Gaussian 09 GINC-KIMIK2034 CBGUSER 000187593 EM64L-G09RevD.01 12-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 314.59421599999985 0 1 AuxInfo=1/0/N:21,17,20,14,9,13,10,8,19,11,12,16,15,18,1,2,3,5,4,6,7/E:(10,11)(12,13)(16,17)(18,19)/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:29ClFFFFFOC3CC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;;;;s7s8;s7;s2s8;s3s8;;s10s13;s4s12;s5s11;s10;s6s15s16;s1s13;s17s19;s13;s9;s9;s14;s17;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6110.inp" -scrdir="/scratch/" chk=000187593.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000187593 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 19 19 19 19 19 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 4 5 6 7 7 8 8 8 9 9 10 10 11 12 13 13 13 14 15 16 17 17 19 20 21 21 21 19 11 12 15 16 18 9 10 9 11 12 22 23 14 17 16 15 14 19 21 24 18 18 20 25 20 26 27 28 29 1.723 1.3271 1.3271 1.3285 1.3285 1.3252 1.4618 1.3777 1.5012 1.4064 1.4064 1.1065 1.1065 1.4103 1.3995 1.4044 1.4044 1.3941 1.4135 1.4882 1.0885 1.4024 1.4024 1.4002 1.0834 1.3918 1.0916 1.1024 1.1024 1.0977 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 9 9 9 11 7 7 7 8 8 22 7 7 14 2 2 8 3 3 8 14 14 19 10 10 13 4 4 12 5 5 11 10 10 20 6 6 15 1 1 13 17 17 19 13 13 13 27 27 28 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 10 11 12 12 8 22 23 22 23 23 14 17 17 8 16 16 8 15 15 19 21 21 13 24 24 12 18 18 11 18 18 20 25 25 15 16 16 13 20 20 19 26 26 27 28 29 28 29 29 117.8473 121.5238 121.5262 116.9199 102.9881 108.8479 108.847 113.2006 113.1991 109.4382 112.1239 125.5023 122.3738 119.7133 118.2483 122.0371 119.7137 118.2479 122.0372 118.2975 121.5767 120.1258 119.211 119.198 121.591 120.1521 120.0566 119.7912 120.1521 120.0566 119.7911 118.1519 122.2822 119.5658 120.2906 120.2906 119.4187 118.8874 118.955 122.1576 119.8082 119.9042 120.2876 111.1641 111.1653 113.1018 106.4149 107.3301 107.3297 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 9 9 11 11 11 12 12 12 9 9 12 12 9 9 11 11 7 7 17 17 7 7 14 14 2 2 8 8 3 3 8 8 19 19 21 21 14 14 21 21 14 14 14 19 19 19 4 4 12 12 5 5 11 11 10 10 25 25 1 1 13 13 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 9 9 9 10 10 9 9 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 17 17 17 17 16 16 16 16 15 15 15 15 14 14 14 14 19 19 19 19 21 21 21 21 21 21 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 8 22 23 14 17 7 22 23 7 22 23 2 16 2 16 3 15 3 15 13 24 13 24 20 25 20 25 5 18 5 18 4 18 4 18 10 24 10 24 1 20 1 20 27 28 29 27 28 29 6 16 6 16 6 15 6 15 19 26 19 26 17 26 17 26 -179.9899 59.6166 -59.5985 179.9586 -0.0475 88.9407 -153.7 -28.4168 -89.0001 28.3592 153.6424 1.6192 -178.7976 179.6507 -0.7661 -1.6187 178.798 -179.6501 0.7665 179.9916 -0.0078 -0.0025 179.9981 -179.9914 0.0069 0.0018 -179.9998 -0.0907 -179.9226 -179.6798 0.4883 0.0899 179.9215 179.6791 -0.4893 0.0016 -179.9991 -179.9988 0.0006 -179.9998 -0.0001 0.0005 -179.9998 120.8175 -120.833 -0.0075 -59.1828 59.1666 179.9922 -0.0539 -179.9936 -179.8857 0.1746 0.0541 179.9938 179.8861 -0.1741 -0.0003 179.9991 -179.9987 0.0007 179.9991 -0.0003 -0.0006 180.0 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 154 174 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= 10731 NPrTT= 55742 LenC2= 8654 LenP2D= 27750. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 1.75D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00750 0.00874 0.00922 0.01483 0.01570 0.01986 0.01994 0.02013 0.02015 0.02016 0.02018 0.02030 0.02034 0.02042 0.02044 0.02051 0.02058 0.02063 0.02088 0.02091 0.02133 0.02149 0.06751 0.07269 0.07357 0.07529 0.10670 0.13637 0.15012 0.15917 0.16000 0.16001 0.16059 0.16083 0.16419 0.22167 0.22605 0.23232 0.24851 0.24954 0.24982 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25049 0.25757 0.28508 0.31667 0.32963 0.32974 0.33339 0.33416 0.33490 0.33695 0.33978 0.34657 0.35020 0.36029 0.37575 0.41319 0.41386 0.41578 0.41860 0.43922 0.44639 0.44924 0.45174 0.45342 0.45515 0.46151 0.47699 0.49264 0.55807 0.58373 0.59867 0.60189 0.60526 RFO step: Lambda=-1.83045627D-06. 1 2 0.00125644 0.00000066 0.00000032 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 3.45712 2.63339 2.63341 2.62222 2.62221 2.61836 2.79137 2.66631 2.84988 2.66569 2.66568 2.09084 2.09088 2.67466 2.67322 2.66028 2.66031 2.66997 2.68357 2.86162 2.06828 2.66203 2.66204 2.67145 2.06607 2.65282 2.06683 2.08859 2.08858 2.08293 2.03489 2.12106 2.12128 2.04029 1.85806 1.91642 1.91634 1.92926 1.92914 1.91396 2.00446 2.17470 2.10403 2.08366 2.06555 2.13398 2.08370 2.06551 2.13397 2.03906 2.11167 2.13246 2.11983 2.06760 2.09576 2.10767 2.09333 2.08218 2.10767 2.09334 2.08218 2.07264 2.13290 2.07765 2.09472 2.09470 2.09376 2.08169 2.06257 2.13893 2.09188 2.09572 2.09558 1.93854 1.93853 1.93742 1.86062 1.89310 1.89311 -3.14074 1.05359 -1.05206 3.14093 -0.00068 1.55074 -2.65194 -0.52961 -1.55395 0.52656 2.64889 0.04129 -3.10400 -3.13557 0.00233 -0.04135 3.10403 3.13551 -0.00229 -3.14152 0.00006 0.00009 -3.14151 3.14152 -0.00015 -0.00009 3.14142 -0.00269 3.13866 -3.14062 0.00073 0.00264 -3.13864 3.14048 -0.00080 -0.00002 3.14158 3.14155 -0.00003 3.14151 -0.00006 -0.00007 3.14155 2.10773 -2.10785 -0.00006 -1.03389 1.03372 3.14151 0.00161 -3.13732 -3.14028 0.00397 -0.00151 3.13742 3.14032 -0.00393 0.00001 -3.14157 -3.14150 0.00010 -3.14150 0.00008 0.00006 -3.14154 0.00023 -0.00019 -0.00019 -0.00052 -0.00052 -0.00045 0.00009 0.00015 -0.00008 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00010 0.00009 0.00010 0.00006 0.00000 -0.00013 0.00001 0.00009 0.00009 0.00007 -0.00003 -0.00004 0.00002 0.00004 0.00004 0.00003 0.00033 -0.00001 0.00000 0.00001 0.00005 0.00003 0.00003 -0.00005 -0.00005 0.00000 -0.00012 0.00008 0.00004 0.00001 -0.00003 0.00002 0.00002 -0.00004 0.00002 -0.00001 0.00000 0.00001 -0.00005 0.00000 0.00005 -0.00002 0.00004 -0.00002 -0.00002 0.00004 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00003 -0.00007 0.00010 -0.00007 0.00007 0.00001 0.00003 0.00003 0.00001 -0.00003 -0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00003 -0.00003 0.00000 0.00003 -0.00003 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -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 0.00032 0.00009 0.00009 -0.00003 -0.00003 0.00001 -0.00009 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00007 -0.00004 -0.00004 0.00008 -0.00011 -0.00005 -0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00003 -0.00004 -0.00002 -0.00002 -0.00003 -0.00011 0.00006 0.00006 -0.00012 -0.00010 0.00002 0.00001 0.00001 0.00001 0.00004 -0.00001 -0.00013 0.00014 -0.00005 -0.00003 0.00008 -0.00005 -0.00003 0.00008 -0.00013 0.00002 0.00011 -0.00006 0.00004 0.00002 0.00001 0.00002 -0.00002 0.00001 0.00002 -0.00002 -0.00006 -0.00002 0.00008 0.00000 0.00000 -0.00001 -0.00008 -0.00014 0.00022 -0.00012 0.00006 0.00005 -0.00003 -0.00004 0.00002 0.00002 0.00002 0.00002 0.00001 0.00004 -0.00003 -0.00001 -0.00001 -0.00003 -0.00006 0.00001 -0.00002 -0.00005 0.00002 -0.00002 -0.00004 -0.00003 -0.00005 0.00002 0.00004 0.00003 0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00003 0.00001 -0.00002 -0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00069 -0.00043 -0.00042 -0.00107 -0.00107 -0.00091 0.00014 0.00020 -0.00033 -0.00003 -0.00004 0.00003 0.00003 -0.00005 0.00012 0.00019 0.00019 0.00013 -0.00006 -0.00050 0.00000 0.00021 0.00021 0.00014 -0.00008 -0.00013 0.00003 0.00012 0.00012 0.00006 0.00111 0.00001 0.00004 -0.00005 0.00013 0.00041 0.00040 -0.00038 -0.00037 -0.00017 -0.00051 0.00015 0.00037 0.00005 -0.00016 0.00011 0.00006 -0.00016 0.00011 -0.00010 0.00002 0.00008 -0.00034 0.00001 0.00033 -0.00010 0.00016 -0.00006 -0.00010 0.00016 -0.00007 -0.00004 -0.00009 0.00013 0.00002 0.00002 -0.00004 -0.00018 -0.00036 0.00054 -0.00043 0.00041 0.00002 0.00019 0.00019 0.00012 -0.00021 -0.00016 -0.00016 0.00010 0.00025 -0.00005 -0.00010 -0.00010 -0.00029 0.00008 -0.00064 -0.00033 0.00003 -0.00069 0.00025 0.00028 0.00030 0.00032 -0.00024 -0.00027 -0.00029 -0.00032 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00008 -0.00007 -0.00010 0.00003 0.00007 0.00006 0.00010 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00003 0.00017 0.00000 0.00014 -0.00003 -0.00017 0.00001 -0.00014 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00102 -0.00034 -0.00034 -0.00110 -0.00111 -0.00090 0.00005 0.00022 -0.00034 -0.00003 -0.00003 0.00003 0.00003 -0.00009 0.00005 0.00014 0.00015 0.00021 -0.00017 -0.00055 -0.00002 0.00020 0.00020 0.00016 -0.00009 -0.00016 -0.00001 0.00010 0.00010 0.00003 0.00101 0.00007 0.00010 -0.00017 0.00003 0.00043 0.00042 -0.00037 -0.00036 -0.00013 -0.00052 0.00001 0.00051 0.00000 -0.00019 0.00019 0.00001 -0.00020 0.00019 -0.00023 0.00005 0.00019 -0.00040 0.00004 0.00035 -0.00009 0.00018 -0.00009 -0.00009 0.00018 -0.00009 -0.00010 -0.00011 0.00021 0.00002 0.00002 -0.00004 -0.00026 -0.00050 0.00076 -0.00054 0.00047 0.00007 0.00016 0.00016 0.00014 -0.00020 -0.00014 -0.00014 0.00011 0.00029 -0.00008 -0.00010 -0.00010 -0.00031 0.00002 -0.00063 -0.00035 -0.00002 -0.00067 0.00023 0.00024 0.00027 0.00028 -0.00022 -0.00023 -0.00026 -0.00027 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00006 -0.00006 -0.00007 0.00004 0.00005 0.00005 0.00006 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00002 0.00001 0.00003 -0.00002 0.00000 0.00001 0.00016 0.00000 0.00016 -0.00001 -0.00016 0.00000 -0.00015 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 3.45814 2.63304 2.63307 2.62111 2.62111 2.61745 2.79142 2.66653 2.84953 2.66566 2.66564 2.09087 2.09091 2.67457 2.67326 2.66043 2.66046 2.67018 2.68340 2.86107 2.06826 2.66223 2.66224 2.67161 2.06598 2.65266 2.06682 2.08869 2.08868 2.08295 2.03590 2.12113 2.12138 2.04012 1.85809 1.91685 1.91676 1.92889 1.92878 1.91384 2.00393 2.17471 2.10454 2.08365 2.06535 2.13417 2.08370 2.06531 2.13416 2.03883 2.11172 2.13264 2.11944 2.06764 2.09611 2.10757 2.09352 2.08210 2.10758 2.09352 2.08209 2.07254 2.13279 2.07786 2.09474 2.09472 2.09372 2.08143 2.06206 2.13969 2.09134 2.09620 2.09565 1.93870 1.93868 1.93756 1.86042 1.89296 1.89297 -3.14063 1.05388 -1.05214 3.14083 -0.00079 1.55043 -2.65192 -0.53024 -1.55430 0.52654 2.64822 0.04152 -3.10376 -3.13530 0.00260 -0.04157 3.10380 3.13525 -0.00256 -3.14152 0.00005 0.00009 -3.14152 3.14153 -0.00015 -0.00009 3.14142 -0.00274 3.13860 -3.14068 0.00066 0.00268 -3.13860 3.14053 -0.00074 -0.00002 3.14159 3.14155 -0.00003 3.14151 -0.00006 -0.00006 3.14156 2.10776 -2.10787 -0.00006 -1.03386 1.03370 3.14151 0.00162 -3.13716 -3.14028 0.00412 -0.00152 3.13726 3.14032 -0.00408 0.00001 -3.14157 -3.14150 0.00010 -3.14150 0.00008 0.00006 -3.14154 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000523 0.000090 0.004586 0.001256 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.510972e-06 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 4 5 6 7 7 8 8 8 9 9 10 10 11 12 13 13 13 14 15 16 17 17 19 20 21 21 21 19 11 12 15 16 18 9 10 9 11 12 22 23 14 17 16 15 14 19 21 24 18 18 20 25 20 26 27 28 29 1.8294 1.3935 1.3935 1.3876 1.3876 1.3856 1.4771 1.411 1.5081 1.4106 1.4106 1.1064 1.1064 1.4154 1.4146 1.4078 1.4078 1.4129 1.4201 1.5143 1.0945 1.4087 1.4087 1.4137 1.0933 1.4038 1.0937 1.1052 1.1052 1.1022 -DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0005|-DE/DX = -0.0005|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 9 9 9 11 7 7 7 8 8 22 7 7 14 2 2 8 3 3 8 14 14 19 10 10 13 4 4 12 5 5 11 10 10 20 6 6 15 1 1 13 17 17 19 13 13 13 27 27 28 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 10 11 12 12 8 22 23 22 23 23 14 17 17 8 16 16 8 15 15 19 21 21 13 24 24 12 18 18 11 18 18 20 25 25 15 16 16 13 20 20 19 26 26 27 28 29 28 29 29 116.5909 121.528 121.5403 116.8999 106.4592 109.8028 109.7984 110.5383 110.5317 109.6621 114.8469 124.601 120.5521 119.3847 118.347 122.2679 119.3871 118.3451 122.2674 116.8295 120.9898 122.1807 121.4574 118.4646 120.078 120.7605 119.9393 119.3003 120.7605 119.9393 119.3002 118.7533 122.2061 119.0406 120.0185 120.0176 119.9638 119.272 118.1763 122.5517 119.8561 120.0761 120.0678 111.0702 111.0694 111.0062 106.6055 108.4668 108.4671 -DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 10 10 10 9 9 11 11 11 12 12 12 9 9 12 12 9 9 11 11 7 7 17 17 7 7 14 14 2 2 8 8 3 3 8 8 19 19 21 21 14 14 21 21 14 14 14 19 19 19 4 4 12 12 5 5 11 11 10 10 25 25 1 1 13 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 9 9 9 10 10 9 9 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 17 17 17 17 16 16 16 16 15 15 15 15 14 14 14 14 19 19 19 19 21 21 21 21 21 21 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 8 22 23 14 17 7 22 23 7 22 23 2 16 2 16 3 15 3 15 13 24 13 24 20 25 20 25 5 18 5 18 4 18 4 18 10 24 10 24 1 20 1 20 27 28 29 27 28 29 6 16 6 16 6 15 6 15 19 26 19 26 17 26 17 -179.951 60.3661 -60.2785 179.9622 -0.039 88.8509 -151.9449 -30.3443 -89.0346 30.1696 151.7702 2.3659 -177.8459 -179.6548 0.1334 -2.3694 177.8477 179.6516 -0.1313 -179.9958 0.0037 0.0053 -179.9952 179.9961 -0.0083 -0.0051 179.9904 -0.1541 179.8322 -179.9444 0.0419 0.1513 -179.8311 179.9363 -0.0461 -0.001 179.9995 179.9977 -0.0017 179.995 -0.0035 -0.0037 179.9978 120.7639 -120.7709 -0.0035 -59.2374 59.2278 179.9952 0.0925 -179.7552 -179.925 0.2273 -0.0866 179.7611 179.927 -0.2253 0.0008 -179.9986 -179.9949 0.0057 -179.9949 0.0045 0.0036 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 314.59421599999985 AuxInfo=1/0/N:21,17,20,14,9,13,10,8,19,11,12,16,15,18,1,2,3,5,4,6,7/E:(10,11)(12,13)(16,17)(18,19)/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:29ClFFFFFOC3CC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;;;;s7s8;s7;s2s8;s3s8;;s10s13;s4s12;s5s11;s10;s6s15s16;s1s13;s17s19;s13;s9;s9;s14;s17;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.501883 0.000000 8.503339 4.724451 0.000000 10.924087 5.444264 2.699907 0.000000 10.922948 2.699915 5.444267 4.730816 0.000000 11.969501 4.710340 4.710336 2.736156 2.736158 0.000000 5.846008 3.360154 3.361246 5.372506 5.371818 6.148560 0.000000 8.083837 2.364243 2.364247 3.663333 3.663336 4.172576 2.318851 0.000000 6.753646 2.852190 2.852248 4.906172 4.906145 5.673547 1.461845 1.501212 0.000000 4.475441 4.395277 4.396570 6.636990 6.636130 7.525387 1.377733 3.626982 2.432429 0.000000 8.828645 1.327126 3.617650 4.117396 2.368880 3.639939 3.159597 1.406437 2.537629 4.438840 0.000000 8.829355 3.617645 1.327128 2.368879 4.117397 3.639938 3.160184 1.406434 2.537656 4.439488 2.397339 0.000000 2.705495 6.445040 6.447452 8.604687 8.602869 9.516010 3.609062 5.927632 4.845682 2.418995 6.615251 6.616443 0.000000 3.991925 5.235287 5.237856 7.278542 7.276682 8.121908 2.313125 4.609286 3.670393 1.410282 5.290736 5.292025 1.394132 0.000000 10.120360 4.115790 2.344774 1.328476 3.636211 2.365904 4.372817 2.458877 3.837131 5.706638 2.788967 1.404428 7.789064 6.425929 0.000000 10.119731 2.344777 4.115793 3.636211 1.328477 2.365905 4.372385 2.458879 3.837113 5.706126 1.404428 2.788968 7.788037 6.424851 2.421819 0.000000 3.993747 5.014952 5.014991 7.468483 7.468460 8.448552 2.469061 4.330545 2.877411 1.399509 5.189247 5.189262 2.840224 2.461934 6.546502 6.546488 0.000000 10.711499 3.625264 3.625263 2.365937 2.365939 1.325204 4.871094 2.847374 4.348359 6.248510 2.428190 2.428191 8.316721 6.926631 1.402362 1.402363 7.133583 0.000000 1.722952 6.866938 6.868381 9.252208 9.251132 10.254778 4.123769 6.365402 5.059593 2.752505 7.126228 7.126932 1.413530 2.410402 8.413241 8.412635 2.415601 8.991504 0.000000 2.688373 6.267167 6.267550 8.766750 8.766477 9.797430 3.705761 5.713308 4.274995 2.401757 6.534467 6.534650 2.455452 2.815612 7.889471 7.889316 1.400233 8.490703 1.391759 0.000000 3.000989 7.544724 7.547842 9.520381 9.517892 10.380181 4.827736 7.107019 6.173006 3.799125 7.709303 7.710851 1.488234 2.516215 8.773524 8.772143 4.328047 9.261660 2.514869 3.807317 0.000000 6.705136 3.876925 2.548320 4.982351 5.776854 6.200073 2.099150 2.187864 1.106496 2.712167 3.435098 2.732784 5.043178 4.008094 4.120388 4.621000 2.818362 4.896988 5.075305 4.159824 6.419906 0.000000 6.704961 2.548647 3.876694 5.776667 4.982503 6.200038 2.099141 2.187847 1.106499 2.712027 2.732928 3.434945 5.042720 4.007579 4.620870 4.120470 2.818708 4.896955 5.075127 4.159992 6.419282 1.806535 0.000000 4.876443 5.164158 5.167569 6.888739 6.886163 7.615522 2.481655 4.548951 3.943031 2.161317 5.110954 5.112704 2.172137 1.088455 6.077487 6.075994 3.432993 6.508641 3.414185 3.903440 2.764698 4.416945 4.416237 0.000000 4.840415 4.821403 4.820210 7.295314 7.296112 8.276742 2.785820 4.104824 2.606134 2.179864 4.986938 4.986347 3.923530 3.451081 6.360541 6.361009 1.083351 6.951688 3.394300 2.152044 5.411213 2.360277 2.361236 4.333759 0.000000 2.833328 6.949538 6.949277 9.517611 9.517806 10.589083 4.617721 6.440157 4.952029 3.396799 7.268504 7.268373 3.440612 3.907149 8.650121 8.650231 2.162500 9.268933 2.158961 1.091627 4.673589 4.708755 4.709129 4.995060 2.479019 0.000000 2.901871 8.442758 7.936460 9.989050 10.396384 11.075256 5.511315 7.783911 6.813736 4.441387 8.513352 8.262515 2.148224 3.250168 9.348506 9.573162 4.827543 9.957674 2.828694 4.150642 1.102423 6.907660 7.134239 3.536640 5.888192 4.896235 0.000000 2.901663 7.933415 8.445698 10.398918 9.986749 11.075471 5.511500 7.783945 6.813665 4.441475 8.261089 8.514889 2.148239 3.250268 9.574621 9.347301 4.827560 9.957846 2.828605 4.150585 1.102421 7.134629 6.906887 3.536788 5.888213 4.896141 1.765659 0.000000 4.097689 7.419416 7.423189 9.150233 9.147151 9.912678 4.828643 6.987869 6.260903 4.059791 7.507866 7.509760 2.168318 2.654921 8.443403 8.441694 4.881660 8.875197 3.448358 4.621685 1.097655 6.608259 6.607466 2.444665 5.949712 5.576156 1.772312 1.772307 0.000000 0.6735075 0.1008892 0.0961910 -24.32652 -18.80702 -10.04296 -10.03786 -10.03785 -10.03638 -10.03637 -9.99028 -9.97277 -9.97007 -9.95389 -9.92865 -9.92052 -9.91702 -9.90964 -9.89462 -9.18763 -7.01276 -6.99959 -6.99897 -1.19909 -1.19210 -1.18782 -1.17825 -1.17492 -0.99857 -0.85170 -0.83344 -0.78060 -0.75870 -0.73337 -0.71992 -0.69617 -0.65392 -0.63419 -0.62570 -0.61263 -0.56569 -0.56492 -0.55864 -0.54177 -0.53274 -0.51345 -0.50900 -0.49844 -0.49485 -0.48874 -0.46287 -0.45963 -0.45066 -0.44231 -0.42974 -0.42622 -0.42331 -0.42060 -0.40514 -0.39743 -0.39373 -0.38972 -0.38687 -0.37412 -0.36766 -0.36123 -0.34996 -0.34620 -0.33754 -0.33288 -0.32373 -0.32339 -0.30214 -0.27115 -0.26919 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9.624076 9.842770 4.894486 10.246609 2.891069 4.222751 1.105234 7.005212 7.229283 3.536622 5.965244 4.973831 0.000000 3.034240 8.115716 8.635705 10.727398 10.313224 11.444046 5.612464 7.972767 6.907551 4.504159 8.487026 8.738161 2.172095 3.282338 9.845487 9.619961 4.894478 10.245892 2.890994 4.222714 1.105231 7.230188 7.003787 3.536695 5.965270 4.973786 1.772360 0.000000 4.235450 7.576942 7.585347 9.465018 9.458214 10.272366 4.864864 7.141397 6.300719 4.056844 7.704086 7.708148 2.169029 2.643183 8.699607 8.695919 4.888488 9.151327 3.476077 4.645275 1.102237 6.649260 6.648228 2.396045 5.965842 5.607243 1.791153 1.791154 0.000000 0.6628074 0.0961985 0.0914092 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= 216 216 216 216 216 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 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= 10731 NPrTT= 55742 LenC2= 8572 LenP2D= 27390. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 1.73D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 213 213 213 213 213 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1571.17277192265 -1571.22477548594 -0.052003563295 -1571.37142202408 -0.146646538132 -1571.37113621760 0.000285806478 -1571.39411623362 -0.022980016026 -1571.39510063203 -0.000984398401 -1571.39518360021 -0.000082968179 -1571.39518890644 -0.000005306238 -1571.39517931490 0.000009591542 -1571.39517919521 0.000000119694 -1571.39517969309 -0.000000497887 -1571.39517986433 -0.000000171240 -1571.39517987808 -0.000000013749 -1571.39517987877 -0.000000000688 -1571.39517987888 -0.000000000112 -1571.39517987886 0.000000000025 -1571.39517988 16 1.566527536048e+03 -7.176761361092e+03 2.304203383188e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675764. IVT= 185684 IEndB= 185684 NGot= 939524096 MDV= 561337153 LenX= 561337153 LenY= 561281956 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.85147681e-02 -3.38353092e-03 5.65769111e-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 9 9 9 9 9 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.049238651 0.000039282 0.003370495 0.024254927 -0.048612869 0.010883144 0.024111658 0.048549324 0.011492721 -0.023666144 0.044516898 -0.010354084 -0.023532724 -0.044453886 -0.010913103 -0.047165399 0.000061340 -0.021166928 -0.013729182 0.000007621 -0.004928326 -0.007002576 -0.000049688 0.007502144 0.001935345 0.000022129 -0.002015478 0.002285894 0.000060232 -0.010715478 -0.018219794 0.042448624 -0.007188679 -0.018095934 -0.042410201 -0.007722077 0.001165496 0.000008606 -0.002005582 0.002593596 -0.000029922 0.006420944 0.020324231 -0.035465383 0.008213299 0.020222156 0.035417108 0.008662575 -0.002439383 -0.000018168 0.002300433 0.041065928 -0.000053995 0.018585260 -0.031107053 -0.000027721 -0.001193811 0.002084225 -0.000038857 0.008093432 0.007898899 0.000076989 -0.013272208 -0.004169572 0.000396041 0.001422883 -0.004165972 -0.000425959 0.001424895 -0.001724649 0.000012714 -0.002445943 -0.003754844 -0.000032086 0.005691299 0.001429139 -0.000005827 0.001197281 0.002236631 0.001426423 -0.000141590 0.002237857 -0.001419332 -0.000155834 -0.004311407 0.000000559 -0.001041684 0.049238651 0.018050548 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1571.41908417151 -1571.41911111764 -0.000026946129 -1571.41910913078 0.000001986858 -1571.41911199357 -0.000002862794 -1571.41911203341 -0.000000039840 -1571.41911204359 -0.000000010172 -1571.41911204478 -0.000000001194 -1571.41911204481 -0.000000000035 -1571.41911204483 -0.000000000019 -1571.41911204 9 1.565150625472e+03 -7.106677994467e+03 2.269973700024e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675764. IVT= 185684 IEndB= 185684 NGot= 939524096 MDV= 561337153 LenX= 561337153 LenY= 561281956 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= 27495 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.704655 -24.331492 -24.327834 -24.327831 -24.326296 -24.326280 -18.814298 -10.057204 -10.051811 -10.051778 -10.051364 -10.051354 -9.996725 -9.986377 -9.982100 -9.966382 -9.939921 -9.929385 -9.926393 -9.919262 -9.901631 -9.183673 -7.009305 -6.995777 -6.995437 -1.172495 -1.165406 -1.160969 -1.153565 -1.151223 -0.989437 -0.864730 -0.816317 -0.777321 -0.760235 -0.746214 -0.718657 -0.698370 -0.659861 -0.636272 -0.627396 -0.613105 -0.566582 -0.557952 -0.553445 -0.541746 -0.526795 -0.508371 -0.500740 -0.497043 -0.486086 -0.480105 -0.459986 -0.446080 -0.443441 -0.431988 -0.428625 -0.424485 -0.414071 -0.409753 -0.408416 -0.390043 -0.388088 -0.386320 -0.385984 -0.375082 -0.370570 -0.361087 -0.356560 -0.348413 -0.339516 -0.338683 -0.332582 -0.316115 -0.307010 -0.272993 -0.270510 -0.269842 -0.262876 -0.238435 -0.205477 -0.101130 -0.087394 -0.080091 -0.054685 -0.042468 -0.017416 -0.010877 0.017875 0.021805 0.065465 0.071166 0.083358 0.084358 0.095344 0.100207 0.103412 0.124598 0.130876 0.135367 0.146471 0.156898 0.168476 0.171927 0.179988 0.202741 0.204634 0.207084 0.209610 0.213754 0.231966 0.235385 0.237544 0.239370 0.250749 0.259734 0.263502 0.277888 0.286806 0.294821 0.306019 0.318168 0.326660 0.329505 0.330284 0.335236 0.341495 0.348523 0.351472 0.353456 0.357290 0.358035 0.370715 0.371624 0.378377 0.387882 0.393101 0.397499 0.408692 0.412129 0.420211 0.432126 0.451426 0.481060 0.493671 0.494590 0.504809 0.505112 0.507974 0.511627 0.532546 0.533177 0.537043 0.589089 0.604010 0.626625 0.645764 0.686633 0.690566 0.699713 0.713580 0.747128 0.751465 0.786070 0.787742 0.801887 0.811649 0.827665 0.834671 0.848743 0.863640 0.865397 0.873847 0.881888 0.893372 0.918042 0.923492 0.937666 0.958792 0.972452 0.993610 0.999974 1.011665 1.014935 1.019888 1.048612 1.050433 1.064898 1.065050 1.079834 1.080116 1.097749 1.111502 1.120369 1.133866 1.136951 1.214824 1.231164 1.269932 1.295679 1.321883 1.328688 1.435825 1.782180 1.801548 1.868678 1.889089 1.935157 1.974585 5.876939 5.911278 5.927413 8.824533 22.190620 22.263767 22.433195 22.444492 22.507464 22.529605 22.546910 22.559143 22.594619 22.616944 22.639494 22.681807 22.703580 22.769638 41.542507 52.897435 52.927070 52.941869 52.959007 52.976885 217.728548 137.016888 37.167414 37.167349 37.167533 37.167362 37.167395 29.116082 15.955810 15.954014 15.956661 15.955800 15.956146 15.957885 15.952850 15.956836 15.955637 15.955977 15.954680 15.954696 15.953658 15.955900 21.398120 20.479285 20.497432 20.497409 3.528876 3.590723 3.660838 3.747228 3.797511 2.513391 1.747112 1.829750 1.985086 2.286734 2.192217 1.570420 1.958416 1.996970 1.565648 2.217280 1.995796 1.519867 1.567526 2.535889 1.982715 2.803191 2.773495 2.194406 1.844870 2.491497 1.727229 1.535535 2.359775 1.863652 2.458190 1.494571 1.750394 2.971460 2.645783 1.759062 3.270858 1.465029 1.323594 2.782158 3.250479 2.716833 1.760979 2.975729 1.187475 1.960079 1.576299 2.137476 1.665538 2.067672 2.060028 2.359365 2.050279 2.251044 1.186471 1.846004 1.989237 2.115708 2.988018 1.409610 1.703836 2.656504 2.860181 2.816263 2.356585 2.133452 3.484838 1.671082 1.810607 3.115568 1.347348 1.682549 1.125708 1.469564 1.872757 1.543650 1.423246 1.422220 0.897907 1.661625 2.127674 1.514176 1.804006 1.264341 1.779550 1.387472 1.506087 1.366448 1.384684 1.290949 1.429737 1.734774 2.123309 1.352852 1.385997 1.654157 2.108041 1.821027 2.457954 1.980078 2.745761 1.809895 2.560783 1.410157 2.145447 1.803360 1.655464 1.558976 1.927807 2.105500 1.899890 1.565316 1.626711 1.973984 1.624528 2.399347 2.345964 1.752704 2.153522 1.795829 2.018069 2.242280 2.061358 2.877278 2.689310 2.805823 2.088593 2.650223 2.295398 3.143740 2.857719 2.267933 2.439649 3.194028 2.592042 2.668145 2.851956 2.071089 2.945554 2.724371 3.112433 3.036305 3.225663 2.817776 2.986196 2.884768 2.906701 2.858637 3.135915 3.053506 3.345549 2.989660 3.086956 3.057986 2.977733 3.072262 2.979855 3.098265 3.093557 3.007977 3.096681 3.157025 3.142147 2.593354 3.120559 2.732673 3.276028 3.091709 2.967446 3.191289 3.028125 3.079645 2.720932 2.996270 2.954772 3.673733 2.900913 3.034032 5.458586 6.235966 6.394210 6.427208 6.458742 6.495191 16.519209 16.578776 16.514582 34.870069 57.402379 57.408905 57.404995 57.406496 57.407898 57.403737 57.395073 57.408612 57.388518 57.398732 57.390359 57.393222 57.386716 57.384113 105.841411 135.439840 135.437099 135.435657 135.432004 135.428944 561.943135 1.565150625472D+03 PT1262S 2017-10-12T01:19:49.000+02:00 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 F F F F F O C C C C C C C C C C C C C C H H H H H H H H -0.005006 -0.125828 -0.125842 -0.128115 -0.128115 -0.122176 -0.260678 0.214475 -0.416523 0.395753 0.134103 0.133958 0.603649 -0.580909 0.042020 0.042020 -0.371666 0.107252 -0.372306 -0.197357 -0.816727 0.238381 0.238402 0.269538 0.258493 0.250858 0.246322 0.246319 0.229706 0.00000 -24.32628 -18.81430 -10.05720 -10.05181 -10.05178 -10.05136 -10.05135 -9.99673 -9.98638 -9.98210 -9.96638 -9.93992 -9.92939 -9.92639 -9.91926 -9.90163 -9.18367 -7.00931 -6.99578 -6.99544 -1.17249 -1.16541 -1.16097 -1.15357 -1.15122 -0.98944 -0.86473 -0.81632 -0.77732 -0.76024 -0.74621 -0.71866 -0.69837 -0.65986 -0.63627 -0.62740 -0.61311 -0.56658 -0.55795 -0.55345 -0.54175 -0.52680 -0.50837 -0.50074 -0.49704 -0.48609 -0.48010 -0.45999 -0.44608 -0.44344 -0.43199 -0.42862 -0.42449 -0.41407 -0.40975 -0.40842 -0.39004 -0.38809 -0.38632 -0.38598 -0.37508 -0.37057 -0.36109 -0.35656 -0.34841 -0.33952 -0.33868 -0.33258 -0.31612 -0.30701 -0.27299 -0.27051 -0.26984 -0.26288 -0.23844 -0.20548 -0.10113 -0.08739 -0.08009 -0.05469 -0.04247 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0.00605 -0.01104 -0.13768 0.07893 -0.04627 0.00970 -0.00556 0.00692 -0.00027 -0.00022 0.00001 0.00050 0.00000 -0.02536 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 0.74383 1.22403 0.97460 1.01025 1.08732 0.92779 1.78212 1.80242 1.80305 0.22896 0.22795 0.22717 0.66015 0.91249 0.92831 0.57942 0.98371 0.95574 1.13100 0.86128 1.03010 0.91577 1.35517 1.16575 1.39172 0.45378 0.35672 0.48760 1.13100 0.86128 1.03009 0.91577 1.35640 1.16603 1.39023 0.45434 0.35686 0.48692 1.13101 0.86127 1.03133 0.91776 1.35104 1.16227 1.39637 0.44543 0.35991 0.48600 1.13101 0.86127 1.03133 0.91776 1.35233 1.16253 1.39483 0.44600 0.36003 0.48531 1.13101 0.86126 1.03167 0.91809 1.11623 1.43582 1.35718 0.34014 0.48026 0.46833 1.13237 0.85929 0.94838 0.91134 0.98188 1.32086 1.11520 0.21009 0.46794 0.32098 1.17426 0.81393 0.74650 0.41796 0.90547 0.88770 0.83664 -0.05796 -0.16564 0.21027 1.17433 0.81414 0.73890 0.70481 0.80463 1.00283 0.80597 0.04882 0.20368 0.09052 1.17446 0.81403 0.77777 0.28911 0.75635 0.81689 0.96012 -0.05229 0.19334 -0.11519 1.17440 0.81392 0.76944 0.34393 0.88036 0.76562 0.87361 0.05013 0.02095 0.17628 1.17440 0.81392 0.76944 0.34398 0.88134 0.76574 0.87251 0.05018 0.02115 0.17643 1.17442 0.81399 0.75988 0.35557 0.91187 0.76090 0.90087 -0.20203 0.20076 -0.24293 1.17433 0.81403 0.74786 0.57017 0.91060 0.79564 0.92759 0.13508 0.24909 0.23720 1.17432 0.81405 0.76523 0.31185 0.88853 0.75691 0.89949 0.09984 0.03551 0.19378 1.17432 0.81405 0.76524 0.31183 0.88939 0.75709 0.89846 0.10003 0.03565 0.19347 1.17430 0.81417 0.74557 0.53737 0.91626 0.81109 0.91591 0.02643 0.28518 0.12453 1.17435 0.81405 0.76743 0.32425 0.72510 0.94801 0.86284 0.03968 0.03595 0.18245 1.17446 0.81390 0.74040 0.71858 0.73797 0.85682 0.94771 -0.01182 0.26082 0.06543 1.17438 0.81405 0.75196 0.52869 0.91252 0.76835 0.93508 0.01511 0.22866 0.07752 1.17418 0.81433 0.72327 0.72621 0.92350 0.93379 0.87834 0.21751 0.23205 0.17173 0.50955 0.25289 0.50954 0.25296 0.51119 0.22746 0.51632 0.22899 0.51165 0.23479 0.50551 0.24736 0.50551 0.24736 0.51164 0.26261 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 F F F F F O C C C C C C C C C C C C C C H H H H H H H H -0.059290 -0.148879 -0.148916 -0.142402 -0.142402 -0.139995 -0.268343 0.230864 -0.388629 0.385417 0.131359 0.130915 0.566695 -0.561591 0.060465 0.060468 -0.350820 0.125901 -0.304263 -0.206321 -0.794918 0.237559 0.237503 0.261356 0.254693 0.253561 0.247128 0.247129 0.225755 0.00000 7.26423709e-02 -2.63407799e-03 5.35019920e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1846 -0.0067 1.3599 1.3724 -145.7860 -136.8495 -113.3168 0.0412 -7.4960 -0.1453 -13.8019 -4.8654 18.6673 0.0412 -7.4960 -0.1453 -220.1214 -1.0728 0.7299 -46.5026 -0.4669 -10.1827 -39.8762 -0.3313 -2.3958 0.0099 -12555.5401 -1102.3145 -718.5245 -4.4482 -352.6032 -5.3770 -2.1048 -57.6035 -1.8493 -2213.2903 -1915.8453 -303.2591 -2.3444 -38.7167 -1.8621 0 -1571.419112 6.312E-9 1.685E-4 -10.2613551,-3.6173286,13.8786837,0.030653,-5.5730734,-0.1080188 C01 [X(C14H8Cl1F5O1)] 0.0726424 -0.0026341 0.5350199 @ 0.000228017 0.000000038 0.000031096 -0.000103492 0.000158495 -0.000033513 -0.000102139 -0.000154866 -0.000035708 0.000262182 -0.000442143 0.000099846 0.000260258 0.000442310 0.000105731 0.000415400 -0.000000216 0.000162595 -0.000008548 0.000001442 0.000026147 0.000048917 0.000004377 0.000061954 -0.000118187 -0.000002374 -0.000146255 0.000165924 -0.000001409 -0.000067943 0.000194057 -0.000134846 0.000080275 0.000192102 0.000128285 0.000087640 0.000169773 0.000000697 -0.000100626 -0.000097879 0.000000021 -0.000076989 -0.000317370 0.000550917 -0.000122844 -0.000312764 -0.000551981 -0.000129388 -0.000017467 0.000000274 0.000054080 -0.000480396 0.000001482 -0.000188369 -0.000375486 -0.000000141 -0.000024634 0.000131402 -0.000000149 0.000070838 -0.000147492 -0.000000969 0.000189133 -0.000044251 -0.000000622 0.000030329 -0.000043829 0.000001398 0.000034393 -0.000024480 -0.000000398 0.000003029 0.000012749 0.000000237 -0.000028211 0.000034740 -0.000000016 0.000001044 0.000040061 0.000023575 -0.000026006 0.000040151 -0.000023516 -0.000026315 -0.000001952 0.000000099 -0.000031328 314.59421599999985 AuxInfo=1/0/N:21,17,20,14,9,13,10,8,19,11,12,16,15,18,1,2,3,5,4,6,7/E:(10,11)(12,13)(16,17)(18,19)/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:29ClFFFFFOC3CC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;;;;s7s8;s7;s2s8;s3s8;;s10s13;s4s12;s5s11;s10;s6s15s16;s1s13;s17s19;s13;s9;s9;s14;s17;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000187593 EM64L-G09RevD.01 12-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C14H8ClF5O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 314.59421599999985 0 1 AuxInfo=1/0/N:21,17,20,14,9,13,10,8,19,11,12,16,15,18,1,2,3,5,4,6,7/E:(10,11)(12,13)(16,17)(18,19)/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:29ClFFFFFOC3CC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;;;;s7s8;s7;s2s8;s3s8;;s10s13;s4s12;s5s11;s10;s6s15s16;s1s13;s17s19;s13;s9;s9;s14;s17;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6574.inp" -scrdir="/scratch/" chk=000187593-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 000187593 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 19 19 19 19 19 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000554 0.000170 0.012113 0.003654 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.030849e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1700.1346036844 234 548 234 81 81 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 0 314.59421599999985 AuxInfo=1/0/N:21,17,20,14,9,13,10,8,19,11,12,16,15,18,1,2,3,5,4,6,7/E:(10,11)(12,13)(16,17)(18,19)/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:29ClFFFFFOC3CC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;;;;s7s8;s7;s2s8;s3s8;;s10s13;s4s12;s5s11;s10;s6s15s16;s1s13;s17s19;s13;s9;s9;s14;s17;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.690166 0.000000 8.696109 4.840300 0.000000 11.241990 5.582164 2.779309 0.000000 11.237375 2.779331 5.582181 4.841854 0.000000 12.318737 4.825670 4.825674 2.794396 2.794383 0.000000 6.029273 3.437908 3.441473 5.509438 5.507194 6.291661 0.000000 8.289973 2.420917 2.420951 3.732172 3.732171 4.236052 2.391351 0.000000 6.894435 2.884329 2.884654 4.976707 4.976539 5.743550 1.477127 1.508090 0.000000 4.622275 4.475525 4.480038 6.800846 6.797858 7.702167 1.410952 3.710050 2.457335 0.000000 9.057602 1.393529 3.684990 4.188827 2.430110 3.698744 3.237647 1.410621 2.547356 4.534621 0.000000 9.060398 3.684959 1.393541 2.430122 4.188832 3.698760 3.239484 1.410614 2.547505 4.536793 2.404209 0.000000 2.811407 6.602362 6.609150 8.890896 8.885813 9.833076 3.703552 6.092642 4.922300 2.467126 6.808416 6.811645 0.000000 4.108072 5.387023 5.393526 7.550876 7.546192 8.422278 2.381664 4.765481 3.728196 1.415367 5.474537 5.477672 1.412887 0.000000 10.383951 4.194563 2.405542 1.387617 3.706354 2.420153 4.459841 2.468201 3.851697 5.819318 2.801215 1.407775 8.021193 6.646453 0.000000 10.381452 2.405544 4.194580 3.706355 1.387616 2.420146 4.458466 2.468201 3.851589 5.817578 1.407762 2.801220 8.018382 6.643802 2.439475 0.000000 4.109424 5.040282 5.043097 7.571663 7.569795 8.560865 2.501742 4.361363 2.879688 1.414605 5.228422 5.229737 2.871805 2.457616 6.597280 6.596207 0.000000 10.984024 3.692912 3.692914 2.420951 2.420955 1.385574 4.955829 2.850478 4.358052 6.361963 2.430474 2.430482 8.559246 7.156533 1.408686 1.408691 7.182607 0.000000 1.829429 6.963143 6.968736 9.463512 9.459376 10.490060 4.199911 6.473007 5.104538 2.793094 7.254438 7.257068 1.420083 2.413302 8.570469 8.568187 2.438245 9.154628 0.000000 2.782590 6.308411 6.312187 8.900530 8.897855 9.945801 3.761598 5.766428 4.292281 2.433830 6.599236 6.600995 2.476407 2.814172 7.970967 7.969472 1.413672 8.572752 1.403811 0.000000 3.136870 7.731626 7.739505 9.852252 9.846008 10.750846 4.925745 7.298037 6.264664 3.856099 7.935518 7.939289 1.514302 2.548057 9.049307 9.045918 4.386100 9.552728 2.569115 3.868825 0.000000 6.840558 3.890716 2.525267 5.007199 5.816865 6.229798 2.124490 2.160859 1.106427 2.746752 3.414012 2.702559 5.119077 4.063503 4.093366 4.601207 2.830239 4.867539 5.121784 4.181135 6.512926 0.000000 6.839267 2.526187 3.890038 5.816268 5.007569 6.229618 2.124448 2.160788 1.106444 2.746057 2.702924 3.413533 5.117992 4.062645 4.600781 4.093530 2.829473 4.867376 5.120625 4.180124 6.511802 1.808927 0.000000 4.988045 5.366782 5.374031 7.227289 7.221842 7.990346 2.549821 4.752441 4.022758 2.162826 5.351042 5.354609 2.178115 1.094488 6.366244 6.363166 3.436410 6.812202 3.416942 3.908326 2.763500 4.491265 4.490578 0.000000 4.948846 4.799369 4.799790 7.332054 7.331807 8.315641 2.808484 4.084221 2.587898 2.201144 4.968346 4.968520 3.964887 3.460838 6.345135 6.344988 1.093317 6.930931 3.422023 2.166647 5.479184 2.351270 2.350976 4.352855 0.000000 2.893340 6.958654 6.961462 9.610029 9.608010 10.692573 4.669037 6.464207 4.958098 3.429725 7.299448 7.300749 3.459880 3.907795 8.691856 8.690734 2.178167 9.308784 2.169200 1.093721 4.737827 4.718329 4.717374 5.002021 2.492536 0.000000 3.034448 8.628492 8.124282 10.320382 10.721884 11.444850 5.612470 7.973214 6.907794 4.504161 8.734977 8.491376 2.172107 3.282309 9.624077 9.842771 4.894486 10.246610 2.891069 4.222752 1.105234 7.005212 7.229283 3.536622 5.965244 4.973831 0.000000 3.034241 8.115715 8.635704 10.727397 10.313223 11.444045 5.612464 7.972766 6.907550 4.504158 8.487025 8.738161 2.172095 3.282337 9.845486 9.619961 4.894477 10.245892 2.890993 4.222714 1.105230 7.230188 7.003786 3.536694 5.965270 4.973785 1.772360 0.000000 4.235450 7.576942 7.585347 9.465018 9.458214 10.272366 4.864865 7.141397 6.300719 4.056844 7.704086 7.708149 2.169029 2.643183 8.699608 8.695920 4.888488 9.151327 3.476077 4.645276 1.102237 6.649260 6.648228 2.396045 5.965842 5.607243 1.791153 1.791153 0.000000 C14H8ClF5O 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 0 314.59421599999985 AuxInfo=1/0/N:21,17,20,14,9,13,10,8,19,11,12,16,15,18,1,2,3,5,4,6,7/E:(10,11)(12,13)(16,17)(18,19)/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:29ClFFFFFOC3CC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;;;;s7s8;s7;s2s8;s3s8;;s10s13;s4s12;s5s11;s10;s6s15s16;s1s13;s17s19;s13;s9;s9;s14;s17;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6628075 0.0961985 0.0914092 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= 10731 NPrTT= 55742 LenC2= 8572 LenP2D= 27390. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 1.73D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 213 213 213 213 213 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1571.20852396758 -1571.24226590182 -0.033741934249 -1571.39386593632 -0.151600034491 -1571.40046037225 -0.006594435935 -1571.41808154127 -0.017621169020 -1571.41891918920 -0.000837647934 -1571.41904150941 -0.000122320208 -1571.41904885419 -0.000007344777 -1571.41911241057 -0.000063556379 -1571.41911217653 0.000000234041 -1571.41911275846 -0.000000581933 -1571.41911285384 -0.000000095381 -1571.41911286684 -0.000000012995 -1571.41911286800 -0.000000001161 -1571.41911286806 -0.000000000060 -1571.41911286804 0.000000000022 -1571.41911287 16 1.565150654821e+03 -7.106678162965e+03 2.269973791592e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=384676144. IVT= 186064 IEndB= 186064 NGot= 939524096 MDV= 561336773 LenX= 561336773 LenY= 561281576 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= 27495 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= 939523568 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384499052. 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= 27495 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= 1.38D-14 1.11D-09 XBig12= 4.54D+02 1.09D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.38D-14 1.11D-09 XBig12= 1.26D+02 2.69D+00. 87 vectors produced by pass 2 Test12= 1.38D-14 1.11D-09 XBig12= 6.48D-01 1.49D-01. 87 vectors produced by pass 3 Test12= 1.38D-14 1.11D-09 XBig12= 1.01D-03 5.83D-03. 80 vectors produced by pass 4 Test12= 1.38D-14 1.11D-09 XBig12= 2.98D-07 8.51D-05. 24 vectors produced by pass 5 Test12= 1.38D-14 1.11D-09 XBig12= 5.85D-11 9.64D-07. 3 vectors produced by pass 6 Test12= 1.38D-14 1.11D-09 XBig12= 1.22D-14 8.99D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 455 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 170.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 258.072 0.017 124.126 9.345 -0.115 128.934 428.694 0.004 253.972 38.851 -0.222 244.910 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1953.900S 2017-10-12T01:28:04.000+02:00 -100.70465 -24.33149 -24.32783 -24.32783 -24.32630 -24.32628 -18.81430 -10.05721 -10.05181 -10.05178 -10.05136 -10.05135 -9.99673 -9.98638 -9.98210 -9.96638 -9.93992 -9.92938 -9.92639 -9.91926 -9.90163 -9.18367 -7.00930 -6.99577 -6.99543 -1.17250 -1.16541 -1.16097 -1.15357 -1.15122 -0.98944 -0.86473 -0.81632 -0.77732 -0.76023 -0.74621 -0.71866 -0.69837 -0.65986 -0.63627 -0.62740 -0.61311 -0.56658 -0.55795 -0.55344 -0.54175 -0.52680 -0.50837 -0.50074 -0.49704 -0.48609 -0.48010 -0.45999 -0.44608 -0.44344 -0.43199 -0.42863 -0.42449 -0.41407 -0.40975 -0.40842 -0.39004 -0.38809 -0.38632 -0.38598 -0.37508 -0.37057 -0.36109 -0.35656 -0.34841 -0.33952 -0.33868 -0.33258 -0.31611 -0.30701 -0.27299 -0.27051 -0.26984 -0.26288 -0.23843 -0.20548 -0.10113 -0.08739 -0.08009 -0.05469 -0.04247 -0.01741 -0.01088 0.01787 0.02180 0.06546 0.07117 0.08336 0.08436 0.09534 0.10021 0.10341 0.12460 0.13088 0.13537 0.14647 0.15690 0.16848 0.17193 0.17999 0.20274 0.20464 0.20709 0.20962 0.21376 0.23197 0.23538 0.23754 0.23937 0.25075 0.25974 0.26350 0.27789 0.28681 0.29482 0.30602 0.31817 0.32669 0.32951 0.33029 0.33524 0.34150 0.34853 0.35147 0.35346 0.35729 0.35804 0.37071 0.37162 0.37838 0.38787 0.39310 0.39750 0.40868 0.41213 0.42020 0.43212 0.45143 0.48106 0.49368 0.49458 0.50480 0.50511 0.50798 0.51163 0.53254 0.53318 0.53705 0.58909 0.60401 0.62662 0.64576 0.68664 0.69057 0.69971 0.71359 0.74714 0.75146 0.78607 0.78774 0.80189 0.81165 0.82766 0.83468 0.84875 0.86364 0.86539 0.87385 0.88189 0.89337 0.91804 0.92349 0.93766 0.95879 0.97245 0.99361 0.99998 1.01167 1.01493 1.01989 1.04862 1.05043 1.06489 1.06505 1.07983 1.08012 1.09775 1.11151 1.12037 1.13386 1.13695 1.21483 1.23117 1.26993 1.29568 1.32188 1.32869 1.43583 1.78218 1.80155 1.86868 1.88909 1.93516 1.97459 5.87695 5.91128 5.92742 8.82454 22.19062 22.26377 22.43320 22.44449 22.50746 22.52960 22.54691 22.55914 22.59462 22.61695 22.63949 22.68181 22.70358 22.76964 41.54251 52.89743 52.92707 52.94187 52.95901 52.97689 217.72855 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 F F F F F O C C C C C C C C C C C C C C H H H H H H H H -0.059298 -0.148879 -0.148919 -0.142404 -0.142403 -0.139994 -0.268322 0.230879 -0.388693 0.385361 0.131359 0.130920 0.566648 -0.561582 0.060483 0.060472 -0.350755 0.125873 -0.304216 -0.206333 -0.794905 0.237576 0.237521 0.261356 0.254685 0.253561 0.247124 0.247127 0.225757 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 Cl F F F F F O C C C C C C C C C C C C C C -0.059298 -0.148879 -0.148919 -0.142404 -0.142403 -0.139994 -0.268322 0.230879 0.086404 0.385361 0.131359 0.130920 0.566648 -0.300225 0.060483 0.060472 -0.096070 0.125873 -0.304216 0.047228 -0.074897 0.00000 -8.37913129e-02 2.28040005e-03 -5.33361681e-01 2.58071522e+02 1.69860794e-02 1.24126017e+02 9.34505874e+00 -1.14763418e-01 1.28934123e+02 -3.4306 -0.0023 -0.0009 0.0016 3.7505 4.5550 11.1403 21.3606 33.6013 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 10.5229 21.2852 33.5949 67.4399 107.7561 113.3287 119.7735 125.1863 127.1910 161.1294 211.8955 213.4704 229.8973 253.6065 257.9868 281.6015 287.0609 296.1967 317.4727 323.4471 346.6411 372.3525 407.0631 426.5355 441.3354 451.4824 497.0831 532.5592 543.5530 567.4895 590.8119 606.7449 632.4220 675.4397 699.2987 702.0922 721.6290 769.3827 795.3531 880.3755 884.6381 893.4802 924.6254 931.1180 968.2961 1014.3158 1022.8277 1030.7851 1047.1633 1073.0564 1088.9862 1147.5334 1163.7676 1220.9253 1234.9692 1238.4855 1274.4542 1364.1366 1373.0458 1383.2978 1392.4766 1401.4474 1414.5781 1458.3596 1458.8879 1460.4833 1468.9552 1473.6945 1481.8598 1579.2812 1609.6321 1615.7006 1628.3858 2988.3898 2990.8535 3051.9034 3068.4099 3100.5686 3156.6848 3157.6745 3176.4760 8.1587 6.9482 10.7396 6.6589 9.7202 1.0557 12.2586 7.2043 13.7496 16.5380 12.8075 3.3669 4.9917 12.8049 18.4574 3.0600 10.7033 5.8326 11.2146 6.5525 9.4270 12.5983 8.9061 14.4101 2.9037 10.8564 4.4374 7.2140 9.3934 3.3847 7.9910 8.5249 12.1610 8.3214 4.3678 3.9516 8.5122 9.7761 1.3968 1.4958 4.7927 5.8797 1.3584 8.4447 2.8673 1.9752 4.5466 2.1675 1.5284 7.7832 7.7820 1.6189 1.6612 1.1313 2.5870 6.6895 1.7201 2.0124 8.7260 2.5162 9.3439 1.2619 2.7548 2.3775 8.7333 1.0539 10.5414 1.1271 1.2885 6.3927 10.6220 7.2828 11.8901 1.0369 1.0557 1.1080 1.0972 1.1000 1.0886 1.0912 1.0968 0.0005 0.0019 0.0071 0.0178 0.0665 0.0080 0.1036 0.0665 0.1311 0.2530 0.3388 0.0904 0.1554 0.4852 0.7238 0.1430 0.5197 0.3015 0.6660 0.4039 0.6674 1.0291 0.8695 1.5446 0.3332 1.3038 0.6460 1.2055 1.6352 0.6422 1.6434 1.8491 2.8657 2.2368 1.2585 1.1476 2.6117 3.4096 0.5206 0.6831 2.2099 2.7655 0.6842 4.3136 1.5839 1.1973 2.8025 1.3569 0.9875 5.2803 5.4373 1.2560 1.3256 0.9935 2.3247 6.0454 1.6461 2.2064 9.6925 2.8368 10.6747 1.4603 3.2478 2.9792 10.9515 1.3244 13.4018 1.4422 1.6671 9.3940 16.2147 11.2013 18.5759 5.4561 5.5640 6.0805 6.0866 6.2303 6.3910 6.4106 6.5205 0.0584 0.0560 0.1914 0.8706 0.7623 0.7951 0.7551 2.1743 0.1017 0.0597 2.8817 1.0524 1.2825 0.6749 0.0588 6.6977 0.0501 3.4481 3.9375 1.6330 0.8904 0.0031 4.0632 0.0129 7.8240 0.9870 0.9660 2.6579 0.3331 3.4872 0.1467 26.6457 0.0012 39.7769 0.2036 0.4291 4.7244 41.4062 34.2417 7.2788 127.3584 6.9974 1.0241 63.3110 48.2379 63.0523 56.1340 47.6242 10.7989 0.0812 44.2645 138.7957 86.9791 13.4810 62.4129 45.4292 104.5323 16.2022 6.8476 38.4904 64.5313 21.9097 1.1186 53.8477 229.3655 27.9060 85.9794 45.2322 83.0463 45.8390 0.4761 41.2005 28.2324 18.8972 26.1950 7.4328 12.5579 16.1674 10.0259 2.3425 7.0389 17 9 9 9 9 9 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 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