Gaussian 09 GINC-KIMIK2027 CBGUSER 000178631 EM64L-G09RevD.01 13-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 251.26446099999987 0 1 AuxInfo=1/0/N:8,9,10,11,12,13,14,6,7,5,4,3,1,2/E:(1,2,3,4,5,6)(8,9)(13,14)/CRV:10.1,11.4/rA:35SSSP4O1CCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2s3;s4;s1;s2;s6;s6;s6;s7;s7;s7;s3;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30419.inp" -scrdir="/scratch/" chk=000178631.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000178631 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 32 32 32 31 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 30.9737634 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 1 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 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 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 3 4 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 4 6 4 7 4 14 5 8 9 10 11 12 13 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 2.1053 1.8036 2.1052 1.8032 2.1052 1.8037 1.5081 1.5314 1.5314 1.5312 1.5314 1.5314 1.5312 1.0895 1.0992 1.0953 1.0965 1.0965 1.0966 1.0968 1.0971 1.0899 1.0953 1.0989 1.0904 1.0965 1.0966 1.0965 1.0912 1.097 1.0968 1.0928 1.0926 1.0928 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A60 A61 A62 A63 4 4 4 1 1 1 2 2 3 1 1 1 8 8 9 2 2 2 11 11 12 6 6 6 15 15 16 6 6 6 18 18 19 6 6 6 21 21 22 7 7 7 24 24 25 7 7 7 27 27 28 7 7 7 30 30 31 3 3 3 33 33 34 1 2 3 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 6 7 14 2 3 5 3 5 5 8 9 10 9 10 10 11 12 13 12 13 13 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 105.8403 106.443 105.8378 110.1353 109.0087 109.168 110.1387 109.2032 109.1657 108.6993 108.367 108.7024 110.3058 110.4 110.3086 108.6969 108.3709 108.7027 110.3018 110.4013 110.3096 114.6528 108.7088 112.4377 104.0682 111.141 104.9899 111.8405 111.7956 110.7362 108.0669 107.0513 107.1087 111.6272 110.1272 113.7584 106.7235 107.8698 106.3637 112.4462 108.8928 114.287 105.2003 110.9208 104.3406 111.8444 111.8013 110.7218 108.0719 107.0601 107.0997 113.3715 110.2276 111.6732 106.5137 107.9005 106.8139 109.9662 110.2014 109.6773 109.1511 108.946 108.8714 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 4 4 4 7 7 7 4 4 4 14 14 14 4 4 4 1 1 1 9 9 9 10 10 10 1 1 1 8 8 8 10 10 10 1 1 1 8 8 8 9 9 9 2 2 2 12 12 12 13 13 13 2 2 2 11 11 11 13 13 13 2 2 2 11 11 11 12 12 12 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 4 4 4 6 6 6 4 4 4 7 7 7 4 4 4 14 14 14 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 2 3 5 8 9 10 1 3 5 11 12 13 1 2 5 33 34 35 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 -179.8921 59.1662 -60.0016 29.9985 149.8935 -90.2063 59.8685 -179.8691 -60.0007 30.0019 149.8929 -90.2032 -179.1741 59.8863 -60.0049 57.1914 -63.1796 176.9788 -71.5768 172.4596 56.6559 169.7412 53.7775 -62.0261 47.57 -68.3936 175.8027 60.4117 -60.9273 179.7207 179.2965 57.9575 -61.3945 -58.4785 -179.8175 60.8305 -58.7924 -177.1505 63.5638 -177.9374 63.7045 -55.5811 59.8931 -58.465 -177.7506 56.6849 172.8668 -70.9246 -61.9981 54.1838 170.3924 175.8313 -67.9868 48.2218 60.4043 -60.948 179.7174 179.2862 57.9339 -61.4007 -58.4892 -179.8415 60.8239 62.9779 -177.7315 -59.166 -56.1649 63.1257 -178.3089 -178.331 -59.0404 59.5251 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 179 210 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 35 35 35 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= 46713 LenC2= 9134 LenP2D= 26651. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 4.99D-03 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 179 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00035 0.00249 0.00351 0.00354 0.00359 0.00368 0.00393 0.00556 0.00773 0.01105 0.01173 0.01237 0.04066 0.04338 0.05371 0.05387 0.05397 0.05432 0.05495 0.05502 0.05734 0.05753 0.05764 0.05772 0.05782 0.05856 0.06059 0.06165 0.07131 0.07328 0.08082 0.09750 0.10023 0.10366 0.11206 0.13048 0.14547 0.15515 0.15676 0.15932 0.15990 0.16000 0.16000 0.16001 0.16002 0.16006 0.16007 0.16011 0.16015 0.16022 0.16030 0.16045 0.16062 0.16116 0.16169 0.16362 0.16425 0.16626 0.16790 0.17267 0.17410 0.18804 0.20408 0.21615 0.24073 0.24782 0.25459 0.25822 0.25871 0.28091 0.29091 0.29307 0.29353 0.29392 0.29929 0.30887 0.33621 0.33805 0.33916 0.34013 0.34033 0.34048 0.34061 0.34069 0.34074 0.34085 0.34098 0.34188 0.34240 0.34333 0.34442 0.34521 0.34584 0.34681 0.34819 0.34915 0.35118 0.35725 0.62060 RFO step: Lambda=-7.73939710D-09. 1 2 0.00034106 0.00000013 0.00000013 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 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 A60 A61 A62 A63 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 4.31596 3.71732 4.32444 3.70990 4.36143 3.57828 3.03947 2.91199 2.92168 2.90941 2.91224 2.92199 2.91042 2.08552 2.09418 2.08629 2.08644 2.08737 2.09245 2.08478 2.09355 2.08562 2.08620 2.09439 2.08554 2.08642 2.08749 2.09242 2.08602 2.09357 2.08482 2.07886 2.07863 2.08133 1.79277 1.79523 1.67987 1.82166 1.80122 2.03550 1.75912 2.02581 1.98591 1.90010 1.77839 1.92078 1.95202 1.95725 1.94664 1.90256 1.78149 1.91708 1.95111 1.95781 1.94533 1.93850 1.90233 1.93896 1.89106 1.90123 1.89054 1.94816 1.94931 1.89411 1.89739 1.88935 1.88351 1.94738 1.89859 1.94794 1.89199 1.89508 1.88093 1.93882 1.90298 1.93986 1.88962 1.89828 1.89307 1.94823 1.94811 1.89554 1.89679 1.88962 1.88359 1.94717 1.89996 1.94585 1.88049 1.89504 1.89349 1.91184 1.91690 1.84626 1.93590 1.92349 1.92739 -2.82240 1.62839 -0.56234 1.20256 -3.01624 -0.94911 1.67772 -2.74164 -0.58812 1.19514 -3.02209 -0.95645 -3.02632 1.37688 -0.80395 0.92564 -1.20463 2.99847 -1.12934 3.07165 0.98980 -3.08091 1.12008 -0.96177 1.00037 -1.08183 3.11951 1.09857 -1.02967 -3.10388 3.12549 0.99725 -1.07697 -0.95001 -3.07825 1.13072 -0.93811 -3.02451 1.18562 -3.05599 1.14080 -0.93226 1.02238 -1.06402 -3.13708 0.99916 3.08019 -1.11705 -0.95705 1.12399 -3.07326 3.12627 -1.07588 1.01006 1.08944 -1.03721 -3.11173 3.12052 0.99386 -1.08065 -0.95598 -3.08263 1.12604 1.18184 -3.02841 -0.94021 -0.93696 1.13597 -3.05901 -3.13996 -1.06703 1.02117 -0.00003 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00003 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00005 0.00002 0.00006 0.00001 0.00001 0.00001 0.00000 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00006 -0.00002 -0.00003 0.00005 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00003 0.00000 0.00002 0.00000 -0.00004 0.00001 -0.00002 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00003 -0.00002 0.00001 0.00001 0.00000 0.00002 -0.00001 0.00002 -0.00001 -0.00003 -0.00001 0.00000 0.00002 0.00002 -0.00003 0.00000 0.00002 -0.00002 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00002 0.00002 -0.00001 -0.00002 -0.00006 0.00004 0.00004 0.00006 0.00015 0.00019 0.00019 0.00008 0.00010 0.00011 0.00006 0.00007 0.00008 0.00022 0.00022 0.00020 -0.00003 0.00000 -0.00004 -0.00004 -0.00002 -0.00006 -0.00002 0.00001 -0.00003 0.00017 0.00018 0.00019 0.00019 0.00020 0.00020 0.00015 0.00015 0.00016 0.00012 0.00012 0.00012 0.00011 0.00012 0.00011 0.00015 0.00015 0.00015 0.00002 0.00003 0.00003 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00012 0.00012 0.00012 0.00015 0.00015 0.00015 0.00015 0.00015 0.00016 0.00008 0.00009 0.00009 0.00008 0.00009 0.00010 0.00006 0.00007 0.00008 -0.00009 -0.00005 0.00005 0.00001 0.00013 -0.00001 -0.00004 -0.00003 -0.00001 0.00001 -0.00002 -0.00003 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00005 0.00003 -0.00008 0.00000 -0.00002 0.00003 -0.00008 0.00005 -0.00001 0.00004 0.00001 -0.00005 -0.00002 0.00002 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00000 -0.00002 0.00004 0.00000 0.00000 0.00002 -0.00001 -0.00003 0.00003 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00003 0.00003 0.00002 0.00001 0.00001 -0.00004 0.00001 0.00003 0.00000 -0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00003 -0.00006 0.00000 0.00005 -0.00003 -0.00020 -0.00011 -0.00010 -0.00005 -0.00004 -0.00007 -0.00003 -0.00008 -0.00012 -0.00010 -0.00009 -0.00010 -0.00005 -0.00002 -0.00003 0.00077 0.00074 0.00080 -0.00002 -0.00006 -0.00001 -0.00005 -0.00009 -0.00005 -0.00004 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-0.00001 0.00001 -0.00001 0.00003 -0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00005 0.00002 0.00004 -0.00001 -0.00022 -0.00013 -0.00016 -0.00001 0.00000 -0.00001 0.00012 0.00012 0.00008 -0.00003 0.00001 0.00001 0.00001 0.00005 0.00006 0.00099 0.00096 0.00100 -0.00004 -0.00006 -0.00005 -0.00009 -0.00011 -0.00010 -0.00005 -0.00007 -0.00007 0.00002 0.00002 0.00003 0.00008 0.00008 0.00010 0.00004 0.00004 0.00006 0.00004 0.00003 0.00004 0.00000 -0.00001 0.00000 0.00005 0.00004 0.00005 0.00001 0.00001 0.00001 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 0.00006 0.00007 0.00007 0.00010 0.00010 0.00010 0.00009 0.00009 0.00010 0.00010 0.00008 0.00010 0.00012 0.00010 0.00012 0.00011 0.00009 0.00011 4.31584 3.71727 4.32446 3.70991 4.36162 3.57829 3.03949 2.91197 2.92168 2.90943 2.91222 2.92199 2.91044 2.08551 2.09418 2.08630 2.08644 2.08737 2.09245 2.08479 2.09355 2.08562 2.08620 2.09439 2.08554 2.08642 2.08749 2.09242 2.08603 2.09357 2.08482 2.07885 2.07863 2.08133 1.79280 1.79519 1.67977 1.82164 1.80125 2.03552 1.75904 2.02585 1.98591 1.90016 1.77842 1.92074 1.95199 1.95724 1.94664 1.90257 1.78150 1.91705 1.95112 1.95780 1.94534 1.93852 1.90231 1.93897 1.89107 1.90120 1.89054 1.94817 1.94931 1.89412 1.89739 1.88936 1.88349 1.94737 1.89862 1.94793 1.89198 1.89509 1.88091 1.93885 1.90297 1.93986 1.88961 1.89826 1.89307 1.94822 1.94811 1.89554 1.89679 1.88963 1.88359 1.94715 1.89997 1.94585 1.88048 1.89505 1.89350 1.91184 1.91691 1.84622 1.93591 1.92352 1.92737 -2.82261 1.62827 -0.56251 1.20256 -3.01624 -0.94912 1.67784 -2.74153 -0.58804 1.19512 -3.02208 -0.95644 -3.02631 1.37694 -0.80390 0.92662 -1.20367 2.99947 -1.12938 3.07158 0.98974 -3.08100 1.11997 -0.96187 1.00032 -1.08190 3.11945 1.09859 -1.02965 -3.10385 3.12557 0.99733 -1.07687 -0.94996 -3.07821 1.13078 -0.93807 -3.02447 1.18565 -3.05599 1.14079 -0.93226 1.02243 -1.06398 -3.13703 0.99917 3.08020 -1.11704 -0.95707 1.12396 -3.07328 3.12624 -1.07591 1.01003 1.08950 -1.03715 -3.11165 3.12061 0.99396 -1.08054 -0.95589 -3.08254 1.12614 1.18194 -3.02833 -0.94011 -0.93684 1.13607 -3.05889 -3.13985 -1.06694 1.02128 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000004 0.001880 0.000341 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.627379e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 2 3 3 4 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 4 6 4 7 4 14 5 8 9 10 11 12 13 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 2.2839 1.9671 2.2884 1.9632 2.308 1.8935 1.6084 1.541 1.5461 1.5396 1.5411 1.5463 1.5401 1.1036 1.1082 1.104 1.1041 1.1046 1.1073 1.1032 1.1079 1.1037 1.104 1.1083 1.1036 1.1041 1.1047 1.1073 1.1039 1.1079 1.1032 1.1001 1.1 1.1014 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A60 A61 A62 A63 4 4 4 1 1 1 2 2 3 1 1 1 8 8 9 2 2 2 11 11 12 6 6 6 15 15 16 6 6 6 18 18 19 6 6 6 21 21 22 7 7 7 24 24 25 7 7 7 27 27 28 7 7 7 30 30 31 3 3 3 33 33 34 1 2 3 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 6 7 14 2 3 5 3 5 5 8 9 10 9 10 10 11 12 13 12 13 13 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 102.718 102.8592 96.2495 104.3737 103.2021 116.6254 100.7901 116.0703 113.7845 108.868 101.8942 110.0525 111.8422 112.1424 111.5344 109.0086 102.0716 109.8408 111.7902 112.1744 111.4594 111.0679 108.9955 111.0941 108.3495 108.9327 108.3201 111.6213 111.6873 108.5247 108.7127 108.2518 107.917 111.5768 108.7812 111.6086 108.4029 108.58 107.7692 111.0861 109.0326 111.1458 108.2673 108.7633 108.4651 111.6255 111.6186 108.6067 108.6778 108.267 107.9219 111.5648 108.8597 111.4889 107.7439 108.5779 108.4891 109.5406 109.8304 105.7831 110.9188 110.2076 110.431 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 4 4 4 7 7 7 4 4 4 14 14 14 4 4 4 1 1 1 9 9 9 10 10 10 1 1 1 8 8 8 10 10 10 1 1 1 8 8 8 9 9 9 2 2 2 12 12 12 13 13 13 2 2 2 11 11 11 13 13 13 2 2 2 11 11 11 12 12 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 4 4 4 6 6 6 4 4 4 7 7 7 4 4 4 14 14 14 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 2 3 5 8 9 10 1 3 5 11 12 13 1 2 5 33 34 35 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 -161.7114 93.3001 -32.22 68.9017 -172.8178 -54.3802 96.1262 -157.0846 -33.6969 68.4766 -173.1529 -54.8006 -173.3954 78.8897 -46.0632 53.035 -69.0204 171.7996 -64.7064 175.9924 56.7113 -176.523 64.1757 -55.1054 57.3172 -61.9841 178.7348 62.9437 -58.9957 -177.8394 179.0775 57.1381 -61.7056 -54.4313 -176.3707 64.7856 -53.7497 -173.2915 67.9307 -175.0951 65.363 -53.4147 58.578 -60.9638 -179.7415 57.2475 176.4822 -64.0024 -54.8347 64.4 -176.0846 179.122 -61.6433 57.8721 62.4203 -59.428 -178.2887 178.7926 56.9443 -61.9165 -54.7736 -176.6219 64.5173 67.7146 -173.5154 -53.87 -53.6836 65.0865 -175.2681 -179.9065 -61.1364 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 251.26446099999987 AuxInfo=1/0/N:8,9,10,11,12,13,14,6,7,5,4,3,1,2/E:(1,2,3,4,5,6)(8,9)(13,14)/CRV:10.1,11.4/rA:35SSSP4O1CCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2s3;s4;s1;s2;s6;s6;s6;s7;s7;s7;s3;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.451909 0.000000 3.428044 3.451950 0.000000 2.105285 2.105239 2.105247 0.000000 2.965070 2.965652 2.964997 1.508126 0.000000 1.803635 4.981417 3.769916 3.123818 3.483332 0.000000 3.824150 1.803216 4.989316 3.135718 3.498443 5.439098 0.000000 2.714658 5.105514 3.625771 3.057798 2.776798 1.531405 5.594814 0.000000 2.709044 6.079881 5.294344 4.414929 4.606964 1.531388 6.166328 2.513572 0.000000 2.714587 5.620483 3.631209 3.802576 4.458752 1.531247 6.422975 2.514894 2.513486 0.000000 3.680609 2.714277 5.122131 3.075790 2.800552 4.960635 1.531424 4.834217 5.546893 6.192130 0.000000 5.346836 2.708778 6.082297 4.423930 4.621538 6.943962 1.531416 6.988687 7.676994 7.905932 2.513550 0.000000 3.696432 2.714229 5.629586 3.814989 4.473534 5.435588 1.531237 5.973840 5.915256 6.365650 2.514921 2.513516 0.000000 4.965857 3.809727 1.803702 3.123788 3.483263 5.384834 5.427104 4.895503 6.892645 5.365079 5.590276 6.147045 6.413831 0.000000 3.066696 4.820978 2.804511 2.729009 2.465681 2.219041 5.611028 1.089509 3.489819 2.733330 4.981098 6.919655 6.179144 3.928241 0.000000 3.686712 6.197368 4.437158 4.134253 3.747680 2.152516 6.664966 1.099202 2.685839 2.808693 5.821617 8.047615 7.017659 5.643163 1.725540 0.000000 2.903709 4.969212 4.174221 3.107791 2.415661 2.196644 5.152650 1.095284 2.806846 3.485558 4.153486 6.483198 5.622093 5.232308 1.802069 1.740887 0.000000 2.921269 6.348144 5.755384 4.898568 5.343642 2.190175 6.396760 3.482345 1.096507 2.770306 5.976511 7.913304 5.889737 7.449557 4.364105 3.712158 3.814865 0.000000 2.925287 6.037388 5.752784 4.517746 4.469664 2.189631 5.827644 2.765591 1.096525 3.481940 5.020531 7.284344 5.599542 7.217444 3.819822 3.005964 2.611413 1.774952 0.000000 3.699005 7.024953 5.848314 5.221449 5.272701 2.176401 7.178879 2.777034 1.096557 2.772415 6.471779 8.679017 6.996566 7.413571 3.741753 2.491547 3.178398 1.763492 1.764161 0.000000 2.910757 5.876277 4.213710 4.321741 5.199401 2.187633 6.631064 3.481722 2.778360 1.096818 6.578363 8.120808 6.333802 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3.761887 7.290615 6.345419 5.481611 5.691600 2.168934 7.813078 2.798457 1.107279 2.817554 8.382593 9.074986 6.874344 7.796566 3.818844 2.612685 3.120348 1.791892 1.788495 0.000000 3.014704 5.813683 3.570241 3.754371 4.243922 2.199248 6.943237 3.519769 2.810094 1.103220 7.320087 8.249996 6.629119 5.057696 3.799309 3.835147 4.368154 2.587050 3.814610 3.198707 0.000000 3.869545 6.754840 4.879252 4.533622 4.416804 2.167022 7.474794 2.832860 2.788258 1.107857 7.652784 8.910159 6.938910 6.001297 3.198035 2.633101 3.836002 3.103920 3.814971 2.599547 1.793359 0.000000 3.147983 5.263935 3.345237 2.979895 2.822089 2.199981 6.069606 2.780139 3.520006 1.103661 6.127747 7.522161 5.811958 4.287820 2.571541 3.116491 3.801971 3.810668 4.378653 3.819333 1.791947 1.786535 0.000000 5.976354 3.013645 5.382326 4.089451 3.868490 7.059092 2.194964 6.731920 8.400286 7.372690 1.103967 2.780341 3.518671 4.681801 5.848976 7.634175 6.782195 8.820587 8.441569 9.170452 7.782411 8.251399 6.615248 0.000000 6.131406 3.858311 6.463711 4.651999 4.134551 7.001405 2.171929 6.332957 8.266029 7.576789 1.108303 2.827053 2.807428 6.024290 5.481025 7.168933 6.171974 8.872515 8.150016 8.952372 8.177815 8.347527 6.915377 1.792794 0.000000 4.921696 3.078838 4.886389 3.137254 2.412204 5.637070 2.195456 5.107592 7.035535 5.985836 1.103621 3.519356 2.808038 4.459435 4.160255 5.938739 5.215632 7.591590 7.120838 7.693374 6.571764 6.763711 5.231689 1.794580 1.794748 0.000000 5.488929 2.915759 6.433338 4.909033 5.611846 7.156586 2.206407 7.093376 7.960651 8.037275 3.523441 1.104086 2.782814 6.768168 6.707653 8.168152 6.676285 8.243674 7.582551 8.938686 8.261377 9.030464 7.755496 3.801850 3.835817 4.374368 0.000000 6.238780 2.884832 6.229073 4.987045 5.471100 7.811277 2.206750 7.712041 8.856399 8.421581 2.806479 1.104652 3.518762 6.061970 7.101360 8.757719 7.496316 9.136553 8.662287 9.798038 8.651203 9.422975 7.919279 2.575626 3.187935 3.809931 1.794555 0.000000 6.422139 3.761757 7.211235 5.487329 5.695987 7.802928 2.170135 7.410980 8.773124 8.645988 2.800705 1.107262 2.815631 7.171220 6.844638 8.402585 6.991143 9.229186 8.419759 9.641238 9.051927 9.555369 8.215349 3.119532 2.617595 3.822899 1.792043 1.788591 0.000000 3.426417 3.138429 5.275931 2.979063 2.856543 4.224488 2.200068 3.607013 5.293431 5.190399 2.782717 3.519570 1.103874 5.755693 3.093215 4.583853 3.248624 5.962187 5.063285 6.018034 5.827505 5.961561 4.885546 3.805374 3.116617 2.580493 3.811142 4.377966 3.819002 0.000000 4.976281 3.864400 6.739705 4.535739 4.439263 5.918117 2.168521 5.221292 6.825909 6.965538 2.832870 2.790057 1.107871 7.034504 4.760332 6.125499 4.650152 7.494403 6.405997 7.553770 7.578498 7.720800 6.667708 3.834917 2.630781 3.204016 3.110014 3.815510 2.599799 1.786431 0.000000 3.677866 3.007270 5.834944 3.763409 4.278069 5.016809 2.198633 4.750849 5.742062 6.155152 3.520047 2.807351 1.103238 6.549227 4.539913 5.790365 4.176538 6.232860 5.274517 6.630532 6.572229 7.024825 6.043317 4.368039 3.833646 3.805048 2.586241 3.813024 3.193302 1.792110 1.794358 0.000000 5.180066 4.281812 2.487805 3.129174 2.898669 5.572672 5.258495 5.845887 7.010444 4.881514 4.735642 6.449448 5.991373 1.100086 5.035677 6.466469 6.582677 7.144358 7.634849 7.573714 5.003462 5.625676 3.886386 4.538381 5.689984 4.021914 7.024677 6.305904 7.204950 5.489580 6.821202 6.556831 0.000000 5.394225 3.440242 2.491704 3.312758 3.709630 6.356797 4.718782 6.765293 7.688895 5.926759 4.421061 5.566820 5.789726 1.099965 6.024121 7.574903 7.309628 7.704084 8.164749 8.441369 5.871883 6.845834 5.096766 3.941199 5.469602 4.113531 6.076878 5.189238 6.439895 5.611643 6.662247 6.240035 1.812236 0.000000 5.931704 4.936071 2.435796 4.144311 4.458603 6.530112 6.334322 7.135909 7.793937 5.696738 6.030757 7.294736 7.211154 1.101393 6.483763 7.776872 7.881628 7.677082 8.474534 8.417326 5.466495 6.474424 4.871368 5.645039 7.060658 5.520346 7.735313 6.972651 8.182379 6.845339 8.132564 7.606065 1.805631 1.807984 0.000000 0.5308410 0.3049239 0.2352747 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= 206 206 206 206 206 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 46713 LenC2= 8991 LenP2D= 26027. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 6.40D-03 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 204 204 204 204 204 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1964.59038295042 -1963.27059522617 1.319787724251 -1964.76382216825 -1.493226942082 -1965.21543688042 -0.451614712166 -1965.22734571981 -0.011908839388 -1965.23958783791 -0.012242118101 -1965.23973762318 -0.000149785274 -1965.23981683104 -0.000079207855 -1965.23986373888 -0.000046907849 -1965.23989271012 -0.000028971237 -1965.23989869593 -0.000005985805 -1965.24030873396 -0.000410038035 -1965.24030911917 -0.000000385209 -1965.24030906224 0.000000056928 -1965.24030917147 -0.000000109229 -1965.24030920520 -0.000000033729 -1965.24030920639 -0.000000001192 -1965.24030920641 -0.000000000015 -1965.24030920647 -0.000000000062 -1965.24030921 19 1.960414855123e+03 -7.845977517070e+03 2.322150961255e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754171. IVT= 158576 IEndB= 158576 NGot= 939524096 MDV= 674739006 LenX= 674739006 LenY= 674692769 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.23063164e-02 1.35094149e-01 -7.67720263e-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 34 35 16 16 16 15 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.024286914 0.045947373 -0.050763735 0.026865215 -0.049818846 -0.050248675 -0.043395354 -0.020021874 -0.046801718 0.004092958 0.000734228 -0.022386809 0.002893200 -0.007646839 0.103471199 -0.035840419 -0.017130403 0.019178933 0.003819071 0.040178795 0.018965219 -0.021953809 0.008247318 0.016168555 0.004497074 0.008093534 -0.001319760 -0.010925853 0.003028506 -0.005110592 0.016513720 0.014521952 0.014956447 0.004520990 -0.008474225 -0.000999409 0.006468902 0.007443698 -0.005312188 0.020323792 -0.013018184 0.016750724 0.006684253 -0.004462221 -0.001922665 -0.009160281 0.003063991 -0.000448365 0.006602741 -0.002750394 -0.000014904 0.001068049 0.002777715 -0.005558942 0.004179147 0.002036282 0.003150631 -0.005371513 -0.004159307 0.001770674 0.001730805 0.002865769 -0.004856917 -0.006357436 0.001132637 0.004119183 0.005787895 -0.007398309 0.000210611 -0.005493223 -0.004339947 0.000242295 0.007056388 0.006303659 -0.000608389 -0.007069866 -0.003167241 -0.001727459 0.001838142 -0.002514077 -0.005418624 -0.000449705 -0.004569827 0.003176673 -0.000753758 0.006895774 0.001463781 -0.008609065 -0.001042641 0.000064274 0.004206006 0.005007760 0.004003501 0.001593018 -0.003113044 -0.004732141 0.001130387 -0.000986779 0.006042946 0.005214047 -0.002373232 -0.001609600 -0.005992434 -0.001291601 -0.003894752 0.103471199 0.018174543 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1965.32124826957 -1965.32125462913 -0.000006359560 -1965.32125459610 0.000000033030 -1965.32125465669 -0.000000060593 -1965.32125466744 -0.000000010744 -1965.32125467369 -0.000000006251 -1965.32125467394 -0.000000000250 -1965.32125467390 0.000000000034 -1965.32125467 8 1.958531051161e+03 -7.677158133337e+03 2.239018134847e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754171. IVT= 158576 IEndB= 158576 NGot= 939524096 MDV= 674739006 LenX= 674739006 LenY= 674692769 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= 23005 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V 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H 1S 2S 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 34 H 1S 2S 35 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 O 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|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|34 H 1S|2S|35 H 1S|2S 0.74115 1.22718 0.97974 1.00728 1.07957 0.90677 1.79460 1.79881 1.79891 0.21219 0.21182 0.21177 0.64005 0.68823 0.69063 0.54386 0.74177 0.73750 0.74115 1.22719 0.97968 1.00741 1.07848 0.90543 1.78858 1.80487 1.79892 0.21342 0.21084 0.21176 0.55494 0.76975 0.69196 0.48671 0.83109 0.71604 0.74114 1.22721 0.97923 1.00802 1.08486 0.88940 1.80483 1.78810 1.79968 0.21070 0.21312 0.21142 0.76993 0.55450 0.70384 0.84559 0.41338 0.73285 0.74243 1.22701 0.95781 1.02421 1.00169 0.70617 1.82803 1.82804 1.83004 0.16586 0.16602 0.16517 0.52948 0.52738 0.55420 0.52148 0.52832 0.23400 1.13275 0.85910 0.96243 1.03066 1.17749 1.17324 0.94209 0.49646 0.50069 0.32640 1.17461 0.81401 0.72395 0.64014 0.75479 0.88250 0.84042 0.11312 0.06570 0.06561 1.17460 0.81401 0.72332 0.64070 0.83045 0.83402 0.81504 0.07871 0.08933 0.07583 1.17426 0.81429 0.72422 0.68909 0.92535 0.92005 0.86152 0.21428 0.20664 0.11656 1.17427 0.81429 0.72567 0.69235 0.89313 0.89853 0.91060 0.17736 0.17576 0.19277 1.17425 0.81430 0.72458 0.68747 0.90223 0.87239 0.93286 0.17925 0.13290 0.22337 1.17426 0.81429 0.72421 0.68891 0.94356 0.90490 0.85827 0.23543 0.18906 0.11320 1.17427 0.81429 0.72569 0.69163 0.85583 0.92639 0.91965 0.11994 0.21889 0.20748 1.17425 0.81429 0.72438 0.68910 0.91643 0.86000 0.93005 0.19726 0.11950 0.21978 1.17428 0.81439 0.72308 0.82464 0.92525 0.86743 0.89508 0.22025 0.19088 0.19789 0.50461 0.21908 0.50820 0.28656 0.50926 0.26782 0.50856 0.25424 0.50874 0.25857 0.50664 0.27400 0.50824 0.25505 0.50803 0.28365 0.50812 0.23740 0.50942 0.26817 0.50825 0.28821 0.50440 0.21606 0.50861 0.25448 0.50876 0.25880 0.50674 0.27445 0.50926 0.23821 0.50811 0.28335 0.50826 0.25399 0.50374 0.20579 0.50547 0.21604 0.50447 0.22989 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 34 35 S S S P O C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.011833 -0.018222 0.022196 0.462660 -0.601311 -0.074856 -0.076012 -0.646242 -0.654722 -0.643613 -0.646093 -0.654049 -0.645032 -0.833179 0.276318 0.205241 0.222925 0.237195 0.232693 0.219360 0.236704 0.208321 0.254478 0.222411 0.203545 0.279539 0.236908 0.232444 0.218803 0.252534 0.208541 0.237755 0.290462 0.278491 0.265639 0.00000 9.22795594e-02 3.73403426e-01 4.39331149e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2346 0.9491 1.1167 1.4842 -103.1424 -109.4468 -127.7929 -2.1243 2.2133 -0.6100 10.3183 4.0139 -14.3322 -2.1243 2.2133 -0.6100 9.6434 22.2181 122.8276 5.8603 47.5304 45.6574 4.3895 30.8592 43.4279 2.1148 -3809.3227 -1922.8094 -931.3192 104.7716 -158.0412 129.0736 -108.5407 -165.0755 -116.0806 -1016.6780 -817.7869 -526.7325 -34.8112 -55.1685 51.3438 0 -1965.3212547 7.853E-9 7.897E-6 7.6713923,2.984232,-10.6556243,-1.5793297,1.6455224,-0.4535245 C01 [X(C9H21O1P1S3)] 0.0922796 0.3734034 0.4393311 @ 0.000010833 -0.000026280 0.000011647 0.000000651 -0.000006547 -0.000003702 -0.000013996 -0.000018193 -0.000023284 -0.000004452 0.000048485 0.000011578 0.000000937 -0.000006352 -0.000005603 0.000009848 0.000014007 -0.000001933 0.000011423 -0.000005282 0.000009657 -0.000006341 -0.000004789 -0.000006120 0.000003862 -0.000001523 0.000003681 0.000000455 -0.000000793 -0.000009137 -0.000008598 0.000001216 -0.000005454 -0.000001986 0.000001089 0.000006100 -0.000000431 0.000002019 -0.000002173 0.000007200 0.000003937 0.000004852 -0.000002330 0.000002079 -0.000001102 -0.000000828 0.000001935 -0.000003335 0.000002068 0.000002079 0.000001730 0.000002649 0.000005848 -0.000004557 0.000003479 0.000003422 -0.000000838 0.000001370 0.000003726 -0.000003720 0.000000514 0.000004987 -0.000006475 -0.000000681 -0.000000705 -0.000003944 -0.000002464 0.000002642 -0.000001265 -0.000001475 -0.000005632 0.000005955 -0.000000876 -0.000004995 0.000006418 -0.000002793 -0.000004330 0.000001278 0.000002435 -0.000001679 0.000006343 0.000000937 -0.000002095 0.000004928 0.000000904 -0.000003811 0.000007295 -0.000001488 -0.000003238 0.000005956 -0.000000301 -0.000003007 0.000006489 0.000001461 -0.000001298 0.000004639 -0.000005632 0.000001900 -0.000005810 -0.000003053 -0.000000961 0.000000212 -0.000003304 0.000002140 -0.000010304 251.26446099999987 AuxInfo=1/0/N:8,9,10,6,1;11,12,13,7,2;14,3;5,4/E:2*(1,2,3);;/CRV:2*5.1;2.1;1.1,2.1/rA:35S1S1S1P1O1CCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1;s2;s6;s6;s6;s7;s7;s7;s3;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000178631 EM64L-G09RevD.01 13-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C9H21OPS3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 251.26446099999987 0 1 AuxInfo=1/0/N:8,9,10,6,1;11,12,13,7,2;14,3;5,4/E:2*(1,2,3);;/CRV:2*5.1;2.1;1.1,2.1/rA:35S1S1S1P1O1CCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1;s2;s6;s6;s6;s7;s7;s7;s3;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31536.inp" -scrdir="/scratch/" chk=000178631-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 000178631 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 32 32 32 31 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 30.9737634 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 1 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 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 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| 0.000368 0.000085 0.124484 0.028957 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.443884e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1514.2876492280 214 468 214 73 73 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 35 35 35 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 0 0 251.26446099999987 AuxInfo=1/0/N:8,9,10,6,1;11,12,13,7,2;14,3;5,4/E:2*(1,2,3);;/CRV:2*5.1;2.1;1.1,2.1/rA:35S1S1S1P1O1CCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1;s2;s6;s6;s6;s7;s7;s7;s3;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.612182 0.000000 3.598704 3.541327 0.000000 2.283905 2.288394 2.307968 0.000000 3.331036 3.325490 3.302718 1.608416 0.000000 1.967120 5.240725 4.444251 3.326252 3.591593 0.000000 4.505656 1.963196 5.173588 3.330253 3.595713 5.835177 0.000000 2.864376 5.490502 5.299413 3.682580 3.356697 1.540957 5.563808 0.000000 2.741098 6.327853 5.582820 4.660110 5.109005 1.546087 6.950048 2.556898 0.000000 2.883883 5.698478 3.890917 3.505556 3.634031 1.539595 6.542710 2.556031 2.551117 0.000000 5.344077 2.863554 5.388100 3.682722 3.344663 6.334619 1.541090 5.868252 7.640595 6.810121 0.000000 5.650562 2.741299 6.246693 4.666824 5.111068 7.172099 1.546251 6.972894 8.151619 7.942076 2.556359 0.000000 3.982546 2.877253 5.691090 3.510185 3.660510 5.107182 1.540130 4.631545 6.066166 6.101428 2.557067 2.550559 0.000000 5.100771 3.952706 1.893546 3.140654 3.444970 5.792802 5.269884 6.287264 7.126956 5.146918 4.982785 6.302392 6.120526 0.000000 3.084139 4.980970 4.888675 3.142925 2.429157 2.194344 4.940244 1.103607 3.519250 2.801476 5.014153 6.429453 4.181406 5.587806 0.000000 3.859374 6.560128 6.076018 4.654314 4.144958 2.171248 6.588144 1.108193 2.825308 2.808545 6.770363 8.016443 5.633379 7.001254 1.793343 0.000000 3.008138 5.517801 5.943055 4.084105 3.887967 2.194985 5.349825 1.104018 2.783341 3.517798 5.824904 6.644608 4.180189 6.965120 1.796509 1.793344 0.000000 2.919439 6.491780 5.414510 4.901742 5.603118 2.206216 7.384027 3.523784 1.104096 2.781176 8.153285 8.509969 6.643959 7.115102 4.373746 3.833162 3.805344 0.000000 2.879503 6.341916 6.185916 4.979607 5.479475 2.207417 6.778487 2.809779 1.104585 3.519350 7.610866 7.867555 5.731626 7.725508 3.814423 3.188640 2.581957 1.794901 0.000000 3.761888 7.290615 6.345419 5.481611 5.691600 2.168934 7.813079 2.798458 1.107279 2.817555 8.382593 9.074986 6.874344 7.796566 3.818843 2.612685 3.120349 1.791893 1.788495 0.000000 3.014703 5.813684 3.570241 3.754371 4.243922 2.199248 6.943238 3.519769 2.810094 1.103220 7.320087 8.249995 6.629118 5.057697 3.799309 3.835147 4.368154 2.587049 3.814609 3.198707 0.000000 3.869544 6.754839 4.879252 4.533621 4.416804 2.167022 7.474794 2.832859 2.788258 1.107856 7.652784 8.910159 6.938910 6.001297 3.198034 2.633101 3.836002 3.103920 3.814970 2.599547 1.793359 0.000000 3.147983 5.263936 3.345238 2.979895 2.822089 2.199982 6.069607 2.780139 3.520006 1.103661 6.127747 7.522161 5.811958 4.287820 2.571541 3.116491 3.801971 3.810668 4.378653 3.819333 1.791947 1.786534 0.000000 5.976354 3.013645 5.382326 4.089451 3.868490 7.059092 2.194964 6.731919 8.400286 7.372690 1.103966 2.780341 3.518671 4.681801 5.848976 7.634175 6.782194 8.820587 8.441569 9.170453 7.782411 8.251399 6.615248 0.000000 6.131406 3.858311 6.463711 4.652000 4.134551 7.001406 2.171929 6.332956 8.266029 7.576789 1.108304 2.827054 2.807428 6.024291 5.481025 7.168932 6.171973 8.872515 8.150016 8.952373 8.177815 8.347526 6.915377 1.792794 0.000000 4.921696 3.078838 4.886389 3.137254 2.412204 5.637070 2.195456 5.107592 7.035535 5.985836 1.103621 3.519357 2.808039 4.459435 4.160256 5.938739 5.215632 7.591590 7.120839 7.693375 6.571764 6.763710 5.231689 1.794579 1.794748 0.000000 5.488929 2.915759 6.433338 4.909034 5.611846 7.156586 2.206407 7.093376 7.960650 8.037275 3.523440 1.104085 2.782814 6.768169 6.707653 8.168152 6.676284 8.243674 7.582552 8.938686 8.261376 9.030464 7.755496 3.801849 3.835817 4.374369 0.000000 6.238780 2.884832 6.229073 4.987046 5.471101 7.811278 2.206750 7.712041 8.856399 8.421582 2.806479 1.104652 3.518762 6.061971 7.101361 8.757719 7.496316 9.136554 8.662287 9.798039 8.651204 9.422975 7.919280 2.575626 3.187936 3.809932 1.794555 0.000000 6.422139 3.761757 7.211236 5.487330 5.695987 7.802928 2.170135 7.410980 8.773124 8.645989 2.800705 1.107263 2.815631 7.171221 6.844639 8.402585 6.991142 9.229186 8.419759 9.641238 9.051927 9.555369 8.215350 3.119532 2.617595 3.822900 1.792043 1.788591 0.000000 3.426417 3.138429 5.275931 2.979063 2.856543 4.224489 2.200068 3.607013 5.293431 5.190399 2.782717 3.519569 1.103873 5.755693 3.093216 4.583853 3.248624 5.962187 5.063286 6.018034 5.827505 5.961561 4.885547 3.805374 3.116617 2.580493 3.811142 4.377966 3.819002 0.000000 4.976281 3.864400 6.739705 4.535739 4.439263 5.918117 2.168521 5.221292 6.825909 6.965538 2.832870 2.790058 1.107871 7.034504 4.760332 6.125498 4.650152 7.494403 6.405997 7.553770 7.578498 7.720799 6.667708 3.834916 2.630781 3.204017 3.110014 3.815510 2.599799 1.786430 0.000000 3.677867 3.007270 5.834944 3.763410 4.278069 5.016809 2.198633 4.750850 5.742062 6.155153 3.520047 2.807351 1.103238 6.549228 4.539913 5.790365 4.176538 6.232861 5.274518 6.630533 6.572229 7.024825 6.043318 4.368038 3.833646 3.805049 2.586240 3.813023 3.193302 1.792110 1.794358 0.000000 5.180065 4.281812 2.487805 3.129174 2.898670 5.572672 5.258495 5.845887 7.010445 4.881514 4.735642 6.449448 5.991373 1.100087 5.035678 6.466468 6.582677 7.144358 7.634849 7.573715 5.003463 5.625676 3.886387 4.538381 5.689984 4.021914 7.024678 6.305905 7.204951 5.489580 6.821202 6.556831 0.000000 5.394225 3.440242 2.491704 3.312758 3.709630 6.356797 4.718783 6.765293 7.688895 5.926759 4.421061 5.566821 5.789726 1.099965 6.024122 7.574902 7.309628 7.704084 8.164749 8.441370 5.871883 6.845834 5.096766 3.941199 5.469603 4.113531 6.076878 5.189238 6.439896 5.611643 6.662247 6.240036 1.812236 0.000000 5.931704 4.936071 2.435796 4.144311 4.458603 6.530112 6.334322 7.135908 7.793937 5.696737 6.030757 7.294735 7.211153 1.101393 6.483763 7.776871 7.881627 7.677082 8.474534 8.417327 5.466496 6.474424 4.871368 5.645038 7.060657 5.520345 7.735313 6.972651 8.182379 6.845339 8.132564 7.606065 1.805631 1.807983 0.000000 C9H21OPS3 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 0 0 251.26446099999987 AuxInfo=1/0/N:8,9,10,6,1;11,12,13,7,2;14,3;5,4/E:2*(1,2,3);;/CRV:2*5.1;2.1;1.1,2.1/rA:35S1S1S1P1O1CCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1;s2;s6;s6;s6;s7;s7;s7;s3;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5308410 0.3049239 0.2352747 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= 46713 LenC2= 8991 LenP2D= 26027. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 6.40D-03 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 204 204 204 204 204 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1964.70239093428 -1964.70917399970 -0.006783065417 -1964.53920093666 0.169973063041 -1963.76779938913 0.771401547531 -1963.76816252962 -0.000363140488 -1962.55383694991 1.214325579704 -1964.58423711675 -2.030400166838 -1964.82942466636 -0.245187549608 -1965.29773795884 -0.468313292478 -1965.31543391392 -0.017695955087 -1965.31984328612 -0.004409372199 -1965.32104725185 -0.001203965725 -1965.32115433548 -0.000107083636 -1965.32117688822 -0.000022552738 -1965.32117920376 -0.000002315543 -1965.32117940906 -0.000000205293 -1965.32117942299 -0.000000013932 -1965.32117942692 -0.000000003935 -1965.32117942756 -0.000000000640 -1965.32117942766 -0.000000000102 -1965.32117942762 0.000000000042 -1965.32117943 21 1.958531544804e+03 -7.677158354217e+03 2.239017980758e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754527. IVT= 158932 IEndB= 158932 NGot= 939524096 MDV= 674738650 LenX= 674738650 LenY= 674692413 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= 23005 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523528 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269605909. 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.03D-14 1.00D-09 XBig12= 5.04D+02 1.28D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.03D-14 1.00D-09 XBig12= 3.11D+02 4.52D+00. 105 vectors produced by pass 2 Test12= 1.03D-14 1.00D-09 XBig12= 8.78D-01 1.66D-01. 105 vectors produced by pass 3 Test12= 1.03D-14 1.00D-09 XBig12= 2.54D-04 1.73D-03. 52 vectors produced by pass 4 Test12= 1.03D-14 1.00D-09 XBig12= 1.83D-08 1.29D-05. 5 vectors produced by pass 5 Test12= 1.03D-14 1.00D-09 XBig12= 1.78D-12 1.74D-07. 2 vectors produced by pass 6 Test12= 1.03D-14 1.00D-09 XBig12= 3.53D-16 2.48D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 479 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 201.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 247.454 -1.000 208.852 -1.195 0.140 149.313 439.202 -1.648 403.146 0.607 -8.103 361.122 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2166.900S 2017-09-13T10:45:48.000+02:00 -88.09657 -88.09247 -88.09133 -76.46676 -18.75823 -9.95944 -9.95862 -9.92401 -9.89836 -9.89794 -9.89024 -9.88916 -9.88604 -9.88517 -7.69654 -7.69261 -7.69149 -6.43949 -5.71979 -5.71657 -5.71594 -5.71537 -5.71107 -5.70997 -5.70535 -5.70189 -5.70082 -4.65572 -4.65533 -4.65521 -0.88988 -0.75775 -0.75595 -0.71475 -0.66587 -0.63596 -0.62877 -0.62855 -0.62286 -0.62231 -0.58890 -0.52090 -0.48583 -0.47130 -0.41584 -0.41033 -0.40121 -0.39927 -0.39761 -0.39719 -0.39087 -0.38376 -0.36354 -0.35608 -0.35369 -0.34861 -0.34606 -0.33589 -0.33274 -0.32346 -0.32322 -0.30870 -0.30562 -0.30400 -0.30318 -0.30219 -0.27520 -0.27369 -0.23661 -0.23373 -0.21546 -0.21193 -0.21084 -0.12053 -0.05132 -0.04627 -0.03261 -0.00312 0.00388 0.04117 0.09044 0.09282 0.10162 0.10993 0.11081 0.11646 0.12068 0.12335 0.12633 0.15208 0.15476 0.15784 0.16038 0.16469 0.16537 0.16811 0.16961 0.17268 0.17682 0.18344 0.18470 0.19649 0.19945 0.20153 0.20670 0.22380 0.23567 0.23929 0.24937 0.25336 0.26626 0.27110 0.27703 0.28128 0.28345 0.28566 0.30610 0.31283 0.34025 0.34171 0.34538 0.34783 0.35819 0.36756 0.37513 0.38229 0.38795 0.39837 0.41446 0.44354 0.46455 0.47234 0.48446 0.48872 0.49200 0.50766 0.52877 0.53636 0.58286 0.58572 0.59062 0.61383 0.63403 0.65333 0.65954 0.66995 0.68050 0.70549 0.74818 0.75382 0.78041 0.79261 0.80749 0.87199 0.88065 0.89945 0.93169 0.93707 0.95791 0.96535 0.96632 0.98223 1.03680 1.05365 1.05449 1.06217 1.06564 1.07482 1.08362 1.11210 1.12328 1.12918 1.13970 1.16143 1.16600 1.19573 1.20513 1.21707 1.23548 1.24991 1.26335 1.27174 1.27627 1.45373 4.70644 4.73862 4.74587 5.10577 5.11358 5.12434 5.13295 5.16376 5.16839 5.20103 5.25843 5.30262 6.27435 7.31592 7.37702 7.38583 22.47211 22.47318 22.53297 22.62545 22.62582 22.62857 22.63636 22.63974 22.64152 41.44080 166.63730 191.53724 191.60487 191.61371 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 34 35 S S S P O C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.011919 -0.018520 0.022040 0.463129 -0.601413 -0.074705 -0.075600 -0.646164 -0.654834 -0.643686 -0.646171 -0.654073 -0.645102 -0.833132 0.276280 0.205234 0.222895 0.237233 0.232707 0.219387 0.236718 0.208352 0.254438 0.222424 0.203557 0.279495 0.236897 0.232436 0.218781 0.252504 0.208505 0.237746 0.290437 0.278482 0.265641 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 S S S P O C C C C C C C C C -0.011919 -0.018520 0.022040 0.463129 -0.601413 -0.074705 -0.075600 0.058245 0.034494 0.055823 0.059305 0.034041 0.053652 0.001428 0.00000 -8.35235764e-02 -4.44292809e-01 3.70271960e-01 2.47453699e+02 -1.00028461e+00 2.08851808e+02 -1.19547971e+00 1.39729202e-01 1.49312934e+02 -14.7505 -8.8551 -0.0003 0.0012 0.0018 8.3492 23.4114 29.5674 35.6837 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.5349 29.0878 35.2837 41.1232 58.0774 82.5706 90.6427 95.7261 101.3919 134.9443 155.1717 167.3419 203.6671 209.1057 215.7929 223.4105 259.2689 265.7296 275.6939 281.2377 282.2068 288.5743 293.8054 306.7154 346.6010 350.2858 360.0532 380.7021 382.9654 401.2412 407.3638 430.0013 443.4187 497.4161 505.5420 639.2326 787.7144 790.1460 928.1101 928.8996 931.3035 932.9063 957.6816 960.0479 965.6180 970.7147 981.9340 1017.2129 1019.8453 1030.7118 1030.7548 1152.4472 1159.9199 1233.5370 1234.6436 1240.1103 1241.0953 1339.0583 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