Gaussian 09 GINC-KIMIK2075 CBGUSER 000070063 EM64L-G09RevD.01 9-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:20,21,18,19,22,23,16,17,12,13,14,15,1,2,10,11,4,5,6,8,7,9,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20,21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,19.1,20.1,21.1,22.1/rA:29ClClSOOO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;;;;s6s8;s7s9;s3;s3;s4s12;s5s13;s10s14;s11s15;s12;s13;s16;s17;s1s18s20;s2s19s21;s18;s19;s20;s21;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1186.inp" -scrdir="/scratch/" chk=000070063.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000070063 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 4 4 5 5 6 7 8 9 10 11 12 12 13 13 14 15 16 17 18 18 19 19 20 20 21 21 22 23 12 13 14 28 15 29 10 11 10 11 16 17 14 18 15 19 16 17 20 21 22 24 23 25 22 26 23 27 1.7211 1.7212 1.7881 1.7858 1.3661 0.9728 1.366 0.9728 1.2536 1.2537 1.2536 1.2536 1.4224 1.4223 1.3948 1.3949 1.3961 1.396 1.3949 1.3949 1.3949 1.3949 1.3948 1.0882 1.3948 1.0884 1.3949 1.0879 1.3949 1.0879 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 14 15 6 6 8 7 7 9 3 3 14 3 3 15 4 4 12 5 5 13 10 10 14 11 11 15 12 12 22 13 13 23 16 16 22 17 17 23 1 1 18 2 2 19 3 4 5 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 13 28 29 8 16 16 9 17 17 14 18 18 15 19 19 12 16 16 13 17 17 14 20 20 15 21 21 22 24 24 23 25 25 22 26 26 23 27 27 18 20 20 19 21 21 101.0817 108.3525 108.3629 122.2291 118.8838 118.887 122.2247 118.8864 118.8889 121.4591 118.5385 120.0024 121.5412 118.6249 119.8339 120.4771 119.5241 119.9988 120.3959 119.5217 120.0824 120.889 119.1122 119.9988 120.89 119.112 119.9979 120.0002 120.6751 119.323 120.0836 120.608 119.3067 120.0017 121.4175 118.5808 119.9996 121.4158 118.5846 120.0168 119.9851 119.9981 120.007 119.9904 120.0025 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 12 12 28 28 29 29 6 6 8 8 7 7 9 9 3 3 18 18 3 3 14 14 3 3 19 19 3 3 15 15 4 4 12 12 5 5 13 13 10 10 14 14 11 11 15 15 12 12 24 24 13 13 25 25 16 16 26 26 17 17 27 27 3 3 3 3 4 4 5 5 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 13 13 14 14 15 15 16 16 16 16 17 17 17 17 14 14 14 14 18 18 18 18 15 15 15 15 19 19 19 19 16 16 16 16 17 17 17 17 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 18 15 19 12 16 13 17 14 20 14 20 15 21 15 21 4 16 4 16 22 24 22 24 5 17 5 17 23 25 23 25 10 20 10 20 11 21 11 21 22 26 22 26 23 27 23 27 1 20 1 20 2 21 2 21 1 18 1 18 2 19 2 19 -119.967 60.0042 -119.963 59.9943 0.3464 -179.6615 0.3489 -179.6615 -179.9592 -0.0072 0.0262 179.9782 -179.9609 -0.0102 0.0337 179.9844 -0.0496 179.9583 179.9796 -0.0125 -179.9654 0.5 0.0062 -179.5284 -0.0549 179.9556 179.9883 -0.0012 -179.9662 0.5105 -0.0082 -179.5315 -0.0281 -179.9797 179.964 0.0125 -0.0325 -179.9828 179.957 0.0068 -179.9586 0.0529 -0.0062 -179.9947 -179.9542 0.055 -0.0031 -179.9939 179.943 0.0 -0.516 179.5409 179.952 0.012 -0.5185 179.5415 -179.9431 0.0 0.0457 179.9888 -179.9464 -0.0063 0.0448 179.9848 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 149 174 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= 10568 LenP2D= 32693. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 3.23D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Using GEDIIS/GDIIS optimizer. local minimum Step number 29 out of a maximum of 149 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00178 0.00619 0.00884 0.01352 0.01559 0.01870 0.01894 0.01919 0.01945 0.02082 0.02144 0.02149 0.02153 0.02153 0.02156 0.02156 0.02156 0.02157 0.02158 0.02161 0.02180 0.02334 0.03542 0.03748 0.09005 0.09995 0.14441 0.15661 0.15989 0.16001 0.16391 0.17077 0.18070 0.19450 0.22066 0.23506 0.23587 0.23752 0.24024 0.24925 0.24992 0.24997 0.25000 0.25000 0.25073 0.25155 0.25736 0.25947 0.26123 0.27291 0.27340 0.28971 0.31151 0.33461 0.34993 0.35017 0.35076 0.35103 0.36418 0.40985 0.42117 0.42750 0.43020 0.44435 0.45402 0.45968 0.46363 0.46464 0.46500 0.46722 0.47143 0.48624 0.51378 0.51803 0.52826 0.54197 0.62085 0.72874 0.79123 0.81728 0.81918 RFO step: Lambda=-1.52468674D-08. 1 2 3 0.00116127 0.00000178 0.00000000 0.00000168 0.00000009 0.00000009 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 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 3.42266 3.42266 3.51702 3.51701 2.60791 1.89179 2.60792 1.89182 2.44537 2.44542 2.42772 2.42767 2.80837 2.80846 2.69982 2.65724 2.69987 2.65722 2.69362 2.69365 2.66780 2.66784 2.66458 2.06632 2.66458 2.06632 2.64931 2.06547 2.64928 2.06547 1.74856 1.90747 1.90739 2.17395 2.03659 2.07224 2.17389 2.03658 2.07232 2.03991 2.11316 2.12988 2.03994 2.11310 2.12990 2.13328 2.10414 2.04547 2.13317 2.10426 2.04546 2.13069 2.03435 2.11815 2.13078 2.03430 2.11810 2.07222 2.11038 2.10058 2.07221 2.11038 2.10060 2.08384 2.06955 2.12977 2.08389 2.06947 2.12980 2.07971 2.08685 2.11662 2.07971 2.08686 2.11661 -1.77137 1.39341 -1.77134 1.39346 -0.07540 3.03922 -0.07568 3.03911 -2.72410 0.41971 0.44654 -2.69284 -2.72628 0.41755 0.44415 -2.69520 -0.00760 -3.12308 3.11056 -0.00492 3.11278 -0.02682 -0.00441 3.13918 -0.00739 -3.12304 3.11075 -0.00489 3.11283 -0.02681 -0.00434 3.13920 0.04660 -3.09731 -3.12064 0.01863 0.04632 -3.09762 -3.12077 0.01848 3.11657 -0.03182 -0.02282 3.11197 3.11672 -0.03170 -0.02265 3.11211 -3.13813 0.00043 0.00148 3.14004 -3.13819 0.00038 0.00146 3.14004 -3.13168 0.01296 0.01695 -3.12159 -3.13174 0.01289 0.01693 -3.12163 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00004 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00007 0.00006 0.00003 -0.00002 0.00003 -0.00002 0.00004 0.00003 0.00003 0.00003 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00000 -0.00003 -0.00004 -0.00003 -0.00008 0.00002 0.00006 -0.00006 0.00004 0.00003 0.00003 -0.00005 0.00002 0.00003 -0.00005 0.00002 -0.00012 0.00011 0.00001 -0.00009 0.00009 0.00001 0.00010 -0.00003 -0.00006 0.00007 -0.00001 -0.00006 -0.00001 0.00002 0.00000 -0.00002 0.00002 0.00000 0.00005 -0.00005 0.00000 0.00005 -0.00005 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00008 -0.00010 0.00010 0.00034 0.00014 0.00038 -0.00276 -0.00277 -0.00298 -0.00299 -0.00275 -0.00274 -0.00293 -0.00292 0.00014 -0.00010 0.00015 -0.00009 0.00012 0.00010 0.00010 0.00009 0.00013 -0.00011 0.00014 -0.00009 0.00012 0.00011 0.00011 0.00009 -0.00028 -0.00027 -0.00005 -0.00004 -0.00026 -0.00026 -0.00003 -0.00003 0.00015 0.00019 0.00014 0.00018 0.00014 0.00018 0.00014 0.00018 0.00000 0.00000 0.00002 0.00002 0.00000 0.00000 0.00002 0.00002 -0.00012 -0.00012 -0.00016 -0.00016 -0.00012 -0.00012 -0.00016 -0.00017 0.00002 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00003 0.00000 0.00002 0.00003 0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00003 0.00001 -0.00003 0.00000 -0.00002 0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00003 0.00001 -0.00004 0.00003 0.00000 -0.00001 0.00002 -0.00001 0.00006 -0.00004 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 -0.00008 0.00003 0.00000 0.00004 0.00008 0.00021 0.00015 -0.00021 -0.00017 -0.00027 -0.00023 0.00010 0.00007 0.00012 0.00009 -0.00003 -0.00006 -0.00001 -0.00004 0.00004 0.00002 0.00002 0.00000 -0.00012 -0.00006 -0.00009 -0.00003 0.00000 0.00001 -0.00003 -0.00002 0.00004 0.00000 0.00007 0.00003 0.00013 0.00016 0.00007 0.00010 -0.00004 -0.00002 0.00000 0.00002 -0.00007 0.00000 -0.00010 -0.00003 0.00002 0.00001 0.00005 0.00003 0.00007 0.00004 0.00005 0.00002 -0.00004 -0.00002 -0.00005 -0.00004 0.00000 0.00003 -0.00008 -0.00004 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00002 0.00000 -0.00002 -0.00004 -0.00001 0.00001 0.00010 0.00008 0.00004 -0.00001 0.00002 -0.00001 0.00002 0.00004 0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00004 -0.00004 -0.00002 -0.00005 0.00003 0.00003 -0.00006 0.00002 0.00004 0.00005 -0.00007 0.00002 0.00002 -0.00005 0.00003 -0.00010 0.00009 0.00002 -0.00013 0.00012 0.00001 0.00008 -0.00002 -0.00007 0.00012 -0.00005 -0.00007 -0.00002 0.00002 0.00000 -0.00002 0.00004 -0.00001 0.00006 -0.00005 -0.00001 0.00006 -0.00005 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00005 -0.00008 -0.00005 -0.00010 0.00014 0.00041 0.00035 0.00053 -0.00298 -0.00294 -0.00325 -0.00322 -0.00265 -0.00267 -0.00281 -0.00283 0.00011 -0.00016 0.00014 -0.00013 0.00016 0.00012 0.00013 0.00009 0.00001 -0.00017 0.00005 -0.00012 0.00012 0.00012 0.00007 0.00007 -0.00023 -0.00027 0.00002 -0.00001 -0.00013 -0.00010 0.00004 0.00006 0.00011 0.00017 0.00014 0.00020 0.00006 0.00018 0.00004 0.00016 0.00002 0.00001 0.00006 0.00005 0.00007 0.00004 0.00007 0.00004 -0.00016 -0.00014 -0.00022 -0.00020 -0.00012 -0.00010 -0.00024 -0.00021 3.42267 3.42267 3.51701 3.51701 2.60790 1.89180 2.60790 1.89182 2.44535 2.44538 2.42770 2.42768 2.80847 2.80854 2.69985 2.65724 2.69989 2.65721 2.69364 2.69369 2.66783 2.66786 2.66458 2.06633 2.66458 2.06633 2.64930 2.06547 2.64927 2.06547 1.74853 1.90742 1.90737 2.17390 2.03662 2.07227 2.17383 2.03660 2.07237 2.03996 2.11309 2.12990 2.03996 2.11306 2.12993 2.13318 2.10423 2.04549 2.13304 2.10438 2.04547 2.13077 2.03433 2.11808 2.13091 2.03425 2.11803 2.07220 2.11041 2.10058 2.07219 2.11041 2.10058 2.08390 2.06950 2.12976 2.08395 2.06942 2.12979 2.07970 2.08687 2.11661 2.07970 2.08688 2.11661 -1.77142 1.39334 -1.77139 1.39336 -0.07526 3.03963 -0.07533 3.03964 -2.72707 0.41677 0.44329 -2.69605 -2.72893 0.41488 0.44134 -2.69803 -0.00749 -3.12323 3.11070 -0.00504 3.11294 -0.02670 -0.00428 3.13926 -0.00738 -3.12320 3.11081 -0.00501 3.11295 -0.02669 -0.00427 3.13927 0.04637 -3.09758 -3.12062 0.01862 0.04619 -3.09772 -3.12073 0.01854 3.11668 -0.03165 -0.02268 3.11217 3.11678 -0.03152 -0.02261 3.11227 -3.13811 0.00044 0.00154 3.14009 -3.13812 0.00042 0.00153 3.14008 -3.13183 0.01282 0.01674 -3.12179 -3.13186 0.01279 0.01669 -3.12185 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000008 0.006773 0.001161 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.008657e-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 4 4 5 5 6 7 8 9 10 11 12 12 13 13 14 15 16 17 18 18 19 19 20 20 21 21 22 23 12 13 14 28 15 29 10 11 10 11 16 17 14 18 15 19 16 17 20 21 22 24 23 25 22 26 23 27 1.8112 1.8112 1.8611 1.8611 1.38 1.0011 1.3801 1.0011 1.294 1.2941 1.2847 1.2847 1.4861 1.4862 1.4287 1.4062 1.4287 1.4061 1.4254 1.4254 1.4117 1.4118 1.41 1.0935 1.41 1.0935 1.402 1.093 1.4019 1.093 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 14 15 6 6 8 7 7 9 3 3 14 3 3 15 4 4 12 5 5 13 10 10 14 11 11 15 12 12 22 13 13 23 16 16 22 17 17 23 1 1 18 2 2 19 3 4 5 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 13 28 29 8 16 16 9 17 17 14 18 18 15 19 19 12 16 16 13 17 17 14 20 20 15 21 21 22 24 24 23 25 25 22 26 26 23 27 27 18 20 20 19 21 21 100.1853 109.2897 109.2852 124.5581 116.6882 118.7306 124.5546 116.6873 118.7354 116.8781 121.075 122.033 116.8798 121.072 122.0343 122.2277 120.5585 117.1967 122.2218 120.5651 117.1963 122.0795 116.5595 121.3609 122.0849 116.5569 121.3581 118.7295 120.9161 120.3543 118.729 120.9156 120.3553 119.3953 118.5765 122.027 119.3982 118.5718 122.0287 119.1587 119.5679 121.2732 119.1585 119.5685 121.2728 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 12 12 28 28 29 29 6 6 8 8 7 7 9 9 3 3 18 18 3 3 14 14 3 3 19 19 3 3 15 15 4 4 12 12 5 5 13 13 10 10 14 14 11 11 15 15 12 12 24 24 13 13 25 25 16 16 26 26 17 17 27 3 3 3 3 4 4 5 5 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 13 13 14 14 15 15 16 16 16 16 17 17 17 17 14 14 14 14 18 18 18 18 15 15 15 15 19 19 19 19 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 14 18 15 19 12 16 13 17 14 20 14 20 15 21 15 21 4 16 4 16 22 24 22 24 5 17 5 17 23 25 23 25 10 20 10 20 11 21 11 21 22 26 22 26 23 27 23 27 1 20 1 20 2 21 2 21 1 18 1 18 2 19 2 -101.4921 79.8368 -101.4904 79.8392 -4.32 174.1345 -4.3361 174.1282 -156.0792 24.0478 25.5849 -154.2881 -156.2045 23.9239 25.4479 -154.4237 -0.4354 -178.9391 178.222 -0.2817 178.349 -1.5366 -0.2528 179.8616 -0.4235 -178.9369 178.2331 -0.2802 178.3521 -1.5361 -0.2489 179.8629 2.6702 -177.4629 -178.7998 1.0672 2.654 -177.4805 -178.8067 1.0588 178.5663 -1.8231 -1.3076 178.303 178.5748 -1.8163 -1.2978 178.311 -179.8017 0.0245 0.0846 179.9108 -179.8051 0.022 0.0838 179.9109 -179.4319 0.7426 0.9714 -178.8541 -179.4353 0.7384 0.9699 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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:20,21,18,19,22,23,16,17,12,13,14,15,1,2,10,11,4,5,6,8,7,9,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20,21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,19.1,20.1,21.1,22.1/rA:29ClClSOOO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;;;;s6s8;s7s9;s3;s3;s4s12;s5s13;s10s14;s11s15;s12;s13;s16;s17;s1s18s20;s2s19s21;s18;s19;s20;s21;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.261994 0.000000 5.432456 5.432422 0.000000 5.876896 6.218955 3.040858 0.000000 6.219040 5.876904 3.040858 6.058368 0.000000 5.205483 8.115025 6.346642 4.051171 8.920170 0.000000 8.115181 5.205673 6.346650 8.920204 4.051120 11.306050 0.000000 6.256685 7.523513 5.337372 2.437358 8.257973 2.195268 10.874749 0.000000 7.523588 6.256793 5.337284 8.257902 2.437237 10.874650 2.195315 10.376500 0.000000 5.128622 7.359571 5.232035 2.798505 7.950872 1.253600 10.486123 1.253595 9.991288 0.000000 7.359669 5.128722 5.231916 7.950779 2.798343 10.486023 1.253707 9.991272 1.253595 9.618339 0.000000 4.000286 5.571991 1.788111 2.396784 4.234821 4.721820 7.179464 4.139503 6.367020 3.723555 6.157161 0.000000 5.571563 4.001991 1.785767 4.233008 2.396825 7.178171 4.723880 6.365561 4.140714 6.155833 3.725252 2.759312 0.000000 4.510843 5.978096 2.783188 1.366090 5.559283 3.577081 8.372502 2.745925 7.694983 2.450760 7.405095 1.394817 3.839963 0.000000 5.978193 4.510926 2.783197 5.559310 1.366015 8.372496 3.577080 7.695082 2.745832 7.405206 2.450630 3.841681 1.396054 5.077837 0.000000 4.000025 6.579215 4.077276 2.385365 6.624129 2.305967 9.216344 2.306001 8.641701 1.422431 8.315793 2.415938 4.951334 1.394885 6.122723 0.000000 6.579317 4.000209 4.077271 6.624165 2.385248 9.216344 2.305967 8.641807 2.305902 8.315899 1.422294 4.952764 2.418005 6.122725 1.394859 7.059661 0.000000 2.703603 5.823020 2.743413 3.667023 4.234924 4.931391 6.916184 4.950681 6.109907 4.212051 5.941643 1.394897 3.202035 2.415992 3.928867 2.789733 4.891175 0.000000 5.822984 2.703548 2.743454 4.234998 3.666969 6.916159 4.931356 6.110020 4.950590 5.941726 4.211913 3.203190 1.396037 3.928881 2.415994 4.891175 2.789733 3.684204 0.000000 2.703196 6.793117 4.577449 3.659554 6.624186 2.709317 9.012756 3.562483 8.454046 2.428932 8.157499 2.789692 5.211028 2.416008 6.177790 1.394897 7.016582 2.415938 5.218851 0.000000 6.793157 2.703419 4.577438 6.624233 3.659427 9.012746 2.709268 8.454153 3.562381 8.157585 2.428801 5.212145 2.792025 6.177791 2.415966 7.016577 1.394887 5.218853 2.415915 7.021552 0.000000 1.721059 6.438736 4.050216 4.155842 5.559472 4.103792 7.916831 4.720936 7.266156 3.709297 7.044167 2.415992 4.474776 2.789784 5.209546 2.416027 6.022869 1.394846 4.696960 1.394867 6.189053 0.000000 6.438731 1.721229 4.050153 5.559491 4.155681 7.916811 4.103743 7.266245 4.720804 7.044229 3.709142 4.475664 2.417915 5.209520 2.789698 6.022852 2.415992 4.696947 1.394756 6.189053 1.394867 5.585499 0.000000 2.840844 5.882740 2.875335 4.555604 3.479811 5.993391 6.139834 6.020123 5.203255 5.300124 5.140446 2.163051 2.999769 3.406688 3.338183 3.877880 4.258999 1.088220 3.722902 3.397539 4.795373 2.148616 4.566844 0.000000 5.882833 2.840398 2.875759 3.480086 4.555871 6.139852 5.993433 5.203432 6.020239 5.140596 5.300133 3.000878 2.163498 3.338422 3.406953 4.259147 3.878029 3.723184 1.088372 4.795524 3.397536 4.567064 2.148484 4.064174 0.000000 2.826617 7.498526 5.664803 4.551942 7.620215 2.419904 9.837194 3.919839 9.354287 2.672573 9.039168 3.877336 6.240162 3.411251 7.168797 2.170545 7.932714 3.392060 6.168475 1.087883 7.875657 2.140335 7.041830 4.280272 5.718247 0.000000 7.498546 2.826909 5.664765 7.620251 4.551776 9.837177 2.419796 9.354387 3.919711 9.039238 2.672437 6.241128 3.879641 7.168783 3.411175 7.932695 2.170496 6.168459 3.392014 7.875642 1.087856 7.041804 2.140354 5.718114 4.280189 8.665339 0.000000 6.257351 5.997311 2.411325 0.972816 5.428699 5.008641 8.384202 3.382932 7.651451 3.759165 7.384061 2.396114 3.677701 1.910353 4.973294 3.183658 6.082763 3.784136 3.822568 4.325955 6.170225 4.561363 5.184326 4.500148 3.188406 5.301643 7.193044 0.000000 5.997458 6.257490 2.411475 5.428844 0.972802 8.384311 5.008607 7.651672 3.382754 7.384307 3.759015 3.679775 2.395380 4.973412 1.910396 6.082870 3.183634 3.822589 3.784265 6.170302 4.325954 5.184420 4.561358 3.188143 4.500648 7.193129 5.301590 4.790957 0.000000 0.3062231 0.1119095 0.1038099 -18.80441 -18.80436 -18.80333 -18.80329 -14.23021 -14.23017 -10.03826 -10.03822 -10.00678 -10.00673 -10.00445 -10.00442 -9.99867 -9.99865 -9.97614 -9.97613 -9.97004 -9.97003 -9.22561 -9.22556 -7.77354 -7.05127 -7.05123 -7.03729 -7.03725 -7.03675 -7.03670 -5.79670 -5.79078 -5.78282 -1.15852 -1.15845 -1.04706 -1.04663 -0.98623 -0.98616 -0.88683 -0.88239 -0.84673 -0.83793 -0.82708 -0.78923 -0.75199 -0.72739 -0.71035 -0.69110 -0.68875 -0.63970 -0.60268 -0.58054 -0.57285 -0.56217 -0.55284 -0.51293 -0.51107 -0.50763 -0.50756 -0.49907 -0.49603 -0.48301 -0.47725 -0.46323 -0.44953 -0.44835 -0.43979 -0.42800 -0.41827 -0.41573 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2.785178 2.853478 3.896466 3.746542 7.209680 4.996420 5.774009 5.084472 5.991383 4.311444 3.539837 1.406141 3.955704 2.479853 5.066868 2.827062 4.391173 0.000000 2.784218 7.625939 4.674265 3.730602 6.267462 2.747171 9.125209 3.592583 7.903045 2.465306 8.006287 2.813935 5.356564 2.473719 6.066690 1.411740 6.986979 2.450729 5.708255 0.000000 7.625994 2.784211 4.674227 6.267626 3.730677 9.125714 2.746703 7.901525 3.593033 8.005962 2.465331 5.356497 2.813904 6.066593 2.473717 6.986839 1.411762 5.708205 2.450712 7.276960 0.000000 1.811194 7.542506 4.156856 4.221427 5.195064 4.138281 8.216411 4.776625 6.772346 3.761244 7.032223 2.423129 4.770748 2.841822 5.204021 2.429279 6.165444 1.410034 5.406759 1.401955 6.685746 0.000000 7.542562 1.811192 4.156809 5.195253 4.221463 8.216829 4.137904 6.770874 4.777085 7.031899 3.761290 4.770694 2.423114 5.203942 2.841845 6.165321 2.429320 5.406722 1.410036 6.685756 1.401939 6.335580 0.000000 2.915755 7.058227 3.001330 4.636340 3.163379 6.059897 6.643654 6.159560 4.980630 5.404432 5.376262 2.180102 3.513328 3.471150 3.534793 3.920437 4.656782 1.093452 4.596399 3.438828 5.532009 2.177641 5.490286 0.000000 7.058287 2.915768 3.001230 3.163576 4.636293 6.643678 6.059836 4.979737 6.159871 5.375988 5.404526 3.513286 2.180086 3.534741 3.471176 4.656709 3.920485 4.596385 1.093452 5.532043 3.438818 5.490306 2.177653 5.023287 0.000000 2.947670 8.415464 5.766337 4.593730 7.271387 2.390437 9.995503 3.847145 8.759186 2.625415 8.897497 3.906562 6.404484 3.449830 7.079083 2.159588 7.930063 3.450739 6.685742 1.093000 8.176550 2.187552 7.590358 4.354534 6.477299 0.000000 8.415464 2.947697 5.766297 7.271551 4.593799 9.996121 2.389437 8.757455 3.847652 8.897135 2.625321 6.404394 3.906528 7.078967 3.449802 7.929890 2.159555 6.685650 3.450734 8.176508 1.092998 7.590301 2.187553 6.477218 4.354544 9.023386 0.000000 6.439280 5.638182 2.404340 1.001091 5.362540 5.112361 8.176178 3.669729 7.633937 3.905774 7.245462 2.487971 3.426637 1.954351 4.785481 3.261632 5.836120 3.887289 3.447405 4.424937 5.857325 4.654800 4.816221 4.602180 2.762216 5.377225 6.889906 0.000000 5.638101 6.439176 2.404158 5.362396 1.001110 8.175721 5.113361 7.633561 3.669132 7.245086 3.906051 3.426388 2.487817 4.785202 1.954318 5.835843 3.261675 3.447226 3.887134 5.857150 4.424914 4.816060 4.654711 2.762110 4.601975 6.889733 5.377212 4.802822 0.000000 0.2644990 0.1191494 0.0960473 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= 245 245 245 245 245 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 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= 10515 LenP2D= 32317. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 3.95D-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= 240 240 240 240 241 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -2337.58494784511 -2337.49147058934 0.093477255777 -2338.05026271846 -0.558792129124 -2337.43559369916 0.614669019303 -2338.11151898580 -0.675925286647 -2338.19224356023 -0.080724574431 -2338.19590809396 -0.003664533728 -2338.19695789683 -0.001049802863 -2338.19698960162 -0.000031704794 -2338.19700649327 -0.000016891651 -2338.19701141527 -0.000004921999 -2338.19729335805 -0.000281942775 -2338.19729740488 -0.000004046837 -2338.19729187728 0.000005527605 -2338.19729736828 -0.000005491004 -2338.19729771405 -0.000000345766 -2338.19729771606 -0.000000002017 -2338.19729771619 -0.000000000125 -2338.19729771623 -0.000000000045 -2338.19729771627 -0.000000000035 -2338.19729772 20 2.332235168589e+03 -1.014073826005e+04 3.159060391624e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 234068 IEndB= 234068 NGot= 402653184 MDV= 402506779 LenX= 402506779 LenY= 402435582 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. Integral accuracy reduced to 1.0D-05 until final iterations. 1.92458955e-03 1.10983569e-03 5.15902808e-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 -0.006381348 0.031493325 -0.026720801 0.006361870 -0.031422912 -0.026669502 0.000531767 0.000178051 0.038396136 0.011872789 -0.007588058 0.000787247 -0.011979092 0.007681077 0.000820632 0.032363003 0.022508106 -0.039635565 -0.032280877 -0.022483237 -0.039560831 0.008710162 -0.035885711 0.029751819 -0.008723317 0.035885478 0.029757556 0.001167662 -0.004328970 0.003585374 -0.001288872 0.004358613 0.003516524 -0.006096327 0.021141151 -0.018672682 0.004454853 -0.021699643 -0.020178375 -0.000254364 -0.016964048 0.018354754 0.001196522 0.016677075 0.018598770 -0.012182773 0.016573733 -0.009146943 0.012337454 -0.016659622 -0.009135760 -0.007023578 0.006878238 -0.000037237 0.007286384 -0.006371255 0.000652300 0.003638790 0.009166018 -0.010823298 -0.003614458 -0.009190323 -0.010823514 0.006244408 -0.022977842 0.017047760 -0.006261138 0.023023743 0.017059959 -0.004023794 0.001605605 0.000535310 0.003958536 -0.001586824 0.000516344 0.006254493 -0.003297754 0.000031406 -0.006268492 0.003287538 0.000017972 -0.019215277 -0.007052034 0.015986177 0.019215015 0.007050480 0.015988468 0.039635565 0.016605519 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2338.23450422607 -2338.23485255830 -0.000348332222 -2338.23482557330 0.000026984995 -2338.23485660512 -0.000031031817 -2338.23493615055 -0.000079545428 -2338.23493255937 0.000003591172 -2338.23493715768 -0.000004598307 -2338.23493571952 0.000001438159 -2338.23493885162 -0.000003132098 -2338.23493913463 -0.000000283006 -2338.23493913515 -0.000000000520 -2338.23493913524 -0.000000000096 -2338.23493913524 0.000000000004 -2338.23493913520 0.000000000040 -2338.23493914 14 2.330253582715e+03 -1.003505502901e+04 3.107634421347e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 234068 IEndB= 234068 NGot= 402653184 MDV= 402506779 LenX= 402506779 LenY= 402435582 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. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 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 -100.739461 -100.739457 -88.172987 -18.848126 -18.848126 -18.819307 -18.819283 -18.816876 -18.816840 -14.231988 -14.231973 -10.045879 -10.045871 -10.014021 -10.014017 -10.012745 -10.012741 -10.006676 -10.006661 -9.982467 -9.982461 -9.975859 -9.975842 -9.218351 -9.218347 -7.773743 -7.044528 -7.044524 -7.030150 -7.030147 -7.029797 -7.029793 -5.796775 -5.791758 -5.783419 -1.129260 -1.129239 -1.036639 -1.036181 -0.973111 -0.973087 -0.869477 -0.865668 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1S 2S 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 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 0.74385 1.22400 0.97488 1.00993 1.09353 0.92818 1.80333 1.78537 1.79852 0.22711 0.22863 0.22776 0.93238 0.70275 0.86826 0.95762 0.62226 0.87965 0.74385 1.22400 0.97488 1.00993 1.09353 0.92818 1.80333 1.78537 1.79852 0.22711 0.22863 0.22776 0.93238 0.70271 0.86830 0.95762 0.62220 0.87971 0.74106 1.22731 0.97868 1.00651 1.06569 0.94280 1.79188 1.80759 1.79532 0.21175 0.20925 0.21164 0.61716 0.81896 0.65572 0.36610 0.80714 0.56561 1.13233 0.85935 0.95485 0.89980 1.20142 1.10090 1.14699 0.37587 0.32995 0.34598 1.13233 0.85935 0.95487 0.89981 1.20143 1.10080 1.14704 0.37584 0.32988 0.34603 1.13278 0.85881 0.99258 0.93170 1.00174 1.24759 1.03231 0.26331 0.38434 0.35213 1.13278 0.85881 0.99257 0.93170 1.00205 1.24751 1.03209 0.26359 0.38431 0.35195 1.13280 0.85876 0.99725 0.92827 1.34383 0.87540 1.05625 0.43285 0.17545 0.35646 1.13280 0.85876 0.99725 0.92826 1.34368 0.87540 1.05643 0.43278 0.17548 0.35646 1.15966 0.83050 0.89378 0.64521 0.97788 0.96040 0.97198 0.16024 0.08499 0.29986 1.15966 0.83050 0.89378 0.64519 0.97791 0.96039 0.97195 0.16047 0.08500 0.29962 1.17437 0.81400 0.72933 0.62239 0.83586 0.90688 0.84045 0.04412 0.12343 0.17886 1.17437 0.81400 0.72933 0.62239 0.83585 0.90688 0.84045 0.04408 0.12346 0.17891 1.17441 0.81391 0.77287 0.32264 0.90816 0.79520 0.83585 0.00792 0.08518 0.08300 1.17441 0.81391 0.77288 0.32266 0.90817 0.79519 0.83582 0.00788 0.08517 0.08303 1.17433 0.81395 0.76184 0.36603 0.81503 0.88279 0.88826 -0.00636 -0.08562 0.05517 1.17433 0.81395 0.76184 0.36612 0.81500 0.88281 0.88824 -0.00632 -0.08569 0.05526 1.17440 0.81398 0.75767 0.53000 0.90390 0.89089 0.81386 0.12349 0.08861 0.09153 1.17440 0.81398 0.75767 0.52999 0.90390 0.89091 0.81383 0.12352 0.08854 0.09158 1.17437 0.81398 0.75567 0.57041 0.91156 0.86862 0.83823 0.11951 0.07447 0.19078 1.17437 0.81398 0.75567 0.57045 0.91157 0.86865 0.83820 0.11947 0.07453 0.19074 1.17443 0.81401 0.74323 0.66328 0.92103 0.78874 0.84655 0.03039 0.00026 0.13249 1.17443 0.81401 0.74323 0.66330 0.92103 0.78874 0.84656 0.03036 0.00022 0.13252 0.50747 0.21612 0.50747 0.21612 0.50018 0.18461 0.50016 0.18456 0.46920 0.16317 0.46920 0.16319 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 -0.007995 -0.007989 0.179819 -0.347450 -0.347381 -0.197279 -0.197362 -0.157320 -0.157305 0.015491 0.015532 -0.269685 -0.269725 0.200869 0.200900 0.334559 0.334463 -0.188331 -0.188321 -0.317605 -0.317635 -0.114394 -0.114389 0.276404 0.276405 0.315214 0.315279 0.367625 0.367605 0.00000 6.54956791e-04 9.05549503e-05 1.25947679e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0017 0.0002 3.2013 3.2013 -206.6593 -160.3611 -145.0638 18.6897 -0.0085 -0.0079 -35.9646 10.3336 25.6309 18.6897 -0.0085 -0.0079 0.0608 0.0130 32.6008 0.0050 -0.0238 45.2735 0.0383 0.0059 20.2550 -13.7342 -10834.5260 -3646.1722 -1159.4115 -77.0304 -0.3289 -471.8916 0.0295 0.0472 0.0439 -2253.9065 -1623.5948 -771.1993 -0.1273 0.1077 -178.6303 0 -2338.2349391 7.19E-9 1.081E-5 -26.7387731,7.6827998,19.0559733,13.8953389,-0.0063346,-0.0058616 C01 [X(C12H6Cl2N2O6S1)] 0.000655 0.0000906 1.2594768 @ -0.000002487 0.000007602 -0.000000650 0.000002506 -0.000008168 -0.000000663 0.000001154 0.000003751 0.000000031 0.000007352 0.000000524 -0.000002235 -0.000001807 -0.000010454 0.000006133 -0.000020488 -0.000004963 0.000008400 0.000032001 0.000012332 0.000012340 -0.000007462 0.000012480 0.000016766 0.000008155 0.000005384 0.000009743 0.000031333 -0.000002519 -0.000025687 -0.000039319 -0.000029653 -0.000021374 -0.000002814 -0.000016778 0.000002359 -0.000004355 0.000015577 0.000001475 0.000001725 0.000017850 0.000000257 0.000004444 -0.000011213 0.000004765 -0.000012158 0.000002324 0.000009629 0.000005209 0.000001198 -0.000002100 -0.000002455 0.000008325 -0.000002243 0.000003334 -0.000006971 -0.000002255 0.000013308 -0.000006722 0.000003884 -0.000013601 0.000008492 0.000006434 -0.000011914 0.000002259 0.000003113 0.000010975 -0.000001045 0.000001925 -0.000002376 0.000001299 -0.000001265 0.000001927 -0.000002219 -0.000002079 -0.000005587 0.000006508 -0.000003243 0.000004780 -0.000006677 -0.000003959 0.000004505 -0.000002134 -0.000007965 -0.000005887 0.000003610 -0.000011538 371.1091999999999 AuxInfo=1/0/N:20,21,18,19,22,23,16,17,12,13,14,15,1,2,10,11,4,5,6,8,7,9,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20,21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,19.1,20.1,21.1,22.1/rA:29ClClSOOO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;;;;s6s8;s7s9;s3;s3;s4s12;s5s13;s10s14;s11s15;s12;s13;s16;s17;s1s18s20;s2s19s21;s18;s19;s20;s21;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000070063 EM64L-G09RevD.01 10-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:20,21,18,19,22,23,16,17,12,13,14,15,1,2,10,11,4,5,6,8,7,9,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20,21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,19.1,20.1,21.1,22.1/rA:29ClClSOOO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;;;;s6s8;s7s9;s3;s3;s4s12;s5s13;s10s14;s11s15;s12;s13;s16;s17;s1s18s20;s2s19s21;s18;s19;s20;s21;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20009.inp" -scrdir="/scratch/" chk=000070063-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 000070063 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| 0.000067 0.000033 0.094652 0.027298 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.635227e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2258.9320679533 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:20,21,18,19,22,23,16,17,12,13,14,15,1,2,10,11,4,5,6,8,7,9,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20,21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,19.1,20.1,21.1,22.1/rA:29ClClSOOO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;;;;s6s8;s7s9;s3;s3;s4s12;s5s13;s10s14;s11s15;s12;s13;s16;s17;s1s18s20;s2s19s21;s18;s19;s20;s21;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.807126 0.000000 5.627114 5.627045 0.000000 6.032548 5.889310 3.046165 0.000000 5.889153 6.032583 3.046102 5.893628 0.000000 5.290682 8.691380 6.435901 4.141169 8.652068 0.000000 8.690878 5.289999 6.436444 8.652244 4.142152 11.341836 0.000000 6.356965 6.985561 5.539055 2.694855 8.052515 2.282753 10.400286 0.000000 6.987411 6.357589 5.538874 8.053137 2.694170 10.402207 2.282718 9.854087 0.000000 5.240943 7.505765 5.358129 2.917730 7.702376 1.294033 10.319369 1.284692 9.510757 0.000000 7.506177 5.240952 5.358295 7.702713 2.918024 10.320149 1.294063 9.509707 1.284665 9.329642 0.000000 4.090729 6.065446 1.861130 2.459382 3.968817 4.783382 7.235778 4.309135 6.134855 3.824043 6.093856 0.000000 6.065534 4.090710 1.861120 3.969008 2.459344 7.235801 4.783672 6.134232 4.309135 6.093657 3.824164 2.855274 0.000000 4.653014 6.138875 2.812319 1.380046 5.301717 3.650371 8.253894 2.908085 7.376845 2.547625 7.200193 1.428682 3.735399 0.000000 6.138992 4.653034 2.812358 5.301920 1.380053 8.254106 3.650823 7.376116 2.907844 7.200036 2.547746 3.735422 1.428711 4.862443 0.000000 4.098956 6.955787 4.136100 2.436501 6.301480 2.368658 9.128752 2.386312 8.155686 1.486123 8.067153 2.436064 4.917276 1.425402 5.911391 0.000000 6.955968 4.098991 4.136138 6.301720 2.436599 9.129266 2.368714 8.154579 2.386389 8.066996 1.486171 4.917319 2.436095 5.911410 1.425416 6.863109 0.000000 2.785182 6.805523 2.853540 3.746558 3.896262 4.996459 7.209508 5.084189 5.775023 4.311350 5.991643 1.406154 3.539865 2.479823 3.955750 2.827014 5.066940 0.000000 6.805605 2.785178 2.853478 3.896466 3.746543 7.209680 4.996420 5.774009 5.084472 5.991383 4.311443 3.539838 1.406141 3.955705 2.479853 5.066869 2.827062 4.391173 0.000000 2.784218 7.625939 4.674266 3.730602 6.267463 2.747171 9.125209 3.592583 7.903046 2.465306 8.006287 2.813936 5.356564 2.473720 6.066690 1.411739 6.986979 2.450730 5.708256 0.000000 7.625994 2.784210 4.674227 6.267626 3.730678 9.125714 2.746704 7.901525 3.593034 8.005962 2.465331 5.356498 2.813904 6.066593 2.473718 6.986840 1.411762 5.708205 2.450712 7.276961 0.000000 1.811194 7.542506 4.156857 4.221427 5.195065 4.138281 8.216412 4.776625 6.772346 3.761244 7.032223 2.423129 4.770749 2.841822 5.204022 2.429278 6.165445 1.410034 5.406760 1.401955 6.685746 0.000000 7.542562 1.811191 4.156808 5.195252 4.221463 8.216828 4.137905 6.770874 4.777085 7.031899 3.761290 4.770694 2.423114 5.203941 2.841845 6.165321 2.429321 5.406722 1.410035 6.685756 1.401939 6.335580 0.000000 2.915755 7.058227 3.001331 4.636340 3.163380 6.059896 6.643655 6.159560 4.980630 5.404431 5.376262 2.180102 3.513329 3.471150 3.534794 3.920436 4.656783 1.093451 4.596399 3.438828 5.532010 2.177641 5.490286 0.000000 7.058288 2.915768 3.001230 3.163576 4.636294 6.643678 6.059836 4.979737 6.159871 5.375988 5.404525 3.513286 2.180086 3.534741 3.471176 4.656709 3.920486 4.596385 1.093452 5.532043 3.438818 5.490307 2.177653 5.023288 0.000000 2.947670 8.415464 5.766338 4.593730 7.271387 2.390437 9.995503 3.847145 8.759187 2.625415 8.897496 3.906562 6.404484 3.449830 7.079083 2.159588 7.930063 3.450739 6.685742 1.093000 8.176550 2.187552 7.590358 4.354534 6.477299 0.000000 8.415464 2.947696 5.766297 7.271551 4.593799 9.996120 2.389437 8.757454 3.847652 8.897134 2.625321 6.404394 3.906527 7.078967 3.449802 7.929889 2.159554 6.685649 3.450733 8.176508 1.092997 7.590301 2.187553 6.477218 4.354544 9.023385 0.000000 6.439280 5.638182 2.404340 1.001091 5.362540 5.112361 8.176177 3.669730 7.633937 3.905774 7.245461 2.487970 3.426637 1.954351 4.785481 3.261632 5.836120 3.887289 3.447404 4.424937 5.857325 4.654800 4.816220 4.602179 2.762217 5.377225 6.889906 0.000000 5.638101 6.439175 2.404158 5.362396 1.001109 8.175720 5.113360 7.633560 3.669131 7.245085 3.906050 3.426388 2.487816 4.785202 1.954318 5.835842 3.261674 3.447225 3.887133 5.857150 4.424914 4.816060 4.654710 2.762111 4.601975 6.889733 5.377211 4.802821 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:20,21,18,19,22,23,16,17,12,13,14,15,1,2,10,11,4,5,6,8,7,9,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20,21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,19.1,20.1,21.1,22.1/rA:29ClClSOOO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;;;;s6s8;s7s9;s3;s3;s4s12;s5s13;s10s14;s11s15;s12;s13;s16;s17;s1s18s20;s2s19s21;s18;s19;s20;s21;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2644990 0.1191494 0.0960473 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= 10515 LenP2D= 32317. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 3.95D-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= 241 241 241 241 241 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -2337.61200818388 -2337.42172489611 0.190283287777 -2338.15849459667 -0.736769700559 -2338.12234174828 0.036152848385 -2338.07466002113 0.047681727156 -2338.23189760492 -0.157237583794 -2338.23450631737 -0.002608712448 -2338.23472137993 -0.000215062562 -2338.23476204033 -0.000040660400 -2338.23476263610 -0.000000595769 -2338.23476848333 -0.000005847234 -2338.23489929116 -0.000130807823 -2338.23490144353 -0.000002152376 -2338.23489879899 0.000002644541 -2338.23490141353 -0.000002614543 -2338.23490196573 -0.000000552198 -2338.23490196877 -0.000000003042 -2338.23490196891 -0.000000000137 -2338.23490196893 -0.000000000022 -2338.23490196903 -0.000000000096 -2338.23490196907 -0.000000000042 -2338.23490197 21 2.330253655014e+03 -1.003505530493e+04 3.107634679994e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 234496 IEndB= 234496 NGot= 402653184 MDV= 402506351 LenX= 402506351 LenY= 402435154 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. 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= 402652624 using IRadAn= 2. 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= 700000000 NMat= 90 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= 90 NMatS0= 90 NMatT0= 0 NMatD0= 90 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. 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= 7.57D+02 1.02D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.80D-14 1.11D-09 XBig12= 9.10D+02 8.57D+00. 87 vectors produced by pass 2 Test12= 1.80D-14 1.11D-09 XBig12= 1.73D+00 1.65D-01. 87 vectors produced by pass 3 Test12= 1.80D-14 1.11D-09 XBig12= 4.45D-03 6.26D-03. 87 vectors produced by pass 4 Test12= 1.80D-14 1.11D-09 XBig12= 1.94D-06 1.17D-04. 33 vectors produced by pass 5 Test12= 1.80D-14 1.11D-09 XBig12= 1.88D-10 9.99D-07. 3 vectors produced by pass 6 Test12= 1.80D-14 1.11D-09 XBig12= 7.88D-14 2.96D-08. 3 vectors produced by pass 7 Test12= 1.80D-14 1.11D-09 XBig12= 3.35D-16 1.49D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 474 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 217.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 267.368 -11.889 247.823 -0.021 -0.012 138.260 501.442 9.155 609.779 -0.134 -0.125 284.108 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3353.800S 2017-06-10T15:06:22.000+02:00 -100.73946 -100.73946 -88.17297 -18.84812 -18.84812 -18.81930 -18.81927 -18.81687 -18.81683 -14.23198 -14.23197 -10.04588 -10.04587 -10.01402 -10.01402 -10.01275 -10.01275 -10.00667 -10.00666 -9.98247 -9.98247 -9.97587 -9.97585 -9.21835 -9.21835 -7.77373 -7.04453 -7.04453 -7.03015 -7.03015 -7.02980 -7.02979 -5.79676 -5.79174 -5.78340 -1.12926 -1.12924 -1.03664 -1.03618 -0.97311 -0.97308 -0.86949 -0.86568 -0.82131 -0.81529 -0.80642 -0.77565 -0.74149 -0.72338 -0.70532 -0.68242 -0.68109 -0.62974 -0.59856 -0.57703 -0.56950 -0.56036 -0.54946 -0.51350 -0.50906 -0.50083 -0.49768 -0.48515 -0.48360 -0.47575 -0.47510 -0.45484 -0.45031 -0.44941 -0.43592 -0.42041 -0.41478 -0.41243 -0.40958 -0.39141 -0.37583 -0.37551 -0.37368 -0.36564 -0.36151 -0.31233 -0.31209 -0.30612 -0.30520 -0.30228 -0.30102 -0.28928 -0.28381 -0.28342 -0.27194 -0.27131 -0.25382 -0.25204 -0.25010 -0.24970 -0.15713 -0.15540 -0.11135 -0.10504 -0.08488 -0.08112 -0.06648 -0.06034 -0.03201 -0.02993 -0.01258 0.01609 0.03897 0.04648 0.04956 0.05227 0.08780 0.09265 0.10479 0.10787 0.12251 0.12472 0.12474 0.13695 0.16641 0.16841 0.16907 0.17324 0.18647 0.19511 0.20535 0.20620 0.20633 0.23431 0.23463 0.24540 0.27121 0.27169 0.27927 0.28602 0.29513 0.30352 0.30486 0.31167 0.31215 0.31950 0.32277 0.33604 0.33868 0.33875 0.34444 0.34829 0.35270 0.35487 0.36385 0.36858 0.37312 0.37749 0.41701 0.43160 0.43668 0.43989 0.44434 0.45468 0.45735 0.47255 0.47269 0.47633 0.48779 0.50071 0.50786 0.51247 0.52085 0.53003 0.55459 0.55643 0.56527 0.56698 0.57519 0.58744 0.59637 0.60874 0.62032 0.62749 0.64704 0.65323 0.65741 0.66708 0.66869 0.66914 0.67201 0.68003 0.68974 0.69151 0.71266 0.71403 0.71994 0.72599 0.75461 0.75752 0.77182 0.79628 0.80339 0.81510 0.84291 0.84405 0.85476 0.85902 0.88391 0.91335 0.91383 0.95962 0.96358 0.96626 0.97869 0.99328 1.05198 1.05430 1.07336 1.08841 1.09376 1.11292 1.12329 1.12420 1.21759 1.24611 1.32353 1.32369 1.34414 1.35421 1.53723 1.53935 1.67427 1.67855 1.72162 1.72695 5.07579 5.13411 5.19005 5.84089 5.84190 5.87370 5.87485 5.87491 5.87579 7.48135 8.78527 8.78848 22.16545 22.22287 22.46619 22.47896 22.52296 22.54380 22.59514 22.59946 22.60448 22.62409 22.70820 22.72769 31.31335 31.31371 41.43236 41.43247 41.47322 41.47599 41.52705 41.53041 191.75284 217.68792 217.69261 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 -0.008000 -0.007993 0.179748 -0.347478 -0.347409 -0.197274 -0.197358 -0.157352 -0.157337 0.015523 0.015563 -0.269748 -0.269785 0.201070 0.201099 0.334544 0.334448 -0.188368 -0.188358 -0.317584 -0.317615 -0.114389 -0.114383 0.276401 0.276402 0.315200 0.315265 0.367595 0.367575 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 -0.008000 -0.007993 0.179748 0.020117 0.020166 -0.197274 -0.197358 -0.157352 -0.157337 0.015523 0.015563 -0.269748 -0.269785 0.201070 0.201099 0.334544 0.334448 0.088033 0.088044 -0.002384 -0.002350 -0.114389 -0.114383 0.00000 -6.63171290e-04 1.94747983e-05 1.25938291e+00 2.67368049e+02 -1.18885751e+01 2.47823331e+02 -2.13068741e-02 -1.19098262e-02 1.38260334e+02 -5.4544 -2.4007 -0.0018 -0.0017 0.0022 2.8943 7.8669 12.7785 24.8852 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 6.0985 12.6651 24.8840 35.8999 36.8295 78.3268 88.3942 119.6230 124.4578 137.8230 159.4189 162.0159 180.3510 211.2834 216.3752 287.1405 317.9699 320.4443 324.8950 346.4482 348.2385 356.0303 359.0073 389.7636 391.0331 405.1709 415.1082 470.2933 497.6969 544.5627 554.5367 560.2632 561.4437 591.1975 599.3389 658.2799 668.0232 684.7285 688.9689 701.3658 706.3789 741.9216 746.0022 795.0429 799.5126 850.5850 851.0605 875.8241 879.9130 921.3391 921.7992 1063.3577 1073.8777 1110.9492 1118.5246 1135.5760 1145.6412 1196.5754 1198.3245 1225.7533 1227.2246 1274.4177 1283.5252 1361.2511 1362.9575 1379.8010 1380.1339 1399.2263 1400.2238 1439.5420 1446.4815 1571.0935 1573.5538 1593.7334 1594.0628 3170.4276 3170.4668 3185.8251 3185.8671 3375.3662 3381.2347 15.2738 16.4506 14.2025 15.8620 16.1057 11.3057 11.0871 12.2746 10.1268 10.6184 12.4572 15.2064 5.2365 5.3739 16.0365 8.4867 10.3106 11.9441 8.5012 9.8713 14.3151 12.3528 10.9034 8.6069 8.0833 8.5193 9.2064 5.3548 4.9188 3.8284 2.6995 1.4203 1.1201 5.2651 4.0976 9.0778 9.9649 11.1427 9.9945 10.5313 10.2934 6.8641 6.8165 8.2675 8.0842 8.7313 8.7429 1.4434 1.4658 1.4093 1.4094 3.1563 2.5806 2.4945 3.6354 1.8171 1.6236 12.0512 10.9836 1.8185 1.9876 2.0069 1.9275 4.9206 5.1648 7.0032 7.6118 4.6158 4.5067 4.2852 4.1396 6.8642 6.7097 8.2412 8.3580 1.0939 1.0939 1.0929 1.0930 1.0642 1.0645 0.0003 0.0016 0.0052 0.0120 0.0129 0.0409 0.0510 0.1035 0.0924 0.1188 0.1865 0.2352 0.1004 0.1413 0.4424 0.4123 0.6142 0.7226 0.5287 0.6981 1.0228 0.9225 0.8280 0.7704 0.7282 0.8240 0.9347 0.6978 0.7179 0.6689 0.4891 0.2627 0.2080 1.0842 0.8672 2.3177 2.6200 3.0781 2.7952 3.0523 3.0261 2.2261 2.2351 3.0790 3.0447 3.7219 3.7310 0.6523 0.6686 0.7048 0.7056 2.1027 1.7534 1.8139 2.6797 1.3806 1.2555 10.1663 9.2928 1.6098 1.7637 1.9205 1.8709 5.3721 5.6529 7.8556 8.5424 5.3244 5.2060 5.2320 5.1032 9.9826 9.7885 12.3331 12.5131 6.4784 6.4785 6.5357 6.5359 7.1434 7.1705 2.5318 1.0278 0.7301 0.9896 0.0932 0.4466 0.0478 0.7160 0.7252 2.0311 0.4393 2.1997 0.5301 0.7398 2.1749 1.5837 15.0289 0.0159 1.8763 2.9594 2.8902 11.8436 0.0047 5.7568 0.0170 0.4487 0.0422 3.5740 6.0499 4.1009 41.7234 97.0237 156.6039 9.7805 7.5808 34.9862 0.5542 73.9695 2.3520 70.5962 35.9457 7.9021 10.3583 19.9499 1.6042 0.2933 15.1762 19.3572 18.7249 13.4449 12.0125 91.0975 0.8253 72.0316 14.5688 61.4432 56.6968 495.1195 56.7230 145.7084 23.1208 32.7435 1.6261 35.1965 18.3761 56.4781 191.6317 85.5690 1.8151 285.6269 46.8526 39.5271 0.8133 2.2586 0.1280 0.1235 1.2097 18.4647 5.9469 185.8330 51.6893 17 17 16 8 8 8 8 8 8 7 7 6 6 6 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