Gaussian 09 GINC-KIMIK2021 CBGUSER 000178629 EM64L-G09RevD.01 13-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 411.39226099999973 0 1 AuxInfo=1/0/N:26,27,21,22,24,23,25,19,20,15,17,16,18,13,14,9,10,7,11,12,8,5,6,4,2,3,1/E:(1,2)(4,5,6,7)(8,9)(10,11,12,13)(14,15)(16,17)(19,20)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.3,20.3,21.3,22.1,23.1,24.4,27.3/rA:48S3SSP4O1O1CC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2s3;s4;s1;s1;s7;s2;s3;s9;s10;s8;s8;s11;s12;s11;s12;s13;s14;s19s20;s15;s16;s17;s18;s22s24;s23s25;s7;s7;s9;s9;s10;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29894.inp" -scrdir="/scratch/" chk=000178629.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000178629 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 32 32 32 31 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 1 2 2 3 3 4 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 22 23 23 24 24 25 25 26 27 4 6 7 4 9 4 10 5 8 28 29 13 14 11 30 31 12 32 33 15 17 16 18 19 34 20 35 22 36 23 37 24 38 25 39 21 40 21 41 42 26 43 27 44 26 45 27 46 47 48 2.0854 1.4999 1.8062 2.106 1.8034 2.105 1.8032 1.508 1.5012 1.0952 1.0953 1.3902 1.39 1.5038 1.096 1.0956 1.5039 1.0957 1.0956 1.3888 1.3887 1.3889 1.3887 1.3949 1.0866 1.395 1.0864 1.3948 1.0866 1.3949 1.0865 1.3948 1.0864 1.3949 1.0865 1.3946 1.0861 1.395 1.086 1.0862 1.3948 1.0861 1.3946 1.0861 1.395 1.0861 1.395 1.0861 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 4 4 6 4 4 1 1 1 2 2 3 1 1 1 8 8 28 7 7 13 2 2 2 11 11 30 3 3 3 12 12 32 9 9 15 10 10 16 8 8 19 8 8 20 11 11 22 12 12 23 11 11 24 12 12 25 13 13 21 14 14 21 19 19 20 15 15 26 16 16 27 17 17 26 18 18 27 22 22 24 23 23 25 1 1 1 2 3 4 4 4 4 4 4 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 6 7 7 9 10 2 3 5 3 5 5 8 28 29 28 29 29 13 14 14 11 30 31 30 31 31 12 32 33 32 33 33 15 17 17 16 18 18 19 34 34 20 35 35 22 36 36 23 37 37 24 38 38 25 39 39 21 40 40 21 41 41 20 42 42 26 43 43 27 44 44 26 45 45 27 46 46 24 47 47 25 48 48 100.1179 101.6723 107.3951 105.8183 106.2429 109.3709 110.3198 108.4328 110.0042 109.2796 109.4047 111.6921 108.2922 108.8337 110.6774 110.2271 106.9732 119.6453 119.6583 120.6964 112.1666 108.9677 109.1926 110.1701 109.9078 106.254 112.1638 109.1081 109.18 110.0109 109.9425 106.2555 119.5552 119.5655 120.8793 119.5487 119.5664 120.8849 119.6513 120.9901 119.3586 119.6449 120.9799 119.3752 119.5655 121.0583 119.3762 119.5564 121.058 119.3857 119.5563 121.07 119.3737 119.5508 121.0644 119.3847 120.003 119.9967 120.0003 119.9974 120.0021 120.0005 120.0071 120.0011 119.9918 119.9992 120.0083 119.9926 120.0018 119.9982 120.0 120.0018 120.0093 119.9888 120.0018 120.0062 119.9921 119.9979 120.004 119.9981 120.0044 120.0022 119.9934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 7 7 7 4 4 4 6 6 6 9 9 9 4 4 4 10 10 10 4 4 4 1 1 28 28 29 29 7 7 14 14 7 7 13 13 2 2 30 30 31 31 3 3 32 32 33 33 9 9 17 17 9 9 15 15 10 10 18 18 10 10 16 16 8 8 34 34 8 8 35 35 11 11 36 36 12 12 37 37 11 11 38 38 12 12 39 39 13 13 40 40 14 14 41 41 15 15 43 43 16 16 44 44 17 17 45 45 18 18 46 46 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 4 4 4 4 4 4 7 7 7 7 7 7 4 4 4 9 9 9 4 4 4 10 10 10 8 8 8 8 8 8 13 13 13 13 14 14 14 14 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 21 21 21 21 21 21 21 21 26 26 26 26 27 27 27 27 26 26 26 26 27 27 27 27 2 3 5 2 3 5 8 28 29 8 28 29 1 3 5 11 30 31 1 2 5 12 32 33 13 14 13 14 13 14 19 34 19 34 20 35 20 35 15 17 15 17 15 17 16 18 16 18 16 18 22 36 22 36 24 38 24 38 23 37 23 37 25 39 25 39 21 40 21 40 21 41 21 41 26 43 26 43 27 44 27 44 26 45 26 45 27 46 27 46 20 42 20 42 19 42 19 42 24 47 24 47 25 48 25 48 22 47 22 47 23 48 23 48 68.7871 -170.0901 -50.2974 179.0886 -59.7886 60.0041 -164.6357 73.2414 -42.7098 -59.9982 177.8788 61.9276 -178.562 60.124 -60.0031 179.9995 57.7415 -57.918 -60.7946 59.95 -179.9986 179.9963 57.844 -57.888 89.9962 -90.0231 -149.2618 30.719 -31.1238 148.857 179.9946 -0.0471 0.014 179.9724 -179.9856 0.0895 -0.0051 -179.93 90.0022 -90.0253 -148.4262 31.5463 -31.6719 148.3005 89.9984 -90.024 -148.3647 31.6129 -31.682 148.2956 179.9887 -0.0812 0.0166 179.9467 -179.9826 0.0699 -0.0104 -179.958 179.9862 -0.0715 0.0089 179.9512 -179.9808 0.076 -0.0036 -179.9468 -0.0132 179.9709 -179.9722 0.0119 -0.0047 -179.9778 179.9214 -0.0516 -0.02 179.9754 -179.9512 0.0441 -0.0119 179.9818 -179.9552 0.0385 0.0076 -179.9793 179.956 -0.0308 0.0012 -179.9839 179.9454 -0.0398 0.0035 179.9936 -179.9806 0.0095 0.0054 -179.9846 179.9785 -0.0115 0.0174 179.9982 -179.978 0.0028 0.0097 179.9905 -179.9841 -0.0032 -0.0111 -179.992 179.9757 -0.0051 -0.0043 -179.9852 179.9809 0.0 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 257 288 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 48 48 48 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= 24310 NPrTT= 118967 LenC2= 18130 LenP2D= 50810. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 344 RedAO= T EigKep= 1.01D-03 NBF= 344 NBsUse= 344 1.00D-06 EigRej= -1.00D+00 NBFU= 344 Using GEDIIS/GDIIS optimizer. local minimum Step number 31 out of a maximum of 257 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00239 0.00267 0.00282 0.00535 0.00658 0.00692 0.00788 0.01101 0.01154 0.01619 0.01644 0.01731 0.02149 0.02155 0.02156 0.02156 0.02157 0.02157 0.02158 0.02158 0.02160 0.02161 0.02162 0.02166 0.02169 0.02173 0.02189 0.02195 0.02197 0.02201 0.02203 0.02205 0.02220 0.02243 0.02265 0.02676 0.04452 0.05762 0.05841 0.06124 0.06631 0.06827 0.07301 0.07715 0.08483 0.09072 0.09443 0.10409 0.11383 0.11583 0.11595 0.12900 0.13737 0.14045 0.14437 0.15936 0.15971 0.15985 0.15998 0.15999 0.15999 0.16001 0.16001 0.16001 0.16005 0.16006 0.16015 0.16025 0.16031 0.16137 0.19183 0.20252 0.20577 0.21622 0.21926 0.22003 0.22005 0.22020 0.22042 0.22044 0.22726 0.23001 0.23420 0.23557 0.23594 0.24717 0.24860 0.25137 0.25255 0.25719 0.25893 0.26457 0.27598 0.31852 0.32181 0.32372 0.33856 0.34170 0.34200 0.34241 0.34274 0.34404 0.35204 0.35218 0.35227 0.35234 0.35252 0.35260 0.35263 0.35266 0.35268 0.35270 0.35271 0.35274 0.35293 0.35382 0.35446 0.37254 0.42341 0.42363 0.42472 0.42771 0.42861 0.42931 0.46422 0.46462 0.46499 0.46531 0.46569 0.46666 0.47025 0.47059 0.47372 0.47407 0.47975 0.50250 0.60256 0.71998 RFO step: Lambda=-1.42167394D-07. 1 2 3 0.00221802 0.00000205 0.00000000 0.00000155 0.00000133 0.00000133 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 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 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 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 5.03750 3.13750 3.75428 4.39229 3.65751 4.41771 3.64536 3.04243 2.82605 2.08291 2.08295 2.68607 2.68595 2.85094 2.08899 2.08056 2.85245 2.07950 2.08274 2.68129 2.68580 2.68400 2.68262 2.66714 2.06934 2.66715 2.07332 2.67151 2.07346 2.66687 2.07178 2.66590 2.07335 2.66874 2.07244 2.67403 2.07017 2.67358 2.07036 2.07054 2.67067 2.07082 2.67416 2.07018 2.67634 2.07080 2.67280 2.07024 2.07110 2.07044 1.75381 1.55645 1.80494 1.69191 1.74754 1.76479 1.98732 1.86101 1.89377 1.95615 1.98919 1.91264 1.80620 1.79359 1.99105 2.01340 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-0.00004 -0.00014 -0.00001 -0.00011 0.00010 0.00007 0.00007 0.00005 0.00048 0.00038 0.00044 0.00035 0.00039 0.00029 -0.00041 -0.00040 -0.00042 -0.00041 -0.00039 -0.00039 -0.00014 -0.00010 -0.00004 0.00000 0.00007 0.00003 -0.00003 -0.00007 0.00001 0.00002 0.00000 0.00001 0.00002 0.00000 0.00002 0.00001 -0.00003 0.00001 0.00007 0.00011 -0.00008 -0.00008 -0.00006 -0.00006 0.00005 0.00003 0.00001 -0.00001 -0.00002 0.00001 -0.00003 -0.00001 0.00009 -0.00005 0.00012 -0.00001 -0.00003 0.00000 -0.00002 0.00002 0.00002 0.00004 -0.00002 0.00000 0.00004 0.00002 0.00004 0.00001 0.00001 0.00005 0.00003 0.00007 0.00001 0.00002 -0.00002 0.00000 -0.00008 -0.00012 0.00006 0.00002 0.00002 0.00001 -0.00002 -0.00003 0.00120 -0.00001 -0.00012 -0.00064 -0.00010 -0.00024 -0.00013 -0.00009 0.00000 0.00002 0.00005 0.00004 -0.00001 -0.00002 0.00001 0.00001 0.00004 0.00000 0.00002 -0.00002 0.00002 0.00003 -0.00002 0.00000 -0.00001 0.00002 0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00026 -0.00013 0.00037 0.00027 -0.00020 -0.00014 -0.00021 -0.00035 -0.00047 0.00002 0.00100 0.00030 -0.00028 0.00025 -0.00015 0.00000 -0.00008 0.00005 -0.00001 -0.00003 0.00017 0.00003 -0.00005 -0.00020 0.00005 0.00003 -0.00003 -0.00001 0.00011 0.00006 -0.00011 0.00000 0.00005 -0.00006 0.00001 -0.00007 0.00004 0.00003 0.00000 0.00004 -0.00004 0.00003 0.00000 -0.00003 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00002 -0.00004 -0.00002 0.00000 0.00002 0.00004 -0.00007 0.00003 0.00001 0.00001 -0.00002 -0.00004 0.00005 -0.00001 0.00002 -0.00003 0.00001 -0.00001 0.00004 -0.00003 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00002 -0.00001 -0.00001 -0.00028 -0.00100 -0.00012 0.00008 -0.00064 0.00024 0.00059 0.00078 0.00088 0.00084 0.00103 0.00113 0.00059 0.00109 0.00012 -0.00037 -0.00024 -0.00026 0.00177 0.00120 0.00160 -0.00140 -0.00144 -0.00148 -0.00178 -0.00188 -0.00203 -0.00213 -0.00230 -0.00240 -0.00011 -0.00013 -0.00001 -0.00003 0.00022 0.00021 0.00012 0.00011 0.00033 0.00010 0.00034 0.00012 0.00025 0.00002 -0.00051 -0.00052 -0.00051 -0.00052 -0.00056 -0.00057 -0.00027 -0.00021 -0.00005 0.00002 0.00021 0.00022 -0.00001 -0.00001 0.00001 -0.00002 0.00002 -0.00001 0.00004 0.00005 0.00003 0.00004 -0.00008 -0.00007 -0.00006 -0.00006 -0.00014 -0.00011 -0.00012 -0.00009 0.00005 0.00000 -0.00002 -0.00007 -0.00005 -0.00002 -0.00002 0.00001 0.00008 -0.00001 0.00007 -0.00002 -0.00005 -0.00001 -0.00006 -0.00002 0.00006 0.00005 0.00005 0.00005 0.00005 0.00006 0.00001 0.00002 0.00002 0.00004 0.00006 0.00008 0.00003 0.00004 0.00000 0.00001 -0.00008 -0.00010 0.00001 -0.00001 0.00002 0.00001 -0.00002 -0.00003 5.03870 3.13748 3.75416 4.39164 3.65740 4.41746 3.64523 3.04234 2.82605 2.08293 2.08300 2.68611 2.68594 2.85092 2.08900 2.08057 2.85249 2.07950 2.08276 2.68127 2.68582 2.68403 2.68260 2.66714 2.06933 2.66717 2.07333 2.67154 2.07346 2.66686 2.07177 2.66591 2.07335 2.66877 2.07244 2.67403 2.07018 2.67359 2.07036 2.07054 2.67065 2.07082 2.67418 2.07019 2.67636 2.07079 2.67279 2.07024 2.07111 2.07044 1.75408 1.55633 1.80530 1.69218 1.74733 1.76466 1.98711 1.86066 1.89330 1.95618 1.99019 1.91294 1.80591 1.79384 1.99090 2.01340 1.92441 2.09982 2.10478 2.07848 1.93248 1.83414 1.84054 1.98407 1.96355 1.89925 1.87046 1.87793 1.86071 1.95891 1.96423 1.92593 2.08864 2.11305 2.08137 2.10176 2.10403 2.07738 2.09931 2.08372 2.10012 2.10378 2.08770 2.09165 2.10469 2.08727 2.09122 2.10275 2.08465 2.09579 2.09459 2.09219 2.09590 2.10338 2.08613 2.09367 2.09907 2.09037 2.09374 2.09470 2.09291 2.09557 2.09098 2.09648 2.09572 2.09293 2.09268 2.09757 2.09650 2.09196 2.09473 2.10326 2.08651 2.09341 2.09566 2.09214 2.09538 2.08942 2.09661 2.09714 2.09066 2.09630 2.09623 0.67209 2.69844 -1.37482 2.47873 -1.77811 0.43183 -2.93701 1.21618 -0.78747 -1.18121 2.97198 0.96833 -1.81043 2.37822 0.16532 2.27258 0.12334 -1.88220 -1.40852 0.54112 2.73426 -2.93499 1.23811 -0.82798 1.40632 -1.71954 -2.86165 0.29567 -0.60747 2.54986 -3.13287 -0.00054 -0.00677 3.12556 3.13652 -0.01577 0.01047 3.14136 1.98773 -1.17114 -2.23559 0.88873 -0.06686 3.05746 1.49146 -1.64623 -2.73371 0.41178 -0.54856 2.59693 3.10794 -0.02770 -0.01669 3.13085 -3.11194 0.06370 0.01245 -3.09509 3.13666 -0.00618 -0.00877 3.13158 -3.13671 0.00225 0.00872 -3.13549 0.00006 3.14141 -3.13218 0.00917 -0.00743 3.13183 -3.13830 0.00096 0.00918 -3.13583 -3.13838 -0.00020 0.00446 -3.13611 -3.13588 0.00673 -0.00078 -3.13687 3.10668 -0.02941 -0.00437 3.13594 3.13986 -0.00301 0.00308 -3.13751 -3.13827 0.00433 0.00059 3.14119 -3.13866 0.00193 0.00266 3.13801 -3.13550 -0.00015 0.00002 -3.14116 3.14060 -0.00058 -0.00685 3.14099 3.12922 -0.00613 -0.00007 3.14111 -3.14038 0.00080 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000132 0.000015 0.008218 0.002218 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.729029e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 1 2 2 3 3 4 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 22 23 23 24 24 25 25 26 27 4 6 7 4 9 4 10 5 8 28 29 13 14 11 30 31 12 32 33 15 17 16 18 19 34 20 35 22 36 23 37 24 38 25 39 21 40 21 41 42 26 43 27 44 26 45 27 46 47 48 2.6657 1.6603 1.9867 2.3243 1.9355 2.3377 1.929 1.61 1.4955 1.1022 1.1022 1.4214 1.4213 1.5087 1.1054 1.101 1.5095 1.1004 1.1021 1.4189 1.4213 1.4203 1.4196 1.4114 1.095 1.4114 1.0972 1.4137 1.0972 1.4112 1.0963 1.4107 1.0972 1.4122 1.0967 1.415 1.0955 1.4148 1.0956 1.0957 1.4133 1.0958 1.4151 1.0955 1.4163 1.0958 1.4144 1.0955 1.096 1.0956 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 4 4 6 4 4 1 1 1 2 2 3 1 1 1 8 8 28 7 7 13 2 2 2 11 11 30 3 3 3 12 12 32 9 9 15 10 10 16 8 8 19 8 8 20 11 11 22 12 12 23 11 11 24 12 12 25 13 13 21 14 14 21 19 19 20 15 15 26 16 16 27 17 17 26 18 18 27 22 22 24 23 23 25 1 1 1 2 3 4 4 4 4 4 4 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 6 7 7 9 10 2 3 5 3 5 5 8 28 29 28 29 29 13 14 14 11 30 31 30 31 31 12 32 33 32 33 33 15 17 17 16 18 18 19 34 34 20 35 35 22 36 36 23 37 37 24 38 38 25 39 39 21 40 40 21 41 41 20 42 42 26 43 43 27 44 44 26 45 45 27 46 46 24 47 47 25 48 48 100.4861 89.1782 103.4152 96.9392 100.1265 101.1153 113.8649 106.6278 108.5048 112.0793 113.9722 109.5862 103.4875 102.7651 114.0786 115.3593 110.2653 120.308 120.5958 119.0901 110.7136 105.0867 105.4584 113.6904 112.5004 108.8176 107.1712 107.5977 106.6048 112.2339 112.5481 110.3481 119.6671 121.0724 119.2534 120.4261 120.5496 119.0239 120.2817 119.3859 120.3303 120.5363 119.6165 119.8444 120.5908 119.5906 119.8177 120.4794 119.4412 120.0794 120.0104 119.8723 120.0885 120.5158 119.5266 119.9574 120.2659 119.7736 119.9605 120.0172 119.9142 120.0685 119.8065 120.1168 120.0766 119.9151 119.9032 120.1814 120.1211 119.858 120.0209 120.5092 119.5474 119.9426 120.0725 119.8708 120.0567 119.7146 120.1284 120.156 119.7853 120.1093 120.1054 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 7 7 7 4 4 4 6 6 6 9 9 9 4 4 4 10 10 10 4 4 4 1 1 28 28 29 29 7 7 14 14 7 7 13 13 2 2 30 30 31 31 3 3 32 32 33 33 9 9 17 17 9 9 15 15 10 10 18 18 10 10 16 16 8 8 34 34 8 8 35 35 11 11 36 36 12 12 37 37 11 11 38 38 12 12 39 39 13 13 40 40 14 14 41 41 15 15 43 43 16 16 44 44 17 17 45 45 18 18 46 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 4 4 4 4 4 4 7 7 7 7 7 7 4 4 4 9 9 9 4 4 4 10 10 10 8 8 8 8 8 8 13 13 13 13 14 14 14 14 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 21 21 21 21 21 21 21 21 26 26 26 26 27 27 27 27 26 26 26 26 27 27 27 2 3 5 2 3 5 8 28 29 8 28 29 1 3 5 11 30 31 1 2 5 12 32 33 13 14 13 14 13 14 19 34 19 34 20 35 20 35 15 17 15 17 15 17 16 18 16 18 16 18 22 36 22 36 24 38 24 38 23 37 23 37 25 39 25 39 21 40 21 40 21 41 21 41 26 43 26 43 27 44 27 44 26 45 26 45 27 46 27 46 20 42 20 42 19 42 19 42 24 47 24 47 25 48 25 48 22 47 22 47 23 48 23 38.5238 154.6666 -78.7645 142.0161 -101.841 24.7278 -168.3117 69.6376 -45.1689 -67.7263 170.223 55.4165 -103.7636 136.1999 9.4649 130.2304 7.0805 -107.8273 -80.8034 30.935 156.5701 -168.0825 71.0209 -47.3548 80.6786 -98.4144 -163.8441 17.0629 -34.6732 146.2338 -179.4937 -0.0237 -0.3871 179.0829 179.6966 -0.9154 0.5927 179.9807 113.8696 -67.1068 -128.1096 50.9139 -3.8453 175.1783 85.4835 -94.2925 -156.6011 23.6229 -31.3984 148.8256 178.0877 -1.5752 -0.9538 179.3834 -178.3134 3.6374 0.7142 -177.335 179.7168 -0.3528 -0.5038 179.4265 -179.7228 0.1266 0.4981 -179.6525 0.0079 179.9935 -179.4571 0.5285 -0.4176 179.4467 -179.8042 0.0601 0.5234 -179.67 -179.8146 -0.008 0.2587 -179.685 -179.6712 0.3851 -0.0493 -179.7289 177.9956 -1.6839 -0.2472 179.6771 179.9041 -0.1716 0.173 -179.7693 -179.8125 0.2451 0.0311 179.9735 -179.833 0.1093 0.1513 179.7927 -179.6548 -0.0134 -0.0005 -179.9775 179.9431 -0.0339 -0.3876 179.9711 179.2906 -0.3507 -0.0053 179.9717 -179.9295 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 411.39226099999973 AuxInfo=1/0/N:26,27,21,22,24,23,25,19,20,15,17,16,18,13,14,9,10,7,11,12,8,5,6,4,2,3,1/E:(1,2)(4,5,6,7)(8,9)(10,11,12,13)(14,15)(16,17)(19,20)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.3,20.3,21.3,22.1,23.1,24.4,27.3/rA:48S3SSP4O1O1CC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2s3;s4;s1;s1;s7;s2;s3;s9;s10;s8;s8;s11;s12;s11;s12;s13;s14;s19s20;s15;s16;s17;s18;s22s24;s23s25;s7;s7;s9;s9;s10;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.420228 0.000000 3.439283 3.449547 0.000000 2.085430 2.106047 2.104964 0.000000 2.934590 2.967613 2.968866 1.507999 0.000000 1.499886 3.645780 4.615725 2.774466 3.084299 0.000000 1.806201 4.901312 3.692617 3.022498 3.349107 2.670551 0.000000 2.742307 6.106905 5.164021 4.399480 4.636352 3.144960 1.501169 0.000000 4.952369 1.803402 3.809342 3.123827 3.485621 5.202626 6.145637 7.489519 0.000000 3.824945 3.817058 1.803238 3.131448 4.429395 5.174810 4.386543 5.662181 4.441584 0.000000 6.152287 2.749557 5.190274 4.512354 4.899410 6.267110 7.507500 8.790223 1.503785 5.526370 0.000000 5.206304 5.198402 2.749443 4.517873 5.671415 6.611839 5.469436 6.682191 5.526400 1.503878 6.516697 0.000000 3.526364 6.691481 6.138529 5.068913 4.958111 3.335241 2.500129 1.390194 8.040453 6.840904 9.311962 7.933814 0.000000 3.526686 6.921303 5.789924 5.320844 5.809996 4.137192 2.500151 1.390026 8.381976 5.916037 9.638995 6.767024 2.416145 0.000000 6.855570 3.532891 5.604927 5.305685 5.944893 7.160126 8.244043 9.540710 2.500052 5.555512 1.388757 6.335238 10.203944 10.246589 0.000000 6.314436 5.613864 3.532760 5.310429 6.390469 7.633541 6.710978 7.989824 5.557052 2.500160 6.335842 1.388883 9.199730 8.136175 5.927520 0.000000 6.838523 3.533230 6.301151 5.305960 5.421021 6.658344 8.223406 9.419560 2.500151 6.781517 1.388719 7.847528 9.763830 10.363016 2.415950 7.714000 0.000000 5.623633 6.308337 3.533142 5.310720 6.390841 7.107311 5.517075 6.546787 6.780188 2.500259 7.846913 1.388737 7.867078 6.414321 7.713430 2.416142 9.153461 0.000000 4.727612 7.941439 7.466529 6.414718 6.331837 4.432367 3.781915 2.407693 9.361305 8.041646 10.587572 9.088358 1.394875 2.789912 11.467683 10.395355 10.995473 8.910276 0.000000 4.727987 8.136184 7.182798 6.615712 7.018985 5.063531 3.781988 2.407597 9.656362 7.271336 10.876470 8.090022 2.789766 1.395023 11.505823 9.467273 11.530972 7.658220 2.415965 0.000000 5.225780 8.589269 7.918547 7.084061 7.240961 5.186747 4.281173 2.780004 10.096034 8.228300 11.308698 9.156953 2.415808 2.416197 12.068033 10.514769 11.820018 8.818855 1.394618 1.394998 0.000000 8.081702 4.736263 6.992579 6.628729 7.231367 8.279424 9.548102 10.799179 3.781827 6.844464 2.405337 7.559743 11.425522 11.487389 1.394799 7.048275 2.789790 8.939894 12.655259 12.711328 13.254094 0.000000 7.576229 7.001498 4.736226 6.632729 7.644013 8.940759 7.803440 9.026264 6.845816 3.781985 7.560350 2.405426 10.274730 9.064508 7.048979 1.394905 8.940029 2.789904 11.430322 10.356221 11.467042 8.073830 0.000000 8.067305 4.736542 7.562123 6.628978 6.807242 7.849584 9.530342 10.692362 3.781859 7.872260 2.405232 8.865587 11.034304 11.591433 2.789601 8.605153 1.394846 10.208390 12.229063 12.734175 13.028755 2.415975 9.768463 0.000000 7.010902 7.569653 4.736504 6.632956 7.644339 8.495910 6.804091 7.778054 7.871088 3.781990 8.864993 2.405241 9.100978 7.557322 8.605069 2.789720 10.207942 1.394914 10.098720 8.733410 9.935153 9.768688 2.415950 11.206372 0.000000 8.623057 5.235446 7.860150 7.199840 7.602114 8.586349 10.129158 11.325880 4.281188 7.899476 2.777403 8.739661 11.805216 12.109801 2.415826 8.314716 2.416089 10.113321 13.006926 13.284157 13.701467 1.394768 9.383684 1.394988 11.008866 0.000000 7.876489 7.868365 5.235307 7.203469 8.199338 9.321545 7.843677 8.933342 7.899344 4.281247 8.739485 2.777369 10.230702 8.810459 8.315094 2.415837 10.112812 2.416156 11.296626 10.028671 11.205708 9.383893 1.394639 11.008449 1.394998 10.680805 0.000000 2.388192 5.182440 3.260085 3.262205 3.795827 3.585493 1.095170 2.148009 6.308028 3.795954 7.695456 4.669901 3.357233 2.648616 8.294076 5.965447 8.559916 4.548848 4.516881 4.018339 4.779091 9.631595 6.957439 9.861494 5.788998 10.343987 6.882551 0.000000 2.395685 4.968723 3.703818 2.966387 2.789109 2.920518 1.095289 2.142455 5.986314 4.804018 7.407354 5.863162 2.642357 3.351616 8.266772 7.008289 8.041223 5.987774 4.011278 4.510173 4.771664 9.588998 8.096474 9.395286 7.231282 10.095376 8.193961 1.760511 0.000000 5.141192 2.395462 4.070809 3.226671 3.083167 5.224071 6.151353 7.487100 1.095964 5.072508 2.144542 6.153605 7.889942 8.513765 3.350121 6.243889 2.643550 7.329640 9.226969 9.765863 10.084372 4.508839 7.496556 4.011767 8.422279 4.771304 8.495331 6.404420 5.803702 0.000000 5.162856 2.398282 3.254445 3.231738 3.723132 5.689910 6.176946 7.603104 1.095624 3.845706 2.140980 4.726275 8.289517 8.416414 2.639230 4.617701 3.346912 6.012236 9.640318 9.749792 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2.843873 6.370156 4.368335 4.425228 4.184977 5.998720 6.854809 1.508651 6.440336 0.000000 6.122215 4.956997 2.778295 4.650899 5.910795 7.150149 7.245119 8.566489 6.629253 1.509452 7.778571 0.000000 3.542954 6.594924 7.237825 5.421030 5.179643 3.318661 2.530279 1.421409 6.510063 8.150914 6.564630 9.541692 0.000000 3.740729 7.433021 6.838958 5.725780 5.712917 4.484954 2.533858 1.421344 7.823683 7.869558 8.220719 9.052063 2.450532 0.000000 6.617101 3.871398 7.473105 5.638072 5.652405 5.535519 7.408154 8.238825 2.531452 7.396138 1.418877 8.626482 7.867937 9.615275 0.000000 7.191853 5.373674 3.517305 5.333373 6.394733 8.094846 8.218838 9.612980 6.844263 2.543065 8.053568 1.420312 10.535971 10.191059 8.726719 0.000000 4.664765 3.407435 6.772575 4.592990 4.722884 3.306063 5.472294 6.070949 2.551340 6.854654 1.421263 8.293402 5.593426 7.427477 2.450330 8.780192 0.000000 6.637593 6.129521 3.615463 5.601087 6.893013 7.822547 7.747535 8.958451 7.871839 2.544002 8.973062 1.419582 10.037909 9.236433 9.884118 2.447236 9.353022 0.000000 4.757048 7.914679 8.566867 6.811135 6.582842 4.452213 3.826073 2.456754 7.808897 9.431469 7.718661 10.808164 1.411389 2.824246 8.959167 11.854559 6.625609 11.220185 0.000000 4.909203 8.626907 8.234492 7.057525 7.010509 5.380487 3.830454 2.459832 8.933930 9.191874 9.169020 10.380947 2.829671 1.411397 10.527082 11.551139 8.233506 10.512218 2.448318 0.000000 5.333662 8.841366 9.009934 7.527305 7.385279 5.369018 4.336790 2.841340 8.930082 9.902854 8.950325 11.192735 2.451030 2.447771 10.235596 12.322740 7.885708 11.439946 1.415037 1.414800 0.000000 7.404813 5.039239 8.732486 6.812166 6.845822 6.102755 8.225083 8.864819 3.835573 8.566268 2.460356 9.824344 8.300048 10.240243 1.413702 9.977829 2.833015 11.035063 9.235508 11.012259 10.560285 0.000000 8.497492 6.774440 4.720796 6.690970 7.692850 9.464226 9.476847 10.858568 8.210649 3.840905 9.422749 2.458105 11.840832 11.347871 10.035565 1.411245 10.178762 2.825011 13.144530 12.704359 13.546118 11.282922 0.000000 5.724269 4.684855 8.136009 5.971227 6.097315 4.183594 6.534340 6.896404 3.841832 8.097224 2.452716 9.527047 6.187293 8.220535 2.820308 10.018203 1.410735 10.556164 6.996589 8.846332 8.304556 2.446900 11.404087 0.000000 8.034759 7.389464 4.795339 6.907291 8.112773 9.233406 9.072020 10.284460 9.086080 3.842616 10.220909 2.458779 11.400811 10.499688 11.057915 2.825916 10.677925 1.412238 12.576251 11.768394 12.749090 12.228950 2.447754 11.880556 0.000000 7.024493 5.376580 9.026918 6.955283 7.036463 5.539390 7.847215 8.272494 4.348846 8.880881 2.840610 10.235356 7.554936 9.614232 2.447169 10.570677 2.454505 11.345324 8.344151 10.246376 9.675083 1.413255 11.919065 1.416258 12.612270 0.000000 8.870787 7.669038 5.256825 7.379489 8.467755 9.975610 9.861948 11.165533 9.237909 4.351263 10.424449 2.841814 12.238554 11.491096 11.128929 2.449185 11.052370 2.448819 13.479388 12.807053 13.745522 12.344560 1.415106 12.269412 1.414383 12.877306 0.000000 2.486615 5.424530 4.316203 3.336109 3.290779 3.752348 1.102226 2.190066 5.914278 5.642158 6.715266 6.804520 3.461161 2.697595 8.117436 7.793954 6.345478 7.200625 4.635768 4.099385 4.893173 9.040690 8.970724 7.488653 8.461137 8.766628 9.271481 0.000000 2.475791 4.684696 4.814125 3.004134 2.478409 2.938266 1.102247 2.205311 4.653298 6.045907 5.292138 7.379861 2.774184 3.428777 6.668534 8.201156 4.885268 8.058592 4.156730 4.620146 4.912781 7.528245 9.497182 6.004389 9.375279 7.244566 10.029378 1.808721 0.000000 4.332790 2.466136 4.844905 2.800898 2.344204 3.904504 4.624252 5.749762 1.105448 5.504454 2.199595 6.818338 5.784536 7.076267 3.336885 7.111413 2.858191 8.002851 7.113957 8.198943 8.217927 4.545054 8.477738 4.201035 9.239349 4.892664 9.451903 5.132062 3.765227 0.000000 5.673527 2.468633 5.281535 3.774581 3.671064 5.235369 6.272951 7.459315 1.100984 5.535296 2.181626 6.659943 7.514738 8.754754 2.642166 6.643038 3.475435 7.991169 8.829693 9.906628 9.942562 4.052477 7.943590 4.632342 9.102168 4.867461 9.084262 6.680850 5.488607 1.794251 0.000000 4.206690 3.809825 2.493127 3.459752 5.003429 5.201632 5.647875 6.836931 5.660191 1.100422 6.592175 2.178624 7.730597 7.354740 7.625873 3.438596 6.787845 2.694244 8.934172 8.614024 9.333971 8.687147 4.613258 7.955682 4.089682 8.836811 4.875214 5.396096 5.921436 5.814156 6.036615 0.000000 4.854649 2.823627 2.480130 3.188656 4.561465 5.500725 6.174324 7.510691 4.572685 1.102140 5.630262 2.183809 8.241162 8.282455 6.471607 2.727195 6.177269 3.420793 9.551780 9.589604 10.165830 7.647379 4.111829 7.393241 4.602350 8.057693 4.880008 6.041583 6.122611 4.913122 4.683812 1.808063 0.000000 3.509375 5.977553 7.115338 5.071431 4.739368 2.882473 2.734267 2.178775 5.668954 7.976167 5.610551 9.419282 1.095049 3.441555 6.871133 10.318765 4.626444 10.055923 2.179931 3.924677 3.444792 7.270343 11.667590 5.201584 11.436742 6.540357 12.181392 3.792674 2.588410 4.965693 6.677389 7.637746 7.923423 0.000000 3.867860 7.530703 6.383812 5.640839 5.726440 4.955193 2.745102 2.182953 8.100953 7.467887 8.661338 8.528252 3.445148 1.097154 10.075793 9.692873 7.992161 8.595868 3.921396 2.176469 3.441080 10.807485 10.771391 8.896394 9.796576 10.277706 10.821432 2.461932 3.730552 7.360970 8.969923 6.959700 8.009024 4.348160 0.000000 7.236244 4.069995 7.490383 5.880207 5.850080 6.328221 7.995412 8.949430 2.730986 7.399031 2.180513 8.503986 8.683800 10.316959 1.097226 8.426132 3.444451 9.828860 9.836997 11.304812 11.091065 2.178314 9.672316 3.917528 10.917173 3.440413 10.849896 8.603224 7.214936 3.592598 2.376657 7.773007 6.417165 7.705129 10.701935 0.000000 7.141865 4.815012 3.538223 5.023618 5.956075 7.882991 8.128121 9.563424 6.104861 2.745623 7.333554 2.179450 10.386542 10.276472 7.909399 1.096336 8.188372 3.440081 11.743823 11.648269 12.325684 9.190487 2.178182 9.425047 3.922241 9.883099 3.442992 7.795812 7.968219 6.429756 5.778561 3.770202 2.530275 10.063830 9.868771 7.523631 0.000000 3.633865 3.238337 6.190400 3.947801 4.147630 2.236778 4.441756 5.010381 2.768332 6.391766 2.185659 7.879013 4.600283 6.349664 3.445577 8.511239 1.097168 8.842019 5.685654 7.176105 6.893959 3.929744 9.921309 2.178509 10.207577 3.447690 10.695413 5.346715 3.948671 2.779130 3.838995 6.224712 5.863824 3.697289 6.910107 4.352317 8.024891 0.000000 6.117666 6.216204 3.713299 5.519596 6.875674 7.380628 7.262979 8.362129 8.009290 2.749109 9.033569 2.180010 9.472941 8.528008 10.041301 3.441121 9.247663 1.096689 10.582085 9.748661 10.711254 11.132417 3.921699 10.416706 2.178057 11.306660 3.442164 6.710053 7.708801 8.080977 8.273517 2.473187 3.739364 9.582344 7.862520 10.104176 4.345882 8.638258 0.000000 5.500577 8.353332 9.380547 7.479947 7.195344 4.897228 4.702872 3.447528 8.072525 10.183276 7.793978 11.602021 2.174322 3.919730 8.933581 12.610233 6.618120 12.078626 1.095488 3.441282 2.179616 9.053741 13.932251 6.782047 13.453872 8.064922 14.325140 5.594272 4.869622 7.422874 9.096791 9.698476 10.211765 2.508384 5.016881 9.863273 12.438450 5.787983 11.465873 0.000000 5.733880 9.523802 8.835370 7.874436 7.878359 6.340885 4.708114 3.450722 9.929993 9.786771 10.209865 10.887399 3.925249 2.175923 11.578659 12.099672 9.286347 10.889505 3.442144 1.095585 2.180644 12.077470 13.186978 9.902291 12.086796 11.307539 13.184299 4.791648 5.560384 9.196953 10.888799 9.170604 10.274832 5.020258 2.503763 12.344437 12.277455 8.219001 10.069435 4.347965 0.000000 6.371278 9.866558 10.090120 8.612401 8.464855 6.323016 5.432471 3.937017 9.923696 10.949117 9.858914 12.232330 3.443372 3.440748 11.104523 13.383201 8.733412 12.439450 2.181456 2.180812 1.095682 11.337549 14.599028 9.030143 13.739793 10.374848 14.767245 5.969895 5.989591 9.227009 10.946732 10.345903 11.215175 4.349978 4.345898 11.994913 13.400454 7.777861 11.677301 2.511904 2.512837 0.000000 8.480216 5.915940 9.605341 7.776178 7.787473 7.191905 9.302400 9.951702 4.708297 9.372083 3.450837 10.558277 9.367976 11.331178 2.178082 10.605117 3.928838 11.800969 10.278199 12.094567 11.616257 1.095831 11.860790 3.442259 12.942237 2.180668 12.972479 10.102680 8.582755 5.456679 4.730714 9.543900 8.401888 8.327482 11.898553 2.505602 9.768686 5.025513 11.959119 10.053793 13.162553 12.373415 0.000000 9.348601 7.306681 5.490359 7.364713 8.244814 10.239225 10.277914 11.695411 8.590046 4.716720 9.810745 3.448684 12.639915 12.243576 10.302047 2.175106 10.682446 3.920503 13.972267 13.616596 14.428200 11.562568 1.095493 11.896259 3.441175 12.307815 2.180332 9.790480 10.210853 8.897747 8.189505 5.568086 4.817155 12.408527 11.689469 9.829583 2.506130 10.513915 5.017191 14.733066 14.128884 15.493292 12.060974 0.000000 5.720872 5.375126 8.627456 6.434947 6.594855 4.080840 6.499221 6.629517 4.720581 8.600585 3.443269 10.063810 5.779812 7.885860 3.916087 10.674105 2.171566 10.995957 6.410526 8.359962 7.704248 3.440136 12.066463 1.095818 12.353171 2.180795 12.846431 7.518991 6.088896 4.946958 5.600499 8.334579 7.988577 4.851158 8.643707 5.013294 10.159874 2.501340 10.753184 6.097651 9.398927 8.343963 4.348781 12.626135 0.000000 8.590430 8.297649 5.603482 7.710712 8.930674 9.857028 9.606496 10.733445 10.033638 4.718674 11.139415 3.449201 11.898941 10.815499 12.017614 3.921435 11.514832 2.176160 13.009309 12.029483 13.073904 13.160010 3.441560 12.696833 1.095522 13.478492 2.180089 8.947847 10.008117 10.155123 10.106291 4.785776 5.549053 12.019999 10.050709 11.922059 5.017760 10.989184 2.505497 13.920183 12.256362 14.027471 13.895880 4.348016 13.108620 0.000000 7.884061 6.422928 10.078417 7.998872 8.084640 6.329336 8.702832 8.999262 5.444785 9.879726 3.936588 11.231808 8.170048 10.309905 3.441434 11.582285 3.446374 12.313632 8.818849 10.831591 10.152818 2.180224 12.920746 2.183223 13.581309 1.095981 13.863620 9.663969 8.137375 5.968006 5.942784 9.785671 9.058826 7.170645 11.032421 4.346828 10.905825 4.351131 12.246875 8.424445 11.884147 10.766805 2.514290 13.308793 2.513794 14.429124 0.000000 9.944767 8.736514 6.295663 8.451853 9.497605 11.067229 10.901665 12.197197 10.276706 5.446888 11.469381 3.937441 13.294975 12.477838 12.133326 3.441927 12.126062 3.441840 14.527080 13.785658 14.758596 13.350237 2.181394 13.337464 2.180700 13.916439 1.095629 10.275336 11.077061 10.496527 10.077345 5.950921 5.955513 13.255739 11.770550 11.812261 4.348124 11.784404 4.347327 15.386925 14.123721 15.773138 13.945760 2.512822 13.925273 2.512640 14.898336 0.000000 0.1423036 0.0804151 0.0548586 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= 311 311 311 311 311 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 24310 NPrTT= 118967 LenC2= 17691 LenP2D= 49464. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 344 RedAO= T EigKep= 1.07D-03 NBF= 344 NBsUse= 344 1.00D-06 EigRej= -1.00D+00 NBFU= 344 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= 302 302 304 304 305 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -2496.05083560293 -2494.44637853951 1.604457063416 -2496.07259948967 -1.626220950160 -2496.72531850181 -0.652719012141 -2496.80179613019 -0.076477628374 -2496.90456011133 -0.102763981145 -2496.91875078514 -0.014190673806 -2496.92177755971 -0.003026774570 -2496.92242221466 -0.000644654953 -2496.92248117274 -0.000058958080 -2496.92250818768 -0.000027014936 -2496.92251736134 -0.000009173667 -2496.92271007290 -0.000192711557 -2496.92271891897 -0.000008846069 -2496.92271585293 0.000003066043 -2496.92271943680 -0.000003583868 -2496.92271959842 -0.000000161626 -2496.92271960218 -0.000000003762 -2496.92271960240 -0.000000000216 -2496.92271960254 -0.000000000136 -2496.92271960255 -0.000000000016 -2496.92271960 21 2.490844114712e+03 -1.184346621004e+04 3.877303583969e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 377782 IEndB= 377782 NGot= 939524096 MDV= 939281635 LenX= 939281635 LenY= 939162858 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. 3.53840972e-01 2.21788191e+00 -7.80336041e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 16 16 16 15 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.035244758 0.114967730 -0.106791984 0.012034626 -0.023803200 -0.072579757 -0.000349699 0.039338372 0.049820677 0.053397884 0.031016731 0.007890282 -0.014434423 -0.048705547 0.091330398 -0.012458362 -0.153542869 0.001038138 -0.031679566 0.020627481 0.040652223 0.025745049 0.006467867 0.005205751 0.018880673 0.011620437 0.038273595 0.003395779 0.006914876 -0.038493517 -0.028102256 0.006782761 0.006227561 -0.003405626 -0.028177523 -0.000164214 -0.000929937 -0.014561983 0.008130054 -0.005634115 0.009989838 -0.010273246 0.006582129 0.011548929 -0.008273891 0.014599001 0.003612282 0.001670688 0.002294534 -0.015627206 0.003566782 -0.013309563 0.007092162 0.000201499 -0.004004207 -0.009750796 0.004494976 -0.005411882 0.007807523 -0.007986953 -0.011716563 -0.003966042 -0.004170821 0.006528482 0.008976005 -0.006259346 0.011782114 0.004248231 0.001216494 0.003829570 -0.011517194 0.002257493 -0.010463460 0.006905331 -0.000054282 0.011248884 -0.004126204 -0.005345001 0.001067226 0.012908690 0.001712915 0.003697532 0.004526118 -0.002725520 0.004572662 -0.004442723 0.004900736 -0.002330806 -0.003553053 0.003205766 -0.000509123 0.006290442 0.000528561 -0.004855732 0.000110837 -0.003221983 0.005262253 -0.003082165 -0.001770802 0.005012771 -0.001926735 0.002751627 0.003744437 0.005823978 -0.001475957 -0.003838844 0.005531843 -0.000066048 0.004030067 -0.005356565 -0.000158525 -0.005158415 -0.002583759 0.003290233 -0.005178153 -0.004291609 -0.000693473 -0.002202595 -0.005424904 0.002122524 -0.003471571 0.003774057 -0.004102621 -0.005937683 -0.001871745 -0.002109043 0.003761836 0.004213037 -0.003364893 0.005851837 0.002689397 0.000570577 0.002095981 -0.005989364 0.001008512 -0.005162074 0.003953294 -0.000056449 0.005696936 -0.001919493 -0.002686656 0.000677148 0.006482429 0.000756919 0.153542869 0.024607759 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2497.05646173912 -2497.05662856869 -0.000166829572 -2497.05651779586 0.000110772831 -2497.05662692197 -0.000109126104 -2497.05663463524 -0.000007713274 -2497.05683759660 -0.000202961363 -2497.05684143791 -0.000003841307 -2497.05682944411 0.000011993802 -2497.05684466522 -0.000015221116 -2497.05684657502 -0.000001909797 -2497.05684679193 -0.000000216911 -2497.05684679281 -0.000000000879 -2497.05684679335 -0.000000000542 -2497.05684679344 -0.000000000093 -2497.05684679355 -0.000000000102 -2497.05684679 15 2.487617170756e+03 -1.159967492706e+04 3.758311762813e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 377782 IEndB= 377782 NGot= 939524096 MDV= 939281635 LenX= 939281635 LenY= 939162858 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. (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 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V V V V V V -88.188169 -88.108353 -88.102966 -76.453228 -18.772139 -18.771273 -9.950445 -9.944338 -9.938292 -9.935936 -9.931371 -9.920480 -9.919453 -9.919374 -9.918965 -9.918437 -9.918403 -9.917808 -9.916256 -9.915955 -9.914302 -9.913452 -9.905745 -9.904479 -9.904006 -9.900938 -9.895957 -7.784913 -7.707871 -7.702553 -6.427107 -5.806018 -5.801903 -5.799214 -5.731386 -5.726997 -5.725816 -5.721501 -5.717122 -5.712146 -4.643719 -4.643510 -4.641500 -0.907543 -0.898106 -0.794470 -0.789896 -0.777627 -0.738282 -0.726641 -0.724069 -0.687320 -0.683668 -0.680685 -0.670546 -0.665320 -0.662643 -0.612679 -0.595578 -0.592113 -0.559603 -0.556090 -0.542449 -0.537710 -0.533660 -0.523782 -0.505633 -0.472349 -0.469985 -0.456511 -0.432939 -0.431772 -0.425070 -0.423193 -0.418419 -0.408673 -0.401655 -0.394389 -0.391665 -0.386883 -0.384535 -0.383663 -0.376635 -0.374988 -0.371856 -0.369216 -0.364861 -0.358620 -0.350215 -0.335757 -0.332674 -0.329772 -0.326113 -0.317619 -0.314984 -0.314311 -0.311755 -0.307427 -0.304241 -0.301343 -0.294750 -0.288266 -0.251369 -0.244340 -0.239977 -0.234819 -0.234071 -0.230783 -0.225116 -0.222234 -0.213690 -0.210305 -0.207195 -0.156806 -0.080969 -0.073769 -0.070304 -0.059135 -0.051641 -0.049484 -0.046059 -0.033481 -0.024837 -0.021158 -0.005559 0.007699 0.033743 0.081220 0.085210 0.087649 0.092142 0.100291 0.104711 0.109517 0.112883 0.120641 0.123498 0.125381 0.128458 0.130499 0.136065 0.142116 0.143197 0.144841 0.148476 0.150633 0.156458 0.159906 0.164503 0.171246 0.174612 0.180599 0.185073 0.198230 0.203572 0.210020 0.221492 0.224848 0.227484 0.239847 0.246785 0.250611 0.251692 0.255688 0.258992 0.268580 0.269391 0.275404 0.280652 0.282417 0.287542 0.292860 0.297075 0.298761 0.310996 0.320454 0.325980 0.326909 0.330845 0.335176 0.337023 0.341741 0.343592 0.347354 0.350412 0.351677 0.356129 0.357386 0.359012 0.360700 0.364500 0.368214 0.372335 0.378796 0.382198 0.387701 0.388526 0.392236 0.392816 0.394495 0.403772 0.406871 0.411015 0.411617 0.420948 0.423354 0.428437 0.430693 0.432355 0.436255 0.440049 0.445105 0.454483 0.461324 0.466940 0.476530 0.482594 0.486592 0.491866 0.496710 0.500471 0.505724 0.521704 0.542096 0.560015 0.572781 0.575853 0.594195 0.597606 0.600572 0.605217 0.606595 0.610781 0.612287 0.617847 0.622535 0.629618 0.630880 0.638395 0.647347 0.655487 0.659225 0.667289 0.681535 0.691838 0.706805 0.713962 0.715093 0.723250 0.742510 0.751132 0.762831 0.770009 0.780410 0.799270 0.808024 0.814139 0.835712 0.859000 0.893146 0.900545 0.903587 0.905193 0.916715 0.921198 0.922893 0.927538 0.936994 0.955515 0.958432 0.978854 0.994165 1.010745 1.014953 1.033055 1.034866 1.038863 1.088373 1.090249 1.094606 1.133513 1.141093 1.148125 1.158755 1.170272 1.171896 1.192559 1.200145 1.212517 1.230602 1.264701 1.280157 1.289683 1.299481 1.305691 1.328949 1.424709 1.469171 1.475496 1.478773 1.519507 4.652203 4.661533 4.765053 5.067806 5.080655 5.110197 5.120609 5.129935 5.144014 5.172968 5.203791 5.254933 6.233516 7.295673 7.303540 7.352987 22.290890 22.297910 22.303674 22.508017 22.512677 22.525895 22.538447 22.542068 22.559389 22.598453 22.602970 22.614059 22.644960 22.651754 22.657731 22.660128 22.666616 22.689363 22.760158 22.764559 22.784990 41.382502 41.427840 166.597243 191.511249 191.525394 191.581067 121.096609 121.096318 121.096315 106.131383 29.120734 29.119987 15.956345 15.955017 15.956358 15.956023 15.955774 15.955195 15.956352 15.954780 15.956174 15.956090 15.955211 15.956058 15.956013 15.956229 15.955827 15.955022 15.955222 15.956056 15.956347 15.955938 15.954211 18.398549 18.394546 18.394495 15.602313 17.461230 17.468691 17.472259 17.454631 17.461606 17.454949 17.461488 17.475128 17.474563 14.666010 14.669620 14.672867 2.679940 2.777051 1.489809 1.498980 1.491870 1.648395 1.639283 1.674176 1.608643 1.608706 1.904951 1.624463 1.970529 1.967483 1.777613 2.089643 2.005099 1.431885 1.430512 1.438260 1.523077 1.524324 1.654602 2.279477 1.011405 1.025579 1.015854 1.193358 1.201782 1.334820 1.348914 1.214429 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3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S 0.74125 1.22703 0.98141 1.00461 1.14094 0.82607 1.79552 1.79573 1.79745 0.21132 0.21064 0.21149 0.65641 0.66810 0.67792 0.51035 0.40190 0.60861 0.74115 1.22719 0.97962 1.00747 1.08332 0.91167 1.79177 1.80061 1.79965 0.21314 0.21122 0.21152 0.59246 0.71722 0.70151 0.59113 0.72326 0.73835 0.74117 1.22716 0.97986 1.00755 1.08641 0.91754 1.80608 1.78838 1.79719 0.21054 0.21355 0.21171 0.78629 0.54790 0.67479 0.85431 0.54136 0.61304 0.74255 1.22681 0.95994 1.02278 1.03852 0.71221 1.82734 1.82665 1.83000 0.16688 0.16651 0.16590 0.51132 0.50909 0.54633 0.52895 0.41848 0.25305 1.13277 0.85907 0.96733 1.03241 1.15648 1.12012 1.00763 0.49356 0.45776 0.36920 1.13287 0.85898 0.97932 1.03043 1.04694 0.97405 1.21771 0.43702 0.36756 0.51200 1.17438 0.81401 0.72003 0.86806 0.90226 0.91713 0.81084 0.22911 0.25496 0.16450 1.17439 0.81404 0.75401 0.37762 0.89596 0.89730 0.79586 -0.17812 -0.21244 0.18546 1.17436 0.81407 0.71564 0.89480 0.94767 0.82341 0.86054 0.32159 0.13250 0.17357 1.17434 0.81409 0.71506 0.88290 0.92661 0.88936 0.82253 0.30137 0.13225 0.18581 1.17441 0.81405 0.75687 0.36527 0.91500 0.84289 0.82267 -0.23967 -0.06689 0.07351 1.17441 0.81403 0.75569 0.37643 0.87983 0.88020 0.81877 -0.09755 -0.19826 0.10338 1.17442 0.81403 0.75637 0.55497 0.94001 0.90192 0.76071 0.18453 0.01794 0.22534 1.17441 0.81407 0.75440 0.54696 0.90531 0.93021 0.76886 0.05867 0.19993 0.23713 1.17441 0.81407 0.75429 0.54622 0.91218 0.87821 0.81483 0.11680 0.16895 0.23885 1.17441 0.81405 0.75510 0.55078 0.87651 0.92658 0.80094 0.16959 0.07749 0.20504 1.17440 0.81396 0.75474 0.58243 0.95357 0.85788 0.79541 0.20943 0.07183 0.14796 1.17441 0.81407 0.75504 0.54525 0.87837 0.92040 0.80567 0.18687 0.06270 0.22654 1.17442 0.81415 0.75724 0.51847 0.90660 0.93411 0.76222 -0.02100 0.14759 0.22553 1.17442 0.81416 0.75659 0.51696 0.93098 0.90700 0.76588 0.15197 -0.02657 0.22654 1.17443 0.81417 0.75729 0.53283 0.91695 0.91903 0.76160 0.05452 0.06717 0.23393 1.17442 0.81417 0.75627 0.51431 0.93284 0.86471 0.80624 0.14109 0.06065 0.15228 1.17442 0.81416 0.75720 0.51655 0.88395 0.91602 0.80311 0.14901 -0.00181 0.20272 1.17442 0.81415 0.75720 0.51905 0.91719 0.87427 0.81149 0.03514 0.11694 0.20764 1.17442 0.81416 0.75700 0.51632 0.88002 0.92001 0.80291 0.12054 0.03289 0.19755 1.17443 0.81417 0.75655 0.53036 0.91035 0.87924 0.80895 -0.00219 0.17145 0.19603 1.17443 0.81417 0.75736 0.53313 0.86358 0.94129 0.79280 0.04748 0.14288 0.16435 0.50743 0.22351 0.49992 0.15418 0.49979 0.17170 0.51060 0.20861 0.51045 0.20728 0.50576 0.19108 0.51297 0.23166 0.51586 0.25177 0.51632 0.25346 0.51461 0.24217 0.50694 0.18858 0.51537 0.24859 0.51539 0.25369 0.51564 0.25466 0.51547 0.25244 0.51608 0.25770 0.51537 0.25346 0.51562 0.25429 0.51547 0.25381 0.51597 0.25623 0.51536 0.25155 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 S S S P O O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 0.533258 -0.042250 -0.004836 0.546660 -0.596330 -0.556868 -0.855283 0.495926 -0.858151 -0.844337 0.541882 0.493061 -0.330228 -0.389947 -0.418803 -0.350486 -0.361606 -0.369318 -0.219334 -0.217910 -0.231921 -0.216980 -0.215332 -0.227490 -0.215819 -0.239331 -0.231463 0.269062 0.345903 0.328516 0.280789 0.282263 0.303161 0.255378 0.232371 0.230223 0.243221 0.304485 0.236045 0.230926 0.229696 0.232095 0.226224 0.231177 0.230083 0.230712 0.227805 0.233099 0.00000 -5.14254997e-01 8.33004507e-01 -4.96582876e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3071 2.1173 -1.2622 2.7901 -160.4445 -157.5276 -202.5717 4.1376 8.0209 -2.6512 13.0701 15.9870 -29.0571 4.1376 8.0209 -2.6512 -54.4323 -36.7512 -43.0282 0.9394 -100.6329 -1.2750 -0.0070 -54.0558 -61.7312 27.2801 -8186.4739 -13309.0675 -1096.3130 -792.2876 276.0538 -537.4498 55.3507 91.4927 -40.1376 -3756.0789 -1825.0637 -2929.2896 169.8630 187.6953 -376.4028 0 -2497.0568468 6.383E-9 2.294E-5 9.7173276,11.8859251,-21.6032527,3.0762201,5.9633059,-1.9710792 C01 [X(C21H21O2P1S3)] -0.514255 0.8330045 -0.4965829 @ -0.000070717 -0.000032129 -0.000010584 -0.000110906 0.000013692 0.000097107 0.000055072 -0.000030008 -0.000046472 0.000116360 0.000074910 0.000079404 0.000002060 -0.000017628 -0.000055819 0.000024953 -0.000033048 -0.000030270 0.000017862 0.000001762 -0.000017984 -0.000011440 0.000011523 0.000005261 0.000011776 0.000042419 -0.000037996 -0.000004484 -0.000005687 0.000010344 -0.000005032 0.000003660 0.000011388 -0.000022082 0.000003727 0.000000108 0.000003634 -0.000024988 -0.000015594 0.000016615 0.000008078 0.000022190 -0.000003289 0.000010962 0.000009814 0.000008326 0.000000387 0.000005986 0.000002726 -0.000008086 0.000002109 0.000005776 -0.000008378 0.000001546 0.000000649 0.000016510 0.000004797 -0.000008933 -0.000012883 -0.000001776 -0.000010052 0.000001288 -0.000001995 -0.000004235 -0.000016648 -0.000006254 0.000005145 -0.000006700 0.000004764 -0.000010370 -0.000000901 -0.000007568 0.000003052 0.000008279 -0.000000949 0.000004303 0.000002811 -0.000001177 -0.000006566 0.000004039 -0.000004554 -0.000005395 0.000003657 -0.000015139 -0.000007146 0.000008782 0.000019417 0.000000101 -0.000015118 -0.000002023 0.000000378 -0.000004121 -0.000005785 -0.000000887 -0.000004580 -0.000000337 -0.000000452 -0.000002358 -0.000004837 -0.000002700 0.000001078 -0.000001546 -0.000000250 0.000002367 -0.000003399 0.000001740 -0.000004518 -0.000004249 0.000001478 -0.000000471 -0.000002291 -0.000003156 0.000000953 -0.000003056 0.000000143 0.000000262 -0.000000107 0.000004449 -0.000000377 0.000000764 -0.000000765 0.000000805 0.000003866 -0.000001233 0.000000666 0.000001365 0.000001543 0.000002536 -0.000000735 0.000000807 0.000003153 -0.000000589 -0.000000662 0.000000091 0.000000467 0.000000178 -0.000000353 0.000000764 0.000000172 -0.000000073 0.000001841 0.000001453 0.000000657 -0.000000215 411.39226099999973 AuxInfo=1/0/N:21,19,20,13,14,7,8,6,1;26,22,24,15,17,9,11,2;27,23,25,16,18,10,12,3;5,4/E:(2,3)(4,5);2*(2,3)(4,5);/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.1;2*1.3,2.3,3.3,4.3,5.3,7.3,8.1;1.1,2.1/rA:48SS1S1P1O1O1CC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1;s1;s7;s2;s3;s9;s10;s8;s8;s11;s12;s11;s12;s13;s14;s19s20;s15;s16;s17;s18;s22s24;s23s25;s7;s7;s9;s9;s10;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000178629 EM64L-G09RevD.01 13-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C21H21O2PS3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 411.39226099999973 0 1 AuxInfo=1/0/N:21,19,20,13,14,7,8,6,1;26,22,24,15,17,9,11,2;27,23,25,16,18,10,12,3;5,4/E:(2,3)(4,5);2*(2,3)(4,5);/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.1;2*1.3,2.3,3.3,4.3,5.3,7.3,8.1;1.1,2.1/rA:48SS1S1P1O1O1CC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1;s1;s7;s2;s3;s9;s10;s8;s8;s11;s12;s11;s12;s13;s14;s19s20;s15;s16;s17;s18;s22s24;s23s25;s7;s7;s9;s9;s10;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31469.inp" -scrdir="/scratch/" chk=000178629-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 000178629 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 32 32 32 31 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000218 0.000052 0.072848 0.024966 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.200595e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2856.6891604836 344 780 344 113 113 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 48 48 48 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 411.39226099999973 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2.843873 6.370156 4.368336 4.425228 4.184978 5.998720 6.854809 1.508651 6.440336 0.000000 6.122215 4.956998 2.778295 4.650899 5.910796 7.150149 7.245120 8.566490 6.629254 1.509452 7.778571 0.000000 3.542953 6.594923 7.237825 5.421030 5.179643 3.318661 2.530279 1.421408 6.510063 8.150913 6.564630 9.541692 0.000000 3.740729 7.433021 6.838959 5.725780 5.712917 4.484954 2.533858 1.421344 7.823683 7.869558 8.220719 9.052064 2.450532 0.000000 6.617101 3.871397 7.473104 5.638072 5.652405 5.535519 7.408153 8.238825 2.531452 7.396138 1.418877 8.626482 7.867936 9.615275 0.000000 7.191853 5.373674 3.517305 5.333373 6.394733 8.094846 8.218838 9.612980 6.844262 2.543065 8.053567 1.420312 10.535971 10.191059 8.726719 0.000000 4.664765 3.407435 6.772576 4.592991 4.722884 3.306064 5.472295 6.070949 2.551340 6.854654 1.421263 8.293403 5.593426 7.427478 2.450329 8.780193 0.000000 6.637593 6.129521 3.615463 5.601087 6.893013 7.822547 7.747536 8.958451 7.871839 2.544002 8.973062 1.419581 10.037909 9.236434 9.884118 2.447236 9.353023 0.000000 4.757048 7.914679 8.566868 6.811135 6.582842 4.452213 3.826074 2.456754 7.808898 9.431470 7.718662 10.808164 1.411390 2.824246 8.959167 11.854559 6.625610 11.220185 0.000000 4.909203 8.626906 8.234492 7.057525 7.010509 5.380486 3.830454 2.459832 8.933930 9.191874 9.169020 10.380948 2.829670 1.411397 10.527081 11.551140 8.233507 10.512219 2.448317 0.000000 5.333662 8.841365 9.009935 7.527306 7.385279 5.369017 4.336790 2.841340 8.930081 9.902854 8.950324 11.192736 2.451030 2.447771 10.235596 12.322740 7.885708 11.439946 1.415036 1.414800 0.000000 7.404813 5.039239 8.732487 6.812166 6.845822 6.102756 8.225083 8.864819 3.835574 8.566268 2.460356 9.824344 8.300048 10.240244 1.413703 9.977829 2.833015 11.035064 9.235508 11.012259 10.560284 0.000000 8.497492 6.774440 4.720795 6.690970 7.692850 9.464226 9.476847 10.858567 8.210648 3.840904 9.422749 2.458104 11.840831 11.347871 10.035564 1.411245 10.178762 2.825011 13.144530 12.704359 13.546118 11.282921 0.000000 5.724269 4.684854 8.136010 5.971227 6.097315 4.183594 6.534340 6.896403 3.841833 8.097224 2.452716 9.527048 6.187292 8.220535 2.820308 10.018203 1.410734 10.556164 6.996589 8.846331 8.304556 2.446900 11.404086 0.000000 8.034760 7.389464 4.795338 6.907290 8.112774 9.233406 9.072020 10.284460 9.086079 3.842616 10.220908 2.458778 11.400811 10.499689 11.057914 2.825916 10.677925 1.412237 12.576251 11.768394 12.749090 12.228950 2.447753 11.880556 0.000000 7.024493 5.376580 9.026918 6.955284 7.036464 5.539391 7.847215 8.272494 4.348846 8.880881 2.840611 10.235356 7.554936 9.614233 2.447169 10.570677 2.454505 11.345324 8.344152 10.246376 9.675082 1.413255 11.919065 1.416258 12.612270 0.000000 8.870787 7.669039 5.256824 7.379488 8.467756 9.975610 9.861948 11.165533 9.237909 4.351263 10.424449 2.841814 12.238553 11.491097 11.128929 2.449185 11.052371 2.448819 13.479388 12.807053 13.745522 12.344560 1.415106 12.269412 1.414382 12.877307 0.000000 2.486615 5.424530 4.316203 3.336109 3.290779 3.752347 1.102226 2.190066 5.914278 5.642158 6.715266 6.804520 3.461160 2.697595 8.117436 7.793955 6.345479 7.200626 4.635768 4.099385 4.893173 9.040690 8.970723 7.488652 8.461137 8.766628 9.271481 0.000000 2.475791 4.684696 4.814126 3.004134 2.478408 2.938265 1.102248 2.205311 4.653297 6.045907 5.292138 7.379861 2.774184 3.428777 6.668533 8.201155 4.885268 8.058592 4.156731 4.620146 4.912781 7.528245 9.497181 6.004389 9.375279 7.244566 10.029377 1.808721 0.000000 4.332790 2.466136 4.844906 2.800899 2.344204 3.904504 4.624252 5.749762 1.105448 5.504454 2.199594 6.818339 5.784536 7.076267 3.336884 7.111413 2.858191 8.002851 7.113957 8.198943 8.217927 4.545055 8.477738 4.201035 9.239348 4.892664 9.451903 5.132062 3.765227 0.000000 5.673526 2.468633 5.281534 3.774581 3.671063 5.235369 6.272951 7.459314 1.100983 5.535295 2.181625 6.659943 7.514737 8.754753 2.642166 6.643037 3.475435 7.991169 8.829693 9.906627 9.942562 4.052478 7.943589 4.632342 9.102168 4.867461 9.084262 6.680849 5.488606 1.794251 0.000000 4.206691 3.809825 2.493127 3.459752 5.003430 5.201632 5.647875 6.836931 5.660191 1.100422 6.592175 2.178625 7.730596 7.354741 7.625872 3.438596 6.787846 2.694244 8.934172 8.614024 9.333971 8.687147 4.613257 7.955681 4.089682 8.836811 4.875214 5.396097 5.921436 5.814156 6.036614 0.000000 4.854650 2.823627 2.480130 3.188656 4.561465 5.500725 6.174324 7.510691 4.572685 1.102141 5.630262 2.183810 8.241162 8.282455 6.471606 2.727195 6.177269 3.420793 9.551780 9.589605 10.165830 7.647378 4.111829 7.393240 4.602350 8.057692 4.880009 6.041583 6.122610 4.913122 4.683811 1.808063 0.000000 3.509374 5.977553 7.115339 5.071431 4.739368 2.882473 2.734267 2.178775 5.668955 7.976167 5.610551 9.419283 1.095048 3.441555 6.871132 10.318765 4.626444 10.055923 2.179931 3.924676 3.444791 7.270343 11.667590 5.201583 11.436742 6.540358 12.181392 3.792674 2.588410 4.965693 6.677389 7.637746 7.923423 0.000000 3.867860 7.530703 6.383813 5.640839 5.726440 4.955193 2.745102 2.182953 8.100953 7.467887 8.661338 8.528252 3.445148 1.097154 10.075792 9.692873 7.992162 8.595868 3.921396 2.176469 3.441081 10.807485 10.771391 8.896394 9.796576 10.277707 10.821432 2.461933 3.730553 7.360971 8.969923 6.959700 8.009025 4.348161 0.000000 7.236244 4.069994 7.490383 5.880207 5.850081 6.328221 7.995412 8.949430 2.730986 7.399031 2.180513 8.503987 8.683800 10.316959 1.097225 8.426132 3.444450 9.828860 9.836998 11.304811 11.091065 2.178314 9.672316 3.917528 10.917172 3.440412 10.849896 8.603224 7.214935 3.592598 2.376658 7.773006 6.417165 7.705129 10.701935 0.000000 7.141866 4.815012 3.538223 5.023618 5.956076 7.882991 8.128121 9.563424 6.104861 2.745624 7.333554 2.179450 10.386542 10.276473 7.909399 1.096336 8.188372 3.440081 11.743824 11.648270 12.325684 9.190487 2.178182 9.425048 3.922241 9.883099 3.442992 7.795813 7.968219 6.429756 5.778560 3.770203 2.530276 10.063830 9.868772 7.523631 0.000000 3.633866 3.238337 6.190401 3.947801 4.147630 2.236779 4.441757 5.010381 2.768332 6.391767 2.185659 7.879013 4.600283 6.349664 3.445576 8.511239 1.097168 8.842020 5.685655 7.176105 6.893959 3.929744 9.921309 2.178508 10.207577 3.447690 10.695413 5.346716 3.948671 2.779130 3.838995 6.224712 5.863824 3.697289 6.910108 4.352316 8.024891 0.000000 6.117666 6.216203 3.713298 5.519595 6.875674 7.380627 7.262979 8.362129 8.009290 2.749109 9.033569 2.180010 9.472940 8.528008 10.041301 3.441121 9.247664 1.096689 10.582085 9.748661 10.711254 11.132417 3.921698 10.416706 2.178057 11.306661 3.442164 6.710053 7.708801 8.080977 8.273516 2.473187 3.739364 9.582343 7.862520 10.104176 4.345882 8.638258 0.000000 5.500577 8.353332 9.380548 7.479947 7.195344 4.897228 4.702872 3.447528 8.072525 10.183276 7.793978 11.602021 2.174323 3.919730 8.933581 12.610233 6.618121 12.078627 1.095488 3.441282 2.179615 9.053741 13.932251 6.782046 13.453872 8.064923 14.325141 5.594272 4.869622 7.422874 9.096790 9.698476 10.211765 2.508384 5.016882 9.863273 12.438451 5.787983 11.465873 0.000000 5.733880 9.523802 8.835370 7.874436 7.878359 6.340884 4.708113 3.450722 9.929993 9.786770 10.209865 10.887398 3.925249 2.175922 11.578659 12.099672 9.286347 10.889505 3.442143 1.095585 2.180644 12.077470 13.186978 9.902290 12.086796 11.307539 13.184299 4.791648 5.560384 9.196953 10.888798 9.170603 10.274832 5.020258 2.503762 12.344436 12.277455 8.219001 10.069435 4.347965 0.000000 6.371278 9.866558 10.090121 8.612401 8.464855 6.323016 5.432471 3.937017 9.923696 10.949118 9.858914 12.232331 3.443372 3.440748 11.104523 13.383202 8.733412 12.439451 2.181455 2.180812 1.095682 11.337549 14.599028 9.030142 13.739794 10.374849 14.767245 5.969895 5.989592 9.227009 10.946732 10.345903 11.215175 4.349978 4.345898 11.994912 13.400455 7.777861 11.677301 2.511904 2.512837 0.000000 8.480216 5.915940 9.605341 7.776179 7.787473 7.191906 9.302400 9.951702 4.708297 9.372083 3.450838 10.558277 9.367977 11.331179 2.178083 10.605116 3.928838 11.800969 10.278200 12.094567 11.616257 1.095831 11.860790 3.442260 12.942237 2.180668 12.972479 10.102681 8.582755 5.456679 4.730714 9.543900 8.401887 8.327482 11.898553 2.505601 9.768686 5.025513 11.959118 10.053794 13.162553 12.373416 0.000000 9.348602 7.306682 5.490359 7.364713 8.244814 10.239225 10.277915 11.695412 8.590046 4.716720 9.810745 3.448684 12.639915 12.243577 10.302047 2.175106 10.682447 3.920502 13.972268 13.616596 14.428201 11.562569 1.095494 11.896260 3.441175 12.307816 2.180332 9.790481 10.210853 8.897748 8.189505 5.568086 4.817156 12.408527 11.689469 9.829584 2.506130 10.513915 5.017190 14.733066 14.128884 15.493292 12.060974 0.000000 5.720873 5.375125 8.627456 6.434947 6.594855 4.080841 6.499221 6.629517 4.720581 8.600585 3.443269 10.063810 5.779812 7.885861 3.916087 10.674105 2.171566 10.995957 6.410527 8.359962 7.704248 3.440136 12.066462 1.095817 12.353171 2.180795 12.846431 7.518991 6.088896 4.946958 5.600499 8.334579 7.988576 4.851158 8.643707 5.013293 10.159874 2.501340 10.753184 6.097651 9.398926 8.343963 4.348781 12.626135 0.000000 8.590431 8.297649 5.603482 7.710711 8.930674 9.857028 9.606497 10.733445 10.033638 4.718674 11.139415 3.449200 11.898941 10.815500 12.017615 3.921436 11.514833 2.176161 13.009310 12.029484 13.073905 13.160010 3.441559 12.696833 1.095523 13.478493 2.180089 8.947848 10.008117 10.155124 10.106291 4.785777 5.549054 12.019999 10.050710 11.922059 5.017760 10.989185 2.505497 13.920184 12.256362 14.027472 13.895880 4.348015 13.108620 0.000000 7.884061 6.422928 10.078417 7.998873 8.084640 6.329336 8.702832 8.999262 5.444785 9.879726 3.936589 11.231809 8.170047 10.309906 3.441434 11.582285 3.446373 12.313632 8.818849 10.831590 10.152817 2.180224 12.920746 2.183224 13.581309 1.095981 13.863620 9.663969 8.137375 5.968006 5.942785 9.785671 9.058825 7.170645 11.032421 4.346828 10.905825 4.351130 12.246875 8.424445 11.884147 10.766805 2.514291 13.308793 2.513794 14.429125 0.000000 9.944768 8.736515 6.295662 8.451853 9.497605 11.067229 10.901665 12.197197 10.276707 5.446888 11.469381 3.937441 13.294975 12.477839 12.133327 3.441928 12.126063 3.441840 14.527080 13.785658 14.758596 13.350238 2.181394 13.337465 2.180700 13.916439 1.095629 10.275337 11.077061 10.496528 10.077345 5.950921 5.955514 13.255739 11.770550 11.812261 4.348125 11.784404 4.347328 15.386926 14.123721 15.773138 13.945760 2.512822 13.925274 2.512640 14.898336 0.000000 C21H21O2PS3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 411.39226099999973 AuxInfo=1/0/N:21,19,20,13,14,7,8,6,1;26,22,24,15,17,9,11,2;27,23,25,16,18,10,12,3;5,4/E:(2,3)(4,5);2*(2,3)(4,5);/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.1;2*1.3,2.3,3.3,4.3,5.3,7.3,8.1;1.1,2.1/rA:48SS1S1P1O1O1CC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1;s1;s7;s2;s3;s9;s10;s8;s8;s11;s12;s11;s12;s13;s14;s19s20;s15;s16;s17;s18;s22s24;s23s25;s7;s7;s9;s9;s10;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1423036 0.0804151 0.0548586 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= 24310 NPrTT= 118967 LenC2= 17691 LenP2D= 49464. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 344 RedAO= T EigKep= 1.07D-03 NBF= 344 NBsUse= 344 1.00D-06 EigRej= -1.00D+00 NBFU= 344 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= 302 303 304 304 305 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -2496.18168557086 -2494.38793409184 1.793751479019 -2494.87626712791 -0.488333036071 -2491.95512544513 2.921141682785 -2496.72124799676 -4.766122551631 -2496.16141003405 0.559837962706 -2496.70122944620 -0.539819412145 -2497.03267533720 -0.331445891000 -2497.03224413837 0.000431198831 -2497.05535011925 -0.023105980880 -2497.05649391568 -0.001143796428 -2497.05660855307 -0.000114637392 -2497.05666388865 -0.000055335581 -2497.05679930162 -0.000135412967 -2497.05679041528 0.000008886333 -2497.05674994950 0.000040465787 -2497.05679886412 -0.000048914624 -2497.05680813584 -0.000009271724 -2497.05681034547 -0.000002209628 -2497.05681037365 -0.000000028182 -2497.05681037728 -0.000000003625 -2497.05681037738 -0.000000000098 -2497.05681037741 -0.000000000038 -2497.05681038 23 2.487617450703e+03 -1.159967540571e+04 3.758311984141e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 378346 IEndB= 378346 NGot= 939524096 MDV= 939281071 LenX= 939281071 LenY= 939162294 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= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 939523268 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= 580000000 NMat= 147 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= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 2.61D-14 1.00D-09 XBig12= 3.59D+03 4.32D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 2.61D-14 1.00D-09 XBig12= 6.00D+03 2.05D+01. 144 vectors produced by pass 2 Test12= 2.61D-14 1.00D-09 XBig12= 1.52D+01 6.03D-01. 144 vectors produced by pass 3 Test12= 2.61D-14 1.00D-09 XBig12= 1.31D-02 9.16D-03. 119 vectors produced by pass 4 Test12= 2.61D-14 1.00D-09 XBig12= 1.78D-06 7.77D-05. 22 vectors produced by pass 5 Test12= 2.61D-14 1.00D-09 XBig12= 1.64D-10 1.15D-06. 3 vectors produced by pass 6 Test12= 2.61D-14 1.00D-09 XBig12= 2.01D-14 2.31D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-14 Solved reduced A of dimension 720 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 397.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 573.690 -1.140 416.772 -37.345 16.687 202.277 1316.228 -10.034 827.325 -284.517 38.392 600.910 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6803.500S 2017-09-13T12:39:18.000+02:00 -88.18816 -88.10835 -88.10298 -76.45322 -18.77214 -18.77126 -9.95044 -9.94434 -9.93829 -9.93594 -9.93137 -9.92049 -9.91946 -9.91938 -9.91897 -9.91844 -9.91840 -9.91780 -9.91625 -9.91595 -9.91430 -9.91345 -9.90573 -9.90447 -9.90400 -9.90092 -9.89595 -7.78491 -7.70787 -7.70257 -6.42710 -5.80601 -5.80190 -5.79921 -5.73138 -5.72699 -5.72583 -5.72151 -5.71712 -5.71216 -4.64372 -4.64351 -4.64150 -0.90754 -0.89810 -0.79447 -0.78989 -0.77762 -0.73828 -0.72664 -0.72407 -0.68732 -0.68367 -0.68068 -0.67054 -0.66532 -0.66264 -0.61268 -0.59558 -0.59211 -0.55960 -0.55609 -0.54244 -0.53771 -0.53366 -0.52378 -0.50563 -0.47235 -0.46998 -0.45650 -0.43294 -0.43178 -0.42507 -0.42319 -0.41842 -0.40867 -0.40165 -0.39439 -0.39166 -0.38688 -0.38454 -0.38367 -0.37664 -0.37499 -0.37185 -0.36921 -0.36486 -0.35862 -0.35021 -0.33576 -0.33267 -0.32976 -0.32611 -0.31762 -0.31498 -0.31431 -0.31176 -0.30743 -0.30423 -0.30134 -0.29475 -0.28826 -0.25137 -0.24434 -0.23998 -0.23482 -0.23407 -0.23079 -0.22512 -0.22223 -0.21369 -0.21031 -0.20720 -0.15681 -0.08097 -0.07376 -0.07031 -0.05913 -0.05163 -0.04948 -0.04606 -0.03348 -0.02483 -0.02116 -0.00556 0.00770 0.03375 0.08122 0.08521 0.08764 0.09215 0.10029 0.10473 0.10952 0.11289 0.12064 0.12350 0.12538 0.12846 0.13050 0.13608 0.14212 0.14320 0.14484 0.14848 0.15063 0.15647 0.15991 0.16450 0.17125 0.17461 0.18062 0.18507 0.19823 0.20357 0.21003 0.22149 0.22485 0.22748 0.23985 0.24676 0.25061 0.25170 0.25571 0.25901 0.26858 0.26937 0.27540 0.28067 0.28238 0.28757 0.29287 0.29713 0.29877 0.31099 0.32046 0.32599 0.32690 0.33084 0.33518 0.33703 0.34175 0.34361 0.34736 0.35043 0.35170 0.35613 0.35739 0.35902 0.36071 0.36449 0.36821 0.37232 0.37878 0.38219 0.38770 0.38851 0.39226 0.39272 0.39452 0.40383 0.40698 0.41103 0.41162 0.42097 0.42339 0.42845 0.43070 0.43235 0.43627 0.44006 0.44510 0.45448 0.46133 0.46693 0.47652 0.48259 0.48659 0.49186 0.49671 0.50049 0.50574 0.52172 0.54212 0.56003 0.57280 0.57585 0.59421 0.59761 0.60058 0.60524 0.60660 0.61078 0.61229 0.61784 0.62250 0.62961 0.63088 0.63838 0.64732 0.65547 0.65923 0.66728 0.68152 0.69183 0.70679 0.71395 0.71509 0.72327 0.74250 0.75113 0.76284 0.77001 0.78041 0.79929 0.80804 0.81413 0.83571 0.85898 0.89317 0.90055 0.90359 0.90519 0.91671 0.92120 0.92290 0.92754 0.93699 0.95552 0.95843 0.97885 0.99418 1.01074 1.01493 1.03305 1.03487 1.03887 1.08836 1.09026 1.09465 1.13355 1.14109 1.14812 1.15879 1.17027 1.17190 1.19257 1.20015 1.21251 1.23062 1.26470 1.28014 1.28968 1.29949 1.30569 1.32895 1.42471 1.46916 1.47550 1.47876 1.51953 4.65218 4.66156 4.76505 5.06781 5.08065 5.11020 5.12063 5.12994 5.14403 5.17296 5.20379 5.25492 6.23352 7.29569 7.30355 7.35297 22.29089 22.29791 22.30368 22.50802 22.51268 22.52590 22.53844 22.54207 22.55940 22.59845 22.60297 22.61406 22.64496 22.65175 22.65773 22.66013 22.66662 22.68937 22.76016 22.76456 22.78500 41.38250 41.42785 166.59725 191.51126 191.52540 191.58105 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 S S S P O O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 0.533191 -0.042377 -0.004808 0.546925 -0.596375 -0.556868 -0.855360 0.495988 -0.858204 -0.844375 0.542051 0.493130 -0.330263 -0.389923 -0.418930 -0.350480 -0.361591 -0.369386 -0.219296 -0.217891 -0.231961 -0.216990 -0.215340 -0.227531 -0.215794 -0.239307 -0.231471 0.269087 0.345900 0.328515 0.280785 0.282265 0.303146 0.255378 0.232368 0.230267 0.243209 0.304436 0.236070 0.230918 0.229678 0.232108 0.226228 0.231174 0.230106 0.230705 0.227783 0.233108 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 23 24 25 26 27 S S S P O O C C C C C C C C C C C C C C C C C C C C C 0.533191 -0.042377 -0.004808 0.546925 -0.596375 -0.556868 -0.240373 0.495988 -0.248903 -0.258964 0.542051 0.493130 -0.074885 -0.157555 -0.188663 -0.107271 -0.057154 -0.133316 0.011622 0.011787 0.000147 0.009238 0.015834 0.002575 0.014911 -0.011524 0.001637 0.00000 -6.76553467e-01 -6.97232535e-01 -5.11250675e-01 5.73689943e+02 -1.14048216e+00 4.16771641e+02 -3.73450111e+01 1.66865665e+01 2.02277251e+02 -5.7804 -2.1566 -0.0025 -0.0024 -0.0024 1.5848 6.7483 10.2876 16.1480 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 6.1530 10.0809 16.1296 19.9894 22.7567 31.0562 38.3951 42.9389 46.5706 55.6891 63.1246 70.9617 82.1351 88.5009 99.9602 115.7882 136.8883 145.9914 167.7595 193.7941 199.5646 237.6200 247.3128 253.2568 279.6249 302.0433 325.5493 333.5929 347.1204 367.6152 400.7986 402.8687 402.9844 414.9153 433.4183 464.2922 469.6302 529.3057 544.4271 549.1718 568.5532 607.6828 615.5550 615.7197 622.2676 631.2492 697.9532 699.3810 703.5642 766.6947 770.6070 773.2775 801.5494 801.9058 804.9580 826.0896 847.6774 850.8705 857.2522 884.7518 890.8920 892.8858 923.7997 927.3003 938.0729 961.0218 975.5505 978.2333 981.7963 987.9387 988.7203 989.3504 997.5223 998.9454 1004.6368 1025.9879 1026.3760 1026.6145 1074.9884 1078.5738 1082.7279 1131.7130 1135.4759 1149.8014 1172.9042 1174.4283 1174.5344 1188.7096 1190.9722 1195.6733 1218.4980 1223.0506 1226.9373 1229.6536 1240.3286 1264.8671 1326.4755 1329.3507 1333.7179 1384.3713 1385.6869 1387.0617 1424.0584 1438.7888 1441.0979 1441.3870 1455.0005 1459.9893 1481.9698 1483.1308 1484.3417 1589.2841 1590.4713 1591.9440 1610.0277 1610.1261 1610.2757 3008.0215 3031.2815 3035.0665 3098.9951 3113.3324 3114.5759 3117.3584 3118.5049 3120.6969 3124.1975 3127.9602 3130.8565 3131.2126 3139.5512 3143.8843 3145.4904 3151.4329 3155.8480 3162.3095 3167.3765 3168.6987 6.1082 6.6298 6.1011 3.9388 3.8509 4.5179 4.8249 8.0940 5.6395 4.9938 5.7188 6.4825 7.9657 8.3477 7.4683 7.2187 7.6470 13.3280 12.4007 9.4130 6.9052 11.0678 4.9850 7.8440 6.8372 16.1476 2.3392 2.5154 2.0966 23.6298 2.7962 2.7897 2.8541 20.3297 5.1427 3.8317 3.8218 5.2457 5.9600 5.8001 3.8755 5.4337 6.3190 6.3243 5.6688 4.8597 1.7064 1.6989 1.7608 1.8405 1.9506 2.0623 4.1659 4.2367 4.2263 11.2412 1.2582 1.2506 1.2468 1.4978 1.7125 1.4804 1.4392 1.4363 1.4823 16.3849 1.4034 1.3918 1.5231 3.9460 5.7562 6.1639 1.3284 1.3283 1.3773 2.2095 2.2292 2.2041 1.5089 1.5421 1.5740 1.0838 1.0856 1.0844 1.0519 1.0523 1.0525 1.1110 1.1141 1.1391 3.0048 2.8162 3.1072 1.1441 1.1870 1.1762 1.2758 1.2721 1.2671 8.3285 8.5766 8.6599 1.1506 2.0657 2.1779 2.1988 1.1158 1.1454 2.2935 2.3151 2.2541 5.9714 5.9308 6.0224 5.9505 5.9146 6.0654 1.0629 1.0573 1.0578 1.1026 1.1091 1.0905 1.0875 1.1006 1.0956 1.0863 1.0875 1.0904 1.0871 1.0921 1.0920 1.0955 1.0965 1.0962 1.1013 1.1017 1.1014 0.0001 0.0004 0.0009 0.0009 0.0012 0.0026 0.0042 0.0088 0.0072 0.0091 0.0134 0.0192 0.0317 0.0385 0.0440 0.0570 0.0844 0.1674 0.2056 0.2083 0.1620 0.3682 0.1796 0.2964 0.3150 0.8680 0.1461 0.1649 0.1488 1.8815 0.2646 0.2668 0.2731 2.0621 0.5692 0.4867 0.4966 0.8659 1.0408 1.0306 0.7381 1.1822 1.4107 1.4126 1.2933 1.1409 0.4898 0.4896 0.5135 0.6374 0.6825 0.7266 1.5769 1.6052 1.6134 4.5198 0.5327 0.5335 0.5398 0.6908 0.8008 0.6954 0.7237 0.7277 0.7686 8.9158 0.7869 0.7847 0.8650 2.2692 3.3154 3.5547 0.7788 0.7810 0.8190 1.3703 1.3836 1.3686 1.0274 1.0570 1.0872 0.8178 0.8247 0.8447 0.8526 0.8551 0.8555 0.9249 0.9310 0.9595 2.6285 2.4820 2.7559 1.0192 1.0759 1.1087 1.3226 1.3244 1.3280 9.4042 9.7027 9.8165 1.3747 2.5195 2.6649 2.6915 1.3917 1.4385 2.9677 3.0005 2.9261 8.8865 8.8393 8.9924 9.0880 9.0344 9.2664 5.6666 5.7241 5.7413 6.2387 6.3336 6.2325 6.2267 6.3064 6.2865 6.2471 6.2692 6.2971 6.2797 6.3420 6.3592 6.3860 6.4160 6.4326 6.4891 6.5120 6.5154 0.1628 0.0084 0.6953 0.3968 0.4176 0.1915 0.2142 0.2065 0.6805 0.5462 2.1520 3.2834 0.9901 2.8750 2.5100 1.1233 4.0812 0.6352 3.9272 1.3424 3.8017 5.4832 1.7161 10.5933 12.7728 1.9934 0.3506 1.9600 1.2039 119.1978 0.3640 0.2314 6.2665 168.4852 3.9179 5.0334 5.4080 19.6229 17.7771 11.4321 12.5371 24.0768 0.3280 0.3009 43.0318 43.0678 47.8941 54.2440 56.8996 34.3448 32.8186 29.5157 5.3915 7.3409 4.4790 62.1943 0.1134 0.0136 1.0212 3.4566 1.1079 0.1226 1.7959 1.8163 3.1693 50.1988 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