Gaussian 09 GINC-KIMIK2065 CBGUSER 000043199 EM64L-G09RevD.01 12-May-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 343.05246999999986 0 1 AuxInfo=1/0/N:8,9,10,14,15,16,17,6,12,5,7,13,18,11,1,4,3,2/E:(1,2)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,12.3,13.3,14.3,16.1/rA:37IOOO1CCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s2s6;s5;s5;s7;s2s3s4;s3;s12;s13;s13;s14;s15;s1s16s17;s5;s6;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s12;s12;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20095.inp" -scrdir="/scratch/" chk=000043199.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 000043199 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 37 127 16 16 16 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 1 126.9004000 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 5 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 2 3 3 4 5 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 12 12 12 13 13 14 14 15 15 16 16 17 17 18 7 11 11 12 11 6 8 9 19 7 20 21 10 22 23 24 25 26 27 28 29 30 31 13 32 33 14 15 16 34 17 35 18 36 18 37 2.0775 1.4291 1.3633 1.3624 1.4315 1.2236 1.5393 1.5288 1.5312 1.0971 1.5335 1.0983 1.0978 1.5227 1.0958 1.0946 1.0949 1.0956 1.0949 1.0968 1.0938 1.0959 1.0939 1.095 1.5005 1.0973 1.0972 1.3903 1.3904 1.3949 1.0865 1.3949 1.0865 1.3949 1.0871 1.395 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 11 6 6 6 8 8 9 5 5 5 7 7 20 2 2 2 6 6 10 5 5 5 23 23 24 5 5 5 26 26 27 7 7 7 29 29 30 2 2 3 3 3 3 13 13 32 12 12 14 13 13 16 13 13 17 14 14 18 15 15 18 1 1 16 2 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 11 12 8 9 19 9 19 19 7 20 21 20 21 21 6 10 22 10 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 3 4 4 13 32 33 32 33 33 14 15 15 16 34 34 17 35 35 18 36 36 18 37 37 16 17 17 115.667 115.5756 112.4124 109.7169 107.7027 109.7437 108.7036 108.4593 115.9331 108.3816 108.0529 109.1553 108.5151 106.3917 107.3473 108.4925 109.4082 113.4006 109.5343 108.5958 112.3905 110.7931 110.1987 108.3173 107.2772 107.6845 111.9014 109.2263 113.0423 106.9539 109.428 105.9394 110.9065 112.6266 110.6571 106.924 108.3427 107.1798 108.0951 125.9115 125.9934 109.0434 109.7089 109.7218 110.2283 110.2195 107.9062 119.6307 119.7136 120.6557 119.6726 120.9249 119.4023 119.6712 120.9206 119.408 120.0082 118.7953 121.1965 119.9986 118.8047 121.1967 119.9845 120.0217 119.9937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 7 7 12 12 11 11 11 8 8 8 9 9 9 19 19 19 6 6 6 9 9 9 19 19 19 6 6 6 8 8 8 19 19 19 5 5 5 20 20 20 21 21 21 2 2 2 6 6 6 22 22 22 3 3 32 32 33 33 12 12 15 15 12 12 14 14 13 13 34 34 13 13 35 35 14 14 36 36 15 15 37 37 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 7 7 7 11 11 11 11 12 12 12 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 6 10 22 3 4 2 4 13 32 33 7 20 21 7 20 21 7 20 21 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 2 10 22 2 10 22 2 10 22 29 30 31 29 30 31 29 30 31 14 15 14 15 14 15 16 34 16 34 17 35 17 35 18 36 18 36 18 37 18 37 1 17 1 17 1 16 1 16 178.4423 -58.6554 59.6613 149.9566 -29.9901 -179.9513 -0.0047 179.9982 59.1881 -59.1947 -57.1985 179.7029 64.7999 65.2119 -57.8867 -172.7896 -176.9182 59.9831 -54.9198 67.7008 -53.6331 -172.7067 -54.6945 -176.0284 64.898 -173.1629 65.5032 -53.5704 44.7528 162.9858 -79.3429 168.7355 -73.0316 44.6397 -72.6452 45.5878 163.2591 -63.6154 176.5661 55.0844 59.0767 -60.7417 177.7765 174.6318 54.8133 -66.6684 -52.4995 67.2903 -172.7673 66.6641 -173.546 -53.6036 -171.3298 -51.54 68.4024 -89.9327 90.0065 30.5589 -149.5019 149.5654 -30.4954 179.9413 0.0828 0.0027 -179.8559 -179.9355 -0.0928 0.0031 179.8457 -0.0142 -179.9261 179.8465 -0.0654 0.0025 179.93 -179.8425 0.085 -179.8579 0.0199 0.0519 179.9296 179.8637 -0.014 -0.062 -179.9397 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 197 222 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 37 37 37 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= 10585 NPrTT= 52746 LenC2= 9288 LenP2D= 29390. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 219 RedAO= T EigKep= 8.47D-04 NBF= 219 NBsUse= 219 1.00D-06 EigRej= -1.00D+00 NBFU= 219 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 197 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00053 0.00278 0.00294 0.00391 0.00467 0.00483 0.00760 0.01002 0.01619 0.01937 0.02155 0.02156 0.02157 0.02159 0.02172 0.02185 0.02191 0.02210 0.02401 0.03360 0.03757 0.04315 0.04777 0.04855 0.05070 0.05177 0.05408 0.05430 0.05539 0.05594 0.05636 0.05769 0.06743 0.07066 0.07898 0.09201 0.10566 0.11412 0.12564 0.13811 0.14928 0.15641 0.15791 0.15979 0.15994 0.16000 0.16000 0.16002 0.16005 0.16010 0.16027 0.16048 0.16179 0.16195 0.16786 0.17783 0.18967 0.20139 0.21899 0.22013 0.22272 0.24018 0.24651 0.24945 0.24998 0.25009 0.25033 0.25798 0.27070 0.29216 0.29369 0.29632 0.30652 0.31767 0.32961 0.33897 0.33941 0.33978 0.34011 0.34037 0.34139 0.34165 0.34181 0.34239 0.34248 0.34259 0.34410 0.34461 0.34570 0.35041 0.35149 0.35196 0.35220 0.35428 0.41580 0.42214 0.42471 0.43190 0.46494 0.46732 0.47161 0.47926 0.52202 0.54151 0.91889 RFO step: Lambda=-4.53588262D-08. 1 2 3 0.00294656 0.00000521 0.00000000 0.00000266 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 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 4.07232 2.86467 2.59871 2.62593 2.84817 2.37199 2.94438 2.92636 2.92648 2.10025 2.90250 2.09391 2.09721 2.90047 2.08851 2.09067 2.09188 2.08932 2.08948 2.09117 2.08440 2.08700 2.08477 2.08878 2.84748 2.08675 2.08654 2.67635 2.67695 2.66990 2.07155 2.66934 2.07144 2.66836 2.06628 2.66897 2.06635 2.02217 1.98583 1.96228 1.97921 1.83749 1.93909 1.87040 1.86637 2.05668 1.91005 1.88956 1.89115 1.84595 1.86042 1.85905 1.88753 1.86531 1.97797 1.95077 1.91774 1.94621 1.95014 1.92788 1.88474 1.87079 1.88093 1.93903 1.92632 1.94673 1.88497 1.87163 1.89292 1.93185 1.93357 1.91891 1.90357 1.89115 1.88362 1.87659 2.21780 2.18873 1.87204 1.88292 1.88384 1.96260 1.96595 1.89313 2.10558 2.10491 2.07269 2.11303 2.09109 2.07905 2.11278 2.09132 2.07908 2.07702 2.09898 2.10718 2.07725 2.09926 2.10667 2.08426 2.08532 2.11359 2.71448 -1.43712 0.62677 3.13411 -0.01977 3.13594 0.00638 -3.07889 1.08616 -0.95624 -0.88240 -3.05243 1.20950 1.33570 -0.83433 -2.85559 -2.91300 1.20016 -0.82110 1.22899 -0.88216 -2.97584 -1.01035 -3.12150 1.06801 -3.04342 1.12861 -0.96507 0.95166 3.04212 -1.13553 -3.10134 -1.01087 1.09466 -1.06579 1.02468 3.13021 -1.19713 3.01271 0.83421 0.98228 -1.09107 3.01362 2.97150 0.89815 -1.28034 -1.05877 1.05516 3.13565 0.99808 3.11201 -1.09068 -3.08888 -0.97496 1.10554 -1.60983 1.53109 0.45741 -2.68486 2.60305 -0.53922 3.14149 0.00454 0.00056 -3.13639 -3.14073 -0.00394 0.00020 3.13698 0.00090 3.14008 3.13787 -0.00613 -0.00239 -3.14081 -3.13921 0.00556 3.13199 -0.00316 -0.00718 3.14085 -3.13125 0.00390 0.00716 -3.14088 -0.00001 -0.00007 0.00001 -0.00003 -0.00010 0.00002 -0.00002 -0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00003 0.00000 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00013 0.00012 0.00005 0.00000 0.00018 -0.00001 -0.00004 -0.00006 -0.00003 0.00001 -0.00008 0.00003 0.00002 -0.00004 0.00003 0.00000 0.00002 0.00001 0.00003 0.00004 -0.00001 0.00002 0.00004 0.00001 -0.00003 -0.00002 0.00001 -0.00004 0.00006 0.00002 0.00001 -0.00006 0.00000 -0.00002 0.00002 0.00004 0.00002 -0.00009 -0.00012 -0.00005 -0.00019 -0.00002 0.00019 0.00003 0.00003 -0.00009 0.00004 0.00003 0.00014 -0.00013 0.00002 -0.00002 -0.00003 -0.00005 0.00003 0.00002 0.00004 -0.00002 -0.00002 0.00004 -0.00001 0.00004 -0.00002 -0.00013 0.00004 0.00000 -0.00008 0.00008 0.00009 0.00001 -0.00003 0.00009 -0.00002 0.00000 -0.00005 -0.00004 0.00002 0.00002 -0.00009 0.00004 -0.00013 0.00007 0.00003 0.00007 0.00009 -0.00007 -0.00002 0.00000 0.00005 -0.00006 -0.00001 0.00002 -0.00001 0.00004 -0.00005 0.00002 0.00004 -0.00004 0.00000 0.00004 0.00002 -0.00006 0.00092 0.00092 0.00092 0.00084 0.00047 0.00035 0.00071 -0.00246 -0.00251 -0.00255 0.00128 0.00112 0.00107 0.00134 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0.00003 -0.00002 -0.00002 -0.00002 0.00000 0.00000 -0.00004 -0.00002 0.00001 0.00003 -0.00002 0.00001 -0.00002 0.00001 0.00006 0.00003 0.00004 0.00001 -0.00003 0.00000 -0.00006 -0.00002 -0.00010 -0.00002 0.00004 -0.00004 -0.00001 -0.00001 0.00004 -0.00005 -0.00002 0.00001 -0.00008 0.00000 0.00002 0.00001 0.00003 0.00000 0.00002 0.00001 0.00003 0.00003 -0.00002 0.00001 0.00003 0.00001 0.00000 -0.00001 0.00003 -0.00006 0.00007 0.00005 0.00001 -0.00007 0.00000 -0.00003 0.00002 0.00006 0.00002 -0.00017 -0.00009 0.00005 -0.00016 0.00001 0.00018 -0.00002 -0.00007 0.00000 0.00001 0.00007 0.00006 -0.00016 0.00002 -0.00002 0.00010 -0.00002 -0.00001 -0.00006 0.00001 -0.00002 -0.00001 0.00006 -0.00001 0.00003 -0.00005 -0.00013 0.00005 -0.00002 -0.00007 0.00006 0.00011 0.00002 -0.00004 0.00004 0.00002 0.00001 -0.00005 -0.00004 -0.00002 0.00005 -0.00005 0.00019 -0.00016 0.00004 -0.00003 0.00001 0.00010 -0.00007 -0.00002 0.00001 0.00005 -0.00006 0.00000 0.00000 0.00001 0.00003 -0.00006 0.00002 0.00005 -0.00003 -0.00002 0.00005 0.00002 -0.00007 0.00129 0.00133 0.00137 0.00085 0.00061 0.00050 0.00074 -0.00335 -0.00348 -0.00351 0.00122 0.00113 0.00107 0.00137 0.00128 0.00122 0.00121 0.00112 0.00106 -0.00007 -0.00004 -0.00002 -0.00004 -0.00001 0.00002 -0.00005 -0.00002 0.00001 0.00076 0.00063 0.00079 0.00085 0.00071 0.00088 0.00088 0.00075 0.00091 0.00160 0.00149 0.00153 0.00166 0.00155 0.00160 0.00163 0.00152 0.00157 -0.00028 -0.00028 -0.00034 -0.00024 -0.00024 -0.00030 -0.00031 -0.00031 -0.00037 -0.00459 -0.00453 -0.00437 -0.00431 -0.00435 -0.00428 0.00009 0.00007 0.00003 0.00001 -0.00002 -0.00007 0.00004 -0.00001 -0.00008 -0.00003 -0.00006 -0.00001 -0.00005 -0.00002 -0.00001 0.00003 0.00014 0.00007 0.00009 0.00002 -0.00007 0.00000 -0.00011 -0.00004 4.07221 2.86465 2.59875 2.62589 2.84816 2.37198 2.94442 2.92630 2.92646 2.10026 2.90242 2.09392 2.09723 2.90048 2.08854 2.09068 2.09190 2.08933 2.08951 2.09120 2.08438 2.08701 2.08480 2.08879 2.84748 2.08674 2.08657 2.67629 2.67702 2.66995 2.07156 2.66928 2.07144 2.66833 2.06630 2.66904 2.06637 2.02199 1.98573 1.96233 1.97905 1.83750 1.93927 1.87038 1.86630 2.05668 1.91006 1.88963 1.89121 1.84579 1.86043 1.85903 1.88763 1.86529 1.97796 1.95071 1.91775 1.94618 1.95013 1.92793 1.88473 1.87081 1.88088 1.93890 1.92638 1.94671 1.88491 1.87169 1.89303 1.93187 1.93353 1.91895 1.90359 1.89117 1.88357 1.87656 2.21778 2.18878 1.87199 1.88311 1.88368 1.96265 1.96592 1.89314 2.10568 2.10484 2.07267 2.11305 2.09115 2.07898 2.11277 2.09132 2.07909 2.07706 2.09892 2.10720 2.07731 2.09923 2.10664 2.08431 2.08534 2.11352 2.71577 -1.43579 0.62814 3.13496 -0.01917 3.13644 0.00712 -3.08224 1.08268 -0.95975 -0.88118 -3.05130 1.21057 1.33707 -0.83305 -2.85437 -2.91179 1.20128 -0.82004 1.22892 -0.88220 -2.97586 -1.01039 -3.12151 1.06802 -3.04347 1.12859 -0.96506 0.95242 3.04275 -1.13474 -3.10049 -1.01016 1.09554 -1.06491 1.02542 3.13112 -1.19553 3.01420 0.83575 0.98394 -1.08952 3.01522 2.97313 0.89967 -1.27878 -1.05905 1.05488 3.13532 0.99784 3.11177 -1.09097 -3.08920 -0.97527 1.10517 -1.61442 1.52656 0.45304 -2.68917 2.59870 -0.54351 3.14158 0.00461 0.00059 -3.13638 -3.14075 -0.00401 0.00024 3.13698 0.00081 3.14005 3.13781 -0.00614 -0.00245 -3.14083 -3.13922 0.00559 3.13213 -0.00309 -0.00709 3.14087 -3.13132 0.00390 0.00705 -3.14092 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000097 0.000012 0.009492 0.002946 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.187992e-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 1 2 2 3 3 4 5 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 12 12 12 13 13 14 14 15 15 16 16 17 17 18 7 11 11 12 11 6 8 9 19 7 20 21 10 22 23 24 25 26 27 28 29 30 31 13 32 33 14 15 16 34 17 35 18 36 18 37 2.155 1.5159 1.3752 1.3896 1.5072 1.2552 1.5581 1.5486 1.5486 1.1114 1.5359 1.1081 1.1098 1.5349 1.1052 1.1063 1.107 1.1056 1.1057 1.1066 1.103 1.1044 1.1032 1.1053 1.5068 1.1043 1.1041 1.4163 1.4166 1.4129 1.0962 1.4126 1.0962 1.412 1.0934 1.4124 1.0935 -DE/DX = 0.0|-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 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 7 11 6 6 6 8 8 9 5 5 5 7 7 20 2 2 2 6 6 10 5 5 5 23 23 24 5 5 5 26 26 27 7 7 7 29 29 30 2 2 3 3 3 3 13 13 32 12 12 14 13 13 16 13 13 17 14 14 18 15 15 18 1 1 16 2 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 11 12 8 9 19 9 19 19 7 20 21 20 21 21 6 10 22 10 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 3 4 4 13 32 33 32 33 33 14 15 15 16 34 34 17 35 35 18 36 36 18 37 37 16 17 17 115.8617 113.7795 112.4302 113.4006 105.2802 111.1019 107.1661 106.9351 117.839 109.438 108.2639 108.3547 105.765 106.5939 106.5155 108.1473 106.8746 113.3291 111.7707 109.8784 111.5095 111.7348 110.4592 107.9876 107.1881 107.7691 111.0982 110.3701 111.5397 108.001 107.2366 108.4562 110.6869 110.7853 109.9453 109.0667 108.355 107.9234 107.5208 127.0703 125.4048 107.2599 107.8834 107.9362 112.4489 112.6407 108.4684 120.6411 120.6026 118.7564 121.068 119.8109 119.1206 121.0532 119.8236 119.1226 119.0046 120.2627 120.7326 119.0179 120.2787 120.7031 119.4195 119.4799 121.0997 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 7 7 12 12 11 11 11 8 8 8 9 9 9 19 19 19 6 6 6 9 9 9 19 19 19 6 6 6 8 8 8 19 19 19 5 5 5 20 20 20 21 21 21 2 2 2 6 6 6 22 22 22 3 3 32 32 33 33 12 12 15 15 12 12 14 14 13 13 34 34 13 13 35 35 14 14 36 36 15 15 37 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 7 7 7 11 11 11 11 12 12 12 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 6 10 22 3 4 2 4 13 32 33 7 20 21 7 20 21 7 20 21 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 2 10 22 2 10 22 2 10 22 29 30 31 29 30 31 29 30 31 14 15 14 15 14 15 16 34 16 34 17 35 17 35 18 36 18 36 18 37 18 37 1 17 1 17 1 16 1 155.5281 -82.3408 35.911 179.5713 -1.1329 179.6761 0.3655 -176.4073 62.2323 -54.7885 -50.5577 -174.8912 69.2994 76.5298 -47.8037 -163.6131 -166.9026 68.7639 -47.0455 70.416 -50.5439 -170.5031 -57.8886 -178.8486 61.1922 -174.3754 64.6646 -55.2945 54.5259 174.3009 -65.0613 -177.6937 -57.9187 62.7191 -61.0652 58.7098 179.3476 -68.5906 172.6154 47.7969 56.2804 -62.5136 172.6679 170.2542 51.4602 -73.3582 -60.663 60.456 179.6596 57.186 178.3051 -62.4913 -176.98 -55.8609 63.3427 -92.2364 87.7247 26.2074 -153.8314 149.1437 -30.8951 179.9939 0.2602 0.0321 -179.7016 -179.9504 -0.226 0.0115 179.7359 0.0513 179.9132 179.7869 -0.3513 -0.1372 -179.9553 -179.8635 0.3184 179.4499 -0.1812 -0.4113 179.9577 -179.4073 0.2235 0.41 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 343.05246999999986 AuxInfo=1/0/N:8,9,10,14,15,16,17,6,12,5,7,13,18,11,1,4,3,2/E:(1,2)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,12.3,13.3,14.3,16.1/rA:37IOOO1CCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s2s6;s5;s5;s7;s2s3s4;s3;s12;s13;s13;s14;s15;s1s16s17;s5;s6;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s12;s12;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.915307 0.000000 6.956878 2.206484 0.000000 9.026245 2.304947 2.304988 0.000000 11.294783 3.005000 5.100117 4.855165 0.000000 10.900752 2.387602 4.543459 4.246480 1.539306 0.000000 10.210498 1.429101 3.465625 2.778508 2.604902 1.533456 0.000000 12.189459 3.650255 5.688707 4.878441 1.528836 2.549770 3.096357 0.000000 10.142157 2.763775 4.427203 4.727718 1.531218 2.510872 3.121948 2.502718 0.000000 10.216993 2.396083 3.760856 3.063951 3.954091 2.554340 1.522660 4.484415 4.523745 0.000000 8.315615 1.363302 1.362420 1.223638 4.266385 3.658251 2.364042 4.637843 3.918989 2.830533 0.000000 6.358740 3.531509 1.431497 2.716273 6.449348 5.887211 4.667423 6.884803 5.764076 4.754193 2.364163 0.000000 4.858237 4.583332 2.387969 4.192317 7.390105 6.874026 5.828464 8.000235 6.510424 5.884551 3.647543 1.500505 0.000000 4.341182 5.279219 3.214992 5.020836 8.111064 7.399862 6.398927 8.865172 7.327155 6.166948 4.449559 2.499411 1.390250 0.000000 4.341668 5.281874 3.216848 5.022664 7.829526 7.564235 6.640578 8.400606 6.738686 6.941013 4.451533 2.500611 1.390427 2.416053 0.000000 3.026284 6.461892 4.437046 6.375362 9.156395 8.509408 7.630440 9.998793 8.255475 7.426813 5.738071 3.781351 2.407984 1.394854 2.789756 0.000000 3.026944 6.464080 4.438433 6.376870 8.907949 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7.918471 6.510687 7.163607 5.056018 6.065924 7.487948 7.701941 6.717581 7.198229 5.432311 5.564822 4.601242 6.256959 0.000000 6.988510 3.903453 2.125025 2.623012 6.226612 6.127209 4.995998 6.087216 5.722056 5.697916 2.641255 1.104147 2.184166 3.420120 2.726023 4.608239 4.114622 4.867964 7.326438 6.478704 7.004067 4.760490 5.093440 6.730749 6.644170 6.208757 6.258631 4.638822 6.159213 5.208041 6.603141 1.791931 0.000000 5.270768 5.336776 3.403045 4.987780 8.266710 7.732763 6.671520 8.733250 7.571000 6.773315 4.497221 2.750958 2.179711 1.096217 3.434155 2.169166 3.922935 3.424844 9.247831 7.562338 8.645041 6.995107 7.975175 9.384453 9.428511 7.510647 8.308962 6.608955 6.663172 6.211131 7.837851 2.497340 3.745249 0.000000 5.271655 5.176463 3.329800 4.827961 6.869765 7.189445 6.485912 6.883241 5.845385 7.467169 4.356949 2.750678 2.180089 3.434135 1.096159 3.923179 2.168874 3.425000 7.849779 7.370485 8.218208 6.406874 6.028688 7.789037 7.121350 6.206731 6.052786 4.793172 7.742508 7.230057 8.429328 3.767205 2.534484 4.344787 0.000000 3.171015 7.323639 5.340691 7.271420 9.952975 9.618753 8.773702 10.521136 8.966785 9.014368 6.637305 4.718009 3.452057 2.179181 3.920470 1.093426 3.451230 2.183447 10.859479 9.316724 10.616175 9.158582 9.810348 11.311584 11.065590 8.767462 9.536958 8.043018 8.784197 8.575171 10.107688 4.797894 5.553852 2.497416 5.016605 0.000000 3.172350 7.206377 5.293506 7.162168 8.822565 9.185282 8.632126 9.039244 7.560907 9.547301 6.542208 4.717736 3.452147 3.920210 2.179119 3.451017 1.093465 2.183461 9.691946 9.159919 10.269510 8.715653 8.300466 10.023038 9.172910 7.675196 7.644653 6.626677 9.629860 9.341046 10.573383 5.567527 4.818990 5.016400 2.497409 4.356538 0.000000 0.6955168 0.0700992 0.0669483 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 211 211 211 211 211 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 10585 NPrTT= 52746 LenC2= 9243 LenP2D= 29183. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 219 RedAO= T EigKep= 9.74D-04 NBF= 219 NBsUse= 219 1.00D-06 EigRej= -1.00D+00 NBFU= 219 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 212 212 212 212 212 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -780.543846426945 -780.577203566062 -0.033357139117 -780.856425729869 -0.279222163807 -780.686480742960 0.169944986909 -780.946297706921 -0.259816963961 -780.967141626020 -0.020843919099 -780.967662049788 -0.000520423768 -780.967731780990 -0.000069731202 -780.967738418333 -0.000006637343 -780.967739074341 -0.000000656008 -780.967739170601 -0.000000096259 -780.967739181393 -0.000000010793 -780.967739182258 -0.000000000865 -780.967739182335 -0.000000000077 -780.967739182376 -0.000000000042 -780.967739182 15 7.703349198096e+02 -4.333358105356e+03 1.523517467566e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=295665120. IVT= 165135 IEndB= 165135 NGot= 402653184 MDV= 112311955 LenX= 112311955 LenY= 112263553 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24090 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -4.00866409e-01 2.91401061e-01 2.52449380e-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 53 8 8 8 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 0.020818088 -0.009494396 0.006885975 0.029068680 -0.019525220 0.002455831 -0.006480167 -0.022301434 0.017244059 -0.006708873 0.033764052 -0.027668884 0.013941474 0.006359316 -0.005994778 -0.002638599 0.000298575 0.002473119 -0.032334960 0.012142477 0.008865776 -0.007073913 -0.001490188 0.000978237 -0.003405513 -0.018534430 -0.003098269 -0.002175510 0.005940468 0.007895042 -0.000180121 -0.020013149 0.012922543 0.022043164 0.013691476 -0.015107869 -0.023213685 0.008891709 -0.006419674 0.003542886 0.003669915 0.006761625 0.003002546 -0.006281824 -0.005088518 0.004989357 0.008180373 0.014071519 0.003892774 -0.012545640 -0.010575126 -0.004965744 0.002313663 -0.001562134 -0.004466059 -0.002975818 0.005226251 0.004455075 -0.000321818 0.005052702 -0.004214578 0.007001572 0.001539103 -0.003252663 0.001979000 -0.007198685 0.004448471 0.003343611 -0.003587300 -0.006818371 0.004954245 -0.000028097 -0.002587291 -0.005004282 -0.003956814 0.005278057 0.001049428 0.002909890 -0.002240846 -0.008358094 -0.002198724 0.003277422 0.004751924 -0.000409385 0.001537545 -0.003812025 0.006246355 0.001371983 0.003579714 -0.005808898 -0.005118406 0.002040124 0.002551987 -0.002522847 0.006056765 0.000339417 -0.002489108 0.001098950 -0.006095793 -0.003016913 0.004461416 0.002598736 -0.003387594 -0.001617180 -0.004623269 0.003970564 0.000481663 0.003757407 0.003653674 -0.003774933 -0.001353358 0.033764052 0.009706061 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -780.990383987513 -780.990474336127 -0.000090348614 -780.990474387376 -0.000000051249 -780.990474590489 -0.000000203113 -780.990474754590 -0.000000164101 -780.990474770415 -0.000000015825 -780.990474771453 -0.000000001039 -780.990474771499 -0.000000000046 -780.990474771516 -0.000000000017 -780.990474772 9 7.691475228197e+02 -4.288483316297e+03 1.501921652520e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=295665120. IVT= 165135 IEndB= 165135 NGot= 402653184 MDV= 112311955 LenX= 112311955 LenY= 112263553 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24090 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.811035 -18.806601 -18.762817 -10.066753 -9.968297 -9.965958 -9.964235 -9.933971 -9.929564 -9.929546 -9.927527 -9.927431 -9.903226 -9.898867 -9.892369 -9.881383 -9.870906 -1.040235 -0.957662 -0.934645 -0.803582 -0.744075 -0.728997 -0.698506 -0.697822 -0.664979 -0.622648 -0.618558 -0.607560 -0.573908 -0.571217 -0.539431 -0.516577 -0.489823 -0.485609 -0.464857 -0.452122 -0.428709 -0.421924 -0.415728 -0.409486 -0.397038 -0.395940 -0.388834 -0.377202 -0.375752 -0.361754 -0.360250 -0.350939 -0.344175 -0.334540 -0.328825 -0.323437 -0.321201 -0.318287 -0.309547 -0.299329 -0.282389 -0.281385 -0.273076 -0.270425 -0.261311 -0.251867 -0.246014 -0.240974 -0.238791 -0.219810 -0.072815 -0.066806 -0.058067 -0.025364 0.026111 0.036702 0.045948 0.048516 0.068476 0.074387 0.086156 0.091655 0.094008 0.101770 0.103919 0.122338 0.127713 0.133630 0.139092 0.141898 0.145389 0.147226 0.149825 0.155850 0.157754 0.160653 0.164394 0.166659 0.175642 0.178983 0.190479 0.197617 0.205002 0.205996 0.212333 0.220163 0.222525 0.229953 0.239375 0.252852 0.257504 0.262085 0.270827 0.275365 0.280346 0.285160 0.292564 0.295388 0.315877 0.316554 0.326363 0.330154 0.333398 0.335642 0.342694 0.347610 0.360105 0.362703 0.365769 0.373625 0.379457 0.388076 0.389927 0.403382 0.404927 0.415637 0.421897 0.432129 0.438311 0.440275 0.451004 0.455807 0.471130 0.477703 0.485410 0.496868 0.505897 0.513032 0.530192 0.536986 0.597494 0.605231 0.615291 0.627872 0.630649 0.636524 0.677400 0.684649 0.708582 0.732101 0.759075 0.772038 0.822584 0.825341 0.833735 0.866630 0.875573 0.887301 0.906688 0.913318 0.916962 0.921915 0.931053 0.952317 0.963788 0.968950 0.995144 1.013296 1.025217 1.044368 1.048467 1.056187 1.064409 1.080850 1.090725 1.111238 1.117612 1.141553 1.153976 1.165420 1.183221 1.196697 1.212134 1.252751 1.278811 1.304088 1.309567 1.335762 1.353665 1.401695 1.458781 1.660191 1.699886 1.769125 12.868508 22.290545 22.356295 22.467657 22.496664 22.545445 22.559458 22.575887 22.629474 22.636837 22.639769 22.657478 22.662199 22.679163 22.760761 41.495531 41.520814 41.541244 29.115768 29.115430 29.117509 15.958332 15.957864 15.957881 15.960020 15.954810 15.954266 15.955876 15.954772 15.955065 15.960398 15.956956 15.955810 15.957214 15.957070 2.432737 2.643693 2.833034 1.489016 1.446009 1.502692 1.441331 1.613273 1.184774 1.298698 1.355923 1.339970 1.688545 1.441670 1.426899 1.607893 1.330001 1.646891 1.229435 1.272865 1.399797 1.344602 2.223160 1.170444 1.181350 1.179685 1.303932 1.357487 1.228599 1.136700 1.250127 1.045773 1.317554 1.102118 1.671146 1.353700 1.315914 1.243022 1.500721 1.692450 1.274350 1.371431 1.462973 0.958079 2.225171 2.132178 1.239027 0.577305 2.388439 0.956135 1.254738 1.567960 1.394262 2.543769 2.056978 0.254375 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1.03612 0.95779 0.79472 0.98466 1.05269 0.43674 0.72398 0.83153 0.01390 0.02855 0.03272 1.13240 0.85926 0.95178 0.90369 1.00163 1.22002 1.19490 0.19375 0.41324 0.38746 1.13245 0.85921 0.95852 0.89069 0.97279 1.22168 1.20833 0.17166 0.42449 0.40398 1.13253 0.85918 0.97403 0.85747 1.27003 1.04566 1.06495 0.43319 0.31804 0.33171 1.17436 0.81419 0.72437 0.56169 0.88492 0.86040 0.85245 0.06672 0.06035 0.01981 1.17430 0.81416 0.72489 0.64239 0.89656 0.86402 0.89951 0.16928 0.06653 0.17283 1.17452 0.81399 0.75023 0.55793 0.65281 0.89869 0.96778 0.02465 0.03645 0.11941 1.17426 0.81434 0.72449 0.69823 0.91301 0.91552 0.87296 0.23509 0.23268 0.14667 1.17426 0.81433 0.72528 0.69374 0.88503 0.89986 0.91724 0.15611 0.19467 0.23198 1.17422 0.81430 0.72513 0.69960 0.92687 0.88562 0.90811 0.22450 0.16277 0.18900 1.17452 0.81426 0.80762 0.14085 0.81745 0.81737 0.81626 0.03266 0.13278 0.11872 1.17440 0.81408 0.74398 0.70876 0.79017 0.92192 0.88210 0.07111 0.17501 0.17171 1.17436 0.81399 0.75581 0.39150 0.87581 0.86945 0.84952 -0.09536 -0.10014 -0.02175 1.17442 0.81403 0.75691 0.54788 0.87895 0.88528 0.83965 0.07745 0.22820 0.16837 1.17442 0.81403 0.75675 0.55001 0.88720 0.86554 0.85123 0.14658 0.10023 0.21983 1.17440 0.81409 0.75754 0.51330 0.89688 0.85745 0.85617 0.07613 0.02564 0.18956 1.17440 0.81409 0.75766 0.51268 0.87450 0.89457 0.84141 -0.02599 0.19280 0.12500 1.17457 0.81402 0.74951 0.66934 0.78656 0.85912 0.86665 0.11796 0.13291 0.16894 0.51732 0.29151 0.51085 0.27197 0.51153 0.29492 0.51469 0.23636 0.51155 0.27114 0.51148 0.27699 0.51094 0.27268 0.51143 0.27827 0.51153 0.28904 0.50993 0.25307 0.50814 0.26665 0.50841 0.24556 0.50786 0.27745 0.51230 0.25292 0.51127 0.25043 0.51423 0.24409 0.51416 0.24373 0.51332 0.23443 0.51329 0.23465 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 I O O O 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 0.106598 -0.258141 -0.243805 -0.286783 -0.019259 -0.424485 0.003522 -0.727240 -0.692491 -0.710123 0.327517 -0.453239 0.486808 -0.371150 -0.365815 -0.161173 -0.161110 -0.339572 0.191173 0.217185 0.193558 0.248950 0.217307 0.211530 0.216382 0.210305 0.199432 0.237006 0.225208 0.246027 0.214691 0.234778 0.238302 0.241677 0.242112 0.252258 0.252062 0.00000 -6.68947223e-01 1.88601965e-01 1.46968117e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7003 0.4794 0.0374 1.7670 -116.3336 -122.3325 -121.7771 4.4235 -3.5003 8.1359 3.8141 -2.1848 -1.6293 4.4235 -3.5003 8.1359 -337.5025 81.6073 -24.7828 -66.9509 38.3004 25.5611 -74.2703 23.9851 -2.0099 4.6116 -12504.8701 -1728.9608 -671.6126 590.6317 165.1783 721.2386 -0.8995 59.6164 -30.5064 -2325.4857 -2235.5533 -397.7535 49.1836 3.4329 246.5153 0 -780.9904748 6.02E-9 2.126E-5 2.8357226,-1.6243419,-1.2113808,3.2887747,-2.6023698,6.0488293 C01 [X(C14H19I1O3)] -0.6689472 0.188602 0.0146968 @ -0.000008013 0.000007773 -0.000003618 -0.000064578 -0.000008433 0.000026715 0.000035071 0.000004174 -0.000090133 -0.000015959 0.000007419 -0.000018757 0.000022849 0.000016147 -0.000020731 0.000013866 -0.000015369 0.000006739 0.000062318 -0.000048170 -0.000019350 0.000004634 -0.000007291 0.000026516 -0.000006437 -0.000003648 -0.000003166 -0.000014377 -0.000003585 0.000025933 0.000046427 0.000030987 0.000034347 -0.000088545 -0.000040716 0.000074925 0.000000742 0.000027255 0.000020527 -0.000006485 -0.000007183 -0.000024142 0.000018193 -0.000019904 0.000004728 -0.000001501 -0.000000850 -0.000005183 -0.000023734 0.000012871 -0.000009049 0.000020619 0.000003812 0.000009861 -0.000003459 -0.000009298 0.000007384 0.000003015 -0.000000305 0.000000993 -0.000005762 0.000000086 -0.000004414 -0.000013350 0.000005641 -0.000003926 0.000005832 0.000004030 -0.000001178 -0.000007365 0.000000595 -0.000003245 -0.000005530 -0.000002239 -0.000009184 0.000001297 0.000007116 0.000003002 -0.000003443 -0.000003239 -0.000003016 0.000007077 0.000003999 0.000000634 -0.000001592 -0.000001857 0.000002654 0.000011437 0.000005559 -0.000005621 -0.000000138 0.000004123 -0.000007169 0.000001529 0.000013311 -0.000002113 0.000008441 0.000006247 -0.000010191 0.000003340 0.000004550 0.000007148 -0.000000866 -0.000000222 -0.000003895 0.000002050 0.000006122 0.000001479 0.000002398 0.000000491 -0.000005508 343.05246999999986 AuxInfo=1/0/N:8,9,10,14,15,16,17,6,12,5,7,13,18,11,1,4,3,2/E:(1,2)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,12.3,13.3,14.3,16.1/rA:37IOOO1CCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s2s6;s5;s5;s7;s2s3s4;s3;s12;s13;s13;s14;s15;s1s16s17;s5;s6;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s12;s12;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000043199 EM64L-G09RevD.01 12-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C14H19IO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 343.05246999999986 0 1 AuxInfo=1/0/N:8,9,10,14,15,16,17,6,12,5,7,13,18,11,1,4,3,2/E:(1,2)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,12.3,13.3,14.3,16.1/rA:37IOOO1CCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s2s6;s5;s5;s7;s2s3s4;s3;s12;s13;s13;s14;s15;s1s16s17;s5;s6;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s12;s12;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3443.inp" -scrdir="/scratch/" chk=000043199-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 000043199 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 37 127 16 16 16 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 1 126.9004000 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 5 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000294 0.000064 0.083521 0.028426 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.838975e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1236.4236552651 219 503 219 67 67 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 37 37 37 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 0 343.05246999999986 AuxInfo=1/0/N:8,9,10,14,15,16,17,6,12,5,7,13,18,11,1,4,3,2/E:(1,2)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,12.3,13.3,14.3,16.1/rA:37IOOO1CCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s2s6;s5;s5;s7;s2s3s4;s3;s12;s13;s13;s14;s15;s1s16s17;s5;s6;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s12;s12;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.076637 0.000000 7.088941 2.229938 0.000000 9.178594 2.355345 2.351061 0.000000 11.100588 3.131920 4.970776 4.773141 0.000000 11.183759 2.445584 4.631820 4.234382 1.558098 0.000000 10.588136 1.515916 3.641097 2.816581 2.649888 1.535937 0.000000 11.591154 3.735896 5.333330 4.627471 1.548562 2.582046 3.104616 0.000000 9.823567 3.101704 4.401573 4.905975 1.548628 2.596638 3.364488 2.554033 0.000000 11.192336 2.470461 4.303415 3.302653 3.997598 2.565554 1.534864 4.494726 4.767093 0.000000 8.471625 1.375178 1.389582 1.255203 4.196146 3.678524 2.451075 4.411972 4.058320 3.147279 0.000000 6.490225 3.612996 1.507188 2.747697 6.282378 6.006500 4.875291 6.404275 5.710482 5.414722 2.427244 0.000000 4.983411 4.649272 2.426891 4.223932 7.166785 7.013611 6.061378 7.425883 6.316122 6.637593 3.696367 1.506821 0.000000 4.432481 5.411111 3.294440 5.128617 8.128928 7.799640 6.835811 8.550042 7.277714 7.171856 4.563485 2.539998 1.416263 0.000000 4.433143 5.322792 3.251992 5.041979 7.362860 7.502113 6.734633 7.542542 6.322314 7.548290 4.486321 2.539787 1.416584 2.437801 0.000000 3.102760 6.595563 4.520710 6.492012 9.136305 8.907165 8.067595 9.623404 8.126472 8.451025 5.857043 3.843262 2.463162 1.412851 2.827047 0.000000 3.103920 6.521949 4.488985 6.422763 8.454919 8.644718 7.980608 8.731600 7.274506 8.774912 5.796021 3.842787 2.463005 2.826747 1.412556 2.459437 0.000000 2.154979 7.067850 4.994612 7.030185 9.271298 9.277587 8.564892 9.691704 8.113707 9.164765 6.365223 4.335293 2.828472 2.434062 2.434253 1.412034 1.412360 0.000000 11.928224 4.126413 6.012676 5.852122 1.111403 2.139070 3.525125 2.156197 2.153177 4.684762 5.268993 7.359057 8.188808 9.111983 8.343380 10.068306 9.371238 10.175507 0.000000 10.914933 2.623780 4.713921 4.762614 2.191923 1.108052 2.158409 3.529735 2.752822 2.817385 3.988304 6.180848 7.031141 7.662269 7.556378 8.685578 8.590646 9.099202 2.521301 0.000000 12.270431 3.385026 5.602522 4.877151 2.177876 1.109797 2.125322 2.885646 3.515656 2.689002 4.526050 6.923679 8.013173 8.781390 8.548110 9.928617 9.720304 10.345431 2.356902 1.778147 0.000000 10.887885 2.119458 3.867344 2.467086 2.863421 2.199939 1.105192 2.719545 3.692029 2.175049 2.542987 4.877143 6.185100 7.105404 6.786832 8.382220 8.110918 8.813654 3.797203 3.092987 2.572339 0.000000 10.910985 3.303738 4.591885 3.750089 2.208699 2.938676 2.909219 1.106337 2.806198 4.342446 3.665589 5.509245 6.588771 7.771892 6.716069 8.882743 7.966233 8.954855 3.093716 3.896262 3.422899 2.287866 0.000000 12.545990 4.264173 6.023039 4.947787 2.212019 2.786952 3.267722 1.106977 3.527868 4.412885 4.930226 7.061806 8.203230 9.295792 8.428247 10.440504 9.668437 10.595448 2.545309 3.832034 2.661244 2.756437 1.790467 0.000000 11.859079 4.646772 6.036726 5.502148 2.194847 3.533931 4.176295 1.105621 2.816199 5.590945 5.263297 7.042609 7.949306 9.137855 7.878647 10.125566 8.994300 10.048369 2.463625 4.364618 3.820400 3.790463 1.780255 1.787405 0.000000 9.654503 3.328136 4.607382 5.439509 2.203088 2.824599 3.719121 3.521438 1.105705 4.916827 4.431852 6.009475 6.466281 7.255937 6.527555 8.013998 7.354046 8.048540 2.507578 2.525494 3.747443 4.311140 3.836760 4.385356 3.819273 0.000000 10.066339 4.121903 5.178922 5.709082 2.194502 3.548101 4.364931 2.788933 1.106601 5.810788 4.932419 6.364263 6.861083 7.899312 6.649428 8.650273 7.514591 8.466007 2.481422 3.762417 4.335469 4.533388 3.122118 3.817888 2.596816 1.789805 0.000000 8.948869 2.490169 3.400927 4.076751 2.206624 2.911608 3.148722 2.843728 1.103018 4.577400 3.186150 4.644596 5.254981 6.277438 5.271321 7.163182 6.291135 7.156987 3.090445 3.133092 3.947490 3.389056 2.648042 3.854435 3.221403 1.778207 1.792778 0.000000 11.028234 2.725894 4.485260 4.014025 4.320005 2.809742 2.184745 5.128749 4.918925 1.104393 3.582779 5.696371 6.753337 7.116123 7.704548 8.314363 8.826936 9.087362 4.892268 2.610751 3.000894 3.096135 5.082143 5.144425 6.185118 4.817397 6.008877 4.800272 0.000000 10.910602 2.725158 4.051991 2.775665 4.823348 3.519266 2.185100 5.130219 5.462035 1.103212 2.901597 4.918726 6.219741 6.698908 7.249661 8.038594 8.506481 8.840562 5.621826 3.807898 3.716743 2.498145 4.761336 5.065858 6.222769 5.674593 6.492103 5.075602 1.797991 0.000000 12.287890 3.439751 5.346810 4.080529 4.263812 2.840118 2.176013 4.617337 5.312445 1.105335 4.114960 6.413423 7.687508 8.251883 8.572573 9.544864 9.825250 10.251418 4.781415 3.227616 2.507136 2.534648 4.615829 4.271683 5.707489 5.515447 6.293190 5.280495 1.791723 1.785884 0.000000 6.985674 3.939258 2.124422 2.728864 6.841326 6.342077 5.050281 6.959319 6.449967 5.285886 2.695902 1.104260 2.181896 2.705360 3.432567 4.100046 4.616442 4.865277 7.918471 6.510686 7.163607 5.056018 6.065924 7.487948 7.701941 6.717580 7.198229 5.432310 5.564821 4.601242 6.256959 0.000000 6.988510 3.903453 2.125025 2.623011 6.226612 6.127209 4.995997 6.087216 5.722056 5.697916 2.641255 1.104146 2.184166 3.420121 2.726023 4.608239 4.114622 4.867964 7.326438 6.478704 7.004066 4.760491 5.093440 6.730748 6.644170 6.208757 6.258631 4.638822 6.159213 5.208041 6.603140 1.791931 0.000000 5.270767 5.336776 3.403045 4.987780 8.266710 7.732763 6.671520 8.733250 7.571000 6.773315 4.497221 2.750958 2.179710 1.096216 3.434154 2.169165 3.922935 3.424844 9.247832 7.562339 8.645041 6.995108 7.975175 9.384453 9.428511 7.510647 8.308962 6.608955 6.663173 6.211132 7.837851 2.497340 3.745249 0.000000 5.271655 5.176463 3.329800 4.827961 6.869766 7.189446 6.485912 6.883241 5.845385 7.467170 4.356949 2.750678 2.180089 3.434136 1.096159 3.923179 2.168874 3.424999 7.849780 7.370485 8.218208 6.406875 6.028688 7.789038 7.121351 6.206731 6.052787 4.793172 7.742509 7.230057 8.429328 3.767205 2.534484 4.344787 0.000000 3.171016 7.323638 5.340690 7.271420 9.952975 9.618753 8.773702 10.521137 8.966785 9.014368 6.637305 4.718009 3.452057 2.179180 3.920470 1.093426 3.451231 2.183448 10.859479 9.316725 10.616175 9.158582 9.810347 11.311585 11.065590 8.767462 9.536959 8.043018 8.784198 8.575171 10.107687 4.797894 5.553852 2.497415 5.016605 0.000000 3.172350 7.206378 5.293506 7.162168 8.822565 9.185283 8.632126 9.039244 7.560907 9.547302 6.542209 4.717736 3.452148 3.920210 2.179119 3.451017 1.093465 2.183461 9.691946 9.159920 10.269510 8.715653 8.300466 10.023038 9.172911 7.675195 7.644654 6.626678 9.629861 9.341046 10.573383 5.567527 4.818990 5.016400 2.497408 4.356539 0.000000 C14H19IO3 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 0 343.05246999999986 AuxInfo=1/0/N:8,9,10,14,15,16,17,6,12,5,7,13,18,11,1,4,3,2/E:(1,2)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,12.3,13.3,14.3,16.1/rA:37IOOO1CCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s2s6;s5;s5;s7;s2s3s4;s3;s12;s13;s13;s14;s15;s1s16s17;s5;s6;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s12;s12;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6955169 0.0700992 0.0669483 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= 10585 NPrTT= 52746 LenC2= 9243 LenP2D= 29183. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 219 RedAO= T EigKep= 9.74D-04 NBF= 219 NBsUse= 219 1.00D-06 EigRej= -1.00D+00 NBFU= 219 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 212 212 212 212 212 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -780.592224421870 -780.586307249027 0.005917172844 -780.848953516287 -0.262646267260 -780.678773311949 0.170180204338 -780.952013367876 -0.273240055927 -780.989813614890 -0.037800247015 -780.990137242195 -0.000323627304 -780.990301568510 -0.000164326316 -780.990326652910 -0.000025084400 -780.990327619510 -0.000000966600 -780.990327837499 -0.000000217990 -780.990327865403 -0.000000027904 -780.990327867219 -0.000000001816 -780.990327867636 -0.000000000417 -780.990327867675 -0.000000000039 -780.990327867683 -0.000000000008 -780.990327868 16 7.691482570960e+02 -4.288484510622e+03 1.501922270393e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=295665484. IVT= 165499 IEndB= 165499 NGot= 402653184 MDV= 112311591 LenX= 112311591 LenY= 112263189 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24090 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 402652591 using IRadAn= 2. Defaulting to unpruned grid for atomic number 53. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=295511103. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24090 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.02D-14 1.00D-09 XBig12= 3.76D+02 1.12D+01. AX will form 114 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.02D-14 1.00D-09 XBig12= 6.60D+01 2.53D+00. 111 vectors produced by pass 2 Test12= 1.02D-14 1.00D-09 XBig12= 3.26D-01 1.24D-01. 111 vectors produced by pass 3 Test12= 1.02D-14 1.00D-09 XBig12= 1.53D-04 2.40D-03. 64 vectors produced by pass 4 Test12= 1.02D-14 1.00D-09 XBig12= 2.06D-08 3.67D-05. 7 vectors produced by pass 5 Test12= 1.02D-14 1.00D-09 XBig12= 1.95D-12 1.71D-07. 1 vectors produced by pass 6 Test12= 1.02D-14 1.00D-09 XBig12= 4.28D-16 1.72D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 519 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 188.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 274.419 26.086 155.336 -15.639 12.353 134.273 405.773 56.974 268.087 -44.811 22.328 243.868 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2397.800S 2017-05-12T02:35:01.000+02:00 -18.81101 -18.80660 -18.76280 -10.06673 -9.96829 -9.96595 -9.96423 -9.93396 -9.92955 -9.92954 -9.92751 -9.92742 -9.90322 -9.89886 -9.89237 -9.88137 -9.87090 -1.04023 -0.95766 -0.93464 -0.80356 -0.74407 -0.72899 -0.69850 -0.69782 -0.66497 -0.62265 -0.61856 -0.60755 -0.57391 -0.57121 -0.53942 -0.51657 -0.48982 -0.48560 -0.46483 -0.45212 -0.42870 -0.42192 -0.41572 -0.40948 -0.39704 -0.39594 -0.38883 -0.37720 -0.37575 -0.36175 -0.36025 -0.35094 -0.34417 -0.33454 -0.32882 -0.32343 -0.32120 -0.31828 -0.30954 -0.29933 -0.28239 -0.28139 -0.27308 -0.27042 -0.26130 -0.25187 -0.24601 -0.24096 -0.23878 -0.21980 -0.07280 -0.06680 -0.05807 -0.02535 0.02613 0.03670 0.04596 0.04854 0.06849 0.07440 0.08617 0.09167 0.09403 0.10178 0.10392 0.12233 0.12772 0.13364 0.13910 0.14190 0.14539 0.14723 0.14983 0.15586 0.15776 0.16065 0.16440 0.16666 0.17565 0.17900 0.19049 0.19763 0.20500 0.20600 0.21234 0.22017 0.22252 0.22997 0.23937 0.25287 0.25751 0.26209 0.27086 0.27538 0.28036 0.28520 0.29256 0.29543 0.31589 0.31655 0.32638 0.33017 0.33341 0.33567 0.34270 0.34762 0.36013 0.36277 0.36580 0.37365 0.37948 0.38806 0.38996 0.40341 0.40499 0.41563 0.42196 0.43216 0.43833 0.44030 0.45103 0.45583 0.47114 0.47772 0.48544 0.49689 0.50593 0.51305 0.53020 0.53702 0.59753 0.60524 0.61529 0.62791 0.63063 0.63654 0.67737 0.68465 0.70858 0.73213 0.75901 0.77207 0.82258 0.82537 0.83376 0.86665 0.87557 0.88731 0.90669 0.91333 0.91697 0.92192 0.93106 0.95232 0.96380 0.96896 0.99514 1.01333 1.02522 1.04434 1.04847 1.05620 1.06444 1.08086 1.09072 1.11125 1.11762 1.14156 1.15398 1.16542 1.18324 1.19671 1.21214 1.25276 1.27881 1.30409 1.30961 1.33575 1.35368 1.40169 1.45879 1.66021 1.69993 1.76914 12.86850 22.29056 22.35632 22.46766 22.49667 22.54546 22.55947 22.57590 22.62948 22.63685 22.63978 22.65748 22.66221 22.67916 22.76077 41.49555 41.52083 41.54125 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 I O O O 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 0.106590 -0.258198 -0.243869 -0.286883 -0.019131 -0.424448 0.003408 -0.727169 -0.692327 -0.710076 0.327819 -0.453314 0.486897 -0.371090 -0.365867 -0.161188 -0.161132 -0.339581 0.191138 0.217149 0.193539 0.248973 0.217299 0.211489 0.216337 0.210250 0.199401 0.236918 0.225209 0.246028 0.214688 0.234740 0.238300 0.241662 0.242139 0.252256 0.252042 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 I O O O C C C C C C C C C C C C C C 0.106590 -0.258198 -0.243869 -0.286883 0.172007 -0.013760 0.252381 -0.082043 -0.045758 -0.024150 0.327819 0.019726 0.486897 -0.129428 -0.123728 0.091068 0.090910 -0.339581 0.00000 -6.90844851e-01 -7.69262502e-02 -1.38461366e-02 2.74419066e+02 2.60863457e+01 1.55335940e+02 -1.56390374e+01 1.23531624e+01 1.34273085e+02 -10.7840 -6.9547 -4.5235 -0.0008 -0.0007 -0.0006 1.0878 6.8227 12.5864 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -10.2282 5.9682 11.3082 24.8463 40.4638 59.4155 89.6184 112.8942 131.1857 134.2359 177.0469 188.1878 203.6220 214.9323 216.8280 239.7434 259.8045 275.4926 321.7376 340.6551 346.0075 369.5822 378.9262 402.7712 420.0390 466.9881 530.2063 563.0898 591.4111 624.8343 675.9716 695.8429 719.2480 756.5634 780.6471 814.2911 827.4825 835.3481 868.1036 889.3612 895.7037 915.7343 953.6609 955.9906 959.4120 967.4817 971.2220 992.4565 999.4671 1014.3178 1049.7385 1054.3904 1115.1457 1119.4389 1124.9569 1157.3894 1179.4057 1192.3415 1195.7487 1198.4690 1228.8175 1250.8766 1288.8135 1298.0562 1319.7079 1333.2849 1338.0331 1360.7924 1372.2198 1372.5634 1379.4104 1386.2726 1388.4250 1397.7938 1440.3121 1463.5084 1465.0104 1470.6225 1471.9212 1473.4318 1478.8138 1483.7803 1489.2076 1579.2614 1600.3151 1608.7756 2953.3225 2967.3731 2975.2476 2981.2147 2990.2185 3016.7894 3024.6583 3042.7103 3060.4398 3065.0486 3069.2873 3081.4619 3088.0911 3094.1577 3099.8418 3134.6557 3136.7959 3169.1898 3172.6658 3.8820 3.4697 3.4170 5.8911 4.7029 7.1925 5.4767 2.9187 6.7072 3.8452 3.7889 3.3784 4.4556 1.1373 1.2794 1.0468 3.7742 5.4736 4.6546 2.4162 2.0927 2.3382 3.0099 2.8266 3.4107 3.0685 3.2541 2.8250 5.2148 6.8659 6.3371 11.9444 4.0345 3.3883 3.2166 2.0542 3.8463 1.2474 1.7138 3.4743 1.9520 1.2095 1.5813 1.4032 1.4257 2.2525 1.3856 5.1828 3.8349 1.9901 1.6288 2.4955 1.3630 2.0186 2.1189 2.7921 2.6190 1.1561 1.0919 1.9588 2.3863 1.2425 1.3697 1.2641 1.4851 1.3346 1.3599 1.4794 1.7706 4.2237 1.2144 1.2221 2.5965 1.2240 1.0865 1.0469 1.0535 1.0568 1.1700 2.1955 1.0473 1.0485 1.0547 7.2223 6.2029 10.4939 1.0786 1.0363 1.0545 1.0466 1.0365 1.0578 1.0941 1.0917 1.0998 1.0993 1.0988 1.1081 1.0984 1.0984 1.1010 1.0900 1.0900 1.0952 1.0964 0.0002 0.0001 0.0003 0.0021 0.0045 0.0150 0.0259 0.0219 0.0680 0.0408 0.0700 0.0705 0.1088 0.0310 0.0354 0.0354 0.1501 0.2448 0.2839 0.1652 0.1476 0.1882 0.2546 0.2702 0.3545 0.3943 0.5390 0.5277 1.0746 1.5794 1.7061 3.4075 1.2297 1.1427 1.1549 0.8025 1.5517 0.5128 0.7609 1.6191 0.9227 0.5976 0.8474 0.7556 0.7732 1.2422 0.7701 3.0077 2.2571 1.2064 1.0575 1.6346 0.9986 1.4904 1.5799 2.2037 2.1464 0.9683 0.9199 1.6576 2.1230 1.1455 1.3404 1.2549 1.5239 1.3978 1.4344 1.6140 1.9644 4.6883 1.3614 1.3837 2.9491 1.4090 1.3279 1.3212 1.3322 1.3466 1.4935 2.8083 1.3494 1.3601 1.3782 10.6129 9.3596 16.0021 5.5427 5.3764 5.4997 5.4806 5.4605 5.6721 5.8971 5.9550 6.0690 6.0847 6.0986 6.1994 6.1717 6.1956 6.2333 6.3105 6.3188 6.4812 6.5025 0.0070 0.0261 0.0353 0.0712 0.3960 1.4307 2.0105 1.2159 0.4859 0.5173 0.3739 0.9059 3.9141 0.7498 0.5701 0.0499 2.5680 14.0725 9.0718 0.1713 1.2835 3.3132 5.8435 0.0576 10.0271 4.8368 24.1151 4.8006 2.2513 0.2266 2.4919 17.5626 0.5439 20.8559 25.1443 49.3703 200.3270 0.0386 2.6868 0.7688 30.5961 5.5580 1.4647 0.3823 0.1345 50.6171 0.0281 119.5383 33.1330 4.5298 21.4655 26.7965 5.8831 275.1212 1.1248 390.6723 546.2348 37.0062 4.4718 54.9213 0.6007 10.4055 5.0045 0.1557 10.6159 2.8532 14.7607 15.4031 8.1525 0.6045 20.6819 18.3065 11.2050 16.3357 4.6767 2.1938 7.4134 7.0650 18.0100 40.5686 14.3000 24.2968 10.8358 0.1387 36.3766 257.3290 20.4560 34.1505 51.8951 21.4023 26.1047 20.4065 5.0857 22.7177 48.4973 14.9914 72.4393 11.7905 36.8769 44.6528 23.1136 6.9137 9.0101 10.6884 0.1346 53 8 8 8 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 -0.03 0.04 0.02 -0.02 -0.04 0.00 -0.01 -0.08 -0.05 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