Gaussian 09 GINC-KIMIK2034 CBGUSER 000227383 EM64L-G09RevD.01 7-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 236.1806999999999 0 1 AuxInfo=1/0/N:19,16,17,18,14,15,12,13,10,11,8,4,9,6,7,5,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,18.1/rA:33OO1CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s3;s3;s3;s2s4;s5s7;s5;s6;s6;s9;s9;s10;s11;s14s15;s12;s13;s17s18;s4;s4;s8;s1;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16198.inp" -scrdir="/scratch/" chk=000227383.chk nprocshared=4 mem=7500MB #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 000227383 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 16 16 12 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 1 1 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 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 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 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 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 R35 1 1 2 3 3 3 4 4 4 5 5 6 6 7 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 3 23 7 4 5 6 7 20 21 8 9 10 11 8 22 12 13 14 24 15 25 17 26 18 27 16 28 16 29 30 19 31 19 32 33 1.4326 0.9727 1.2221 1.5459 1.5239 1.5276 1.4994 1.0949 1.0942 1.3407 1.4816 1.3934 1.3932 1.4666 1.0769 1.3984 1.3984 1.3949 1.0866 1.3949 1.0859 1.3949 1.087 1.3949 1.0843 1.3949 1.0861 1.3949 1.0861 1.086 1.3949 1.0861 1.3949 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 1 1 1 4 4 5 3 3 3 7 7 20 3 3 8 3 3 10 2 2 4 5 5 7 5 5 12 6 6 14 6 6 15 9 9 17 9 9 18 10 10 16 11 11 16 14 14 15 12 12 19 13 13 19 17 17 18 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 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 23 4 5 6 5 6 6 7 20 21 20 21 21 8 9 9 10 11 11 4 8 8 7 22 22 12 13 13 14 24 24 15 25 25 17 26 26 18 27 27 16 28 28 16 29 29 15 30 30 19 31 31 19 32 32 18 33 33 108.6757 106.9807 107.3769 112.5045 104.0276 111.5382 113.8323 102.7499 112.3209 114.4424 109.2451 108.1058 109.6031 113.7693 123.5469 122.6805 119.8957 119.8898 120.2144 124.9161 123.0785 111.9905 106.8039 129.4655 123.73 120.2515 120.2556 119.4928 119.892 121.3484 118.7585 119.8991 121.9857 118.1153 120.2566 121.7439 117.9923 120.2523 122.4309 117.3088 120.0017 120.0136 119.9846 119.9946 120.0283 119.9771 119.9983 120.0027 119.999 119.9998 120.0301 119.9697 120.0013 120.0275 119.9709 119.9971 120.005 119.9979 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 23 1 1 1 5 5 5 6 6 6 1 1 4 4 6 6 1 1 4 4 5 5 3 3 20 20 21 21 3 3 9 9 3 3 8 8 3 3 11 11 3 3 10 10 2 2 4 4 5 5 13 13 5 5 12 12 6 6 24 24 6 6 25 25 9 9 26 26 9 9 27 27 10 10 28 28 11 11 29 29 12 12 31 31 13 13 32 32 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 4 5 6 7 20 21 7 20 21 7 20 21 8 9 8 9 8 9 10 11 10 11 10 11 2 8 2 8 2 8 7 22 7 22 12 13 12 13 14 24 14 24 15 25 15 25 5 22 5 22 17 26 17 26 18 27 18 27 16 28 16 28 16 29 16 29 19 31 19 31 19 32 19 32 15 30 15 30 14 30 14 30 18 33 18 33 17 33 17 33 -58.598 52.571 178.5815 105.7237 -11.5482 -137.3501 -7.7395 -125.0114 109.1867 -130.8566 111.8714 -13.9305 -106.7986 72.5583 6.3806 -174.2626 127.9842 -52.659 177.5548 -2.4159 57.3315 -122.6392 -60.0051 120.0242 -174.0001 7.3681 -54.5648 126.8035 64.6459 -113.9858 -1.8639 178.408 178.7729 -0.9551 150.7059 -29.3358 -29.9933 149.9649 -179.9745 0.4182 -0.0039 -179.6112 179.9797 -0.0107 0.0092 -179.9812 177.6054 -2.647 -3.7335 176.014 179.9637 -1.0255 0.0051 179.0159 -179.9668 -1.0198 -0.0082 178.9387 -0.0011 -179.9049 179.6163 -0.2875 -0.0094 179.9797 179.9813 -0.0295 0.0005 179.7753 -179.0468 0.728 0.0057 179.7921 -178.994 0.7924 0.0008 -179.9712 179.9047 -0.0673 0.0045 179.9764 -179.9847 -0.0127 -0.0031 179.9891 -179.778 0.2142 0.0 -179.9921 -179.7865 0.2213 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 193 198 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 33 33 33 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= 52444 LenC2= 9373 LenP2D= 31178. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 7.60D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 193 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00216 0.00427 0.00725 0.01161 0.01202 0.01442 0.01555 0.01767 0.02052 0.02122 0.02132 0.02146 0.02150 0.02153 0.02156 0.02157 0.02157 0.02157 0.02157 0.02159 0.02163 0.02164 0.02170 0.02179 0.02221 0.02632 0.04569 0.05418 0.05713 0.06782 0.08638 0.08885 0.09812 0.13609 0.14759 0.15987 0.15996 0.16000 0.16000 0.16000 0.16000 0.16004 0.16019 0.16038 0.16139 0.16296 0.20806 0.21980 0.22000 0.22009 0.22011 0.23232 0.23483 0.23738 0.24603 0.24995 0.25531 0.26945 0.28059 0.29610 0.30797 0.32182 0.33867 0.34315 0.34421 0.34919 0.35206 0.35251 0.35266 0.35267 0.35271 0.35275 0.35279 0.35327 0.35520 0.36039 0.36577 0.40077 0.42201 0.42219 0.42502 0.42606 0.45871 0.46184 0.46276 0.46470 0.46505 0.46560 0.46632 0.48867 0.52883 0.55801 0.93948 RFO step: Lambda=-4.55941327D-07. 1 2 3 0.00156052 0.00000184 0.00000000 0.00000147 0.00000036 0.00000036 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 R35 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 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 2.81126 1.87307 2.38563 2.95095 2.94113 2.89540 2.90657 2.08590 2.08631 2.60337 2.78643 2.67874 2.67421 2.78874 2.06463 2.69591 2.69388 2.66720 2.07318 2.67152 2.06606 2.66032 2.07031 2.66387 2.06529 2.67322 2.07073 2.67085 2.07107 2.07063 2.67599 2.07014 2.67216 2.06991 2.07053 1.89059 1.93618 1.90169 1.85939 1.81335 1.95590 1.99816 1.84833 1.94682 1.95201 1.95010 1.90103 1.86648 1.92918 2.14641 2.20700 2.08842 2.11188 2.08150 2.19548 2.21309 1.87456 1.95134 2.20973 2.12149 2.10031 2.11730 2.06558 2.10262 2.09278 2.08776 2.09816 2.07752 2.10748 2.11057 2.08994 2.08244 2.10470 2.08128 2.09698 2.09730 2.09068 2.09520 2.10140 2.08767 2.09412 2.08539 2.09792 2.09987 2.09626 2.09167 2.09523 2.10189 2.08776 2.09354 2.08736 2.09676 2.09906 -1.01421 0.97174 3.13589 1.92425 -0.20091 -2.29041 -0.11667 -2.24183 1.95185 -2.28307 1.87495 -0.21455 -1.96417 1.14263 0.10067 -3.07571 2.23943 -0.93695 -2.88080 0.31773 1.28179 -1.80286 -0.77760 2.42093 -3.05437 0.09786 -0.93131 2.22091 1.12678 -2.00418 -0.04206 3.06172 3.13582 -0.04359 2.87604 -0.26426 -0.30605 2.83683 -3.08827 0.06160 -0.00262 -3.13594 3.08765 -0.06035 0.00278 3.13797 3.11561 0.00964 -0.03675 3.14047 3.13976 -0.02551 -0.00309 3.11483 -3.13722 -0.01838 0.00564 3.12448 0.00188 -3.13642 3.13522 -0.00308 -0.00222 3.14098 -3.13729 0.00591 -0.00107 3.13349 -3.11909 0.01548 -0.00407 3.13691 -3.12270 0.01828 -0.00127 -3.14116 3.13702 -0.00287 0.00145 3.14133 3.14142 -0.00188 0.00274 3.13968 -3.13181 0.00513 -0.00018 -3.13712 -3.14116 0.00509 -0.00022 0.00002 0.00005 0.00013 -0.00004 -0.00001 0.00005 0.00002 -0.00001 -0.00002 0.00004 -0.00006 0.00009 0.00006 0.00002 0.00004 0.00000 0.00003 0.00004 -0.00003 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00004 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00004 0.00000 0.00006 -0.00003 0.00001 0.00003 -0.00006 -0.00002 -0.00005 0.00000 0.00004 0.00002 0.00001 0.00000 -0.00003 0.00003 -0.00010 0.00011 -0.00001 0.00003 0.00002 -0.00004 0.00005 0.00001 -0.00007 0.00003 -0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00003 0.00004 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00003 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00005 0.00000 -0.00006 0.00005 0.00003 0.00006 -0.00003 -0.00004 -0.00001 0.00003 0.00001 0.00004 -0.00002 -0.00002 0.00002 0.00001 0.00002 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00002 -0.00004 -0.00002 0.00000 0.00003 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00024 0.00000 0.00000 0.00031 -0.00013 0.00001 0.00013 0.00003 -0.00005 -0.00006 0.00025 -0.00006 0.00008 0.00030 0.00002 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-0.00158 0.00033 0.00058 0.00001 0.00026 0.00136 0.00131 0.00172 0.00168 -0.00093 -0.00064 0.00020 0.00048 0.00053 0.00143 -0.00059 0.00030 0.00053 0.00028 0.00058 0.00032 0.00014 -0.00004 0.00019 0.00000 -0.00011 0.00034 -0.00015 0.00030 0.00025 0.00004 -0.00003 -0.00024 0.00055 0.00036 -0.00036 -0.00055 -0.00016 -0.00029 0.00001 -0.00012 0.00009 0.00002 -0.00037 -0.00044 -0.00030 -0.00010 -0.00009 0.00011 -0.00009 -0.00030 0.00009 -0.00011 0.00010 0.00007 0.00023 0.00021 -0.00007 -0.00004 0.00001 0.00004 2.81041 1.87306 2.38563 2.95178 2.94068 2.89535 2.90676 2.08597 2.08621 2.60327 2.78685 2.67847 2.67446 2.78920 2.06464 2.69589 2.69377 2.66735 2.07328 2.67147 2.06606 2.66040 2.07028 2.66400 2.06528 2.67315 2.07075 2.67100 2.07110 2.07065 2.67601 2.07017 2.67217 2.06994 2.07055 1.89045 1.93632 1.90244 1.85929 1.81341 1.95569 1.99757 1.84826 1.94594 1.95207 1.95015 1.90158 1.86680 1.92940 2.14628 2.20692 2.08825 2.11209 2.08151 2.19561 2.21307 1.87446 1.95143 2.21014 2.12100 2.10045 2.11721 2.06553 2.10262 2.09292 2.08761 2.09815 2.07747 2.10754 2.11061 2.09019 2.08214 2.10476 2.08152 2.09669 2.09736 2.09050 2.09532 2.10139 2.08767 2.09412 2.08533 2.09794 2.09992 2.09629 2.09152 2.09535 2.10190 2.08762 2.09366 2.08727 2.09680 2.09910 -1.01823 0.96829 3.13210 1.92660 -0.19806 -2.28741 -0.11529 -2.23995 1.95388 -2.28089 1.87763 -0.21171 -1.96581 1.14131 0.09958 -3.07649 2.23778 -0.93830 -2.88095 0.31645 1.28166 -1.80412 -0.77724 2.42016 -3.05558 0.09660 -0.93363 2.21855 1.12524 -2.00576 -0.04173 3.06230 3.13583 -0.04334 2.87740 -0.26295 -0.30433 2.83851 -3.08919 0.06096 -0.00242 -3.13546 3.08819 -0.05892 0.00219 3.13827 3.11615 0.00992 -0.03617 3.14079 3.13990 -0.02555 -0.00290 3.11484 -3.13732 -0.01804 0.00549 3.12477 0.00213 -3.13638 3.13519 -0.00332 -0.00167 3.14134 -3.13766 0.00536 -0.00123 3.13320 -3.11907 0.01536 -0.00398 3.13693 -3.12307 0.01784 -0.00158 -3.14126 3.13693 -0.00275 0.00135 3.14103 3.14152 -0.00199 0.00283 3.13975 -3.13158 0.00534 -0.00024 -3.13715 -3.14115 0.00513 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000224 0.000032 0.006622 0.001560 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.197821e-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 R35 1 1 2 3 3 3 4 4 4 5 5 6 6 7 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 3 23 7 4 5 6 7 20 21 8 9 10 11 8 22 12 13 14 24 15 25 17 26 18 27 16 28 16 29 30 19 31 19 32 33 1.4877 0.9912 1.2624 1.5616 1.5564 1.5322 1.5381 1.1038 1.104 1.3776 1.4745 1.4175 1.4151 1.4757 1.0926 1.4266 1.4255 1.4114 1.0971 1.4137 1.0933 1.4078 1.0956 1.4097 1.0929 1.4146 1.0958 1.4134 1.096 1.0957 1.4161 1.0955 1.414 1.0953 1.0957 -DE/DX = -0.0002|-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 = 0.0001|-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 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 3 1 1 1 4 4 5 3 3 3 7 7 20 3 3 8 3 3 10 2 2 4 5 5 7 5 5 12 6 6 14 6 6 15 9 9 17 9 9 18 10 10 16 11 11 16 14 14 15 12 12 19 13 13 19 17 17 18 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 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 23 4 5 6 5 6 6 7 20 21 20 21 21 8 9 9 10 11 11 4 8 8 7 22 22 12 13 13 14 24 24 15 25 25 17 26 26 18 27 27 16 28 28 16 29 29 15 30 30 19 31 31 19 32 32 18 33 33 108.3226 110.935 108.9587 106.5353 103.8975 112.0646 114.4862 105.9016 111.5446 111.842 111.7326 108.9208 106.9412 110.534 122.9802 126.4519 119.6577 121.0018 119.2611 125.7916 126.8007 107.4045 111.8033 126.6083 121.5525 120.3387 121.3123 118.3489 120.4713 119.9074 119.6196 120.2157 119.0333 120.7499 120.9268 119.7447 119.3148 120.5906 119.2485 120.148 120.1664 119.7872 120.0462 120.4012 119.6145 119.9842 119.4841 120.202 120.3139 120.1071 119.8436 120.0481 120.4292 119.6196 119.9512 119.5967 120.1355 120.2673 -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 = -0.0001|-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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 23 23 23 1 1 1 5 5 5 6 6 6 1 1 4 4 6 6 1 1 4 4 5 5 3 3 20 20 21 21 3 3 9 9 3 3 8 8 3 3 11 11 3 3 10 10 2 2 4 4 5 5 13 13 5 5 12 12 6 6 24 24 6 6 25 25 9 9 26 26 9 9 27 27 10 10 28 28 11 11 29 29 12 12 31 31 13 13 32 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 4 5 6 7 20 21 7 20 21 7 20 21 8 9 8 9 8 9 10 11 10 11 10 11 2 8 2 8 2 8 7 22 7 22 12 13 12 13 14 24 14 24 15 25 15 25 5 22 5 22 17 26 17 26 18 27 18 27 16 28 16 28 16 29 16 29 19 31 19 31 19 32 19 32 15 30 15 30 14 30 14 30 18 33 18 33 17 33 17 -58.1098 55.6767 179.673 110.2513 -11.5115 -131.231 -6.6847 -128.4475 111.8329 -130.8102 107.427 -12.2926 -112.5387 65.4681 5.7682 -176.2251 128.3097 -53.6835 -165.0579 18.2048 73.4409 -103.2964 -44.5534 138.7092 -175.0023 5.6068 -53.3602 127.2489 64.5599 -114.8311 -2.4097 175.4235 179.669 -2.4978 164.7851 -15.141 -17.5356 162.5383 -176.9446 3.5296 -0.1501 -179.6759 176.9095 -3.4577 0.1594 179.7922 178.5114 0.5524 -2.1055 179.9355 179.8949 -1.4615 -0.1768 178.4668 -179.7492 -1.0531 0.3232 179.0193 0.1077 -179.7038 179.6349 -0.1766 -0.1273 179.9651 -179.7537 0.3387 -0.0612 179.536 -178.7105 0.8867 -0.2334 179.7316 -178.9178 1.0472 -0.0729 -179.9754 179.7381 -0.1643 0.0829 179.9852 179.9901 -0.1075 0.1568 179.8904 -179.4396 0.294 -0.0103 -179.7435 -179.9751 -DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 236.1806999999999 AuxInfo=1/0/N:19,16,17,18,14,15,12,13,10,11,8,4,9,6,7,5,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,18.1/rA:33OO1CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s3;s3;s3;s2s4;s5s7;s5;s6;s6;s9;s9;s10;s11;s14s15;s12;s13;s17s18;s4;s4;s8;s1;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.295728 0.000000 1.432560 3.568620 0.000000 2.394919 2.416481 1.545915 0.000000 2.382973 3.417352 1.523921 2.419558 0.000000 2.461937 4.716003 1.527627 2.541155 2.556809 0.000000 3.220224 1.222096 2.379322 1.499401 2.255017 3.580328 0.000000 3.248818 2.366615 2.401380 2.458851 1.340658 3.571971 1.466593 0.000000 3.171399 4.788565 2.648204 3.852788 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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|32 H 1S|2S|33 H 1S|2S 1.13225 0.85949 0.93750 0.91875 1.30814 1.14364 1.02044 0.49151 0.34056 0.29125 1.13246 0.85921 0.97543 0.83074 1.30956 1.07920 1.01043 0.42068 0.21507 0.34104 1.17436 0.81369 0.73444 0.61265 0.88911 0.92908 0.73161 -0.00258 0.15975 0.00276 1.17418 0.81402 0.72568 0.63424 0.90901 0.87163 0.94093 0.15020 0.11166 0.31183 1.17445 0.81367 0.76380 0.38339 0.88842 0.92367 0.76422 -0.13129 -0.12338 0.17268 1.17433 0.81384 0.75344 0.39925 0.79963 0.88625 0.92958 0.16402 -0.15122 -0.24337 1.17458 0.81382 0.79569 0.32492 0.90657 0.86769 0.72857 0.10320 0.06227 0.15376 1.17432 0.81392 0.74986 0.59564 0.91931 0.92660 0.80518 0.20205 0.12628 0.22521 1.17430 0.81376 0.75458 0.43623 0.87401 0.86563 0.89188 -0.01495 0.02423 -0.14473 1.17431 0.81398 0.74954 0.53962 0.79907 0.92251 0.92547 0.20916 0.16720 0.11255 1.17433 0.81399 0.75133 0.55033 0.78613 0.89958 0.95543 0.20923 0.05703 0.24608 1.17434 0.81395 0.75319 0.54253 0.87581 0.86708 0.89293 0.10144 0.18490 0.17510 1.17434 0.81390 0.75515 0.55702 0.89407 0.84039 0.90035 0.12845 0.11609 0.21753 1.17437 0.81409 0.75573 0.51266 0.78293 0.90208 0.94175 0.21046 -0.00638 0.14949 1.17438 0.81409 0.75549 0.51200 0.78072 0.91713 0.92737 0.20602 0.12254 0.01145 1.17438 0.81413 0.75565 0.52245 0.78721 0.91871 0.91966 0.22690 0.13257 -0.00086 1.17437 0.81409 0.75441 0.51936 0.88453 0.85300 0.89006 0.13974 0.07472 0.14654 1.17437 0.81407 0.75528 0.51555 0.87701 0.86333 0.88684 0.04305 0.18960 0.12489 1.17439 0.81411 0.75771 0.51934 0.88909 0.85962 0.87226 0.16194 0.15086 0.04110 0.50833 0.21792 0.51109 0.19772 0.51532 0.19172 0.49320 0.14677 0.52060 0.23434 0.51687 0.20163 0.52066 0.23540 0.51708 0.19542 0.52047 0.24676 0.52082 0.24616 0.52048 0.24533 0.52021 0.24443 0.52035 0.24318 0.52025 0.24236 1.8862 3.1382 -0.1083 3.6630 -104.5235 -121.4851 -102.3843 -5.1985 1.0432 2.9865 4.9408 -12.0208 7.0800 -5.1985 1.0432 2.9865 38.2396 115.9163 5.3747 20.7204 25.0510 20.9833 2.2508 -2.9270 -31.4968 -16.4109 -2946.0895 -2915.2012 -728.3236 97.5668 57.0639 -207.6810 80.0441 -23.4898 19.8305 -849.3017 -585.6780 -491.7220 1.7467 11.7940 -19.6982 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 0 0 236.1806999999999 AuxInfo=1/0/N:19,16,17,18,14,15,12,13,10,11,8,4,9,6,7,5,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,18.1/rA:33OO1CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s3;s3;s3;s2s4;s5s7;s5;s6;s6;s9;s9;s10;s11;s14s15;s12;s13;s17s18;s4;s4;s8;s1;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.567810 0.000000 1.487657 3.698804 0.000000 2.512323 2.496123 1.561577 0.000000 2.477880 3.573606 1.556377 2.455266 0.000000 2.420360 4.838397 1.532182 2.565870 2.597431 0.000000 3.444489 1.262424 2.473943 1.538091 2.363461 3.673718 0.000000 3.376474 2.450209 2.413377 2.429282 1.377646 3.604553 1.475739 0.000000 3.184852 4.947810 2.663637 3.878777 1.474515 3.224256 3.792688 2.546755 0.000000 3.742402 5.094974 2.550757 3.247957 3.053481 1.417526 4.034545 3.864203 3.523010 0.000000 2.724875 5.982827 2.565881 3.533051 3.808541 1.415130 4.856997 4.891019 4.237538 2.443970 0.000000 4.565740 5.453583 3.946968 4.937413 2.516842 4.470700 4.477787 3.037102 1.426616 4.441864 5.560366 0.000000 3.113563 6.083732 3.081803 4.570526 2.528076 3.269470 4.862432 3.806644 1.425540 3.794258 3.836952 2.449236 0.000000 4.862712 6.383969 3.853271 4.510810 4.423867 2.455738 5.388978 5.261101 4.679889 1.411421 2.825029 5.504093 4.698121 0.000000 4.131421 7.112990 3.863025 4.720222 4.974913 2.452504 6.029569 6.055531 5.238548 2.819505 1.413707 6.440259 4.732183 2.442690 0.000000 5.023851 7.291552 4.372105 5.126245 5.230396 2.841115 6.258099 6.215694 5.430384 2.449460 2.453238 6.422692 5.111948 1.414605 1.413351 0.000000 5.554553 6.855593 5.118526 6.255462 3.812095 5.445698 5.878016 4.437796 2.466059 5.370694 6.359159 1.407781 2.827430 6.221654 7.091967 7.036791 0.000000 4.439139 7.366163 4.485912 5.970709 3.818423 4.513807 6.175565 4.994612 2.462639 4.850593 4.926441 2.820651 1.409657 5.524013 5.590150 5.868195 2.445960 0.000000 5.508069 7.705286 5.342167 6.697674 4.325772 5.469255 6.609818 5.256279 2.851306 5.550760 6.096908 2.446850 2.450671 6.235722 6.725891 6.794706 1.416072 1.414048 0.000000 2.536015 2.838415 2.218755 1.103809 3.277915 3.226125 2.200317 3.238179 4.651469 4.137309 3.844021 5.783142 5.184854 5.302443 5.077335 5.702128 7.071269 6.591677 7.423167 0.000000 3.335732 2.856673 2.222666 1.104029 3.160496 2.591269 2.164685 3.126146 4.512310 2.923748 3.524627 5.508964 5.185702 4.007666 4.464470 4.669869 6.811754 6.554208 7.266883 1.774112 0.000000 4.336694 2.804836 3.474618 3.470077 2.210600 4.609692 2.249194 1.092554 2.921986 4.719618 5.916000 2.897182 4.297823 6.074359 7.044379 7.118375 4.235486 5.290812 5.273503 4.221966 4.111398 0.000000 0.991188 4.262429 2.030438 2.668153 2.608189 3.286873 3.261406 3.207217 3.381148 4.517846 3.707742 4.632709 3.502680 5.731276 5.117795 5.984387 5.661398 4.780738 5.727641 2.517331 3.675450 4.052730 0.000000 4.141708 4.554699 2.750010 3.215297 2.764233 2.182601 3.580591 3.287558 3.295409 1.097078 3.439787 3.943594 3.946098 2.174003 3.916554 3.440597 4.975853 4.978849 5.426771 4.256526 2.910224 3.995577 4.744828 0.000000 2.318786 6.168717 2.758989 3.696502 4.091090 2.167872 5.066678 5.161484 4.540188 3.430687 1.093310 5.942563 4.009880 3.918289 2.185044 3.447407 6.727158 5.103451 6.377647 3.721047 3.906110 6.197698 3.250544 4.337803 0.000000 5.069390 4.962679 4.262549 4.937592 2.734055 4.912409 4.172863 2.735021 2.187775 4.741940 6.148319 1.095563 3.445525 5.863840 7.049471 6.933984 2.166185 3.916007 3.435038 5.829714 5.458348 2.268134 5.036949 4.023573 6.577661 0.000000 2.402547 6.116220 2.708122 4.257594 2.743058 2.774792 4.867781 4.092058 2.179234 3.632217 3.021451 3.439947 1.092906 4.479804 4.000180 4.639635 3.920231 2.174646 3.440659 4.712866 4.865594 4.788481 2.974315 4.049351 3.019619 4.350577 0.000000 5.848418 6.850120 4.724272 5.259883 5.077480 3.445921 5.950152 5.776936 5.260089 2.174739 3.920793 5.854418 5.400800 1.095781 3.437587 2.180390 6.500050 6.097067 6.615826 6.128863 4.663875 6.469638 6.671748 2.498005 5.014030 6.105201 5.345058 0.000000 4.744452 8.026115 4.738853 5.576522 5.916824 3.442223 6.957983 7.026835 6.128056 3.915460 2.175085 7.362207 5.456331 3.437546 1.095966 2.178749 7.931673 6.206901 7.424527 5.778709 5.350001 8.031793 5.716607 5.012514 2.514332 8.033851 4.621625 4.345999 0.000000 6.084906 8.304398 5.467722 6.179947 6.294260 3.936843 7.306201 7.268987 6.415676 3.442821 3.446795 7.332013 6.032720 2.182019 2.182087 1.095729 7.840869 6.645384 7.532473 6.734891 5.652265 8.144424 7.054834 4.345160 4.355286 7.850131 5.582637 2.514468 2.514130 0.000000 6.584166 7.425933 6.078484 7.104144 4.687306 6.423395 6.561579 5.098507 3.455631 6.219000 7.393239 2.171817 3.922871 7.026234 8.083519 7.924084 1.095471 3.440085 2.181475 7.952473 7.629457 4.692911 6.635570 5.705383 7.799553 2.489369 5.015693 7.177421 8.943663 8.683144 0.000000 4.850913 8.249183 5.114826 6.655438 4.696869 4.980201 7.030764 5.943715 3.451538 5.411765 5.095420 3.915998 2.170991 5.906605 5.617584 6.006213 3.439656 1.095350 2.178512 7.183178 7.219710 6.315225 5.259446 5.715066 5.168742 5.011349 2.499988 6.526360 6.059289 6.687504 4.347091 0.000000 6.513596 8.780997 6.411070 7.787078 5.421442 6.459805 7.699128 6.330817 3.946980 6.495584 6.990852 3.439538 3.443422 7.050935 7.509035 7.542010 2.182583 2.182173 1.095676 8.502347 8.342323 6.288364 6.734305 6.395734 7.259685 4.338113 4.345874 7.365977 8.135398 8.186825 2.514688 2.513181 0.000000 0.4201709 0.3645258 0.2397779 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= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 52444 LenC2= 9326 LenP2D= 30939. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 7.41D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 212 213 213 214 214 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -805.242779280053 -805.351001604771 -0.108222324719 -805.438986201030 -0.087984596259 -803.139858270363 2.299127930667 -805.330811875180 -2.190953604817 -805.553090682588 -0.222278807408 -805.560225716724 -0.007135034136 -805.561418298635 -0.001192581911 -805.561782399246 -0.000364100611 -805.561784505023 -0.000002105777 -805.562094418985 -0.000309913962 -805.562095115550 -0.000000696565 -805.562095096568 0.000000018982 -805.562095544580 -0.000000448013 -805.562095562080 -0.000000017500 -805.562095564832 -0.000000002752 -805.562095565170 -0.000000000338 -805.562095565201 -0.000000000031 -805.562095565211 -0.000000000010 -805.562095565 19 8.027647770659e+02 -4.578080616190e+03 1.618876061398e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339680. IVT= 163804 IEndB= 163804 NGot= 983040000 MDV= 697951941 LenX= 697951941 LenY= 697903976 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.42088537e-01 1.23467041e+00 -4.26150611e-02 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 8 8 6 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 1 1 -0.002598140 0.030081128 -0.027579025 -0.020254443 -0.062397728 0.014242587 -0.015686577 -0.006501445 0.015925549 0.004494600 0.003555986 0.003284355 0.031859106 0.033707235 0.006072637 0.013107847 -0.015253728 -0.021370578 0.016982244 0.008388009 0.007431113 -0.019641598 -0.008475824 0.000355547 -0.024817883 -0.010870001 -0.006560642 -0.000014539 -0.003856977 0.010805817 -0.000176800 0.007270048 -0.011846087 0.008120568 -0.004137290 0.011071680 0.000411705 0.012786579 -0.011837076 -0.001673080 -0.000161038 0.009822007 -0.002746078 0.007698703 -0.003952112 -0.005485865 0.012478024 0.003847418 0.005215887 -0.002706647 0.007828858 0.001420943 0.005275209 -0.005821179 0.011207307 0.009297664 -0.000249586 -0.005871719 0.002145072 -0.003402461 -0.005121449 0.001937670 0.000875449 0.007040704 -0.005351254 0.001641395 0.006276395 -0.012309126 -0.005624644 0.002260432 -0.006377248 0.003170569 0.002622893 -0.006176024 -0.004380070 -0.004012832 -0.004774627 0.003027378 -0.007665794 -0.004327139 -0.002305510 -0.001303912 0.000434000 0.006380718 -0.001183045 0.004856594 -0.004240615 -0.002631365 0.005808597 0.002528906 0.003916995 -0.000513658 0.005033167 0.000590453 0.004192857 -0.004686791 0.005357041 0.004276378 0.000511227 0.062397728 0.011869343 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -805.583503564941 -805.583669040274 -0.000165475332 -805.583662878651 0.000006161623 -805.583670523676 -0.000007645025 -805.583770902987 -0.000100379311 -805.583770760260 0.000000142727 -805.583771023882 -0.000000263622 -805.583771883140 -0.000000859258 -805.583772022850 -0.000000139710 -805.583772024116 -0.000000001266 -805.583772024419 -0.000000000303 -805.583772024410 0.000000000009 -805.583772024440 -0.000000000030 -805.583772024 13 8.015031395366e+02 -4.535225415894e+03 1.598222170130e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339680. IVT= 163804 IEndB= 163804 NGot= 983040000 MDV= 697951941 LenX= 697951941 LenY= 697903976 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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2.764601 2.625592 2.717343 2.980240 2.965474 2.760258 2.939537 2.723582 2.918366 3.048869 2.920317 2.970614 5.164909 5.098440 57.411825 57.406856 57.410172 57.409680 57.409475 57.407461 57.406382 57.399829 57.402178 57.401150 57.397470 57.394714 57.398233 57.385504 57.398438 57.381770 57.382857 105.845779 105.843640 8.015031395366D+02 PT2542.600S Sun Jan 7 22:15:21 2018 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 32 33 O O C 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 H H -0.443524 -0.173827 -0.044867 -0.643366 0.370390 0.474237 0.068916 -0.538359 0.325061 -0.413415 -0.443453 -0.381253 -0.397293 -0.237176 -0.221195 -0.250792 -0.250804 -0.243991 -0.240409 0.273751 0.291194 0.292961 0.360027 0.245064 0.281495 0.243944 0.287495 0.232768 0.233014 0.234191 0.235364 0.236463 0.237387 0.00000 -9.93455 -9.92238 -9.92221 -9.92173 -9.92078 -9.92052 -9.91791 -9.91603 -9.91027 -9.91010 -9.90968 -9.90915 -9.90884 -9.90474 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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 32 H 1S 2S 33 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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|32 H 1S|2S|33 H 1S|2S 1.13236 0.85940 0.94401 0.93241 1.29911 1.13586 0.99702 0.49811 0.36020 0.30486 1.13255 0.85913 0.97972 0.85451 1.28170 1.05243 1.02791 0.41761 0.23718 0.35751 1.17447 0.81366 0.73229 0.64276 0.87717 0.91875 0.71086 0.01629 0.12556 0.00540 1.17424 0.81405 0.72239 0.66991 0.90309 0.85689 0.93075 0.15846 0.11460 0.27547 1.17450 0.81371 0.76225 0.42017 0.87887 0.90952 0.75817 -0.10969 -0.11520 0.14501 1.17438 0.81389 0.75234 0.42732 0.80383 0.86195 0.92395 0.14495 -0.08940 -0.21761 1.17465 0.81390 0.79262 0.34381 0.88791 0.84765 0.72553 0.10392 0.05742 0.15541 1.17438 0.81395 0.74880 0.61003 0.90796 0.90788 0.80258 0.19315 0.12791 0.22935 1.17434 0.81380 0.75151 0.47122 0.87637 0.87488 0.85758 -0.04559 -0.02290 -0.03809 1.17437 0.81401 0.74957 0.55574 0.80652 0.89321 0.91939 0.20352 0.14272 0.12566 1.17437 0.81403 0.75078 0.56507 0.78716 0.87573 0.95368 0.18106 0.07749 0.23817 1.17439 0.81399 0.75306 0.55776 0.87852 0.88016 0.85039 0.07757 0.18202 0.19075 1.17440 0.81390 0.75592 0.58078 0.90658 0.84933 0.85008 0.11958 0.09545 0.21441 1.17442 0.81413 0.75560 0.52642 0.78914 0.87725 0.93795 0.18103 0.03488 0.13445 1.17442 0.81413 0.75464 0.52866 0.79267 0.88677 0.92343 0.21472 0.11635 0.01232 1.17442 0.81416 0.75509 0.53977 0.79534 0.89422 0.91269 0.21479 0.15539 -0.00918 1.17441 0.81411 0.75390 0.53485 0.89363 0.86338 0.85035 0.13761 0.04928 0.16853 1.17441 0.81410 0.75440 0.53470 0.87962 0.88205 0.84628 0.02124 0.18324 0.15365 1.17444 0.81413 0.75798 0.53958 0.89508 0.86966 0.82961 0.14122 0.11597 0.09513 0.50443 0.23326 0.50575 0.21701 0.51100 0.21888 0.48550 0.16172 0.51566 0.24350 0.51216 0.20456 0.51731 0.25033 0.51187 0.19219 0.51597 0.25741 0.51610 0.25721 0.51580 0.25558 0.51552 0.25341 0.51542 0.25283 0.51537 0.25085 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 32 33 O O C 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 H H -0.463353 -0.200248 -0.017224 -0.619867 0.362700 0.404400 0.097171 -0.515970 0.286875 -0.384698 -0.417527 -0.358581 -0.360447 -0.225260 -0.218114 -0.246709 -0.240056 -0.243676 -0.232809 0.262308 0.277237 0.270124 0.352776 0.240844 0.283287 0.232353 0.295940 0.226618 0.226686 0.228612 0.231072 0.231755 0.233782 0.00000 9.15538366e-01 1.30002971e+00 -1.12894159e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.3271 3.3043 -0.2869 4.0517 -102.8329 -122.7903 -103.9334 -7.3893 3.9052 4.0655 7.0193 -12.9381 5.9188 -7.3893 3.9052 4.0655 47.3866 121.0192 -0.9032 27.5075 32.3575 14.8358 -1.1520 -3.6248 -30.3514 -17.0943 -3072.1823 -3027.2738 -710.6187 97.9777 26.0328 -202.6443 108.3735 -85.6100 50.7123 -884.5909 -626.0350 -505.2162 -5.3301 -5.4454 -22.6978 0 -805.583772 5.277E-9 6.378E-5 5.2186865,-9.6191777,4.4004912,-5.493729,2.903435,3.0226079 C01 [X(C17H14O2)] 0.9155384 1.3000297 -0.1128942 @ -0.000191216 0.000054737 0.000186438 -0.000014116 -0.000038711 0.000043050 0.000259149 -0.000039593 -0.000281025 -0.000138130 -0.000112894 0.000148712 -0.000060221 -0.000003649 0.000060558 0.000023285 -0.000049482 0.000020153 0.000030737 -0.000084874 -0.000026212 0.000007514 0.000150400 -0.000010566 -0.000018692 0.000032683 -0.000011254 0.000011373 -0.000049531 -0.000076338 -0.000020113 0.000183218 -0.000024362 0.000035998 -0.000016316 -0.000005229 -0.000008002 -0.000016848 -0.000011848 -0.000009676 0.000059033 -0.000021960 0.000012915 -0.000063925 -0.000021014 -0.000019817 -0.000004646 0.000050427 0.000001290 0.000006274 -0.000007722 0.000025541 0.000014925 0.000028777 -0.000003702 0.000017097 -0.000010341 0.000026546 0.000032034 -0.000051289 -0.000009992 0.000025167 -0.000040978 0.000000374 -0.000041101 0.000003424 0.000067466 -0.000004525 0.000026775 0.000016528 -0.000023887 0.000027072 -0.000010188 -0.000047727 -0.000002352 0.000013873 0.000019092 0.000005046 -0.000011261 0.000005710 0.000005170 0.000006521 -0.000021504 0.000012478 -0.000008816 0.000000475 -0.000010939 -0.000000164 0.000004500 0.000001494 -0.000003530 -0.000002012 0.000016898 -0.000015532 0.000006069 -0.000016371 0.000004060 0.000009809 -0.000006673 236.1806999999999 AuxInfo=1/0/N:19,16,17,18,14,15,12,13,10,11,8,4,9,6,7,5,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,18.1/rA:33OO1CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s3;s3;s3;s2s4;s5s7;s5;s6;s6;s9;s9;s10;s11;s14s15;s12;s13;s17s18;s4;s4;s8;s1;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000227383 EM64L-G09RevD.01 7-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C17H14O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 236.1806999999999 0 1 AuxInfo=1/0/N:19,16,17,18,14,15,12,13,10,11,8,4,9,6,7,5,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,18.1/rA:33OO1CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s3;s3;s3;s2s4;s5s7;s5;s6;s6;s9;s9;s10;s11;s14s15;s12;s13;s17s18;s4;s4;s8;s1;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16785.inp" -scrdir="/scratch/" chk=000227383-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 000227383 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 16 16 12 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 1 1 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 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 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 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 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| 0.000357 0.000080 0.052272 0.019584 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.856506e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1329.9163291161 218 512 218 66 66 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 33 33 33 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 0 0 236.1806999999999 AuxInfo=1/0/N:19,16,17,18,14,15,12,13,10,11,8,4,9,6,7,5,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,18.1/rA:33OO1CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s3;s3;s3;s2s4;s5s7;s5;s6;s6;s9;s9;s10;s11;s14s15;s12;s13;s17s18;s4;s4;s8;s1;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.567810 0.000000 1.487658 3.698804 0.000000 2.512324 2.496123 1.561577 0.000000 2.477880 3.573606 1.556378 2.455266 0.000000 2.420360 4.838396 1.532181 2.565870 2.597431 0.000000 3.444489 1.262424 2.473943 1.538091 2.363461 3.673717 0.000000 3.376475 2.450209 2.413377 2.429283 1.377646 3.604554 1.475739 0.000000 3.184852 4.947810 2.663636 3.878778 1.474515 3.224255 3.792687 2.546755 0.000000 3.742402 5.094974 2.550756 3.247957 3.053481 1.417526 4.034545 3.864204 3.523010 0.000000 2.724875 5.982827 2.565880 3.533051 3.808541 1.415130 4.856996 4.891020 4.237537 2.443970 0.000000 4.565740 5.453583 3.946968 4.937413 2.516842 4.470700 4.477787 3.037102 1.426616 4.441864 5.560366 0.000000 3.113563 6.083732 3.081803 4.570527 2.528076 3.269470 4.862431 3.806644 1.425540 3.794258 3.836951 2.449237 0.000000 4.862711 6.383969 3.853270 4.510809 4.423867 2.455738 5.388978 5.261102 4.679888 1.411421 2.825028 5.504093 4.698120 0.000000 4.131421 7.112989 3.863025 4.720222 4.974913 2.452504 6.029569 6.055531 5.238548 2.819504 1.413707 6.440259 4.732182 2.442689 0.000000 5.023851 7.291552 4.372105 5.126246 5.230397 2.841116 6.258099 6.215694 5.430384 2.449460 2.453239 6.422692 5.111948 1.414605 1.413351 0.000000 5.554554 6.855593 5.118527 6.255463 3.812096 5.445699 5.878016 4.437797 2.466059 5.370695 6.359159 1.407781 2.827431 6.221654 7.091967 7.036791 0.000000 4.439140 7.366163 4.485912 5.970710 3.818423 4.513807 6.175565 4.994612 2.462639 4.850593 4.926440 2.820651 1.409657 5.524012 5.590149 5.868195 2.445960 0.000000 5.508069 7.705285 5.342166 6.697674 4.325772 5.469255 6.609818 5.256279 2.851306 5.550760 6.096908 2.446849 2.450671 6.235721 6.725890 6.794705 1.416071 1.414048 0.000000 2.536015 2.838416 2.218756 1.103810 3.277915 3.226125 2.200317 3.238179 4.651470 4.137310 3.844021 5.783142 5.184854 5.302444 5.077335 5.702129 7.071270 6.591678 7.423167 0.000000 3.335732 2.856673 2.222666 1.104029 3.160496 2.591269 2.164685 3.126147 4.512310 2.923748 3.524628 5.508964 5.185703 4.007666 4.464470 4.669870 6.811754 6.554208 7.266883 1.774112 0.000000 4.336694 2.804836 3.474618 3.470076 2.210600 4.609692 2.249194 1.092553 2.921987 4.719618 5.915999 2.897182 4.297823 6.074358 7.044378 7.118375 4.235487 5.290812 5.273503 4.221966 4.111398 0.000000 0.991188 4.262430 2.030439 2.668154 2.608189 3.286874 3.261406 3.207218 3.381149 4.517846 3.707742 4.632709 3.502680 5.731276 5.117795 5.984388 5.661398 4.780738 5.727641 2.517332 3.675451 4.052730 0.000000 4.141708 4.554699 2.750010 3.215297 2.764233 2.182601 3.580591 3.287559 3.295409 1.097079 3.439787 3.943595 3.946098 2.174003 3.916554 3.440597 4.975854 4.978849 5.426771 4.256526 2.910224 3.995577 4.744829 0.000000 2.318786 6.168717 2.758988 3.696502 4.091090 2.167871 5.066678 5.161484 4.540187 3.430686 1.093310 5.942563 4.009880 3.918288 2.185044 3.447407 6.727159 5.103451 6.377647 3.721047 3.906110 6.197698 3.250544 4.337803 0.000000 5.069390 4.962679 4.262549 4.937592 2.734055 4.912409 4.172863 2.735021 2.187775 4.741940 6.148318 1.095563 3.445525 5.863839 7.049471 6.933984 2.166186 3.916007 3.435038 5.829714 5.458348 2.268134 5.036949 4.023573 6.577661 0.000000 2.402547 6.116220 2.708122 4.257595 2.743058 2.774792 4.867781 4.092059 2.179234 3.632218 3.021451 3.439947 1.092905 4.479803 4.000179 4.639636 3.920232 2.174646 3.440659 4.712866 4.865594 4.788481 2.974315 4.049352 3.019619 4.350577 0.000000 5.848418 6.850120 4.724272 5.259883 5.077481 3.445922 5.950151 5.776937 5.260089 2.174739 3.920793 5.854418 5.400800 1.095781 3.437587 2.180390 6.500050 6.097067 6.615826 6.128864 4.663875 6.469638 6.671749 2.498005 5.014030 6.105200 5.345058 0.000000 4.744453 8.026115 4.738852 5.576522 5.916824 3.442223 6.957983 7.026835 6.128056 3.915460 2.175085 7.362207 5.456331 3.437546 1.095966 2.178749 7.931673 6.206900 7.424526 5.778709 5.350001 8.031793 5.716607 5.012515 2.514332 8.033851 4.621624 4.345999 0.000000 6.084907 8.304398 5.467722 6.179946 6.294260 3.936843 7.306200 7.268988 6.415676 3.442821 3.446795 7.332013 6.032719 2.182018 2.182087 1.095728 7.840869 6.645383 7.532473 6.734891 5.652265 8.144424 7.054834 4.345160 4.355285 7.850131 5.582637 2.514468 2.514131 0.000000 6.584166 7.425933 6.078484 7.104145 4.687307 6.423395 6.561579 5.098507 3.455631 6.219000 7.393239 2.171817 3.922871 7.026234 8.083518 7.924084 1.095470 3.440084 2.181475 7.952474 7.629457 4.692912 6.635570 5.705384 7.799553 2.489369 5.015693 7.177421 8.943663 8.683144 0.000000 4.850913 8.249183 5.114826 6.655438 4.696869 4.980201 7.030763 5.943715 3.451538 5.411765 5.095420 3.915998 2.170991 5.906604 5.617584 6.006213 3.439656 1.095350 2.178512 7.183178 7.219710 6.315225 5.259445 5.715066 5.168743 5.011348 2.499988 6.526359 6.059289 6.687504 4.347091 0.000000 6.513596 8.780997 6.411070 7.787078 5.421442 6.459805 7.699128 6.330817 3.946980 6.495584 6.990852 3.439538 3.443422 7.050935 7.509035 7.542010 2.182583 2.182173 1.095676 8.502347 8.342323 6.288365 6.734305 6.395734 7.259685 4.338113 4.345874 7.365977 8.135397 8.186825 2.514688 2.513180 0.000000 C17H14O2 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 0 0 236.1806999999999 AuxInfo=1/0/N:19,16,17,18,14,15,12,13,10,11,8,4,9,6,7,5,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,18.1/rA:33OO1CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s3;s3;s3;s2s4;s5s7;s5;s6;s6;s9;s9;s10;s11;s14s15;s12;s13;s17s18;s4;s4;s8;s1;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4201709 0.3645258 0.2397779 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= 52444 LenC2= 9326 LenP2D= 30939. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 7.41D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 214 214 214 214 214 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -805.286699001440 -805.382410783558 -0.095711782118 -805.435595827668 -0.053185044110 -803.348099628054 2.087496199614 -805.371823942719 -2.023724314666 -805.570623480921 -0.198799538201 -805.581736326858 -0.011112845938 -805.583272948903 -0.001536622045 -805.583789971726 -0.000517022822 -805.583795731737 -0.000005760011 -805.583802290150 -0.000006558413 -805.583802032942 0.000000257208 -805.583802757171 -0.000000724230 -805.583802832710 -0.000000075539 -805.583802864369 -0.000000031659 -805.583802865541 -0.000000001172 -805.583802865612 -0.000000000071 -805.583802865629 -0.000000000016 -805.583802865654 -0.000000000025 -805.583802866 19 8.015029331283e+02 -4.535224947056e+03 1.598221881946e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340040. IVT= 164164 IEndB= 164164 NGot= 939524096 MDV= 654435677 LenX= 654435677 LenY= 654387712 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= 23871 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523544 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290185672. 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.00D-14 1.00D-09 XBig12= 6.05D+02 1.34D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.00D-14 1.00D-09 XBig12= 1.23D+02 1.63D+00. 99 vectors produced by pass 2 Test12= 1.00D-14 1.00D-09 XBig12= 6.66D-01 6.81D-02. 99 vectors produced by pass 3 Test12= 1.00D-14 1.00D-09 XBig12= 2.94D-04 1.34D-03. 80 vectors produced by pass 4 Test12= 1.00D-14 1.00D-09 XBig12= 9.17D-08 2.68D-05. 8 vectors produced by pass 5 Test12= 1.00D-14 1.00D-09 XBig12= 7.70D-12 2.56D-07. 3 vectors produced by pass 6 Test12= 1.00D-14 1.00D-09 XBig12= 1.81D-15 3.46D-09. InvSVY: IOpt=1 It= 1 EMax= 3.02D-14 Solved reduced A of dimension 487 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 190.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 199.516 -19.566 227.748 -12.741 -17.450 144.783 343.235 -65.615 505.063 -36.053 -75.620 309.107 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2770.100S Sun Jan 7 22:27:06 2018 -18.77995 -18.75321 -9.98828 -9.98821 -9.94864 -9.93455 -9.92238 -9.92221 -9.92174 -9.92080 -9.92051 -9.91791 -9.91603 -9.91028 -9.91011 -9.90969 -9.90916 -9.90884 -9.90475 -0.95070 -0.94458 -0.80354 -0.78466 -0.77185 -0.70912 -0.69676 -0.68752 -0.67716 -0.65597 -0.62032 -0.57395 -0.56002 -0.55169 -0.53609 -0.51322 -0.49807 -0.47941 -0.46732 -0.44785 -0.43167 -0.42093 -0.41698 -0.40435 -0.40164 -0.39056 -0.38632 -0.37652 -0.37154 -0.36941 -0.36097 -0.35733 -0.34871 -0.32832 -0.32379 -0.31926 -0.31540 -0.31172 -0.30531 -0.29529 -0.27783 -0.24399 -0.23771 -0.22905 -0.22583 -0.22383 -0.19844 -0.11315 -0.05173 -0.04346 -0.03992 -0.03553 -0.00098 0.04285 0.07778 0.08381 0.08835 0.09234 0.10388 0.10969 0.11772 0.12206 0.12580 0.12925 0.13636 0.13982 0.14280 0.14751 0.15973 0.16444 0.17371 0.18594 0.19488 0.20109 0.20229 0.20771 0.21600 0.22808 0.23328 0.24083 0.24792 0.25380 0.26132 0.27044 0.27456 0.27828 0.29024 0.29596 0.30239 0.31340 0.31791 0.32548 0.32884 0.33723 0.33779 0.34111 0.34899 0.35682 0.36179 0.36652 0.37007 0.37225 0.38021 0.38400 0.38801 0.39422 0.40385 0.40862 0.42249 0.42287 0.42997 0.43792 0.44029 0.44410 0.45511 0.46200 0.47724 0.48262 0.49397 0.50120 0.50913 0.51405 0.53014 0.54443 0.55479 0.56561 0.58752 0.59400 0.60758 0.61144 0.62116 0.62282 0.62975 0.64137 0.65485 0.66857 0.68114 0.70312 0.71241 0.72792 0.75315 0.76962 0.80883 0.81585 0.82853 0.85276 0.87745 0.89356 0.90070 0.90921 0.91343 0.92464 0.94252 0.94429 0.96873 0.96924 0.99458 1.00175 1.02599 1.04005 1.06167 1.06475 1.09080 1.11651 1.14115 1.15193 1.18216 1.19421 1.22628 1.26334 1.28295 1.29928 1.33979 1.34734 1.39150 1.45206 1.49839 1.51756 1.68381 1.74351 22.26632 22.37660 22.45757 22.51158 22.54182 22.54970 22.55671 22.59769 22.62222 22.64852 22.67412 22.67872 22.68749 22.70077 22.74195 22.77335 22.77735 41.53468 41.54980 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 32 33 O O C 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 H H -0.463356 -0.200250 -0.017127 -0.619921 0.362438 0.404050 0.097225 -0.515974 0.286923 -0.384583 -0.417378 -0.358528 -0.360504 -0.225274 -0.218030 -0.246727 -0.240038 -0.243674 -0.232797 0.262340 0.277254 0.270184 0.352783 0.240838 0.283253 0.232382 0.295954 0.226629 0.226667 0.228635 0.231066 0.231762 0.233780 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 O O C C C C C C C C C C C C C C C C C -0.110573 -0.200250 -0.017127 -0.080327 0.362438 0.404050 0.097225 -0.245790 0.286923 -0.143745 -0.134125 -0.126147 -0.064550 0.001355 0.008637 -0.018092 -0.008972 -0.011912 0.000983 0.00000 8.42688399e-01 -1.34533708e+00 1.44277788e-01 1.99516468e+02 -1.95659387e+01 2.27747767e+02 -1.27406197e+01 -1.74496507e+01 1.44783156e+02 -8.6618 0.0003 0.0008 0.0009 6.5678 7.7524 32.4881 37.3654 48.6373 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 32.3617 37.3028 48.5902 58.9439 104.8364 128.4716 172.9951 192.2173 243.7136 260.7970 274.5876 319.9975 330.2450 371.0050 394.7462 399.8997 402.2821 424.8343 465.4398 500.2990 543.4822 598.7516 615.0152 616.2814 627.0388 649.0591 670.9884 691.4424 705.3230 710.3118 773.8362 781.3048 841.4522 850.8602 859.6844 861.4403 881.1652 889.9969 932.0302 936.1340 960.6154 983.0427 984.8933 990.2948 990.5204 1000.5807 1002.7663 1005.7792 1027.9386 1032.2569 1075.8573 1084.1083 1089.2867 1136.8874 1157.0108 1172.8610 1176.5255 1189.0516 1200.2188 1207.8643 1224.0969 1251.2814 1284.1217 1310.1377 1330.6485 1337.1524 1380.6964 1382.2442 1428.9789 1436.5938 1438.6915 1482.7644 1484.1416 1572.8182 1588.4792 1593.7301 1607.9382 1614.1814 1626.1332 3022.3101 3082.5405 3117.1891 3127.9891 3128.3194 3137.5598 3141.8106 3150.0944 3159.5312 3164.0229 3174.9371 3180.4136 3182.3042 3560.1956 4.3819 4.1290 4.0082 5.3421 4.3881 5.2381 4.3276 4.5939 5.0339 4.7328 4.6086 3.6459 1.2159 5.9541 4.1083 3.0821 2.8570 5.0680 2.8037 3.3752 3.4172 3.9042 6.0214 6.4274 6.1236 6.3616 4.1380 1.7783 2.4946 2.6255 1.8325 1.9696 3.1189 1.3399 1.6383 1.6644 2.4915 2.5298 1.4250 1.4846 2.6849 1.5943 1.3904 5.9838 3.8750 1.3164 1.3909 3.1261 2.2044 2.1058 3.6143 1.5420 1.7381 1.3095 1.7841 1.0604 1.0597 1.1492 1.2908 2.1045 1.7388 1.9329 3.4113 1.5299 1.4661 1.6771 6.9851 8.3537 1.1390 2.0836 2.2565 2.3189 2.2487 5.8152 7.1618 6.5367 6.1518 6.0959 10.4030 1.0612 1.1015 1.0869 1.0872 1.0850 1.0886 1.0932 1.0941 1.0982 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