Gaussian 09 GINC-KIMIK2074 CBGUSER 000269086 EM64L-G09RevD.01 28-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 281.2181031999998 0 1 AuxInfo=1/0/N:20,18,16,17,13,12,19,8,7,10,9,15,14,11,2,6,3,4,5,1/E:(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1/rA:28SFO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;s4s5;;s7;s7;s8;s3s9s10;s7;s9;s1s12;s6s13s14;s8;s10;s16;s2s17s18;s1;s12;s13;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24832.inp" -scrdir="/scratch/" chk=000269086.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000269086 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 32 19 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 18.9984033 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 3 4 5 6 7 7 7 8 8 9 9 10 10 12 12 13 13 14 16 16 17 17 18 18 20 20 20 14 20 19 11 6 6 15 8 9 12 10 16 11 13 11 17 14 21 15 22 15 18 23 19 24 19 25 26 27 28 1.743 1.8069 1.3325 1.2005 1.2161 1.2437 1.4525 1.4766 1.441 1.3789 1.4299 1.3851 1.4975 1.3735 1.5161 1.377 1.4126 1.0884 1.4191 1.097 1.4111 1.4099 1.0894 1.4141 1.0922 1.3918 1.0912 1.0934 1.0934 1.0997 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 4 4 5 8 8 9 7 7 10 7 7 11 8 8 11 3 3 9 7 7 14 9 9 15 1 1 12 6 6 13 8 8 18 10 10 19 16 16 19 2 2 17 1 1 1 26 26 27 1 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 20 5 15 15 9 12 12 10 16 16 11 13 13 11 17 17 9 10 10 14 21 21 15 22 22 12 15 15 13 14 14 18 23 23 19 24 24 19 25 25 17 18 18 26 27 28 27 28 28 103.8918 124.3576 120.4989 115.1435 108.2299 130.3457 121.4243 108.4913 130.6897 120.819 109.5463 121.1704 129.2833 109.3452 121.691 128.9638 128.3377 127.275 104.3873 118.0404 120.9986 120.961 117.2977 122.5201 120.1822 125.6585 114.158 120.1835 120.8378 117.2786 121.8837 118.6637 121.3877 119.9486 116.0119 121.9726 122.0155 118.9885 119.9457 121.0657 117.6966 118.4774 123.8259 112.86 112.8603 106.6066 109.3749 107.4057 107.4068 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 14 14 14 4 4 5 5 9 9 12 12 8 8 12 12 8 8 9 9 7 7 16 16 7 7 10 10 7 7 13 13 7 7 11 11 8 8 17 17 8 8 11 11 7 7 21 21 9 9 22 22 1 1 12 12 8 8 23 23 10 10 24 24 16 16 25 25 1 1 1 1 1 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 14 14 20 20 20 15 15 15 15 8 8 8 8 9 9 9 9 12 12 12 12 10 10 10 10 16 16 16 16 11 11 11 11 13 13 13 13 11 11 11 11 17 17 17 17 14 14 14 14 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 19 19 19 19 12 15 26 27 28 13 14 13 14 10 16 10 16 11 13 11 13 14 21 14 21 11 17 11 17 18 23 18 23 3 10 3 10 15 22 15 22 3 9 3 9 19 24 19 24 1 15 1 15 6 14 6 14 6 13 6 13 19 25 19 25 2 18 2 18 2 17 2 17 0.0034 -179.9954 62.3199 -62.3229 179.9978 -0.0069 179.9943 179.9977 -0.0011 -0.0011 179.9995 179.9969 -0.0025 0.0017 179.9988 -179.9965 0.0006 -179.9974 0.0038 0.0004 -179.9984 0.0001 -179.9999 179.9996 -0.0004 -179.9994 -0.0005 0.0012 -179.9999 179.9996 -0.0016 0.0029 -179.9984 -0.0003 179.997 179.9961 -0.0066 179.9997 0.0009 -0.0003 -179.9991 -0.0005 179.999 179.9995 -0.001 179.9996 -0.0016 -0.0016 179.9972 -179.9996 -0.0009 0.003 -179.9983 -0.0004 -179.9991 -179.9993 0.0019 -0.0011 179.9984 -180.0 -0.0005 -179.9997 0.0006 0.0009 -179.9988 -179.9996 0.0001 0.001 -179.9993 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 158 168 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 28 28 28 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= 51164 LenC2= 8480 LenP2D= 27716. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 1.89D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 158 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00480 0.00696 0.01000 0.01210 0.01447 0.01565 0.01643 0.01670 0.01714 0.01785 0.01801 0.01918 0.02009 0.02069 0.02076 0.02111 0.02135 0.02153 0.02179 0.02192 0.02219 0.03279 0.09486 0.09702 0.10600 0.12574 0.15829 0.16000 0.16004 0.16012 0.16028 0.16246 0.16732 0.19688 0.20918 0.22473 0.23359 0.24077 0.24551 0.24714 0.25000 0.25000 0.25001 0.25002 0.25052 0.25485 0.25626 0.27652 0.30330 0.31624 0.33117 0.33745 0.34055 0.34249 0.34427 0.34528 0.34565 0.34676 0.34894 0.34990 0.35461 0.37752 0.39683 0.40523 0.41126 0.42901 0.43572 0.45833 0.47287 0.47897 0.48907 0.49872 0.53071 0.53836 0.77761 0.79391 0.89968 1.01007 RFO step: Lambda=-3.87571891D-07. 1 2 0.00059404 0.00000046 0.00000083 0.00000077 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 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 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 3.43906 3.57698 2.65517 2.38068 2.44214 2.45378 2.77914 2.80389 2.70412 2.64157 2.69951 2.66040 2.83346 2.63089 2.85278 2.64922 2.70166 2.06348 2.68264 2.06627 2.71566 2.67796 2.06869 2.66404 2.06642 2.66365 2.06681 2.08039 2.08037 2.08134 1.77557 2.15358 2.07257 2.05703 1.89272 2.28506 2.10541 1.88870 2.29713 2.09736 1.90808 2.10653 2.26858 1.90729 2.13083 2.24507 2.23544 2.21975 1.82800 2.10080 2.08896 2.09343 2.07062 2.13472 2.07784 2.11002 2.12053 2.05264 2.02656 2.12625 2.13038 2.07347 2.12341 2.08630 2.02774 2.13060 2.12485 2.08065 2.12098 2.08156 2.06730 2.05956 2.15632 1.94465 1.94519 1.80771 1.94794 1.90637 1.90628 0.00352 -3.13793 1.09031 -1.09822 3.13756 -0.00096 3.14050 3.14027 -0.00146 -0.00035 3.14126 3.14040 -0.00117 0.00027 3.14043 -3.14058 -0.00042 -3.14081 0.00001 -0.00014 3.14067 0.00029 -3.14101 -3.14132 0.00057 3.14106 -0.00069 -0.00051 3.14093 -3.14138 -0.00010 0.00182 -3.14008 0.00031 -3.14104 3.14013 -0.00122 3.14117 -0.00012 -0.00075 3.14115 -0.00029 3.14087 -3.14152 -0.00037 -3.14068 0.00078 0.00169 -3.14004 -3.14137 0.00036 -0.00001 -3.14146 -0.00089 3.14056 3.14084 -0.00090 0.00022 -3.14145 -3.14123 0.00029 3.14117 -0.00002 0.00001 -3.14118 -3.14114 0.00005 0.00053 -3.14147 -0.00012 -0.00007 -0.00014 -0.00010 -0.00004 0.00020 0.00005 0.00000 -0.00004 0.00003 -0.00004 0.00004 0.00007 0.00004 0.00009 0.00000 -0.00001 0.00003 -0.00004 0.00001 0.00002 0.00000 0.00000 0.00003 0.00002 0.00003 0.00002 0.00003 0.00003 0.00002 -0.00009 -0.00002 0.00010 -0.00008 0.00002 0.00001 -0.00003 0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00004 0.00002 0.00004 -0.00006 0.00001 0.00001 -0.00002 0.00008 -0.00008 0.00000 0.00015 -0.00014 -0.00002 0.00001 0.00001 -0.00001 0.00005 0.00000 -0.00005 0.00003 -0.00002 0.00000 0.00001 0.00006 -0.00007 0.00001 0.00001 0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 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 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00019 -0.00016 -0.00015 -0.00010 -0.00012 -0.00006 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00011 -0.00004 0.00015 -0.00002 0.00005 0.00002 0.00002 0.00003 0.00010 0.00002 0.00002 0.00007 0.00002 0.00002 0.00002 0.00004 0.00004 0.00001 0.00004 0.00012 -0.00005 -0.00009 0.00001 0.00000 -0.00001 0.00001 -0.00003 0.00003 0.00006 -0.00001 -0.00004 0.00004 -0.00004 0.00001 0.00005 0.00006 -0.00011 0.00002 0.00004 -0.00006 0.00009 -0.00002 -0.00006 0.00011 -0.00011 -0.00001 0.00003 0.00006 -0.00008 -0.00001 0.00001 0.00000 0.00008 -0.00002 -0.00006 0.00004 -0.00007 0.00002 0.00000 0.00009 -0.00009 0.00008 0.00007 0.00002 -0.00007 -0.00005 -0.00004 0.00025 0.00024 0.00039 0.00038 0.00038 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00003 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00003 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00003 0.00001 0.00003 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00027 -0.00029 -0.00024 -0.00009 -0.00004 0.00025 0.00026 0.00000 -0.00016 0.00004 -0.00013 0.00005 0.00017 0.00008 0.00022 -0.00003 -0.00004 0.00005 -0.00014 0.00001 0.00009 -0.00002 -0.00002 0.00002 0.00005 0.00004 0.00004 0.00007 0.00007 0.00004 -0.00020 -0.00028 0.00038 -0.00009 0.00005 0.00007 -0.00012 0.00004 0.00004 -0.00009 0.00001 0.00005 -0.00006 -0.00002 0.00000 0.00002 0.00005 0.00004 -0.00009 0.00013 0.00021 -0.00034 0.00004 0.00003 -0.00007 0.00009 -0.00002 -0.00007 0.00033 -0.00029 -0.00003 0.00004 0.00005 -0.00009 0.00020 0.00009 -0.00028 0.00011 -0.00012 0.00001 0.00004 0.00023 -0.00027 0.00002 0.00011 0.00017 -0.00026 0.00000 -0.00002 -0.00060 -0.00078 -0.00053 -0.00029 -0.00043 -0.00078 -0.00073 -0.00047 -0.00042 0.00005 0.00039 -0.00036 -0.00001 -0.00081 -0.00059 -0.00046 -0.00023 0.00046 0.00036 0.00001 -0.00009 0.00073 0.00042 0.00043 0.00012 -0.00041 -0.00029 -0.00003 0.00009 -0.00222 0.00121 -0.00247 0.00096 0.00021 0.00002 0.00048 0.00030 0.00221 -0.00119 0.00255 -0.00085 -0.00011 0.00007 -0.00049 -0.00030 0.00005 0.00022 0.00014 0.00031 0.00008 0.00003 0.00026 0.00021 -0.00012 -0.00007 -0.00030 -0.00024 -0.00006 0.00001 -0.00018 -0.00010 0.00010 0.00001 -0.00008 -0.00017 -0.00002 0.00007 -0.00009 0.00000 -0.00046 -0.00044 -0.00040 -0.00019 -0.00016 0.00019 0.00024 -0.00001 -0.00017 0.00005 -0.00012 0.00006 0.00028 0.00004 0.00037 -0.00005 0.00001 0.00007 -0.00011 0.00004 0.00019 0.00000 0.00000 0.00009 0.00007 0.00006 0.00006 0.00011 0.00011 0.00006 -0.00016 -0.00016 0.00034 -0.00018 0.00006 0.00007 -0.00013 0.00005 0.00001 -0.00006 0.00006 0.00004 -0.00010 0.00002 -0.00004 0.00002 0.00009 0.00009 -0.00019 0.00016 0.00024 -0.00040 0.00013 0.00001 -0.00014 0.00020 -0.00012 -0.00008 0.00035 -0.00024 -0.00012 0.00003 0.00006 -0.00009 0.00028 0.00007 -0.00034 0.00015 -0.00018 0.00003 0.00004 0.00032 -0.00036 0.00010 0.00018 0.00019 -0.00034 -0.00005 -0.00006 -0.00035 -0.00054 -0.00014 0.00009 -0.00004 -0.00076 -0.00073 -0.00045 -0.00042 0.00005 0.00039 -0.00035 -0.00001 -0.00082 -0.00058 -0.00046 -0.00023 0.00046 0.00034 0.00002 -0.00010 0.00073 0.00042 0.00043 0.00013 -0.00041 -0.00028 -0.00003 0.00009 -0.00220 0.00122 -0.00246 0.00096 0.00020 0.00002 0.00049 0.00030 0.00218 -0.00119 0.00252 -0.00085 -0.00011 0.00007 -0.00049 -0.00030 0.00003 0.00021 0.00015 0.00033 0.00006 0.00003 0.00024 0.00021 -0.00009 -0.00006 -0.00027 -0.00024 -0.00006 0.00002 -0.00018 -0.00011 0.00010 0.00002 -0.00008 -0.00017 -0.00001 0.00007 -0.00009 -0.00001 3.43860 3.57654 2.65477 2.38049 2.44198 2.45397 2.77937 2.80388 2.70396 2.64161 2.69940 2.66046 2.83374 2.63093 2.85314 2.64917 2.70166 2.06355 2.68253 2.06630 2.71585 2.67795 2.06869 2.66413 2.06649 2.66371 2.06687 2.08050 2.08048 2.08140 1.77541 2.15343 2.07291 2.05685 1.89277 2.28513 2.10528 1.88875 2.29714 2.09730 1.90814 2.10657 2.26847 1.90731 2.13079 2.24509 2.23553 2.21984 1.82781 2.10096 2.08920 2.09303 2.07075 2.13473 2.07771 2.11022 2.12041 2.05256 2.02691 2.12601 2.13026 2.07350 2.12347 2.08621 2.02802 2.13066 2.12450 2.08080 2.12080 2.08159 2.06734 2.05989 2.15596 1.94476 1.94538 1.80790 1.94761 1.90632 1.90623 0.00317 -3.13847 1.09017 -1.09813 3.13752 -0.00172 3.13977 3.13981 -0.00188 -0.00030 -3.14153 3.14005 -0.00118 -0.00054 3.13985 -3.14104 -0.00065 -3.14035 0.00034 -0.00013 3.14057 0.00102 -3.14058 -3.14089 0.00069 3.14064 -0.00097 -0.00055 3.14102 3.13961 0.00112 -0.00064 -3.13912 0.00051 -3.14103 3.14062 -0.00092 -3.13983 -0.00131 0.00177 3.14029 -0.00041 3.14094 3.14117 -0.00067 -3.14065 0.00098 0.00184 -3.13971 -3.14130 0.00039 0.00024 -3.14125 -0.00098 3.14050 3.14057 -0.00114 0.00016 -3.14143 -3.14141 0.00018 3.14128 0.00000 -0.00007 -3.14134 -3.14115 0.00012 0.00044 -3.14147 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000201 0.000040 0.002942 0.000594 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.347576e-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 1 1 2 3 4 5 6 7 7 7 8 8 9 9 10 10 12 12 13 13 14 16 16 17 17 18 18 20 20 20 14 20 19 11 6 6 15 8 9 12 10 16 11 13 11 17 14 21 15 22 15 18 23 19 24 19 25 26 27 28 1.8199 1.8929 1.4051 1.2598 1.2923 1.2985 1.4707 1.4838 1.431 1.3979 1.4285 1.4078 1.4994 1.3922 1.5096 1.4019 1.4297 1.0919 1.4196 1.0934 1.4371 1.4171 1.0947 1.4097 1.0935 1.4095 1.0937 1.1009 1.1009 1.1014 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 14 4 4 5 8 8 9 7 7 10 7 7 11 8 8 11 3 3 9 7 7 14 9 9 15 1 1 12 6 6 13 8 8 18 10 10 19 16 16 19 2 2 17 1 1 1 26 26 27 1 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 20 5 15 15 9 12 12 10 16 16 11 13 13 11 17 17 9 10 10 14 21 21 15 22 22 12 15 15 13 14 14 18 23 23 19 24 24 19 25 25 17 18 18 26 27 28 27 28 28 101.7324 123.3912 118.7498 117.859 108.4446 130.9244 120.631 108.2144 131.6157 120.1699 109.3249 120.6952 129.9799 109.2795 122.0875 128.633 128.0813 127.1822 104.7366 120.3668 119.6885 119.9446 118.6377 122.3106 119.0516 120.8952 121.4974 117.6074 116.1131 121.825 122.0619 118.8011 121.6627 119.5361 116.181 122.0742 121.7448 119.2124 121.5233 119.2643 118.4476 118.0043 123.5481 111.4204 111.4514 103.5739 111.6089 109.2272 109.2219 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 20 20 14 14 14 4 4 5 5 9 9 12 12 8 8 12 12 8 8 9 9 7 7 16 16 7 7 10 10 7 7 13 13 7 7 11 11 8 8 17 17 8 8 11 11 7 7 21 21 9 9 22 22 1 1 12 12 8 8 23 23 10 10 24 24 16 16 25 1 1 1 1 1 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 14 14 20 20 20 15 15 15 15 8 8 8 8 9 9 9 9 12 12 12 12 10 10 10 10 16 16 16 16 11 11 11 11 13 13 13 13 11 11 11 11 17 17 17 17 14 14 14 14 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 19 19 19 12 15 26 27 28 13 14 13 14 10 16 10 16 11 13 11 13 14 21 14 21 11 17 11 17 18 23 18 23 3 10 3 10 15 22 15 22 3 9 3 9 19 24 19 24 1 15 1 15 6 14 6 14 6 13 6 13 19 25 19 25 2 18 2 18 2 17 2 0.202 -179.7901 62.47 -62.9234 179.769 -0.055 179.9372 179.9241 -0.0837 -0.0201 -180.0188 179.9316 -0.0671 0.0157 179.9334 -179.9419 -0.0242 -179.955 0.0004 -0.0082 179.9472 0.0165 -179.9664 -179.9846 0.0325 179.9692 -0.0395 -0.0294 179.9619 180.012 -0.0056 0.1043 -179.9133 0.0177 -179.9686 179.9164 -0.0699 -180.0244 -0.007 -0.0429 179.9745 -0.0167 179.9584 180.0039 -0.021 -179.9479 0.0445 0.0968 -179.9108 -179.9871 0.0208 -0.0003 -179.9925 -0.0509 179.9408 179.9567 -0.0515 0.0124 -179.992 -179.9791 0.0165 179.976 -0.0009 0.0008 -179.9761 -179.9741 0.0029 0.0302 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 281.2181031999998 AuxInfo=1/0/N:20,18,16,17,13,12,19,8,7,10,9,15,14,11,2,6,3,4,5,1/E:(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1/rA:28SFO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;s4s5;;s7;s7;s8;s3s9s10;s7;s9;s1s12;s6s13s14;s8;s10;s16;s2s17s18;s1;s12;s13;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.449235 0.000000 6.913121 5.415956 0.000000 4.010926 10.109845 5.534650 0.000000 2.144424 10.366432 6.691934 2.175476 0.000000 2.806135 9.609421 5.559227 1.216067 1.243699 0.000000 4.049916 5.534610 3.565054 4.980712 4.848156 4.221493 0.000000 5.396115 4.081272 3.562463 6.364322 6.323894 5.676732 1.476647 0.000000 4.528764 5.944658 2.431813 4.168834 4.663166 3.727340 1.441028 2.363977 0.000000 6.398185 3.577528 2.438056 6.535353 6.949518 6.091920 2.358881 1.429868 2.380976 0.000000 6.013156 4.953096 1.200475 5.319313 6.103696 5.084702 2.400600 2.403988 1.497464 1.516064 0.000000 2.811467 6.638345 4.823757 4.761010 4.043367 3.752011 1.378932 2.591987 2.459681 3.709745 3.711835 0.000000 4.009175 7.307677 3.114105 2.802301 3.582016 2.497323 2.451897 3.671085 1.373470 3.733291 2.594855 2.870852 0.000000 1.743048 7.904930 5.201101 3.560584 2.630776 2.445313 2.393373 3.823759 2.794348 4.701090 4.272101 1.412592 2.473879 0.000000 2.653763 8.180171 4.503182 2.319806 2.278519 1.452503 2.770262 4.224521 2.384916 4.698560 3.833011 2.447612 1.419051 1.411059 0.000000 6.009975 3.623317 4.822359 7.581766 7.274499 6.784551 2.601141 1.385106 3.723304 2.447936 3.720606 3.272401 4.981478 4.662225 5.344623 0.000000 7.722132 2.350901 3.111147 7.853057 8.326481 7.457273 3.672636 2.451382 3.733759 1.376980 2.611513 4.973992 5.060135 6.048946 6.073132 2.862931 0.000000 7.417471 2.341213 5.204529 8.768423 8.621284 8.055525 3.834032 2.404135 4.715505 2.793974 4.290992 4.660689 6.057984 6.031520 6.604058 1.409920 2.475526 0.000000 8.123788 1.332468 4.491662 8.851342 9.041748 8.307695 4.204203 2.748846 4.683303 2.367212 3.834878 5.312325 6.055137 6.572464 6.870793 2.413956 1.414108 1.391843 0.000000 1.806929 9.270104 7.805402 5.782978 3.940826 4.568172 4.437835 5.467492 5.378862 6.727574 6.744328 3.061002 5.268572 2.795632 4.103356 5.657663 7.916534 7.035173 8.001298 0.000000 3.027415 6.687537 5.715897 5.712897 4.695977 4.626311 2.152225 2.901857 3.452170 4.236228 4.551145 1.088429 3.959256 2.182211 3.439306 3.100974 5.351543 4.502789 5.407115 2.598271 0.000000 4.837071 7.853031 3.003713 2.531885 3.956578 2.731524 3.463490 4.532825 2.170189 4.305515 2.920724 3.967596 1.096974 3.461659 2.186844 5.892340 5.526362 6.856409 6.672520 6.245136 5.056024 0.000000 5.614456 4.506439 5.722832 7.762493 7.143969 6.837010 2.921391 2.162685 4.262254 3.444766 4.565311 3.114461 5.372062 4.519550 5.454225 1.089431 3.952356 2.169875 3.402921 4.967883 2.588986 6.376502 0.000000 8.547020 2.624763 2.981986 8.232351 8.949009 7.984411 4.520573 3.452319 4.286532 2.163754 2.919600 5.872748 5.508472 6.832709 6.671290 3.955122 1.092240 3.463788 2.197810 8.876255 6.346314 5.779252 5.044533 0.000000 8.063471 2.601062 6.289827 9.729231 9.433261 8.954568 4.754385 3.395433 5.746236 3.885079 5.381148 5.405929 7.066489 6.810595 7.511983 2.171346 3.459663 1.091248 2.166924 7.460899 5.059215 7.903168 2.498518 4.359339 0.000000 2.448573 8.856252 7.747894 6.213216 4.511732 5.014391 4.317476 5.198980 5.371396 6.500557 6.651075 3.014512 5.423398 3.052497 4.391317 5.264508 7.623758 6.602978 7.618268 1.093385 2.392611 6.436265 4.525262 8.609599 6.973268 0.000000 2.448564 8.856214 7.747918 6.213328 4.511775 5.014459 4.317494 5.198970 5.371439 6.500553 6.651093 3.014514 5.423458 3.052520 4.391377 5.264470 7.623740 6.602936 7.618236 1.093369 2.392585 6.436347 4.525214 8.609582 6.973219 1.784415 0.000000 2.368600 10.328007 8.852809 6.342122 4.306838 5.155077 5.529970 6.564007 6.421341 7.826952 7.813877 4.151397 6.200379 3.740363 4.941168 6.707168 9.014063 8.067186 9.072065 1.099737 3.682710 7.121431 5.960541 9.975977 8.434125 1.767569 1.767567 0.000000 0.6698227 0.1708746 0.1362615 -14.22312 -10.02070 -10.01230 -9.98435 -9.98300 -9.96081 -9.95374 -9.95037 -9.95016 -9.94836 -9.94651 -9.94508 -9.94440 -9.94098 -9.91838 -7.72809 -5.75082 -5.74441 -5.73847 -1.17430 -1.16507 -1.00956 -1.00830 -0.85977 -0.83538 -0.79258 -0.77214 -0.73972 -0.72210 -0.71593 -0.66014 -0.65572 -0.61530 -0.58795 -0.57439 -0.56175 -0.54019 -0.51533 -0.50809 -0.49234 -0.48942 -0.47545 -0.45786 -0.44575 -0.44008 -0.43995 -0.43471 -0.42987 -0.41839 -0.41123 -0.40543 -0.40404 -0.38250 -0.37137 -0.37087 -0.36557 -0.35260 -0.34779 -0.33685 -0.32577 -0.30643 -0.29123 -0.27866 -0.27268 -0.26279 -0.23718 -0.23115 -0.22209 -0.22076 -0.13734 -0.12769 -0.08298 -0.06473 -0.02772 -0.00596 0.02226 0.03535 0.05202 0.07628 0.08552 0.08977 0.09406 0.10213 0.10495 0.11539 0.12058 0.13876 0.14198 0.15024 0.15041 0.15432 0.17306 0.17888 0.19751 0.20929 0.21377 0.21839 0.22522 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82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 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 0.74119 1.22709 0.98088 1.00406 1.11371 0.84057 1.79669 1.78969 1.80690 0.21093 0.21165 0.20950 0.68084 0.59546 0.80650 0.44911 0.29231 0.83143 1.13092 0.86135 1.02527 0.90391 1.12339 1.43486 1.38874 0.30704 0.48716 0.49238 1.13245 0.85918 0.97686 0.83918 1.34089 1.10588 0.95713 0.37968 0.18532 0.32476 1.13259 0.85893 0.98209 0.90525 1.34932 0.94355 1.05917 0.41223 0.17985 0.35095 1.13266 0.85881 0.98249 0.93111 1.16167 1.10517 1.07826 0.33738 0.22177 0.38540 1.15945 0.83054 0.89422 0.57132 1.01960 0.97117 1.00451 0.18424 0.04860 0.29475 1.17435 0.81361 0.75689 0.46777 0.92875 0.93118 0.74811 -0.10812 -0.24262 0.20023 1.17428 0.81371 0.75181 0.44311 0.90967 0.93277 0.79016 -0.11925 -0.19193 0.21176 1.17427 0.81369 0.74689 0.47033 0.92744 0.90579 0.80593 -0.04168 -0.28242 0.23503 1.17433 0.81367 0.75184 0.46934 0.93295 0.90974 0.77557 -0.07965 -0.19715 0.22298 1.17451 0.81362 0.79077 0.29060 0.93023 0.88663 0.70382 0.41898 0.11051 0.15948 1.17424 0.81391 0.74220 0.55915 0.90232 0.95835 0.79941 -0.02118 0.16167 0.22814 1.17435 0.81389 0.75282 0.61338 0.92720 0.97138 0.72680 0.21861 0.21562 0.18368 1.17432 0.81382 0.74053 0.74338 0.92753 0.91482 0.78264 0.11824 0.07360 0.27347 1.17425 0.81390 0.75724 0.34355 0.80936 0.91910 0.88637 -0.06535 -0.39620 0.20179 1.17433 0.81400 0.75111 0.54683 0.92269 0.95056 0.76059 0.06491 0.13302 0.22724 1.17429 0.81398 0.74802 0.60776 0.94060 0.94066 0.76904 0.15652 0.22444 0.21664 1.17433 0.81410 0.75122 0.54349 0.93082 0.92839 0.78000 0.10280 0.13764 0.24196 1.17444 0.81394 0.78577 0.27249 0.70660 0.98052 0.83543 0.01891 -0.13006 0.18137 1.17415 0.81429 0.72140 0.80374 0.94445 0.86741 0.94567 0.24496 0.16165 0.24389 0.51574 0.21383 0.50219 0.17505 0.51741 0.22926 0.50625 0.18676 0.50977 0.22440 0.50990 0.23231 0.50990 0.23230 0.50463 0.21881 3.0667 6.3097 -0.6203 7.0429 -146.2464 -116.9630 -120.7124 -5.5832 -0.4089 -1.0747 -18.2725 11.0110 7.2615 -5.5832 -0.4089 -1.0747 191.5668 44.9333 34.9018 33.7870 41.5899 10.0445 27.3514 -18.2544 -0.2725 1.6912 -7934.9053 -2021.3871 -171.9415 -72.5306 -149.9887 90.7659 107.2877 -132.8623 116.9151 -1406.5524 -1173.5196 -364.4260 18.5871 -35.6101 47.9042 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 0 281.2181031999998 AuxInfo=1/0/N:20,18,16,17,13,12,19,8,7,10,9,15,14,11,2,6,3,4,5,1/E:(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1/rA:28SFO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;s4s5;;s7;s7;s8;s3s9s10;s7;s9;s1s12;s6s13s14;s8;s10;s16;s2s17s18;s1;s12;s13;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.599751 0.000000 7.114226 5.508654 0.000000 4.469325 10.136682 5.382075 0.000000 2.638222 10.656636 6.778772 2.281059 0.000000 3.177793 9.739487 5.541568 1.292327 1.298486 0.000000 4.133997 5.646454 3.612079 4.991872 5.044000 4.272552 0.000000 5.454778 4.188160 3.613110 6.356469 6.527756 5.728393 1.483756 0.000000 4.669516 6.045124 2.483028 4.112942 4.787891 3.733563 1.430961 2.364887 0.000000 6.490477 3.673472 2.482902 6.463262 7.105161 6.108048 2.359503 1.428521 2.383013 0.000000 6.147753 5.034854 1.259799 5.209547 6.208863 5.072097 2.390798 2.396604 1.499403 1.509625 0.000000 2.833324 6.777912 4.880949 4.831179 4.261142 3.820821 1.397858 2.621611 2.457635 3.731310 3.717363 0.000000 4.178236 7.426640 3.171831 2.720764 3.629270 2.452729 2.453529 3.688111 1.392208 3.755196 2.620867 2.853866 0.000000 1.819872 8.074963 5.302279 3.696524 2.836179 2.541048 2.453262 3.886904 2.849683 4.764670 4.330128 1.429655 2.499252 0.000000 2.847781 8.323327 4.567366 2.379333 2.373525 1.470656 2.803081 4.265814 2.418245 4.736969 3.866852 2.452190 1.419592 1.437067 0.000000 6.046593 3.709464 4.885800 7.627706 7.536513 6.882458 2.637816 1.407825 3.748774 2.458470 3.731104 3.334423 5.022819 4.746905 5.413157 0.000000 7.829854 2.418403 3.147565 7.784990 8.505609 7.492272 3.701228 2.476628 3.759038 1.401906 2.624292 5.025640 5.104688 6.138896 6.135644 2.880907 0.000000 7.462798 2.412638 5.257018 8.786135 8.875258 8.142993 3.871582 2.431562 4.741547 2.808483 4.300837 4.726945 6.101796 6.121946 6.674443 1.417113 2.484048 0.000000 8.206779 1.405056 4.527817 8.820450 9.262882 8.369927 4.243135 2.783289 4.710254 2.386773 3.843763 5.379977 6.100817 6.669968 6.941048 2.438186 1.409749 1.409543 0.000000 1.892856 9.184331 7.859762 6.240977 4.530599 4.956265 4.383535 5.339866 5.391747 6.632154 6.719822 3.004895 5.357782 2.880237 4.267724 5.478135 7.816463 6.852737 7.862148 0.000000 2.973554 6.815442 5.768494 5.817227 4.951473 4.721101 2.158318 2.915740 3.445132 4.245356 4.547571 1.091944 3.945676 2.189691 3.449615 3.146591 5.391034 4.557678 5.465321 2.428933 0.000000 5.019684 7.965276 3.050135 2.336311 3.916658 2.623330 3.459878 4.545995 2.182005 4.325846 2.948630 3.946928 1.093421 3.476727 2.172168 5.929249 5.567737 6.895654 6.712593 6.356810 5.038828 0.000000 5.629955 4.586259 5.799310 7.866069 7.449973 6.973406 2.973168 2.190504 4.300710 3.462219 4.586527 3.195086 5.425303 4.613806 5.538212 1.094704 3.975512 2.176259 3.429091 4.762574 2.657024 6.424839 0.000000 8.669529 2.671906 3.003032 8.126300 9.096911 7.997317 4.545403 3.475875 4.310571 2.188419 2.935971 5.919332 5.551950 6.919779 6.728808 3.974371 1.093503 3.474124 2.192097 8.793446 6.382557 5.821369 5.068927 0.000000 8.115929 2.619624 6.340243 9.780429 9.728395 9.073579 4.811489 3.435907 5.784412 3.901394 5.394365 5.500248 7.123982 6.924259 7.603221 2.196620 3.456735 1.093711 2.165695 7.282180 5.149323 7.952956 2.528694 4.353286 0.000000 2.513354 8.721663 7.722979 6.570443 5.029628 5.320950 4.212613 5.021240 5.315706 6.342689 6.553170 2.935579 5.440122 3.104714 4.491756 5.047681 7.462314 6.383305 7.430063 1.100896 2.229140 6.467990 4.296992 8.459752 6.768854 0.000000 2.513764 8.725004 7.730776 6.576715 5.032267 5.326103 4.218570 5.026220 5.323010 6.348650 6.560392 2.939965 5.447359 3.109304 4.497704 5.050643 7.467626 6.385911 7.433934 1.100885 2.229538 6.475531 4.298430 8.465451 6.770164 1.821147 0.000000 2.403035 10.222981 8.923015 6.871462 4.924169 5.580497 5.479188 6.434607 6.445522 7.733387 7.800828 4.093551 6.306361 3.807118 5.113860 6.513603 8.910602 7.864550 8.919532 1.101398 3.519749 7.258759 5.733905 9.892873 8.226018 1.795454 1.795386 0.000000 0.6074542 0.1692187 0.1324660 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= 214 214 214 214 214 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 51164 LenC2= 8438 LenP2D= 27431. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 1.93D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 214 214 214 214 214 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1314.86047148943 -1314.23869279834 0.621778691092 -1313.15646704286 1.082225755480 -1315.10396434941 -1.947497306557 -1315.23991140458 -0.135947055167 -1315.27438240035 -0.034470995767 -1315.28774281679 -0.013360416445 -1315.29429638627 -0.006553569473 -1315.29623947332 -0.001943087054 -1315.29636283422 -0.000123360894 -1315.29638336411 -0.000020529898 -1315.29639228441 -0.000008920294 -1315.29639532439 -0.000003039983 -1315.29639615312 -0.000000828732 -1315.29634680170 0.000049351419 -1315.29634712836 -0.000000326659 -1315.29634698598 0.000000142384 -1315.29634714299 -0.000000157014 -1315.29634716515 -0.000000022161 -1315.29634716612 -0.000000000970 -1315.29634716622 -0.000000000093 -1315.29634716621 0.000000000010 -1315.29634716622 -0.000000000016 -1315.29634717 23 1.311755412170e+03 -6.231130141489e+03 2.034005215363e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399622. IVT= 171822 IEndB= 171822 NGot= 402653184 MDV= 84948763 LenX= 84948763 LenY= 84898146 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.20654903e+00 2.48243789e+00 -2.44057533e-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 16 9 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.029607814 0.046388513 -0.006251813 0.057713936 -0.002391842 0.002168947 0.013392720 -0.087922333 0.010486300 -0.016943394 -0.099115667 0.010756360 -0.069359171 0.016849509 -0.004212919 0.060940151 0.017280915 0.000019043 0.011241004 -0.012717653 0.001811662 -0.009290275 -0.014121193 0.001343793 0.010997187 0.010921151 -0.000923773 -0.017808635 0.004174702 -0.001054499 -0.009310716 0.082718425 -0.009776559 -0.001443398 0.007477090 -0.000895933 -0.019487583 -0.008579006 0.000336723 0.000775186 -0.002941921 0.000405757 0.016303121 -0.011711220 0.001841479 0.002904430 0.010297815 -0.001084330 0.011218530 -0.000310570 0.000395371 -0.005892916 0.012068715 -0.001549724 -0.036742230 -0.009201137 -0.000182244 0.020222610 0.030174872 -0.002786762 -0.000540898 0.003296066 -0.000370033 -0.000137160 0.001691750 -0.000172440 -0.000935344 0.003573500 -0.000460279 0.002036697 -0.000198156 0.000109552 0.003714069 -0.000602542 0.000188902 0.004676059 0.002074638 -0.005522281 0.004329952 0.003301542 0.005193806 -0.002966118 -0.002475963 0.000185895 0.099115667 0.023464623 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1315.34827865039 -1315.34860726838 -0.000328617986 -1315.34859417207 0.000013096309 -1315.34860846055 -0.000014288477 -1315.34860924951 -0.000000788962 -1315.34868514632 -0.000075896813 -1315.34868518611 -0.000000039790 -1315.34868515445 0.000000031663 -1315.34868546867 -0.000000314221 -1315.34868554394 -0.000000075267 -1315.34868555769 -0.000000013747 -1315.34868555777 -0.000000000083 -1315.34868555788 -0.000000000109 -1315.34868555783 0.000000000047 -1315.34868556 14 1.310128479599e+03 -6.161173634370e+03 2.000081696988e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399622. IVT= 171822 IEndB= 171822 NGot= 402653184 MDV= 84948763 LenX= 84948763 LenY= 84898146 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 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 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 -88.136126 -24.299526 -18.805801 -18.801758 -18.784498 -14.214788 -10.024379 -10.016542 -9.998340 -9.994694 -9.967251 -9.960136 -9.957277 -9.956696 -9.955984 -9.955389 -9.953676 -9.952862 -9.948345 -9.947836 -7.735753 -5.758901 -5.753264 -5.745906 -1.129176 -1.112619 -0.975960 -0.957011 -0.857081 -0.830158 -0.788303 -0.766865 -0.737722 -0.721564 -0.712648 -0.661400 -0.654952 -0.616916 -0.591458 -0.577119 -0.559127 -0.538021 -0.504063 -0.488726 -0.486628 -0.473963 -0.470658 -0.453151 -0.442482 -0.437653 -0.434295 -0.429844 -0.425334 -0.417232 -0.407462 -0.406868 -0.403166 -0.386016 -0.375181 -0.364943 -0.363466 -0.349318 -0.348069 -0.337221 -0.322064 -0.302799 -0.288873 -0.273638 -0.269742 -0.260428 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0.95309 0.79181 -0.07299 0.16552 0.24122 1.17436 0.81387 0.75432 0.62771 0.91966 0.97633 0.71992 0.20946 0.21744 0.18521 1.17445 0.81387 0.73749 0.75442 0.90037 0.88925 0.76698 0.14526 0.05330 0.26233 1.17433 0.81393 0.75837 0.38222 0.80704 0.90233 0.87346 -0.09883 -0.37668 0.20662 1.17436 0.81403 0.75097 0.55639 0.91368 0.94341 0.75903 0.07308 0.13396 0.23142 1.17432 0.81399 0.74964 0.60752 0.92930 0.94378 0.76193 0.15569 0.21163 0.21384 1.17437 0.81411 0.75325 0.55035 0.92616 0.92449 0.77002 0.08780 0.12773 0.24009 1.17454 0.81395 0.78235 0.32527 0.68016 0.97015 0.82950 0.01299 -0.13229 0.19071 1.17426 0.81432 0.72163 0.82583 0.93003 0.82065 0.94934 0.22493 0.18657 0.24075 0.51565 0.22003 0.50106 0.16728 0.51447 0.23451 0.50461 0.18550 0.50808 0.22699 0.50641 0.22606 0.50644 0.22618 0.50431 0.21973 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 S F O O O N C C C C C C C C C C C C C C H H H H H H H H 0.361359 -0.188627 -0.137802 -0.203025 -0.199203 0.003299 0.282768 0.284959 0.265586 0.223492 -0.288209 -0.282519 -0.598286 -0.497724 0.557213 -0.350330 -0.561639 -0.368353 0.352665 -0.888319 0.264321 0.331659 0.251021 0.309890 0.264926 0.267537 0.267382 0.275958 0.00000 1.15343863e+00 3.03995039e+00 -3.10347236e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.9317 7.7268 -0.7888 8.3018 -151.5539 -115.3062 -121.4445 -8.9713 -0.1171 -1.5871 -22.1190 14.1286 7.9904 -8.9713 -0.1171 -1.5871 197.4588 72.6316 34.8375 31.5977 53.6074 8.7196 31.0410 -16.6970 -3.3537 3.0217 -8218.5973 -2147.9441 -174.8387 -168.6899 -144.8349 -12.6584 105.7377 -129.9449 124.3058 -1442.4288 -1194.4504 -392.1322 16.8548 -26.3950 33.0158 0 -1315.3486856 7.785E-9 7.298E-5 -16.4449454,10.5042972,5.9406482,-6.6699122,-0.0870281,-1.1799516 C01 [X(C14H8F1N1O3S1)] 1.1534386 3.0399504 -0.3103472 @ 0.000060172 -0.000061682 0.000003594 -0.000143364 -0.000018210 -0.000003518 -0.000020802 0.000104627 0.000020174 -0.000049223 0.000041170 -0.000020805 -0.000144462 0.000142603 -0.000027376 0.000129400 -0.000157367 0.000057039 0.000042278 -0.000060596 0.000003639 -0.000008756 -0.000071029 0.000007232 -0.000033338 0.000137302 0.000018907 0.000030471 0.000099558 0.000023531 0.000023495 -0.000254106 -0.000064181 0.000023657 -0.000075905 0.000010029 -0.000002705 0.000066848 -0.000002214 -0.000072273 0.000205943 -0.000035339 0.000055064 -0.000119332 0.000006883 0.000018304 0.000031498 -0.000005269 -0.000108998 0.000039006 -0.000005371 -0.000074439 -0.000032135 0.000000240 0.000286794 -0.000003427 0.000009657 -0.000069163 -0.000099097 0.000011778 -0.000040698 0.000039782 -0.000002831 -0.000015484 -0.000004470 0.000000768 0.000010047 0.000004577 -0.000000247 0.000031353 -0.000008698 0.000003258 0.000004081 0.000017491 -0.000002173 0.000035229 0.000008447 -0.000016542 0.000039883 0.000012076 0.000012803 -0.000006522 0.000015128 -0.000003666 281.2181031999998 AuxInfo=1/0/N:20,18,16,17,13,12,19,8,7,10,9,15,14,11,2,6,3,4,5,1/E:(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1/rA:28SFO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;s4s5;;s7;s7;s8;s3s9s10;s7;s9;s1s12;s6s13s14;s8;s10;s16;s2s17s18;s1;s12;s13;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2074 CBGUSER 000269086 EM64L-G09RevD.01 28-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C14H8FNO3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 281.2181031999998 0 1 AuxInfo=1/0/N:20,18,16,17,13,12,19,8,7,10,9,15,14,11,2,6,3,4,5,1/E:(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1/rA:28SFO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;s4s5;;s7;s7;s8;s3s9s10;s7;s9;s1s12;s6s13s14;s8;s10;s16;s2s17s18;s1;s12;s13;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25424.inp" -scrdir="/scratch/" chk=000269086-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 000269086 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 32 19 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 18.9984033 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000276 0.000073 0.011171 0.003250 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.136845e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1535.6147942277 224 524 224 74 74 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 28 28 28 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 0 281.2181031999998 AuxInfo=1/0/N:20,18,16,17,13,12,19,8,7,10,9,15,14,11,2,6,3,4,5,1/E:(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1/rA:28SFO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;s4s5;;s7;s7;s8;s3s9s10;s7;s9;s1s12;s6s13s14;s8;s10;s16;s2s17s18;s1;s12;s13;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.599750 0.000000 7.114226 5.508653 0.000000 4.469325 10.136682 5.382076 0.000000 2.638222 10.656635 6.778773 2.281059 0.000000 3.177793 9.739486 5.541568 1.292326 1.298487 0.000000 4.133997 5.646453 3.612078 4.991872 5.044001 4.272552 0.000000 5.454777 4.188160 3.613111 6.356468 6.527755 5.728392 1.483756 0.000000 4.669515 6.045123 2.483029 4.112942 4.787891 3.733562 1.430961 2.364887 0.000000 6.490477 3.673472 2.482902 6.463262 7.105161 6.108048 2.359503 1.428521 2.383014 0.000000 6.147753 5.034853 1.259800 5.209547 6.208863 5.072097 2.390798 2.396604 1.499403 1.509625 0.000000 2.833323 6.777912 4.880950 4.831178 4.261142 3.820820 1.397859 2.621611 2.457635 3.731310 3.717364 0.000000 4.178236 7.426640 3.171832 2.720764 3.629270 2.452729 2.453530 3.688111 1.392208 3.755197 2.620867 2.853867 0.000000 1.819872 8.074963 5.302280 3.696524 2.836179 2.541047 2.453262 3.886904 2.849683 4.764671 4.330129 1.429654 2.499252 0.000000 2.847780 8.323327 4.567367 2.379333 2.373526 1.470656 2.803081 4.265813 2.418245 4.736969 3.866852 2.452189 1.419592 1.437067 0.000000 6.046592 3.709464 4.885801 7.627706 7.536513 6.882457 2.637816 1.407826 3.748774 2.458470 3.731104 3.334423 5.022820 4.746905 5.413157 0.000000 7.829853 2.418403 3.147565 7.784990 8.505609 7.492272 3.701227 2.476628 3.759038 1.401906 2.624292 5.025641 5.104688 6.138896 6.135643 2.880908 0.000000 7.462797 2.412638 5.257018 8.786134 8.875258 8.142992 3.871582 2.431562 4.741546 2.808483 4.300836 4.726945 6.101795 6.121946 6.674442 1.417113 2.484047 0.000000 8.206779 1.405055 4.527817 8.820451 9.262882 8.369927 4.243134 2.783290 4.710255 2.386773 3.843763 5.379978 6.100818 6.669969 6.941048 2.438187 1.409749 1.409543 0.000000 1.892857 9.184331 7.859763 6.240977 4.530599 4.956265 4.383536 5.339866 5.391747 6.632154 6.719823 3.004895 5.357783 2.880237 4.267725 5.478135 7.816463 6.852736 7.862149 0.000000 2.973554 6.815442 5.768495 5.817227 4.951473 4.721101 2.158319 2.915740 3.445133 4.245356 4.547571 1.091945 3.945677 2.189691 3.449616 3.146591 5.391034 4.557677 5.465321 2.428933 0.000000 5.019684 7.965275 3.050135 2.336311 3.916658 2.623330 3.459877 4.545995 2.182005 4.325846 2.948630 3.946928 1.093421 3.476727 2.172168 5.929249 5.567736 6.895653 6.712594 6.356810 5.038828 0.000000 5.629955 4.586259 5.799310 7.866069 7.449973 6.973405 2.973168 2.190504 4.300710 3.462219 4.586527 3.195086 5.425302 4.613806 5.538212 1.094704 3.975512 2.176258 3.429091 4.762574 2.657024 6.424839 0.000000 8.669528 2.671906 3.003032 8.126300 9.096911 7.997317 4.545402 3.475875 4.310571 2.188419 2.935971 5.919333 5.551950 6.919780 6.728808 3.974372 1.093504 3.474124 2.192097 8.793447 6.382557 5.821369 5.068927 0.000000 8.115928 2.619624 6.340243 9.780429 9.728395 9.073578 4.811488 3.435907 5.784412 3.901394 5.394365 5.500248 7.123982 6.924259 7.603221 2.196620 3.456735 1.093711 2.165695 7.282179 5.149323 7.952956 2.528693 4.353286 0.000000 2.513354 8.721663 7.722979 6.570443 5.029628 5.320950 4.212613 5.021240 5.315706 6.342689 6.553171 2.935578 5.440122 3.104713 4.491756 5.047681 7.462314 6.383305 7.430063 1.100896 2.229140 6.467989 4.296992 8.459752 6.768854 0.000000 2.513763 8.725003 7.730776 6.576714 5.032266 5.326102 4.218571 5.026219 5.323010 6.348650 6.560392 2.939964 5.447359 3.109303 4.497703 5.050642 7.467625 6.385911 7.433934 1.100885 2.229538 6.475530 4.298430 8.465451 6.770163 1.821146 0.000000 2.403035 10.222980 8.923016 6.871461 4.924169 5.580497 5.479188 6.434606 6.445522 7.733387 7.800828 4.093551 6.306361 3.807118 5.113860 6.513602 8.910601 7.864549 8.919532 1.101398 3.519749 7.258759 5.733905 9.892873 8.226017 1.795454 1.795386 0.000000 C14H8FNO3S 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 0 281.2181031999998 AuxInfo=1/0/N:20,18,16,17,13,12,19,8,7,10,9,15,14,11,2,6,3,4,5,1/E:(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1/rA:28SFO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;s4s5;;s7;s7;s8;s3s9s10;s7;s9;s1s12;s6s13s14;s8;s10;s16;s2s17s18;s1;s12;s13;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6074542 0.1692187 0.1324660 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= 51164 LenC2= 8438 LenP2D= 27431. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 1.93D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 212 213 214 214 214 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1314.89256924889 -1314.15948554846 0.733083700427 -1313.05292905305 1.106556495406 -1315.09167906051 -2.038750007459 -1315.27875636685 -0.187077306337 -1315.30802380113 -0.029267434279 -1315.32490035194 -0.016876550808 -1315.34523383743 -0.020333485490 -1315.34840963922 -0.003175801790 -1315.34862575769 -0.000216118478 -1315.34866915641 -0.000043398717 -1315.34867448310 -0.000005326687 -1315.34866443507 0.000010048026 -1315.34866453972 -0.000000104652 -1315.34866439860 0.000000141128 -1315.34866471676 -0.000000318162 -1315.34866482421 -0.000000107454 -1315.34866484400 -0.000000019786 -1315.34866484431 -0.000000000313 -1315.34866484442 -0.000000000108 -1315.34866484446 -0.000000000037 -1315.34866484442 0.000000000036 -1315.34866484 22 1.310128559022e+03 -6.161173833806e+03 2.000081815711e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=323399986. IVT= 172186 IEndB= 172186 NGot= 402653184 MDV= 84948399 LenX= 84948399 LenY= 84897782 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= 25200 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 402652676 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=323236391. 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.28D-14 1.15D-09 XBig12= 1.51D+03 2.48D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.28D-14 1.15D-09 XBig12= 4.55D+02 4.15D+00. 84 vectors produced by pass 2 Test12= 1.28D-14 1.15D-09 XBig12= 2.71D+00 1.96D-01. 84 vectors produced by pass 3 Test12= 1.28D-14 1.15D-09 XBig12= 3.07D-03 5.73D-03. 80 vectors produced by pass 4 Test12= 1.28D-14 1.15D-09 XBig12= 1.02D-06 1.11D-04. 25 vectors produced by pass 5 Test12= 1.28D-14 1.15D-09 XBig12= 1.55D-10 1.99D-06. 2 vectors produced by pass 6 Test12= 1.28D-14 1.15D-09 XBig12= 3.52D-14 1.71D-08. 1 vectors produced by pass 7 Test12= 1.28D-14 1.15D-09 XBig12= 2.59D-16 1.55D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 444 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 223.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 352.955 6.554 246.459 -0.030 -0.023 71.800 781.807 54.732 671.296 -0.270 -0.288 109.729 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1960.800S 2018-02-28T19:38:21.000+01:00 -88.13612 -24.29952 -18.80580 -18.80176 -18.78449 -14.21479 -10.02438 -10.01654 -9.99834 -9.99469 -9.96725 -9.96013 -9.95727 -9.95670 -9.95598 -9.95539 -9.95367 -9.95286 -9.94834 -9.94784 -7.73575 -5.75890 -5.75326 -5.74590 -1.12917 -1.11262 -0.97596 -0.95701 -0.85708 -0.83016 -0.78830 -0.76687 -0.73772 -0.72156 -0.71265 -0.66140 -0.65495 -0.61692 -0.59146 -0.57712 -0.55913 -0.53802 -0.50406 -0.48873 -0.48663 -0.47396 -0.47066 -0.45315 -0.44248 -0.43765 -0.43430 -0.42984 -0.42533 -0.41723 -0.40746 -0.40687 -0.40316 -0.38601 -0.37518 -0.36494 -0.36346 -0.34932 -0.34807 -0.33722 -0.32206 -0.30280 -0.28887 -0.27363 -0.26974 -0.26043 -0.24285 -0.23993 -0.23116 -0.22839 -0.15011 -0.13898 -0.09288 -0.07272 -0.03530 -0.01901 -0.01686 -0.01065 0.02340 0.05668 0.07082 0.07549 0.07848 0.09240 0.09349 0.11205 0.11422 0.12774 0.13069 0.13340 0.13760 0.14994 0.15199 0.16439 0.17493 0.19935 0.20332 0.20993 0.21345 0.22676 0.22851 0.23362 0.24232 0.25067 0.25342 0.25777 0.26585 0.26863 0.28395 0.28918 0.29115 0.30343 0.30760 0.31483 0.31567 0.32516 0.33904 0.34570 0.34749 0.35414 0.35452 0.36245 0.36740 0.37550 0.37723 0.38274 0.39708 0.40607 0.42292 0.42347 0.42641 0.44334 0.44412 0.45778 0.48601 0.49291 0.50192 0.50675 0.51345 0.51365 0.52086 0.53747 0.55315 0.56715 0.57999 0.58038 0.59169 0.59877 0.61622 0.63781 0.65011 0.68341 0.68578 0.69768 0.71314 0.73261 0.74014 0.76411 0.77182 0.78940 0.80782 0.82343 0.84325 0.86074 0.86968 0.87594 0.88892 0.91176 0.92042 0.93278 0.94120 0.96533 0.99840 1.00400 1.03202 1.04319 1.05043 1.06592 1.07401 1.09718 1.11839 1.12113 1.14221 1.15766 1.18784 1.19936 1.23464 1.27209 1.33956 1.35714 1.37912 1.42293 1.56171 1.68782 1.76406 1.91160 5.08722 5.12882 5.24944 7.44302 22.19481 22.38906 22.46476 22.51847 22.52950 22.56669 22.58090 22.60400 22.64488 22.66868 22.68948 22.72183 22.74933 22.78659 31.34587 41.44830 41.52861 41.56092 52.96670 191.70059 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 S F O O O N C C C C C C C C C C C C C C H H H H H H H H 0.361324 -0.188633 -0.137828 -0.203026 -0.199215 0.003310 0.282702 0.285055 0.265570 0.223547 -0.288094 -0.282711 -0.598392 -0.497635 0.557273 -0.350323 -0.561696 -0.368378 0.352680 -0.888279 0.264366 0.331709 0.251005 0.309881 0.264918 0.267533 0.267385 0.275953 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 S F O O O N C C C C C C C C C C C C C C 0.361324 -0.188633 -0.137828 -0.203026 -0.199215 0.003310 0.282702 0.285055 0.265570 0.223547 -0.288094 -0.018345 -0.266682 -0.497635 0.557273 -0.099318 -0.251815 -0.103460 0.352680 -0.077409 0.00000 -1.06862515e+00 3.08642516e+00 2.05465513e-03 3.52955417e+02 6.55405093e+00 2.46458547e+02 -3.02917063e-02 -2.29937611e-02 7.17999275e+01 -5.5969 -3.4078 -2.0936 -0.0016 0.0009 0.0012 36.8792 45.8111 57.6428 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 36.8482 45.8108 57.6412 103.8530 123.6086 137.4965 157.1796 189.2396 192.5395 215.2090 248.6714 259.4164 267.9788 287.5829 315.3214 351.6347 374.0863 381.6559 425.6396 450.0771 470.4315 510.7403 533.4389 554.8583 605.5702 606.5694 619.4730 633.5938 662.3213 664.1477 722.7379 723.2759 742.1152 769.2465 773.0662 820.7708 835.3685 890.0854 898.2973 910.6360 948.4036 954.8818 976.6465 977.2401 981.7097 1026.8928 1074.4126 1087.4986 1130.0584 1149.0894 1189.8596 1198.1672 1236.0288 1242.9713 1267.3631 1337.1905 1345.4324 1356.0256 1383.0064 1398.3896 1437.9609 1451.0938 1459.1379 1460.3488 1482.1063 1580.0372 1599.0548 1603.6805 1621.0404 1640.2854 3007.1039 3131.2578 3132.6160 3146.2067 3175.1555 3176.1878 3178.4007 3180.7613 5.1764 12.9677 7.3136 7.1279 6.6396 7.3168 6.4721 3.3565 7.9288 6.8824 7.7007 2.2002 12.6501 1.9820 6.2391 13.1720 6.2485 7.1480 3.4109 3.1282 10.1874 5.7525 6.8723 7.9117 6.2765 5.5690 8.2786 7.3578 7.1906 5.5202 9.4843 7.3508 6.2784 3.2647 9.8564 3.8356 1.4616 1.6076 7.5604 1.6045 1.1911 1.3990 1.5393 1.3992 3.1354 5.3359 2.4231 2.1266 1.5934 4.9019 3.3236 7.5379 3.5186 1.4458 1.7449 1.4203 3.7051 6.1885 3.5849 7.0321 2.8913 2.7970 1.0590 1.2491 4.9420 10.0381 8.2573 8.2430 8.2326 10.5289 1.0289 1.1020 1.1065 1.0907 1.0938 1.0919 1.0911 1.0955 0.0041 0.0160 0.0143 0.0453 0.0598 0.0815 0.0942 0.0708 0.1732 0.1878 0.2806 0.0872 0.5352 0.0966 0.3655 0.9596 0.5152 0.6134 0.3641 0.3733 1.3283 0.8841 1.1522 1.4351 1.3561 1.2072 1.8718 1.7403 1.8585 1.4346 2.9189 2.2656 2.0372 1.1382 3.4706 1.5224 0.6010 0.7504 3.5945 0.7840 0.6312 0.7516 0.8651 0.7873 1.7804 3.3152 1.6480 1.4818 1.1989 3.8135 2.7723 6.3758 3.1672 1.3161 1.6513 1.4963 3.9516 6.7046 4.0399 8.1020 3.5224 3.4700 1.3284 1.5695 6.3960 14.7651 12.4399 12.4903 12.7461 16.6907 5.4817 6.3661 6.3976 6.3610 6.4971 6.4902 6.4946 6.5305 0.6997 0.0256 0.9111 1.3368 0.1452 1.7009 0.0332 3.0821 4.0561 0.6734 3.7304 3.7960 0.1035 0.1375 4.2740 2.6669 0.0311 1.6392 4.6821 0.8344 13.4795 5.8346 7.9261 22.7636 1.6759 13.7680 0.5503 3.8676 3.2649 2.2855 17.0796 1.0911 13.6129 0.2860 7.3111 26.8042 34.2390 9.0895 49.5200 15.2525 7.2040 0.0146 25.5376 6.2938 29.8911 14.7332 0.9124 15.1071 25.2722 14.4268 453.2309 211.9699 74.3770 34.3642 7.8379 15.5440 64.3103 9.6887 10.8148 30.2504 48.5335 164.4499 18.2312 26.9768 12.0762 59.4096 350.5192 60.5147 135.7055 131.6894 16.1840 4.6147 14.3614 4.6955 0.9305 4.2029 7.9029 5.2859 16 9 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.00 0.00 0.03 0.00 0.00 0.08 0.00 0.00 -0.16 0.00 0.00 -0.11 0.00 0.00 0.33 0.00 0.00 0.08 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.05 0.00 0.00 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