Gaussian 09 GINC-KIMIK2066 CBGUSER 000142624 EM64L-G09RevD.01 17-Jul-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 360.3641999999997 0 1 AuxInfo=1/0/N:25,26,14,13,10,9,21,23,22,24,15,17,16,18,19,20,11,12,7,6,8,5,4,3,1,2/E:(1,2)(7,8,9,10)(11,12,13,14)(15,16)(17,18)(25,26)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.1/rA:44SSOO1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;s1s2s3;s5;s6;s3s4s7;s6;s7;s1;s2;s9;s10s13;s11;s12;s11;s12;;;s15s19;s16s20;s17s19;s18s20;s19;s20;s9;s10;s13;s14;s15;s16;s17;s18;s21;s22;s23;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32367.inp" -scrdir="/scratch/" chk=000142624.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000142624 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 32 32 16 16 12 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 31.9720718 31.9720718 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 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 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 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 (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 1 1 2 2 3 3 4 5 6 6 7 7 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 18 19 19 19 20 20 20 21 22 23 24 25 25 25 26 26 26 5 11 5 12 5 8 8 6 7 9 8 10 13 27 14 28 15 17 16 18 14 29 30 21 31 22 32 23 33 24 34 21 23 25 22 24 26 35 36 37 38 39 40 41 42 43 44 1.826 1.7874 1.8255 1.7875 1.458 1.3683 1.2147 1.4887 1.3828 1.3876 1.4528 1.3836 1.3986 1.0851 1.3943 1.084 1.3923 1.3922 1.3922 1.3922 1.4041 1.0867 1.0865 1.395 1.0871 1.3948 1.0868 1.3949 1.0867 1.3949 1.087 1.3949 1.3948 1.4913 1.3949 1.3949 1.4912 1.0868 1.0867 1.0868 1.0868 1.0953 1.0954 1.0945 1.0945 1.0954 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 1 1 1 2 2 3 5 5 7 6 6 8 3 3 4 6 6 13 7 7 14 1 1 15 2 2 16 9 9 14 10 10 13 11 11 21 12 12 22 11 11 23 12 12 24 21 21 23 22 22 24 15 15 19 16 16 20 17 17 19 18 18 20 19 19 19 39 39 40 20 20 20 42 42 43 1 2 3 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 11 12 8 2 3 6 3 6 6 7 9 9 8 10 10 4 7 7 13 27 27 14 28 28 15 17 17 16 18 18 14 29 29 13 30 30 21 31 31 22 32 32 23 33 33 24 34 34 23 25 25 24 26 26 19 35 35 20 36 36 19 37 37 20 38 38 39 40 41 40 41 41 42 43 44 43 44 44 101.1004 101.1245 113.3439 110.1068 110.1541 112.1658 110.2185 112.2011 101.7211 109.7004 130.5863 119.7133 109.1724 123.0042 127.8234 127.0433 106.062 126.8946 118.6803 121.2318 120.0879 117.4588 121.7777 120.7635 119.8079 119.8137 120.3784 119.8099 119.8078 120.3823 120.6752 119.7168 119.608 120.4683 119.8799 119.6518 119.804 121.2042 118.9918 119.8077 121.3802 118.8082 119.8128 121.3779 118.8049 119.812 121.1982 118.9898 119.9967 120.0027 120.0006 119.9949 120.0052 119.9999 120.0041 119.3098 120.686 120.0052 119.3093 120.685 120.004 119.3069 120.6888 119.9978 119.3163 120.6858 111.14 111.1529 110.0712 106.9845 108.7007 108.6903 110.0786 111.1497 111.1455 108.6957 108.6896 106.9798 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 5 5 12 12 12 5 5 8 8 8 5 5 1 1 2 2 3 3 5 5 9 9 5 5 7 7 6 6 10 10 6 6 8 8 6 6 27 27 7 7 28 28 1 1 17 17 1 1 15 15 2 2 18 18 2 2 16 16 9 9 29 29 11 11 31 31 12 12 32 32 11 11 33 33 12 12 34 34 23 23 25 25 21 21 25 25 21 21 21 23 23 23 24 24 26 26 22 22 26 26 22 22 22 24 24 24 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 20 20 5 5 5 11 11 5 5 5 12 12 5 5 5 8 8 6 6 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 14 14 14 14 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 21 21 21 21 23 23 23 23 25 25 25 25 25 25 22 22 22 22 24 24 24 24 26 26 26 26 26 26 2 3 6 15 17 1 3 6 16 18 1 2 6 4 7 7 9 7 9 7 9 8 10 8 10 13 27 13 27 3 4 3 4 14 28 14 28 14 29 14 29 13 30 13 30 21 31 21 31 23 33 23 33 22 32 22 32 24 34 24 34 10 30 10 30 19 35 19 35 20 36 20 36 19 37 19 37 20 38 20 38 15 35 15 35 17 37 17 37 39 40 41 39 40 41 16 36 16 36 18 38 18 38 42 43 44 42 43 44 -174.2908 -52.5287 60.0027 90.0 -89.9951 174.3119 52.588 -60.0016 90.0036 -89.9944 119.2286 -119.0756 0.1111 179.9955 -0.0934 -117.763 62.1933 117.6824 -62.3613 -0.0858 179.8705 0.0367 -179.9979 -179.9251 0.0403 -179.993 0.0217 -0.0403 179.9743 0.0328 179.9441 -179.9304 -0.0191 -0.0113 -179.9963 179.9473 -0.0377 0.0137 -179.9879 179.9992 -0.0024 -0.0162 -179.9938 179.9689 -0.0087 179.9973 0.03 -0.0077 -179.975 -179.9851 -0.7459 0.0199 179.259 -179.9939 0.7284 0.004 -179.2737 -179.9951 -0.0274 0.007 179.9747 0.015 179.9926 -179.9834 -0.0058 -0.0071 -179.9103 179.9609 0.0577 -0.0157 -179.7706 179.2806 -0.4744 -0.0173 179.7577 -179.276 0.499 -0.0064 179.9005 -179.9748 -0.0679 0.0096 179.9115 -179.9709 -0.069 0.0026 -179.7692 179.9831 0.2113 -149.4302 -30.3895 90.0878 30.5893 149.63 -89.8927 0.0163 179.7678 -179.9593 -0.2077 -0.0053 -179.9108 179.9703 0.0647 89.9981 -149.5149 -30.4785 -89.9775 30.5095 149.5459 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 244 264 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 44 44 44 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= 20100 NPrTT= 101174 LenC2= 17152 LenP2D= 52418. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 5.78D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 244 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00537 0.00652 0.00851 0.00882 0.01111 0.01577 0.01631 0.01656 0.01685 0.01733 0.01835 0.01900 0.02038 0.02059 0.02068 0.02105 0.02110 0.02118 0.02156 0.02157 0.02157 0.02159 0.02161 0.02164 0.02171 0.02172 0.02176 0.02185 0.02187 0.02216 0.02224 0.02238 0.02343 0.02382 0.06972 0.07151 0.07167 0.07305 0.07313 0.07339 0.11612 0.15174 0.15696 0.15879 0.15969 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16005 0.16006 0.16017 0.16048 0.16075 0.16341 0.20541 0.21898 0.22000 0.22026 0.22302 0.22491 0.22970 0.23242 0.23828 0.23995 0.24188 0.24595 0.24897 0.24978 0.24994 0.25001 0.25004 0.25094 0.26216 0.27131 0.28723 0.31260 0.32450 0.33315 0.33814 0.34198 0.34206 0.34210 0.34258 0.34296 0.34455 0.35076 0.35155 0.35171 0.35182 0.35186 0.35190 0.35191 0.35199 0.35229 0.35258 0.35395 0.35505 0.36347 0.40529 0.42096 0.42245 0.42522 0.42823 0.42838 0.43207 0.45826 0.46347 0.46476 0.46483 0.46637 0.46716 0.46746 0.46867 0.47199 0.47531 0.48203 0.51389 0.95541 RFO step: Lambda=-1.24068844D-07. 1 2 0.00145336 0.00000093 0.00000059 0.00000005 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 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 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 3.61163 3.48527 3.61164 3.48527 2.79834 2.73492 2.34290 2.84974 2.66720 2.65643 2.80052 2.66195 2.67400 2.06859 2.66832 2.06855 2.67251 2.67203 2.67202 2.67252 2.68608 2.07079 2.06961 2.66898 2.06771 2.66876 2.06886 2.66874 2.06886 2.66896 2.06772 2.68272 2.68262 2.86921 2.68261 2.68274 2.86921 2.07192 2.07246 2.07246 2.07192 2.08654 2.08628 2.09289 2.09289 2.08629 2.08653 1.73635 1.73636 1.92016 1.79703 1.92038 2.00009 1.92036 2.00011 1.82728 1.90636 2.27102 2.10581 1.90829 2.12793 2.24697 2.12125 1.86269 2.29924 2.05837 2.10719 2.11762 2.05423 2.10166 2.12729 2.09640 2.08823 2.09767 2.08822 2.09640 2.09767 2.11676 2.08546 2.08097 2.10327 2.09374 2.08617 2.08608 2.08934 2.10774 2.08915 2.08940 2.10464 2.08915 2.08939 2.10465 2.08608 2.08934 2.10774 2.06421 2.10896 2.10983 2.06420 2.10985 2.10893 2.11599 2.07998 2.08721 2.11317 2.08406 2.08594 2.11317 2.08406 2.08594 2.11600 2.07997 2.08721 1.94766 1.94705 1.93489 1.88721 1.87212 1.87143 1.93490 1.94705 1.94767 1.87140 1.87215 1.88720 3.13119 -1.10548 0.94764 1.37894 -1.80791 -3.13126 1.10540 -0.94772 1.80886 -1.37799 2.15742 -2.15758 -0.00008 3.14144 0.00011 -2.10536 1.03625 2.10537 -1.03620 0.00001 -3.14157 0.00006 -3.14154 -3.14155 0.00004 3.14156 -0.00003 -0.00002 3.14158 -0.00011 -3.14139 3.14149 0.00020 -0.00004 3.14159 3.14155 -0.00001 -0.00001 -3.14159 3.14158 0.00000 0.00001 -3.14157 3.14157 -0.00002 3.10136 -0.04786 0.00528 3.13924 -3.09059 0.05177 0.00571 -3.13512 3.09058 -0.05176 -0.00572 3.13512 -3.10136 0.04785 -0.00527 -3.13925 0.00001 -3.14159 3.14159 -0.00001 -0.01486 3.13038 3.13445 -0.00350 0.00747 -3.13892 -3.13337 0.00343 -0.00745 3.13894 3.13336 -0.00343 0.01486 -3.13038 -3.13443 0.00352 0.01305 -3.13221 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0.00003 -0.00003 0.00005 0.00001 -0.00006 0.00004 0.00001 -0.00005 0.00000 0.00003 -0.00002 0.00000 -0.00007 0.00003 0.00007 -0.00001 -0.00003 0.00004 -0.00007 0.00000 -0.00003 0.00000 0.00007 0.00035 0.00059 0.00068 -0.00053 -0.00055 0.00026 0.00006 -0.00006 -0.00114 -0.00123 0.00013 0.00026 0.00020 0.00043 -0.00033 -0.00011 -0.00017 0.00017 0.00012 0.00001 -0.00005 -0.00021 -0.00016 -0.00016 -0.00011 0.00011 0.00009 0.00004 0.00002 0.00033 -0.00053 0.00028 -0.00058 0.00011 0.00001 0.00017 0.00007 0.00002 0.00000 0.00004 0.00001 -0.00004 -0.00006 0.00006 0.00004 0.00020 -0.00001 0.00021 0.00000 -0.00027 0.00006 -0.00029 0.00004 0.00024 -0.00015 0.00032 -0.00007 -0.00022 -0.00002 -0.00030 -0.00009 -0.00002 0.00000 0.00000 0.00003 0.00004 -0.00020 0.00025 0.00001 -0.00010 -0.00010 0.00030 0.00030 0.00013 0.00007 -0.00020 -0.00027 0.00004 0.00023 -0.00016 0.00002 -0.00020 0.00004 -0.00008 0.00016 0.00011 0.00017 -0.00001 0.00006 -0.00187 -0.00183 -0.00189 -0.00176 -0.00171 -0.00177 -0.00015 -0.00015 -0.00003 -0.00003 0.00018 0.00000 0.00006 -0.00013 0.00183 0.00177 0.00181 0.00196 0.00190 0.00194 0.00032 -0.00007 0.00031 -0.00007 -0.00074 0.00041 -0.00007 0.00023 -0.00005 -0.00007 0.00005 0.00003 0.00006 -0.00003 0.00004 -0.00001 0.00009 0.00002 0.00002 0.00010 -0.00004 0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00003 0.00000 0.00002 0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00003 0.00000 0.00001 0.00001 0.00000 -0.00003 -0.00022 -0.00018 0.00005 -0.00005 0.00024 -0.00030 0.00028 -0.00030 0.00016 -0.00011 0.00005 0.00006 0.00002 0.00001 -0.00003 -0.00015 -0.00012 0.00027 -0.00006 0.00006 0.00000 -0.00004 -0.00001 0.00005 -0.00014 0.00024 -0.00009 0.00019 -0.00010 -0.00009 0.00003 -0.00004 0.00000 0.00000 0.00003 -0.00003 0.00007 -0.00006 0.00000 0.00002 -0.00004 0.00002 0.00003 -0.00004 0.00002 0.00006 -0.00005 -0.00001 -0.00004 0.00003 0.00002 -0.00005 0.00002 0.00003 0.00000 0.00001 0.00000 0.00005 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-0.00004 -0.00001 0.00017 0.00005 0.00009 -0.00004 0.00228 0.00223 0.00224 0.00237 0.00231 0.00233 3.61195 3.48520 3.61195 3.48520 2.79761 2.73532 2.34283 2.84998 2.66716 2.65636 2.80057 2.66198 2.67406 2.06856 2.66836 2.06853 2.67260 2.67205 2.67203 2.67262 2.68605 2.07080 2.06960 2.66896 2.06772 2.66875 2.06887 2.66873 2.06886 2.66894 2.06771 2.68275 2.68263 2.86921 2.68261 2.68276 2.86922 2.07192 2.07246 2.07246 2.07192 2.08651 2.08628 2.09289 2.09289 2.08629 2.08650 1.73613 1.73617 1.92021 1.79698 1.92062 1.99980 1.92065 1.99981 1.82744 1.90626 2.27107 2.10586 1.90830 2.12794 2.24694 2.12111 1.86257 2.29951 2.05832 2.10725 2.11762 2.05419 2.10165 2.12734 2.09626 2.08846 2.09758 2.08841 2.09631 2.09758 2.11679 2.08542 2.08097 2.10327 2.09378 2.08614 2.08614 2.08928 2.10774 2.08917 2.08935 2.10466 2.08917 2.08935 2.10467 2.08614 2.08928 2.10773 2.06416 2.10898 2.10985 2.06416 2.10987 2.10896 2.11599 2.07998 2.08721 2.11323 2.08404 2.08590 2.11322 2.08405 2.08590 2.11599 2.07997 2.08721 1.94765 1.94697 1.93494 1.88727 1.87212 1.87140 1.93494 1.94697 1.94766 1.87137 1.87216 1.88727 3.13140 -1.10486 0.94845 1.37880 -1.80802 -3.13087 1.10540 -0.94792 1.80738 -1.37950 2.15749 -2.15728 0.00012 -3.14134 -0.00020 -2.10560 1.03595 2.10567 -1.03597 0.00001 3.14157 -0.00014 3.14149 3.14149 -0.00006 -3.14153 0.00005 0.00002 -3.14158 0.00021 3.14129 -3.14142 -0.00035 0.00006 -3.14159 -3.14148 0.00005 0.00002 3.14159 -3.14156 0.00001 -0.00002 3.14155 -3.14156 0.00002 3.10154 -0.04786 0.00541 3.13920 -3.09086 0.05176 0.00548 -3.13509 3.09081 -0.05184 -0.00546 3.13508 -3.10156 0.04782 -0.00549 -3.13930 -0.00001 -3.14159 -3.14159 0.00002 -0.01479 3.13028 3.13470 -0.00341 0.00739 -3.13904 -3.13314 0.00362 -0.00733 3.13904 3.13323 -0.00359 0.01486 -3.13026 -3.13460 0.00347 0.01286 -3.13222 -3.10778 0.03032 -0.00172 3.13509 3.11892 -0.02746 -2.65186 -0.53866 1.54565 0.51123 2.62443 -1.57444 0.00167 -3.13509 -3.11896 0.02746 -0.01288 3.13226 3.10777 -0.03028 1.57665 -2.62226 -0.50907 -1.54345 0.54083 2.65402 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000064 0.000015 0.005255 0.001453 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.211174e-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 1 1 2 2 3 3 4 5 6 6 7 7 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 18 19 19 19 20 20 20 21 22 23 24 25 25 25 26 26 26 5 11 5 12 5 8 8 6 7 9 8 10 13 27 14 28 15 17 16 18 14 29 30 21 31 22 32 23 33 24 34 21 23 25 22 24 26 35 36 37 38 39 40 41 42 43 44 1.9112 1.8443 1.9112 1.8443 1.4808 1.4473 1.2398 1.508 1.4114 1.4057 1.482 1.4086 1.415 1.0946 1.412 1.0946 1.4142 1.414 1.414 1.4142 1.4214 1.0958 1.0952 1.4124 1.0942 1.4122 1.0948 1.4122 1.0948 1.4124 1.0942 1.4196 1.4196 1.5183 1.4196 1.4196 1.5183 1.0964 1.0967 1.0967 1.0964 1.1041 1.104 1.1075 1.1075 1.104 1.1041 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 5 5 5 1 1 1 2 2 3 5 5 7 6 6 8 3 3 4 6 6 13 7 7 14 1 1 15 2 2 16 9 9 14 10 10 13 11 11 21 12 12 22 11 11 23 12 12 24 21 21 23 22 22 24 15 15 19 16 16 20 17 17 19 18 18 20 19 19 19 39 39 40 20 20 20 42 42 43 1 2 3 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 11 12 8 2 3 6 3 6 6 7 9 9 8 10 10 4 7 7 13 27 27 14 28 28 15 17 17 16 18 18 14 29 29 13 30 30 21 31 31 22 32 32 23 33 33 24 34 34 23 25 25 24 26 26 19 35 35 20 36 36 19 37 37 20 38 38 39 40 41 40 41 41 42 43 44 43 44 44 99.4856 99.4859 110.0171 102.9621 110.0296 114.597 110.0286 114.5977 104.6952 109.2266 130.1197 120.6538 109.3368 121.9214 128.7418 121.5388 106.7243 131.7369 117.9362 120.7332 121.3307 117.6989 120.4161 121.885 120.1149 119.6465 120.1875 119.6465 120.1151 120.1874 121.2812 119.4878 119.231 120.5086 119.9627 119.5288 119.5234 119.7104 120.7647 119.6993 119.7138 120.5869 119.6993 119.7133 120.5874 119.5236 119.7101 120.7649 118.2703 120.8344 120.8843 118.2702 120.8858 120.8331 121.2376 119.1738 119.5883 121.076 119.4076 119.5158 121.0759 119.4078 119.5157 121.2376 119.1735 119.5885 111.5928 111.5579 110.8612 108.129 107.2644 107.225 110.8613 111.5576 111.593 107.2233 107.2661 108.1288 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 5 5 12 12 12 5 5 8 8 8 5 5 1 1 2 2 3 3 5 5 9 9 5 5 7 7 6 6 10 10 6 6 8 8 6 6 27 27 7 7 28 28 1 1 17 17 1 1 15 15 2 2 18 18 2 2 16 16 9 9 29 29 11 11 31 31 12 12 32 32 11 11 33 33 12 12 34 34 23 23 25 25 21 21 25 25 21 21 21 23 23 23 24 24 26 26 22 22 26 26 22 22 22 24 24 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 20 5 5 5 11 11 5 5 5 12 12 5 5 5 8 8 6 6 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 14 14 14 14 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 21 21 21 21 23 23 23 23 25 25 25 25 25 25 22 22 22 22 24 24 24 24 26 26 26 26 26 2 3 6 15 17 1 3 6 16 18 1 2 6 4 7 7 9 7 9 7 9 8 10 8 10 13 27 13 27 3 4 3 4 14 28 14 28 14 29 14 29 13 30 13 30 21 31 21 31 23 33 23 33 22 32 22 32 24 34 24 34 10 30 10 30 19 35 19 35 20 36 20 36 19 37 19 37 20 38 20 38 15 35 15 35 17 37 17 37 39 40 41 39 40 41 16 36 16 36 18 38 18 38 42 43 44 42 43 179.404 -63.3392 54.2958 79.0074 -103.5858 -179.4079 63.3346 -54.3002 103.6401 -78.9531 123.611 -123.6205 -0.0045 -180.0087 0.0066 -120.6284 59.3725 120.629 -59.3701 0.0007 180.0016 0.0033 180.0031 180.0025 0.0023 -180.002 -0.0016 -0.001 -180.0006 -0.0061 180.0114 -180.0059 0.0116 -0.0022 -180.0001 -180.0024 -0.0004 -0.0004 180.0002 -180.0008 -0.0002 0.0008 180.0011 -180.0013 -0.001 177.6949 -2.7423 0.3023 179.8651 -177.0778 2.9662 0.3271 -179.6289 177.077 -2.9657 -0.3279 179.6294 -177.6947 2.7414 -0.3021 -179.866 0.0005 -179.9998 -180.0001 -0.0004 -0.8512 179.3577 179.5907 -0.2004 0.428 -179.8466 -179.5289 0.1964 -0.4271 179.8479 179.5286 -0.1964 0.8514 -179.3578 -179.5893 0.2015 0.7474 -179.4623 -178.0568 1.7335 -0.1035 179.6212 178.7001 -1.5752 -151.8107 -30.7347 88.6909 29.4164 150.4925 -90.082 0.103 -179.622 -178.7009 1.574 -0.7475 179.4625 178.0571 -1.7329 90.2046 -150.3721 -29.2963 -88.5687 30.8546 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 360.3641999999997 AuxInfo=1/0/N:25,26,14,13,10,9,21,23,22,24,15,17,16,18,19,20,11,12,7,6,8,5,4,3,1,2/E:(1,2)(7,8,9,10)(11,12,13,14)(15,16)(17,18)(25,26)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.1/rA:44SSOO1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;s1s2s3;s5;s6;s3s4s7;s6;s7;s1;s2;s9;s10s13;s11;s12;s11;s12;;;s15s19;s16s20;s17s19;s18s20;s19;s20;s9;s10;s13;s14;s15;s16;s17;s18;s21;s22;s23;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.993100 0.000000 2.700892 2.701449 0.000000 4.734915 4.734315 2.313042 0.000000 1.826040 1.825480 1.458004 3.535280 0.000000 2.757157 2.757235 2.285582 3.483809 1.488702 0.000000 3.687212 3.686477 2.254558 2.388533 2.348708 1.382843 0.000000 3.678790 3.677883 1.368300 1.214675 2.362000 2.311408 1.452845 0.000000 3.434586 3.436347 3.657934 4.734013 2.613310 1.387564 2.395771 3.624067 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3.234697 4.119710 3.561737 4.126101 4.170914 3.651814 5.083133 5.142446 6.129864 1.392190 5.906420 5.932231 6.412600 2.415948 6.979971 0.000000 4.571941 7.034698 4.982613 5.023932 5.239531 5.150177 4.894313 4.793341 5.759971 5.284254 2.784527 7.799627 6.090790 5.873182 2.416179 8.349705 2.415958 8.190674 0.000000 7.035485 4.571891 4.985177 5.024691 5.239787 5.151233 4.894163 4.793202 5.763726 5.284394 7.799932 2.784399 6.094578 5.875088 8.191095 2.416030 8.349635 2.415980 9.552000 0.000000 4.058412 6.453554 4.275907 4.507628 4.746535 5.027766 4.800781 4.325216 5.900816 5.490322 2.411427 7.250589 6.476126 6.294640 1.394981 8.003230 2.789688 7.476493 1.394925 9.072812 0.000000 6.517646 4.058292 4.853374 5.178745 4.746695 4.417998 4.383078 4.677007 4.750050 4.691234 7.355345 2.411236 5.021206 4.994292 7.968800 1.394800 7.749227 2.789641 9.216251 1.394918 8.884944 0.000000 4.058425 6.517142 4.851086 5.178069 4.746605 4.417021 4.383300 4.677186 4.746064 4.691108 2.411438 7.355231 5.017130 4.992293 2.789818 7.749434 1.394880 7.968546 1.394772 9.216334 2.415908 8.688700 0.000000 6.454416 4.058380 4.278448 4.508103 4.746787 5.028670 4.800494 4.324889 5.904034 5.490247 7.250837 2.411364 6.479204 6.296066 7.476785 2.789775 8.003110 1.394857 9.072646 1.394907 8.413800 2.415997 8.884897 0.000000 6.063193 8.470577 6.292036 5.933537 6.660590 6.460736 6.031506 5.924706 7.013960 6.185710 4.275779 9.124414 7.145476 6.755159 3.781884 9.617379 3.781655 9.448476 1.491252 10.672688 2.500001 10.384500 2.499843 10.228503 0.000000 8.471445 6.063110 6.294659 5.934591 6.660910 6.461871 6.031540 5.924776 7.017803 6.186077 9.124884 4.275618 7.149531 6.757361 9.449122 3.781705 9.617437 3.781649 10.672910 1.491219 10.228914 2.499997 10.384755 2.499921 11.692300 0.000000 3.381578 3.384443 4.225430 5.638740 2.925776 2.159689 3.388027 4.470674 1.085134 3.909680 4.174345 4.178690 2.157586 3.417206 5.467455 3.998829 3.993420 5.471224 6.283939 6.288833 6.398255 5.200673 5.195484 6.402539 7.594836 7.599812 0.000000 5.729510 5.728694 4.125722 2.886278 4.505372 3.415058 2.160752 2.854314 3.908541 1.083962 5.175743 5.174969 3.415545 2.159919 5.557304 4.935949 4.936219 5.556254 5.487586 5.486927 5.704462 5.101017 5.101629 5.703649 6.186788 6.186346 4.993639 0.000000 5.440163 5.442033 5.644410 6.174760 4.751262 3.383316 3.830961 5.268227 2.154910 3.408739 5.587025 5.590510 1.086679 2.158694 6.780015 4.910731 4.905749 6.783169 6.816838 6.821789 7.321340 5.635810 5.630470 7.325365 7.811420 7.816784 2.481264 4.308012 0.000000 6.346250 6.346581 5.613552 5.151773 5.334397 3.867222 3.366169 4.683172 3.414593 2.152665 5.993360 5.994484 2.158997 1.086477 6.821551 5.320461 5.318401 6.822467 6.470642 6.472757 7.035974 5.593299 5.591080 7.037526 7.171927 7.174453 4.307105 2.490052 2.478473 0.000000 2.911001 5.007984 3.104870 4.167928 3.630850 4.515260 4.582154 3.779523 5.609275 5.698705 2.165250 5.960562 6.557460 6.596049 1.087069 6.980542 3.407891 6.063747 3.394395 8.033301 2.144220 7.952915 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4.824219 5.522909 5.908605 5.561313 4.871829 6.877374 6.242617 3.392107 7.868674 7.445902 7.162931 2.147408 8.700190 3.876411 7.923345 2.161993 9.556426 1.086780 9.508710 3.405350 8.803709 2.718749 10.651806 7.405258 6.321081 8.326212 7.875394 2.453882 8.922752 4.962947 7.506925 0.000000 7.259168 4.905339 5.730324 5.906713 5.523793 4.963760 4.909238 5.422528 5.040916 4.946907 8.041317 3.391861 5.057442 5.011826 8.738803 2.147198 8.281117 3.876310 9.800000 2.161935 9.595675 1.086730 9.180970 3.405399 10.919151 2.718740 5.479000 5.324435 5.506897 5.432755 8.815889 2.450502 7.998827 4.963267 10.264342 0.000000 4.905516 7.258755 5.728182 5.905947 5.523736 4.962768 4.909351 5.422618 5.036748 4.946602 3.392120 8.041186 5.052886 5.009462 3.876587 8.281287 2.147328 8.738498 2.161927 9.799978 3.405438 9.180879 1.086832 9.595543 2.718626 10.919279 5.473595 5.324870 5.500787 5.430033 4.963568 7.998911 2.450502 8.815239 4.311241 9.565100 0.000000 7.157029 4.905545 4.843270 4.824747 5.523248 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1.414237 5.702102 5.731022 6.489188 2.451608 7.235559 0.000000 4.688948 7.227449 5.318758 5.515032 5.388288 5.242038 5.106115 5.156599 5.727789 5.474899 2.845581 8.128632 6.043394 5.929571 2.467736 8.850849 2.465618 8.468732 0.000000 7.227458 4.688949 5.318650 5.514820 5.388301 5.242169 5.106226 5.156737 5.727985 5.474971 8.128640 2.845585 6.043597 5.929709 8.469585 2.465618 8.850049 2.467737 10.114813 0.000000 4.145908 6.563269 4.401022 4.619974 4.759483 4.927268 4.714449 4.378804 5.729555 5.352408 2.442005 7.455229 6.252615 6.088904 1.412364 8.354515 2.821222 7.626306 1.419636 9.464218 0.000000 6.711195 4.142226 5.282864 5.865199 4.962411 4.665987 4.838473 5.226670 4.851730 5.189229 7.707882 2.443859 5.180158 5.342612 8.275566 1.412246 8.281492 2.824797 9.814043 1.419575 9.308143 0.000000 4.142225 6.710827 5.282492 5.864676 4.961969 4.665177 4.837529 5.225844 4.850838 5.188175 2.443856 7.707311 5.179098 5.341486 2.824798 8.281650 1.412238 8.274174 1.419583 9.813312 2.437128 9.322274 0.000000 6.562905 4.145906 4.400353 4.618874 4.759045 4.926732 4.713683 4.378113 5.729121 5.351499 7.454651 2.442004 6.252055 6.088127 7.626493 2.821221 8.353146 1.412355 9.463456 1.419645 8.655507 2.437127 9.306754 0.000000 6.206405 8.711393 6.678539 6.513451 6.847071 6.589924 6.290151 6.344205 7.008669 6.426681 4.363649 9.521733 7.118609 6.844142 3.858958 10.205321 3.858103 9.796277 1.518323 11.344280 2.555440 11.091722 2.556026 10.708621 0.000000 8.711396 6.206406 6.678401 6.513180 6.847077 6.590064 6.290260 6.344313 7.008903 6.426768 9.521732 4.363651 7.118869 6.844325 9.797152 3.858115 10.204479 3.858946 11.344267 1.518322 10.709417 2.556036 11.090935 2.555430 12.495263 0.000000 3.443511 3.443514 4.295212 5.754445 2.944541 2.178776 3.442725 4.538482 1.094649 3.967634 4.097826 4.097921 2.193484 3.468776 5.314630 3.993036 3.992207 5.314241 6.181942 6.182154 6.224213 5.155915 5.155176 6.223947 7.512177 7.512435 0.000000 5.917352 5.917340 4.244862 3.044405 4.555526 3.453594 2.178020 2.898018 3.967433 1.094627 5.342660 5.342665 3.463242 2.196555 5.395841 5.497885 5.496812 5.394774 5.757544 5.757594 5.590519 5.701950 5.700889 5.589515 6.526485 6.526540 5.062045 0.000000 5.572550 5.572528 5.760733 6.339612 4.798360 3.413082 3.884221 5.348712 2.174769 3.444991 5.559873 5.559934 1.095815 2.177725 6.576847 5.048545 5.047502 6.576238 6.700825 6.701053 7.071655 5.698032 5.696995 7.071169 7.699522 7.699829 2.523684 4.362503 0.000000 6.526432 6.526401 5.753613 5.343371 5.393690 3.906784 3.413845 4.764549 3.455912 2.176675 6.067617 6.067629 2.180448 1.095191 6.619190 5.710412 5.709284 6.618295 6.518609 6.518743 6.814438 5.954831 5.953674 6.813628 7.248397 7.248591 4.364385 2.537267 2.496314 0.000000 2.953784 4.982887 2.843547 3.748539 3.451530 4.227279 4.201325 3.408258 5.349736 5.304343 2.175123 5.966280 6.242711 6.228064 1.094186 7.092514 3.440304 6.011326 3.460415 8.151076 2.184718 8.096938 3.918966 7.167748 4.738690 9.473025 5.754555 5.664669 7.188267 7.163685 0.000000 5.311403 2.942771 4.812743 6.089636 3.913241 3.638162 4.420770 5.091455 3.449493 4.979677 6.496453 2.175424 4.110797 4.828123 7.366582 1.094792 6.920273 3.440927 8.836414 3.458236 8.480739 2.183226 8.105767 3.915974 10.204493 4.737909 3.364848 5.832452 4.493081 5.607235 7.351021 0.000000 2.942771 5.310587 4.811877 6.088525 3.912262 3.636525 4.419071 5.090072 3.447641 4.977823 2.175424 6.495260 4.108781 4.826122 3.440924 6.919619 1.094793 7.364754 3.458241 8.834972 3.915977 8.104912 2.183225 8.478853 4.737899 10.202988 3.363290 5.830668 4.491158 5.605256 4.339973 6.535964 0.000000 4.982042 2.953790 2.841950 3.746480 3.450454 4.226013 4.199678 3.406509 5.348696 5.302645 5.965005 2.175126 6.241507 6.226579 6.010598 3.440301 7.090638 1.094188 8.149523 3.460419 7.166789 3.918966 8.094982 2.184713 9.471432 4.738675 5.753808 5.662867 7.187190 7.162184 5.383481 4.339976 7.348859 0.000000 5.001049 7.251654 4.866250 4.721927 5.485713 5.723443 5.325028 4.759618 6.639722 5.924962 3.431641 8.039175 7.120980 6.805671 2.169468 9.012100 3.917585 8.033331 2.180501 9.900460 1.096413 9.887077 3.433770 9.000249 2.761745 11.083331 7.198850 5.987591 7.985222 7.484926 2.506574 9.241256 5.012305 7.477337 0.000000 7.490825 4.996579 6.238935 6.752568 5.799148 5.321005 5.522108 6.098766 5.249064 5.662908 8.455363 3.434752 5.373989 5.580338 9.108642 2.172136 8.893988 3.921477 10.492500 2.179894 10.096516 1.096697 9.913737 3.433568 11.737015 2.761543 5.493114 6.174611 5.703045 6.040776 9.013115 2.507861 8.622382 5.015632 10.719181 0.000000 4.996583 7.490242 6.238322 6.751653 5.798480 5.319805 5.520685 6.097575 5.247702 5.661208 3.434753 8.454439 5.372276 5.578477 3.921479 8.893748 2.172131 9.106882 2.179901 10.491276 3.433567 9.913278 1.096698 10.094677 2.761521 11.735690 5.492002 6.172874 5.701325 6.038799 5.015633 8.622885 2.507865 9.010861 4.344314 10.413219 0.000000 7.251065 5.001047 4.865237 4.720150 5.485029 5.722559 5.323764 4.758390 6.638970 5.923472 8.038217 3.431641 7.120020 6.804382 8.033089 3.917585 9.010334 2.169459 9.899165 2.180512 8.999751 3.433772 9.885206 1.096415 11.081958 2.761730 7.198348 5.985904 7.984363 7.483563 7.477918 5.012305 9.239040 2.506565 9.219318 4.344318 10.716850 0.000000 6.704680 9.119825 7.210894 6.980285 7.253258 6.781123 6.477739 6.756188 7.008228 6.402921 4.886290 9.855269 6.924086 6.629864 4.620351 10.402497 4.113094 10.211058 2.181363 11.576697 3.432307 11.249115 2.720193 11.062697 1.104149 12.684698 7.519874 6.498300 7.383632 6.892658 5.574549 10.333290 4.820140 9.992791 3.759723 11.807335 2.514064 11.486323 0.000000 6.705722 9.035734 6.755587 6.244250 7.147111 6.906742 6.398445 6.287740 7.470183 6.485914 4.884795 9.703525 7.534719 7.072113 4.117173 10.435500 4.613696 9.824755 2.180823 11.349242 2.723906 11.229048 3.428188 10.656564 1.104011 12.428269 8.084972 6.409984 8.198430 7.438520 4.827355 10.542903 5.565776 9.450416 2.522867 11.908374 3.752775 10.927706 1.787899 0.000000 6.653014 9.339109 7.397781 7.400859 7.530918 7.409158 7.224238 7.215696 7.813313 7.454403 4.855501 10.291104 8.015461 7.847028 4.342854 11.025088 4.352524 10.585867 2.174741 12.248033 3.077462 11.976837 3.088015 11.566635 1.107508 13.442579 8.213688 7.598131 8.558414 8.278790 5.177083 10.993497 5.192642 10.203660 3.186810 12.642918 3.202913 11.940033 1.780888 1.780325 0.000000 9.338963 6.653022 7.396880 7.399426 7.530744 7.409501 7.224219 7.215059 7.814303 7.454611 10.290844 4.855508 8.016690 7.847886 10.586043 4.353167 11.024343 4.342219 12.247641 2.174742 11.566710 3.088902 11.976056 3.076579 13.442154 1.107507 8.214900 7.598048 8.560030 8.279809 10.204253 5.193583 10.992416 5.176138 11.940405 3.204434 12.641826 3.185285 13.664683 13.390617 14.363094 0.000000 9.035259 6.705754 6.755013 6.243046 7.146542 6.905696 6.397105 6.286880 7.468974 6.484010 9.702651 4.884806 7.533061 7.070105 9.824882 4.613425 10.433458 4.117488 11.347930 2.180822 10.656381 3.427816 11.226863 2.724374 12.426822 1.104016 8.083998 6.407903 8.196722 7.436247 9.451586 5.565369 10.540156 4.827834 10.928223 3.752172 11.905464 2.523762 12.644473 12.262651 13.389908 1.780309 0.000000 9.120444 6.704642 7.211899 6.981999 7.254003 6.782254 6.479407 6.757934 7.009206 6.404889 9.856380 4.886279 6.925384 6.631639 10.213344 4.112795 10.402742 4.620598 11.578329 2.181360 11.065166 2.719744 11.249687 3.432659 12.686534 1.104143 7.520478 6.500609 7.384763 6.894592 9.995761 4.819686 10.332594 5.574922 11.489541 2.513217 11.807311 3.760306 12.781301 12.648151 13.666662 1.780902 1.787897 0.000000 0.3626353 0.1145546 0.1095261 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= 297 298 298 298 298 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 20100 NPrTT= 101174 LenC2= 16918 LenP2D= 51335. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 6.28D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 293 295 295 295 297 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1793.72766534554 -1793.45126929021 0.276396055335 -1793.91778948127 -0.466520191061 -1794.05421802847 -0.136428547200 -1794.19108237722 -0.136864348752 -1794.20963008707 -0.018547709844 -1794.21215521234 -0.002525125275 -1794.21278031135 -0.000625099013 -1794.21283164894 -0.000051337583 -1794.21268369465 0.000147954284 -1794.21268916947 -0.000005474812 -1794.21268691921 0.000002250254 -1794.21269069395 -0.000003774743 -1794.21269086016 -0.000000166201 -1794.21269087104 -0.000000010883 -1794.21269087167 -0.000000000633 -1794.21269087174 -0.000000000064 -1794.21269087173 0.000000000007 -1794.21269087 18 1.788937988693e+03 -9.473342219461e+03 3.261474755417e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 314414 IEndB= 314414 NGot= 402653184 MDV= 402453067 LenX= 402453067 LenY= 402355282 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.27808237e-03 -1.79624033e+00 -3.46519647e-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 16 16 8 8 6 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 0.002297097 0.019000447 0.039680517 -0.002429738 0.019056423 0.039713472 -0.000097290 0.055330158 0.007151628 -0.000031715 0.025760093 -0.042655285 0.000221221 -0.019008547 -0.022879834 0.000011854 -0.012346709 0.007719781 -0.000072235 -0.004944084 -0.005810159 0.000082231 -0.031734871 0.007826971 -0.000052504 -0.002903280 0.014861218 -0.000000945 -0.009016624 -0.009716177 -0.005081374 -0.002473274 -0.001208051 0.005158715 -0.002458013 -0.001159126 0.000000183 -0.006006525 0.003632457 0.000015891 -0.011437585 -0.004545409 -0.000549800 0.015963019 -0.004129209 -0.003373551 -0.014486571 0.005726179 0.003449417 -0.014396615 0.005701051 0.000625299 0.016039677 -0.004092256 0.009025192 -0.003525591 -0.011948365 -0.009002782 -0.003626589 -0.011860810 -0.001810404 0.008443927 0.000394598 0.001005067 -0.006839547 0.005713366 -0.001106018 -0.006969940 0.005814438 0.001737702 0.008431103 0.000311209 0.002821126 -0.002589084 -0.008075277 -0.002823499 -0.002611031 -0.008113974 0.000010328 0.001457586 0.007065391 -0.000008345 0.002681564 -0.007237140 0.000010621 -0.005197958 0.003286900 -0.000003364 -0.005693922 -0.002629304 -0.004918607 0.002949096 0.002318586 0.004369649 -0.001849146 0.004411600 -0.004391246 -0.001887525 0.004436095 0.004924130 0.002972762 0.002319602 0.002209925 0.003291185 -0.004542150 -0.003109475 -0.005257583 -0.001551165 0.003082067 -0.005194198 -0.001546857 -0.002196083 0.003266950 -0.004519151 0.002625921 -0.005784760 -0.000807436 0.001909599 0.004150344 -0.004179082 0.008554310 0.000535510 0.000038453 -0.008551229 0.000568776 0.000042086 -0.001917378 0.004136063 -0.004158787 -0.002619965 -0.005795109 -0.000800595 0.055330158 0.010724814 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1794.24216798322 -1794.24215363165 0.000014351570 -1794.24214939294 0.000004238707 -1794.24186656124 0.000282831705 -1794.24186992410 -0.000003362869 -1794.24186603220 0.000003891901 -1794.24187186394 -0.000005831735 -1794.24187199603 -0.000000132088 -1794.24187199674 -0.000000000709 -1794.24187199713 -0.000000000393 -1794.24187199715 -0.000000000025 -1794.24187200 11 1.786985245687e+03 -9.332983201994e+03 3.192513942245e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 314414 IEndB= 314414 NGot= 402653184 MDV= 402453067 LenX= 402453067 LenY= 402355282 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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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 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 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 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|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 0.74108 1.22728 0.97882 1.00671 1.08287 0.84912 1.78712 1.81046 1.79663 0.21284 0.20898 0.21150 0.55255 0.85465 0.67288 0.25270 0.88273 0.56092 0.74108 1.22728 0.97882 1.00671 1.08288 0.84910 1.78712 1.81046 1.79663 0.21284 0.20898 0.21150 0.55255 0.85465 0.67287 0.25273 0.88274 0.56089 1.13252 0.85911 0.95869 0.91091 1.25618 1.16487 0.95891 0.45294 0.36326 0.10861 1.13254 0.85911 0.98071 0.85087 1.01362 1.26867 1.08895 0.36186 0.38998 0.24488 1.17466 0.81379 0.69592 1.03137 0.82426 0.84300 0.77215 0.24962 0.18341 0.14276 1.17436 0.81374 0.75653 0.37073 0.77358 0.90844 0.91622 0.18768 -0.24070 -0.23751 1.17430 0.81382 0.75245 0.47495 0.80393 0.90618 0.92162 0.22788 -0.00678 -0.19103 1.17463 0.81379 0.80347 0.24841 0.73526 0.88694 0.82272 0.15432 0.18259 0.06285 1.17437 0.81401 0.75277 0.56225 0.75353 0.90922 0.95415 0.22418 0.03578 0.21547 1.17440 0.81399 0.75498 0.56965 0.73780 0.91098 0.95768 0.21507 0.05773 0.17842 1.17443 0.81400 0.73832 0.61394 0.82474 0.90066 0.84458 0.14453 0.09014 0.09758 1.17443 0.81400 0.73832 0.61396 0.82474 0.90059 0.84465 0.14447 0.09025 0.09746 1.17444 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0.92969 0.90886 0.17923 0.24175 0.20765 1.17419 0.81433 0.72370 0.73036 0.89400 0.92967 0.90889 0.17922 0.24174 0.20766 0.51216 0.21916 0.51121 0.22044 0.51489 0.25150 0.51464 0.24992 0.51125 0.21378 0.51413 0.24024 0.51413 0.24024 0.51125 0.21373 0.51498 0.24666 0.51563 0.25139 0.51563 0.25139 0.51498 0.24665 0.50991 0.26497 0.50958 0.26071 0.50622 0.25496 0.50622 0.25496 0.50957 0.26071 0.50992 0.26497 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 S S O O C 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 0.310175 0.310181 -0.166010 -0.191205 -0.730936 0.576940 0.122679 0.115027 -0.395735 -0.370693 -0.242913 -0.242862 -0.208388 -0.216520 -0.206517 -0.210405 -0.210274 -0.206456 0.448346 0.448340 -0.370766 -0.380663 -0.380491 -0.370608 -0.803775 -0.803778 0.268678 0.268354 0.233616 0.235433 0.274963 0.245626 0.245624 0.275017 0.238366 0.232981 0.232980 0.238370 0.225119 0.229708 0.238825 0.238827 0.229720 0.225102 0.00000 6.18419913e-04 -2.24830704e+00 -3.92089316e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0016 -5.7146 -0.9966 5.8009 -136.6387 -157.5497 -170.0303 0.0039 -0.0054 -3.4578 18.1009 -2.8101 -15.2907 0.0039 -0.0054 -3.4578 -0.0162 -105.8944 -63.7172 0.0249 -38.3469 -90.7421 -0.0073 -52.9317 -26.1332 0.0001 -9505.5565 -1862.2812 -2057.7027 -0.4797 0.3518 -0.5794 -157.2695 0.4589 -123.5653 -2030.3239 -2044.8488 -656.5244 -160.2524 0.0932 -0.1692 0 -1794.241872 9.395E-9 2.844E-5 13.4575513,-2.0892564,-11.3682948,0.0028783,-0.003995,-2.5708165 C01 [X(C22H18O2S2)] 0.0006184 -2.248307 -0.3920893 @ 0.000037703 0.000038453 0.000047314 -0.000036308 0.000035626 0.000045710 0.000010259 -0.000064411 -0.000000181 0.000011901 0.000019490 -0.000045700 0.000001851 0.000046997 -0.000159744 -0.000001082 -0.000049993 -0.000027036 0.000009030 0.000000673 0.000016881 -0.000032307 0.000004996 0.000089748 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-0.000012697 -0.000006018 -0.000004832 0.000007784 0.000003974 0.000005116 0.000007807 0.000004359 0.000000004 -0.000012414 -0.000005657 0.000008548 0.000011740 0.000022298 -0.000009350 -0.000014599 0.000004451 -0.000000990 0.000009149 -0.000012173 0.000000880 0.000009609 -0.000012695 0.000009396 -0.000014926 0.000004269 -0.000008755 0.000011698 0.000022646 360.3641999999997 AuxInfo=1/0/N:25,26,14,13,10,9,21,23,22,24,15,17,16,18,19,20,11,12,7,6,8,5,4,3,1,2/E:(1,2)(7,8,9,10)(11,12,13,14)(15,16)(17,18)(25,26)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.1/rA:44SSOO1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;s1s2s3;s5;s6;s3s4s7;s6;s7;s1;s2;s9;s10s13;s11;s12;s11;s12;;;s15s19;s16s20;s17s19;s18s20;s19;s20;s9;s10;s13;s14;s15;s16;s17;s18;s21;s22;s23;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2066 CBGUSER 000142624 EM64L-G09RevD.01 17-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C22H18O2S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 360.3641999999997 0 1 AuxInfo=1/0/N:25,26,14,13,10,9,21,23,22,24,15,17,16,18,19,20,11,12,7,6,8,5,4,3,1,2/E:(1,2)(7,8,9,10)(11,12,13,14)(15,16)(17,18)(25,26)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.1/rA:44SSOO1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;s1s2s3;s5;s6;s3s4s7;s6;s7;s1;s2;s9;s10s13;s11;s12;s11;s12;;;s15s19;s16s20;s17s19;s18s20;s19;s20;s9;s10;s13;s14;s15;s16;s17;s18;s21;s22;s23;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-623.inp" -scrdir="/scratch/" chk=000142624-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000142624 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 32 32 16 16 12 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 31.9720718 31.9720718 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 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 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 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 (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| 0.000393 0.000072 0.058941 0.025904 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.669936e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2559.2421481612 312 720 312 99 99 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 44 44 44 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 0 360.3641999999997 AuxInfo=1/0/N:25,26,14,13,10,9,21,23,22,24,15,17,16,18,19,20,11,12,7,6,8,5,4,3,1,2/E:(1,2)(7,8,9,10)(11,12,13,14)(15,16)(17,18)(25,26)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.1/rA:44SSOO1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;s1s2s3;s5;s6;s3s4s7;s6;s7;s1;s2;s9;s10s13;s11;s12;s11;s12;;;s15s19;s16s20;s17s19;s18s20;s19;s20;s9;s10;s13;s14;s15;s16;s17;s18;s21;s22;s23;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.990648 0.000000 2.790011 2.789998 0.000000 4.877807 4.877775 2.347083 0.000000 1.911195 1.911197 1.480820 3.573050 0.000000 2.885489 2.885503 2.366416 3.576687 1.508018 0.000000 3.849576 3.849593 2.350571 2.485893 2.380767 1.411423 0.000000 3.833755 3.833832 1.447255 1.239808 2.398867 2.360838 1.481972 0.000000 3.545694 3.545693 3.750738 4.864474 2.642383 1.405723 2.447718 3.695705 0.000000 5.077932 5.077914 3.728574 3.193588 3.728205 2.465546 1.408642 2.606407 2.872990 0.000000 1.844325 4.532516 3.222512 4.558496 2.866355 3.218627 3.695993 3.716188 3.877109 4.664863 0.000000 4.532519 1.844324 3.222448 4.558388 2.866362 3.218701 3.696054 3.716317 3.877194 4.664870 5.731928 0.000000 4.831055 4.831039 4.721161 5.248973 3.875546 2.417043 2.788486 4.253978 1.415019 2.460091 4.789391 4.789452 0.000000 5.470282 5.470257 4.717776 4.575767 4.299583 2.811766 2.413951 3.839777 2.472128 1.412016 5.129466 5.129489 1.421415 0.000000 2.831774 5.237195 3.247570 4.079115 3.521495 3.986867 4.022730 3.593965 4.913789 4.971627 1.414232 6.260985 5.702795 5.731906 0.000000 5.417165 2.825020 4.367046 5.446459 3.785287 3.645395 4.155247 4.583849 3.835652 4.780188 6.553427 1.413969 4.479947 4.912388 7.236945 0.000000 2.825027 5.416720 4.366558 5.445835 3.784722 3.644428 4.154196 4.582937 3.834637 4.779087 1.413975 6.552767 4.478835 4.911242 2.451610 7.143105 0.000000 5.236743 2.831782 3.246721 4.077946 3.520900 3.986153 4.021790 3.593088 4.913209 4.970610 6.260296 1.414238 5.702103 5.731022 6.489188 2.451608 7.235559 0.000000 4.688948 7.227449 5.318758 5.515032 5.388288 5.242038 5.106115 5.156599 5.727789 5.474899 2.845582 8.128632 6.043394 5.929570 2.467736 8.850848 2.465618 8.468731 0.000000 7.227459 4.688950 5.318651 5.514820 5.388301 5.242169 5.106226 5.156737 5.727986 5.474971 8.128641 2.845585 6.043597 5.929709 8.469586 2.465618 8.850049 2.467737 10.114813 0.000000 4.145907 6.563269 4.401022 4.619974 4.759484 4.927268 4.714449 4.378804 5.729555 5.352408 2.442005 7.455229 6.252615 6.088903 1.412364 8.354515 2.821223 7.626306 1.419636 9.464219 0.000000 6.711196 4.142226 5.282865 5.865199 4.962411 4.665987 4.838473 5.226669 4.851730 5.189229 7.707882 2.443859 5.180158 5.342612 8.275566 1.412247 8.281492 2.824797 9.814042 1.419574 9.308143 0.000000 4.142225 6.710827 5.282492 5.864675 4.961969 4.665177 4.837529 5.225844 4.850837 5.188175 2.443856 7.707311 5.179098 5.341486 2.824798 8.281650 1.412239 8.274174 1.419583 9.813313 2.437129 9.322274 0.000000 6.562906 4.145906 4.400353 4.618874 4.759045 4.926732 4.713683 4.378113 5.729122 5.351499 7.454651 2.442005 6.252056 6.088128 7.626494 2.821221 8.353146 1.412355 9.463456 1.419645 8.655507 2.437127 9.306755 0.000000 6.206405 8.711393 6.678539 6.513452 6.847072 6.589924 6.290152 6.344206 7.008669 6.426682 4.363650 9.521733 7.118609 6.844141 3.858959 10.205321 3.858103 9.796278 1.518323 11.344281 2.555441 11.091722 2.556026 10.708622 0.000000 8.711397 6.206406 6.678401 6.513180 6.847077 6.590064 6.290260 6.344312 7.008903 6.426767 9.521732 4.363652 7.118869 6.844325 9.797152 3.858116 10.204479 3.858945 11.344267 1.518322 10.709416 2.556036 11.090935 2.555430 12.495263 0.000000 3.443511 3.443514 4.295212 5.754444 2.944540 2.178776 3.442724 4.538482 1.094649 3.967634 4.097826 4.097921 2.193483 3.468775 5.314630 3.993036 3.992207 5.314241 6.181942 6.182154 6.224213 5.155915 5.155176 6.223947 7.512177 7.512435 0.000000 5.917352 5.917340 4.244862 3.044405 4.555526 3.453594 2.178020 2.898019 3.967432 1.094626 5.342661 5.342665 3.463242 2.196554 5.395842 5.497885 5.496813 5.394773 5.757544 5.757595 5.590519 5.701950 5.700888 5.589516 6.526485 6.526539 5.062044 0.000000 5.572550 5.572528 5.760733 6.339611 4.798359 3.413082 3.884220 5.348712 2.174769 3.444991 5.559873 5.559933 1.095814 2.177725 6.576847 5.048545 5.047502 6.576238 6.700825 6.701053 7.071655 5.698031 5.696994 7.071169 7.699521 7.699828 2.523684 4.362502 0.000000 6.526432 6.526401 5.753613 5.343371 5.393690 3.906784 3.413845 4.764549 3.455912 2.176675 6.067617 6.067629 2.180448 1.095191 6.619190 5.710412 5.709284 6.618295 6.518609 6.518744 6.814438 5.954830 5.953674 6.813628 7.248397 7.248590 4.364384 2.537267 2.496313 0.000000 2.953784 4.982887 2.843547 3.748538 3.451530 4.227278 4.201325 3.408258 5.349736 5.304343 2.175123 5.966280 6.242711 6.228063 1.094186 7.092513 3.440304 6.011326 3.460415 8.151076 2.184718 8.096938 3.918966 7.167748 4.738690 9.473025 5.754554 5.664669 7.188267 7.163684 0.000000 5.311404 2.942772 4.812744 6.089636 3.913241 3.638162 4.420770 5.091455 3.449493 4.979677 6.496453 2.175424 4.110797 4.828123 7.366583 1.094792 6.920273 3.440927 8.836414 3.458236 8.480740 2.183225 8.105767 3.915975 10.204494 4.737909 3.364849 5.832452 4.493081 5.607235 7.351021 0.000000 2.942771 5.310587 4.811877 6.088525 3.912261 3.636525 4.419071 5.090072 3.447640 4.977823 2.175423 6.495259 4.108781 4.826121 3.440924 6.919619 1.094793 7.364754 3.458241 8.834972 3.915977 8.104911 2.183225 8.478853 4.737899 10.202987 3.363289 5.830668 4.491157 5.605255 4.339974 6.535964 0.000000 4.982042 2.953790 2.841951 3.746480 3.450454 4.226013 4.199678 3.406508 5.348696 5.302645 5.965005 2.175127 6.241508 6.226580 6.010598 3.440301 7.090638 1.094188 8.149523 3.460419 7.166788 3.918966 8.094982 2.184713 9.471433 4.738675 5.753808 5.662868 7.187190 7.162185 5.383480 4.339977 7.348858 0.000000 5.001049 7.251654 4.866250 4.721927 5.485713 5.723443 5.325027 4.759618 6.639721 5.924961 3.431642 8.039174 7.120980 6.805670 2.169467 9.012099 3.917584 8.033331 2.180500 9.900460 1.096412 9.887076 3.433770 9.000249 2.761745 11.083330 7.198849 5.987591 7.985221 7.484926 2.506574 9.241256 5.012305 7.477337 0.000000 7.490826 4.996580 6.238936 6.752568 5.799148 5.321005 5.522108 6.098766 5.249065 5.662908 8.455364 3.434753 5.373990 5.580339 9.108642 2.172137 8.893988 3.921477 10.492500 2.179894 10.096517 1.096697 9.913737 3.433568 11.737016 2.761543 5.493115 6.174611 5.703045 6.040777 9.013115 2.507861 8.622382 5.015632 10.719181 0.000000 4.996583 7.490242 6.238321 6.751653 5.798480 5.319804 5.520685 6.097575 5.247702 5.661208 3.434753 8.454438 5.372275 5.578476 3.921479 8.893748 2.172132 9.106881 2.179902 10.491276 3.433568 9.913277 1.096698 10.094677 2.761521 11.735689 5.492002 6.172874 5.701325 6.038798 5.015634 8.622885 2.507866 9.010861 4.344314 10.413219 0.000000 7.251065 5.001047 4.865237 4.720150 5.485029 5.722559 5.323764 4.758390 6.638970 5.923472 8.038218 3.431642 7.120021 6.804382 8.033089 3.917585 9.010334 2.169458 9.899165 2.180513 8.999750 3.433771 9.885206 1.096415 11.081958 2.761730 7.198348 5.985904 7.984363 7.483564 7.477917 5.012305 9.239040 2.506565 9.219318 4.344318 10.716850 0.000000 6.704680 9.119824 7.210894 6.980286 7.253258 6.781123 6.477740 6.756189 7.008228 6.402921 4.886291 9.855269 6.924086 6.629864 4.620351 10.402497 4.113094 10.211058 2.181364 11.576698 3.432308 11.249115 2.720193 11.062698 1.104149 12.684698 7.519874 6.498301 7.383632 6.892658 5.574550 10.333290 4.820140 9.992791 3.759723 11.807336 2.514064 11.486324 0.000000 6.705722 9.035734 6.755586 6.244249 7.147110 6.906742 6.398445 6.287740 7.470183 6.485914 4.884795 9.703524 7.534718 7.072112 4.117173 10.435500 4.613696 9.824754 2.180822 11.349242 2.723906 11.229048 3.428188 10.656564 1.104012 12.428269 8.084971 6.409984 8.198430 7.438520 4.827355 10.542903 5.565776 9.450416 2.522867 11.908374 3.752775 10.927706 1.787900 0.000000 6.653013 9.339109 7.397780 7.400859 7.530918 7.409157 7.224237 7.215696 7.813313 7.454403 4.855501 10.291104 8.015460 7.847028 4.342854 11.025088 4.352524 10.585866 2.174741 12.248033 3.077462 11.976837 3.088015 11.566635 1.107507 13.442578 8.213688 7.598130 8.558413 8.278789 5.177083 10.993497 5.192642 10.203660 3.186810 12.642918 3.202913 11.940033 1.780887 1.780325 0.000000 9.338964 6.653023 7.396881 7.399427 7.530744 7.409502 7.224220 7.215059 7.814303 7.454610 10.290844 4.855509 8.016690 7.847887 10.586044 4.353168 11.024344 4.342220 12.247641 2.174742 11.566710 3.088902 11.976056 3.076579 13.442154 1.107508 8.214900 7.598048 8.560030 8.279809 10.204253 5.193584 10.992416 5.176139 11.940405 3.204434 12.641826 3.185285 13.664684 13.390617 14.363094 0.000000 9.035259 6.705754 6.755013 6.243046 7.146542 6.905696 6.397105 6.286880 7.468974 6.484009 9.702650 4.884806 7.533061 7.070105 9.824882 4.613425 10.433457 4.117488 11.347930 2.180821 10.656381 3.427815 11.226863 2.724374 12.426822 1.104016 8.083998 6.407903 8.196721 7.436247 9.451585 5.565368 10.540155 4.827834 10.928222 3.752171 11.905463 2.523762 12.644473 12.262651 13.389907 1.780309 0.000000 9.120444 6.704642 7.211899 6.981999 7.254002 6.782254 6.479407 6.757934 7.009206 6.404888 9.856380 4.886279 6.925384 6.631639 10.213344 4.112795 10.402742 4.620597 11.578329 2.181360 11.065165 2.719743 11.249687 3.432659 12.686534 1.104143 7.520478 6.500609 7.384763 6.894592 9.995761 4.819686 10.332594 5.574921 11.489541 2.513216 11.807311 3.760306 12.781302 12.648150 13.666661 1.780901 1.787896 0.000000 C22H18O2S2 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 0 360.3641999999997 AuxInfo=1/0/N:25,26,14,13,10,9,21,23,22,24,15,17,16,18,19,20,11,12,7,6,8,5,4,3,1,2/E:(1,2)(7,8,9,10)(11,12,13,14)(15,16)(17,18)(25,26)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.1/rA:44SSOO1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;s1s2s3;s5;s6;s3s4s7;s6;s7;s1;s2;s9;s10s13;s11;s12;s11;s12;;;s15s19;s16s20;s17s19;s18s20;s19;s20;s9;s10;s13;s14;s15;s16;s17;s18;s21;s22;s23;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3626353 0.1145546 0.1095261 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= 20100 NPrTT= 101174 LenC2= 16918 LenP2D= 51335. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 6.28D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 293 295 295 295 297 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1793.78384901769 -1793.40281875883 0.381030258862 -1793.94879293450 -0.545974175667 -1794.04055970658 -0.091766772082 -1794.19943486709 -0.158875160510 -1794.23645984287 -0.037024975783 -1794.24064383445 -0.004183991581 -1794.24191281849 -0.001268984037 -1794.24201282060 -0.000100002112 -1794.24201795528 -0.000005134675 -1794.24188615221 0.000131803067 -1794.24189104915 -0.000004896940 -1794.24188884737 0.000002201781 -1794.24189161621 -0.000002768840 -1794.24189169683 -0.000000080619 -1794.24189170327 -0.000000006440 -1794.24189170383 -0.000000000563 -1794.24189170393 -0.000000000095 -1794.24189170392 0.000000000009 -1794.24189170 19 1.786985372806e+03 -9.332984155867e+03 3.192514743196e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 314926 IEndB= 314926 NGot= 402653184 MDV= 402452555 LenX= 402452555 LenY= 402354770 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 402652428 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= 740000000 NMat= 135 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= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 2.11D-14 1.00D-09 XBig12= 6.18D+02 1.25D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 2.11D-14 1.00D-09 XBig12= 1.76D+02 1.79D+00. 132 vectors produced by pass 2 Test12= 2.11D-14 1.00D-09 XBig12= 1.43D+00 1.31D-01. 132 vectors produced by pass 3 Test12= 2.11D-14 1.00D-09 XBig12= 1.63D-03 3.40D-03. 102 vectors produced by pass 4 Test12= 2.11D-14 1.00D-09 XBig12= 2.89D-07 3.78D-05. 21 vectors produced by pass 5 Test12= 2.11D-14 1.00D-09 XBig12= 3.81D-11 3.86D-07. 3 vectors produced by pass 6 Test12= 2.11D-14 1.00D-09 XBig12= 9.96D-15 5.67D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 654 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 273.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 331.383 -0.002 236.924 0.013 0.699 252.389 485.364 -0.007 511.917 0.044 24.407 606.282 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9877.300S 2017-07-17T20:33:55.000+02:00 -88.09414 -88.09413 -18.80903 -18.76798 -10.03263 -10.02536 -9.94332 -9.93849 -9.93849 -9.93751 -9.93354 -9.93344 -9.93134 -9.93044 -9.92481 -9.92480 -9.91597 -9.91596 -9.91246 -9.91244 -9.91107 -9.91106 -9.90923 -9.90922 -9.89756 -9.89756 -7.69492 -7.69491 -5.71868 -5.71867 -5.71381 -5.71380 -5.70323 -5.70323 -1.00841 -0.94903 -0.80856 -0.79050 -0.78950 -0.74997 -0.72409 -0.71808 -0.70853 -0.68962 -0.68147 -0.68133 -0.66404 -0.63135 -0.60133 -0.59691 -0.58996 -0.55656 -0.55482 -0.55307 -0.52930 -0.52217 -0.51798 -0.47033 -0.46226 -0.44531 -0.43583 -0.42980 -0.42624 -0.42127 -0.41953 -0.41248 -0.40710 -0.40355 -0.39079 -0.38015 -0.37963 -0.37917 -0.37803 -0.37798 -0.36182 -0.34723 -0.34670 -0.34632 -0.34480 -0.33935 -0.33781 -0.32920 -0.32203 -0.31857 -0.31619 -0.30468 -0.30408 -0.29179 -0.29085 -0.26630 -0.25132 -0.24569 -0.24044 -0.23275 -0.23192 -0.22754 -0.22061 -0.21345 -0.19821 -0.09831 -0.07181 -0.06361 -0.04533 -0.04381 -0.04303 -0.00785 -0.00724 0.00524 0.02796 0.05510 0.06123 0.08778 0.08898 0.09085 0.09432 0.09437 0.10593 0.10602 0.10948 0.11445 0.11919 0.12345 0.13362 0.13417 0.13617 0.14096 0.14869 0.15095 0.15241 0.15821 0.15839 0.16229 0.17259 0.17667 0.17988 0.18346 0.18778 0.19652 0.20191 0.20658 0.21223 0.21393 0.22134 0.23339 0.23461 0.24804 0.24950 0.25035 0.25685 0.25932 0.26823 0.27175 0.27841 0.27858 0.29405 0.30346 0.30779 0.31472 0.31749 0.32618 0.32742 0.33451 0.33677 0.33780 0.33989 0.34560 0.34779 0.35398 0.35635 0.36013 0.36408 0.36737 0.37599 0.37843 0.37917 0.38322 0.38905 0.39037 0.39291 0.39899 0.40393 0.40599 0.40757 0.40940 0.42435 0.42523 0.43053 0.43751 0.43794 0.44205 0.45103 0.45625 0.46042 0.47240 0.47542 0.48225 0.49119 0.50803 0.51371 0.52795 0.52829 0.53530 0.54111 0.54297 0.55034 0.57259 0.58009 0.59515 0.60223 0.61299 0.61531 0.62191 0.62426 0.62962 0.63766 0.64546 0.65129 0.65231 0.65649 0.67551 0.68171 0.70202 0.71674 0.73550 0.76131 0.76639 0.77590 0.78110 0.79266 0.79764 0.81567 0.83153 0.83278 0.85971 0.87448 0.88514 0.89047 0.89985 0.90826 0.91359 0.92393 0.92965 0.94995 0.95258 0.95481 0.96445 0.98247 0.98507 0.99771 1.01201 1.02098 1.03750 1.04982 1.06922 1.07740 1.08087 1.08196 1.08611 1.09812 1.11817 1.14294 1.17076 1.18215 1.18797 1.21020 1.21044 1.22405 1.25384 1.26882 1.28452 1.31309 1.34016 1.36413 1.45855 1.47148 1.50371 1.66964 1.76292 5.14445 5.14601 5.16863 5.17963 5.26220 5.26518 7.45850 7.52142 22.26154 22.30596 22.31281 22.47427 22.51311 22.52838 22.53724 22.56335 22.56452 22.56776 22.58518 22.61249 22.61969 22.65304 22.65498 22.66500 22.67947 22.68767 22.69651 22.77470 22.77683 22.78697 41.51840 41.55657 191.71174 191.77873 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 S S O O C 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 0.310199 0.310205 -0.165827 -0.191128 -0.731268 0.577315 0.122705 0.114662 -0.395854 -0.370751 -0.242729 -0.242679 -0.208345 -0.216583 -0.206580 -0.210405 -0.210274 -0.206520 0.448256 0.448250 -0.370774 -0.380510 -0.380338 -0.370615 -0.803789 -0.803791 0.268684 0.268354 0.233595 0.235427 0.274924 0.245620 0.245619 0.274979 0.238349 0.232947 0.232946 0.238353 0.225131 0.229720 0.238837 0.238837 0.229732 0.225114 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 S S O O C C C C C C C C C C C C C C C C C C C C C C 0.310199 0.310205 -0.165827 -0.191128 -0.731268 0.577315 0.122705 0.114662 -0.127171 -0.102397 -0.242729 -0.242679 0.025250 0.018845 0.068344 0.035216 0.035345 0.068459 0.448256 0.448250 -0.132425 -0.147563 -0.147392 -0.132262 -0.110101 -0.110108 0.00000 3.41928804e-04 1.85842755e+00 -1.32403182e+00 3.31383059e+02 -1.80541210e-03 2.36923967e+02 1.33817256e-02 6.98957322e-01 2.52389252e+02 -29.1621 -26.7424 -5.2332 0.0001 0.0005 0.0013 6.8136 11.5287 19.6020 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -29.0367 -26.5895 19.1423 19.9110 24.5303 32.8178 41.8937 45.2667 74.5382 85.2799 111.4907 132.0087 137.9020 168.3885 169.1743 224.9066 236.9845 263.3161 281.5361 291.1814 301.7450 347.7349 358.7414 359.4200 385.9135 391.6415 402.3364 409.0275 409.9817 415.3480 498.7861 507.1250 507.1401 512.3231 559.4344 595.5190 607.9658 612.4269 630.6626 630.8589 657.0396 698.7558 705.4228 713.1965 714.2820 753.0261 783.5040 786.9041 787.4852 799.8976 810.4059 825.1192 828.4169 851.6839 852.6551 894.1505 907.2076 959.4351 960.8024 968.5362 974.6958 980.5823 983.9632 987.6546 988.0161 1002.4122 1003.5299 1004.0914 1021.2539 1047.4912 1047.6616 1074.4321 1075.6311 1092.7210 1115.4947 1115.8475 1169.0036 1183.4904 1187.9086 1188.7732 1219.9795 1220.2009 1234.0184 1277.6094 1294.2454 1294.7191 1362.8243 1363.5065 1392.9341 1393.2037 1398.8678 1398.8889 1406.3627 1452.0456 1457.3446 1469.7383 1469.8426 1473.7089 1473.7384 1478.1119 1478.2395 1575.0300 1575.7610 1603.0862 1603.1142 1605.9663 1617.3370 1710.9485 2977.2537 2977.3127 3058.9227 3058.9433 3088.2602 3088.2887 3125.1295 3125.1590 3130.6812 3130.7576 3134.4422 3147.6228 3156.7925 3156.8209 3158.6896 3168.7388 3168.8295 3171.4747 1.0173 1.0182 5.6974 5.2985 4.8012 5.5247 3.7892 4.4954 4.9814 8.0969 5.4287 4.6726 5.4846 6.3392 5.9887 5.5771 5.9088 5.5832 7.6500 5.4199 5.7807 7.1022 3.3150 2.9295 9.2818 7.8562 7.5407 2.8772 3.0812 3.3487 4.1000 2.9541 3.0722 6.9250 8.9652 9.6396 5.6868 5.8857 6.9685 6.9729 4.9769 6.9520 4.2329 3.5504 3.5203 7.4779 1.8087 4.1959 5.1404 3.2860 3.9520 1.3907 1.7279 1.2426 1.2819 1.4508 6.9387 1.3083 1.3319 1.3993 3.1626 1.3755 1.8681 1.4029 1.4443 1.3635 3.9745 4.2942 2.0427 1.5747 1.5751 2.8896 2.9041 2.1999 1.3147 1.3135 1.1134 2.2244 1.1157 1.1494 2.9934 2.9821 3.5796 1.5043 1.2804 1.2794 4.8926 4.9757 3.2755 3.2575 1.2227 1.2228 8.1274 2.5366 2.6006 1.0913 1.0914 1.0566 1.0566 2.4589 2.4573 6.1966 6.2240 6.1978 6.2077 7.7074 7.2709 12.9783 1.0389 1.0389 1.0948 1.0947 1.0999 1.0999 1.0888 1.0888 1.0898 1.0898 1.0861 1.0899 1.0957 1.0958 1.0957 1.0958 1.0958 1.1004 0.0005 0.0004 0.0012 0.0012 0.0017 0.0035 0.0039 0.0054 0.0163 0.0347 0.0398 0.0480 0.0615 0.1059 0.1010 0.1662 0.1955 0.2281 0.3573 0.2707 0.3101 0.5060 0.2514 0.2230 0.8144 0.7100 0.7192 0.2836 0.3051 0.3404 0.6010 0.4476 0.4655 1.0709 1.6531 2.0142 1.2385 1.3006 1.6330 1.6350 1.2659 1.9999 1.2411 1.0640 1.0582 2.4983 0.6542 1.5308 1.8782 1.2387 1.5292 0.5579 0.6987 0.5311 0.5491 0.6834 3.3646 0.7095 0.7244 0.7734 1.7702 0.7793 1.0656 0.8063 0.8307 0.8072 2.3582 2.5508 1.2552 1.0180 1.0186 1.9654 1.9797 1.5476 0.9639 0.9636 0.8965 1.8357 0.9276 0.9570 2.6250 2.6160 3.2116 1.4467 1.2636 1.2636 5.3539 5.4503 3.7444 3.7253 1.4097 1.4099 9.4711 3.1511 3.2543 1.3889 1.3892 1.3520 1.3521 3.1652 3.1637 9.0569 9.1054 9.3843 9.3997 11.7120 11.2057 22.3842 5.4255 5.4257 6.0354 6.0354 6.1807 6.1808 6.2653 6.2654 6.2932 6.2934 6.2869 6.3620 6.4334 6.4337 6.4408 6.4826 6.4831 6.5213 0.4753 0.5698 0.6976 1.2099 0.4506 0.0088 0.1438 1.8957 0.7065 0.3472 0.5663 0.7107 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