Gaussian 09 GINC-KIMIK2034 CBGUSER 000074475 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 371.1091999999999 0 1 AuxInfo=1/0/N:16,17,20,21,14,15,12,13,22,23,18,19,1,2,10,11,6,8,7,9,4,5,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18,19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.1,18.1,19.1,20.1,21.1,22.1/rA:29ClClSO1O1O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;s3;s3;;;;;s6s8;s7s9;s3;s3;s12;s13;s12;s13;s10s14;s11s15;s16;s17;s1s18s20;s2s19s21;s14;s15;s16;s17;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23943.inp" -scrdir="/scratch/" chk=000074475.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000074475 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 35 35 32 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 2 3 3 3 3 6 7 8 9 10 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 20 21 21 22 23 4 5 12 13 10 11 10 11 18 19 14 16 15 17 18 24 19 25 20 26 21 27 22 23 22 28 23 29 1.7286 1.7287 1.4561 1.4571 1.746 1.7728 1.2531 1.2531 1.2529 1.253 1.4236 1.4235 1.3948 1.3949 1.3816 1.3817 1.3949 1.087 1.395 1.0861 1.3949 1.0864 1.3948 1.0854 1.3948 1.3948 1.3948 1.0871 1.3948 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 4 4 4 5 5 12 6 6 8 7 7 9 3 3 14 3 3 15 12 12 18 13 13 19 12 12 20 13 13 21 10 10 14 11 11 15 16 16 22 17 17 23 1 1 18 2 2 19 3 3 3 3 3 3 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 5 12 13 12 13 13 8 18 18 9 19 19 14 16 16 15 17 17 18 24 24 19 25 25 20 26 26 21 27 27 14 22 22 15 23 23 22 28 28 23 29 29 18 20 20 19 21 21 119.7796 106.3643 107.7511 109.0957 104.975 108.483 122.3237 118.8338 118.8425 122.3153 118.8405 118.8442 120.0311 119.9772 119.9917 119.0622 119.0147 121.923 120.005 118.8415 121.1521 119.0371 119.6335 121.3274 120.0072 121.3468 118.6442 119.0373 122.1324 118.8276 118.39 121.613 119.997 118.3882 121.6136 119.9982 119.9941 119.0693 120.9366 120.0001 119.0663 120.9335 121.7665 118.2285 120.005 121.7646 118.2311 120.0043 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 5 13 13 4 4 5 5 12 12 6 6 8 8 7 7 9 9 3 3 16 16 3 3 14 14 3 3 17 17 3 3 15 15 12 12 24 24 13 13 25 25 12 12 26 26 13 13 27 27 10 10 14 14 11 11 15 15 16 16 28 28 17 17 29 29 3 3 3 3 3 3 3 3 3 3 3 3 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 12 12 12 12 12 12 13 13 13 13 13 13 18 18 18 18 19 19 19 19 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 23 14 16 14 16 14 16 15 17 15 17 15 17 14 22 14 22 15 23 15 23 18 24 18 24 20 26 20 26 19 25 19 25 21 27 21 27 10 22 10 22 11 23 11 23 22 28 22 28 23 29 23 29 1 20 1 20 2 21 2 21 1 18 1 18 2 19 2 19 -154.2768 25.6665 -23.7778 156.1655 90.053 -90.0037 -24.7094 155.2319 -153.4249 26.5163 90.0572 -90.0015 -0.0052 -179.9881 179.9789 -0.004 0.0045 -179.9962 179.9837 -0.017 179.9365 -0.4934 -0.0068 179.5633 -179.9318 0.5759 0.0116 -179.4808 179.9358 -0.5748 -0.0037 179.4857 -179.9393 0.6669 0.0002 -179.3936 -179.9879 -0.0047 0.4521 -179.5648 -179.996 0.0047 0.5236 -179.4757 -0.0047 -179.9046 179.5012 -0.3986 0.0023 -179.8743 179.4163 -0.4603 0.0337 179.9942 -179.9489 0.0116 0.0522 179.9984 -179.9485 -0.0023 179.955 -0.0068 -0.147 179.8911 179.9468 -0.0012 -0.1789 179.873 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 156 174 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 29 29 29 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= 13203 NPrTT= 66928 LenC2= 10576 LenP2D= 32693. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 4.57D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00171 0.00309 0.00739 0.01404 0.01700 0.01750 0.01901 0.01944 0.02119 0.02135 0.02154 0.02157 0.02159 0.02165 0.02175 0.02191 0.02196 0.02241 0.02306 0.02337 0.02342 0.02800 0.09616 0.09800 0.09977 0.10234 0.13016 0.13868 0.15252 0.15812 0.15968 0.15996 0.16004 0.16390 0.18177 0.18997 0.22400 0.22484 0.23375 0.23580 0.24007 0.24481 0.24639 0.24959 0.24997 0.25009 0.25031 0.25072 0.25957 0.27994 0.29125 0.32234 0.32646 0.35089 0.35145 0.35153 0.35239 0.35261 0.35354 0.36409 0.39007 0.40081 0.42011 0.42513 0.42765 0.44027 0.45021 0.46164 0.46467 0.46545 0.47122 0.48372 0.50073 0.50863 0.51834 0.69985 0.74536 0.81815 0.82198 0.82243 0.93055 RFO step: Lambda=-4.92906842D-08. 1 2 0.00056361 0.00000014 0.00000008 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 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 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 3.40036 3.40038 3.08746 3.08733 3.59044 3.59038 2.44077 2.44076 2.42569 2.42572 2.81672 2.81661 2.63756 2.65434 2.63759 2.65433 2.67106 2.06884 2.67100 2.06885 2.66354 2.06899 2.66359 2.06899 2.68123 2.68116 2.67290 2.06621 2.67284 2.06620 2.17846 1.85235 1.85961 1.85982 1.85247 1.83558 2.18078 2.03226 2.06984 2.18090 2.03229 2.06969 2.06087 2.06555 2.15496 2.06066 2.06569 2.15502 2.05837 2.13079 2.09369 2.05823 2.13064 2.09398 2.05816 2.10559 2.11924 2.05818 2.10571 2.11910 2.02338 2.15833 2.10147 2.02355 2.15806 2.10157 2.10322 2.10105 2.07892 2.10311 2.10109 2.07899 2.15240 2.04054 2.08975 2.15210 2.04079 2.08980 -2.73782 0.34149 -0.38308 2.69623 1.57869 -1.62518 -0.38065 2.69845 -2.73532 0.34378 1.58090 -1.62319 -0.52768 2.61735 2.58868 -0.54948 -0.53029 2.61483 2.58563 -0.55243 3.09235 -0.02100 0.01647 -3.09688 -3.10783 0.01254 -0.03211 3.08826 3.09194 -0.02142 0.01628 -3.09708 -3.10761 0.01262 -0.03213 3.08809 -3.12877 0.00951 -0.01480 3.12348 -3.12830 0.00989 -0.01432 3.12386 0.02183 -3.12110 -3.09836 0.04189 0.02187 -3.12110 -3.09819 0.04203 -0.05743 3.11930 3.08774 -0.01872 -0.05760 3.11882 3.08768 -0.01908 -3.10609 0.00258 0.03683 -3.13769 -3.10620 0.00274 0.03674 -3.13750 0.00000 0.00000 0.00003 0.00005 -0.00008 -0.00007 0.00001 0.00000 0.00003 0.00003 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00003 -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 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00004 -0.00001 0.00000 -0.00017 -0.00024 0.00001 0.00000 0.00002 0.00003 0.00000 0.00002 0.00003 0.00002 0.00004 0.00001 -0.00002 0.00001 -0.00003 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00003 -0.00001 -0.00003 -0.00006 -0.00001 0.00019 0.00003 0.00000 -0.00003 0.00001 0.00001 -0.00002 0.00004 0.00003 -0.00007 0.00007 0.00002 -0.00009 0.00004 -0.00001 -0.00002 0.00005 0.00000 -0.00005 0.00003 0.00002 -0.00006 0.00004 -0.00002 -0.00002 -0.00001 -0.00001 0.00002 -0.00003 0.00001 0.00002 0.00002 -0.00002 0.00000 0.00003 -0.00002 0.00000 -0.00001 0.00005 -0.00004 0.00001 0.00004 -0.00005 0.00006 -0.00001 -0.00004 -0.00011 0.00001 -0.00006 -0.00032 -0.00039 -0.00025 -0.00032 -0.00027 -0.00034 0.00066 0.00060 0.00066 0.00060 0.00067 0.00059 0.00074 0.00066 -0.00012 -0.00011 -0.00005 -0.00003 0.00015 0.00010 0.00008 0.00003 -0.00015 -0.00011 -0.00008 -0.00004 0.00017 0.00015 0.00010 0.00008 -0.00005 0.00001 -0.00006 -0.00001 -0.00007 0.00001 -0.00011 -0.00003 -0.00006 -0.00007 -0.00002 -0.00003 -0.00003 -0.00006 -0.00002 -0.00004 0.00024 0.00006 0.00017 0.00000 0.00014 0.00013 0.00006 0.00005 -0.00013 0.00003 -0.00012 0.00004 -0.00004 -0.00004 -0.00002 -0.00002 0.00000 -0.00001 0.00005 0.00008 -0.00025 -0.00024 0.00000 -0.00001 0.00003 0.00002 -0.00002 -0.00002 0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 0.00005 -0.00006 -0.00008 0.00002 -0.00002 -0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00004 -0.00003 -0.00001 -0.00004 0.00002 0.00001 -0.00001 0.00003 -0.00003 0.00001 -0.00001 -0.00001 0.00002 -0.00004 0.00003 0.00004 -0.00007 0.00004 0.00000 -0.00002 0.00002 -0.00002 -0.00001 0.00003 0.00000 -0.00002 0.00002 0.00002 -0.00001 -0.00001 0.00007 -0.00004 -0.00003 0.00025 0.00020 0.00029 0.00024 0.00022 0.00016 -0.00026 -0.00029 -0.00027 -0.00029 -0.00027 -0.00029 -0.00034 -0.00044 -0.00054 -0.00065 -0.00021 -0.00035 -0.00023 -0.00037 -0.00008 0.00011 -0.00002 0.00017 -0.00002 -0.00009 -0.00008 -0.00014 -0.00001 0.00014 0.00001 0.00016 -0.00005 -0.00006 -0.00007 -0.00008 0.00006 0.00017 -0.00012 -0.00002 -0.00011 0.00003 -0.00026 -0.00012 0.00004 0.00002 0.00010 0.00008 0.00009 0.00006 0.00010 0.00008 0.00002 -0.00010 -0.00009 -0.00021 -0.00004 0.00014 -0.00019 -0.00001 -0.00001 0.00010 0.00001 0.00012 0.00012 -0.00005 0.00014 -0.00002 -0.00004 -0.00005 0.00004 0.00008 -0.00041 -0.00048 0.00000 -0.00001 0.00005 0.00005 -0.00003 -0.00001 0.00004 0.00001 0.00004 0.00000 -0.00004 0.00001 -0.00004 0.00000 0.00001 0.00000 0.00001 0.00001 0.00002 0.00003 -0.00001 0.00000 -0.00001 0.00000 -0.00003 -0.00001 0.00003 -0.00001 -0.00007 0.00012 0.00005 -0.00002 -0.00004 0.00002 -0.00001 -0.00001 0.00003 0.00002 -0.00006 0.00011 -0.00001 -0.00010 0.00000 0.00001 -0.00001 0.00005 0.00003 -0.00008 0.00005 0.00001 -0.00006 0.00006 -0.00006 0.00000 0.00002 -0.00008 0.00006 -0.00003 -0.00001 0.00004 0.00000 -0.00003 0.00003 0.00003 -0.00005 0.00002 0.00002 0.00004 -0.00005 0.00007 0.00000 -0.00007 0.00031 0.00018 0.00025 0.00013 0.00023 0.00010 -0.00059 -0.00068 -0.00053 -0.00062 -0.00054 -0.00063 0.00032 0.00015 0.00011 -0.00005 0.00046 0.00024 0.00051 0.00029 -0.00020 0.00000 -0.00007 0.00013 0.00013 0.00002 0.00000 -0.00011 -0.00016 0.00003 -0.00007 0.00012 0.00012 0.00009 0.00003 0.00000 0.00001 0.00018 -0.00019 -0.00002 -0.00018 0.00004 -0.00036 -0.00015 -0.00002 -0.00005 0.00008 0.00005 0.00005 0.00001 0.00008 0.00003 0.00025 -0.00003 0.00008 -0.00021 0.00010 0.00027 -0.00014 0.00004 -0.00014 0.00013 -0.00011 0.00016 0.00008 -0.00008 0.00012 -0.00004 3.40031 3.40033 3.08750 3.08741 3.59003 3.58990 2.44078 2.44074 2.42574 2.42578 2.81669 2.81660 2.63760 2.65434 2.63763 2.65433 2.67102 2.06884 2.67096 2.06885 2.66356 2.06900 2.66360 2.06899 2.68124 2.68119 2.67289 2.06621 2.67283 2.06620 2.17843 1.85233 1.85964 1.85982 1.85240 1.83570 2.18083 2.03224 2.06981 2.18092 2.03227 2.06968 2.06091 2.06557 2.15490 2.06076 2.06568 2.15492 2.05837 2.13080 2.09367 2.05827 2.13067 2.09390 2.05820 2.10560 2.11918 2.05824 2.10564 2.11910 2.02340 2.15825 2.10153 2.02352 2.15804 2.10161 2.10322 2.10102 2.07895 2.10314 2.10104 2.07901 2.15242 2.04058 2.08969 2.15218 2.04078 2.08973 -2.73751 0.34168 -0.38283 2.69636 1.57892 -1.62508 -0.38124 2.69777 -2.73584 0.34316 1.58036 -1.62382 -0.52736 2.61750 2.58879 -0.54954 -0.52983 2.61507 2.58614 -0.55214 3.09215 -0.02099 0.01639 -3.09675 -3.10770 0.01256 -0.03211 3.08815 3.09177 -0.02140 0.01621 -3.09696 -3.10749 0.01271 -0.03211 3.08810 -3.12875 0.00969 -0.01499 3.12346 -3.12847 0.00992 -0.01468 3.12371 0.02181 -3.12115 -3.09828 0.04194 0.02192 -3.12109 -3.09811 0.04206 -0.05717 3.11927 3.08782 -0.01892 -0.05750 3.11910 3.08754 -0.01905 -3.10623 0.00271 0.03672 -3.13753 -3.10613 0.00266 0.03687 -3.13754 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000084 0.000013 0.001870 0.000564 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.746436e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 3 3 3 3 6 7 8 9 10 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 20 21 21 22 23 4 5 12 13 10 11 10 11 18 19 14 16 15 17 18 24 19 25 20 26 21 27 22 23 22 28 23 29 1.7994 1.7994 1.6338 1.6337 1.9 1.8999 1.2916 1.2916 1.2836 1.2836 1.4905 1.4905 1.3957 1.4046 1.3958 1.4046 1.4135 1.0948 1.4134 1.0948 1.4095 1.0949 1.4095 1.0949 1.4188 1.4188 1.4144 1.0934 1.4144 1.0934 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 4 4 4 5 5 12 6 6 8 7 7 9 3 3 14 3 3 15 12 12 18 13 13 19 12 12 20 13 13 21 10 10 14 11 11 15 16 16 22 17 17 23 1 1 18 2 2 19 3 3 3 3 3 3 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 5 12 13 12 13 13 8 18 18 9 19 19 14 16 16 15 17 17 18 24 24 19 25 25 20 26 26 21 27 27 14 22 22 15 23 23 22 28 28 23 29 29 18 20 20 19 21 21 124.8164 106.1316 106.5478 106.5601 106.1386 105.1712 124.9492 116.44 118.5933 124.9562 116.4414 118.5843 118.0794 118.3471 123.47 118.0669 118.3551 123.4738 117.9356 122.0852 119.9594 117.9276 122.0766 119.976 117.9237 120.6414 121.4235 117.9248 120.6481 121.4155 115.9312 123.6632 120.4053 115.9412 123.6475 120.411 120.5054 120.3811 119.1135 120.4994 120.3833 119.1173 123.3234 116.9142 119.7337 123.3064 116.9286 119.7368 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 5 5 13 13 4 4 5 5 12 12 6 6 8 8 7 7 9 9 3 3 16 16 3 3 14 14 3 3 17 17 3 3 15 15 12 12 24 24 13 13 25 25 12 12 26 26 13 13 27 27 10 10 14 14 11 11 15 15 16 16 28 28 17 17 29 3 3 3 3 3 3 3 3 3 3 3 3 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 12 12 12 12 12 12 13 13 13 13 13 13 18 18 18 18 19 19 19 19 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 14 16 14 16 14 16 15 17 15 17 15 17 14 22 14 22 15 23 15 23 18 24 18 24 20 26 20 26 19 25 19 25 21 27 21 27 10 22 10 22 11 23 11 23 22 28 22 28 23 29 23 29 1 20 1 20 2 21 2 21 1 18 1 18 2 19 2 -156.8654 19.5662 -21.949 154.4826 90.4522 -93.1161 -21.8094 154.6098 -156.7221 19.6971 90.5789 -93.0019 -30.2337 149.9629 148.3202 -31.4832 -30.3836 149.8189 148.1455 -31.652 177.1783 -1.2032 0.9434 -177.4381 -178.0654 0.7187 -1.8399 176.9442 177.1549 -1.2275 0.9329 -177.4495 -178.053 0.723 -1.8412 176.9348 -179.2652 0.545 -0.848 178.9623 -179.2381 0.5665 -0.8204 178.9842 1.2509 -178.8259 -177.5232 2.4 1.2529 -178.8258 -177.5131 2.4082 -3.2903 178.7225 176.9147 -1.0725 -3.3002 178.6955 176.9109 -1.0934 -177.9658 0.1481 2.11 -179.7761 -177.9724 0.1569 2.1053 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 371.1091999999999 AuxInfo=1/0/N:16,17,20,21,14,15,12,13,22,23,18,19,1,2,10,11,6,8,7,9,4,5,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18,19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.1,18.1,19.1,20.1,21.1,22.1/rA:29ClClSO1O1O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;s3;s3;;;;;s6s8;s7s9;s3;s3;s12;s13;s12;s13;s10s14;s11s15;s16;s17;s1s18s20;s2s19s21;s14;s15;s16;s17;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.172759 0.000000 6.263711 6.263832 0.000000 6.807837 6.859279 1.456099 0.000000 6.889275 6.777106 1.457097 2.520096 0.000000 4.314412 9.013924 5.203315 6.417688 4.899372 0.000000 9.013889 4.314375 5.203358 4.873538 6.397899 9.392987 0.000000 2.571792 10.068667 6.275123 7.241602 6.385658 2.195225 9.895335 0.000000 10.068602 2.571687 6.275183 6.355899 7.215044 9.895288 2.195255 10.590760 0.000000 3.061898 9.134449 5.142414 6.201494 5.164755 1.253078 9.047057 1.252927 9.724804 0.000000 9.134302 3.061848 5.142339 5.135776 6.177157 9.046916 1.253097 9.724716 1.253043 8.830672 0.000000 4.517844 7.016866 1.745963 2.569272 2.614588 4.088905 5.863903 4.720137 6.987918 3.704315 5.874055 0.000000 7.031127 4.491098 1.772831 2.614805 2.569249 5.877459 4.075300 7.001671 4.697338 5.888710 3.684217 2.855499 0.000000 4.022874 7.501943 2.726084 3.820593 2.973473 2.694258 6.997512 3.556224 7.858047 2.420891 6.844002 1.394828 3.650404 0.000000 7.501873 4.022986 2.726071 2.945977 3.799425 6.997486 2.694288 7.858050 3.556301 6.844113 2.420825 3.631717 1.381630 4.645183 0.000000 3.990656 7.518360 2.725427 2.917095 3.863135 4.923146 5.654842 4.958044 7.057104 4.212884 5.911265 1.394913 3.649265 2.415886 3.966413 0.000000 7.518345 3.990787 2.725496 3.841962 2.889165 5.654786 4.923231 7.057093 4.958112 5.911352 4.212845 3.630604 1.381723 3.966446 2.415982 4.643368 0.000000 2.733530 8.403107 4.024191 4.949828 4.351333 2.305956 7.819086 2.305931 8.697120 1.423591 7.721134 2.416037 4.864204 1.394902 5.701727 2.789666 5.163698 0.000000 8.403106 2.733570 4.024215 4.322050 4.923986 7.819084 2.305964 8.697174 2.305962 7.721277 1.423492 4.847780 2.392848 5.701757 1.394950 5.163717 2.789725 6.684526 0.000000 2.685965 8.417830 4.023746 4.291029 5.001646 4.721937 6.644557 4.153749 7.980866 3.730288 6.907886 2.416110 4.863380 2.789739 5.163776 1.394870 5.700228 2.415981 6.231954 0.000000 8.417699 2.686077 4.023744 4.976062 4.261080 6.644461 4.721884 7.980783 4.153707 6.907898 3.730143 4.846842 2.392842 5.163719 2.789723 5.700097 1.394847 6.231828 2.415920 6.683088 0.000000 1.728581 8.826264 4.535734 5.138856 5.198134 3.582764 7.663584 2.760624 8.752875 2.460454 7.749531 2.789771 5.368758 2.415939 5.920541 2.415886 5.919748 1.394826 6.917112 1.394838 6.916318 0.000000 8.826119 1.728688 4.535747 5.169175 5.109341 7.663479 3.582729 8.752791 2.760603 7.749542 2.460342 5.352679 2.762916 5.920479 2.415963 5.919640 2.415920 6.916981 1.394789 6.916318 1.394815 7.364535 0.000000 4.899808 7.384715 2.848481 4.143731 2.579213 2.391144 7.400013 3.901158 8.055036 2.653742 7.100917 2.142421 3.653967 1.087024 4.858139 3.393060 3.641692 2.167063 5.832223 3.876587 4.865642 3.408652 5.835265 0.000000 7.381688 4.900858 2.845036 2.552154 4.125746 7.396466 2.394573 8.051666 3.903796 7.097550 2.656342 3.633068 2.138305 4.854527 1.086073 3.638547 3.391053 5.828734 2.168141 4.862781 3.875562 5.832138 3.408900 5.247388 0.000000 4.825587 7.441907 2.892174 2.574738 4.216022 5.989362 4.987717 6.019888 6.634780 5.299174 5.442084 2.168583 3.692798 3.409284 3.676291 1.086400 4.893927 3.875825 4.894989 2.139809 5.864725 3.391077 5.865128 4.299698 3.075323 0.000000 7.438769 4.826894 2.888751 4.197473 2.547178 4.985784 5.987887 6.632350 6.019634 5.439699 5.298185 3.671881 2.163951 3.673023 3.407297 4.890197 1.085427 4.891894 3.874957 5.861253 2.140977 5.861896 3.391465 3.075120 4.294768 5.320588 0.000000 2.833525 8.976526 4.870398 4.897388 5.953626 5.696789 6.802908 4.836024 8.273515 4.620939 7.216407 3.394878 5.636547 3.876720 5.719351 2.144971 6.567336 3.407337 6.734153 1.087086 7.467658 2.164802 7.541542 4.963464 5.266255 2.443846 6.827464 0.000000 8.976152 2.833593 4.870455 5.929300 4.867594 6.802604 5.696757 8.273170 4.835963 7.216177 4.620816 5.621400 3.374193 5.719163 3.876754 6.567098 2.144959 6.733826 3.407303 7.467496 1.087136 7.541338 2.164790 5.268526 4.962471 6.830866 2.446379 8.297309 0.000000 0.3568496 0.0972535 0.0964301 -18.81795 -18.81763 -18.77545 -18.77529 -14.24437 -14.24268 -10.03132 -10.02896 -10.01911 -10.01706 -9.98957 -9.98636 -9.98587 -9.98330 -9.98287 -9.98000 -9.97689 -9.97490 -9.23257 -9.23060 -7.95379 -7.05860 -7.05663 -7.04515 -7.04315 -7.04243 -7.04048 -5.97360 -5.97046 -5.96909 -1.17434 -1.17270 -1.11313 -1.00409 -1.00246 -0.99106 -0.89827 -0.89709 -0.84643 -0.84117 -0.80933 -0.80427 -0.76910 -0.75032 -0.70466 -0.69681 -0.67395 -0.63470 -0.61910 -0.61218 -0.55966 -0.54519 -0.52195 -0.52119 -0.52020 -0.51598 -0.50660 -0.50370 -0.50265 -0.49441 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2.960636 10.580067 6.374921 7.445437 6.320558 2.283727 10.031816 0.000000 10.584436 2.961151 6.373632 6.318002 7.443098 10.030063 2.283807 11.362458 0.000000 3.245207 9.346134 5.289240 6.493155 5.234786 1.291602 8.982936 1.283622 10.198075 0.000000 9.349910 3.244378 5.289095 5.233455 6.492354 8.981544 1.291594 10.198322 1.283638 9.060529 0.000000 4.582307 7.242940 1.899980 2.829177 2.836987 4.134622 5.868597 4.741553 7.257211 3.743890 6.046526 0.000000 7.242792 4.582249 1.899946 2.836786 2.829224 5.865441 4.135354 7.255835 4.740750 6.044589 3.743854 3.018137 0.000000 4.142314 7.691573 2.838035 4.074292 3.086674 2.759624 6.954761 3.569185 8.171635 2.462152 7.009552 1.395736 3.773942 0.000000 7.693268 4.142164 2.837837 3.085517 4.073754 6.952859 2.760482 8.171516 3.568509 7.008936 2.462210 3.775099 1.395750 4.761491 0.000000 4.075934 7.774067 2.849064 3.075827 4.082996 5.002291 5.615415 5.090448 7.361478 4.322167 6.088788 1.404615 3.811307 2.466460 4.118004 0.000000 7.772137 4.076059 2.849148 4.083363 3.076608 5.609813 5.002517 7.357405 5.089827 6.084437 4.322024 3.810225 1.404613 4.115200 2.466514 4.835550 0.000000 2.838316 8.615220 4.155333 5.197140 4.471162 2.367355 7.721519 2.387627 9.104594 1.490542 7.910280 2.407158 5.008455 1.413464 5.839726 2.833678 5.341499 0.000000 8.616905 2.838070 4.155088 4.470097 5.196605 7.718789 2.367317 9.103274 2.387480 7.908800 1.490486 5.009420 2.407041 5.839246 1.413431 5.344415 2.833581 6.848758 0.000000 2.746374 8.672704 4.160712 4.463155 5.205002 4.784268 6.535644 4.340401 8.375432 3.844034 7.098472 2.411190 5.027263 2.835842 5.320341 1.409485 5.900785 2.450396 6.421221 0.000000 8.671059 2.746565 4.160788 5.205162 4.463754 6.529643 4.783957 8.370507 4.340192 7.093688 3.843830 5.026567 2.411226 5.317674 2.835964 5.901453 1.409513 6.418341 2.450374 6.894075 0.000000 1.799391 9.065109 4.684583 5.361172 5.370069 3.637484 7.534537 2.958826 9.194454 2.565033 7.947898 2.785474 5.532933 2.457846 6.076487 2.451793 6.121436 1.418844 7.102888 1.414437 7.126857 0.000000 9.065040 1.799401 4.684448 5.369572 5.361151 7.529938 3.636814 9.190840 2.958982 7.944457 2.564763 5.533010 2.785381 6.074778 2.457854 6.123239 2.451716 7.101276 1.418806 7.128308 1.414406 7.572610 0.000000 5.015032 7.591184 2.967708 4.429831 2.652856 2.455341 7.423562 3.823766 8.373045 2.641285 7.295899 2.184019 3.796061 1.094782 4.996310 3.460882 3.805854 2.177604 5.990156 3.930392 5.037190 3.448371 6.008625 0.000000 7.594032 5.014942 2.967243 2.650813 4.428746 7.422855 2.457172 8.374509 3.823224 7.296596 2.641728 3.797771 2.183948 4.997147 1.094788 3.809435 3.460873 5.991725 2.177758 5.040859 3.930523 6.011426 3.448481 5.407861 0.000000 4.935602 7.726088 2.956386 2.609368 4.408711 6.066865 5.023634 6.164461 6.904348 5.415331 5.635023 2.176983 3.838232 3.449518 3.833613 1.094865 5.068033 3.927770 5.092047 2.189634 6.062233 3.451645 6.079611 4.354431 3.255901 0.000000 7.722921 4.935737 2.956680 4.409658 2.610959 5.016737 6.067194 6.899245 6.163707 5.629525 5.415177 3.836429 2.177049 3.829912 3.449601 5.067036 1.094861 5.088030 3.927663 6.060376 2.189571 6.076603 3.451525 3.251363 4.354434 5.460608 0.000000 2.836595 9.261558 5.026328 5.061963 6.184126 5.744061 6.704388 5.038399 8.710994 4.728277 7.435554 3.411224 5.822834 3.929146 5.905528 2.177382 6.787860 3.436182 6.955472 1.093391 7.701234 2.168188 7.781502 5.023681 5.476490 2.533607 7.041428 0.000000 9.258887 2.836984 5.026453 6.184512 5.062869 6.697068 5.743524 8.704483 5.038340 7.429463 4.728030 5.821712 3.411264 5.902208 3.929263 6.788007 2.177426 6.951643 3.436172 7.700525 1.093387 7.779150 2.168198 5.472119 5.023809 7.042858 2.533537 8.548290 0.000000 0.3325703 0.0925031 0.0911676 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= 241 242 242 242 242 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 13203 NPrTT= 66928 LenC2= 10415 LenP2D= 31958. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 5.61D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 236 236 237 239 239 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -2337.10644378608 -2335.84726180875 1.259181977337 -2335.06519899961 0.782062809134 -2335.47334283198 -0.408143832365 -2335.16169806422 0.311644767756 -2337.88177866589 -2.720080601671 -2337.67109614592 0.210682519973 -2337.89286151896 -0.221765373046 -2337.96911541918 -0.076253900215 -2337.97059291638 -0.001477497201 -2337.97092412927 -0.000331212889 -2337.97158020999 -0.000656080722 -2337.97161180671 -0.000031596720 -2337.97161468533 -0.000002878621 -2337.97163382000 -0.000019134664 -2337.97163350677 0.000000313226 -2337.97163413277 -0.000000625998 -2337.97163398769 0.000000145073 -2337.97163443815 -0.000000450456 -2337.97163451954 -0.000000081392 -2337.97163452065 -0.000000001103 -2337.97163452066 -0.000000000010 -2337.97163452075 -0.000000000089 -2337.97163452076 -0.000000000011 -2337.97163452 24 2.332968054344e+03 -1.019104071418e+04 3.182672492285e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=640284332. IVT= 234068 IEndB= 234068 NGot= 939524096 MDV= 308756713 LenX= 308756713 LenY= 308685516 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.30174424e-02 -2.61610845e-02 -9.68123292e-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 17 17 16 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 0.019673562 -0.031298918 -0.020485968 -0.019811984 0.031225650 -0.020874474 -0.007791280 0.003542061 -0.093382868 -0.048395664 -0.149025623 0.085409077 0.048106880 0.148466796 0.083725911 -0.015510739 0.047268661 0.020734244 0.015560722 -0.047234622 0.021132943 0.037297986 -0.002563921 -0.026051205 -0.037348825 0.002222606 -0.026148116 0.004830189 0.005417805 -0.001650226 -0.004936858 -0.004916893 -0.001769248 0.039762761 -0.006182033 -0.039228838 -0.016498230 -0.002088532 -0.024670065 -0.012767987 0.006995945 0.008703018 0.004344713 -0.010136154 0.003697538 -0.005078499 -0.011721881 -0.000474561 0.000382377 0.019358611 -0.005685316 -0.017220589 -0.009385489 0.010643615 0.015404820 0.008300644 0.009814942 -0.006082953 -0.007372291 0.003070418 0.005353685 0.009478368 0.002193016 -0.003957394 -0.004286153 0.002147342 0.004130943 0.004250270 0.002371975 0.004523371 0.006411863 0.000949372 -0.004074753 -0.006587565 0.001403237 -0.004538818 -0.002580086 0.004739847 0.004884845 0.002482532 0.005091862 0.002958692 -0.003130453 -0.002616719 -0.003200976 0.003088800 -0.002790753 0.149025623 0.032556090 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2338.06926208930 -2338.06929613323 -0.000034043927 -2338.06928454639 0.000011586833 -2338.06929663045 -0.000012084061 -2338.06929741156 -0.000000781110 -2338.06929744305 -0.000000031485 -2338.06929747566 -0.000000032607 -2338.06929747963 -0.000000003973 -2338.06929747975 -0.000000000121 -2338.06929747984 -0.000000000085 -2338.06929747975 0.000000000087 -2338.06929748 11 2.330071723090e+03 -1.002299602894e+04 3.100840109235e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=640284332. IVT= 234068 IEndB= 234068 NGot= 939524096 MDV= 308756713 LenX= 308756713 LenY= 308685516 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 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 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 V V V V V V V V V V -100.753156 -100.753147 -88.331231 -18.833991 -18.833984 -18.831191 -18.831177 -18.797050 -18.797046 -14.244567 -14.244555 -10.037228 -10.037201 -10.027269 -10.027247 -10.005045 -10.005027 -9.990185 -9.990174 -9.986475 -9.986471 -9.982543 -9.982538 -9.231928 -9.231920 -7.923185 -7.058417 -7.058408 -7.044053 -7.044043 -7.042699 -7.042692 -5.942999 -5.941057 -5.940382 -1.143541 -1.143532 -1.003238 -0.988516 -0.988512 -0.913087 -0.881268 -0.881204 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50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 0.74386 1.22397 0.97518 1.00945 1.10088 0.91989 1.79161 1.80132 1.79391 0.22796 0.22695 0.22801 0.78393 0.91067 0.81082 0.72030 0.88125 0.78106 0.74386 1.22397 0.97518 1.00945 1.10086 0.91992 1.79165 1.80139 1.79380 0.22796 0.22694 0.22802 0.78453 0.91152 0.80938 0.72120 0.88273 0.77876 0.74101 1.22740 0.97773 1.00497 1.12331 0.65127 1.79763 1.79687 1.79723 0.20929 0.20771 0.20932 0.70740 0.71346 0.69975 0.47599 0.28463 0.49355 1.13288 0.85888 0.98152 1.01574 1.21166 0.90337 1.14239 0.47639 0.33502 0.45199 1.13288 0.85888 0.98152 1.01578 1.21202 0.90133 1.14406 0.47653 0.33382 0.45290 1.13278 0.85880 0.99402 0.93122 1.28565 0.94603 1.04770 0.40439 0.21845 0.36551 1.13278 0.85880 0.99403 0.93122 1.28601 0.94589 1.04742 0.40458 0.21814 0.36556 1.13280 0.85875 0.99736 0.92997 0.89680 1.33994 1.03739 0.18601 0.42336 0.35540 1.13280 0.85875 0.99737 0.92996 0.89701 1.34077 1.03632 0.18609 0.42364 0.35502 1.15966 0.83050 0.89344 0.64651 0.96465 0.97270 0.97376 0.10257 0.13764 0.30971 1.15966 0.83050 0.89343 0.64656 0.96469 0.97272 0.97372 0.10269 0.13712 0.31014 1.17444 0.81387 0.74464 0.57128 0.82255 0.93029 0.81958 0.07341 -0.03646 0.13334 1.17444 0.81387 0.74465 0.57123 0.82270 0.93034 0.81939 0.07403 -0.03563 0.13197 1.17436 0.81395 0.75626 0.57801 0.84215 0.97658 0.80153 0.05606 0.21370 0.13317 1.17436 0.81395 0.75626 0.57800 0.84189 0.97578 0.80258 0.05631 0.21336 0.13332 1.17441 0.81403 0.75940 0.55813 0.88060 0.92666 0.79888 0.12632 0.06906 0.12851 1.17441 0.81403 0.75939 0.55806 0.88030 0.92649 0.79937 0.12688 0.07035 0.12660 1.17436 0.81393 0.76464 0.34086 0.85048 0.85283 0.87166 -0.04119 -0.23641 0.05446 1.17436 0.81393 0.76465 0.34069 0.85029 0.85238 0.87234 -0.04030 -0.23401 0.05111 1.17439 0.81406 0.75763 0.52544 0.85347 0.94331 0.81412 0.01365 0.12835 0.13949 1.17439 0.81406 0.75763 0.52545 0.85321 0.94259 0.81511 0.01404 0.12793 0.13959 1.17447 0.81392 0.74433 0.72736 0.82048 0.91728 0.80202 0.10203 0.08465 0.14392 1.17447 0.81392 0.74432 0.72736 0.82062 0.91731 0.80189 0.10257 0.08584 0.14220 0.49714 0.17902 0.49713 0.17896 0.50347 0.19879 0.50350 0.19890 0.50718 0.21212 0.50718 0.21212 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 Cl Cl S O O O O O O N N C C C C C C C C C C C C H H H H H H 0.068979 0.068879 0.881458 -0.509840 -0.509717 -0.184546 -0.184434 -0.157786 -0.157746 0.008865 0.008778 -0.046957 -0.047007 -0.345777 -0.345814 -0.235998 -0.235869 0.554378 0.554552 -0.163919 -0.164004 -0.330451 -0.330504 0.323834 0.323912 0.297733 0.297605 0.280701 0.280696 0.00000 3.54587487e-03 -4.44965375e-03 -9.00647083e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0090 -0.0113 -2.2892 2.2893 -187.6902 -149.0309 -169.0321 -26.5599 0.1057 -0.1069 -19.1058 19.5535 -0.4477 -26.5599 0.1057 -0.1069 -0.2743 0.1026 -38.8911 0.1352 0.0889 56.4729 -0.1992 -0.0870 3.2049 25.7578 -12465.9980 -1974.0557 -1929.6096 -59.7001 -5.4127 171.5360 0.3820 -5.5642 1.5563 -2261.2277 -2081.3886 -694.1917 0.8059 -1.3841 101.8072 0 -2338.0692975 5.301E-9 2.377E-5 -14.2046805,14.5375593,-0.3328788,-19.7466607,0.0785702,-0.0795017 C01 [X(C12H6Cl2N2O6S1)] 0.0035459 -0.0044497 -0.9006471 @ 0.000004403 0.000006622 0.000003865 0.000005326 0.000002140 -0.000002188 0.000001013 -0.000027186 -0.000126306 0.000000987 -0.000019936 0.000017803 0.000007568 0.000048678 0.000023452 -0.000014710 0.000011079 0.000010707 0.000009922 -0.000001667 0.000002991 0.000030356 -0.000005246 0.000007488 -0.000024624 -0.000005358 -0.000005897 -0.000028200 0.000001475 -0.000031386 0.000028708 -0.000016135 0.000004513 -0.000074263 0.000013714 0.000047028 0.000074614 -0.000015982 0.000045968 0.000002082 0.000011804 -0.000016910 0.000004245 -0.000005230 -0.000027998 -0.000005012 0.000012236 -0.000002602 -0.000008099 -0.000006159 -0.000003006 -0.000010790 0.000021775 0.000042140 0.000010269 -0.000020510 0.000025094 0.000015909 0.000002643 -0.000000540 -0.000005932 -0.000007841 -0.000009031 0.000006300 0.000006893 -0.000025974 -0.000030661 -0.000004252 -0.000004889 0.000004736 0.000004938 0.000004452 -0.000009470 -0.000004191 0.000006097 0.000008074 -0.000000839 0.000004713 -0.000003493 -0.000003004 0.000006240 0.000004447 0.000003363 0.000002947 -0.000003706 -0.000003824 0.000001229 371.1091999999999 AuxInfo=1/0/N:16,17,20,21,14,15,12,13,22,23,18,19,1,2,10,11,6,8,7,9,4,5,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18,19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.1,18.1,19.1,20.1,21.1,22.1/rA:29ClClSO1O1O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;s3;s3;;;;;s6s8;s7s9;s3;s3;s12;s13;s12;s13;s10s14;s11s15;s16;s17;s1s18s20;s2s19s21;s14;s15;s16;s17;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000074475 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C12H6Cl2N2O6S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 371.1091999999999 0 1 AuxInfo=1/0/N:16,17,20,21,14,15,12,13,22,23,18,19,1,2,10,11,6,8,7,9,4,5,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18,19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.1,18.1,19.1,20.1,21.1,22.1/rA:29ClClSO1O1O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;s3;s3;;;;;s6s8;s7s9;s3;s3;s12;s13;s12;s13;s10s14;s11s15;s16;s17;s1s18s20;s2s19s21;s14;s15;s16;s17;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24960.inp" -scrdir="/scratch/" chk=000074475-Freq.chk nprocshared=4 mem=7GB #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 000074475 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 35 35 32 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000101 0.000034 0.018333 0.006577 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.015791e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2254.0149300544 266 612 266 95 95 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 29 29 29 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 0 371.1091999999999 AuxInfo=1/0/N:16,17,20,21,14,15,12,13,22,23,18,19,1,2,10,11,6,8,7,9,4,5,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18,19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.1,18.1,19.1,20.1,21.1,22.1/rA:29ClClSO1O1O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;s3;s3;;;;;s6s8;s7s9;s3;s3;s12;s13;s12;s13;s10s14;s11s15;s16;s17;s1s18s20;s2s19s21;s14;s15;s16;s17;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.425958 0.000000 6.481634 6.481542 0.000000 7.082399 7.131110 1.633813 0.000000 7.131756 7.082594 1.633743 2.895937 0.000000 4.426075 8.834485 5.357506 6.769832 5.051840 0.000000 8.839244 4.424220 5.358599 5.051670 6.770370 9.085996 0.000000 2.960636 10.580067 6.374920 7.445437 6.320558 2.283727 10.031816 0.000000 10.584437 2.961152 6.373632 6.318002 7.443098 10.030063 2.283807 11.362458 0.000000 3.245207 9.346134 5.289239 6.493155 5.234786 1.291601 8.982935 1.283622 10.198075 0.000000 9.349911 3.244378 5.289096 5.233455 6.492354 8.981545 1.291593 10.198322 1.283638 9.060529 0.000000 4.582308 7.242940 1.899979 2.829177 2.836988 4.134622 5.868596 4.741553 7.257211 3.743890 6.046526 0.000000 7.242792 4.582249 1.899946 2.836786 2.829223 5.865441 4.135354 7.255835 4.740750 6.044589 3.743854 3.018136 0.000000 4.142314 7.691573 2.838035 4.074292 3.086674 2.759624 6.954760 3.569185 8.171635 2.462152 7.009552 1.395735 3.773941 0.000000 7.693268 4.142164 2.837837 3.085516 4.073754 6.952860 2.760482 8.171516 3.568509 7.008935 2.462210 3.775098 1.395751 4.761491 0.000000 4.075935 7.774067 2.849063 3.075826 4.082996 5.002291 5.615415 5.090447 7.361478 4.322166 6.088788 1.404615 3.811307 2.466459 4.118004 0.000000 7.772137 4.076060 2.849147 4.083363 3.076606 5.609813 5.002517 7.357405 5.089827 6.084436 4.322024 3.810224 1.404612 4.115200 2.466515 4.835549 0.000000 2.838316 8.615220 4.155332 5.197140 4.471162 2.367355 7.721519 2.387626 9.104595 1.490542 7.910280 2.407158 5.008455 1.413464 5.839726 2.833679 5.341499 0.000000 8.616905 2.838070 4.155088 4.470097 5.196604 7.718790 2.367317 9.103274 2.387480 7.908799 1.490487 5.009420 2.407042 5.839246 1.413432 5.344415 2.833581 6.848758 0.000000 2.746374 8.672704 4.160712 4.463155 5.205003 4.784267 6.535644 4.340401 8.375432 3.844034 7.098472 2.411190 5.027263 2.835841 5.320340 1.409486 5.900785 2.450395 6.421221 0.000000 8.671059 2.746564 4.160788 5.205162 4.463753 6.529644 4.783957 8.370507 4.340191 7.093688 3.843830 5.026567 2.411226 5.317674 2.835964 5.901453 1.409514 6.418342 2.450373 6.894075 0.000000 1.799392 9.065109 4.684582 5.361171 5.370068 3.637484 7.534536 2.958826 9.194454 2.565033 7.947898 2.785474 5.532933 2.457845 6.076487 2.451793 6.121436 1.418844 7.102888 1.414437 7.126856 0.000000 9.065041 1.799401 4.684448 5.369572 5.361151 7.529939 3.636814 9.190841 2.958982 7.944457 2.564763 5.533010 2.785382 6.074778 2.457855 6.123240 2.451717 7.101277 1.418806 7.128308 1.414405 7.572610 0.000000 5.015033 7.591184 2.967707 4.429831 2.652856 2.455342 7.423562 3.823766 8.373045 2.641285 7.295899 2.184019 3.796061 1.094782 4.996310 3.460882 3.805853 2.177605 5.990156 3.930392 5.037190 3.448371 6.008625 0.000000 7.594032 5.014941 2.967243 2.650813 4.428745 7.422854 2.457172 8.374509 3.823224 7.296595 2.641729 3.797771 2.183948 4.997146 1.094787 3.809435 3.460872 5.991725 2.177759 5.040859 3.930523 6.011425 3.448481 5.407860 0.000000 4.935602 7.726088 2.956386 2.609368 4.408711 6.066865 5.023634 6.164460 6.904348 5.415330 5.635023 2.176983 3.838232 3.449518 3.833612 1.094865 5.068032 3.927770 5.092048 2.189634 6.062233 3.451644 6.079611 4.354430 3.255901 0.000000 7.722922 4.935737 2.956679 4.409658 2.610958 5.016737 6.067193 6.899245 6.163708 5.629524 5.415178 3.836429 2.177048 3.829912 3.449601 5.067035 1.094860 5.088030 3.927663 6.060376 2.189572 6.076602 3.451525 3.251362 4.354434 5.460607 0.000000 2.836595 9.261558 5.026327 5.061963 6.184126 5.744061 6.704388 5.038399 8.710994 4.728277 7.435554 3.411224 5.822833 3.929145 5.905528 2.177383 6.787860 3.436182 6.955472 1.093391 7.701234 2.168188 7.781502 5.023681 5.476490 2.533607 7.041427 0.000000 9.258887 2.836984 5.026453 6.184512 5.062868 6.697068 5.743524 8.704483 5.038340 7.429463 4.728030 5.821712 3.411264 5.902208 3.929263 6.788007 2.177427 6.951643 3.436172 7.700524 1.093387 7.779150 2.168198 5.472119 5.023809 7.042858 2.533537 8.548290 0.000000 C12H6Cl2N2O6S 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 0 371.1091999999999 AuxInfo=1/0/N:16,17,20,21,14,15,12,13,22,23,18,19,1,2,10,11,6,8,7,9,4,5,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18,19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.1,18.1,19.1,20.1,21.1,22.1/rA:29ClClSO1O1O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;s3;s3;;;;;s6s8;s7s9;s3;s3;s12;s13;s12;s13;s10s14;s11s15;s16;s17;s1s18s20;s2s19s21;s14;s15;s16;s17;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3325703 0.0925031 0.0911676 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= 13203 NPrTT= 66928 LenC2= 10415 LenP2D= 31958. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 5.61D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 235 236 238 239 239 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -2337.12985385109 -2334.91858398282 2.211269868265 -2330.14152737625 4.777056606576 -2337.29933683643 -7.157809460181 -2337.77854875852 -0.479211922097 -2337.44296844171 0.335580316815 -2338.00819394708 -0.565225505372 -2338.05394012582 -0.045746178743 -2338.06655359530 -0.012613469475 -2338.06909707293 -0.002543477629 -2338.06910509859 -0.000008025667 -2338.06921411355 -0.000109014953 -2338.06921751340 -0.000003399854 -2338.06937954530 -0.000162031901 -2338.06933504226 0.000044503046 -2338.06938335764 -0.000048315385 -2338.06938516004 -0.000001802396 -2338.06938597798 -0.000000817946 -2338.06938618920 -0.000000211220 -2338.06938621545 -0.000000026243 -2338.06938621653 -0.000000001083 -2338.06938621728 -0.000000000752 -2338.06938621731 -0.000000000024 -2338.06938621750 -0.000000000195 -2338.06938621738 0.000000000124 -2338.06938622 25 2.330071359874e+03 -1.002299535205e+04 3.100839675901e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=640284760. IVT= 234496 IEndB= 234496 NGot= 939524096 MDV= 308756285 LenX= 308756285 LenY= 308685088 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= 35511 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523536 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=640059307. 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.80D-14 1.11D-09 XBig12= 7.21D+02 9.48D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.80D-14 1.11D-09 XBig12= 1.64D+03 1.14D+01. 87 vectors produced by pass 2 Test12= 1.80D-14 1.11D-09 XBig12= 3.32D+00 2.27D-01. 87 vectors produced by pass 3 Test12= 1.80D-14 1.11D-09 XBig12= 9.74D-03 1.34D-02. 87 vectors produced by pass 4 Test12= 1.80D-14 1.11D-09 XBig12= 3.50D-06 1.28D-04. 28 vectors produced by pass 5 Test12= 1.80D-14 1.11D-09 XBig12= 3.76D-10 1.99D-06. 4 vectors produced by pass 6 Test12= 1.80D-14 1.11D-09 XBig12= 1.60D-13 4.22D-08. 3 vectors produced by pass 7 Test12= 1.80D-14 1.11D-09 XBig12= 3.50D-16 2.12D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 470 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 220.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 292.498 -3.321 217.296 -0.056 0.287 150.298 567.836 -37.346 583.876 -0.416 1.449 294.870 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2778.300S Tue Jun 6 16:50:29 2017 -100.75316 -100.75315 -88.33124 -18.83399 -18.83398 -18.83119 -18.83118 -18.79705 -18.79705 -14.24457 -14.24455 -10.03723 -10.03721 -10.02727 -10.02725 -10.00506 -10.00504 -9.99019 -9.99018 -9.98648 -9.98648 -9.98255 -9.98255 -9.23193 -9.23192 -7.92319 -7.05842 -7.05841 -7.04405 -7.04404 -7.04270 -7.04269 -5.94300 -5.94106 -5.94039 -1.14354 -1.14353 -1.00324 -0.98851 -0.98851 -0.91309 -0.88128 -0.88121 -0.82879 -0.82674 -0.78976 -0.78754 -0.75518 -0.74086 -0.69385 -0.68712 -0.67366 -0.62422 -0.61683 -0.59540 -0.56664 -0.53876 -0.52314 -0.51471 -0.51068 -0.50104 -0.50077 -0.49084 -0.48934 -0.47979 -0.46526 -0.46310 -0.46083 -0.45561 -0.45559 -0.42674 -0.41815 -0.41196 -0.40777 -0.40551 -0.39656 -0.39450 -0.35362 -0.34610 -0.32046 -0.32026 -0.30898 -0.30831 -0.29569 -0.29565 -0.28810 -0.28670 -0.28526 -0.28145 -0.27936 -0.27374 -0.27264 -0.26858 -0.26391 -0.26288 -0.16878 -0.16738 -0.12886 -0.11345 -0.10661 -0.09955 -0.09823 -0.06581 -0.06576 -0.04515 -0.03957 -0.02421 0.02670 0.03400 0.03901 0.04361 0.07637 0.08172 0.09205 0.10420 0.11030 0.11043 0.12363 0.13589 0.14227 0.16135 0.16192 0.17643 0.18181 0.19028 0.19235 0.20161 0.20424 0.22100 0.23319 0.24605 0.26457 0.26575 0.27276 0.27790 0.28244 0.28627 0.29575 0.30140 0.30439 0.30763 0.31645 0.32682 0.32690 0.32938 0.33543 0.33987 0.34594 0.35504 0.35947 0.36091 0.36580 0.37155 0.40522 0.41665 0.41872 0.42504 0.43494 0.44595 0.45253 0.45705 0.46796 0.47292 0.49101 0.49267 0.50650 0.51253 0.53622 0.53752 0.54036 0.54457 0.54872 0.56042 0.57018 0.58541 0.59700 0.60676 0.61007 0.62394 0.63742 0.63885 0.64194 0.64734 0.66155 0.66684 0.67171 0.69001 0.69397 0.71054 0.71413 0.72892 0.74168 0.74602 0.75570 0.75696 0.77018 0.79115 0.79152 0.80864 0.82278 0.84527 0.84744 0.87576 0.87766 0.88280 0.92293 0.92472 0.94454 0.95221 0.97160 0.97391 1.00738 1.00980 1.05951 1.06037 1.10649 1.10879 1.15277 1.15896 1.25761 1.26371 1.30059 1.32190 1.36215 1.38813 1.41582 1.48534 1.51559 1.51722 1.68219 1.68450 5.02974 5.07412 5.14240 5.83342 5.83369 5.86302 5.86457 5.88174 5.88216 7.42227 8.78655 8.78709 22.16959 22.21245 22.46473 22.48421 22.51175 22.51708 22.57854 22.59221 22.62053 22.63139 22.69922 22.72057 31.29848 31.29854 41.40955 41.41046 41.41833 41.41911 41.50835 41.50992 191.68141 217.68941 217.69081 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 Cl Cl S O O O O O O N N C C C C C C C C C C C C H H H H H H 0.068949 0.068855 0.881446 -0.509827 -0.509712 -0.184546 -0.184434 -0.157776 -0.157735 0.008854 0.008765 -0.047133 -0.047160 -0.345695 -0.345739 -0.235911 -0.235799 0.554407 0.554590 -0.163934 -0.164018 -0.330386 -0.330446 0.323793 0.323870 0.297727 0.297599 0.280701 0.280696 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Cl Cl S O O O O O O N N C C C C C C C C C C C C 0.068949 0.068855 0.881446 -0.509827 -0.509712 -0.184546 -0.184434 -0.157776 -0.157735 0.008854 0.008765 -0.047133 -0.047160 -0.021902 -0.021869 0.061816 0.061800 0.554407 0.554590 0.116767 0.116678 -0.330386 -0.330446 0.00000 2.67539473e-03 3.82132706e-03 -9.00550149e-01 2.92497525e+02 -3.32050310e+00 2.17295538e+02 -5.58553378e-02 2.86884748e-01 1.50297773e+02 -2.7338 0.0014 0.0015 0.0026 4.7457 6.3126 14.2056 22.3494 22.8808 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.2033 22.3347 22.7927 44.4535 45.4926 75.8709 91.0496 95.1996 119.4570 140.0293 147.9113 185.3825 189.8746 209.6416 209.7256 221.9322 257.9491 272.3110 298.8267 336.4022 339.2386 356.7117 394.9192 395.2977 420.8875 420.9943 431.2227 472.0540 478.4375 509.7835 545.0116 580.6165 592.0500 642.7057 644.1694 678.5692 679.7235 704.2787 709.5295 733.9664 735.0934 782.1731 810.8542 816.3418 843.0109 843.5407 925.0839 928.9259 938.1927 976.4051 978.1136 1017.1657 1021.0775 1067.8117 1072.0085 1110.7457 1112.2942 1144.0897 1145.4286 1204.1419 1204.8051 1243.7520 1244.7564 1359.7897 1362.6869 1380.3625 1382.3855 1396.3641 1397.1913 1439.4483 1442.3054 1570.4117 1570.6257 1587.0465 1590.9290 3159.2282 3159.4299 3164.9855 3165.1903 3180.9052 3181.0410 10.6357 17.1126 11.5470 16.0341 16.3557 9.4267 13.1279 7.6311 9.2694 5.7697 7.6358 17.5891 16.0730 15.2307 15.2373 16.0354 12.9712 8.8465 9.2959 7.9381 11.7305 8.5575 11.1375 8.2164 4.5297 5.2021 5.8997 8.2810 5.3193 4.8674 7.5528 6.6188 6.7086 7.7877 7.8893 5.8028 5.9654 9.5572 10.1134 5.0550 4.9894 14.9041 9.9194 9.7858 1.3406 1.3562 1.6154 1.5004 9.5676 1.3660 1.3644 8.4252 8.3152 2.3164 2.3365 3.1742 3.1451 1.3738 1.3644 12.5038 12.8496 1.2950 1.3209 3.7497 3.7845 11.3459 10.7562 7.2686 6.9722 2.5484 2.5265 7.2600 7.3232 8.1698 8.3485 1.0901 1.0902 1.0921 1.0922 1.0966 1.0967 0.0013 0.0050 0.0035 0.0187 0.0199 0.0320 0.0641 0.0407 0.0779 0.0667 0.0984 0.3561 0.3414 0.3944 0.3949 0.4653 0.5085 0.3865 0.4891 0.5293 0.7954 0.6416 1.0234 0.7564 0.4728 0.5432 0.6464 1.0872 0.7174 0.7453 1.3218 1.3147 1.3855 1.8953 1.9288 1.5743 1.6239 2.7930 2.9998 1.6045 1.5885 5.3723 3.8426 3.8423 0.5613 0.5686 0.8145 0.7628 4.9618 0.7673 0.7691 5.1359 5.1079 1.5562 1.5820 2.3074 2.2926 1.0595 1.0547 10.6819 10.9894 1.1803 1.2058 4.0850 4.1405 12.7373 12.1106 8.3502 8.0192 3.1111 3.0966 10.5491 10.6438 12.1238 12.4497 6.4102 6.4117 6.4456 6.4472 6.5376 6.5384 2.1676 0.0999 2.0521 0.5553 0.0258 2.7962 5.7728 1.0828 0.0251 3.1851 1.0865 0.2857 0.0417 3.0509 7.7187 0.0176 0.0761 8.5626 4.0351 0.0280 6.6853 1.1221 20.2279 17.4869 12.4616 24.8083 48.9133 0.5301 0.3045 41.5232 114.9627 3.9639 13.0561 2.0813 30.6283 0.2174 1.8484 1.3897 41.6852 1.7610 4.9035 60.6237 53.5474 66.0923 15.4809 19.0352 17.0255 19.5511 46.3619 0.1304 0.0352 116.4795 34.4829 46.7110 6.3281 12.1023 10.6002 0.9293 18.6733 382.8757 19.2060 1.5535 22.7379 3.3370 21.0736 1.2336 60.7217 5.7707 118.7042 163.3747 16.8834 24.1612 10.7196 5.1934 19.2101 1.5834 5.9381 25.5791 6.0868 1.9568 0.9629 17 17 16 8 8 8 8 8 8 7 7 6 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