Gaussian 09 GINC-KIMIK2066 CBGUSER 000138524 EM64L-G09RevD.01 12-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 234.2095999999999 0 1 AuxInfo=1/0/N:17,15,16,13,14,8,9,10,11,7,5,6,12,4,2,3,1/E:(2,3)(4,5)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,13.3,15.1,16.1/rA:34SO1O1NCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s4;s5s6;s5;s6s8;s5;s4s10;s1;s12;s12;s13;s14;s15s16;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11558.inp" -scrdir="/scratch/" chk=000138524.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 000138524 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 32 16 16 14 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 31.9720718 15.9949146 15.9949146 14.0030740 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 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 1 4 4 5 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 2 3 4 12 6 11 7 8 10 18 7 9 19 20 21 9 22 23 24 25 11 26 27 28 29 13 14 15 30 16 31 17 32 17 33 34 1.4481 1.4475 1.7126 1.7892 1.5036 1.4966 1.5268 1.5357 1.5372 1.0943 1.5235 1.5326 1.0931 1.095 1.0966 1.5379 1.095 1.0966 1.0963 1.0853 1.5308 1.0978 1.0963 1.0941 1.0953 1.3737 1.3739 1.3948 1.0848 1.3949 1.0848 1.3949 1.0862 1.3948 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 2 2 2 3 3 4 1 1 6 7 7 7 8 8 10 4 4 4 7 7 9 5 5 5 6 6 20 5 5 5 9 9 22 6 6 6 8 8 24 5 5 5 11 11 26 4 4 4 10 10 28 1 1 13 12 12 15 12 12 16 13 13 17 14 14 17 15 15 16 1 1 1 1 1 1 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 3 4 12 4 12 12 6 11 11 8 10 18 10 18 18 7 9 19 9 19 19 6 20 21 20 21 21 9 22 23 22 23 23 8 24 25 24 25 25 11 26 27 26 27 27 10 28 29 28 29 29 13 14 14 15 30 30 16 31 31 17 32 32 17 33 33 16 34 34 122.0039 108.5186 104.8167 109.1294 103.9463 107.4537 116.0464 115.4102 114.5148 102.428 108.2321 112.1422 111.8527 111.8614 110.0828 108.0255 111.558 110.7525 103.2884 110.3967 112.4929 100.2911 112.9582 110.7748 113.1707 110.9553 108.549 105.3045 112.6177 110.0324 112.2282 109.2457 107.395 105.0486 110.1543 115.591 109.1578 109.1421 107.6149 112.9044 108.6809 110.196 108.9764 109.2952 106.5816 111.3592 110.1949 109.5281 108.9579 108.899 107.822 118.4414 118.4387 123.12 118.4389 122.7233 118.8352 118.4364 122.6755 118.8876 120.009 120.0107 119.9801 120.0037 120.0033 119.9929 119.992 120.0046 120.0034 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 2 2 3 3 12 12 2 2 3 3 4 4 1 1 1 11 11 11 1 1 1 6 6 6 8 8 8 10 10 10 18 18 18 7 7 7 10 10 10 18 18 18 7 7 7 8 8 8 18 18 18 4 4 4 9 9 9 19 19 19 4 4 4 7 7 7 19 19 19 5 5 5 22 22 22 23 23 23 5 5 5 26 26 26 27 27 27 1 1 14 14 1 1 13 13 12 12 30 30 12 12 31 31 13 13 32 32 14 14 33 33 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 4 4 4 4 4 4 12 12 12 12 12 12 6 6 6 6 6 6 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 6 11 6 11 6 11 13 14 13 14 13 14 7 9 19 7 9 19 10 28 29 10 28 29 6 20 21 6 20 21 6 20 21 9 22 23 9 22 23 9 22 23 11 26 27 11 26 27 11 26 27 5 20 21 5 20 21 5 20 21 8 24 25 8 24 25 8 24 25 6 24 25 6 24 25 6 24 25 4 28 29 4 28 29 4 28 29 15 30 15 30 16 31 16 31 17 32 17 32 17 33 17 33 16 34 16 34 15 34 15 34 -34.8013 -172.8291 -169.8547 52.1174 78.0303 -59.9976 -154.6906 25.2997 -25.6001 154.3901 89.9964 -90.0133 160.6246 -86.5165 39.6111 -60.975 51.8838 178.0115 -178.7 60.2672 -58.188 42.6288 -78.4041 163.1408 46.5411 167.2863 -70.6941 -71.7462 48.9991 171.0186 166.6292 -72.6256 49.394 -29.9139 -152.5222 87.7008 85.7797 -36.8286 -156.6057 -150.197 87.1947 -32.5824 58.6281 -62.4026 -178.849 -53.4726 -174.5033 69.0503 -178.4872 60.4821 -55.9642 72.5397 -48.053 -170.3592 -45.7477 -166.3404 71.3535 -166.2257 73.1816 -49.1245 -88.4928 154.0771 31.8555 27.3038 -90.1263 147.6521 146.3416 28.9114 -93.3102 1.6903 119.7965 -122.8359 124.5486 -117.3451 0.0224 -116.455 1.6512 119.0188 -41.1527 80.6011 -162.034 79.71 -158.5363 -41.1713 -164.1778 -42.4241 74.9409 179.9824 -0.6151 -0.0074 179.3952 -179.9768 0.2918 0.013 -179.7184 -0.0061 179.845 -179.4323 0.4187 -0.0051 -179.9035 179.7367 -0.1617 0.0135 179.9351 -179.8376 0.084 -0.0079 -179.9295 179.8906 -0.031 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 204 204 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 34 34 34 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= 9870 NPrTT= 49235 LenC2= 9234 LenP2D= 30365. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 8.90D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00201 0.00414 0.00512 0.00625 0.00749 0.01420 0.01618 0.01721 0.02157 0.02157 0.02159 0.02165 0.02205 0.02214 0.02309 0.02320 0.02409 0.02819 0.03246 0.03718 0.04337 0.04497 0.04586 0.04874 0.05088 0.05142 0.05178 0.05623 0.05965 0.06480 0.06600 0.06793 0.07165 0.07285 0.07547 0.07687 0.08142 0.08498 0.08603 0.08934 0.09423 0.09814 0.10358 0.10768 0.11497 0.14178 0.15071 0.15638 0.15966 0.15980 0.15998 0.16001 0.16026 0.17205 0.18899 0.19733 0.20318 0.22003 0.22012 0.23641 0.24968 0.25592 0.26112 0.26362 0.26927 0.27296 0.27653 0.29044 0.30080 0.31059 0.33128 0.33958 0.34071 0.34088 0.34096 0.34188 0.34230 0.34247 0.34291 0.34334 0.34510 0.34711 0.35262 0.35271 0.35306 0.35423 0.35432 0.35646 0.42423 0.42650 0.43591 0.46485 0.47259 0.49925 0.52352 0.96641 RFO step: Lambda=-2.67626528D-08. 1 2 0.00124735 0.00000060 0.00000033 0.00000001 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 3.07813 3.07345 3.55379 3.60767 2.82701 2.80727 2.93337 2.95251 2.93513 2.08766 2.93556 2.95714 2.08266 2.08272 2.09172 2.96720 2.08967 2.08849 2.08838 2.08767 2.93615 2.08957 2.09227 2.10555 2.08477 2.65467 2.65467 2.67384 2.06920 2.67270 2.06934 2.67443 2.06943 2.67549 2.06939 2.07008 2.15283 1.83481 1.85991 1.82433 1.84723 1.94329 2.00011 1.96273 2.00693 1.78330 1.89019 1.96849 1.95341 1.95291 1.91235 1.82339 1.99798 1.87596 1.78693 1.98445 1.98991 1.75096 1.98762 1.94409 1.95643 1.91549 1.90498 1.83429 1.94944 1.91974 1.95910 1.93201 1.87018 1.83421 1.90460 1.95360 1.94077 1.96459 1.86667 1.94700 1.90833 1.93406 1.90425 1.88564 1.88318 1.88255 1.96070 1.89123 1.90615 1.93035 1.89315 2.05849 2.06243 2.16173 2.05335 2.09961 2.12961 2.05349 2.10001 2.12920 2.09668 2.08881 2.09763 2.09681 2.08875 2.09757 2.10412 2.08953 2.08944 -0.66141 -2.99638 -2.95076 0.99745 1.34581 -0.98916 -2.72381 0.38399 -0.40452 2.70329 1.56774 -1.60764 2.76167 -1.58155 0.64807 -1.20724 0.73273 2.96234 -3.01315 1.16839 -0.92284 0.93837 -1.16328 3.02867 0.83282 2.92582 -1.19381 -1.23139 0.86160 3.02516 2.93229 -1.25790 0.90566 -0.52532 -2.65398 1.55489 1.49339 -0.63527 -2.70959 -2.63561 1.51892 -0.55540 1.04554 -1.06232 -3.13589 -0.90702 -3.01487 1.19474 -3.08390 1.09143 -0.98214 1.26709 -0.84832 -2.96815 -0.82126 -2.93666 1.22669 -2.97610 1.19168 -0.92816 -1.46676 2.73365 0.67092 0.49500 -1.58778 2.63268 2.64618 0.56340 -1.49933 0.01848 2.07695 -2.11208 2.14085 -2.08388 0.01029 -2.05350 0.00496 2.09913 -0.82520 1.31037 -2.89060 1.28503 -2.86258 -0.78036 -2.95512 -0.81955 1.26267 3.12646 0.02192 0.02074 -3.08381 -3.12327 -0.01448 -0.01762 3.09117 -0.00768 -3.13696 3.09618 -0.03310 0.00145 3.13190 -3.10675 0.02369 -0.00739 -3.13425 3.12183 -0.00503 0.01060 3.13746 -3.11979 0.00708 0.00002 -0.00002 -0.00004 -0.00004 0.00002 0.00002 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 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00003 0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00003 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 0.00000 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 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00003 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 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0.00001 0.00001 -0.00003 0.00002 -0.00003 0.00001 0.00002 0.00120 0.00141 0.00126 0.00147 0.00129 0.00150 0.00053 0.00039 0.00041 0.00027 0.00043 0.00030 0.00018 0.00026 0.00009 0.00001 0.00010 -0.00008 -0.00015 -0.00027 -0.00016 -0.00002 -0.00013 -0.00003 -0.00006 -0.00003 -0.00011 -0.00007 -0.00004 -0.00012 -0.00002 0.00001 -0.00007 -0.00008 -0.00002 -0.00006 -0.00013 -0.00008 -0.00011 -0.00007 -0.00002 -0.00006 0.00004 -0.00006 -0.00001 0.00004 -0.00006 0.00000 -0.00003 -0.00013 -0.00007 0.00011 0.00014 0.00015 0.00015 0.00018 0.00019 0.00003 0.00006 0.00007 -0.00021 -0.00023 -0.00023 -0.00019 -0.00021 -0.00021 0.00003 0.00001 0.00001 0.00018 0.00021 0.00021 0.00012 0.00015 0.00015 0.00011 0.00014 0.00014 -0.00007 -0.00008 0.00003 0.00000 -0.00001 0.00010 -0.00005 -0.00005 0.00005 -0.00019 -0.00022 -0.00005 -0.00008 0.00017 0.00016 0.00003 0.00002 0.00001 -0.00001 0.00004 0.00003 0.00002 0.00001 0.00003 0.00003 0.00004 0.00002 0.00006 0.00004 -0.00005 -0.00003 -0.00005 -0.00003 3.07821 3.07344 3.55345 3.60747 2.82715 2.80741 2.93339 2.95251 2.93512 2.08766 2.93550 2.95707 2.08265 2.08273 2.09173 2.96721 2.08968 2.08849 2.08838 2.08771 2.93607 2.08958 2.09228 2.10554 2.08479 2.65473 2.65472 2.67381 2.06921 2.67268 2.06936 2.67444 2.06943 2.67549 2.06939 2.07008 2.15278 1.83481 1.85991 1.82432 1.84713 1.94347 2.00014 1.96270 2.00680 1.78332 1.89013 1.96846 1.95343 1.95295 1.91236 1.82338 1.99791 1.87584 1.78703 1.98458 1.98989 1.75097 1.98758 1.94411 1.95647 1.91553 1.90492 1.83427 1.94940 1.91981 1.95908 1.93200 1.87019 1.83422 1.90463 1.95357 1.94077 1.96459 1.86667 1.94702 1.90835 1.93406 1.90432 1.88560 1.88313 1.88260 1.96062 1.89111 1.90626 1.93038 1.89317 2.05851 2.06253 2.16161 2.05341 2.09953 2.12962 2.05356 2.09999 2.12915 2.09669 2.08878 2.09765 2.09682 2.08872 2.09759 2.10409 2.08955 2.08946 -0.66020 -2.99496 -2.94950 0.99892 1.34711 -0.98765 -2.72329 0.38438 -0.40411 2.70356 1.56817 -1.60734 2.76185 -1.58129 0.64815 -1.20723 0.73282 2.96226 -3.01330 1.16813 -0.92300 0.93835 -1.16341 3.02865 0.83276 2.92578 -1.19393 -1.23146 0.86156 3.02504 2.93227 -1.25789 0.90558 -0.52540 -2.65400 1.55483 1.49326 -0.63534 -2.70970 -2.63569 1.51890 -0.55546 1.04557 -1.06238 -3.13590 -0.90698 -3.01493 1.19474 -3.08393 1.09131 -0.98221 1.26720 -0.84818 -2.96800 -0.82111 -2.93648 1.22688 -2.97607 1.19174 -0.92808 -1.46697 2.73342 0.67069 0.49481 -1.58799 2.63247 2.64620 0.56341 -1.49932 0.01866 2.07716 -2.11186 2.14096 -2.08373 0.01044 -2.05339 0.00511 2.09927 -0.82527 1.31030 -2.89056 1.28504 -2.86258 -0.78026 -2.95517 -0.81960 1.26272 3.12627 0.02169 0.02069 -3.08389 -3.12310 -0.01432 -0.01759 3.09119 -0.00767 -3.13697 3.09623 -0.03307 0.00147 3.13191 -3.10672 0.02371 -0.00735 -3.13423 3.12189 -0.00500 0.01055 3.13743 -3.11983 0.00705 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000008 0.004580 0.001247 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.005681e-08 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 1 1 1 1 4 4 5 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 2 3 4 12 6 11 7 8 10 18 7 9 19 20 21 9 22 23 24 25 11 26 27 28 29 13 14 15 30 16 31 17 32 17 33 34 1.6289 1.6264 1.8806 1.9091 1.496 1.4855 1.5523 1.5624 1.5532 1.1047 1.5534 1.5649 1.1021 1.1021 1.1069 1.5702 1.1058 1.1052 1.1051 1.1047 1.5537 1.1058 1.1072 1.1142 1.1032 1.4048 1.4048 1.4149 1.095 1.4143 1.095 1.4152 1.0951 1.4158 1.0951 1.0954 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 6 7 7 7 8 8 10 4 4 4 7 7 9 5 5 5 6 6 20 5 5 5 9 9 22 6 6 6 8 8 24 5 5 5 11 11 26 4 4 4 10 10 28 1 1 13 12 12 15 12 12 16 13 13 17 14 14 17 15 15 16 1 1 1 1 1 1 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 3 4 12 4 12 12 6 11 11 8 10 18 10 18 18 7 9 19 9 19 19 6 20 21 20 21 21 9 22 23 22 23 23 8 24 25 24 25 25 11 26 27 26 27 27 10 28 29 28 29 29 13 14 14 15 30 30 16 31 31 17 32 32 17 33 33 16 34 34 123.3479 105.1269 106.5648 104.5263 105.8383 111.3421 114.5981 112.4562 114.9888 102.1755 108.2999 112.7859 111.9222 111.8934 109.5696 104.4724 114.4761 107.4844 102.3834 113.7006 114.0133 100.3228 113.8823 111.3883 112.0955 109.7497 109.1471 105.0968 111.6945 109.9929 112.2484 110.696 107.1534 105.0926 109.1257 111.9332 111.1978 112.5627 106.9522 111.555 109.3394 110.8135 109.1058 108.0394 107.8984 107.8625 112.3399 108.3598 109.2145 110.6007 108.4696 117.9427 118.1688 123.8578 117.6481 120.2989 122.0175 117.6565 120.3217 121.994 120.1309 119.6798 120.1855 120.1385 119.6765 120.182 120.557 119.7215 119.7161 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 2 2 3 3 12 12 2 2 3 3 4 4 1 1 1 11 11 11 1 1 1 6 6 6 8 8 8 10 10 10 18 18 18 7 7 7 10 10 10 18 18 18 7 7 7 8 8 8 18 18 18 4 4 4 9 9 9 19 19 19 4 4 4 7 7 7 19 19 19 5 5 5 22 22 22 23 23 23 5 5 5 26 26 26 27 27 27 1 1 14 14 1 1 13 13 12 12 30 30 12 12 31 31 13 13 32 32 14 14 33 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 4 4 4 4 4 4 12 12 12 12 12 12 6 6 6 6 6 6 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 6 11 6 11 6 11 13 14 13 14 13 14 7 9 19 7 9 19 10 28 29 10 28 29 6 20 21 6 20 21 6 20 21 9 22 23 9 22 23 9 22 23 11 26 27 11 26 27 11 26 27 5 20 21 5 20 21 5 20 21 8 24 25 8 24 25 8 24 25 6 24 25 6 24 25 6 24 25 4 28 29 4 28 29 4 28 29 15 30 15 30 16 31 16 31 17 32 17 32 17 33 17 33 16 34 16 34 15 34 15 -37.8958 -171.6796 -169.0662 57.1499 77.1094 -56.6745 -156.063 22.0011 -23.1772 154.887 89.825 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 234.2095999999999 AuxInfo=1/0/N:17,15,16,13,14,8,9,10,11,7,5,6,12,4,2,3,1/E:(2,3)(4,5)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,13.3,15.1,16.1/rA:34SO1O1NCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s4;s5s6;s5;s6s8;s5;s4s10;s1;s12;s12;s13;s14;s15s16;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.448108 0.000000 1.447451 2.532561 0.000000 1.712553 2.570056 2.579263 0.000000 4.509849 5.153037 5.320417 2.850744 0.000000 2.730399 2.947610 3.929148 1.503616 2.341641 0.000000 4.013544 4.278621 4.974537 2.449422 1.526790 1.523511 0.000000 4.544614 5.124590 5.568510 3.197600 1.535745 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4.931683 3.772516 4.370379 2.623197 3.740661 4.875285 4.102771 1.789147 0.000000 3.095634 4.435767 3.644815 2.169469 2.935398 2.872249 3.576030 2.776638 2.715154 2.189769 1.114211 3.125632 3.218316 4.000425 4.142912 4.772936 4.826809 3.888353 3.784950 4.079410 4.492278 2.467791 3.865626 3.798122 2.355332 3.085695 2.413665 0.000000 2.903405 4.379842 2.681381 2.111007 3.515137 3.439854 3.886108 4.067355 4.010668 2.199418 1.103214 3.680792 3.657304 4.887276 4.880796 5.852794 5.845237 4.354700 4.212748 3.890076 4.975508 3.968187 5.154337 5.086452 3.870383 2.435615 2.595283 1.799272 0.000000 2.946654 4.399756 2.611906 3.872253 5.968464 5.013050 6.162468 5.793749 5.145678 5.009261 3.521288 2.173591 1.094973 3.458853 2.200871 3.939209 3.457231 6.967570 5.402415 6.400773 7.099550 5.469972 6.847064 6.015864 4.357369 5.508564 5.215505 3.168000 3.112639 0.000000 2.952567 2.631415 4.390264 3.914090 5.840504 3.748459 5.286428 5.156309 3.650761 5.980163 4.775566 2.173893 3.459214 1.095048 3.939676 2.200140 3.457409 6.902860 3.355486 5.848775 5.638587 5.438817 5.791030 3.688202 3.035258 6.636177 6.653248 4.459826 5.298474 4.342700 0.000000 5.027670 6.191582 5.063162 5.922358 7.568809 6.705121 7.953972 6.928568 6.297798 6.822327 5.471986 3.410091 2.176175 3.940494 1.095096 3.450062 2.181897 8.529749 7.078943 8.433678 8.747998 6.360283 7.824041 6.972507 5.257088 7.552436 6.791646 4.693474 5.311462 2.538000 5.034560 0.000000 5.030266 5.083554 6.171578 5.953631 7.476940 5.824036 7.301488 6.414635 5.155266 7.573073 6.359666 3.409646 3.940286 2.175576 3.449912 1.095072 2.182345 8.486415 5.673139 8.027102 7.614908 6.345142 6.928382 5.106268 4.233363 8.418479 7.960275 5.655642 6.833290 5.033957 2.536890 4.353342 0.000000 5.781658 6.433416 6.410649 6.716838 8.199813 7.011826 8.408631 7.187498 6.291227 7.905074 6.618955 3.872764 3.442733 3.442638 2.177191 2.177639 1.095440 9.180625 7.169947 9.088008 8.948723 6.747226 7.851102 6.589847 5.197121 8.779393 8.003234 5.735357 6.823104 4.364199 4.364131 2.508974 2.509381 0.000000 0.6815395 0.3133042 0.2815871 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= 210 210 210 210 210 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 9870 NPrTT= 49235 LenC2= 9126 LenP2D= 29602. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 1.06D-03 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 210 210 210 210 210 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1106.97694706276 -1106.96408055087 0.012866511892 -1107.41807610422 -0.453995553355 -1107.47485943470 -0.056783330478 -1107.57965370800 -0.104794273306 -1107.58282655836 -0.003172850358 -1107.58332756550 -0.000501007133 -1107.58347902350 -0.000151458002 -1107.58348941471 -0.000010391208 -1107.58349039295 -0.000000978247 -1107.58363049955 -0.000140106601 -1107.58363121617 -0.000000716620 -1107.58363113216 0.000000084012 -1107.58363124760 -0.000000115437 -1107.58363125101 -0.000000003408 -1107.58363125186 -0.000000000852 -1107.58363125191 -0.000000000054 -1107.58363125187 0.000000000042 -1107.58363125 18 1.105107654164e+03 -5.537052528622e+03 1.854903526812e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882017. IVT= 155994 IEndB= 155994 NGot= 402653184 MDV= 147602860 LenX= 147602860 LenY= 147557475 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.57227500e-01 2.55170973e+00 5.32485410e-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 16 8 8 7 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 -0.012384044 0.115916827 0.030898310 -0.003821119 -0.048986492 -0.177247707 0.027315651 -0.125425870 0.132401030 -0.046696327 0.018084865 0.006546582 -0.006250428 0.002531532 0.007265350 0.008110664 -0.010471467 -0.003519428 -0.007270106 -0.003968144 0.003028357 -0.005982307 0.011116869 0.001017916 -0.001818466 0.013488245 -0.004995477 -0.008177776 -0.003449570 -0.000746187 0.000876212 -0.005383725 -0.004651467 0.000292418 0.007680513 0.001599332 0.007629609 0.002405831 0.024109666 0.006319826 0.012915164 -0.021121596 0.006598338 0.003661202 0.010516145 0.003995761 0.007052737 -0.009513269 0.008756674 0.008477818 0.001982252 -0.005783389 0.002456005 0.003418688 0.007117916 -0.007380019 -0.000911390 -0.000991071 -0.005304337 -0.000336021 -0.001088735 0.002021070 -0.006317805 0.001715738 0.003219234 0.005720487 -0.004092992 0.005572154 -0.000137704 0.002737526 0.000177359 -0.006301222 0.011066688 -0.004356564 -0.000708389 -0.004125042 -0.004402496 0.000535732 0.002704432 0.003677626 0.005644997 0.008475131 0.009015780 0.002105949 0.003085752 -0.005222828 0.001218254 -0.003129886 -0.007743264 0.001807691 -0.004024307 -0.005594449 -0.004490057 0.002592962 0.000568701 0.005584879 0.001598590 0.003130297 -0.005100948 0.004646108 0.004519396 0.000697047 0.177247707 0.029488259 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1107.66039752516 -1107.66043486270 -0.000037337541 -1107.66043075715 0.000004105550 -1107.66043520885 -0.000004451695 -1107.66043530804 -0.000000099194 -1107.66043533803 -0.000000029987 -1107.66043534445 -0.000000006424 -1107.66043534505 -0.000000000596 -1107.66043534503 0.000000000012 -1107.66043534507 -0.000000000033 -1107.66043535 10 1.103007411031e+03 -5.410484305632e+03 1.793329652950e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882017. IVT= 155994 IEndB= 155994 NGot= 402653184 MDV= 147602860 LenX= 147602860 LenY= 147557475 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= 22578 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 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 -88.290070 -18.758943 -18.757180 -14.031384 -9.959865 -9.939888 -9.938189 -9.938106 -9.936687 -9.935163 -9.935079 -9.934417 -9.910233 -9.906666 -9.901284 -9.900236 -9.898659 -7.881123 -5.901111 -5.898786 -5.898656 -0.967188 -0.874679 -0.853354 -0.808177 -0.755227 -0.714768 -0.705929 -0.704930 -0.651620 -0.639051 -0.598189 -0.576761 -0.573189 -0.552331 -0.512504 -0.502073 -0.480404 -0.475706 -0.440555 -0.438257 -0.432963 -0.423636 -0.414395 -0.404011 -0.396039 -0.394298 -0.378613 -0.373866 -0.359734 -0.354270 -0.351801 -0.342907 -0.331858 -0.317204 -0.309127 -0.302688 -0.296120 -0.284266 -0.279771 -0.260491 -0.255128 -0.249879 -0.235370 -0.232970 -0.230651 -0.200268 -0.085678 -0.076392 -0.065989 -0.014997 0.002014 0.018434 0.071505 0.074615 0.085092 0.093475 0.095079 0.098937 0.103405 0.110619 0.113868 0.117667 0.123987 0.131466 0.136757 0.142501 0.144427 0.152858 0.158954 0.162796 0.177457 0.185701 0.188741 0.194429 0.205596 0.211806 0.214938 0.225040 0.235846 0.238196 0.249835 0.255584 0.257751 0.266711 0.279880 0.286023 0.296823 0.308025 0.315149 0.321826 0.329962 0.337532 0.341428 0.348292 0.353210 0.360462 0.361680 0.367533 0.384208 0.389765 0.393947 0.408373 0.414879 0.421207 0.426606 0.429221 0.437411 0.443109 0.447968 0.453918 0.472438 0.477075 0.488381 0.502013 0.512896 0.529859 0.540748 0.555278 0.563254 0.582760 0.589192 0.603423 0.609993 0.621014 0.625065 0.649990 0.660319 0.692140 0.703067 0.735869 0.755960 0.769422 0.791130 0.814032 0.843900 0.854644 0.875308 0.897325 0.908999 0.923084 0.932838 0.951979 0.975455 0.988213 0.999803 1.012910 1.014513 1.035207 1.049965 1.070413 1.089411 1.100553 1.120227 1.138828 1.154124 1.166744 1.182976 1.197437 1.230388 1.237020 1.256118 1.281924 1.317188 1.352603 1.418632 1.456943 1.468140 1.490035 1.507954 1.594830 5.084682 5.127875 5.189662 7.435462 22.264514 22.450367 22.512072 22.529737 22.574975 22.592844 22.609617 22.615018 22.651396 22.662082 22.672286 22.675190 22.747884 31.496858 41.449813 41.461185 191.680676 121.098146 29.118814 29.118752 22.047586 15.953613 15.958867 15.954206 15.955194 15.957846 15.956170 15.955764 15.956276 15.959160 15.957504 15.957517 15.958019 15.956507 18.407351 17.468728 17.476900 17.476208 2.555617 2.841932 1.741716 1.528040 1.543148 1.754827 1.522085 1.558188 1.452154 2.231188 1.666048 1.469069 1.469288 1.742404 1.396836 1.234801 1.280605 1.337358 1.197195 1.298380 1.418657 1.649930 1.505610 1.197103 1.818735 1.153874 1.857381 1.187604 1.071781 1.254983 1.138121 1.480970 1.386517 1.270691 1.306141 1.230634 1.397614 1.300630 1.302539 1.266014 1.169698 2.115681 2.235678 2.339596 2.177297 1.800218 2.466821 2.498710 1.402038 2.724842 2.847270 2.740457 1.246396 1.608123 1.242658 1.514917 1.142430 1.272160 1.295830 1.117484 1.172440 1.176053 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5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 0.74106 1.22734 0.97838 1.00450 1.13869 0.59345 1.79633 1.79763 1.79634 0.21006 0.20926 0.20775 0.68368 0.70452 0.70629 0.50229 0.46348 0.25575 1.13285 0.85890 0.97891 1.01779 1.23648 1.20286 0.82473 0.49730 0.49378 0.29554 1.13286 0.85889 0.97947 1.01582 1.23478 1.05667 0.97204 0.49387 0.40759 0.38130 1.15979 0.83040 0.84960 0.88539 0.86284 1.11411 0.91787 0.28463 0.32833 0.06561 1.17437 0.81416 0.72486 0.56329 0.90047 0.84764 0.85376 0.18905 0.03612 0.02220 1.17442 0.81407 0.73462 0.57879 0.85883 0.85220 0.86228 0.05538 0.07097 0.17998 1.17433 0.81413 0.72568 0.64040 0.84739 0.91700 0.88742 0.08126 0.22123 0.14313 1.17432 0.81421 0.72246 0.63555 0.86538 0.88771 0.89387 0.12864 0.15782 0.17884 1.17431 0.81419 0.72300 0.63169 0.89985 0.85037 0.90241 0.16949 0.09088 0.18415 1.17431 0.81418 0.72460 0.64002 0.84759 0.91361 0.89099 0.07468 0.18253 0.16170 1.17432 0.81420 0.73176 0.64954 0.90358 0.92380 0.80666 0.14222 0.19294 0.07243 1.17448 0.81389 0.75033 0.58539 0.79982 0.81857 0.93970 0.12079 0.10298 -0.03937 1.17439 0.81406 0.75648 0.54018 0.83898 0.84811 0.92443 0.07978 0.14810 0.11406 1.17439 0.81406 0.75613 0.54042 0.84626 0.82542 0.94068 0.10559 0.08351 0.16240 1.17443 0.81414 0.75729 0.53081 0.84053 0.82738 0.93246 0.12163 0.10258 0.11803 1.17443 0.81415 0.75760 0.52741 0.83865 0.83420 0.92751 0.10128 0.16177 0.07764 1.17444 0.81416 0.75920 0.52855 0.85372 0.84010 0.90253 0.18684 0.18063 -0.02239 0.51854 0.24953 0.51273 0.18606 0.51213 0.23621 0.51291 0.27647 0.51502 0.27852 0.51594 0.25716 0.51427 0.25502 0.51496 0.26024 0.51265 0.26625 0.51275 0.27517 0.51379 0.27365 0.51158 0.22515 0.50688 0.20668 0.50702 0.20573 0.51405 0.24464 0.51406 0.24412 0.51449 0.24791 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 S O O N 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 0.983202 -0.539134 -0.533275 -0.298585 -0.125925 -0.181533 -0.451956 -0.458799 -0.440339 -0.424211 -0.411453 -0.066601 -0.238570 -0.248862 -0.219266 -0.214632 -0.217773 0.231924 0.301211 0.251661 0.210615 0.206456 0.226904 0.230707 0.224806 0.221095 0.212075 0.212563 0.263273 0.286441 0.287250 0.241313 0.241818 0.237598 0.00000 -3.38440792e-02 2.73200902e+00 5.25413784e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0860 6.9441 1.3355 7.0718 -93.7268 -124.8535 -105.4596 6.4999 1.5760 -3.6357 14.2865 -16.8402 2.5537 6.4999 1.5760 -3.6357 21.9133 70.2124 12.6191 1.6279 42.0376 7.9288 9.4590 27.8078 -1.5174 -1.1236 -3538.0739 -1419.6212 -835.3722 153.8699 44.4151 60.9848 5.0176 21.5049 -32.9730 -783.1080 -696.7667 -389.3515 -8.9016 -5.7290 28.5204 0 -1107.6604353 4.988E-9 2.099E-5 10.6216633,-12.5202736,1.8986102,4.8325383,1.1717086,-2.7030863 C01 [X(C13H17N1O2S1)] -0.0338441 2.732009 0.5254138 @ 0.000002642 0.000052680 0.000059660 0.000001316 -0.000004813 -0.000022510 0.000002035 0.000017844 -0.000015720 0.000055083 -0.000066291 -0.000015697 0.000001331 -0.000001243 0.000007499 -0.000033496 0.000031059 -0.000013168 0.000012982 -0.000005928 0.000006588 -0.000010318 0.000000228 0.000003507 -0.000012784 -0.000019183 -0.000002659 0.000024292 -0.000019511 -0.000013971 -0.000024722 0.000044843 0.000039754 -0.000075810 -0.000079589 -0.000016376 0.000045550 0.000037403 0.000020155 0.000032799 0.000037898 -0.000011671 -0.000008659 -0.000002464 -0.000007654 -0.000009648 -0.000001907 -0.000007703 0.000004267 0.000013020 -0.000009407 -0.000002573 -0.000008019 0.000005436 0.000005415 -0.000008462 0.000004725 -0.000001967 -0.000008849 0.000008775 -0.000007615 -0.000011732 0.000004010 -0.000000762 -0.000003322 0.000000172 -0.000002473 -0.000005723 -0.000002380 -0.000003022 -0.000001227 -0.000000231 0.000009549 -0.000002856 0.000002678 -0.000000996 -0.000000970 0.000010490 0.000002438 0.000002760 0.000007935 0.000005599 -0.000001172 -0.000006823 0.000009182 -0.000006536 -0.000002516 -0.000002064 0.000003003 -0.000001975 -0.000008798 -0.000002223 -0.000005198 0.000000803 0.000009049 -0.000004704 -0.000007920 0.000003753 -0.000010813 -0.000001658 0.000008481 -0.000010208 234.2095999999999 AuxInfo=1/0/N:17,15,16,13,14,8,9,10,11,7,5,6,12,4,2,3,1/E:(2,3)(4,5)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,13.3,15.1,16.1/rA:34SO1O1NCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s4;s5s6;s5;s6s8;s5;s4s10;s1;s12;s12;s13;s14;s15s16;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2066 CBGUSER 000138524 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C13H17NO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 234.2095999999999 0 1 AuxInfo=1/0/N:17,15,16,13,14,8,9,10,11,7,5,6,12,4,2,3,1/E:(2,3)(4,5)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,13.3,15.1,16.1/rA:34SO1O1NCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s4;s5s6;s5;s6s8;s5;s4s10;s1;s12;s12;s13;s14;s15s16;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12317.inp" -scrdir="/scratch/" chk=000138524-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 000138524 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 32 16 16 14 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 31.9720718 15.9949146 15.9949146 14.0030740 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 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000127 0.000038 0.016697 0.005194 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.163065e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1406.4868093506 212 488 212 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 34 34 34 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 0 234.2095999999999 AuxInfo=1/0/N:17,15,16,13,14,8,9,10,11,7,5,6,12,4,2,3,1/E:(2,3)(4,5)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,13.3,15.1,16.1/rA:34SO1O1NCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s4;s5s6;s5;s6s8;s5;s4s10;s1;s12;s12;s13;s14;s15s16;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.628874 0.000000 1.626399 2.865493 0.000000 1.880582 2.790800 2.777786 0.000000 4.660199 5.338309 5.458882 2.823350 0.000000 2.848977 3.085830 4.124268 1.495988 2.384722 0.000000 4.132347 4.380479 5.108604 2.410951 1.552273 1.553433 0.000000 4.754876 5.390251 5.822030 3.232588 1.562401 2.488726 2.423565 0.000000 3.684108 4.064899 5.034928 2.574209 2.486854 1.564852 2.429925 1.570174 0.000000 4.182170 5.245722 4.554773 2.457018 1.553201 2.895564 2.517150 2.581774 3.247362 0.000000 2.806719 4.109037 3.189853 1.485543 2.569010 2.514447 2.990657 2.989651 2.945115 1.553745 0.000000 1.909094 2.840951 2.825710 3.129606 5.399016 3.763060 5.217734 4.959258 3.822459 4.978741 3.498798 0.000000 2.851574 4.087917 3.079897 3.894745 5.963331 4.769410 6.080650 5.539683 4.699792 5.258084 3.756306 1.404793 0.000000 2.854846 3.099526 4.072825 3.920138 5.893497 4.054685 5.592450 5.171013 3.821817 5.810994 4.479881 1.404789 2.479075 0.000000 4.168954 5.218160 4.470777 5.140122 6.912710 5.817890 7.152654 6.234662 5.432003 6.306175 4.899490 2.412512 1.414934 2.845469 0.000000 4.170634 4.491543 5.198201 5.160026 6.855215 5.254232 6.747578 5.915003 4.701981 6.772146 5.470855 2.412099 2.845321 1.414330 2.458617 0.000000 4.686260 5.378262 5.356385 5.663455 7.307567 6.017566 7.439630 6.398501 5.427712 6.983223 5.641526 2.777328 2.452624 2.452680 1.415247 1.415808 0.000000 5.731101 6.368874 6.444941 3.868949 1.104741 3.393981 2.226723 2.224584 3.427475 2.186863 3.520746 6.495236 7.008801 6.975184 7.924745 7.897590 8.325214 0.000000 2.823894 2.451696 4.241270 2.107915 3.400649 1.102098 2.236986 3.444440 2.251010 3.937500 3.424733 3.851641 5.062899 3.925749 6.107301 5.212473 6.165526 4.329567 0.000000 4.232089 4.441877 4.951119 2.582463 2.238192 2.217169 1.102127 3.431403 3.426630 2.726840 3.239137 5.632779 6.465232 6.161383 7.661297 7.409951 8.071446 2.703362 2.666703 0.000000 4.952340 4.922231 6.068931 3.384144 2.210873 2.190987 1.106890 2.731155 2.732853 3.496759 4.037254 5.940002 6.907515 6.092663 7.896493 7.202320 8.021760 2.546836 2.542174 1.800042 0.000000 5.031631 5.911471 5.947837 3.658744 2.222888 3.277442 3.375819 1.105808 2.236754 2.693778 2.998357 4.937238 5.250551 5.235657 5.796750 5.786408 6.039714 2.770641 4.274837 4.285770 3.812133 0.000000 5.722739 6.174481 6.870793 4.216076 2.200745 3.226476 2.910864 1.105181 2.216626 3.496278 4.080337 5.885659 6.523241 5.914076 7.119411 6.573508 7.136936 2.419318 4.019642 3.951314 2.799428 1.779078 0.000000 4.378069 4.393393 5.861302 3.469848 3.239274 2.191638 2.924740 2.222979 1.105124 4.250418 4.031315 4.429143 5.439866 4.089472 6.046746 4.881006 5.799509 4.012762 2.443153 3.950138 2.809896 2.974751 2.360364 0.000000 3.373672 3.954902 4.708140 2.732085 3.266017 2.227264 3.377443 2.239881 1.104748 3.629263 2.922197 3.003090 3.785959 2.962273 4.383755 3.704570 4.343532 4.253970 2.793171 4.272840 3.810786 2.412769 2.976498 1.775874 0.000000 4.488234 5.475872 4.611155 2.807358 2.184637 3.392695 2.748813 3.528917 4.103967 1.105753 2.182086 5.602874 5.894747 6.526359 7.056528 7.589257 7.816371 2.532146 4.297419 2.503630 3.737757 3.765491 4.343636 5.047957 4.566602 0.000000 4.970255 6.173914 5.209117 3.400903 2.204627 3.853514 3.495416 2.910441 3.869526 1.107182 2.169198 5.487124 5.523681 6.347206 6.423794 7.140772 7.168470 2.514987 4.931683 3.772516 4.370379 2.623198 3.740661 4.875285 4.102771 1.789147 0.000000 3.095634 4.435766 3.644815 2.169469 2.935397 2.872249 3.576030 2.776638 2.715153 2.189768 1.114210 3.125632 3.218317 4.000425 4.142912 4.772936 4.826809 3.888352 3.784950 4.079410 4.492277 2.467791 3.865626 3.798121 2.355332 3.085694 2.413665 0.000000 2.903405 4.379842 2.681380 2.111007 3.515138 3.439854 3.886108 4.067355 4.010668 2.199418 1.103214 3.680792 3.657304 4.887276 4.880796 5.852793 5.845237 4.354700 4.212748 3.890076 4.975509 3.968188 5.154337 5.086452 3.870383 2.435616 2.595283 1.799272 0.000000 2.946654 4.399756 2.611906 3.872253 5.968465 5.013050 6.162468 5.793749 5.145678 5.009261 3.521288 2.173590 1.094973 3.458853 2.200871 3.939208 3.457231 6.967570 5.402416 6.400773 7.099551 5.469973 6.847064 6.015865 4.357369 5.508564 5.215506 3.168001 3.112639 0.000000 2.952567 2.631415 4.390264 3.914090 5.840505 3.748459 5.286429 5.156310 3.650761 5.980162 4.775566 2.173893 3.459214 1.095047 3.939675 2.200139 3.457408 6.902860 3.355487 5.848775 5.638588 5.438817 5.791030 3.688202 3.035257 6.636177 6.653248 4.459826 5.298474 4.342700 0.000000 5.027670 6.191582 5.063162 5.922357 7.568809 6.705121 7.953973 6.928568 6.297798 6.822327 5.471986 3.410091 2.176175 3.940494 1.095096 3.450061 2.181897 8.529749 7.078943 8.433678 8.747998 6.360283 7.824042 6.972507 5.257087 7.552436 6.791646 4.693475 5.311462 2.537999 5.034560 0.000000 5.030266 5.083553 6.171578 5.953631 7.476940 5.824036 7.301488 6.414635 5.155265 7.573073 6.359665 3.409647 3.940287 2.175576 3.449912 1.095072 2.182345 8.486415 5.673139 8.027102 7.614908 6.345141 6.928381 5.106268 4.233362 8.418478 7.960275 5.655642 6.833289 5.033957 2.536890 4.353342 0.000000 5.781658 6.433415 6.410649 6.716837 8.199813 7.011826 8.408631 7.187498 6.291226 7.905074 6.618954 3.872765 3.442733 3.442638 2.177191 2.177638 1.095440 9.180624 7.169948 9.088008 8.948723 6.747226 7.851102 6.589847 5.197121 8.779392 8.003235 5.735358 6.823104 4.364198 4.364131 2.508974 2.509381 0.000000 C13H17NO2S 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 0 234.2095999999999 AuxInfo=1/0/N:17,15,16,13,14,8,9,10,11,7,5,6,12,4,2,3,1/E:(2,3)(4,5)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,13.3,15.1,16.1/rA:34SO1O1NCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s4;s5s6;s5;s6s8;s5;s4s10;s1;s12;s12;s13;s14;s15s16;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6815395 0.3133042 0.2815871 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= 9870 NPrTT= 49235 LenC2= 9126 LenP2D= 29602. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 1.06D-03 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 210 210 210 210 210 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1107.01807130613 -1106.56829839215 0.449772913977 -1107.12123247771 -0.552934085563 -1107.10688683464 0.014345643076 -1107.60504703687 -0.498160202229 -1107.61355204104 -0.008505004179 -1107.64661430209 -0.033062261051 -1107.65927358402 -0.012659281922 -1107.66005464110 -0.000781057086 -1107.66018458457 -0.000129943471 -1107.66018998414 -0.000005399572 -1107.66045674143 -0.000266757286 -1107.66045714250 -0.000000401065 -1107.66045682708 0.000000315415 -1107.66045750754 -0.000000680457 -1107.66045753788 -0.000000030346 -1107.66045753812 -0.000000000237 -1107.66045753968 -0.000000001561 -1107.66045753971 -0.000000000028 -1107.66045753971 -0.000000000001 -1107.66045754 20 1.103007269152e+03 -5.410484091762e+03 1.793329555720e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882369. IVT= 156346 IEndB= 156346 NGot= 402653184 MDV= 147602508 LenX= 147602508 LenY= 147557123 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 402652628 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259736049. 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 9.72D-15 1.00D-09 XBig12= 3.48D+02 9.45D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 9.72D-15 1.00D-09 XBig12= 2.04D+02 4.81D+00. 102 vectors produced by pass 2 Test12= 9.72D-15 1.00D-09 XBig12= 5.36D-01 1.10D-01. 102 vectors produced by pass 3 Test12= 9.72D-15 1.00D-09 XBig12= 2.36D-04 1.35D-03. 68 vectors produced by pass 4 Test12= 9.72D-15 1.00D-09 XBig12= 2.56D-08 1.93D-05. 6 vectors produced by pass 5 Test12= 9.72D-15 1.00D-09 XBig12= 2.43D-12 1.56D-07. 3 vectors produced by pass 6 Test12= 9.72D-15 1.00D-09 XBig12= 8.82D-16 2.70D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 485 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 172.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 205.088 17.538 151.409 -4.704 5.715 161.066 337.860 37.852 295.153 -15.308 23.355 380.571 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2470.200S 2017-07-12T14:28:01.000+02:00 -88.29008 -18.75895 -18.75719 -14.03138 -9.95987 -9.93989 -9.93819 -9.93811 -9.93669 -9.93516 -9.93508 -9.93442 -9.91023 -9.90666 -9.90129 -9.90023 -9.89866 -7.88113 -5.90112 -5.89879 -5.89866 -0.96719 -0.87468 -0.85335 -0.80818 -0.75522 -0.71477 -0.70593 -0.70493 -0.65162 -0.63905 -0.59819 -0.57676 -0.57319 -0.55233 -0.51250 -0.50207 -0.48040 -0.47571 -0.44055 -0.43826 -0.43296 -0.42364 -0.41440 -0.40401 -0.39604 -0.39430 -0.37861 -0.37387 -0.35973 -0.35427 -0.35180 -0.34291 -0.33186 -0.31720 -0.30913 -0.30269 -0.29612 -0.28427 -0.27977 -0.26049 -0.25513 -0.24988 -0.23537 -0.23298 -0.23066 -0.20027 -0.08568 -0.07639 -0.06599 -0.01500 0.00201 0.01841 0.07151 0.07461 0.08509 0.09347 0.09507 0.09894 0.10340 0.11062 0.11387 0.11766 0.12399 0.13147 0.13675 0.14250 0.14443 0.15286 0.15895 0.16280 0.17746 0.18570 0.18874 0.19443 0.20559 0.21180 0.21494 0.22504 0.23585 0.23820 0.24983 0.25558 0.25775 0.26671 0.27988 0.28602 0.29682 0.30802 0.31515 0.32182 0.32995 0.33752 0.34143 0.34828 0.35321 0.36046 0.36168 0.36753 0.38420 0.38975 0.39394 0.40837 0.41488 0.42120 0.42660 0.42921 0.43741 0.44310 0.44796 0.45391 0.47244 0.47707 0.48836 0.50202 0.51290 0.52986 0.54073 0.55528 0.56325 0.58276 0.58919 0.60342 0.60999 0.62101 0.62506 0.64997 0.66031 0.69213 0.70306 0.73587 0.75595 0.76942 0.79112 0.81403 0.84390 0.85463 0.87531 0.89732 0.90899 0.92308 0.93284 0.95198 0.97545 0.98820 0.99980 1.01290 1.01452 1.03521 1.04997 1.07041 1.08939 1.10055 1.12022 1.13883 1.15412 1.16675 1.18297 1.19743 1.23039 1.23703 1.25612 1.28192 1.31718 1.35260 1.41863 1.45694 1.46813 1.49003 1.50795 1.59482 5.08468 5.12786 5.18966 7.43545 22.26451 22.45037 22.51207 22.52974 22.57498 22.59284 22.60962 22.61502 22.65139 22.66208 22.67229 22.67519 22.74788 31.49686 41.44980 41.46118 191.68067 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 S O O N 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 0.982977 -0.539077 -0.533247 -0.298438 -0.125861 -0.181735 -0.451939 -0.458850 -0.440269 -0.424246 -0.411501 -0.066492 -0.238594 -0.248880 -0.219280 -0.214637 -0.217763 0.231917 0.301271 0.251660 0.210616 0.206464 0.226914 0.230690 0.224820 0.221108 0.212083 0.212574 0.263283 0.286441 0.287261 0.241315 0.241819 0.237596 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 S O O N C C C C C C C C C C C C C 0.982977 -0.539077 -0.533247 -0.298438 0.106056 0.119535 0.010337 -0.025472 0.015241 0.008944 0.064356 -0.066492 0.047848 0.038381 0.022035 0.027182 0.019834 0.00000 1.08894213e-01 -2.72784020e+00 5.36305248e-01 2.05087893e+02 1.75382830e+01 1.51409151e+02 -4.70376894e+00 5.71492212e+00 1.61065575e+02 -16.6003 -2.6668 -0.0012 0.0008 0.0017 5.9936 22.2586 39.5891 49.2558 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.2826 39.4413 49.1238 97.6316 129.2872 166.0587 179.1428 183.4497 228.8968 242.3736 276.8752 279.4835 341.7226 358.6911 379.8036 401.6676 403.5708 436.4701 458.2949 459.8145 507.4178 567.5769 603.2889 649.8674 691.7732 729.0553 751.7340 756.2483 769.6779 792.3489 804.7253 818.4478 852.9295 878.2267 880.9180 907.8274 927.6689 931.8141 951.2882 960.5006 978.3484 982.5956 999.7676 1003.5412 1006.5505 1014.8044 1027.1063 1044.7258 1054.1526 1075.9134 1081.7926 1095.3930 1147.5199 1158.6980 1172.4493 1176.3947 1190.1565 1202.1677 1223.9036 1238.8072 1247.8322 1283.8078 1298.0939 1301.1237 1310.0110 1316.6344 1325.4457 1341.7790 1350.5221 1382.7109 1434.3655 1450.0576 1450.9034 1460.7236 1467.5936 1475.2026 1496.5029 1576.0916 1601.1009 2915.7337 2991.9446 2994.8774 3002.9397 3011.1840 3034.8672 3048.8953 3054.7008 3065.5989 3067.6822 3076.6044 3090.7079 3135.7510 3145.2127 3154.4622 3162.7730 3173.0933 3.5418 4.5013 4.2810 4.3590 5.7239 4.6621 4.5124 4.8240 3.3727 9.0026 2.8645 3.8823 1.9838 5.7945 6.5656 2.6505 2.8333 5.8726 3.8165 3.6387 4.1882 3.5159 6.4700 7.0463 2.4441 3.6856 2.3111 1.4061 1.6946 3.5418 5.1182 3.2246 1.2415 2.5253 2.0691 2.5811 2.2288 1.3482 7.1694 1.8640 5.5827 1.4198 1.9192 1.3441 4.4462 1.7779 2.2692 2.0360 1.7102 1.5574 1.6183 1.6215 1.4718 1.2623 1.0564 1.1258 1.4029 1.7001 1.4735 1.1640 1.5153 1.3356 1.5670 1.3073 1.4523 1.5014 1.3008 1.3503 1.3113 8.5509 2.2258 1.0905 2.0210 1.0883 1.0782 1.0894 1.0841 5.7985 6.9045 1.0682 1.0607 1.0597 1.0635 1.0629 1.0883 1.1015 1.0989 1.0959 1.0914 1.1007 1.1013 1.0856 1.0882 1.0925 1.0967 1.1016 0.0008 0.0041 0.0061 0.0245 0.0564 0.0757 0.0853 0.0957 0.1041 0.3116 0.1294 0.1787 0.1365 0.4392 0.5580 0.2520 0.2719 0.6592 0.4723 0.4533 0.6354 0.6673 1.3874 1.7533 0.6891 1.1542 0.7695 0.4738 0.5915 1.3101 1.9528 1.2727 0.5322 1.1476 0.9460 1.2533 1.1301 0.6897 3.8226 1.0132 3.1483 0.8077 1.1302 0.7975 2.6541 1.0788 1.4105 1.3093 1.1197 1.0622 1.1158 1.1464 1.1419 0.9985 0.8556 0.9179 1.1708 1.4477 1.3005 1.0524 1.3902 1.2970 1.5557 1.3039 1.4685 1.5335 1.3464 1.4323 1.4092 9.6322 2.6981 1.3510 2.5066 1.3682 1.3682 1.3968 1.4305 8.4865 10.4284 5.3507 5.5944 5.5999 5.6503 5.6785 5.9060 6.0326 6.0414 6.0680 6.0512 6.1387 6.1982 6.2891 6.3428 6.4051 6.4636 6.5347 0.2305 0.4586 0.3220 1.0119 2.2215 0.2300 0.5458 3.9287 1.0598 4.7826 1.3641 1.2904 0.2881 1.9040 19.6712 0.7972 0.0247 59.0800 3.4437 35.1874 77.7817 14.9573 0.0038 4.7284 32.4673 0.6356 0.0980 61.0275 2.2588 6.8852 70.2370 42.7689 0.3202 8.0805 1.5087 20.2258 4.3796 0.7674 49.7281 0.6206 2.6779 0.3699 3.2636 0.4492 0.9109 9.4814 3.8453 21.9573 8.0190 3.9623 4.5514 5.8939 4.0230 3.4548 0.0487 4.9470 7.4614 24.1826 16.7855 10.7280 11.0700 0.1133 2.8080 3.8831 3.7163 2.5691 2.9069 1.5669 0.2415 3.7597 16.8198 8.2484 12.3318 15.8440 2.6187 15.5560 13.5791 4.6594 0.4116 37.3768 33.2028 23.8089 35.8812 36.7136 63.5981 15.4763 19.2633 17.3675 1.7535 58.1683 22.6180 0.7077 9.3322 1.3864 5.1576 30.0028 16 8 8 7 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 0.00 0.01 0.03 -0.02 0.07 0.04 0.02 -0.04 0.07 0.00 0.00 -0.03 0.02 0.02 -0.03 -0.08 -0.10 0.00 -0.06 -0.09 -0.10 -0.03 -0.01 0.14 -0.08 -0.09 0.16 0.10 0.13 -0.05 0.09 0.12 0.02 0.00 0.00 -0.02 0.03 -0.08 -0.01 -0.02 0.07 -0.06 0.04 -0.09 -0.05 -0.02 0.06 -0.09 0.01 -0.02 -0.09 0.03 0.03 -0.07 -0.14 -0.17 -0.02 -0.05 -0.08 -0.22 -0.13 -0.17 -0.10 0.03 0.08 0.22 -0.07 -0.07 0.18 -0.14 -0.18 0.19 -0.06 -0.05 0.23 0.12 0.15 -0.17 0.16 0.21 0.00 0.09 0.13 0.14 0.14 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