Gaussian 09 GINC-KIMIK2071 CBGUSER 000284988 EM64L-G09RevD.01 29-Mar-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 432.02006999999986 0 1 AuxInfo=1/0/N:17,13,14,10,11,15,16,12,9,8,19,18,20,3,2,1,7,5,6,4/E:(2,3)(4,5)(6,7)(11,12)(14,15)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1,19.1/rA:30IClClSO1O1NC3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHH/rB:;;;s4;s4;s4;s4;s7;s8;s8;;s10s12;s11s12;s9;s9;s12;s2s16;s3s15;s1s18s19;s7;s10;s11;s13;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7356.inp" -scrdir="/scratch/" chk=000284988.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 000284988 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 30 127 35 35 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 1 126.9004000 34.9688527 34.9688527 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 5 3 3 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 4 4 4 4 7 7 8 8 9 9 10 10 11 11 12 12 12 13 14 15 15 16 16 17 17 17 18 19 20 18 19 5 6 7 8 9 21 10 11 15 16 13 22 14 23 13 14 17 24 25 19 26 18 27 28 29 30 20 20 2.1005 1.7244 1.7239 1.445 1.4408 1.7487 1.7121 1.4022 1.0316 1.4014 1.402 1.4109 1.416 1.3936 1.0968 1.3926 1.0966 1.4064 1.4076 1.4901 1.0891 1.0896 1.3933 1.0985 1.3922 1.0894 1.1015 1.0987 1.1015 1.4023 1.4022 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 6 6 7 4 4 9 4 4 10 7 7 15 8 8 13 8 8 14 13 13 14 10 10 12 11 11 12 9 9 19 9 9 18 12 12 12 28 28 29 2 2 16 3 3 15 1 1 18 4 4 4 4 4 4 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 17 17 17 18 18 18 19 19 19 20 20 20 6 7 8 7 8 8 9 21 21 10 11 11 15 16 16 13 22 22 14 23 23 14 17 17 12 24 24 12 25 25 19 26 26 18 27 27 28 29 30 29 30 30 16 20 20 15 20 20 18 19 19 121.7744 101.516 110.4343 107.8488 110.1156 103.1597 126.7407 117.586 115.585 119.8876 120.4948 119.6141 121.9257 119.012 119.0512 120.3716 119.9951 119.6312 120.3008 120.1679 119.5301 119.4427 120.7391 119.8181 120.0983 119.8407 120.0608 120.1684 119.9008 119.9307 119.4637 120.8433 119.5771 119.5825 120.3695 120.0478 111.4214 113.2409 111.3641 106.8605 106.7328 106.8522 115.8735 121.7869 122.3388 115.8138 121.6522 122.5341 121.4716 121.546 116.9823 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 6 8 8 5 5 6 6 7 7 4 4 21 21 4 4 11 11 4 4 10 10 7 7 16 16 7 7 15 15 8 8 22 22 8 8 23 23 14 14 17 17 13 13 17 17 13 13 13 14 14 14 9 9 26 26 9 9 27 27 2 2 16 16 3 3 15 15 4 4 4 4 4 4 4 4 4 4 4 4 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 15 15 15 15 16 16 16 16 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 17 17 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 20 20 20 20 9 21 9 21 9 21 10 11 10 11 10 11 15 16 15 16 13 22 13 22 14 23 14 23 19 26 19 26 18 27 18 27 12 24 12 24 12 25 12 25 10 24 10 24 11 25 11 25 28 29 30 28 29 30 3 20 3 20 2 20 2 20 1 19 1 19 1 18 1 18 -167.7156 8.7009 -38.6526 137.7639 77.8562 -105.7273 -16.4333 162.8812 -153.7322 25.5823 91.3793 -89.3062 9.8014 -168.9741 -166.6773 14.5472 179.9819 0.5187 0.6614 -178.8019 179.9773 -0.418 -0.7064 178.8983 -176.5134 7.4173 2.2617 -173.8076 177.0036 -2.8021 -1.8076 178.3867 -0.1641 -179.9948 179.301 -0.5296 0.2545 -179.8015 -179.3527 0.5913 -0.2895 179.5408 179.8623 -0.3075 0.2444 -179.6996 -179.9059 0.1501 -121.5177 -1.016 119.4331 58.6347 179.1363 -60.4145 179.1636 -0.8207 -4.7167 175.299 -179.7898 -0.1253 0.0165 179.6809 1.0533 -178.8074 -178.5915 1.5477 -0.9149 178.9458 179.0685 -1.0708 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 162 180 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 30 30 30 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= 11476 NPrTT= 56043 LenC2= 9816 LenP2D= 30256. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 245 RedAO= T EigKep= 4.18D-04 NBF= 245 NBsUse= 245 1.00D-06 EigRej= -1.00D+00 NBFU= 245 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00175 0.00662 0.00928 0.01126 0.01357 0.01560 0.01874 0.01943 0.01962 0.02016 0.02047 0.02064 0.02074 0.02080 0.02091 0.02108 0.02110 0.02124 0.02127 0.02133 0.02152 0.02161 0.02391 0.07189 0.07314 0.09891 0.10454 0.13377 0.13821 0.14756 0.15836 0.15937 0.15969 0.16000 0.16001 0.16003 0.16005 0.16032 0.16263 0.17763 0.18476 0.21695 0.22009 0.22946 0.23071 0.23516 0.24170 0.24679 0.24960 0.24997 0.25007 0.25038 0.25455 0.26935 0.29598 0.30065 0.32009 0.33139 0.33515 0.33529 0.33705 0.33888 0.34030 0.34048 0.34170 0.34863 0.34916 0.34983 0.40810 0.41169 0.41841 0.42080 0.42589 0.44422 0.44708 0.44951 0.45739 0.45768 0.46007 0.46675 0.47413 0.50447 0.52789 0.98823 RFO step: Lambda=-8.42788399D-08. 1 2 3 0.00262896 0.00000271 0.00000000 0.00000150 0.00000026 0.00000026 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 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 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 4.02394 3.43134 3.43078 3.06776 3.06592 3.45119 3.56170 2.65252 1.93532 2.65180 2.65442 2.68295 2.68585 2.66935 2.06878 2.66607 2.06779 2.68400 2.68616 2.86658 2.07023 2.07096 2.65562 2.06559 2.65485 2.06662 2.08951 2.08353 2.08961 2.68088 2.68085 2.14707 1.75874 1.91026 1.90874 1.88359 1.82883 2.22045 1.92797 2.13458 2.05047 2.07137 2.16100 2.13206 2.07033 2.08079 2.05036 2.10845 2.12408 2.04929 2.11061 2.12299 2.07272 2.11097 2.09945 2.11568 2.08077 2.08673 2.11716 2.07900 2.08701 2.08216 2.10239 2.09746 2.08868 2.10737 2.08712 1.93895 1.95004 1.93866 1.88270 1.86787 1.88229 2.02929 2.11289 2.14081 2.02690 2.10832 2.14778 2.12735 2.13036 2.02546 -3.11133 0.05094 -0.82666 2.33561 1.18872 -1.93219 -0.39723 2.71720 -2.77409 0.34035 1.47630 -1.69245 0.38562 -2.75944 -2.77890 0.35922 3.12864 0.01261 0.01572 -3.10030 -3.13107 -0.01533 -0.01847 3.09727 -3.12440 0.06906 0.02068 -3.06904 -3.12812 0.02021 0.01010 -3.12475 -0.00092 -3.13695 3.11486 -0.02117 0.00652 -3.14097 -3.10902 0.02667 -0.00995 3.12606 -3.14142 -0.00541 0.00705 -3.12861 3.13859 0.00292 -2.11262 -0.00919 2.09351 1.03925 -3.14051 -1.03781 3.13101 -0.03128 -0.06231 3.05859 3.12986 -0.03280 -0.01840 3.10213 -0.00227 -3.14091 -3.12181 0.02273 -0.00893 3.12970 -3.12889 0.00974 -0.00001 -0.00005 -0.00005 -0.00005 0.00002 0.00001 0.00009 -0.00006 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00003 0.00002 0.00002 -0.00003 -0.00001 0.00000 -0.00002 0.00004 0.00002 -0.00003 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00003 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 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 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00014 0.00000 0.00002 -0.00006 0.00006 0.00063 0.00053 -0.00021 0.00000 -0.00010 -0.00009 0.00004 0.00007 0.00004 -0.00001 0.00003 -0.00001 -0.00003 -0.00002 -0.00005 -0.00002 -0.00002 -0.00009 0.00001 -0.00009 -0.00002 -0.00001 0.00001 0.00000 0.00006 0.00007 0.00014 -0.00010 0.00019 -0.00006 -0.00004 -0.00020 -0.00012 -0.00011 0.00020 0.00001 -0.00021 0.00020 -0.00004 0.00017 -0.00013 -0.00010 0.00017 -0.00007 -0.00010 0.00003 0.00007 0.00009 -0.00003 -0.00006 -0.00004 0.00003 0.00001 -0.00004 0.00004 0.00000 0.00004 0.00000 -0.00003 0.00002 -0.00006 0.00004 0.00000 0.00006 0.00006 -0.00007 -0.00001 -0.00005 -0.00007 -0.00009 0.00017 -0.00008 -0.00007 0.00015 0.00013 0.00013 -0.00025 -0.00147 0.00001 -0.00138 0.00009 -0.00156 -0.00009 -0.00118 -0.00117 -0.00150 -0.00148 -0.00132 -0.00130 0.00049 0.00043 -0.00114 -0.00121 0.00005 0.00002 0.00003 0.00000 -0.00003 0.00005 -0.00001 0.00006 -0.00002 -0.00021 0.00004 -0.00014 0.00013 -0.00003 0.00007 -0.00009 -0.00004 0.00003 0.00000 0.00007 -0.00001 0.00004 -0.00008 -0.00004 0.00002 -0.00005 -0.00002 -0.00009 0.00000 -0.00005 0.00004 -0.00001 0.00063 0.00058 0.00060 0.00059 0.00054 0.00056 -0.00018 -0.00014 0.00001 0.00005 0.00005 -0.00011 0.00020 0.00005 -0.00006 -0.00014 0.00010 0.00002 0.00006 0.00015 0.00002 0.00010 -0.00010 -0.00009 -0.00009 -0.00013 -0.00007 0.00005 0.00015 -0.00008 -0.00001 0.00002 0.00003 0.00002 0.00000 0.00002 0.00001 0.00002 0.00000 0.00003 0.00003 0.00002 0.00000 0.00000 0.00002 -0.00002 0.00003 0.00002 0.00002 0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00009 0.00000 0.00000 -0.00007 0.00018 0.00001 -0.00009 0.00005 -0.00005 0.00006 -0.00002 -0.00006 0.00009 -0.00004 0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00002 -0.00003 0.00003 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00002 0.00006 -0.00002 -0.00006 0.00002 0.00001 -0.00004 0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00006 -0.00002 -0.00004 0.00009 -0.00002 -0.00007 -0.00001 -0.00006 0.00007 -0.00057 0.00088 -0.00062 0.00084 -0.00060 0.00085 -0.00083 -0.00101 -0.00078 -0.00096 -0.00084 -0.00102 0.00011 0.00007 -0.00151 -0.00155 -0.00014 -0.00015 0.00005 0.00004 0.00013 0.00006 -0.00006 -0.00013 -0.00008 0.00040 -0.00003 0.00045 -0.00007 -0.00015 -0.00012 -0.00019 0.00000 -0.00009 0.00001 -0.00007 0.00003 -0.00002 0.00010 0.00004 -0.00003 0.00006 -0.00008 0.00001 0.00001 0.00007 0.00006 0.00012 0.00070 0.00069 0.00071 0.00065 0.00064 0.00066 0.00037 0.00016 -0.00011 -0.00032 -0.00022 0.00015 -0.00014 0.00023 -0.00005 0.00035 -0.00044 -0.00003 0.00006 -0.00034 0.00028 -0.00013 -0.00024 -0.00008 -0.00007 -0.00019 -0.00001 0.00068 0.00068 -0.00029 0.00000 -0.00008 -0.00006 0.00006 0.00008 0.00006 -0.00001 0.00004 0.00000 0.00000 0.00001 -0.00003 -0.00002 -0.00001 -0.00007 -0.00001 -0.00006 0.00001 0.00002 0.00001 -0.00001 0.00006 0.00005 0.00015 -0.00018 0.00019 -0.00005 -0.00011 -0.00002 -0.00011 -0.00019 0.00025 -0.00004 -0.00015 0.00019 -0.00010 0.00026 -0.00016 -0.00009 0.00018 -0.00008 -0.00010 0.00005 0.00005 0.00006 0.00000 -0.00006 -0.00003 0.00002 0.00001 -0.00002 0.00004 -0.00002 0.00010 -0.00002 -0.00009 0.00004 -0.00005 0.00001 0.00001 0.00007 0.00007 -0.00009 -0.00003 -0.00004 -0.00001 -0.00011 0.00013 0.00001 -0.00010 0.00008 0.00011 0.00007 -0.00018 -0.00204 0.00089 -0.00201 0.00092 -0.00217 0.00076 -0.00201 -0.00218 -0.00228 -0.00244 -0.00216 -0.00232 0.00060 0.00049 -0.00265 -0.00276 -0.00009 -0.00013 0.00008 0.00004 0.00010 0.00011 -0.00007 -0.00007 -0.00010 0.00019 0.00001 0.00030 0.00006 -0.00018 -0.00004 -0.00028 -0.00004 -0.00005 0.00000 -0.00001 0.00002 0.00002 0.00001 0.00001 0.00000 0.00001 -0.00009 -0.00008 0.00001 0.00002 0.00010 0.00011 0.00133 0.00127 0.00131 0.00124 0.00118 0.00122 0.00019 0.00002 -0.00010 -0.00026 -0.00017 0.00004 0.00007 0.00028 -0.00011 0.00021 -0.00034 -0.00001 0.00013 -0.00020 0.00030 -0.00002 4.02370 3.43126 3.43071 3.06757 3.06591 3.45187 3.56237 2.65223 1.93531 2.65172 2.65436 2.68301 2.68593 2.66941 2.06877 2.66612 2.06779 2.68400 2.68617 2.86655 2.07021 2.07095 2.65555 2.06558 2.65479 2.06662 2.08953 2.08354 2.08961 2.68093 2.68089 2.14722 1.75856 1.91045 1.90869 1.88348 1.82881 2.22034 1.92777 2.13482 2.05042 2.07122 2.16119 2.13196 2.07059 2.08063 2.05027 2.10863 2.12399 2.04919 2.11065 2.12305 2.07278 2.11096 2.09939 2.11565 2.08079 2.08673 2.11714 2.07904 2.08699 2.08226 2.10238 2.09737 2.08872 2.10732 2.08713 1.93896 1.95011 1.93874 1.88261 1.86784 1.88224 2.02928 2.11278 2.14094 2.02691 2.10822 2.14786 2.12747 2.13043 2.02528 -3.11337 0.05183 -0.82867 2.33653 1.18655 -1.93143 -0.39925 2.71503 -2.77637 0.33791 1.47414 -1.69477 0.38622 -2.75895 -2.78155 0.35646 3.12854 0.01248 0.01580 -3.10026 -3.13097 -0.01522 -0.01855 3.09720 -3.12450 0.06926 0.02069 -3.06874 -3.12807 0.02003 0.01006 -3.12503 -0.00096 -3.13701 3.11487 -0.02118 0.00654 -3.14095 -3.10901 0.02668 -0.00996 3.12607 -3.14152 -0.00549 0.00707 -3.12859 3.13869 0.00303 -2.11129 -0.00792 2.09482 1.04049 -3.13933 -1.03659 3.13120 -0.03126 -0.06240 3.05832 3.12969 -0.03276 -0.01833 3.10241 -0.00239 -3.14070 -3.12215 0.02272 -0.00880 3.12950 -3.12859 0.00972 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000087 0.000015 0.009733 0.002629 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.119524e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 3 4 4 4 4 7 7 8 8 9 9 10 10 11 11 12 12 12 13 14 15 15 16 16 17 17 17 18 19 20 18 19 5 6 7 8 9 21 10 11 15 16 13 22 14 23 13 14 17 24 25 19 26 18 27 28 29 30 20 20 2.1294 1.8158 1.8155 1.6234 1.6224 1.8263 1.8848 1.4037 1.0241 1.4033 1.4047 1.4198 1.4213 1.4126 1.0948 1.4108 1.0942 1.4203 1.4215 1.5169 1.0955 1.0959 1.4053 1.0931 1.4049 1.0936 1.1057 1.1026 1.1058 1.4187 1.4186 -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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 5 5 5 6 6 7 4 4 9 4 4 10 7 7 15 8 8 13 8 8 14 13 13 14 10 10 12 11 11 12 9 9 19 9 9 18 12 12 12 28 28 29 2 2 16 3 3 15 1 1 18 4 4 4 4 4 4 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 17 17 17 18 18 18 19 19 19 20 20 20 6 7 8 7 8 8 9 21 21 10 11 11 15 16 16 13 22 22 14 23 23 14 17 17 12 24 24 12 25 25 19 26 26 18 27 27 28 29 30 29 30 30 16 20 20 15 20 20 18 19 19 123.0182 100.7685 109.45 109.3627 107.9219 104.7843 127.2225 110.4643 122.3024 117.4831 118.6808 123.8163 122.158 118.621 119.2206 117.477 120.8056 121.7006 117.4156 120.9289 121.6384 118.7583 120.9494 120.2897 121.2193 119.2193 119.5606 121.3044 119.1178 119.5769 119.2991 120.4582 120.1756 119.6724 120.7433 119.5831 111.0935 111.7292 111.0772 107.8709 107.0212 107.847 116.2696 121.0596 122.6597 116.1325 120.7978 123.0589 121.8884 122.0609 116.0505 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 6 6 8 8 5 5 6 6 7 7 4 4 21 21 4 4 11 11 4 4 10 10 7 7 16 16 7 7 15 15 8 8 22 22 8 8 23 23 14 14 17 17 13 13 17 17 13 13 13 14 14 14 9 9 26 26 9 9 27 27 2 2 16 16 3 3 15 4 4 4 4 4 4 4 4 4 4 4 4 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 15 15 15 15 16 16 16 16 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 17 17 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 20 20 20 9 21 9 21 9 21 10 11 10 11 10 11 15 16 15 16 13 22 13 22 14 23 14 23 19 26 19 26 18 27 18 27 12 24 12 24 12 25 12 25 10 24 10 24 11 25 11 25 28 29 30 28 29 30 3 20 3 20 2 20 2 20 1 19 1 19 1 18 1 -178.2661 2.9189 -47.3642 133.8207 68.1086 -110.7064 -22.7599 155.6843 -158.9436 19.5005 84.5857 -96.9702 22.0943 -158.1045 -159.2192 20.582 179.2576 0.7227 0.9005 -177.6343 -179.3972 -0.8784 -1.0585 177.4603 -179.015 3.957 1.185 -175.843 -179.2284 1.1579 0.5788 -179.035 -0.0525 -179.7341 178.4685 -1.2132 0.3737 -179.9643 -178.1339 1.5281 -0.5704 179.1103 -179.9903 -0.3097 0.4041 -179.2564 179.828 0.1675 -121.0443 -0.5268 119.9491 59.5445 -179.9379 -59.4621 179.3934 -1.7924 -3.57 175.2442 179.3277 -1.8794 -1.0541 177.7389 -0.1302 -179.961 -178.8666 1.3025 -0.5117 179.3188 -179.2724 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 432.02006999999986 AuxInfo=1/0/N:17,13,14,10,11,15,16,12,9,8,19,18,20,3,2,1,7,5,6,4/E:(2,3)(4,5)(6,7)(11,12)(14,15)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1,19.1/rA:30IClClSO1O1NC3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHH/rB:;;;s4;s4;s4;s4;s7;s8;s8;;s10s12;s11s12;s9;s9;s12;s2s16;s3s15;s1s18s19;s7;s10;s11;s13;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.422926 0.000000 3.421159 5.469361 0.000000 7.533565 6.728502 5.550988 0.000000 8.727339 7.500503 6.927453 1.444955 0.000000 7.314193 7.097657 4.837093 1.440786 2.521168 0.000000 6.342312 5.068643 5.101792 1.748716 2.480891 2.584255 0.000000 7.718847 7.076593 5.755599 1.712085 2.597415 2.589171 2.711547 0.000000 4.942088 3.978958 3.972869 2.820982 3.827245 3.148362 1.402233 3.481115 0.000000 8.719426 7.706698 7.041421 2.699298 2.941126 3.833911 3.516118 1.401376 4.449000 0.000000 7.213606 7.160633 5.005594 2.707934 3.872027 2.976952 3.502975 1.401980 3.781702 2.423044 0.000000 8.781268 8.411674 7.056227 4.519470 5.198896 5.197515 5.205574 2.807403 5.629088 2.426023 2.427165 0.000000 9.206150 8.345828 7.608464 3.996848 4.325964 4.979617 4.707816 2.425026 5.432473 1.393582 2.798859 1.406354 0.000000 7.789084 7.841354 5.768644 4.001400 5.006415 4.351176 4.696444 2.423882 4.897700 2.797210 1.392648 1.407614 2.430096 0.000000 4.399403 4.511433 2.646680 3.208560 4.492354 2.943835 2.459544 3.716970 1.410905 4.940010 3.544593 5.689803 5.799305 4.662962 0.000000 4.396372 2.647084 4.506662 4.090553 4.886215 4.549109 2.428471 4.617837 1.416046 5.358779 4.917719 6.450300 6.227564 5.849610 2.436425 0.000000 9.624817 9.382310 8.055303 6.009497 6.650789 6.646239 6.630507 4.297416 6.958581 3.794837 3.787799 1.490054 2.517990 2.507491 6.967403 7.662336 0.000000 3.074776 1.724380 4.005477 5.237710 6.178672 5.464315 3.698982 5.628766 2.426931 6.449589 5.637251 7.172582 7.170146 6.445422 2.788834 1.392225 8.260723 0.000000 3.075773 4.006970 1.723923 4.593841 5.877714 4.249078 3.717904 4.926361 2.421915 6.107738 4.507530 6.502780 6.802152 5.405271 1.393271 2.784365 7.624587 2.390980 0.000000 2.100542 2.736300 2.734056 5.483609 6.637568 5.384894 4.242687 5.791849 2.841788 6.804785 5.492101 7.216458 7.451127 6.269874 2.451267 2.448124 8.257676 1.402275 1.402199 0.000000 6.842698 5.047441 5.985175 2.406838 2.570221 3.419340 1.031571 3.359474 2.068753 3.830345 4.337829 5.742202 5.042570 5.437731 3.346037 2.567554 7.133487 3.952161 4.487019 4.771286 0.000000 9.300045 7.939383 7.766510 2.853359 2.545500 4.159402 3.589902 2.168801 4.743328 1.096821 3.418457 3.418304 2.157898 3.893965 5.457456 5.563156 4.674164 6.784729 6.696157 7.310906 3.628663 0.000000 6.605848 6.966482 4.064803 2.870725 4.222240 2.626167 3.568657 2.171043 3.563618 3.419365 1.096639 3.418506 3.895439 2.155823 2.940782 4.781142 4.662176 5.338422 3.808744 4.962063 4.536953 4.327673 0.000000 10.088572 9.005173 8.655814 4.853012 4.935991 5.933439 5.499426 3.410203 6.298799 2.153726 3.887915 2.167565 1.089070 3.419299 6.787828 6.980086 2.734491 7.957569 7.786315 8.346217 5.677144 2.477808 4.984477 0.000000 7.677035 8.158385 5.581977 4.861776 5.973559 4.980263 5.483362 3.410296 5.464325 3.886760 2.153928 2.167709 3.418685 1.089553 4.994075 6.372269 2.714645 6.765403 5.504905 6.389959 6.293581 4.983503 2.476341 4.322013 0.000000 5.230171 5.606856 2.753439 2.834489 4.194794 2.154196 2.730288 3.399177 2.187849 4.755320 3.130903 5.487066 5.643075 4.357046 1.098530 3.439214 6.803089 3.884647 2.158452 3.434448 3.723994 5.323800 2.340196 6.682412 4.668856 0.000000 5.226616 2.758170 5.595994 4.401058 4.905700 5.105461 2.662851 4.954453 2.179862 5.455117 5.483287 6.764623 6.346478 6.369211 3.428572 1.089394 7.961201 2.154980 3.873663 3.428082 2.362846 5.469943 5.520526 6.964875 7.001787 4.349196 0.000000 9.130392 9.015824 7.833370 6.489249 7.259849 7.092042 6.874798 4.805925 7.000462 4.448206 4.138480 2.152297 3.259852 2.821204 6.959993 7.560557 1.101483 7.996002 7.432430 7.944968 7.392997 5.358568 4.893122 3.516298 2.756635 6.917787 7.895118 0.000000 10.435314 9.907776 9.019534 6.526022 6.967577 7.318017 7.126740 4.842395 7.578406 4.040137 4.598247 2.172441 2.650006 3.443730 7.749067 8.208925 1.098727 8.888010 8.465069 9.021846 7.499670 4.726249 5.561403 2.404154 3.790164 7.630579 8.377287 1.767060 0.000000 10.184699 10.215806 8.345941 6.491808 7.161311 6.950663 7.301937 4.808596 7.624502 4.439964 4.146537 2.151605 3.247302 2.832195 7.476664 8.438885 1.101506 9.005092 8.119718 8.871868 7.884414 5.342113 4.901254 3.493588 2.775757 7.176907 8.817585 1.767827 1.766983 0.000000 0.3237524 0.0905710 0.0862408 -14.04628 -9.98423 -9.98233 -9.98226 -9.96592 -9.96036 -9.95050 -9.94738 -9.94735 -9.93627 -9.93545 -9.93115 -9.92360 -9.91371 -9.20204 -9.20030 -7.95891 -7.02761 -7.02585 -7.01391 -7.01308 -7.01224 -7.01131 -5.97892 -5.97597 -5.97417 -1.11916 -0.99744 -0.88614 -0.85434 -0.83287 -0.83203 -0.77389 -0.76190 -0.71866 -0.71726 -0.69285 -0.68365 -0.64924 -0.62075 -0.59226 -0.58722 -0.57495 -0.54978 -0.53636 -0.50396 -0.48491 -0.46339 -0.46007 -0.44936 -0.44388 -0.42842 -0.42390 -0.41586 -0.41145 -0.40928 -0.40472 -0.39595 -0.36749 -0.36290 -0.35904 -0.35348 -0.34968 -0.33942 -0.33810 -0.33264 -0.30562 -0.29320 -0.29078 -0.28853 -0.28621 -0.28104 -0.27579 -0.26567 -0.26338 -0.24665 -0.23150 -0.22997 -0.20345 -0.09364 -0.07713 -0.07259 -0.06022 -0.05085 -0.02439 0.00946 0.01638 0.02447 0.04283 0.04673 0.05119 0.05717 0.05820 0.07112 0.07356 0.07929 0.08587 0.10469 0.10666 0.11791 0.12732 0.13353 0.14483 0.15520 0.15913 0.15993 0.17476 0.18553 0.19859 0.20160 0.21917 0.22552 0.23928 0.24509 0.25916 0.26221 0.26726 0.27898 0.28791 0.30276 0.30435 0.31585 0.32354 0.32629 0.32811 0.33880 0.34295 0.35398 0.35577 0.36423 0.36445 0.37209 0.37380 0.37678 0.38286 0.38938 0.39642 0.39743 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5.429840 5.409963 5.451231 2.796353 5.759188 2.468274 2.468794 0.000000 9.122611 8.179373 7.725475 4.136602 4.525291 5.220265 4.875031 2.407000 5.454699 1.412561 2.838125 1.420312 0.000000 7.999410 8.033357 6.038812 4.147120 5.240224 4.503865 4.979419 2.405915 5.119788 2.836631 1.410825 1.421456 2.445503 0.000000 4.459513 4.624174 2.741951 3.312789 4.749558 3.168965 2.471311 3.868319 1.419759 4.990774 3.804618 5.853847 5.870698 4.912432 0.000000 4.454767 2.743882 4.615574 4.148438 5.037972 4.817965 2.429320 4.662696 1.421293 5.225553 5.105958 6.468760 6.109235 6.004810 2.450704 0.000000 9.669150 9.365103 8.260783 6.197891 6.898159 6.876429 6.905906 4.313261 7.115339 3.859397 3.853656 1.516927 2.556247 2.548864 7.158226 7.699666 0.000000 3.120654 1.815789 4.106023 5.319218 6.364180 5.739612 3.714196 5.673576 2.443506 6.312657 5.837210 7.174623 7.030157 6.608198 2.809945 1.404885 8.273648 0.000000 3.123112 4.108553 1.815493 4.701946 6.139375 4.471643 3.738280 5.032984 2.437893 6.101656 4.737494 6.604661 6.800545 5.622223 1.405293 2.801459 7.747732 2.406830 0.000000 2.129378 2.822717 2.818858 5.597400 6.883469 5.649745 4.277772 5.873570 2.874621 6.734926 5.717731 7.264532 7.374254 6.467206 2.482423 2.477375 8.317287 1.418659 1.418642 0.000000 6.989746 5.257473 6.121377 2.385793 2.568283 3.564825 1.024125 3.547114 2.134353 3.929196 4.592554 5.996241 5.210723 5.718441 3.386035 2.685129 7.429402 4.072968 4.557228 4.886802 0.000000 9.147125 7.680913 7.826716 2.926723 2.675665 4.405554 3.611315 2.177416 4.639110 1.094751 3.460861 3.467698 2.195226 3.930901 5.428093 5.321772 4.749678 6.543205 6.611032 7.149867 3.612253 0.000000 7.042671 7.412521 4.476214 2.959327 4.428797 2.654104 3.865908 2.179533 3.912688 3.460990 1.094227 3.467188 3.931818 2.192565 3.340679 5.117046 4.740038 5.718752 4.214092 5.376307 4.796128 4.351840 0.000000 9.917914 8.717467 8.738814 4.991160 5.113883 6.191501 5.635880 3.402616 6.274443 2.169402 3.933598 2.180070 1.095517 3.439444 6.822624 6.787483 2.762919 7.731516 7.734814 8.195966 5.817540 2.522813 5.027165 0.000000 8.009602 8.470994 5.923696 5.007108 6.210444 5.095064 5.795521 3.401697 5.750211 3.932517 2.167062 2.181597 3.439746 1.095906 5.307886 6.618622 2.750716 7.037523 5.813389 6.696132 6.610818 5.026695 2.518343 4.346848 0.000000 5.289806 5.715119 2.839302 2.947663 4.476509 2.335859 2.733031 3.602490 2.187198 4.895253 3.405764 5.716775 5.806223 4.634547 1.093064 3.445914 7.061503 3.901144 2.171143 3.462818 3.715944 5.395015 2.720900 6.825782 4.984413 0.000000 5.281718 2.830737 5.708940 4.440529 5.005501 5.379281 2.668843 4.965588 2.192071 5.264808 5.636098 6.731822 6.168298 6.480474 3.448904 1.093606 7.942218 2.164870 3.894671 3.456445 2.511552 5.161002 5.812197 6.699405 7.203084 4.362518 0.000000 9.143840 9.018837 7.971856 6.678139 7.534110 7.301049 7.166476 4.820795 7.165241 4.509313 4.203629 2.175078 3.292675 2.865934 7.128134 7.622476 1.105719 8.019614 7.523680 7.987802 7.738693 5.430500 4.980068 3.540561 2.803425 7.133525 7.918905 0.000000 10.371952 9.752912 9.168668 6.686347 7.171594 7.546566 7.346976 4.834897 7.660246 4.073052 4.648332 2.180615 2.662642 3.471350 7.874335 8.146547 1.102557 8.790922 8.510682 8.983175 7.741660 4.775778 5.622021 2.407401 3.822612 7.841650 8.249998 1.785070 0.000000 10.343438 10.279075 8.653591 6.672270 7.380679 7.163639 7.582918 4.820895 7.821486 4.504431 4.201471 2.174917 3.286247 2.865159 7.730854 8.526727 1.105776 9.092673 8.331668 9.023367 8.159447 5.415341 4.967104 3.527465 2.800457 7.498323 8.836743 1.777968 1.784845 0.000000 0.2957125 0.0875959 0.0841107 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 230 230 230 231 231 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 11476 NPrTT= 56043 LenC2= 9724 LenP2D= 29753. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 245 RedAO= T EigKep= 5.21D-04 NBF= 245 NBsUse= 245 1.00D-06 EigRej= -1.00D+00 NBFU= 245 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 228 229 229 230 230 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -2034.15538330564 -2034.11569740223 0.039685903409 -2034.56694913193 -0.451251729698 -2034.58632852683 -0.019379394905 -2034.75896100352 -0.172632476688 -2034.76869414784 -0.009733144316 -2034.77139045186 -0.002696304020 -2034.77199776267 -0.000607310814 -2034.77204742739 -0.000049664718 -2034.77204862195 -0.000001194563 -2034.77204895078 -0.000000328834 -2034.77204897854 -0.000000027755 -2034.77204898070 -0.000000002159 -2034.77204898140 -0.000000000698 -2034.77204898141 -0.000000000013 -2034.77204898142 -0.000000000010 -2034.77204898 16 2.021874094626e+03 -8.561620047150e+03 2.622228953586e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 201625 IEndB= 201625 NGot= 402653184 MDV= 402528470 LenX= 402528470 LenY= 402468004 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1.51183241e+00 1.99847718e+00 3.84025277e-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 53 17 17 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 -0.010080983 0.004869633 -0.002906407 -0.026261684 0.014756710 0.031062963 -0.010577268 0.001601370 -0.041942596 -0.041446205 0.098922852 0.049033036 0.112622720 -0.093852233 0.112402007 -0.066813795 -0.078731950 -0.159263844 -0.034328760 0.006559040 0.028798308 0.028537541 0.059589543 -0.016104696 0.003421322 0.001123192 -0.000390575 0.003888445 -0.012442595 0.015833030 -0.014611684 -0.008112477 -0.010320316 0.002412922 0.004725784 0.000037576 0.000825793 0.001641330 -0.000503012 0.000544601 0.001580769 -0.000402351 0.008277075 -0.005504438 -0.002452871 0.011241048 -0.005740111 -0.002795156 0.006140069 0.013343770 -0.003012537 0.015197388 -0.009331266 -0.012528914 0.008228027 -0.001223230 0.022076005 -0.004608344 0.001963994 -0.002045385 0.008236744 -0.001320426 -0.008685380 -0.000895361 -0.001196626 -0.000968358 0.001624043 -0.000524113 0.000420273 0.002804060 0.001461303 0.001956374 -0.001245501 0.001788103 -0.002967039 -0.003556621 0.001923093 0.003633774 0.000500816 0.000956649 0.003271902 -0.002508862 0.001992736 -0.000762749 0.001756870 -0.000949674 0.002835216 0.000675583 0.000129267 -0.003308278 0.159263844 0.032877450 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2034.84980798595 -2034.84986749139 -0.000059505441 -2034.84985782419 0.000009667197 -2034.84986820204 -0.000010377843 -2034.84986846308 -0.000000261043 -2034.84986855577 -0.000000092692 -2034.84986856346 -0.000000007691 -2034.84986856360 -0.000000000136 -2034.84986856366 -0.000000000068 -2034.84986856367 -0.000000000001 -2034.84986856 10 2.019803132009e+03 -8.441200315491e+03 2.563648786659e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 201625 IEndB= 201625 NGot= 402653184 MDV= 402528470 LenX= 402528470 LenY= 402468004 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 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 O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.721249 -100.718816 -88.333626 -18.788574 -18.787075 -14.060410 -9.996325 -9.994770 -9.992668 -9.978700 -9.978386 -9.955868 -9.952708 -9.952093 -9.943092 -9.941993 -9.941744 -9.935227 -9.918430 -9.200255 -9.197827 -7.923674 -7.026358 -7.023916 -7.012218 -7.011629 -7.009842 -7.009160 -5.943311 -5.942555 -5.940568 -1.004565 -0.907653 -0.878089 -0.837410 -0.824843 -0.808005 -0.762976 -0.748775 -0.718066 -0.716170 -0.690101 -0.681046 -0.649153 -0.626582 -0.591369 -0.579690 -0.575007 -0.553582 -0.516972 -0.507611 -0.482130 -0.458231 -0.454326 -0.448502 -0.444517 -0.423930 -0.419872 -0.416855 -0.412334 -0.408821 -0.402115 -0.390888 -0.369268 -0.361239 -0.355246 -0.353021 -0.350822 -0.337926 -0.334553 -0.328335 -0.291495 -0.287861 -0.281444 -0.276401 -0.270587 -0.268918 -0.263666 -0.262342 -0.259210 -0.249429 -0.237509 -0.234401 -0.209970 -0.108337 -0.095815 -0.093910 -0.078152 -0.068889 -0.063034 -0.039107 -0.024651 -0.015913 -0.006106 -0.002551 0.046308 0.047937 0.050038 0.056929 0.058895 0.068764 0.076076 0.088211 0.105196 0.111839 0.121813 0.126900 0.135254 0.146330 0.152060 0.156837 0.166677 0.176163 0.183471 0.188047 0.204364 0.221848 0.234866 0.241160 0.252162 0.254099 0.262151 0.272830 0.277151 0.287373 0.299376 0.306874 0.316530 0.319119 0.322237 0.327509 0.335926 0.342675 0.352079 0.353870 0.359394 0.365645 0.368260 0.373202 0.376423 0.383265 0.383806 0.389341 0.392880 0.398384 0.420720 0.427592 0.439003 0.458649 0.462964 0.464135 0.475359 0.480583 0.493638 0.504968 0.515683 0.524840 0.543828 0.559270 0.579789 0.585274 0.591345 0.596639 0.602423 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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|29 H 1S|2S|30 H 1S|2S 1.03620 0.96144 0.77310 0.97951 1.06786 0.41826 0.72078 0.78556 0.01288 0.02642 0.02922 0.74384 1.22400 0.97489 1.00987 1.09283 0.92930 1.79731 1.79959 1.79038 0.22763 0.22778 0.22820 0.85525 0.88069 0.76698 0.84269 0.90766 0.71528 0.74384 1.22400 0.97491 1.00978 1.09280 0.93009 1.80223 1.80271 1.78233 0.22726 0.22751 0.22885 0.91789 0.92081 0.66418 0.93184 0.96326 0.57019 0.74104 1.22737 0.97798 1.00487 1.14099 0.58614 1.79551 1.79843 1.79632 0.20959 0.20880 0.20821 0.67867 0.71905 0.70116 0.41677 0.47868 0.30694 1.13287 0.85887 0.98126 1.01573 1.07736 1.15220 1.03215 0.41955 0.45166 0.40889 1.13286 0.85887 0.98119 1.01563 1.17677 1.18143 0.90516 0.46504 0.46323 0.32218 1.15925 0.83104 0.80687 0.85732 0.94245 1.17154 0.95027 0.23765 0.47395 0.32597 1.17445 0.81389 0.75067 0.57435 0.86573 0.77891 0.92694 0.16377 -0.00216 -0.01127 1.17441 0.81413 0.76883 0.28569 0.81287 0.81087 0.94327 -0.03402 0.08138 -0.28194 1.17439 0.81405 0.75623 0.53990 0.81075 0.89500 0.90740 0.11601 0.05671 0.17268 1.17439 0.81403 0.75699 0.54032 0.83150 0.89308 0.88921 0.18849 0.03199 0.10351 1.17447 0.81404 0.76396 0.38780 0.80290 0.87757 0.87635 0.04223 -0.06195 -0.13034 1.17441 0.81405 0.75467 0.55294 0.83429 0.88025 0.89202 0.22982 0.12109 0.13861 1.17439 0.81405 0.75302 0.56199 0.82083 0.88468 0.90533 0.14264 0.10181 0.18023 1.17429 0.81406 0.74771 0.52818 0.87838 0.84494 0.92272 0.11611 0.19117 0.14245 1.17430 0.81410 0.74667 0.53402 0.87681 0.82776 0.93587 0.13402 0.20427 0.18250 1.17418 0.81433 0.72324 0.73581 0.92223 0.87727 0.93736 0.21759 0.15069 0.24323 1.17449 0.81395 0.74796 0.65791 0.86727 0.83412 0.83488 -0.01793 0.15890 -0.09905 1.17448 0.81391 0.74579 0.68537 0.90527 0.85894 0.77139 -0.04454 0.13647 -0.04960 1.17443 0.81402 0.72705 0.72374 0.81774 0.84639 0.88908 0.09696 0.22364 0.06883 0.47948 0.16167 0.50722 0.20771 0.50703 0.21507 0.51407 0.23744 0.51331 0.23780 0.50222 0.17824 0.50889 0.22338 0.50608 0.25262 0.51052 0.25916 0.50604 0.25273 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 I Cl Cl 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 0.188760 -0.014160 -0.014506 1.003477 -0.530525 -0.502371 -0.756315 -0.035294 0.624516 -0.243121 -0.223500 0.452974 -0.392147 -0.338975 -0.359992 -0.430329 -0.795948 0.027485 0.002530 -0.381877 0.358843 0.285070 0.277901 0.248492 0.248884 0.319548 0.267728 0.241303 0.230315 0.241232 0.00000 1.37196466e+00 2.08699453e+00 4.15108673e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.4872 5.3046 1.0551 6.4353 -154.9331 -159.5023 -146.3982 18.0454 -0.0668 -7.8588 -1.3219 -5.8911 7.2130 18.0454 -0.0668 -7.8588 428.6695 55.2083 -14.0176 130.8854 71.8257 -22.5214 149.0834 0.3329 -14.7581 5.5532 -9712.0644 -2438.6610 -1958.0026 158.1109 440.0509 311.6075 81.3415 299.1695 71.0649 -1985.1793 -2031.7916 -735.0299 26.5556 59.8756 92.3402 0 -2034.8498686 6.297E-9 3.198E-5 -0.9828151,-4.3798868,5.3627019,13.4162957,-0.0496645,-5.8427958 C01 [X(C13H10Cl2I1N1O2S1)] 1.3719647 2.0869945 0.4151087 @ 0.000005719 -0.000000170 0.000008916 0.000023888 -0.000024263 -0.000036720 0.000002310 0.000011849 0.000052134 0.000023430 -0.000108372 0.000061751 -0.000032363 0.000028044 -0.000031921 -0.000019708 0.000011297 -0.000037650 -0.000099887 -0.000035341 -0.000037153 0.000038430 0.000100641 -0.000041868 0.000090768 -0.000029541 0.000050639 -0.000020358 -0.000033915 0.000008177 0.000000033 -0.000022638 -0.000002425 0.000013583 0.000008869 0.000013758 0.000005241 0.000010611 0.000004802 -0.000000777 0.000005461 -0.000010004 -0.000007898 0.000039456 0.000012779 -0.000031841 -0.000003015 -0.000032339 -0.000007716 -0.000025658 0.000005911 0.000003072 0.000007982 0.000079799 0.000020604 -0.000010467 -0.000085638 -0.000043376 0.000028659 -0.000006541 0.000035039 0.000023159 -0.000005195 0.000003193 -0.000004809 -0.000002690 -0.000001261 0.000010499 -0.000007002 0.000001644 -0.000007609 0.000001452 0.000000795 0.000009083 0.000006712 -0.000013187 -0.000000792 -0.000006273 -0.000000478 -0.000015333 0.000007091 0.000000886 0.000012200 0.000016985 0.000010500 0.000003238 0.000008790 -0.000000282 0.000010874 0.000003725 432.02006999999986 AuxInfo=1/0/N:17,13,14,10,11,15,16,12,9,8,19,18,20,3,2,1,7,5,6,4/E:(2,3)(4,5)(6,7)(11,12)(14,15)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1,19.1/rA:30IClClSO1O1NC3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHH/rB:;;;s4;s4;s4;s4;s7;s8;s8;;s10s12;s11s12;s9;s9;s12;s2s16;s3s15;s1s18s19;s7;s10;s11;s13;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000284988 EM64L-G09RevD.01 29-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C13H10Cl2INO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 432.02006999999986 0 1 AuxInfo=1/0/N:17,13,14,10,11,15,16,12,9,8,19,18,20,3,2,1,7,5,6,4/E:(2,3)(4,5)(6,7)(11,12)(14,15)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1,19.1/rA:30IClClSO1O1NC3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHH/rB:;;;s4;s4;s4;s4;s7;s8;s8;;s10s12;s11s12;s9;s9;s12;s2s16;s3s15;s1s18s19;s7;s10;s11;s13;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11531.inp" -scrdir="/scratch/" chk=000284988-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 000284988 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 30 127 35 35 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 1 126.9004000 34.9688527 34.9688527 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 5 3 3 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000285 0.000072 0.144329 0.031195 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.563324e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1822.8985204184 245 551 245 84 84 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 30 30 30 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 0 432.02006999999986 AuxInfo=1/0/N:17,13,14,10,11,15,16,12,9,8,19,18,20,3,2,1,7,5,6,4/E:(2,3)(4,5)(6,7)(11,12)(14,15)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1,19.1/rA:30IClClSO1O1NC3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHH/rB:;;;s4;s4;s4;s4;s7;s8;s8;;s10s12;s11s12;s9;s9;s12;s2s16;s3s15;s1s18s19;s7;s10;s11;s13;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.489508 0.000000 3.487170 5.639509 0.000000 7.678440 6.879972 5.737185 0.000000 9.006138 7.722357 7.289315 1.623389 0.000000 7.590988 7.468843 5.048889 1.622413 2.852713 0.000000 6.407067 5.164675 5.209105 1.826291 2.660567 2.816435 0.000000 7.812723 7.159404 5.943347 1.884769 2.867999 2.840162 2.940140 0.000000 5.003994 4.083879 4.078455 2.899474 4.028494 3.405841 1.403656 3.607474 0.000000 8.658250 7.566573 7.161777 2.821816 3.133900 4.087822 3.639156 1.403271 4.441229 0.000000 7.452918 7.410775 5.273744 2.840176 4.111756 3.109262 3.783537 1.404657 4.021638 2.477136 0.000000 8.825441 8.405648 7.244405 4.680978 5.429840 5.409963 5.451231 2.796353 5.759187 2.468274 2.468794 0.000000 9.122611 8.179373 7.725476 4.136601 4.525291 5.220264 4.875030 2.406999 5.454699 1.412560 2.838125 1.420312 0.000000 7.999410 8.033357 6.038812 4.147120 5.240224 4.503865 4.979419 2.405915 5.119787 2.836631 1.410825 1.421456 2.445503 0.000000 4.459512 4.624174 2.741951 3.312790 4.749558 3.168965 2.471312 3.868319 1.419759 4.990773 3.804619 5.853847 5.870698 4.912432 0.000000 4.454768 2.743882 4.615574 4.148438 5.037971 4.817964 2.429320 4.662696 1.421293 5.225552 5.105958 6.468760 6.109234 6.004810 2.450704 0.000000 9.669150 9.365103 8.260784 6.197891 6.898159 6.876429 6.905906 4.313261 7.115338 3.859397 3.853656 1.516927 2.556247 2.548864 7.158226 7.699666 0.000000 3.120654 1.815789 4.106023 5.319218 6.364180 5.739612 3.714197 5.673576 2.443506 6.312657 5.837211 7.174623 7.030157 6.608198 2.809945 1.404885 8.273648 0.000000 3.123111 4.108553 1.815492 4.701946 6.139375 4.471643 3.738281 5.032984 2.437893 6.101656 4.737495 6.604661 6.800544 5.622222 1.405293 2.801460 7.747732 2.406831 0.000000 2.129377 2.822718 2.818858 5.597401 6.883469 5.649745 4.277773 5.873570 2.874621 6.734926 5.717732 7.264533 7.374254 6.467206 2.482423 2.477375 8.317288 1.418659 1.418643 0.000000 6.989746 5.257473 6.121377 2.385794 2.568283 3.564824 1.024125 3.547114 2.134353 3.929196 4.592554 5.996241 5.210723 5.718441 3.386035 2.685128 7.429402 4.072968 4.557229 4.886802 0.000000 9.147125 7.680912 7.826717 2.926723 2.675666 4.405554 3.611314 2.177416 4.639109 1.094752 3.460861 3.467698 2.195226 3.930901 5.428094 5.321771 4.749678 6.543205 6.611032 7.149867 3.612253 0.000000 7.042671 7.412521 4.476214 2.959327 4.428797 2.654104 3.865909 2.179532 3.912688 3.460989 1.094226 3.467188 3.931818 2.192565 3.340680 5.117046 4.740038 5.718753 4.214092 5.376308 4.796128 4.351840 0.000000 9.917914 8.717467 8.738815 4.991160 5.113883 6.191501 5.635880 3.402616 6.274443 2.169403 3.933598 2.180070 1.095517 3.439444 6.822624 6.787483 2.762919 7.731516 7.734814 8.195966 5.817540 2.522813 5.027166 0.000000 8.009602 8.470994 5.923697 5.007108 6.210444 5.095064 5.795521 3.401696 5.750211 3.932517 2.167062 2.181597 3.439746 1.095906 5.307886 6.618621 2.750716 7.037523 5.813389 6.696132 6.610818 5.026695 2.518343 4.346848 0.000000 5.289806 5.715119 2.839302 2.947664 4.476509 2.335859 2.733031 3.602490 2.187198 4.895252 3.405764 5.716775 5.806223 4.634547 1.093064 3.445914 7.061503 3.901144 2.171142 3.462818 3.715944 5.395015 2.720900 6.825782 4.984413 0.000000 5.281718 2.830737 5.708940 4.440529 5.005501 5.379280 2.668843 4.965587 2.192071 5.264808 5.636099 6.731822 6.168298 6.480473 3.448904 1.093606 7.942217 2.164870 3.894671 3.456446 2.511551 5.161002 5.812198 6.699405 7.203084 4.362518 0.000000 9.143839 9.018837 7.971856 6.678139 7.534111 7.301048 7.166476 4.820794 7.165240 4.509313 4.203629 2.175078 3.292676 2.865933 7.128134 7.622476 1.105718 8.019614 7.523679 7.987802 7.738693 5.430500 4.980067 3.540561 2.803425 7.133525 7.918905 0.000000 10.371952 9.752912 9.168668 6.686347 7.171595 7.546567 7.346976 4.834897 7.660246 4.073053 4.648332 2.180616 2.662643 3.471351 7.874336 8.146548 1.102557 8.790922 8.510682 8.983176 7.741661 4.775778 5.622021 2.407401 3.822612 7.841650 8.249998 1.785070 0.000000 10.343438 10.279075 8.653591 6.672270 7.380680 7.163639 7.582918 4.820895 7.821485 4.504430 4.201471 2.174917 3.286247 2.865160 7.730854 8.526727 1.105776 9.092674 8.331668 9.023368 8.159447 5.415340 4.967103 3.527465 2.800458 7.498323 8.836743 1.777968 1.784845 0.000000 C13H10Cl2INO2S 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 0 432.02006999999986 AuxInfo=1/0/N:17,13,14,10,11,15,16,12,9,8,19,18,20,3,2,1,7,5,6,4/E:(2,3)(4,5)(6,7)(11,12)(14,15)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1,19.1/rA:30IClClSO1O1NC3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHH/rB:;;;s4;s4;s4;s4;s7;s8;s8;;s10s12;s11s12;s9;s9;s12;s2s16;s3s15;s1s18s19;s7;s10;s11;s13;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2957125 0.0875959 0.0841107 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= 11476 NPrTT= 56043 LenC2= 9724 LenP2D= 29753. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 245 RedAO= T EigKep= 5.21D-04 NBF= 245 NBsUse= 245 1.00D-06 EigRej= -1.00D+00 NBFU= 245 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 228 229 229 229 230 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -2034.19682697083 -2033.73960572524 0.457221245593 -2034.22785959133 -0.488253866090 -2034.45693256017 -0.229072968841 -2034.77021494814 -0.313282387971 -2034.77089892000 -0.000683971855 -2034.83980244802 -0.068903528024 -2034.84865596158 -0.008853513554 -2034.84959552281 -0.000939561236 -2034.84988345568 -0.000287932870 -2034.84989529877 -0.000011843089 -2034.84989843128 -0.000003132507 -2034.84989887023 -0.000000438952 -2034.84989892174 -0.000000051506 -2034.84989893244 -0.000000010702 -2034.84989893309 -0.000000000653 -2034.84989893331 -0.000000000220 -2034.84989893329 0.000000000023 -2034.84989893 18 2.019802922630e+03 -8.441199916155e+03 2.563648574173e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 202021 IEndB= 202021 NGot= 402653184 MDV= 402528074 LenX= 402528074 LenY= 402467608 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 402652635 using IRadAn= 2. Defaulting to unpruned grid for atomic number 53. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 93 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 93 NMatS0= 93 NMatT0= 0 NMatD0= 93 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.45D-14 1.08D-09 XBig12= 5.45D+02 1.14D+01. AX will form 93 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.45D-14 1.08D-09 XBig12= 1.57D+02 2.12D+00. 90 vectors produced by pass 2 Test12= 1.45D-14 1.08D-09 XBig12= 8.31D-01 2.17D-01. 90 vectors produced by pass 3 Test12= 1.45D-14 1.08D-09 XBig12= 9.63D-04 4.56D-03. 79 vectors produced by pass 4 Test12= 1.45D-14 1.08D-09 XBig12= 2.90D-07 7.17D-05. 19 vectors produced by pass 5 Test12= 1.45D-14 1.08D-09 XBig12= 6.82D-11 8.75D-07. 3 vectors produced by pass 6 Test12= 1.45D-14 1.08D-09 XBig12= 1.78D-14 1.31D-08. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 464 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 227.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 287.312 21.789 201.437 7.949 18.100 193.176 472.239 96.052 393.313 35.099 75.348 439.750 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3323.600S 2018-03-29T06:26:01.000+02:00 -100.72124 -100.71881 -88.33363 -18.78858 -18.78708 -14.06040 -9.99633 -9.99477 -9.99266 -9.97872 -9.97838 -9.95588 -9.95272 -9.95211 -9.94310 -9.94200 -9.94175 -9.93523 -9.91844 -9.20025 -9.19782 -7.92368 -7.02635 -7.02391 -7.01221 -7.01162 -7.00983 -7.00915 -5.94331 -5.94256 -5.94057 -1.00457 -0.90766 -0.87809 -0.83741 -0.82485 -0.80800 -0.76298 -0.74878 -0.71808 -0.71617 -0.69010 -0.68105 -0.64915 -0.62658 -0.59138 -0.57969 -0.57501 -0.55359 -0.51697 -0.50761 -0.48213 -0.45824 -0.45432 -0.44850 -0.44452 -0.42394 -0.41987 -0.41687 -0.41234 -0.40882 -0.40212 -0.39089 -0.36928 -0.36124 -0.35525 -0.35303 -0.35082 -0.33793 -0.33455 -0.32833 -0.29149 -0.28786 -0.28145 -0.27639 -0.27060 -0.26893 -0.26367 -0.26235 -0.25922 -0.24942 -0.23751 -0.23439 -0.20996 -0.10834 -0.09582 -0.09391 -0.07816 -0.06889 -0.06303 -0.03912 -0.02465 -0.01592 -0.00610 -0.00257 0.04638 0.04796 0.05003 0.05693 0.05889 0.06876 0.07607 0.08820 0.10518 0.11183 0.12181 0.12689 0.13524 0.14633 0.15204 0.15682 0.16666 0.17615 0.18347 0.18803 0.20435 0.22181 0.23486 0.24113 0.25214 0.25407 0.26214 0.27281 0.27707 0.28734 0.29934 0.30686 0.31650 0.31909 0.32225 0.32750 0.33591 0.34266 0.35207 0.35385 0.35940 0.36562 0.36824 0.37318 0.37641 0.38326 0.38380 0.38934 0.39287 0.39837 0.42072 0.42758 0.43903 0.45861 0.46296 0.46417 0.47536 0.48057 0.49366 0.50493 0.51568 0.52486 0.54382 0.55926 0.57980 0.58527 0.59135 0.59662 0.60243 0.62190 0.63469 0.64399 0.65609 0.65916 0.66705 0.67380 0.68814 0.69695 0.71137 0.71549 0.72755 0.75276 0.75701 0.76008 0.76905 0.79719 0.81871 0.84343 0.85905 0.86816 0.89102 0.90208 0.91454 0.93305 0.94959 0.95956 0.97676 0.98595 0.99386 1.00010 1.01769 1.04200 1.04858 1.07801 1.09330 1.11715 1.14971 1.17252 1.19660 1.21466 1.25159 1.27946 1.32346 1.36633 1.39846 1.43288 1.46448 1.55970 5.03995 5.05538 5.13057 5.86026 5.86467 5.88076 5.89425 5.90786 5.92244 7.37224 8.76980 8.85205 13.09370 22.22240 22.25972 22.49672 22.50732 22.51584 22.53772 22.58241 22.62359 22.63262 22.65558 22.66945 22.74427 22.76069 31.48380 41.42454 41.42900 191.61623 217.68858 217.76479 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 I Cl Cl 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 0.188711 -0.014139 -0.014494 1.003408 -0.530495 -0.502337 -0.756278 -0.035499 0.624628 -0.243117 -0.223360 0.452863 -0.392086 -0.338945 -0.360043 -0.430372 -0.795980 0.027415 0.002455 -0.381697 0.358837 0.285091 0.277877 0.248500 0.248890 0.319563 0.267713 0.241313 0.230325 0.241254 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 I Cl Cl S O O N C C C C C C C C C C C C C 0.188711 -0.014139 -0.014494 1.003408 -0.530495 -0.502337 -0.397441 -0.035499 0.624628 0.041974 0.054517 0.452863 -0.143586 -0.090056 -0.040480 -0.162658 -0.083087 0.027415 0.002455 -0.381697 0.00000 -1.13795403e+00 1.65864778e+00 -1.53769365e+00 2.87311631e+02 2.17892464e+01 2.01437048e+02 7.94944209e+00 1.81001197e+01 1.93176418e+02 -12.7926 -2.8732 -0.0017 -0.0005 -0.0003 3.9235 4.5188 8.2473 13.7165 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -12.4932 6.4205 13.4708 37.5505 45.5090 73.7006 80.9757 127.7177 132.5089 139.7282 164.9657 171.2066 176.4129 188.8157 200.1699 230.0338 266.5669 276.4262 297.9489 304.7138 343.9592 370.0999 381.1968 400.8120 407.9941 421.0180 444.0737 470.9261 508.4799 517.0655 579.0563 585.2888 620.2600 627.7634 675.4133 693.7880 706.6204 761.6112 776.4703 809.1506 827.7502 844.9247 851.8100 898.3778 920.7932 953.2360 961.1546 981.4036 986.6180 987.0440 996.0165 1050.1157 1051.2856 1123.0060 1126.1991 1187.4824 1190.5827 1220.1966 1234.5297 1299.2995 1305.5177 1356.3211 1380.7007 1391.9306 1402.1560 1403.0126 1430.6032 1469.6736 1472.3840 1475.2313 1534.3659 1588.7162 1592.8031 1595.0232 2984.8813 3064.3785 3095.9849 3139.6823 3141.8363 3163.4326 3165.7078 3168.1454 3171.0878 3537.8873 1.3561 3.9378 4.8142 3.9298 13.3147 8.2644 9.1506 6.0789 6.6690 32.4022 26.5575 16.7134 7.2070 9.5928 6.5339 8.4330 2.8618 11.4346 5.2845 6.2236 1.4794 4.1651 6.7419 7.7365 2.8503 12.3813 8.1944 6.3470 3.3585 5.3157 5.4105 5.4360 6.9883 7.7027 6.9008 3.4083 3.3190 9.9210 5.1715 11.0568 1.3794 1.2498 1.5620 1.4424 7.3169 10.7761 1.3073 1.4014 2.7665 4.1691 2.2231 2.4668 1.5867 1.3218 1.9044 1.1991 1.7023 3.0278 1.6284 1.2662 2.4268 3.6219 4.4390 3.1168 1.3718 2.6856 4.1145 1.0450 2.3328 1.1115 7.7910 6.7742 6.0992 6.6469 1.0377 1.0974 1.0990 1.0895 1.0890 1.0963 1.0926 1.0957 1.0939 1.0783 0.0001 0.0001 0.0005 0.0033 0.0162 0.0264 0.0354 0.0584 0.0690 0.3727 0.4258 0.2886 0.1321 0.2015 0.1542 0.2629 0.1198 0.5148 0.2764 0.3405 0.1031 0.3361 0.5772 0.7323 0.2795 1.2931 0.9521 0.8293 0.5116 0.8373 1.0689 1.0972 1.5841 1.7885 1.8548 0.9666 0.9764 3.3906 1.8370 4.2652 0.5568 0.5257 0.6677 0.6859 3.6551 5.7691 0.7116 0.7953 1.5867 2.3931 1.2994 1.6027 1.0332 0.9822 1.4231 0.9962 1.4217 2.6560 1.4622 1.2594 2.4370 3.9256 4.9858 3.5580 1.5890 3.1147 4.9614 1.3299 2.9796 1.4252 10.8069 10.0740 9.1168 9.9633 5.4472 6.0718 6.2064 6.3278 6.3335 6.4638 6.4512 6.4796 6.4812 7.9520 0.2306 1.4698 0.6186 0.0573 0.1640 1.4023 1.5007 3.1063 1.3150 0.9516 0.2061 0.4895 8.1598 2.3863 1.5335 14.0668 57.3346 0.8096 18.5825 3.8271 64.9718 4.2123 16.5128 11.7642 0.1435 70.9068 11.8376 36.3611 102.2410 0.5416 2.2768 31.5505 1.9465 44.3609 115.4839 14.2037 6.4918 93.1319 18.7670 152.8640 29.6354 0.1691 32.1084 39.3399 51.0394 62.3662 2.4230 0.9169 10.1463 15.4003 4.9593 27.2725 14.2935 14.4470 26.8454 16.5121 19.2682 7.8524 11.9738 3.2558 90.0545 29.5619 2.5296 10.0206 14.8639 43.9612 206.8639 14.6465 21.4073 17.2282 81.9487 212.6980 17.3846 1.8075 19.1306 13.4463 16.3402 8.3665 6.8697 3.3822 2.1638 5.8156 6.2497 77.9387 53 17 17 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 0.00 0.00 0.00 -0.02 0.04 -0.02 0.02 -0.04 0.02 0.00 0.01 0.01 -0.01 0.01 0.02 0.00 0.02 0.01 0.00 -0.01 0.02 0.00 0.00 -0.01 0.00 -0.01 0.01 -0.02 -0.01 0.01 0.04 0.01 -0.04 0.01 0.00 -0.04 -0.02 -0.01 -0.01 0.05 0.01 -0.06 0.01 -0.02 0.02 -0.01 0.01 0.00 -0.02 -0.01 -0.03 -0.01 0.01 0.00 0.01 -0.02 0.02 0.00 0.00 0.01 -0.01 0.01 0.00 -0.04 -0.02 0.03 0.06 0.02 -0.05 -0.03 -0.02 0.01 0.08 0.02 -0.08 0.02 -0.04 0.03 -0.02 0.03 0.00 -0.06 0.21 0.50 0.43 0.02 -0.32 -0.49 -0.28 -0.23 -0.04 0.03 -0.01 -0.08 0.10 -0.04 0.04 -0.10 0.06 -0.01 -0.01 0.03 -0.02 0.00 0.04 -0.02 0.01 0.03 0.01 -0.07 0.08 0.04 -0.01 -0.01 0.00 -0.04 0.05 0.05 -0.01 -0.02 0.06 0.00 -0.03 0.11 -0.01 -0.07 0.08 -0.01 -0.05 0.09 0.00 -0.06 0.02 -0.08 0.06 -0.04 0.01 0.02 0.18 0.00 -0.12 -0.04 0.03 0.00 0.01 -0.05 0.04 -0.02 0.00 0.01 -0.01 -0.03 0.03 0.03 -0.02 0.00 0.05 0.00 -0.02 0.09 -0.02 -0.05 0.10 0.00 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