26197 1.28057 1.33005 1.37804 1.44167 1.48204 1.79884 5.80887 5.82764 5.83768 5.84490 5.84732 5.85928 5.86704 5.86995 5.87334 5.87363 5.88573 5.88657 5.89948 5.90431 5.90813 5.91146 5.91178 5.92197 5.93459 5.94062 5.94582 8.68238 8.71236 8.77111 8.80290 8.90014 8.92598 8.93964 22.25223 22.33026 22.46323 22.49173 22.50247 22.54449 22.55138 22.58127 22.60393 22.61085 22.64235 22.66661 22.67344 22.75393 41.54973 217.56851 217.59965 217.67034 217.70447 217.82549 217.85452 217.87208 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 Cl Cl Cl Cl Cl Cl Cl O C C C C C C C C C C C C C C H H H H H H H H H 0.083974 0.064946 0.129267 0.098881 0.076594 0.067475 -0.061837 -0.254682 -0.160820 -0.048950 -0.128832 -0.492487 -0.486410 -0.031145 -0.010295 -0.394915 0.380512 -0.321761 -0.367687 -0.207632 -0.183899 -0.118811 0.325135 0.253228 0.304999 0.231799 0.227353 0.251853 0.261830 0.253964 0.258352 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 Cl Cl Cl Cl Cl Cl Cl O C C C C C C C C C C C C C C 0.083974 0.064946 0.129267 0.098881 0.076594 0.067475 -0.061837 -0.254682 -0.160820 0.276185 -0.128832 -0.492487 0.071818 -0.031145 -0.010295 0.064237 0.380512 -0.069907 -0.105856 0.046332 0.074453 -0.118811 0.00000 -7.64045701e-02 4.70533271e-01 -1.09362111e+00 2.86282293e+02 -1.78578649e+00 1.97737425e+02 2.88139356e+01 -1.21709131e+01 1.62244030e+02 -3.2273 0.0007 0.0013 0.0019 5.1646 9.3446 16.1798 25.9351 34.5590 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.0329 25.9124 34.5289 61.7335 80.4988 87.5942 110.1561 121.2494 136.5460 141.9033 149.6233 152.1411 155.8131 158.4518 181.2213 220.8048 253.0342 263.0499 269.7064 317.0197 320.7859 324.1460 348.0786 364.6418 381.1185 390.5340 415.1624 451.4493 496.2328 499.0916 505.0642 521.6686 586.0419 616.5475 622.8161 634.5428 667.0309 696.8854 724.7448 792.1749 795.7379 801.7378 825.8102 831.8780 850.7054 913.4370 921.9608 929.6153 954.9577 986.9948 992.0437 999.7612 1009.3314 1025.1836 1050.5835 1054.3351 1071.9409 1094.3893 1109.3241 1134.8257 1152.3776 1175.1354 1205.6746 1219.3814 1231.5692 1259.9516 1274.8266 1290.5526 1338.3315 1367.5148 1388.4158 1404.7872 1461.4101 1469.0996 1483.7106 1585.6146 1602.0286 1605.4072 2946.6100 3004.7513 3038.7877 3066.9863 3113.7470 3155.5519 3161.6685 3175.2823 3181.5357 16.1159 9.5266 5.2757 9.5981 21.1598 18.4728 12.2733 25.2675 18.2426 12.1174 25.6792 24.7548 22.7825 10.2640 18.0921 4.1104 12.6050 7.5777 3.4838 7.5669 15.9790 12.8448 29.6748 11.5974 8.9539 3.5937 3.0121 4.9863 4.1561 2.8376 7.5815 5.8295 7.5545 7.5768 7.0576 9.1949 6.0780 3.4660 5.5398 6.4674 6.0952 1.3132 1.5262 6.0462 9.1931 2.6025 2.1610 1.5829 1.3464 7.2628 3.8964 4.8713 5.2599 3.5030 6.4594 2.6202 2.5801 3.4938 1.3061 3.5431 2.8600 1.1914 1.5180 3.8756 1.3108 1.3452 1.4215 1.2654 1.3230 3.4731 1.7154 3.7444 1.0866 1.7113 1.3186 7.3775 11.8522 6.7367 1.0567 1.1043 1.0609 1.0861 1.1047 1.0878 1.0886 1.0967 1.0978 0.0024 0.0038 0.0037 0.0216 0.0808 0.0835 0.0877 0.2189 0.2004 0.1438 0.3387 0.3376 0.3259 0.1518 0.3501 0.1181 0.4755 0.3089 0.1493 0.4481 0.9688 0.7952 2.1183 0.9085 0.7663 0.3229 0.3059 0.5987 0.6030 0.4164 1.1395 0.9347 1.5287 1.6970 1.6130 2.1813 1.5933 0.9917 1.7144 2.3912 2.2739 0.4973 0.6132 2.4652 3.9199 1.2794 1.0822 0.8059 0.7234 4.1686 2.2593 2.8687 3.1572 2.1692 4.2006 1.7161 1.7468 2.4654 0.9470 2.6884 2.2377 0.9694 1.3001 3.3952 1.1714 1.2582 1.3611 1.2417 1.3962 3.8268 1.9483 4.3536 1.3673 2.1761 1.7102 10.9284 17.9221 10.2298 5.4055 5.8741 5.7718 6.0191 6.3107 6.3821 6.4114 6.5146 6.5473 0.2652 0.2378 0.1653 0.0722 0.0617 0.1783 0.1977 0.0175 0.1664 1.2006 0.2088 0.1722 0.4674 1.6895 0.0787 1.2196 0.4693 1.6829 2.8709 1.9422 1.3552 0.4693 0.9791 5.8214 4.7429 3.3896 0.0654 1.6583 2.7918 31.1766 7.2981 14.3803 8.3938 27.1526 5.8855 83.9248 15.0782 0.4241 35.9094 67.0410 8.4980 12.7583 68.0367 8.5043 17.6118 9.8775 16.2207 8.1022 0.2018 14.3125 65.2016 29.1148 53.1767 22.9243 6.3346 24.4026 39.9334 1.7511 14.4501 36.9281 12.8847 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