Gaussian 09 GINC-KIMIK2070 CBGUSER 000281484 EM64L-G09RevD.01 23-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 220.1366999999999 0 1 AuxInfo=1/0/N:14,15,12,13,10,11,6,7,8,9,16,17,5,1,3,2,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,16)(15,17)/CRV:3.3,4.3,11.3,12.3,15.1,17.1/rA:33OOO1O1CCCCCCCC3C3CCC3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7s8;s5;s5;s6;s7s12;s10;s11s14;s1s3s8;s2s4s9;s6;s7;s8;s9;s10;s10;s11;s11;s12;s13;s14;s14;s15;s15;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9258.inp" -scrdir="/scratch/" chk=000281484.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000281484 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 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 1 2 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 14 14 14 15 15 16 32 17 33 16 17 6 7 10 11 8 12 18 9 13 19 9 16 20 17 21 14 22 23 15 24 25 13 26 27 15 28 29 30 31 1.3802 0.9952 1.377 0.995 1.2077 1.2082 1.5808 1.5831 1.5407 1.5363 1.5706 1.5296 1.0944 1.5688 1.5299 1.093 1.5621 1.5029 1.1251 1.5047 1.1221 1.5387 1.105 1.1025 1.5374 1.1034 1.1069 1.3466 1.0716 1.0714 1.5396 1.1031 1.1031 1.1039 1.1024 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 16 17 6 6 6 7 7 10 5 5 5 8 8 12 5 5 5 9 9 13 6 6 6 9 9 16 7 7 7 8 8 17 5 5 5 14 14 22 5 5 5 15 15 24 6 6 13 7 7 12 10 10 10 15 15 28 11 11 11 14 14 30 1 1 3 2 2 4 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 32 33 7 10 11 10 11 11 8 12 18 12 18 18 9 13 19 13 19 19 9 16 20 16 20 20 8 17 21 17 21 21 14 22 23 22 23 23 15 24 25 24 25 25 13 26 26 12 27 27 15 28 29 28 29 29 14 30 31 30 31 31 3 8 8 4 9 9 112.5638 112.5663 91.9934 114.2783 115.8689 113.9512 115.932 105.0167 102.0974 100.1337 116.8964 104.3965 114.3609 116.7985 100.7669 100.1089 116.7403 106.2904 114.1367 116.6829 103.0862 111.3376 110.0251 114.9783 110.4245 106.9764 103.13 112.772 109.4774 111.8684 111.2795 108.2777 107.3246 109.9497 112.1174 110.4745 111.1357 105.8729 106.5906 112.9893 109.7547 111.1112 110.1758 106.2484 107.6239 122.2907 130.0762 107.736 122.3017 129.9602 107.1189 110.7592 110.9405 111.0861 110.7938 106.1971 106.721 110.6315 111.1527 110.6198 111.4782 106.2986 119.1605 111.5929 129.2363 119.6882 109.9195 130.3838 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 32 32 33 33 7 7 7 10 10 10 11 11 11 6 6 6 10 10 10 11 11 11 6 6 6 7 7 7 11 11 11 6 6 6 7 7 7 10 10 10 5 5 5 12 12 12 18 18 18 5 5 8 8 18 18 5 5 5 13 13 13 19 19 19 5 5 9 9 19 19 6 6 6 16 16 16 20 20 20 6 6 9 9 20 20 7 7 8 8 21 21 5 5 5 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 6 6 26 26 10 10 10 28 28 28 29 29 29 1 1 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 14 16 16 17 17 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 16 16 16 16 16 16 17 17 17 17 17 17 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 13 13 13 13 15 15 15 15 15 15 15 15 15 3 8 4 9 8 12 18 8 12 18 8 12 18 9 13 19 9 13 19 9 13 19 14 22 23 14 22 23 14 22 23 15 24 25 15 24 25 15 24 25 9 16 20 9 16 20 9 16 20 13 26 13 26 13 26 8 17 21 8 17 21 8 17 21 12 27 12 27 12 27 7 17 21 7 17 21 7 17 21 1 3 1 3 1 3 2 4 2 4 2 4 15 28 29 15 28 29 15 28 29 14 30 31 14 30 31 14 30 31 7 27 7 27 11 30 31 11 30 31 11 30 31 1.7075 -177.2304 0.5191 179.5677 56.1248 -51.1297 -178.3021 173.5967 66.3422 -60.8302 -64.0855 -171.34 61.4876 -57.9722 50.9291 177.8407 -175.7241 -66.8228 60.0888 62.1854 171.0867 -62.0017 151.199 30.9984 -86.4916 -104.7892 135.0101 17.5201 23.1329 -97.0678 145.4422 -154.5637 83.1161 -35.2635 99.249 -23.0711 -141.4508 -27.4646 -149.7847 91.8357 -34.0571 89.7394 -151.8354 69.8763 -166.3272 -47.902 -161.2803 -37.4839 80.9414 34.8077 -146.1924 -70.5995 108.4004 162.0454 -18.9546 39.4858 160.3315 -79.0546 -64.5017 56.344 176.9579 165.4372 -73.7171 46.8967 -34.2585 146.212 70.2071 -109.3225 -161.2085 19.2619 -3.3387 -124.7982 113.9378 -124.6977 113.8429 -7.4211 114.1586 -7.3008 -128.5649 -136.3548 44.8427 -19.6021 161.5954 103.4044 -75.3981 69.3734 -111.7117 -174.9079 4.0069 -51.9244 126.9905 -10.0868 -131.3743 110.9505 109.7796 -11.5079 -129.183 -133.0044 105.708 -11.9671 21.4738 -98.9252 143.2209 144.9696 24.5706 -93.2833 -97.5523 142.0487 24.1948 -0.2977 179.1836 -179.1928 0.2884 -6.9681 113.4384 -128.5091 114.113 -125.4805 -7.428 -128.0982 -7.6917 110.3608 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 198 198 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 33 33 33 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= 9045 NPrTT= 46158 LenC2= 8506 LenP2D= 28848. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 1.31D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00015 0.00121 0.00480 0.00493 0.00735 0.01035 0.01587 0.01924 0.01953 0.01987 0.02037 0.02257 0.02553 0.02824 0.03336 0.03987 0.04001 0.04055 0.04125 0.04271 0.04505 0.04654 0.04711 0.04850 0.04987 0.05069 0.05145 0.05254 0.05424 0.05539 0.05579 0.05635 0.05817 0.06975 0.07113 0.07147 0.07213 0.07322 0.07652 0.08172 0.08743 0.09631 0.10326 0.10789 0.11315 0.11944 0.13704 0.13954 0.15126 0.15671 0.15875 0.16193 0.17053 0.19765 0.21006 0.22041 0.22885 0.23222 0.24884 0.25184 0.25629 0.26140 0.26328 0.26578 0.26858 0.26948 0.27668 0.28859 0.29042 0.29914 0.31116 0.31249 0.31700 0.32855 0.32993 0.33153 0.33302 0.33344 0.33388 0.33440 0.33549 0.33673 0.34333 0.34592 0.37045 0.37280 0.47681 0.48673 0.48709 0.49018 0.49634 0.89677 1.00611 RFO step: Lambda=-3.97636825D-08. 1 2 0.00071019 0.00000051 0.00000776 0.00000775 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 2.65733 1.88241 2.65418 1.88149 2.36348 2.36309 2.97070 2.99148 2.93731 2.93551 2.99415 2.89449 2.07763 3.01463 2.89609 2.07847 2.95493 2.86688 2.09567 2.85780 2.08336 2.93965 2.09417 2.08170 2.94045 2.08620 2.09298 2.57794 2.06537 2.06538 2.96146 2.08701 2.08904 2.08958 2.08714 1.90051 1.90208 1.61167 2.02621 2.05366 1.99789 2.02874 1.76311 1.77141 1.76447 2.04281 1.82557 1.97467 2.04865 1.74620 1.76176 2.05819 1.85620 1.96612 2.03954 1.80280 1.96754 1.92333 2.02232 1.90015 1.84755 1.78979 1.97131 1.90156 1.97959 1.95439 1.86747 1.83603 1.88920 1.97198 1.92026 1.97276 1.87244 1.83387 2.00381 1.88897 1.95066 1.92434 1.86176 1.87386 2.17768 2.22705 1.87207 2.18044 2.22706 1.84147 1.94562 1.92840 1.95620 1.92841 1.86500 1.84092 1.92842 1.94347 1.92864 1.95902 1.86463 2.11806 1.95929 2.20487 2.12360 1.93183 2.22768 0.02728 -3.06982 -0.00577 -3.13489 1.00075 -0.87681 -3.12440 3.07408 1.19652 -1.05106 -1.11811 -2.99567 1.03993 -1.02825 0.87407 3.11774 -3.12526 -1.22294 1.02073 1.11089 3.01322 -1.02630 2.94161 0.88931 -1.18171 -1.49440 2.73649 0.66547 0.69941 -1.35290 2.85928 -2.92948 1.20347 -0.87368 1.46788 -0.68234 -2.75950 -0.70512 -2.85534 1.35069 -0.60672 1.58907 -2.63426 1.22287 -2.86453 -0.80468 -2.81042 -0.61463 1.44522 0.59657 -2.64132 -1.23820 1.80710 2.84041 -0.39748 0.68845 2.82548 -1.38506 -1.13801 0.99901 3.07166 2.88948 -1.25668 0.81597 -0.58488 2.64221 1.23029 -1.82580 -2.84054 0.38656 -0.05298 -2.18439 1.98303 -2.21316 1.93861 -0.17715 1.99096 -0.14045 -2.25622 -2.65318 0.53558 -0.58147 2.60729 1.52616 -1.56827 1.23746 -1.89073 -3.01876 0.13624 -0.85488 2.30011 -0.43247 -2.55999 1.65212 1.59866 -0.52886 -2.59993 -2.59185 1.56381 -0.50725 0.44828 -1.63627 2.57766 2.63222 0.54767 -1.52158 -1.58338 2.61524 0.54600 -0.00401 3.04910 -3.04576 0.00735 -0.00951 2.07489 -2.12883 2.11116 -2.08761 -0.00815 -2.09411 -0.00970 2.06976 0.00005 0.00001 0.00002 0.00001 0.00003 0.00005 0.00002 -0.00001 0.00002 0.00000 -0.00002 0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00002 -0.00002 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00003 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 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 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00006 -0.00008 -0.00003 -0.00004 0.00001 -0.00007 0.00022 -0.00009 -0.00017 0.00012 0.00018 0.00010 0.00039 -0.00155 -0.00165 -0.00154 -0.00165 -0.00179 -0.00189 -0.00157 -0.00198 -0.00150 -0.00191 -0.00168 -0.00210 0.00079 0.00093 0.00094 0.00094 0.00108 0.00109 0.00080 0.00094 0.00095 0.00024 0.00024 0.00015 0.00010 0.00009 0.00001 0.00013 0.00012 0.00004 0.00007 0.00008 0.00001 0.00002 -0.00063 -0.00060 -0.00061 -0.00076 -0.00073 -0.00075 -0.00078 -0.00074 -0.00076 2.65751 1.88244 2.65423 1.88151 2.36346 2.36311 2.97075 2.99149 2.93734 2.93556 2.99397 2.89456 2.07763 3.01447 2.89616 2.07846 2.95496 2.86689 2.09568 2.85789 2.08341 2.93970 2.09415 2.08171 2.94045 2.08620 2.09294 2.57793 2.06536 2.06538 2.96144 2.08702 2.08901 2.08955 2.08713 1.90044 1.90200 1.61165 2.02613 2.05362 1.99795 2.02870 1.76322 1.77151 1.76447 2.04273 1.82548 1.97478 2.04862 1.74626 1.76173 2.05820 1.85611 1.96624 2.03947 1.80277 1.96767 1.92352 2.02225 1.90007 1.84743 1.78985 1.97137 1.90172 1.97952 1.95437 1.86730 1.83620 1.88926 1.97191 1.92022 1.97270 1.87239 1.83391 2.00371 1.88901 1.95059 1.92443 1.86177 1.87384 2.17766 2.22710 1.87208 2.18040 2.22709 1.84153 1.94553 1.92847 1.95609 1.92848 1.86500 1.84096 1.92844 1.94348 1.92862 1.95892 1.86468 2.11797 1.95916 2.20509 2.12355 1.93186 2.22771 0.02739 -3.06982 -0.00579 -3.13530 1.00066 -0.87683 -3.12432 3.07402 1.19653 -1.05096 -1.11813 -2.99561 1.04008 -1.02811 0.87412 3.11768 -3.12503 -1.22280 1.02077 1.11097 3.01320 -1.02642 2.94095 0.88858 -1.18237 -1.49509 2.73572 0.66478 0.69876 -1.35361 2.85864 -2.92918 1.20390 -0.87324 1.46826 -0.68184 -2.75898 -0.70486 -2.85497 1.35108 -0.60668 1.58907 -2.63420 1.22291 -2.86452 -0.80460 -2.81041 -0.61465 1.44526 0.59653 -2.64129 -1.23832 1.80704 2.84024 -0.39759 0.68840 2.82542 -1.38520 -1.13803 0.99899 3.07156 2.88953 -1.25663 0.81594 -0.58497 2.64211 1.23023 -1.82588 -2.84056 0.38651 -0.05297 -2.18446 1.98325 -2.21325 1.93845 -0.17703 1.99114 -0.14035 -2.25583 -2.65473 0.53392 -0.58301 2.60564 1.52437 -1.57016 1.23589 -1.89271 -3.02025 0.13433 -0.85657 2.29801 -0.43168 -2.55906 1.65307 1.59960 -0.52778 -2.59884 -2.59105 1.56476 -0.50630 0.44852 -1.63604 2.57782 2.63232 0.54776 -1.52157 -1.58326 2.61536 0.54604 -0.00394 3.04918 -3.04575 0.00738 -0.01015 2.07430 -2.12945 2.11040 -2.08834 -0.00890 -2.09489 -0.01044 2.06900 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000051 0.000009 0.003547 0.000710 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.138192e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 14 14 14 15 15 16 32 17 33 16 17 6 7 10 11 8 12 18 9 13 19 9 16 20 17 21 14 22 23 15 24 25 13 26 27 15 28 29 30 31 1.4062 0.9961 1.4045 0.9956 1.2507 1.2505 1.572 1.583 1.5544 1.5534 1.5844 1.5317 1.0994 1.5953 1.5325 1.0999 1.5637 1.5171 1.109 1.5123 1.1025 1.5556 1.1082 1.1016 1.556 1.104 1.1076 1.3642 1.0929 1.093 1.5671 1.1044 1.1055 1.1058 1.1045 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 16 17 6 6 6 7 7 10 5 5 5 8 8 12 5 5 5 9 9 13 6 6 6 9 9 16 7 7 7 8 8 17 5 5 5 14 14 22 5 5 5 15 15 24 6 6 13 7 7 12 10 10 10 15 15 28 11 11 11 14 14 30 1 1 3 2 2 4 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 32 33 7 10 11 10 11 11 8 12 18 12 18 18 9 13 19 13 19 19 9 16 20 16 20 20 8 17 21 17 21 21 14 22 23 22 23 23 15 24 25 24 25 25 13 26 26 12 27 27 15 28 29 28 29 29 14 30 31 30 31 31 3 8 8 4 9 9 108.891 108.9813 92.3417 116.0935 117.6661 114.4705 116.2385 101.0187 101.4943 101.0966 117.0445 104.5976 113.1403 117.379 100.0502 100.9415 117.9256 106.3524 112.6504 116.8569 103.293 112.7315 110.1985 115.8703 108.8707 105.8568 102.5473 112.9477 108.9515 113.4219 111.9781 106.9983 105.1966 108.2431 112.9863 110.0229 113.0307 107.2831 105.0732 114.8099 108.2298 111.7644 110.2568 106.6707 107.3644 124.7721 127.6004 107.2617 124.9301 127.6011 105.5086 111.4756 110.4894 112.0819 110.4898 106.8564 105.4771 110.4902 111.3525 110.503 112.2436 106.8355 121.3558 112.2588 126.3297 121.6733 110.6857 127.6365 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 32 32 33 33 7 7 7 10 10 10 11 11 11 6 6 6 10 10 10 11 11 11 6 6 6 7 7 7 11 11 11 6 6 6 7 7 7 10 10 10 5 5 5 12 12 12 18 18 18 5 5 8 8 18 18 5 5 5 13 13 13 19 19 19 5 5 9 9 19 19 6 6 6 16 16 16 20 20 20 6 6 9 9 20 20 7 7 8 8 21 21 5 5 5 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 6 6 26 26 10 10 10 28 28 28 29 29 1 1 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 16 16 17 17 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 16 16 16 16 16 16 17 17 17 17 17 17 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 13 13 13 13 15 15 15 15 15 15 15 15 3 8 4 9 8 12 18 8 12 18 8 12 18 9 13 19 9 13 19 9 13 19 14 22 23 14 22 23 14 22 23 15 24 25 15 24 25 15 24 25 9 16 20 9 16 20 9 16 20 13 26 13 26 13 26 8 17 21 8 17 21 8 17 21 12 27 12 27 12 27 7 17 21 7 17 21 7 17 21 1 3 1 3 1 3 2 4 2 4 2 4 15 28 29 15 28 29 15 28 29 14 30 31 14 30 31 14 30 31 7 27 7 27 11 30 31 11 30 31 11 30 1.5629 -175.888 -0.3304 -179.6161 57.3385 -50.2374 -179.0147 176.1317 68.5558 -60.2216 -64.0632 -171.6391 59.5836 -58.9147 50.0805 178.6333 -179.0643 -70.0691 58.4837 63.6496 172.6447 -58.8024 168.5418 50.9536 -67.7068 -85.6227 156.7891 38.1286 40.073 -77.5152 163.8244 -167.8471 68.954 -50.0582 84.1035 -39.0954 -158.1076 -40.4002 -163.5991 77.3887 -34.7623 91.0471 -150.9322 70.0654 -164.1252 -46.1046 -161.025 -35.2156 82.8051 34.1808 -151.3364 -70.9438 103.5389 162.7432 -22.774 39.4454 161.888 -79.358 -65.2033 57.2393 175.9933 165.5549 -72.0026 46.7514 -33.5114 151.3873 70.4907 -104.6107 -162.7507 22.148 -3.0356 -125.1566 113.619 -126.8046 111.0744 -10.15 114.0736 -8.0474 -129.2718 -152.0159 30.6862 -33.3157 149.3864 87.4427 -89.8552 70.9014 -108.3309 -172.9619 7.8057 -48.981 131.7866 -24.7788 -146.6769 94.6597 91.5966 -30.3015 -148.9648 -148.5019 89.6 -29.0634 25.6847 -93.7516 147.6893 150.8152 31.3789 -87.1802 -90.7213 149.8424 31.2833 -0.2299 174.7005 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 220.1366999999999 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2.663340 3.040067 2.993183 2.398348 0.000000 4.888082 4.596376 4.354215 3.751322 2.396710 1.531697 2.334625 2.465729 2.898916 3.029628 3.865506 0.000000 5.096019 3.668875 5.106685 3.423862 2.403252 2.335451 1.532547 2.865241 2.504047 3.025455 3.862794 1.364189 0.000000 6.148577 6.042212 5.766171 6.796555 2.470535 3.929695 3.294325 4.882828 4.528682 1.555595 2.485671 4.428578 4.109545 0.000000 5.123453 5.622828 5.025008 6.504991 2.468082 3.938424 3.301485 4.456912 4.048974 2.485851 1.556021 4.832681 4.540250 1.567136 0.000000 1.406200 4.727320 1.250700 3.971452 3.252641 2.582571 3.667599 1.517090 2.610911 4.684582 3.147208 3.831650 4.329008 5.452962 4.675647 0.000000 3.550460 1.404534 4.832070 1.250494 3.814778 3.628229 2.590970 2.571392 1.512283 5.156474 4.489938 3.551415 2.954816 5.804347 5.424007 3.625180 0.000000 4.095768 5.763937 2.627754 4.904415 2.291664 1.099436 3.335102 2.255736 3.448660 3.023738 3.047868 2.259139 3.324377 4.337671 4.350143 2.728131 4.611622 0.000000 4.846624 2.960919 5.450366 4.072319 2.312257 3.337562 1.099880 3.453032 2.259659 3.004488 3.039520 3.320713 2.254204 3.174939 3.188721 4.523987 2.983334 4.359184 0.000000 2.871110 3.939782 2.950733 2.405045 3.385296 2.225677 3.163400 1.108978 2.190128 4.748748 4.140250 2.584454 3.113752 5.849768 5.536791 2.109688 2.551695 2.756601 4.155399 0.000000 2.470577 2.540071 3.811897 3.199096 2.808483 3.188180 2.214201 2.225057 1.102465 4.256831 2.775469 3.892834 3.463557 4.551124 3.723302 2.668605 2.115950 4.044896 2.513328 2.992760 0.000000 5.910244 6.605186 4.786966 6.588906 2.173150 2.819749 3.536864 4.239239 4.584788 1.108190 2.751505 3.384663 3.769843 2.197377 2.998942 4.803573 5.905804 2.763752 4.050249 5.040489 4.946488 0.000000 6.330922 5.780732 5.699170 5.959635 2.228640 3.015995 2.788663 4.333813 4.235096 1.101588 3.395364 2.812465 2.671838 2.230291 3.421347 5.354418 5.266930 3.478624 3.095583 4.993926 4.781601 1.779591 0.000000 2.917317 4.525471 3.250318 5.041416 2.251888 3.079638 2.862020 2.848302 2.635289 3.408603 1.103970 4.303664 4.213685 3.423065 2.216718 2.681942 4.058817 3.539073 3.180397 3.936893 2.072864 3.822513 4.318673 0.000000 3.934622 5.960487 3.066560 6.083275 2.171678 2.842594 3.557167 3.362108 3.762466 2.749583 1.107557 4.220246 4.535212 2.993134 2.200284 3.132296 5.272280 2.793429 4.078262 4.410689 3.603784 2.642698 3.811519 1.773965 0.000000 5.614667 5.394484 4.862589 4.197966 3.414068 2.334547 3.404990 3.213435 3.851707 3.837015 4.854553 1.092947 2.207940 5.321440 5.837461 4.490378 4.285302 2.687327 4.352892 3.016367 4.884416 3.995658 3.469080 5.313256 5.071214 0.000000 5.972405 3.738207 6.143764 3.608283 3.421928 3.405732 2.336959 3.815629 3.261451 3.826850 4.849503 2.207950 1.092952 4.784930 5.351032 5.311983 3.274340 4.356936 2.680908 3.884959 4.199402 4.624106 3.236947 5.169139 5.582159 2.697935 0.000000 7.009945 7.146221 6.395522 7.853738 3.389233 4.717901 4.364362 5.796706 5.582601 2.213029 3.259346 5.238177 5.054583 1.104396 2.230893 6.254271 6.888636 4.929047 4.267711 6.762319 5.587681 2.401075 2.790300 4.243881 3.472891 6.028659 5.706109 0.000000 6.668761 5.802188 6.567007 6.821547 3.016157 4.498887 3.323090 5.344524 4.702794 2.201325 3.238354 4.711514 4.088116 1.105474 2.211522 6.088787 5.784397 5.085548 2.880136 6.249202 4.741136 3.065257 2.428670 4.005263 3.949541 5.613094 4.541090 1.774770 0.000000 5.208358 5.124493 5.577106 6.372742 3.005786 4.502481 3.324466 4.747104 3.986205 3.230792 2.201927 5.263480 4.711517 2.211905 1.105760 5.023136 5.193792 5.094841 2.894083 5.798316 3.489728 3.949466 3.990259 2.417579 3.070268 6.325366 5.394919 2.963536 2.341418 0.000000 5.611136 6.600344 5.359585 7.467659 3.390536 4.734230 4.373940 5.249222 4.988220 3.268079 2.211907 5.763231 5.592537 2.232976 1.104469 5.206974 6.397242 4.952464 4.282613 6.350138 4.554355 3.490706 4.256450 2.758737 2.407101 6.724672 6.431204 2.400420 2.959356 1.774819 0.000000 0.996129 5.332305 2.382987 4.885034 4.869889 4.510329 5.125543 3.287074 3.818444 6.306080 4.280919 5.727520 6.028816 6.748271 5.614380 1.968938 4.528955 4.640581 5.740203 3.689946 3.363750 6.462420 7.079560 3.422936 4.259312 6.408087 6.936290 7.525609 7.350645 5.745505 5.934340 0.000000 5.075742 0.995641 6.701628 2.388142 5.420320 5.500717 3.962370 4.528847 3.266696 6.590984 6.000577 5.212893 4.292767 6.975374 6.610112 5.462174 1.968174 6.530447 3.839615 4.464150 3.472095 7.489303 6.575526 5.496269 6.920973 5.885435 4.169444 8.078377 6.681449 6.092254 7.592418 5.975956 0.000000 0.6129801 0.4366626 0.3515484 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= 199 199 199 199 199 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 9045 NPrTT= 46158 LenC2= 8485 LenP2D= 28767. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 1.14D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 199 199 199 199 199 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -804.436368375962 -804.408918646069 0.027449729893 -804.706343740854 -0.297425094785 -804.715100477411 -0.008756736556 -804.831093937352 -0.115993459941 -804.834030791882 -0.002936854531 -804.834219633659 -0.000188841776 -804.834333374856 -0.000113741198 -804.834337602965 -0.000004228109 -804.834511715673 -0.000174112708 -804.834511300124 0.000000415549 -804.834512161733 -0.000000861609 -804.834512362450 -0.000000200716 -804.834512387483 -0.000000025033 -804.834512390547 -0.000000003064 -804.834512390644 -0.000000000097 -804.834512390631 0.000000000013 -804.834512390669 -0.000000000037 -804.834512391 18 8.017875225072e+02 -4.502231350701e+03 1.585012254547e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522820. IVT= 143452 IEndB= 143452 NGot= 402653184 MDV= 192312977 LenX= 192312977 LenY= 192271732 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.83249586e-01 5.01482303e-01 -7.53897424e-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 8 8 8 8 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 -0.014205725 0.003131518 -0.028021903 0.006659640 0.016281016 -0.026315188 0.023736504 -0.049549156 0.044309837 -0.044159863 -0.009866878 0.052494090 -0.012679316 -0.000319566 0.005576814 0.002728828 0.009069468 -0.001934212 0.005864254 -0.002706118 0.005055578 -0.004043315 0.002335899 0.006877965 -0.001664855 -0.008786491 -0.005234820 0.004191622 0.004774606 0.007560836 -0.001878219 -0.007954120 -0.002831818 0.005361604 -0.013039806 0.001475942 0.003269876 0.002910989 -0.013121099 0.011438072 0.004216425 -0.000812767 0.002529110 -0.003714649 -0.010854942 -0.017533537 0.033601904 -0.027431063 0.031417983 0.001080343 -0.037301868 0.001057504 -0.003137779 0.001295508 -0.000383769 0.002832876 -0.003759199 0.007125080 -0.001271894 -0.007325598 -0.003647045 0.006695911 0.011555141 -0.000146350 -0.001461373 0.000823135 -0.001070042 -0.000546372 0.001188136 0.000545124 -0.001272714 0.000063725 0.000725965 -0.000253201 0.001238383 -0.004223638 0.004574996 0.014575954 -0.005157229 0.014320116 0.005159062 0.001338205 -0.000155039 0.000414362 0.000560963 0.001003573 -0.000837843 -0.000663168 0.000978503 -0.000897310 0.000584812 -0.001296131 -0.001492863 0.001906586 0.000359836 0.004716591 0.000414339 -0.002836692 0.003791433 0.052494090 0.013723259 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -804.850108572231 -804.850173450472 -0.000064878241 -804.850242075518 -0.000068625046 -804.850240927313 0.000001148205 -804.850242749594 -0.000001822281 -804.850242914516 -0.000000164922 -804.850242963976 -0.000000049460 -804.850242965386 -0.000000001409 -804.850242965539 -0.000000000153 -804.850242965573 -0.000000000035 -804.850242965605 -0.000000000032 -804.850242966 11 8.010081871038e+02 -4.478727000711e+03 1.573698859788e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522820. IVT= 143452 IEndB= 143452 NGot= 402653184 MDV= 192312977 LenX= 192312977 LenY= 192271732 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 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6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13238 0.85935 0.95435 0.89045 1.20923 1.10361 1.12927 0.45275 0.31932 0.36658 1.13237 0.85935 0.95444 0.89235 1.15223 1.13851 1.15192 0.37353 0.37343 0.39054 1.13254 0.85914 0.97676 0.85528 1.06921 1.15243 1.15418 0.36312 0.28686 0.38211 1.13254 0.85914 0.97732 0.85486 1.10717 1.15209 1.11551 0.28495 0.40931 0.33650 1.17448 0.81386 0.72754 0.52164 0.86532 0.83588 0.84011 -0.08822 -0.04333 -0.04254 1.17436 0.81399 0.72266 0.67055 0.83040 0.90229 0.87547 0.07169 0.18727 0.11322 1.17440 0.81396 0.72266 0.66690 0.81889 0.87401 0.90195 0.08982 0.10644 0.16549 1.17431 0.81396 0.72294 0.62566 0.91664 0.83548 0.88110 0.11674 0.03666 0.12134 1.17431 0.81396 0.72453 0.60778 0.84981 0.86178 0.91986 0.04143 0.08087 0.14956 1.17429 0.81412 0.72218 0.66116 0.84716 0.92648 0.88594 0.10433 0.24325 0.13206 1.17428 0.81412 0.72044 0.67523 0.89098 0.89563 0.87987 0.16211 0.16580 0.14632 1.17447 0.81403 0.75398 0.51949 0.76633 0.87360 0.93423 0.22584 0.01626 0.14126 1.17445 0.81404 0.75163 0.52708 0.77790 0.92977 0.87280 0.24844 0.14543 0.01175 1.17432 0.81426 0.72331 0.62087 0.90384 0.89599 0.84770 0.18312 0.18548 0.09614 1.17432 0.81423 0.72260 0.63168 0.87154 0.88390 0.89187 0.13788 0.15424 0.16776 1.17471 0.81377 0.81313 0.24509 0.72833 0.93027 0.75406 0.15667 0.13286 0.12063 1.17469 0.81378 0.80980 0.25634 0.88398 0.76958 0.76327 0.14791 0.15883 0.09013 0.51491 0.18753 0.51742 0.20146 0.50231 0.18208 0.50964 0.18538 0.51410 0.28167 0.51452 0.24627 0.51900 0.25646 0.51260 0.25990 0.51306 0.24212 0.51298 0.24437 0.51578 0.27434 0.51666 0.25958 0.51656 0.26289 0.51562 0.27279 0.47234 0.14717 0.47337 0.14682 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 O O O O 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 -0.417280 -0.418677 -0.231622 -0.229397 0.395255 -0.361910 -0.334524 -0.244832 -0.223878 -0.510957 -0.524773 -0.219497 -0.253294 -0.445025 -0.450017 0.130478 0.131660 0.297561 0.281122 0.315605 0.304972 0.204230 0.239213 0.224545 0.227495 0.244821 0.242647 0.209887 0.223759 0.220547 0.211588 0.380490 0.379809 0.00000 4.01802164e-01 4.54227739e-01 -6.86496039e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0213 1.1545 -1.7449 2.3282 -101.4781 -97.1040 -98.3568 0.2940 4.7783 3.9117 -2.4985 1.8757 0.6228 0.2940 4.7783 3.9117 -7.2539 20.5432 11.9505 -39.8939 -5.2994 -23.8565 -13.9678 -0.6433 -33.8620 5.2814 -2389.1405 -1347.5216 -799.0197 -42.5078 109.3007 14.1274 87.5142 17.7341 10.1443 -528.9439 -513.7268 -356.6859 -55.2017 69.2865 -12.0081 0 -804.850243 5.075E-9 2.124E-5 -1.8575744,1.3945136,0.4630609,0.2185661,3.5525718,2.9082452 C01 [X(C13H16O4)] 0.4018022 0.4542277 -0.686496 @ -0.000027448 -0.000003626 -0.000051938 0.000003929 0.000009214 -0.000011700 0.000022093 -0.000042350 -0.000023736 -0.000058905 -0.000032544 0.000010726 -0.000015227 0.000030817 -0.000023609 -0.000026880 -0.000028140 -0.000007063 0.000004495 -0.000033671 -0.000036769 0.000033129 -0.000023811 0.000021518 0.000024940 0.000031183 0.000020388 0.000018795 -0.000013620 0.000009417 0.000007976 -0.000026053 0.000013691 -0.000010462 -0.000007176 0.000015377 -0.000017317 0.000001963 0.000011909 -0.000006810 0.000015149 -0.000003471 -0.000004417 0.000013326 -0.000028377 -0.000003927 0.000064392 0.000057112 0.000074882 0.000037590 0.000023090 0.000015849 -0.000004179 -0.000012795 0.000000753 0.000000302 0.000020944 -0.000013556 -0.000011673 -0.000011723 -0.000015036 -0.000018337 -0.000013674 0.000000709 0.000007696 -0.000003244 -0.000002789 -0.000001419 0.000005706 0.000001959 0.000016647 -0.000005897 -0.000005736 0.000011383 -0.000014387 -0.000000241 -0.000003360 -0.000004079 0.000000212 -0.000012485 0.000019651 0.000000066 0.000005053 -0.000002689 0.000002527 0.000000013 0.000012740 0.000007164 0.000008953 0.000006375 0.000001714 0.000017005 0.000001110 0.000004803 -0.000009311 -0.000009868 -0.000017242 0.000001070 0.000015266 220.1366999999999 AuxInfo=1/0/N:14,15,12,13,10,11,6,7,8,9,16,17,5,1,3,2,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,16)(15,17)/CRV:3.3,4.3,11.3,12.3,15.1,17.1/rA:33OOO1O1CCCCCCCC3C3CCC3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7s8;s5;s5;s6;s7s12;s10;s11s14;s1s3s8;s2s4s9;s6;s7;s8;s9;s10;s10;s11;s11;s12;s13;s14;s14;s15;s15;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000281484 EM64L-G09RevD.01 23-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C13H16O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 220.1366999999999 0 1 AuxInfo=1/0/N:14,15,12,13,10,11,6,7,8,9,16,17,5,1,3,2,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,16)(15,17)/CRV:3.3,4.3,11.3,12.3,15.1,17.1/rA:33OOO1O1CCCCCCCC3C3CCC3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7s8;s5;s5;s6;s7s12;s10;s11s14;s1s3s8;s2s4s9;s6;s7;s8;s9;s10;s10;s11;s11;s12;s13;s14;s14;s15;s15;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10221.inp" -scrdir="/scratch/" chk=000281484-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 000281484 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 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000193 0.000044 0.022264 0.005857 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.040966e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1299.1697040575 202 472 202 63 63 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 33 33 33 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 0 220.1366999999999 AuxInfo=1/0/N:14,15,12,13,10,11,6,7,8,9,16,17,5,1,3,2,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,16)(15,17)/CRV:3.3,4.3,11.3,12.3,15.1,17.1/rA:33OOO1O1CCCCCCCC3C3CCC3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7s8;s5;s5;s6;s7s12;s10;s11s14;s1s3s8;s2s4s9;s6;s7;s8;s9;s10;s10;s11;s11;s12;s13;s14;s14;s15;s15;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.404879 0.000000 2.317751 5.960718 0.000000 3.965912 2.319676 5.094673 0.000000 4.135095 4.507966 3.753246 4.628875 0.000000 3.778152 4.722912 2.976045 4.041554 1.572028 0.000000 4.213822 3.088766 4.553933 3.528655 1.583022 2.276092 0.000000 2.427990 3.800584 2.472650 2.935854 2.444255 1.584438 2.464515 0.000000 2.842009 2.400067 3.752401 2.482003 2.435622 2.468781 1.595273 1.563681 0.000000 5.638902 5.705517 4.951853 5.947691 1.554357 2.652692 2.638267 3.911079 3.897327 0.000000 3.760693 5.020052 3.500642 5.436287 1.553404 2.674333 2.663340 3.040067 2.993182 2.398348 0.000000 4.888082 4.596376 4.354215 3.751322 2.396711 1.531697 2.334625 2.465729 2.898915 3.029628 3.865506 0.000000 5.096020 3.668875 5.106685 3.423863 2.403252 2.335452 1.532547 2.865241 2.504047 3.025454 3.862794 1.364189 0.000000 6.148578 6.042212 5.766171 6.796555 2.470535 3.929695 3.294325 4.882829 4.528682 1.555594 2.485672 4.428578 4.109545 0.000000 5.123454 5.622828 5.025008 6.504991 2.468082 3.938425 3.301485 4.456912 4.048974 2.485851 1.556022 4.832681 4.540250 1.567137 0.000000 1.406201 4.727320 1.250700 3.971453 3.252641 2.582571 3.667600 1.517090 2.610911 4.684582 3.147208 3.831650 4.329008 5.452963 4.675648 0.000000 3.550460 1.404533 4.832070 1.250495 3.814778 3.628230 2.590969 2.571391 1.512283 5.156474 4.489937 3.551415 2.954817 5.804347 5.424007 3.625180 0.000000 4.095768 5.763936 2.627754 4.904415 2.291664 1.099435 3.335102 2.255736 3.448659 3.023738 3.047868 2.259139 3.324376 4.337671 4.350143 2.728130 4.611622 0.000000 4.846624 2.960918 5.450366 4.072319 2.312257 3.337563 1.099880 3.453032 2.259659 3.004488 3.039520 3.320713 2.254205 3.174939 3.188721 4.523988 2.983333 4.359184 0.000000 2.871110 3.939782 2.950732 2.405045 3.385295 2.225677 3.163400 1.108978 2.190127 4.748748 4.140249 2.584453 3.113752 5.849767 5.536791 2.109688 2.551694 2.756601 4.155398 0.000000 2.470577 2.540070 3.811897 3.199096 2.808483 3.188181 2.214201 2.225056 1.102465 4.256831 2.775469 3.892835 3.463558 4.551125 3.723302 2.668605 2.115950 4.044896 2.513327 2.992759 0.000000 5.910245 6.605186 4.786966 6.588907 2.173151 2.819749 3.536864 4.239239 4.584788 1.108190 2.751505 3.384664 3.769843 2.197376 2.998942 4.803573 5.905804 2.763753 4.050249 5.040489 4.946489 0.000000 6.330922 5.780731 5.699169 5.959635 2.228640 3.015994 2.788662 4.333813 4.235096 1.101589 3.395364 2.812464 2.671837 2.230291 3.421347 5.354418 5.266929 3.478624 3.095583 4.993926 4.781601 1.779591 0.000000 2.917317 4.525471 3.250318 5.041417 2.251887 3.079638 2.862020 2.848302 2.635289 3.408602 1.103969 4.303664 4.213685 3.423065 2.216718 2.681942 4.058817 3.539073 3.180397 3.936893 2.072864 3.822513 4.318673 0.000000 3.934622 5.960487 3.066560 6.083275 2.171678 2.842594 3.557168 3.362108 3.762466 2.749583 1.107557 4.220247 4.535212 2.993134 2.200284 3.132296 5.272280 2.793429 4.078263 4.410689 3.603784 2.642699 3.811520 1.773965 0.000000 5.614667 5.394483 4.862588 4.197965 3.414068 2.334547 3.404990 3.213435 3.851707 3.837015 4.854553 1.092947 2.207940 5.321440 5.837461 4.490378 4.285302 2.687327 4.352892 3.016366 4.884416 3.995658 3.469080 5.313256 5.071214 0.000000 5.972405 3.738207 6.143764 3.608283 3.421928 3.405733 2.336959 3.815629 3.261451 3.826850 4.849503 2.207950 1.092953 4.784929 5.351032 5.311983 3.274340 4.356935 2.680908 3.884959 4.199403 4.624107 3.236947 5.169139 5.582160 2.697935 0.000000 7.009945 7.146220 6.395522 7.853738 3.389234 4.717901 4.364362 5.796706 5.582601 2.213029 3.259347 5.238177 5.054583 1.104396 2.230893 6.254271 6.888636 4.929048 4.267711 6.762318 5.587681 2.401075 2.790300 4.243882 3.472891 6.028659 5.706109 0.000000 6.668761 5.802188 6.567007 6.821547 3.016157 4.498888 3.323090 5.344524 4.702794 2.201325 3.238355 4.711515 4.088116 1.105473 2.211522 6.088787 5.784397 5.085548 2.880137 6.249201 4.741136 3.065257 2.428670 4.005263 3.949542 5.613094 4.541090 1.774770 0.000000 5.208358 5.124493 5.577105 6.372742 3.005785 4.502481 3.324465 4.747104 3.986204 3.230791 2.201927 5.263479 4.711517 2.211906 1.105760 5.023136 5.193792 5.094840 2.894083 5.798316 3.489727 3.949466 3.990260 2.417579 3.070268 6.325365 5.394919 2.963536 2.341419 0.000000 5.611137 6.600344 5.359585 7.467660 3.390536 4.734230 4.373940 5.249223 4.988221 3.268079 2.211908 5.763231 5.592537 2.232976 1.104469 5.206975 6.397242 4.952464 4.282613 6.350138 4.554355 3.490706 4.256451 2.758737 2.407101 6.724673 6.431204 2.400419 2.959356 1.774820 0.000000 0.996129 5.332305 2.382988 4.885034 4.869889 4.510329 5.125543 3.287074 3.818444 6.306080 4.280918 5.727520 6.028816 6.748271 5.614380 1.968938 4.528955 4.640580 5.740203 3.689946 3.363751 6.462420 7.079560 3.422936 4.259312 6.408087 6.936291 7.525609 7.350645 5.745505 5.934340 0.000000 5.075742 0.995641 6.701628 2.388142 5.420320 5.500718 3.962370 4.528847 3.266697 6.590983 6.000577 5.212893 4.292767 6.975374 6.610113 5.462175 1.968174 6.530446 3.839614 4.464150 3.472095 7.489303 6.575525 5.496269 6.920973 5.885435 4.169444 8.078377 6.681449 6.092254 7.592418 5.975957 0.000000 C13H16O4 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 0 220.1366999999999 AuxInfo=1/0/N:14,15,12,13,10,11,6,7,8,9,16,17,5,1,3,2,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,16)(15,17)/CRV:3.3,4.3,11.3,12.3,15.1,17.1/rA:33OOO1O1CCCCCCCC3C3CCC3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7s8;s5;s5;s6;s7s12;s10;s11s14;s1s3s8;s2s4s9;s6;s7;s8;s9;s10;s10;s11;s11;s12;s13;s14;s14;s15;s15;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6129802 0.4366626 0.3515484 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= 9045 NPrTT= 46158 LenC2= 8485 LenP2D= 28767. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 1.14D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 198 198 198 198 199 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -804.455130378365 -804.359853115065 0.095277263300 -804.683453497962 -0.323600382897 -804.631873601250 0.051579896712 -804.804031709247 -0.172158107996 -804.849417391792 -0.045385682545 -804.849607321018 -0.000189929226 -804.850000230990 -0.000392909972 -804.850010407534 -0.000010176544 -804.850012510726 -0.000002103192 -804.850272969314 -0.000260458588 -804.850273573892 -0.000000604578 -804.850273299127 0.000000274766 -804.850273776953 -0.000000477826 -804.850273809892 -0.000000032939 -804.850273810588 -0.000000000696 -804.850273810819 -0.000000000231 -804.850273810865 -0.000000000046 -804.850273810852 0.000000000013 -804.850273811 19 8.010079473090e+02 -4.478726736120e+03 1.573698810942e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523156. IVT= 143788 IEndB= 143788 NGot= 402653184 MDV= 192312641 LenX= 192312641 LenY= 192271396 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= 20503 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 402652648 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214389097. 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 8.76D-15 1.00D-09 XBig12= 1.66D+02 4.98D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 8.76D-15 1.00D-09 XBig12= 7.36D+01 2.24D+00. 99 vectors produced by pass 2 Test12= 8.76D-15 1.00D-09 XBig12= 1.90D-01 6.30D-02. 99 vectors produced by pass 3 Test12= 8.76D-15 1.00D-09 XBig12= 1.16D-04 9.62D-04. 66 vectors produced by pass 4 Test12= 8.76D-15 1.00D-09 XBig12= 1.47D-08 8.27D-06. 7 vectors produced by pass 5 Test12= 8.76D-15 1.00D-09 XBig12= 9.82D-13 8.15D-08. 3 vectors produced by pass 6 Test12= 8.76D-15 1.00D-09 XBig12= 5.11D-16 2.01D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 472 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 138.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 145.328 -3.533 139.183 -0.938 1.719 130.393 227.184 -13.424 247.239 -2.908 30.186 255.175 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2437.100S 2018-03-23T12:13:11.000+01:00 -18.81524 -18.81291 -18.77042 -18.77010 -10.04185 -10.03899 -9.93153 -9.93019 -9.92131 -9.91750 -9.91485 -9.90388 -9.90294 -9.89185 -9.89140 -9.88965 -9.88729 -1.02060 -1.01859 -0.93977 -0.93860 -0.82383 -0.74636 -0.71262 -0.68322 -0.64496 -0.63571 -0.61070 -0.58642 -0.54953 -0.52851 -0.50729 -0.48281 -0.47885 -0.46614 -0.46152 -0.43099 -0.42434 -0.42032 -0.41539 -0.40211 -0.39868 -0.39077 -0.36923 -0.35879 -0.35411 -0.34778 -0.34390 -0.33804 -0.32082 -0.31796 -0.30003 -0.29474 -0.29267 -0.28938 -0.28199 -0.28008 -0.27799 -0.26990 -0.26932 -0.23633 -0.23513 -0.21551 -0.05825 -0.05205 -0.03466 0.03151 0.03515 0.06749 0.08732 0.09117 0.09331 0.10216 0.11058 0.11519 0.12644 0.13025 0.13119 0.13430 0.14392 0.14530 0.15434 0.16495 0.16882 0.17329 0.17831 0.18456 0.19542 0.20001 0.20757 0.21650 0.23134 0.23610 0.24364 0.24616 0.25486 0.25625 0.26542 0.27126 0.27865 0.28339 0.30053 0.30918 0.31720 0.32329 0.33165 0.34415 0.35154 0.35747 0.36426 0.37025 0.38324 0.39167 0.39829 0.40987 0.41933 0.42245 0.43616 0.43828 0.44648 0.45959 0.46751 0.47221 0.47767 0.48454 0.49920 0.50720 0.51740 0.52730 0.54031 0.55431 0.56641 0.58652 0.59010 0.61211 0.61891 0.64545 0.66147 0.67104 0.67330 0.68329 0.69395 0.72058 0.74825 0.76126 0.77739 0.79266 0.81221 0.82737 0.84196 0.85639 0.86891 0.88880 0.90608 0.92091 0.94943 0.96935 0.98311 1.01101 1.02216 1.03817 1.04970 1.05389 1.07990 1.09502 1.09946 1.13741 1.13935 1.17026 1.17698 1.18247 1.21687 1.23763 1.25973 1.29146 1.31805 1.35034 1.38856 1.41465 1.53498 1.56881 1.62723 1.67223 1.71713 1.73565 22.35685 22.43838 22.48612 22.53404 22.59653 22.62659 22.64684 22.65066 22.67639 22.67971 22.70111 22.71739 22.72118 41.46129 41.47558 41.53286 41.55015 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 O O O O 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 -0.417266 -0.418673 -0.231639 -0.229380 0.395163 -0.361719 -0.334690 -0.244878 -0.223941 -0.511021 -0.524863 -0.219460 -0.253276 -0.445057 -0.450030 0.130497 0.131678 0.297532 0.281216 0.315610 0.305022 0.204249 0.239222 0.224578 0.227525 0.244810 0.242651 0.209898 0.223781 0.220569 0.211596 0.380485 0.379810 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 O O O O C C C C C C C C C C C C C -0.036781 -0.038863 -0.231639 -0.229380 0.395163 -0.064187 -0.053474 0.070732 0.081081 -0.067550 -0.072760 0.025350 -0.010625 -0.011378 -0.017864 0.130497 0.131678 0.00000 -3.93841885e-01 -4.78251879e-01 -6.74760707e-01 1.45328328e+02 -3.53264913e+00 1.39182885e+02 -9.37567318e-01 1.71936621e+00 1.30393432e+02 -9.0802 -0.0003 0.0005 0.0006 12.3427 14.5219 34.6487 46.1965 55.1983 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 34.6311 46.1362 55.1200 72.5685 95.3757 109.2086 144.9222 161.9555 195.4897 240.5174 299.6111 314.7594 350.2713 380.6803 409.3671 433.8706 484.7425 500.6623 555.4459 574.6500 595.0744 617.4003 631.2934 649.9019 653.1053 675.7870 714.8238 743.1981 790.2955 807.4001 813.8183 831.9695 873.0400 879.0526 893.0938 919.5587 925.5957 938.7561 954.2198 962.4055 977.1650 982.9326 999.7263 1026.0103 1032.9691 1039.9058 1069.9446 1074.7349 1084.5713 1098.6288 1137.8925 1146.9864 1159.1558 1182.2351 1196.8119 1206.0269 1212.4057 1226.8219 1231.4678 1249.5839 1257.0924 1276.0726 1279.7422 1282.2963 1296.5784 1301.5469 1308.3624 1316.9282 1328.4141 1365.7812 1466.8251 1475.7352 1480.8963 1496.4150 1584.8440 1651.9693 1660.7195 2985.9323 2987.8389 2992.2684 2995.0879 3011.0012 3042.8099 3054.9914 3059.6541 3072.3419 3086.0109 3092.3724 3097.7277 3158.9901 3190.9291 3506.6693 3514.3273 9.8024 8.6803 1.8270 5.6780 5.3826 5.5009 3.4176 2.9763 4.7290 3.5389 6.0465 3.2441 6.8110 2.5390 4.3657 3.3893 3.0253 3.1223 2.7907 2.5064 2.3953 2.5675 2.2372 2.0012 2.0366 2.3340 2.7600 2.1859 2.1640 2.7861 1.5977 3.4954 2.8627 4.3906 2.9113 2.2282 1.5107 3.6948 2.5785 2.3860 2.2427 2.1698 2.1881 2.4768 1.5860 3.0487 1.7292 2.0816 1.6227 1.5609 1.3007 2.6891 1.5953 1.3483 1.4527 1.4277 1.3880 1.2657 1.4067 1.4380 1.4602 1.6049 1.3301 1.6380 1.4906 1.5047 1.8511 1.5951 1.7851 1.8767 1.0794 1.0834 1.0838 1.0995 5.9041 9.1577 8.6575 1.0660 1.0817 1.0619 1.0625 1.0656 1.0990 1.0984 1.0859 1.1013 1.0982 1.0891 1.0913 1.0874 1.1095 1.0639 1.0640 0.0069 0.0109 0.0033 0.0176 0.0288 0.0387 0.0423 0.0460 0.1065 0.1206 0.3198 0.1894 0.4923 0.2168 0.4311 0.3759 0.4188 0.4611 0.5073 0.4877 0.4997 0.5766 0.5253 0.4980 0.5118 0.6280 0.8309 0.7114 0.7963 1.0701 0.6235 1.4255 1.2856 1.9990 1.3682 1.1101 0.7626 1.9184 1.3833 1.3021 1.2617 1.2351 1.2885 1.5362 0.9971 1.9424 1.1664 1.4166 1.1246 1.1100 0.9923 2.0844 1.2629 1.1103 1.2260 1.2235 1.2021 1.1224 1.2569 1.3230 1.3596 1.5397 1.2835 1.5869 1.4764 1.5018 1.8669 1.6299 1.8561 2.0626 1.3683 1.3902 1.4004 1.4506 8.7373 14.7244 14.0680 5.5998 5.6895 5.6021 5.6159 5.6919 5.9954 6.0400 5.9894 6.1251 6.1618 6.1364 6.1698 6.3935 6.6560 7.7078 7.7423 1.5574 0.8321 0.0587 0.5106 0.6266 0.2646 0.9174 0.3870 0.6822 1.3791 5.2189 2.4282 2.2250 1.3110 10.7279 1.0865 0.3942 3.0727 50.8464 73.5098 65.6870 14.2748 23.8151 28.5653 63.5717 83.8056 24.9514 20.3545 3.8442 17.1731 3.4461 6.0356 10.7703 9.2607 2.5624 17.1574 2.2286 17.8930 7.0065 8.1801 33.2578 14.1982 12.6058 25.0923 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