Gaussian 09 GINC-KIMIK2073 CBGUSER 000257582 EM64L-G09RevD.01 23-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 256.23499999999984 0 1 AuxInfo=1/0/N:19,17,18,15,16,13,14,5,7,12,4,10,9,8,6,11,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,12.3,13.3,14.3,15.3,16.3,17.1/rA:31SOO1CCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s4;s2s4;s6;s1s5;s8s9;s2s3s6;s8;s10;s1s13;s12;s12;s15;s16;s17s18;s4;s5;s5;s7;s7;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8619.inp" -scrdir="/scratch/" chk=000257582.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000257582 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 2 3 4 4 4 4 5 5 5 6 6 7 7 8 8 9 10 12 12 13 13 14 15 15 16 16 17 17 18 18 19 9 14 7 11 11 5 6 7 20 9 21 22 8 11 23 24 10 12 10 13 15 16 14 25 26 17 27 18 28 19 29 19 30 31 1.732 1.7458 1.4614 1.4049 1.2007 1.5405 1.5188 1.543 1.1207 1.4822 1.1148 1.1086 1.3514 1.4792 1.1013 1.1004 1.4698 1.4763 1.3787 1.4464 1.406 1.4035 1.3593 1.0844 1.0762 1.3958 1.0899 1.398 1.0914 1.3997 1.0887 1.3976 1.0894 1.0889 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 9 7 5 5 5 6 6 7 4 4 4 9 9 21 4 4 8 2 2 2 4 4 23 6 6 10 1 1 5 8 8 9 2 2 3 8 8 15 10 10 14 1 1 13 12 12 17 12 12 18 15 15 19 16 16 19 17 17 18 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 14 11 6 7 20 7 20 20 9 21 22 21 22 22 8 11 11 4 23 24 23 24 24 10 12 12 5 10 10 9 13 13 3 6 6 15 16 16 14 25 25 13 26 26 17 27 27 18 28 28 19 29 29 19 30 30 18 31 31 92.9054 110.9297 112.6638 114.6473 108.3938 103.1069 108.0804 109.7086 108.3159 110.89 110.1081 109.3478 112.4146 105.7726 123.104 107.3569 129.4243 106.1591 105.9972 104.7964 114.1877 114.2156 110.5781 116.5694 124.649 118.7273 125.061 110.2964 124.6411 119.9603 127.0111 113.0258 117.6167 108.5584 133.8158 119.7627 120.5261 119.711 113.1746 121.4821 125.3418 110.5918 120.8701 128.5379 120.023 119.9204 120.0531 119.9634 120.0564 119.9667 120.1315 119.9097 119.9583 120.1928 119.6836 120.1192 119.9736 119.9828 120.0421 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 14 14 9 9 11 11 11 7 7 6 6 6 7 7 7 20 20 20 5 5 7 7 20 20 5 5 5 6 6 6 20 20 20 4 4 21 21 22 22 4 4 11 11 4 4 8 8 6 6 12 12 6 6 10 10 1 1 5 5 8 8 9 9 8 8 16 16 8 8 15 15 10 10 25 25 12 12 27 27 12 12 28 28 15 15 29 29 16 16 30 30 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 9 9 14 14 7 7 7 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 11 11 11 11 10 10 10 10 12 12 12 12 10 10 10 10 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 5 10 13 26 4 23 24 3 6 9 21 22 9 21 22 9 21 22 8 11 8 11 8 11 2 23 24 2 23 24 2 23 24 1 10 1 10 1 10 10 12 10 12 2 3 2 3 9 13 9 13 15 16 15 16 8 13 8 13 14 25 14 25 17 27 17 27 18 28 18 28 1 26 1 26 19 29 19 29 19 30 19 30 18 31 18 31 17 31 17 31 -179.7956 0.6408 -0.2709 179.5737 11.7576 -110.0342 132.9709 -178.5691 0.4833 42.1306 -77.8611 165.4234 159.6451 39.6534 -77.0621 -77.426 162.5822 45.8668 -33.2701 143.1656 -157.4118 19.0239 86.468 -97.0963 -141.3799 -24.9768 103.6682 -18.5518 97.8513 -133.5037 96.4019 -147.1949 -18.55 152.3341 -28.1633 -86.7139 92.7886 30.4453 -150.0521 3.1116 -179.6101 -172.4828 4.7955 -12.8036 166.0329 163.3308 -17.8328 15.2775 -165.3815 -162.1694 17.1716 -128.5805 51.2503 48.6435 -131.5257 178.587 -0.8412 -0.9789 179.5929 -178.7171 1.6997 0.6625 -178.9206 -179.7592 0.9163 0.4087 -178.9159 179.4061 -1.9291 -0.763 177.9018 -0.16 -179.9896 179.4042 -0.4254 0.1978 -179.5386 179.5215 -0.215 0.513 179.7544 -178.1531 1.0883 -0.4512 179.9874 179.2851 -0.2762 0.095 179.6561 -179.1431 0.418 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 186 186 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 31 31 31 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= 10153 NPrTT= 51794 LenC2= 9203 LenP2D= 30342. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 6.44D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00351 0.00596 0.01127 0.01264 0.01338 0.01511 0.01665 0.01761 0.01784 0.01962 0.01990 0.02034 0.02078 0.02102 0.02105 0.02114 0.02117 0.02124 0.02260 0.02404 0.02865 0.03538 0.03716 0.04284 0.04695 0.04758 0.05626 0.05871 0.06660 0.08702 0.09181 0.10691 0.11362 0.14883 0.15820 0.15946 0.16000 0.16000 0.16002 0.16017 0.16142 0.18742 0.21922 0.22011 0.22019 0.22718 0.23511 0.23869 0.24566 0.24982 0.25074 0.26180 0.26782 0.27608 0.28025 0.29396 0.30402 0.31238 0.31533 0.32184 0.32775 0.33530 0.33641 0.33709 0.34536 0.34848 0.34866 0.34897 0.34949 0.34995 0.35434 0.35740 0.36124 0.36558 0.36818 0.38770 0.41607 0.41660 0.42248 0.44924 0.45123 0.45712 0.45910 0.46852 0.52324 0.56495 0.97959 RFO step: Lambda=-4.30745855D-07. 1 2 0.00121210 0.00000071 0.00000155 0.00000148 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 3.38380 3.40917 2.80906 2.71515 2.35430 2.91855 2.88941 2.92398 2.09950 2.84716 2.10157 2.08796 2.61544 2.80446 2.09169 2.08026 2.80327 2.82093 2.64401 2.74369 2.69045 2.68396 2.60708 2.06306 2.05611 2.66561 2.07093 2.66540 2.06527 2.67301 2.07043 2.67214 2.06969 2.07069 1.57301 1.91760 1.96483 1.99925 1.89376 1.79413 1.89148 1.91661 1.86940 1.91903 1.93231 1.91810 1.95607 1.86939 2.12595 1.89699 2.25978 1.84800 1.88567 1.86774 1.94517 1.99433 1.91702 2.02849 2.18760 2.06669 2.17774 1.95266 2.15187 2.10027 2.21702 1.96588 2.08993 1.88198 2.31114 2.09018 2.12279 2.07008 1.98406 2.14989 2.14904 1.94901 2.07481 2.25923 2.10811 2.08563 2.08911 2.10403 2.08880 2.09035 2.09560 2.09037 2.09721 2.10143 2.08574 2.09596 2.08693 2.09800 2.09825 3.11171 0.01503 -0.00873 3.11693 0.33527 -1.75053 2.46930 3.02013 -0.13666 0.83354 -1.25004 2.97095 2.87514 0.79156 -1.27064 -1.25986 2.93974 0.87754 -0.63874 2.47286 -2.79891 0.31270 1.45598 -1.71560 -2.52215 -0.47590 1.71003 -0.38500 1.66124 -2.43601 1.62521 -2.61172 -0.42579 2.61345 -0.57801 -1.58555 1.50618 0.49092 -2.70054 0.05397 -3.11888 -3.05081 0.05952 -0.12134 3.00238 2.98723 -0.17223 0.27394 -2.87226 -2.83866 0.29832 -2.31018 0.84937 0.79954 -2.32410 3.11998 -0.01762 0.02253 -3.11508 -3.12614 0.03589 0.01115 -3.11001 -3.13527 0.03441 -0.01109 -3.12459 3.11829 -0.02510 -0.00554 3.13425 0.00053 -3.12300 3.12170 -0.00183 0.01895 -3.12177 3.13240 -0.00833 0.01438 -3.13874 -3.12541 0.00465 -0.01002 3.13532 3.13070 -0.00714 -0.00654 3.13130 -3.13653 0.00131 0.00003 0.00003 -0.00003 0.00007 0.00011 -0.00004 0.00003 0.00002 -0.00001 0.00001 -0.00003 0.00002 0.00008 0.00005 0.00001 0.00001 -0.00007 0.00002 0.00000 -0.00003 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00001 -0.00003 0.00002 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00003 -0.00004 0.00008 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00021 -0.00020 0.00003 -0.00001 -0.00002 0.00004 -0.00006 0.00002 -0.00006 0.00002 0.00004 -0.00014 0.00014 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00005 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00002 0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00004 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00002 -0.00004 0.00000 -0.00002 0.00000 0.00004 -0.00003 0.00001 0.00000 0.00001 0.00000 0.00002 -0.00003 0.00001 -0.00005 -0.00001 0.00001 0.00001 -0.00002 -0.00003 -0.00002 -0.00001 0.00002 0.00003 0.00006 0.00003 0.00003 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00009 -0.00005 -0.00016 -0.00006 0.00017 0.00004 0.00009 0.00003 0.00003 -0.00002 -0.00003 0.00003 0.00001 -0.00004 -0.00001 -0.00005 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-0.00116 -0.00119 -0.00127 -0.00121 -0.00124 -0.00132 -0.00037 -0.00055 -0.00065 -0.00083 -0.00067 -0.00085 -0.00006 -0.00074 -0.00015 -0.00084 0.00038 -0.00004 0.00047 0.00005 -0.00030 -0.00049 0.00032 0.00013 -0.00022 0.00082 -0.00091 0.00013 0.00045 0.00061 0.00060 0.00076 -0.00139 -0.00033 -0.00156 -0.00050 0.00042 0.00024 -0.00059 -0.00076 -0.00038 -0.00036 0.00065 0.00067 0.00177 0.00069 0.00071 -0.00037 0.00013 0.00007 0.00031 0.00024 -0.00026 -0.00011 -0.00028 -0.00013 0.00027 -0.00005 0.00033 0.00002 -0.00021 0.00011 -0.00035 -0.00004 3.38363 3.40919 2.80904 2.71541 2.35428 2.91834 2.88957 2.92385 2.09949 2.84711 2.10155 2.08799 2.61550 2.80453 2.09174 2.08027 2.80315 2.82096 2.64405 2.74363 2.69044 2.68395 2.60708 2.06308 2.05611 2.66559 2.07095 2.66539 2.06523 2.67300 2.07043 2.67213 2.06969 2.07070 1.57299 1.91738 1.96484 1.99903 1.89410 1.79407 1.89152 1.91648 1.86942 1.91884 1.93252 1.91800 1.95612 1.86940 2.12587 1.89684 2.26001 1.84790 1.88579 1.86781 1.94495 1.99448 1.91701 2.02847 2.18807 2.06622 2.17788 1.95270 2.15168 2.10043 2.21686 1.96589 2.08980 1.88197 2.31128 2.08979 2.12316 2.07008 1.98401 2.14988 2.14908 1.94903 2.07481 2.25923 2.10813 2.08558 2.08914 2.10400 2.08885 2.09033 2.09559 2.09036 2.09723 2.10147 2.08570 2.09596 2.08692 2.09800 2.09826 3.11184 0.01533 -0.00992 3.11669 0.33671 -1.74884 2.47089 3.01936 -0.13778 0.83376 -1.24960 2.97137 2.87515 0.79178 -1.27043 -1.25993 2.93989 0.87768 -0.63863 2.47306 -2.79851 0.31318 1.45655 -1.71495 -2.52317 -0.47695 1.70890 -0.38617 1.66005 -2.43729 1.62400 -2.61296 -0.42712 2.61308 -0.57855 -1.58620 1.50535 0.49025 -2.70139 0.05392 -3.11962 -3.05097 0.05868 -0.12096 3.00234 2.98770 -0.17218 0.27364 -2.87274 -2.83835 0.29846 -2.31040 0.85019 0.79863 -2.32397 3.12044 -0.01701 0.02313 -3.11432 -3.12753 0.03556 0.00959 -3.11051 -3.13485 0.03466 -0.01168 -3.12535 3.11791 -0.02547 -0.00490 3.13491 0.00230 -3.12231 3.12240 -0.00220 0.01908 -3.12170 3.13270 -0.00808 0.01412 -3.13886 -3.12569 0.00452 -0.00975 3.13528 3.13103 -0.00713 -0.00674 3.13141 -3.13688 0.00127 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000206 0.000034 0.004052 0.001212 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.175460e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 2 3 4 4 4 4 5 5 5 6 6 7 7 8 8 9 10 12 12 13 13 14 15 15 16 16 17 17 18 18 19 9 14 7 11 11 5 6 7 20 9 21 22 8 11 23 24 10 12 10 13 15 16 14 25 26 17 27 18 28 19 29 19 30 31 1.7906 1.8041 1.4865 1.4368 1.2458 1.5444 1.529 1.5473 1.111 1.5067 1.1121 1.1049 1.384 1.4841 1.1069 1.1008 1.4834 1.4928 1.3992 1.4519 1.4237 1.4203 1.3796 1.0917 1.088 1.4106 1.0959 1.4105 1.0929 1.4145 1.0956 1.414 1.0952 1.0958 -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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 9 7 5 5 5 6 6 7 4 4 4 9 9 21 4 4 8 2 2 2 4 4 23 6 6 10 1 1 5 8 8 9 2 2 3 8 8 15 10 10 14 1 1 13 12 12 17 12 12 18 15 15 19 16 16 19 17 17 18 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 14 11 6 7 20 7 20 20 9 21 22 21 22 22 8 11 11 4 23 24 23 24 24 10 12 12 5 10 10 9 13 13 3 6 6 15 16 16 14 25 25 13 26 26 17 27 27 18 28 28 19 29 29 19 30 30 18 31 31 90.127 109.8702 112.5766 114.5486 108.5044 102.7958 108.3739 109.8139 107.1087 109.9526 110.7132 109.899 112.0744 107.1081 121.8079 108.6893 129.4759 105.8827 108.0407 107.0134 111.4502 114.2669 109.837 116.2236 125.3405 118.4126 124.7752 111.8789 123.2931 120.3367 127.0261 112.6367 119.7443 107.8296 132.4187 119.7586 121.6268 118.6068 113.6783 123.1797 123.1311 111.67 118.8777 129.4446 120.7856 119.4975 119.6974 120.5522 119.6792 119.7685 120.0693 119.7694 120.1613 120.403 119.5043 120.0894 119.5726 120.2064 120.2207 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 14 14 9 9 11 11 11 7 7 6 6 6 7 7 7 20 20 20 5 5 7 7 20 20 5 5 5 6 6 6 20 20 20 4 4 21 21 22 22 4 4 11 11 4 4 8 8 6 6 12 12 6 6 10 10 1 1 5 5 8 8 9 9 8 8 16 16 8 8 15 15 10 10 25 25 12 12 27 27 12 12 28 28 15 15 29 29 16 16 30 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 9 9 14 14 7 7 7 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 11 11 11 11 10 10 10 10 12 12 12 12 10 10 10 10 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 5 10 13 26 4 23 24 3 6 9 21 22 9 21 22 9 21 22 8 11 8 11 8 11 2 23 24 2 23 24 2 23 24 1 10 1 10 1 10 10 12 10 12 2 3 2 3 9 13 9 13 15 16 15 16 8 13 8 13 14 25 14 25 17 27 17 27 18 28 18 28 1 26 1 26 19 29 19 29 19 30 19 30 18 31 18 31 17 31 17 178.2876 0.8611 -0.5004 178.5868 19.2096 -100.298 141.4802 173.0407 -7.8299 47.7585 -71.622 170.2228 164.7336 45.3531 -72.8021 -72.1848 168.4347 50.2795 -36.5973 141.6845 -160.3656 17.9162 83.4215 -98.2967 -144.5085 -27.2671 97.9775 -22.0591 95.1823 -139.5731 93.1179 -149.6408 -24.3962 149.7398 -33.1175 -90.8452 86.2975 28.1277 -154.7296 3.0925 -178.6984 -174.7988 3.4104 -6.9525 172.0236 171.1557 -9.8681 15.6958 -164.5682 -162.6434 17.0927 -132.3634 48.6654 45.81 -133.1612 178.762 -1.0097 1.2909 -178.4808 -179.1144 2.0565 0.6388 -178.1903 -179.6377 1.9717 -0.6355 -179.026 178.6651 -1.4382 -0.3176 179.5791 0.0303 -178.9345 178.8601 -0.1048 1.0858 -178.8644 179.4732 -0.4771 0.8237 -179.8368 -179.0729 0.2666 -0.5742 179.6408 179.3758 -0.4092 -0.3744 179.4105 -179.7101 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.23499999999984 AuxInfo=1/0/N:19,17,18,15,16,13,14,5,7,12,4,10,9,8,6,11,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,12.3,13.3,14.3,15.3,16.3,17.1/rA:31SOO1CCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s4;s2s4;s6;s1s5;s8s9;s2s3s6;s8;s10;s1s13;s12;s12;s15;s16;s17s18;s4;s5;s5;s7;s7;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.354946 0.000000 6.923415 2.231460 0.000000 4.073082 2.402411 3.595482 0.000000 2.854087 3.704188 4.866096 1.540524 0.000000 4.491738 2.341908 2.467626 1.518815 2.546203 0.000000 5.410904 1.461377 3.473690 1.543002 2.595508 2.398027 0.000000 3.969758 3.644361 3.187402 2.524938 2.955814 1.351449 3.671125 0.000000 1.731951 4.652983 5.225015 2.450548 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H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 0.74102 1.22738 0.97741 1.00724 1.08920 0.83873 1.80080 1.79142 1.80543 0.20949 0.21121 0.20941 0.74347 0.61892 0.79409 0.52816 0.27274 0.80175 1.13241 0.85923 0.95703 0.87876 0.98481 1.17206 1.26321 0.14713 0.36110 0.45116 1.13244 0.85920 0.97381 0.83914 1.09258 1.29677 1.02431 0.19838 0.41501 0.35041 1.17426 0.81405 0.72114 0.60153 0.87450 0.86234 0.90751 0.06060 0.03119 0.18397 1.17422 0.81418 0.72162 0.65736 0.91938 0.86057 0.91373 0.19154 0.10482 0.16399 1.17425 0.81381 0.73985 0.47447 0.88255 0.91874 0.83160 -0.05431 0.01919 0.23846 1.17439 0.81414 0.74811 0.62540 0.73970 0.88909 0.97170 0.06113 0.10553 0.22495 1.17434 0.81360 0.75595 0.45748 0.92372 0.92818 0.75882 -0.17370 -0.05466 0.18708 1.17429 0.81375 0.73163 0.75547 0.90306 0.88693 0.83080 0.06269 0.06202 0.29553 1.17427 0.81380 0.74502 0.44788 0.90162 0.91133 0.82705 -0.31042 -0.10002 0.19585 1.17451 0.81376 0.80093 0.20476 0.86452 0.87136 0.76458 0.05015 0.18169 0.15205 1.17428 0.81379 0.75099 0.44366 0.90198 0.83670 0.89397 -0.13360 0.13727 -0.13676 1.17433 0.81400 0.75304 0.48620 0.94269 0.90359 0.79382 0.10455 0.04755 0.21656 1.17432 0.81413 0.75353 0.65143 0.85846 0.94995 0.84105 0.04454 0.19803 0.29652 1.17435 0.81394 0.75205 0.54613 0.93454 0.80453 0.89105 0.09801 0.21121 0.18902 1.17438 0.81392 0.75676 0.54718 0.91919 0.80482 0.89433 0.06582 0.18885 0.21711 1.17437 0.81412 0.75423 0.51594 0.91819 0.81165 0.89553 -0.00358 0.22395 0.13630 1.17438 0.81411 0.75567 0.51628 0.92673 0.80626 0.89133 0.07205 0.17343 0.10828 1.17440 0.81412 0.75632 0.52752 0.93804 0.80246 0.87711 0.14747 0.17738 0.02899 0.50790 0.21864 0.50615 0.25466 0.50950 0.25081 0.51663 0.25465 0.51702 0.25399 0.51321 0.20534 0.51127 0.20814 0.51858 0.22154 0.51563 0.22301 0.51942 0.24823 0.51858 0.24657 0.51910 0.24690 3.2886 3.6040 -0.5649 4.9115 -104.0909 -123.8953 -113.5065 -13.8761 0.0131 -1.0724 9.7400 -10.0644 0.3244 -13.8761 0.0131 -1.0724 -96.7741 43.9228 19.7135 17.1382 -17.7792 9.9197 -32.7250 -23.3092 -8.5509 4.5334 -3639.7607 -2837.3752 -399.8723 -199.5694 99.2416 -51.5673 219.5617 116.1380 196.0510 -1073.9003 -698.8552 -533.4528 37.6250 62.9707 -43.0738 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.23499999999984 AuxInfo=1/0/N:19,17,18,15,16,13,14,5,7,12,4,10,9,8,6,11,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,12.3,13.3,14.3,15.3,16.3,17.1/rA:31SOO1CCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s4;s2s4;s6;s1s5;s8s9;s2s3s6;s8;s10;s1s13;s12;s12;s15;s16;s17s18;s4;s5;s5;s7;s7;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.469235 0.000000 7.050642 2.322212 0.000000 4.121496 2.421305 3.674628 0.000000 2.924696 3.745187 4.909961 1.544429 0.000000 4.594447 2.360630 2.499773 1.529009 2.556625 0.000000 5.475332 1.486493 3.561027 1.547304 2.600977 2.404158 0.000000 4.072120 3.709674 3.212304 2.546406 2.975646 1.384030 3.710701 0.000000 1.790632 4.721133 5.289835 2.454454 1.506650 2.821768 3.858027 2.500960 0.000000 2.651645 4.728217 4.655619 2.846477 2.557716 2.435266 4.283871 1.483424 1.399152 0.000000 6.054496 1.436798 1.245840 2.448370 3.728652 1.484057 2.392888 2.594149 4.268677 3.875275 0.000000 5.174570 4.561037 3.239812 3.957033 4.430686 2.556176 4.924852 1.492770 3.823736 2.556603 3.192583 0.000000 2.644999 6.141006 5.813631 4.253152 3.809467 3.804789 5.724656 2.627259 2.372632 1.451900 5.187597 3.093673 0.000000 1.804053 7.008659 7.001940 4.851780 4.036444 4.781550 6.336961 3.794314 2.544660 2.370694 6.239897 4.444769 1.379607 0.000000 5.371327 5.684778 4.349589 4.986047 5.109111 3.699025 5.953889 2.522919 4.318637 3.069599 4.365039 1.423726 3.168319 4.416892 0.000000 6.372722 4.750945 2.944749 4.653739 5.461606 3.188074 5.442926 2.543453 4.983908 3.739935 3.329195 1.420291 4.211091 5.583651 2.445521 0.000000 6.669591 6.727904 5.037895 6.302905 6.512042 4.924261 7.183484 3.823776 5.712501 4.428224 5.347014 2.464250 4.312594 5.528154 1.410583 2.825981 0.000000 7.492296 5.967382 3.900289 6.044246 6.791524 4.554556 6.770934 3.834662 6.226215 4.910418 4.547818 2.458307 5.116962 6.487567 2.819169 1.410469 2.444290 0.000000 7.628425 6.856192 4.856924 6.756423 7.246506 5.277023 7.543750 4.340634 6.539236 5.196601 5.429434 2.848107 5.167420 6.472057 2.447444 2.451047 1.414496 1.414037 0.000000 4.229354 2.954900 4.153200 1.111009 2.169969 2.154798 2.189498 3.002711 2.780668 3.151535 3.010092 4.376457 4.394607 4.921657 5.525011 4.890955 6.806205 6.300722 7.140674 0.000000 3.427790 3.836623 4.987556 2.189574 1.112100 2.908644 2.755749 3.322262 2.155772 3.056590 3.872819 4.630286 4.284255 4.524096 5.107825 5.753087 6.482260 7.003821 7.321717 3.089229 0.000000 3.036080 4.331836 5.801868 2.193893 1.104900 3.506975 2.972420 4.002348 2.177618 3.437661 4.576232 5.479099 4.528423 4.482445 6.173151 6.459980 7.580031 7.814246 8.308987 2.453697 1.783399 0.000000 5.586598 2.110437 4.051516 2.207248 2.681314 2.968065 1.106875 4.132774 4.054810 4.608865 2.968749 5.306972 6.040748 6.569705 6.133891 5.986596 7.369816 7.254089 7.869849 3.071624 2.389979 3.035535 0.000000 5.997878 2.092624 4.324898 2.237421 3.216973 3.313072 1.100829 4.616912 4.525858 5.083540 3.230431 5.863230 6.482937 6.992839 6.962606 6.275593 8.191449 7.620442 8.485982 2.415776 3.517879 3.238287 1.806646 0.000000 3.700567 6.634454 5.927340 5.000273 4.766654 4.276961 6.429796 2.955302 3.399765 2.243836 5.513481 2.885402 1.091727 2.177517 2.773057 3.820084 3.653155 4.486249 4.424624 5.114615 5.203795 5.547982 6.795947 7.221862 0.000000 2.516817 8.090394 8.014008 5.922773 5.071812 5.847483 7.413338 4.806205 3.601420 3.428060 7.296117 5.296015 2.234841 1.088044 5.112859 6.376348 6.063068 7.148361 7.018972 5.934532 5.537750 5.426701 7.638636 8.041834 2.668593 0.000000 4.755716 5.940538 4.960592 4.962683 4.757393 3.902669 5.973216 2.726075 3.894715 2.836790 4.762731 2.182763 2.850190 3.887717 1.095889 3.439517 2.173108 3.914994 3.438420 5.593811 4.631342 5.788839 6.003839 7.002101 2.686939 4.565532 0.000000 6.597680 4.249267 2.539580 4.358177 5.414193 3.003318 5.041739 2.763128 5.118143 4.021044 2.928896 2.179173 4.666936 5.985814 3.438532 1.092894 3.918811 2.171298 3.438464 4.427256 5.829058 6.325895 5.742658 5.741436 4.410364 6.826662 4.346405 0.000000 7.089801 7.632353 6.006710 7.138541 7.176745 5.826560 8.019405 4.695572 6.317715 5.105765 6.292594 3.453461 4.821583 5.885567 2.173665 3.921535 1.095624 3.439543 2.181399 7.697979 7.048065 8.232363 8.101793 9.057014 4.146775 6.292146 2.497508 5.014329 0.000000 8.424699 6.411928 4.245087 6.729975 7.624405 5.265794 7.355348 4.711647 7.128893 5.837170 5.055202 3.446004 6.059664 7.424286 3.914387 2.170377 3.438780 1.095231 2.179888 6.890577 7.887250 8.613746 7.916289 8.124086 5.406687 8.065973 5.010209 2.492484 4.348044 0.000000 8.638523 7.834951 5.738103 7.842344 8.335765 6.352980 8.589255 5.436388 7.610520 6.261861 6.418863 3.943866 6.134680 7.399386 3.441158 3.443696 2.181997 2.181736 1.095763 8.219109 8.384757 9.400807 8.901162 9.528510 5.314924 7.860398 4.343875 4.342429 2.516284 2.514664 0.000000 0.4308564 0.3240978 0.1943451 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= 217 217 217 217 217 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 10153 NPrTT= 51794 LenC2= 9166 LenP2D= 30153. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 7.30D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 217 217 217 217 217 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1163.92883716130 -1163.90500607348 0.023831087819 -1164.16644579163 -0.261439718148 -1164.14938802930 0.017057762329 -1164.28493043604 -0.135542406739 -1164.30086588521 -0.015935449166 -1164.30250328916 -0.001637403953 -1164.30275525074 -0.000251961578 -1164.30280285956 -0.000047608818 -1164.30280492630 -0.000002066748 -1164.30287055986 -0.000065633553 -1164.30287034698 0.000000212881 -1164.30287080528 -0.000000458301 -1164.30287101580 -0.000000210526 -1164.30287102652 -0.000000010712 -1164.30287102724 -0.000000000722 -1164.30287102732 -0.000000000086 -1164.30287102735 -0.000000000025 -1164.30287102735 -0.000000000001 -1164.30287103 19 1.160558437230e+03 -5.683070366599e+03 1.882083369923e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081681. IVT= 169128 IEndB= 169128 NGot= 402653184 MDV= 96116176 LenX= 96116176 LenY= 96066451 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.29383155e+00 1.41791767e+00 -2.22257159e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 16 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.045511622 0.010665428 -0.010562828 0.004559235 -0.013071543 0.001824991 -0.074342057 -0.008330189 0.010408449 0.006723207 0.003543901 0.004046930 0.008910587 -0.011716547 -0.005919108 0.009073595 -0.023734293 0.003654029 0.006183682 -0.005974699 0.002151384 -0.004788372 0.017523112 -0.002519986 -0.000948574 -0.003093525 0.004634219 -0.015655416 0.001949842 0.003491730 0.045042842 0.012647015 -0.007598018 0.007360306 -0.003873924 0.001359776 -0.020312874 -0.013214109 0.003378839 -0.003074254 0.013633435 0.000431695 0.003546777 0.004543282 -0.004486407 -0.000965107 -0.005448583 0.007426341 -0.003410449 0.005094897 -0.008369640 -0.004463197 -0.003655934 0.008381095 -0.010500207 0.003159736 -0.001223739 -0.001125263 -0.000843736 -0.005400312 -0.001177132 -0.001608345 0.001685549 -0.001661924 0.000947943 -0.000338310 0.005705329 0.003635964 -0.002336356 0.005597277 0.001572323 -0.001894357 -0.003212961 0.004271772 0.000914564 0.002747722 0.007476247 -0.000319275 0.002644254 0.000911540 -0.002620982 0.000736114 0.000375641 0.001093796 -0.001556989 0.002430631 -0.003854564 -0.002562810 -0.001087557 0.002880374 -0.004584961 0.001270275 -0.000319876 0.074342057 0.012170144 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1164.31677324746 -1164.31680625092 -0.000033003456 -1164.31680367823 0.000002572686 -1164.31680672872 -0.000003050483 -1164.31680676452 -0.000000035805 -1164.31680679883 -0.000000034313 -1164.31680680183 -0.000000002994 -1164.31680680213 -0.000000000301 -1164.31680680215 -0.000000000018 -1164.31680680215 -0.000000000003 -1164.31680680 10 1.159493421588e+03 -5.641816803599e+03 1.862101612046e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081681. IVT= 169128 IEndB= 169128 NGot= 402653184 MDV= 96116176 LenX= 96116176 LenY= 96066451 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= 24753 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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0.00099 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 0.74106 1.22732 0.97820 1.00690 1.09219 0.85863 1.79913 1.79068 1.80558 0.21000 0.21152 0.20966 0.71806 0.60610 0.79153 0.53734 0.30980 0.82229 1.13248 0.85919 0.95994 0.89264 0.97072 1.16508 1.25439 0.16143 0.36983 0.45080 1.13254 0.85913 0.97795 0.86051 1.05641 1.29528 1.02235 0.21092 0.42949 0.36737 1.17428 0.81405 0.72219 0.59676 0.86888 0.86063 0.90960 0.07019 0.02993 0.18953 1.17424 0.81418 0.72249 0.66522 0.92177 0.85123 0.91014 0.19222 0.11039 0.16082 1.17431 0.81385 0.73984 0.49003 0.87723 0.90540 0.82264 -0.05682 0.00163 0.24152 1.17441 0.81414 0.74650 0.63577 0.74737 0.87684 0.96159 0.07077 0.10156 0.21249 1.17439 0.81365 0.75371 0.50095 0.91270 0.91477 0.75148 -0.17335 -0.05269 0.19167 1.17441 0.81377 0.72926 0.79674 0.88243 0.86463 0.81441 0.05077 0.08111 0.28885 1.17431 0.81384 0.74492 0.46422 0.89340 0.90586 0.82147 -0.33546 -0.10876 0.19984 1.17461 0.81379 0.79803 0.25544 0.84995 0.85330 0.74899 0.04022 0.17962 0.16850 1.17433 0.81383 0.74919 0.47181 0.89155 0.83596 0.88102 -0.13267 0.11863 -0.11127 1.17437 0.81402 0.75369 0.50040 0.93355 0.89961 0.78850 0.10082 0.04625 0.22229 1.17443 0.81414 0.75203 0.66934 0.83288 0.93418 0.82830 0.04865 0.19854 0.30044 1.17439 0.81397 0.75195 0.56198 0.92794 0.80473 0.87761 0.09551 0.20815 0.18755 1.17441 0.81394 0.75721 0.55810 0.91035 0.80757 0.88343 0.05857 0.18762 0.21525 1.17441 0.81414 0.75379 0.52857 0.90924 0.81542 0.88327 -0.00148 0.22139 0.14115 1.17441 0.81413 0.75541 0.52724 0.91959 0.80820 0.87980 0.07542 0.16705 0.11478 1.17443 0.81415 0.75641 0.54124 0.93200 0.80264 0.86324 0.14294 0.16971 0.04331 0.51103 0.20978 0.50644 0.25611 0.51073 0.25164 0.51421 0.26606 0.51589 0.25304 0.50952 0.21190 0.50697 0.22364 0.51588 0.22832 0.51435 0.22736 0.51603 0.25491 0.51566 0.25255 0.51575 0.25324 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 S O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H 0.284031 -0.216505 -0.211936 -0.236048 -0.522701 -0.009627 -0.341450 0.212734 -0.496369 0.426352 0.117551 0.307624 -0.233502 -0.552917 -0.403777 -0.366465 -0.239889 -0.236023 -0.240065 0.279194 0.237444 0.237622 0.219729 0.231073 0.278587 0.269393 0.255797 0.258286 0.229062 0.231794 0.231005 0.00000 1.29193551e+00 1.53108085e+00 -2.77624439e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.2838 3.8916 -0.7057 5.1406 -103.1343 -124.5771 -114.5966 -14.2940 -0.5151 -0.2543 10.9684 -10.4745 -0.4939 -14.2940 -0.5151 -0.2543 -98.1703 53.6697 18.6858 16.5103 -16.5428 10.0380 -34.1166 -21.9581 -13.1130 6.3451 -3726.7534 -2933.2699 -405.9921 -203.5386 93.0709 -39.8952 259.3499 116.7747 219.1937 -1096.8425 -723.9544 -552.0299 38.5234 62.9505 -39.8189 0 -1164.3168068 6.258E-9 3.64E-5 8.1547196,-7.7875008,-0.3672188,-10.6272564,-0.3829532,-0.1890431 C01 [X(C16H12O2S1)] 1.2919355 1.5310809 -0.2776244 @ 0.000016763 0.000011317 -0.000061082 0.000049593 -0.000083804 0.000018158 -0.000099380 -0.000064315 0.000012733 0.000011713 0.000095425 -0.000037039 -0.000041095 -0.000085726 -0.000010177 0.000021265 0.000009812 0.000012200 -0.000027077 -0.000017392 0.000009652 0.000017554 0.000034517 0.000029892 0.000021566 -0.000004279 0.000015544 -0.000024019 0.000000132 0.000050546 0.000092067 0.000071305 -0.000050624 -0.000046054 -0.000048279 -0.000002524 -0.000063767 -0.000060561 -0.000135457 0.000023945 0.000007307 0.000094449 0.000026209 0.000025021 0.000014216 -0.000014464 0.000039911 0.000031393 0.000008078 0.000001564 0.000006444 0.000012078 0.000010319 -0.000018886 -0.000002270 -0.000014883 0.000003833 -0.000009499 -0.000030656 -0.000004455 -0.000005889 0.000012848 0.000022972 0.000019204 0.000005117 -0.000004221 0.000001865 0.000007957 -0.000013787 0.000013004 -0.000008213 -0.000010105 -0.000006392 0.000019259 -0.000010408 -0.000010644 0.000011349 0.000021508 0.000018518 0.000018609 0.000007382 -0.000008492 0.000027787 -0.000004979 0.000002525 0.000003871 0.000001379 0.000004133 -0.000001828 0.000006374 -0.000001040 0.000006509 0.000005070 256.23499999999984 AuxInfo=1/0/N:19,17,18,15,16,13,14,5,7,12,4,10,9,8,6,11,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,12.3,13.3,14.3,15.3,16.3,17.1/rA:31SOO1CCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s4;s2s4;s6;s1s5;s8s9;s2s3s6;s8;s10;s1s13;s12;s12;s15;s16;s17s18;s4;s5;s5;s7;s7;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000257582 EM64L-G09RevD.01 23-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C16H12O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 256.23499999999984 0 1 AuxInfo=1/0/N:19,17,18,15,16,13,14,5,7,12,4,10,9,8,6,11,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,12.3,13.3,14.3,15.3,16.3,17.1/rA:31SOO1CCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s4;s2s4;s6;s1s5;s8s9;s2s3s6;s8;s10;s1s13;s12;s12;s15;s16;s17s18;s4;s5;s5;s7;s7;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9197.inp" -scrdir="/scratch/" chk=000257582-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 000257582 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000205 0.000058 0.020288 0.006460 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.172273e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1455.9049930917 222 516 222 70 70 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 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.23499999999984 AuxInfo=1/0/N:19,17,18,15,16,13,14,5,7,12,4,10,9,8,6,11,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,12.3,13.3,14.3,15.3,16.3,17.1/rA:31SOO1CCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s4;s2s4;s6;s1s5;s8s9;s2s3s6;s8;s10;s1s13;s12;s12;s15;s16;s17s18;s4;s5;s5;s7;s7;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.469234 0.000000 7.050641 2.322212 0.000000 4.121496 2.421304 3.674628 0.000000 2.924696 3.745187 4.909960 1.544429 0.000000 4.594447 2.360629 2.499773 1.529009 2.556625 0.000000 5.475332 1.486492 3.561027 1.547304 2.600978 2.404159 0.000000 4.072120 3.709673 3.212304 2.546406 2.975646 1.384029 3.710701 0.000000 1.790631 4.721133 5.289835 2.454454 1.506650 2.821768 3.858027 2.500960 0.000000 2.651644 4.728217 4.655619 2.846477 2.557716 2.435266 4.283871 1.483425 1.399152 0.000000 6.054496 1.436797 1.245841 2.448370 3.728652 1.484056 2.392888 2.594149 4.268677 3.875276 0.000000 5.174569 4.561036 3.239811 3.957033 4.430686 2.556175 4.924852 1.492770 3.823736 2.556603 3.192583 0.000000 2.644999 6.141006 5.813631 4.253153 3.809467 3.804789 5.724656 2.627259 2.372632 1.451901 5.187597 3.093673 0.000000 1.804053 7.008658 7.001939 4.851780 4.036444 4.781550 6.336961 3.794314 2.544660 2.370693 6.239897 4.444769 1.379608 0.000000 5.371327 5.684778 4.349589 4.986047 5.109111 3.699025 5.953889 2.522920 4.318637 3.069600 4.365040 1.423727 3.168319 4.416893 0.000000 6.372722 4.750945 2.944749 4.653739 5.461606 3.188074 5.442926 2.543453 4.983908 3.739936 3.329196 1.420290 4.211090 5.583651 2.445521 0.000000 6.669590 6.727904 5.037895 6.302905 6.512041 4.924261 7.183484 3.823776 5.712500 4.428224 5.347015 2.464250 4.312594 5.528154 1.410582 2.825981 0.000000 7.492295 5.967381 3.900289 6.044245 6.791524 4.554555 6.770934 3.834662 6.226215 4.910418 4.547818 2.458307 5.116962 6.487568 2.819169 1.410468 2.444290 0.000000 7.628425 6.856192 4.856924 6.756423 7.246506 5.277023 7.543750 4.340634 6.539236 5.196601 5.429435 2.848108 5.167420 6.472058 2.447444 2.451046 1.414497 1.414038 0.000000 4.229354 2.954899 4.153200 1.111009 2.169969 2.154799 2.189498 3.002711 2.780668 3.151536 3.010092 4.376458 4.394608 4.921657 5.525012 4.890956 6.806205 6.300722 7.140675 0.000000 3.427789 3.836623 4.987556 2.189574 1.112100 2.908644 2.755749 3.322262 2.155771 3.056590 3.872818 4.630285 4.284255 4.524096 5.107825 5.753087 6.482259 7.003820 7.321716 3.089228 0.000000 3.036080 4.331836 5.801868 2.193893 1.104901 3.506975 2.972421 4.002348 2.177618 3.437661 4.576232 5.479099 4.528424 4.482445 6.173151 6.459980 7.580031 7.814245 8.308987 2.453697 1.783399 0.000000 5.586598 2.110438 4.051517 2.207249 2.681314 2.968066 1.106876 4.132774 4.054810 4.608865 2.968749 5.306971 6.040748 6.569705 6.133891 5.986597 7.369816 7.254089 7.869850 3.071624 2.389979 3.035535 0.000000 5.997878 2.092624 4.324898 2.237421 3.216973 3.313072 1.100828 4.616912 4.525857 5.083540 3.230430 5.863229 6.482937 6.992838 6.962606 6.275594 8.191448 7.620442 8.485981 2.415775 3.517879 3.238286 1.806646 0.000000 3.700567 6.634454 5.927340 5.000273 4.766654 4.276961 6.429797 2.955302 3.399765 2.243837 5.513482 2.885403 1.091726 2.177517 2.773057 3.820084 3.653155 4.486249 4.424625 5.114616 5.203794 5.547983 6.795948 7.221862 0.000000 2.516817 8.090394 8.014008 5.922774 5.071812 5.847484 7.413339 4.806206 3.601420 3.428061 7.296118 5.296016 2.234842 1.088045 5.112860 6.376348 6.063068 7.148362 7.018972 5.934533 5.537750 5.426701 7.638636 8.041834 2.668594 0.000000 4.755715 5.940538 4.960592 4.962684 4.757393 3.902669 5.973216 2.726076 3.894715 2.836790 4.762732 2.182764 2.850189 3.887717 1.095890 3.439517 2.173107 3.914994 3.438421 5.593811 4.631341 5.788839 6.003840 7.002101 2.686939 4.565532 0.000000 6.597679 4.249267 2.539580 4.358177 5.414193 3.003318 5.041739 2.763128 5.118143 4.021045 2.928897 2.179173 4.666936 5.985814 3.438532 1.092895 3.918811 2.171297 3.438464 4.427257 5.829058 6.325895 5.742659 5.741436 4.410365 6.826663 4.346405 0.000000 7.089801 7.632353 6.006710 7.138541 7.176744 5.826560 8.019405 4.695572 6.317715 5.105766 6.292595 3.453462 4.821583 5.885568 2.173665 3.921535 1.095625 3.439544 2.181399 7.697980 7.048065 8.232363 8.101793 9.057014 4.146775 6.292147 2.497509 5.014329 0.000000 8.424699 6.411928 4.245088 6.729976 7.624405 5.265794 7.355348 4.711647 7.128893 5.837171 5.055202 3.446005 6.059664 7.424287 3.914387 2.170377 3.438780 1.095231 2.179888 6.890578 7.887250 8.613747 7.916290 8.124086 5.406688 8.065973 5.010210 2.492484 4.348045 0.000000 8.638522 7.834951 5.738103 7.842344 8.335765 6.352980 8.589255 5.436388 7.610520 6.261861 6.418863 3.943866 6.134679 7.399386 3.441158 3.443695 2.181997 2.181736 1.095762 8.219110 8.384756 9.400807 8.901162 9.528510 5.314924 7.860397 4.343875 4.342429 2.516283 2.514665 0.000000 C16H12O2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.23499999999984 AuxInfo=1/0/N:19,17,18,15,16,13,14,5,7,12,4,10,9,8,6,11,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,12.3,13.3,14.3,15.3,16.3,17.1/rA:31SOO1CCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s4;s2s4;s6;s1s5;s8s9;s2s3s6;s8;s10;s1s13;s12;s12;s15;s16;s17s18;s4;s5;s5;s7;s7;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4308564 0.3240978 0.1943451 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= 10153 NPrTT= 51794 LenC2= 9166 LenP2D= 30153. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 7.30D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 217 217 217 217 217 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1163.95299685726 -1163.86988502040 0.083111836855 -1164.14118169322 -0.271296672819 -1164.12295140067 0.018230292552 -1164.27483840088 -0.151887000215 -1164.31401420395 -0.039175803068 -1164.31620887989 -0.002194675939 -1164.31666549308 -0.000456613192 -1164.31675590801 -0.000090414933 -1164.31676331320 -0.000007405190 -1164.31678508536 -0.000021772156 -1164.31678304399 0.000002041372 -1164.31678568160 -0.000002637612 -1164.31678577520 -0.000000093600 -1164.31678583019 -0.000000054994 -1164.31678583193 -0.000000001736 -1164.31678583217 -0.000000000242 -1164.31678583222 -0.000000000050 -1164.31678583225 -0.000000000024 -1164.31678583 19 1.159493500232e+03 -5.641817270328e+03 1.862101991171e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082045. IVT= 169492 IEndB= 169492 NGot= 402653184 MDV= 96115812 LenX= 96115812 LenY= 96066087 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= 24753 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 402652648 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311921859. 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.11D-14 1.04D-09 XBig12= 6.45D+02 1.49D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.11D-14 1.04D-09 XBig12= 2.05D+02 2.80D+00. 93 vectors produced by pass 2 Test12= 1.11D-14 1.04D-09 XBig12= 1.29D+00 8.01D-02. 93 vectors produced by pass 3 Test12= 1.11D-14 1.04D-09 XBig12= 1.20D-03 3.86D-03. 79 vectors produced by pass 4 Test12= 1.11D-14 1.04D-09 XBig12= 2.63D-07 5.61D-05. 15 vectors produced by pass 5 Test12= 1.11D-14 1.04D-09 XBig12= 2.33D-11 4.58D-07. 3 vectors produced by pass 6 Test12= 1.11D-14 1.04D-09 XBig12= 4.11D-15 1.09D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 469 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 196.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 254.783 6.637 227.208 8.269 -7.979 107.926 501.814 0.973 474.143 30.698 -31.335 201.140 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2394.600S 2018-02-23T00:32:32.000+01:00 -88.13475 -18.79499 -18.74962 -10.02015 -9.96380 -9.95614 -9.94884 -9.94276 -9.93808 -9.93543 -9.93336 -9.93111 -9.92460 -9.92416 -9.91192 -9.91131 -9.91042 -9.90827 -9.90741 -7.73629 -5.75806 -5.75325 -5.74820 -0.99305 -0.92913 -0.83299 -0.78948 -0.77358 -0.73319 -0.69234 -0.68434 -0.67793 -0.67382 -0.63772 -0.60040 -0.55712 -0.55287 -0.54399 -0.52130 -0.50170 -0.47640 -0.46536 -0.46095 -0.45497 -0.42810 -0.41600 -0.40659 -0.40305 -0.38915 -0.38679 -0.37741 -0.37260 -0.36663 -0.36336 -0.35158 -0.34498 -0.34141 -0.33355 -0.32875 -0.32037 -0.30479 -0.30422 -0.29665 -0.27736 -0.24429 -0.23882 -0.23288 -0.22535 -0.21331 -0.20149 -0.10518 -0.05823 -0.04085 -0.03467 -0.01512 0.00662 0.03030 0.04270 0.05274 0.07948 0.09412 0.09651 0.10430 0.10720 0.11288 0.12319 0.12932 0.13711 0.13856 0.14339 0.14890 0.14927 0.15931 0.17204 0.18683 0.18906 0.20110 0.20482 0.20596 0.21591 0.22534 0.22928 0.24373 0.24716 0.26135 0.26229 0.26658 0.27297 0.27816 0.29029 0.29558 0.29574 0.30263 0.30930 0.32474 0.32997 0.33409 0.34075 0.34844 0.34930 0.35186 0.36408 0.36751 0.37316 0.37361 0.37983 0.39045 0.39399 0.40136 0.40860 0.41430 0.41598 0.42949 0.43526 0.43846 0.44749 0.46051 0.47013 0.47223 0.48611 0.49974 0.51139 0.51453 0.52889 0.53558 0.54183 0.57176 0.57387 0.58716 0.59194 0.59908 0.61899 0.62568 0.62716 0.63674 0.65597 0.67770 0.69761 0.72476 0.74187 0.75634 0.77758 0.79553 0.81817 0.83565 0.84192 0.87098 0.89051 0.90115 0.90776 0.92277 0.93390 0.94131 0.94794 0.95900 0.96655 0.98058 1.00377 1.02877 1.05649 1.06822 1.09584 1.11292 1.11699 1.13101 1.15332 1.16402 1.17806 1.18033 1.20247 1.22881 1.27566 1.30501 1.34695 1.36617 1.44858 1.50644 1.67467 1.75041 5.07786 5.10538 5.22242 7.43274 22.27622 22.43538 22.47072 22.51528 22.52155 22.55351 22.57873 22.60995 22.61245 22.64959 22.66729 22.68094 22.68349 22.73495 22.77515 22.78180 41.50823 41.56903 191.69616 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 S O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H 0.283809 -0.216475 -0.211909 -0.236290 -0.522601 -0.009750 -0.341369 0.212800 -0.495995 0.426327 0.117547 0.307774 -0.233599 -0.552945 -0.403825 -0.366483 -0.239849 -0.236109 -0.240068 0.279270 0.237440 0.237623 0.219716 0.231069 0.278630 0.269391 0.255827 0.258189 0.229029 0.231812 0.231013 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 S O O C C C C C C C C C C C C C C C C 0.283809 -0.216475 -0.211909 0.042980 -0.047538 -0.009750 0.109416 0.212800 -0.495995 0.426327 0.117547 0.307774 0.045031 -0.283554 -0.147998 -0.108294 -0.010820 -0.004296 -0.009055 0.00000 1.43417623e+00 -1.42422956e+00 -7.35042873e-02 2.54783227e+02 6.63676286e+00 2.27207789e+02 8.26883855e+00 -7.97906017e+00 1.07925914e+02 -7.6836 -2.5061 -0.0007 0.0006 0.0017 6.3857 48.2994 58.8102 73.8204 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 48.2843 58.7936 73.8143 90.1288 98.6539 166.4886 192.9950 204.8171 233.2996 249.4742 276.8833 300.0191 319.9638 390.8171 404.6530 433.4059 468.9732 487.3297 523.0946 577.0313 592.7833 597.3826 614.8320 640.0233 657.8245 678.6418 697.4242 703.4776 724.9861 731.3044 759.6633 776.3705 798.6240 848.3125 853.6310 895.6445 905.8480 926.8643 930.1269 955.1341 976.2749 989.6160 995.5993 998.4118 1021.2728 1043.7819 1072.1053 1073.8661 1087.8822 1091.1000 1161.9453 1165.6641 1174.4514 1187.3172 1197.2275 1202.1256 1219.7903 1262.5108 1292.4591 1297.2890 1325.0211 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