Gaussian 09 GINC-KIMIK2132 CBGUSER 000048777 EM64L-G09RevD.01 12-May-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 240.19429999999988 0 1 AuxInfo=1/0/N:12,16,17,15,8,9,13,11,10,14,7,6,5,3,2,4,1/E:(2,3)/CRV:8.3,9.3,10.3,14.1,15.1,16.1/rA:35SO1O1O1NNCCCC3C3CCC3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s7;s2s5s7;s3s6s7;s8;s1;s4s5s6;s5;s13;s13;s8;s8;s9;s9;s12;s12;s12;s6;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16467.inp" -scrdir="/scratch/" chk=000048777.chk nprocshared=8 mem=31GB #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 000048777 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 16 16 16 14 14 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 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 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 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 R35 1 1 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 12 12 12 13 13 13 15 15 15 16 16 16 17 17 17 9 13 10 11 14 10 14 15 11 14 25 8 9 10 11 12 18 19 20 21 22 23 24 16 17 26 27 28 29 30 31 32 33 34 35 1.8066 1.8087 1.2323 1.23 1.2338 1.4042 1.4084 1.4581 1.3851 1.3931 1.0163 1.5394 1.5369 1.5274 1.5198 1.5121 1.0976 1.0975 1.0932 1.0931 1.0922 1.0931 1.0969 1.524 1.524 1.0959 1.0939 1.0946 1.0936 1.0968 1.0934 1.0958 1.0958 1.0958 1.096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A64 9 10 10 14 11 11 14 8 8 8 9 9 10 7 7 7 12 12 18 1 1 1 7 7 20 2 2 5 3 3 6 8 8 8 22 22 23 1 1 1 16 16 17 4 4 5 5 5 5 27 27 28 13 13 13 30 30 31 13 13 13 33 33 34 1 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 13 14 15 15 14 25 25 9 10 11 10 11 11 12 18 19 18 19 19 7 20 21 20 21 21 5 7 7 6 7 7 22 23 24 23 24 24 16 17 26 17 26 26 5 6 6 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 98.6319 124.8064 117.6786 117.1104 127.6148 116.2514 116.025 109.0409 107.3283 107.4115 109.8217 109.4034 113.7033 110.9519 110.4959 110.9451 109.5251 108.6991 106.0883 109.9703 110.1947 106.7653 108.7487 112.7398 108.3941 123.8817 121.6331 114.4124 122.4855 123.2115 114.196 113.4667 113.3403 108.5723 109.2507 105.829 105.8233 109.7178 109.7145 108.6151 111.4034 109.3311 107.9988 124.0476 120.7571 115.137 110.3947 108.1366 111.0577 108.7864 109.2556 109.1645 109.9146 112.5849 112.4431 105.5247 106.9715 109.0254 110.4242 111.3964 111.8256 107.2159 107.4526 108.3302 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 9 9 9 14 14 15 15 10 10 15 15 10 10 10 14 14 14 14 14 25 25 11 11 25 25 9 9 9 10 10 10 11 11 11 8 8 8 10 10 10 11 11 11 8 8 9 9 11 11 8 8 9 9 10 10 7 7 7 18 18 18 19 19 19 1 1 1 17 17 17 26 26 26 1 1 1 16 16 16 26 26 26 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 9 9 9 13 13 13 10 10 10 10 14 14 14 14 15 15 15 15 15 15 11 11 11 11 14 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 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 7 20 21 16 17 26 2 7 2 7 4 6 4 6 27 28 29 27 28 29 3 7 3 7 4 5 4 5 12 18 19 12 18 19 12 18 19 1 20 21 1 20 21 1 20 21 2 5 2 5 2 5 3 6 3 6 3 6 22 23 24 22 23 24 22 23 24 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 179.996 -60.1333 57.38 59.9994 -177.3014 -59.4581 162.3834 -20.6833 -10.0844 166.8489 -177.2448 -0.0095 -4.7382 172.4971 -148.1016 92.9957 -26.7585 38.8433 -80.0594 160.1864 -170.9609 12.6892 5.0687 -171.2812 -178.2009 4.4647 5.7618 -171.5726 62.8755 -58.8061 -176.184 -56.0359 -177.7176 64.9045 -178.6639 59.6545 -57.7234 177.5697 56.8244 -63.4128 -65.0865 174.1683 53.9311 60.3647 -60.3805 179.3823 94.4607 -82.5491 -23.9468 159.0434 -146.8982 36.092 -89.9589 86.3609 28.2674 -155.4128 151.4477 -32.2325 -62.4381 62.9273 -179.797 59.81 -174.8245 -57.5489 175.3052 -59.3293 57.9463 169.229 -73.4475 50.1809 47.5359 164.8594 -71.5122 -71.7533 45.5702 169.1986 178.087 59.0672 -62.317 -60.2179 -179.2378 59.378 59.8608 -59.159 179.4568 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 194 210 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= 50496 LenC2= 9276 LenP2D= 29662. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 1.97D-03 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00239 0.00260 0.00403 0.00448 0.00522 0.00628 0.00874 0.00924 0.01032 0.01275 0.01510 0.01692 0.01828 0.02487 0.03040 0.03516 0.03767 0.04053 0.04528 0.04912 0.04924 0.05374 0.05528 0.05538 0.05625 0.05688 0.05728 0.05774 0.05851 0.06473 0.07607 0.07636 0.07760 0.08094 0.08762 0.11273 0.12549 0.13849 0.14900 0.15581 0.15768 0.15982 0.15993 0.15997 0.16001 0.16004 0.16007 0.16027 0.16041 0.16113 0.16226 0.16295 0.17192 0.17512 0.18901 0.20102 0.23004 0.23373 0.23779 0.24632 0.24806 0.24968 0.25246 0.25439 0.25725 0.27979 0.28214 0.29289 0.29991 0.30127 0.31418 0.31703 0.33837 0.33958 0.34018 0.34047 0.34115 0.34143 0.34150 0.34193 0.34255 0.34346 0.34371 0.34396 0.34412 0.34498 0.34577 0.34718 0.34825 0.36812 0.37829 0.42285 0.43270 0.44934 0.45686 0.47405 0.85713 0.89332 0.90522 RFO step: Lambda=-5.80196569D-07. 1 2 3 0.00245650 0.00000339 0.00000000 0.00000222 0.00000059 0.00000059 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 A59 A60 A61 A62 A63 A64 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 3.58742 3.63793 2.38536 2.37623 2.37606 2.67420 2.67236 2.80390 2.64728 2.65779 1.93779 3.00583 2.92127 2.90616 2.90549 2.91314 2.09143 2.09462 2.08007 2.07773 2.08602 2.08435 2.08826 2.90622 2.90722 2.08611 2.07772 2.08524 2.07682 2.09349 2.08805 2.08741 2.09056 2.08606 2.09002 1.76122 2.17015 2.07130 2.03644 2.23167 2.04358 2.00702 1.93902 1.88966 1.82858 1.90926 1.89966 1.99684 2.01838 1.85135 1.88963 1.91893 1.91460 1.86412 1.94629 1.87353 1.87880 1.91365 1.92287 1.92801 2.09583 2.12136 2.06302 2.10674 2.14492 2.02937 1.94986 1.95683 1.90632 1.88206 1.87582 1.89029 1.93293 1.85848 1.83442 1.96648 1.93523 1.93032 2.14398 2.11893 2.02023 1.89894 1.92964 1.88716 1.90032 1.94464 1.90337 1.91928 1.95280 1.93239 1.87915 1.89299 1.88534 1.91462 1.94590 1.93880 1.89074 1.88110 1.89083 1.90907 -2.27778 -0.20201 1.29715 -2.84251 -0.79382 2.98144 -0.24162 -0.04587 3.01425 -3.08962 0.04192 -0.06023 3.07131 -2.58311 1.61400 -0.46852 0.66406 -1.42203 2.77864 -3.08235 0.12770 0.01062 -3.06252 -3.13407 0.01742 0.05528 -3.07642 0.97161 -1.16033 3.12742 -1.12528 3.02596 1.03053 3.02009 0.88815 -1.10728 3.09079 1.01824 -1.10724 -1.10716 3.10347 0.97798 1.08612 -0.98644 -3.11192 1.38928 -1.66959 -0.72612 2.49820 -2.86232 0.36200 -1.30909 1.76240 0.76614 -2.44556 2.90755 -0.30414 -1.14542 0.96959 3.06488 0.95010 3.06511 -1.12278 2.99511 -1.17307 0.92223 -3.10874 -1.02133 1.08281 1.09492 -3.10085 -0.99671 -1.07927 1.00814 3.11228 -3.13717 1.05161 -1.05925 -1.01484 -3.10925 1.06307 1.16204 -0.93237 -3.04323 0.00003 0.00001 0.00000 -0.00005 -0.00001 0.00000 0.00007 -0.00001 0.00003 0.00003 0.00002 0.00002 0.00007 0.00006 -0.00005 -0.00003 -0.00001 0.00001 -0.00001 0.00005 -0.00001 0.00002 0.00005 -0.00005 -0.00001 -0.00001 0.00002 0.00000 0.00002 0.00004 0.00001 0.00001 0.00005 0.00001 0.00000 0.00001 0.00000 -0.00003 0.00003 0.00000 0.00001 -0.00001 0.00001 -0.00003 0.00004 -0.00001 -0.00002 0.00001 -0.00008 0.00001 0.00001 0.00004 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00004 -0.00003 0.00002 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00003 -0.00004 0.00002 0.00002 -0.00003 0.00000 0.00001 0.00004 0.00000 -0.00004 0.00001 -0.00001 0.00004 -0.00002 -0.00001 -0.00001 0.00003 0.00003 -0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00003 0.00003 0.00000 0.00001 0.00006 0.00001 0.00005 0.00000 0.00009 -0.00005 0.00009 -0.00005 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00006 0.00001 -0.00006 0.00000 -0.00009 0.00005 -0.00008 0.00005 0.00001 -0.00001 -0.00002 0.00003 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00003 0.00003 0.00003 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00003 0.00002 -0.00003 0.00002 0.00000 0.00005 0.00000 -0.00006 0.00003 -0.00004 0.00001 -0.00005 -0.00002 0.00000 -0.00002 -0.00003 -0.00001 -0.00002 0.00001 0.00003 0.00002 0.00001 0.00000 0.00001 -0.00002 -0.00003 -0.00002 0.00002 0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00008 -0.00013 0.00002 0.00008 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0.00138 -0.00044 0.00249 -0.00236 0.00275 -0.00210 -0.00107 -0.00105 -0.00106 -0.00132 -0.00130 -0.00131 -0.00064 0.00174 -0.00132 0.00105 -0.00322 0.00155 -0.00255 0.00222 0.00023 0.00031 0.00000 0.00013 0.00020 -0.00010 0.00058 0.00065 0.00034 0.00107 0.00122 0.00096 0.00075 0.00090 0.00064 0.00090 0.00105 0.00079 0.00201 0.00387 0.00201 0.00387 0.00158 0.00343 -0.00231 -0.00475 -0.00210 -0.00453 -0.00166 -0.00410 -0.00139 -0.00118 -0.00135 -0.00157 -0.00135 -0.00152 -0.00101 -0.00080 -0.00096 0.00025 0.00013 0.00024 0.00018 0.00005 0.00016 0.00029 0.00017 0.00028 0.00036 0.00036 0.00038 0.00045 0.00045 0.00047 0.00036 0.00036 0.00038 3.58754 3.63827 2.38531 2.37606 2.37605 2.67424 2.67245 2.80389 2.64742 2.65777 1.93779 3.00638 2.92095 2.90604 2.90525 2.91308 2.09138 2.09457 2.08000 2.07779 2.08599 2.08437 2.08829 2.90597 2.90714 2.08605 2.07772 2.08522 2.07684 2.09354 2.08803 2.08742 2.09064 2.08605 2.09001 1.76132 2.17012 2.07121 2.03658 2.23159 2.04361 2.00705 1.93911 1.88922 1.82855 1.90953 1.89992 1.99667 2.01788 1.85139 1.88952 1.91911 1.91476 1.86441 1.94612 1.87334 1.87864 1.91395 1.92317 1.92791 2.09591 2.12154 2.06263 2.10685 2.14507 2.02896 1.94991 1.95678 1.90642 1.88222 1.87571 1.89013 1.93300 1.85853 1.83443 1.96644 1.93522 1.93027 2.14407 2.11884 2.02018 1.89885 1.92965 1.88734 1.90035 1.94461 1.90329 1.91933 1.95280 1.93248 1.87903 1.89293 1.88538 1.91479 1.94585 1.93884 1.89068 1.88102 1.89082 1.90870 -2.27800 -0.20254 1.29734 -2.84230 -0.79365 2.98310 -0.24178 -0.04449 3.01381 -3.08713 0.03956 -0.05748 3.06921 -2.58418 1.61294 -0.46959 0.66274 -1.42333 2.77733 -3.08299 0.12943 0.00929 -3.06146 -3.13729 0.01897 0.05273 -3.07419 0.97185 -1.16003 3.12742 -1.12515 3.02616 1.03043 3.02067 0.88879 -1.10694 3.09186 1.01946 -1.10628 -1.10641 3.10437 0.97863 1.08702 -0.98538 -3.11113 1.39130 -1.66572 -0.72411 2.50206 -2.86074 0.36543 -1.31141 1.75765 0.76404 -2.45009 2.90589 -0.30824 -1.14682 0.96840 3.06354 0.94854 3.06376 -1.12430 2.99410 -1.17386 0.92127 -3.10849 -1.02120 1.08305 1.09510 -3.10080 -0.99655 -1.07898 1.00831 3.11256 -3.13681 1.05197 -1.05886 -1.01439 -3.10881 1.06355 1.16239 -0.93202 -3.04285 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000090 0.000029 0.009594 0.002457 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.574642e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 12 12 12 13 13 13 15 15 15 16 16 16 17 17 17 9 13 10 11 14 10 14 15 11 14 25 8 9 10 11 12 18 19 20 21 22 23 24 16 17 26 27 28 29 30 31 32 33 34 35 1.8984 1.9251 1.2623 1.2574 1.2574 1.4151 1.4141 1.4838 1.4009 1.4064 1.0254 1.5906 1.5459 1.5379 1.5375 1.5416 1.1067 1.1084 1.1007 1.0995 1.1039 1.103 1.1051 1.5379 1.5384 1.1039 1.0995 1.1035 1.099 1.1078 1.1049 1.1046 1.1063 1.1039 1.106 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 A64 9 10 10 14 11 11 14 8 8 8 9 9 10 7 7 7 12 12 18 1 1 1 7 7 20 2 2 5 3 3 6 8 8 8 22 22 23 1 1 1 16 16 17 4 4 5 5 5 5 27 27 28 13 13 13 30 30 31 13 13 13 33 33 34 1 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 13 14 15 15 14 25 25 9 10 11 10 11 11 12 18 19 18 19 19 7 20 21 20 21 21 5 7 7 6 7 7 22 23 24 23 24 24 16 17 26 17 26 26 5 6 6 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 100.9104 124.3405 118.6767 116.6794 127.8655 117.0883 114.9937 111.0979 108.2698 104.7701 109.3924 108.8424 114.4103 115.6447 106.0748 108.2676 109.9466 109.6983 106.8062 111.5141 107.3452 107.6471 109.644 110.1724 110.467 120.082 121.5452 118.2026 120.7072 122.8951 116.2744 111.7189 112.1179 109.2239 107.8342 107.4765 108.3058 110.7486 106.4832 105.1047 112.6709 110.8806 110.5993 122.8411 121.4058 115.7506 108.8014 110.5602 108.1264 108.8803 111.4198 109.055 109.9669 111.8873 110.7177 107.6673 108.4604 108.0221 109.6999 111.4918 111.0852 108.3316 107.7793 108.3367 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 13 9 9 9 14 14 15 15 10 10 15 15 10 10 10 14 14 14 14 14 25 25 11 11 25 25 9 9 9 10 10 10 11 11 11 8 8 8 10 10 10 11 11 11 8 8 9 9 11 11 8 8 9 9 10 10 7 7 7 18 18 18 19 19 19 1 1 1 17 17 17 26 26 26 1 1 1 16 16 16 26 26 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 9 9 9 13 13 13 10 10 10 10 14 14 14 14 15 15 15 15 15 15 11 11 11 11 14 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 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 7 20 21 16 17 26 2 7 2 7 4 6 4 6 27 28 29 27 28 29 3 7 3 7 4 5 4 5 12 18 19 12 18 19 12 18 19 1 20 21 1 20 21 1 20 21 2 5 2 5 2 5 3 6 3 6 3 6 22 23 24 22 23 24 22 23 24 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 109.3814 -130.5069 -11.5746 74.3211 -162.8637 -45.4827 170.8239 -13.844 -2.6283 172.7038 -177.0223 2.4019 -3.4509 175.9732 -148.0011 92.4751 -26.8445 38.0476 -81.4761 159.2043 -176.6059 7.3166 0.6082 -175.4693 -179.5691 0.9978 3.1674 -176.2657 55.6692 -66.4822 179.1881 -64.4737 173.3749 59.0451 173.0385 50.8871 -63.4426 177.0894 58.3409 -63.4403 -63.4358 177.8156 56.0344 62.2299 -56.5187 -178.2998 79.6 -95.6604 -41.6036 143.1361 -163.9987 20.741 -75.0055 100.9779 43.8967 -140.12 166.5905 -17.4262 -65.6279 55.5532 175.6049 54.4368 175.6178 -64.3304 171.6071 -67.2119 52.8399 -178.1178 -58.5178 62.0405 62.7343 -177.6657 -57.1074 -61.8376 57.7624 178.3207 -179.7463 60.2527 -60.6905 -58.1462 -178.1471 60.9096 66.5798 -53.4211 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 0 240.19429999999988 AuxInfo=1/0/N:12,16,17,15,8,9,13,11,10,14,7,6,5,3,2,4,1/E:(2,3)/CRV:8.3,9.3,10.3,14.1,15.1,16.1/rA:35SO1O1O1NNCCCC3C3CCC3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s7;s2s5s7;s3s6s7;s8;s1;s4s5s6;s5;s13;s13;s8;s8;s9;s9;s12;s12;s12;s6;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.249438 0.000000 3.210634 4.632118 0.000000 5.815412 4.645809 4.576394 0.000000 4.225217 2.328001 4.061562 2.334897 0.000000 4.112777 4.007625 2.293841 2.284983 2.364549 0.000000 2.742707 2.413707 2.422914 4.111005 2.465314 2.440048 0.000000 4.122261 3.229399 3.202970 4.587696 3.145339 3.164055 1.539424 0.000000 1.806581 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0.81014 0.07361 0.17783 0.13429 1.17418 0.81437 0.73608 0.69385 0.90866 0.91672 0.89141 0.15797 0.16297 0.15573 1.17422 0.81431 0.72646 0.66091 0.91558 0.92370 0.88399 0.20082 0.22316 0.13541 1.17421 0.81431 0.72456 0.68680 0.90378 0.92923 0.89160 0.19101 0.21268 0.16416 0.51458 0.23429 0.51753 0.25073 0.51323 0.20296 0.51242 0.18791 0.51629 0.24804 0.51510 0.23709 0.51391 0.26020 0.48510 0.15127 0.51788 0.22205 0.50922 0.23003 0.51259 0.23228 0.50918 0.23390 0.51385 0.27315 0.51872 0.25593 0.50970 0.24222 0.51353 0.26970 0.51290 0.25089 0.51184 0.26028 -0.1629 -2.0670 1.9955 2.8777 -106.5113 -114.3635 -107.5401 -2.4735 1.8197 -3.8529 2.9603 -4.8919 1.9315 -2.4735 1.8197 -3.8529 -7.3597 18.3040 12.6939 39.3220 -34.2336 3.9715 34.0538 -4.3873 5.7501 15.7567 -4187.7806 -1052.5039 -1023.6702 -90.6821 23.2781 72.1584 3.7150 -52.9978 16.2249 -868.9683 -855.5373 -368.2454 58.5753 -0.4792 1.6224 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 0 240.19429999999988 AuxInfo=1/0/N:12,16,17,15,8,9,13,11,10,14,7,6,5,3,2,4,1/E:(2,3)/CRV:8.3,9.3,10.3,14.1,15.1,16.1/rA:35SO1O1O1NNCCCC3C3CCC3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s7;s2s5s7;s3s6s7;s8;s1;s4s5s6;s5;s13;s13;s8;s8;s9;s9;s12;s12;s12;s6;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.544789 0.000000 3.550100 4.831111 0.000000 5.566750 4.662202 4.633493 0.000000 4.116811 2.320915 4.139688 2.347192 0.000000 4.028574 4.081172 2.311424 2.324227 2.388743 0.000000 2.854124 2.447365 2.458689 4.216352 2.534684 2.496666 0.000000 4.298672 3.182032 3.087999 4.955791 3.395135 3.353974 1.590617 0.000000 1.898382 2.879250 2.902726 5.496206 3.740250 3.687561 1.545871 2.586503 0.000000 3.241818 1.262280 3.756221 3.650174 1.415126 2.825643 1.537874 2.535513 2.516646 0.000000 3.215880 3.747361 1.257446 3.644665 2.885655 1.400878 1.537520 2.478103 2.507776 2.585223 0.000000 4.916536 3.173449 4.495519 6.116260 4.213533 4.774297 2.651211 1.541567 3.109762 3.133989 3.907000 0.000000 1.925109 3.337169 5.332174 6.507682 4.685115 5.443966 3.931030 5.215219 2.948447 3.712165 4.775486 5.336067 0.000000 4.489305 3.629306 3.639334 1.257355 1.414150 1.406442 2.961195 3.802571 4.254001 2.502038 2.521758 4.981373 5.491400 0.000000 5.159507 2.768320 5.618429 2.776252 1.483763 3.735864 3.895676 4.610552 4.958251 2.493852 4.367052 5.122547 5.278120 2.466901 0.000000 2.858132 4.312636 6.093456 7.911635 5.984088 6.631996 4.783361 5.807374 3.478330 4.826258 5.737689 5.648791 1.537906 6.822982 6.617001 0.000000 2.784506 4.327503 6.228007 6.775023 5.274799 6.058018 5.070303 6.493614 4.279028 4.640633 5.657039 6.742568 1.538435 5.961733 5.634098 2.560431 0.000000 4.557433 4.175272 2.695013 5.542092 4.273557 3.639406 2.174813 1.106738 2.829617 3.465455 2.566349 2.182970 5.719941 4.415914 5.589250 6.172418 7.022954 0.000000 5.058262 3.520496 3.451599 4.406103 3.155168 3.146061 2.205437 1.108423 3.527940 2.741617 2.710717 2.181039 5.984904 3.408227 4.274033 6.731254 7.146539 1.778441 0.000000 2.461989 3.926488 2.613176 6.136636 4.611838 4.069141 2.178388 2.802586 1.100726 3.474550 2.710672 3.393026 3.737662 4.908375 5.924448 3.976318 5.046274 2.600309 3.809978 0.000000 2.465409 2.593712 3.950002 6.145998 4.111253 4.562840 2.184224 2.852314 1.099487 2.725616 3.471137 2.791108 2.744092 4.908043 5.116636 2.986365 4.239722 3.260576 3.841149 1.807438 0.000000 4.672083 3.519511 4.670096 6.879040 4.896310 5.339563 2.975846 2.203270 2.854373 3.635824 4.268692 1.103874 4.990826 5.679866 5.843940 5.022630 6.486940 2.512128 3.107664 2.974105 2.322524 0.000000 5.008815 2.507935 5.115434 5.951539 3.856874 4.971953 2.905184 2.207580 3.419526 2.810168 4.307578 1.102989 5.096889 4.875177 4.491947 5.507416 6.424756 3.113810 2.595804 3.988919 2.922543 1.783511 0.000000 5.979653 4.150511 5.137685 6.713479 4.991323 5.445057 3.585593 2.172415 4.136007 4.080285 4.649614 1.105058 6.433517 5.661957 5.831604 6.680461 7.845682 2.538228 2.460954 4.263305 3.850391 1.781113 1.789805 0.000000 4.694943 5.099937 2.515589 2.499657 3.297163 1.025434 3.426104 4.168329 4.505004 3.848032 2.078999 5.653872 6.243831 2.061145 4.521156 7.428717 6.746527 4.264843 3.893195 4.730380 5.455663 6.207676 5.930264 6.246472 0.000000 2.456064 2.387021 5.411526 6.068353 4.032071 5.216806 3.573870 4.740287 2.905244 3.025147 4.646991 4.719395 1.103919 5.053552 4.471853 2.189522 2.186425 5.423120 5.419856 3.881255 2.504719 4.511242 4.298376 5.804659 6.117130 0.000000 6.087041 3.754102 6.058284 2.457501 2.112335 3.967307 4.581454 5.101766 5.810850 3.339570 4.834447 5.701506 6.347514 2.593186 1.099484 7.694394 6.668939 6.036365 4.541207 6.703046 6.040998 6.541243 5.119788 6.265825 4.593833 5.563170 0.000000 5.084158 3.186622 6.036404 3.079878 2.137563 4.164366 4.440734 5.408553 5.281206 3.037109 4.827991 5.933444 5.039505 2.925462 1.103463 6.468662 5.097505 6.346926 5.199234 6.289858 5.453708 6.532941 5.292511 6.736088 4.875098 4.321324 1.792117 0.000000 5.404022 2.371958 6.110472 3.803172 2.103333 4.479381 4.055327 4.567072 5.004239 2.567511 4.860067 4.739703 5.230792 3.348110 1.099004 6.424637 5.724508 5.633757 4.300797 6.009702 4.927823 5.446403 3.928788 5.413584 5.357048 4.274825 1.816381 1.793678 0.000000 3.850030 4.696285 7.115998 8.565172 6.552421 7.484035 5.604165 6.555654 4.409142 5.427549 6.666535 6.211480 2.180829 7.521248 6.978218 1.107828 2.835669 7.016699 7.440931 4.980046 3.761349 5.590759 5.917788 7.211389 8.322353 2.543384 8.075104 6.770307 6.662069 0.000000 3.048071 4.169081 5.789077 7.998991 5.973381 6.541931 4.421717 5.198837 3.041037 4.674393 5.497461 4.886722 2.202955 6.830434 6.721241 1.104949 3.527140 5.491172 6.196239 3.398358 2.358886 4.132449 4.857157 5.858582 7.368534 2.545146 7.768707 6.753355 6.454275 1.786391 0.000000 3.062667 5.253416 6.293660 8.459660 6.708384 7.056621 5.384606 6.467165 3.977225 5.605811 6.124888 6.443047 2.187979 7.390282 7.430255 1.104609 2.801489 6.687565 7.423132 4.258296 3.698154 5.761994 6.425955 7.461971 7.752822 3.107085 8.490070 7.223656 7.344895 1.795111 1.787821 0.000000 3.791757 4.757066 7.247586 7.541255 5.940799 6.996630 5.885838 7.218143 5.094507 5.300687 6.618320 7.279274 2.176709 6.768539 6.083986 2.794485 1.106279 7.819225 7.866567 5.896774 4.858106 6.993927 6.841982 8.364774 7.729284 2.566292 7.134210 5.491997 6.030603 2.617507 3.821995 3.119091 0.000000 2.962545 4.162533 6.063012 5.954528 4.678524 5.527030 4.943724 6.438746 4.470095 4.326255 5.374993 6.847056 2.197670 5.277683 4.925538 3.523054 1.103895 7.034117 6.942660 5.319408 4.586328 6.765270 6.480495 7.940796 6.171417 2.508498 5.901068 4.263533 5.163602 3.832984 4.377473 3.827465 1.791821 0.000000 2.961512 5.251342 6.382101 7.341969 6.038233 6.462956 5.614013 7.072938 4.681725 5.416578 6.005211 7.420738 2.194139 6.545015 6.525941 2.837433 1.105991 7.463393 7.777198 5.262941 4.773779 7.085408 7.228906 8.522220 7.038409 3.107953 7.524609 5.976365 6.710136 3.230557 3.841098 2.628296 1.787257 1.791645 0.000000 0.5306153 0.3197267 0.2919333 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= 208 208 208 208 208 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 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= 50496 LenC2= 9347 LenP2D= 29858. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 2.43D-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= 207 207 207 208 209 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1161.65296475748 -1161.77739211313 -0.124427355654 -1161.96955105773 -0.192158944598 -1160.86243870492 1.107112352805 -1162.10423287407 -1.241794169147 -1162.16941555661 -0.065182682536 -1162.18575186659 -0.016336309981 -1162.18645817626 -0.000706309668 -1162.18648645947 -0.000028283213 -1162.18649014039 -0.000003680917 -1162.18653739752 -0.000047257135 -1162.18653737511 0.000000022409 -1162.18653754700 -0.000000171893 -1162.18653768287 -0.000000135871 -1162.18653771945 -0.000000036574 -1162.18653772012 -0.000000000674 -1162.18653772017 -0.000000000049 -1162.18653772022 -0.000000000051 -1162.18653772 18 1.158648528826e+03 -5.666534378676e+03 1.877424125619e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754599. IVT= 159004 IEndB= 159004 NGot= 4160749568 MDV= 3895964050 LenX= 3895964050 LenY= 3895917813 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. -6.41068009e-02 -8.13212135e-01 7.85102716e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 16 8 8 8 7 7 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 1 1 1 1 0.016529270 0.020039155 -0.034439773 -0.001987955 -0.029121779 -0.016006015 -0.018730149 0.027987437 0.016966692 0.030913350 0.007847688 -0.011224949 0.005003326 -0.007229067 0.002505090 -0.000316428 0.007786622 0.002583943 -0.015144512 0.000388673 -0.006206323 0.006598026 -0.003210360 0.007190347 0.006265777 -0.005239969 0.014035954 -0.001911416 0.029217067 0.014344276 0.007645039 -0.022457331 -0.007199584 0.006111361 -0.015245386 0.016142240 -0.024091985 -0.002418297 0.005791435 -0.020210755 -0.008415703 0.006611328 0.008025116 -0.001412294 -0.010433813 -0.012873698 -0.000643528 0.006340099 -0.000461468 0.000687435 -0.005986491 -0.004794241 0.005058777 0.001323256 0.006334332 0.003143578 -0.001178084 -0.000159186 0.004836408 0.004573872 0.004872978 -0.006356939 0.000668995 -0.005605191 -0.001456398 -0.002791346 0.000326805 -0.002489263 -0.006153886 0.002360804 -0.002852933 0.006328646 0.004326954 0.006970584 -0.000529906 0.000944961 -0.008110057 0.000771944 0.003658971 0.002999673 0.001496321 0.002523258 -0.002412520 -0.008136959 -0.004722871 -0.002396840 0.001719450 -0.007859877 -0.001396200 -0.000008281 0.004297946 -0.001330075 0.005652228 0.003641975 0.004743707 -0.001247842 -0.005689682 -0.002184141 0.002157569 0.002896286 -0.001579320 -0.005433980 0.001282875 0.006251593 -0.000226450 0.034439773 0.010229078 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1162.21436893885 -1162.21442556772 -0.000056628872 -1162.21442514278 0.000000424943 -1162.21439983511 0.000025307671 -1162.21439848397 0.000001351139 -1162.21440059819 -0.000002114219 -1162.21440071977 -0.000000121586 -1162.21440073617 -0.000000016397 -1162.21440073786 -0.000000001688 -1162.21440073809 -0.000000000227 -1162.21440073806 0.000000000026 -1162.21440074 11 1.157481820180e+03 -5.639206586240e+03 1.864444642764e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754599. IVT= 159004 IEndB= 159004 NGot= 4160749568 MDV= 3895964050 LenX= 3895964050 LenY= 3895917813 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. (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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.071165 -18.774818 -18.774717 -18.772709 -14.080808 -14.071991 -10.068630 -10.039835 -10.039550 -9.963498 -9.942504 -9.933923 -9.931255 -9.929569 -9.898098 -9.890623 -9.889471 -7.671876 -5.695228 -5.690454 -5.681071 -1.013449 -0.985891 -0.983481 -0.898746 -0.869183 -0.779350 -0.735980 -0.691814 -0.679834 -0.662041 -0.624843 -0.621483 -0.605665 -0.579250 -0.561981 -0.535478 -0.506321 -0.498132 -0.462550 -0.442324 -0.428231 -0.417468 -0.413501 -0.409726 -0.403804 -0.396497 -0.393289 -0.387764 -0.381145 -0.369070 -0.365199 -0.361491 -0.349634 -0.346422 -0.342354 -0.333259 -0.327537 -0.317717 -0.310304 -0.305696 -0.293823 -0.266441 -0.264824 -0.261179 -0.256041 -0.246714 -0.225633 -0.190090 -0.096908 -0.062070 -0.009106 0.004972 0.015317 0.047407 0.069259 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5.135465 5.206215 5.331024 13.887879 13.845478 13.866768 29.741185 57.397604 57.404577 57.399629 57.411770 57.392557 57.409238 57.401892 57.395016 57.377337 57.382125 57.389938 80.074361 80.074222 105.845391 105.841750 105.840147 495.243800 1.157481820180D+03 PT3520.500S 2017-05-12T12:20:10.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 S O O O N N 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 H H H H 0.237907 -0.172319 -0.172857 -0.217921 -0.171493 -0.361577 0.085012 -0.430986 -0.814665 0.197200 0.139220 -0.722138 -0.356295 0.184254 -0.611933 -0.658564 -0.692352 0.251130 0.231737 0.283810 0.299670 0.235668 0.247815 0.225890 0.363627 0.260069 0.260749 0.255131 0.256919 0.213003 0.225355 0.248082 0.216770 0.236202 0.227878 0.00000 -14.07199 -10.06863 -10.03984 -10.03955 -9.96350 -9.94250 -9.93392 -9.93125 -9.92957 -9.89810 -9.89062 -9.88947 -7.67188 -5.69523 -5.69045 -5.68107 -1.01345 -0.98589 -0.98348 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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 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 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 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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|34 H 1S|2S|35 H 1S|2S 0.74106 1.22732 0.97819 1.00798 1.06820 0.89022 1.80191 1.79554 1.79717 0.21079 0.21215 0.21135 0.73816 0.65263 0.68051 0.73419 0.56118 0.54982 1.13252 0.85913 0.97117 0.87703 1.10144 1.03804 1.23744 0.34583 0.27233 0.41431 1.13254 0.85912 0.97675 0.85986 1.15230 1.14361 1.07596 0.39313 0.30843 0.30772 1.13254 0.85916 0.97670 0.85504 1.03543 1.22884 1.11113 0.29591 0.41048 0.32904 1.15923 0.83097 0.82821 0.71085 1.04646 1.00611 1.02745 0.20777 0.17386 0.19908 1.15917 0.83104 0.83259 0.71873 1.07191 1.02710 1.02864 0.28106 0.25249 0.16039 1.17435 0.81382 0.72597 0.55876 0.88478 0.85110 0.85894 -0.00988 -0.01206 0.03518 1.17433 0.81413 0.72451 0.65316 0.89525 0.88046 0.86384 0.16615 0.09049 0.13631 1.17432 0.81415 0.70947 0.85775 0.83549 0.92261 0.88331 0.11264 0.23303 0.23870 1.17457 0.81391 0.78864 0.29919 0.78290 0.82524 0.85625 0.04955 0.09701 0.07375 1.17456 0.81392 0.79176 0.25969 0.78516 0.88981 0.79634 0.12639 0.12114 0.08243 1.17422 0.81435 0.72234 0.70448 0.91671 0.86650 0.93143 0.20339 0.14346 0.22766 1.17445 0.81412 0.71841 0.71280 0.86901 0.85011 0.84625 0.13911 0.15369 0.07198 1.17445 0.81442 0.79514 0.13571 0.83014 0.83733 0.83621 0.10922 0.17951 0.09622 1.17424 0.81437 0.73659 0.70151 0.97313 0.90304 0.81607 0.19876 0.16431 0.11141 1.17427 0.81433 0.72669 0.66728 0.87710 0.91971 0.90392 0.14204 0.20886 0.19163 1.17425 0.81434 0.72428 0.69014 0.92185 0.91601 0.86858 0.21291 0.20609 0.13467 0.50998 0.23775 0.51299 0.27013 0.50694 0.20311 0.50825 0.20488 0.51183 0.26439 0.50822 0.23795 0.50927 0.26929 0.48020 0.15328 0.51014 0.18994 0.50655 0.23263 0.50858 0.23826 0.50601 0.23373 0.50851 0.28118 0.51172 0.26720 0.50819 0.26538 0.50845 0.27670 0.50937 0.25845 0.50818 0.26950 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 O O O N N 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 H H H H 0.141645 -0.249245 -0.209431 -0.234257 -0.189993 -0.363136 0.119037 -0.398615 -0.781463 0.238985 0.158799 -0.704534 -0.349924 0.191648 -0.593420 -0.625832 -0.663121 0.252266 0.216876 0.289945 0.286870 0.223778 0.253823 0.221445 0.366519 0.299918 0.260827 0.253157 0.260267 0.210307 0.221074 0.226428 0.214855 0.232181 0.222320 0.00000 -4.39865644e-02 -1.20608180e+00 6.04197105e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1118 -3.0656 0.1536 3.0714 -109.2550 -116.9931 -108.6778 -1.0143 6.4032 -3.8768 2.3869 -5.3511 2.9642 -1.0143 6.4032 -3.8768 45.1593 -30.8747 -44.0505 45.9381 -28.8559 0.2749 17.7649 -42.0011 -24.9401 13.5254 -3301.6585 -1151.4149 -1579.4037 -58.9289 90.0256 -12.6438 -10.3613 -32.1844 8.5131 -714.9875 -834.0782 -494.0646 55.5065 -3.6142 -58.4993 0 -1162.2144007 8.123E-9 7.175E-5 1.7746261,-3.9784055,2.2037794,-0.754123,4.760625,-2.8822871 C01 [X(C11H18N2O3S1)] -0.0439866 -1.2060818 0.0604197 @ -0.000025061 0.000015468 0.000010319 0.000051350 -0.000045920 0.000045885 0.000067853 -0.000062115 0.000011299 -0.000123808 0.000109728 -0.000072461 -0.000058166 -0.000006382 -0.000042441 0.000007229 0.000035355 0.000026450 0.000189064 0.000097369 0.000114778 0.000044774 -0.000068324 0.000103351 0.000030435 -0.000001223 -0.000006865 -0.000148527 0.000050431 -0.000157277 -0.000259285 0.000064310 -0.000102298 -0.000087137 0.000080563 -0.000102891 0.000030042 0.000055838 0.000069383 0.000349007 -0.000178821 0.000203675 -0.000056704 0.000046820 0.000034373 0.000063310 0.000037540 -0.000068173 -0.000014804 -0.000035395 0.000056513 -0.000022395 0.000006620 -0.000025056 0.000004113 -0.000007551 -0.000036384 -0.000017599 -0.000012157 -0.000012443 -0.000055993 -0.000037740 0.000034133 0.000025910 -0.000021382 0.000038759 0.000036746 -0.000002444 -0.000030554 0.000021612 -0.000042652 0.000029757 -0.000000684 0.000023752 -0.000011994 -0.000024589 -0.000007471 -0.000024995 0.000017208 0.000015537 -0.000005191 -0.000002012 -0.000012310 -0.000007091 0.000018402 -0.000016277 -0.000016512 -0.000024280 -0.000035347 -0.000008051 -0.000001255 -0.000025531 0.000007644 -0.000017632 -0.000002211 0.000002394 -0.000025419 -0.000019265 -0.000037449 0.000008342 0.000004612 -0.000010232 -0.000000048 -0.000003424 -0.000010355 240.19429999999988 AuxInfo=1/0/N:12,16,17,15,8,9,13,11,10,14,7,6,5,3,2,4,1/E:(2,3)/CRV:8.3,9.3,10.3,14.1,15.1,16.1/rA:35SO1O1O1NNCCCC3C3CCC3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s7;s2s5s7;s3s6s7;s8;s1;s4s5s6;s5;s13;s13;s8;s8;s9;s9;s12;s12;s12;s6;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000048777 EM64L-G09RevD.01 12-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C11H18N2O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 240.19429999999988 0 1 AuxInfo=1/0/N:12,16,17,15,8,9,13,11,10,14,7,6,5,3,2,4,1/E:(2,3)/CRV:8.3,9.3,10.3,14.1,15.1,16.1/rA:35SO1O1O1NNCCCC3C3CCC3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s7;s2s5s7;s3s6s7;s8;s1;s4s5s6;s5;s13;s13;s8;s8;s9;s9;s12;s12;s12;s6;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16308.inp" -scrdir="/scratch/" chk=000048777-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 000048777 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 16 16 16 14 14 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 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 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 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| 0.000329 0.000111 0.103461 0.029257 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.400409e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1455.0657413384 214 492 214 69 69 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 0 240.19429999999988 AuxInfo=1/0/N:12,16,17,15,8,9,13,11,10,14,7,6,5,3,2,4,1/E:(2,3)/CRV:8.3,9.3,10.3,14.1,15.1,16.1/rA:35SO1O1O1NNCCCC3C3CCC3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s7;s2s5s7;s3s6s7;s8;s1;s4s5s6;s5;s13;s13;s8;s8;s9;s9;s12;s12;s12;s6;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.544789 0.000000 3.550100 4.831111 0.000000 5.566750 4.662202 4.633493 0.000000 4.116811 2.320915 4.139689 2.347192 0.000000 4.028574 4.081171 2.311424 2.324226 2.388742 0.000000 2.854124 2.447365 2.458689 4.216352 2.534684 2.496666 0.000000 4.298672 3.182032 3.087999 4.955791 3.395135 3.353974 1.590617 0.000000 1.898382 2.879249 2.902727 5.496205 3.740250 3.687561 1.545871 2.586502 0.000000 3.241818 1.262280 3.756222 3.650173 1.415126 2.825643 1.537874 2.535513 2.516646 0.000000 3.215879 3.747360 1.257446 3.644664 2.885655 1.400878 1.537519 2.478103 2.507776 2.585223 0.000000 4.916536 3.173449 4.495519 6.116259 4.213533 4.774296 2.651211 1.541567 3.109761 3.133989 3.906999 0.000000 1.925109 3.337168 5.332174 6.507682 4.685115 5.443966 3.931030 5.215218 2.948446 3.712164 4.775486 5.336066 0.000000 4.489304 3.629306 3.639335 1.257355 1.414149 1.406443 2.961194 3.802571 4.254001 2.502038 2.521758 4.981372 5.491399 0.000000 5.159507 2.768321 5.618429 2.776251 1.483763 3.735864 3.895676 4.610553 4.958251 2.493852 4.367052 5.122547 5.278120 2.466900 0.000000 2.858132 4.312636 6.093457 7.911635 5.984088 6.631996 4.783361 5.807374 3.478330 4.826259 5.737689 5.648790 1.537907 6.822982 6.617002 0.000000 2.784506 4.327503 6.228008 6.775023 5.274799 6.058019 5.070303 6.493614 4.279028 4.640633 5.657039 6.742567 1.538435 5.961732 5.634099 2.560431 0.000000 4.557433 4.175272 2.695014 5.542092 4.273557 3.639407 2.174813 1.106737 2.829618 3.465456 2.566349 2.182970 5.719941 4.415914 5.589251 6.172419 7.022955 0.000000 5.058262 3.520496 3.451599 4.406103 3.155168 3.146060 2.205438 1.108424 3.527940 2.741617 2.710717 2.181039 5.984904 3.408227 4.274034 6.731254 7.146539 1.778441 0.000000 2.461989 3.926487 2.613176 6.136635 4.611838 4.069141 2.178387 2.802586 1.100726 3.474550 2.710672 3.393025 3.737662 4.908375 5.924448 3.976318 5.046274 2.600309 3.809978 0.000000 2.465409 2.593712 3.950003 6.145998 4.111254 4.562840 2.184224 2.852313 1.099487 2.725616 3.471137 2.791108 2.744092 4.908043 5.116637 2.986365 4.239723 3.260576 3.841149 1.807438 0.000000 4.672082 3.519511 4.670096 6.879040 4.896310 5.339563 2.975846 2.203270 2.854372 3.635824 4.268692 1.103874 4.990825 5.679866 5.843941 5.022630 6.486939 2.512128 3.107665 2.974105 2.322524 0.000000 5.008816 2.507936 5.115435 5.951539 3.856875 4.971953 2.905185 2.207581 3.419527 2.810168 4.307578 1.102989 5.096889 4.875177 4.491948 5.507417 6.424757 3.113810 2.595805 3.988920 2.922543 1.783512 0.000000 5.979653 4.150511 5.137685 6.713479 4.991324 5.445057 3.585594 2.172416 4.136008 4.080286 4.649614 1.105059 6.433517 5.661957 5.831605 6.680462 7.845682 2.538228 2.460955 4.263306 3.850392 1.781114 1.789805 0.000000 4.694943 5.099937 2.515589 2.499657 3.297163 1.025434 3.426104 4.168329 4.505005 3.848032 2.079000 5.653872 6.243831 2.061146 4.521156 7.428717 6.746527 4.264843 3.893195 4.730380 5.455663 6.207677 5.930265 6.246473 0.000000 2.456064 2.387021 5.411527 6.068353 4.032072 5.216806 3.573870 4.740288 2.905244 3.025147 4.646991 4.719394 1.103918 5.053552 4.471854 2.189521 2.186425 5.423121 5.419856 3.881255 2.504719 4.511242 4.298377 5.804659 6.117131 0.000000 6.087040 3.754101 6.058283 2.457501 2.112334 3.967306 4.581453 5.101766 5.810849 3.339569 4.834446 5.701505 6.347513 2.593185 1.099483 7.694394 6.668938 6.036364 4.541206 6.703046 6.040997 6.541242 5.119788 6.265825 4.593832 5.563170 0.000000 5.084158 3.186622 6.036404 3.079878 2.137563 4.164365 4.440734 5.408553 5.281206 3.037109 4.827990 5.933444 5.039505 2.925462 1.103464 6.468662 5.097504 6.346927 5.199235 6.289858 5.453708 6.532941 5.292512 6.736089 4.875098 4.321325 1.792118 0.000000 5.404022 2.371958 6.110472 3.803171 2.103332 4.479380 4.055326 4.567072 5.004238 2.567510 4.860066 4.739702 5.230792 3.348109 1.099004 6.424637 5.724508 5.633757 4.300796 6.009702 4.927823 5.446403 3.928788 5.413584 5.357048 4.274826 1.816380 1.793679 0.000000 3.850030 4.696284 7.115998 8.565171 6.552421 7.484035 5.604165 6.555653 4.409141 5.427548 6.666534 6.211479 2.180828 7.521246 6.978218 1.107827 2.835668 7.016699 7.440931 4.980046 3.761349 5.590758 5.917788 7.211389 8.322352 2.543383 8.075103 6.770307 6.662069 0.000000 3.048071 4.169081 5.789078 7.998991 5.973381 6.541931 4.421717 5.198837 3.041038 4.674393 5.497461 4.886722 2.202955 6.830434 6.721242 1.104949 3.527139 5.491172 6.196239 3.398359 2.358886 4.132450 4.857158 5.858583 7.368534 2.545146 7.768706 6.753355 6.454275 1.786391 0.000000 3.062667 5.253416 6.293661 8.459661 6.708384 7.056622 5.384606 6.467165 3.977226 5.605811 6.124889 6.443047 2.187980 7.390282 7.430256 1.104609 2.801489 6.687565 7.423133 4.258296 3.698155 5.761994 6.425956 7.461972 7.752822 3.107085 8.490070 7.223656 7.344895 1.795110 1.787820 0.000000 3.791758 4.757066 7.247587 7.541256 5.940800 6.996631 5.885839 7.218143 5.094508 5.300687 6.618320 7.279274 2.176710 6.768539 6.083987 2.794485 1.106279 7.819226 7.866568 5.896775 4.858107 6.993927 6.841983 8.364775 7.729284 2.566292 7.134211 5.491997 6.030603 2.617507 3.821995 3.119091 0.000000 2.962545 4.162533 6.063012 5.954528 4.678524 5.527030 4.943723 6.438745 4.470094 4.326255 5.374993 6.847056 2.197670 5.277683 4.925538 3.523054 1.103895 7.034117 6.942660 5.319408 4.586328 6.765270 6.480495 7.940796 6.171417 2.508498 5.901067 4.263532 5.163602 3.832983 4.377473 3.827466 1.791821 0.000000 2.961512 5.251342 6.382101 7.341969 6.038233 6.462956 5.614013 7.072937 4.681725 5.416578 6.005211 7.420738 2.194139 6.545014 6.525941 2.837433 1.105991 7.463393 7.777198 5.262941 4.773779 7.085407 7.228907 8.522220 7.038409 3.107953 7.524609 5.976364 6.710136 3.230557 3.841098 2.628297 1.787256 1.791645 0.000000 C11H18N2O3S 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 0 240.19429999999988 AuxInfo=1/0/N:12,16,17,15,8,9,13,11,10,14,7,6,5,3,2,4,1/E:(2,3)/CRV:8.3,9.3,10.3,14.1,15.1,16.1/rA:35SO1O1O1NNCCCC3C3CCC3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s7;s2s5s7;s3s6s7;s8;s1;s4s5s6;s5;s13;s13;s8;s8;s9;s9;s12;s12;s12;s6;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5306154 0.3197267 0.2919333 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= 50496 LenC2= 9347 LenP2D= 29858. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 2.43D-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= 208 209 209 209 209 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1161.68355437284 -1161.78742035960 -0.103865986760 -1161.99805169348 -0.210631333877 -1160.71711492386 1.280936769618 -1162.11456612240 -1.397451198538 -1162.18416568501 -0.069599562614 -1162.21211136136 -0.027945676355 -1162.21403133407 -0.001919972709 -1162.21410562247 -0.000074288394 -1162.21410997293 -0.000004350460 -1162.21429968602 -0.000189713092 -1162.21429974528 -0.000000059258 -1162.21429974803 -0.000000002753 -1162.21430056799 -0.000000819960 -1162.21430065319 -0.000000085198 -1162.21430065419 -0.000000000998 -1162.21430065470 -0.000000000519 -1162.21430065480 -0.000000000094 -1162.21430065480 -0.000000000003 -1162.21430065 19 1.157482276250e+03 -5.639207810625e+03 1.864445492381e+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= 1.00D-14 1.00D-09 XBig12= 2.39D+02 6.20D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.00D-14 1.00D-09 XBig12= 1.10D+02 2.19D+00. 105 vectors produced by pass 2 Test12= 1.00D-14 1.00D-09 XBig12= 2.34D-01 5.68D-02. 105 vectors produced by pass 3 Test12= 1.00D-14 1.00D-09 XBig12= 2.20D-04 1.28D-03. 66 vectors produced by pass 4 Test12= 1.00D-14 1.00D-09 XBig12= 3.41D-08 1.56D-05. 5 vectors produced by pass 5 Test12= 1.00D-14 1.00D-09 XBig12= 2.31D-12 1.31D-07. 3 vectors produced by pass 6 Test12= 1.00D-14 1.00D-09 XBig12= 7.63D-16 2.60D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 494 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 159.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 175.345 -5.393 160.423 -10.999 -2.612 142.385 291.449 -30.533 286.689 -39.351 -18.376 278.619 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2661.800S 2017-05-12T20:36:07.000+02:00 -88.07110 -18.77482 -18.77472 -18.77271 -14.08081 -14.07200 -10.06864 -10.03984 -10.03955 -9.96350 -9.94251 -9.93391 -9.93124 -9.92957 -9.89810 -9.89061 -9.88945 -7.67182 -5.69517 -5.69040 -5.68101 -1.01346 -0.98589 -0.98348 -0.89876 -0.86918 -0.77935 -0.73596 -0.69181 -0.67984 -0.66203 -0.62484 -0.62147 -0.60566 -0.57924 -0.56199 -0.53548 -0.50631 -0.49814 -0.46255 -0.44232 -0.42823 -0.41747 -0.41350 -0.40973 -0.40381 -0.39649 -0.39329 -0.38776 -0.38114 -0.36907 -0.36519 -0.36149 -0.34963 -0.34642 -0.34234 -0.33326 -0.32754 -0.31772 -0.31029 -0.30569 -0.29381 -0.26645 -0.26483 -0.26117 -0.25604 -0.24671 -0.22564 -0.19003 -0.09691 -0.06207 -0.00910 0.00498 0.01533 0.04738 0.06926 0.07091 0.08506 0.09304 0.10540 0.10755 0.11376 0.11667 0.12449 0.12998 0.13325 0.13615 0.14096 0.14711 0.15078 0.15633 0.16208 0.16748 0.17126 0.17329 0.17903 0.18355 0.18854 0.18977 0.20480 0.20749 0.21016 0.22158 0.22733 0.23648 0.24378 0.25397 0.25811 0.26945 0.27424 0.27870 0.28709 0.29231 0.30591 0.30869 0.31417 0.32803 0.33563 0.33854 0.34832 0.35666 0.36559 0.37035 0.37282 0.38770 0.40048 0.41702 0.42043 0.43326 0.44160 0.45429 0.46039 0.47645 0.48694 0.49769 0.50872 0.52532 0.53622 0.54365 0.56478 0.57112 0.59796 0.60920 0.63215 0.65809 0.67463 0.70024 0.70937 0.72212 0.73458 0.76631 0.78637 0.79286 0.80254 0.84200 0.85133 0.85590 0.87209 0.88176 0.88789 0.90588 0.91266 0.92731 0.94212 0.95465 0.96872 0.99000 0.99867 1.03570 1.04537 1.06465 1.07389 1.08215 1.09723 1.10274 1.11360 1.12181 1.12566 1.14348 1.15213 1.17282 1.18792 1.22046 1.25253 1.26443 1.30478 1.33526 1.36548 1.41153 1.48207 1.63906 1.71630 1.77364 5.17413 5.20417 5.31485 7.46914 22.32195 22.40242 22.47998 22.49874 22.53603 22.58461 22.59000 22.62891 22.63873 22.65122 22.67521 31.44262 31.47833 41.51307 41.54271 41.57223 191.71252 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 O O O N N 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 H H H H 0.141579 -0.249317 -0.209429 -0.234282 -0.190294 -0.363461 0.118496 -0.398482 -0.781433 0.239470 0.159227 -0.704567 -0.349894 0.191997 -0.593296 -0.625748 -0.663093 0.252256 0.216864 0.289963 0.286829 0.223783 0.253812 0.221446 0.366538 0.299860 0.260791 0.253133 0.260226 0.210279 0.221041 0.226402 0.214844 0.232162 0.222299 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 S O O O N N C C C C C C C C C C C 0.141579 -0.249317 -0.209429 -0.234282 -0.190294 0.003076 0.118496 0.070639 -0.204641 0.239470 0.159227 -0.005525 -0.050034 0.191997 0.180853 0.031974 0.006212 0.00000 -1.10214369e-01 1.87674794e-01 1.18853508e+00 1.75345408e+02 -5.39341724e+00 1.60423423e+02 -1.09990557e+01 -2.61201843e+00 1.42385054e+02 -72.6440 -6.8854 -4.4849 -0.0016 0.0004 0.0018 7.2429 27.5656 34.7172 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 -72.6200 27.4459 34.6457 49.6264 59.3414 80.1770 86.2061 122.0412 134.9173 156.8157 180.8335 192.0306 204.1929 234.5698 243.3371 265.0747 276.6179 291.5245 326.3067 333.9553 341.7185 366.2637 377.7941 408.4239 425.9960 450.3603 472.8739 572.3872 575.9810 651.1646 660.5845 680.0935 701.2138 707.4152 714.6792 775.5125 776.6384 821.4482 881.9939 882.7947 925.8654 943.6179 948.7653 984.9439 1009.9922 1051.7589 1059.5212 1063.9751 1104.4170 1128.0380 1135.2632 1160.8503 1168.2394 1170.2225 1221.4025 1245.9039 1256.5424 1264.2400 1298.7363 1324.8513 1329.8497 1334.2414 1361.6242 1379.1886 1380.2960 1395.2665 1397.5560 1415.2069 1427.0614 1459.3722 1462.3089 1464.2975 1467.7261 1472.9409 1473.1873 1480.5685 1489.1215 1490.1914 1583.2742 1645.6543 1656.4385 2971.0011 2978.3363 2981.5053 2993.9791 3017.8916 3041.4637 3042.1187 3056.4490 3062.5042 3072.3103 3084.2107 3085.0820 3092.0549 3100.4185 3114.8718 3137.5018 3153.6413 3518.4963 1.0407 5.9281 3.1776 3.5766 4.3661 2.3734 4.2260 5.2123 3.7878 8.3410 3.0507 2.4161 1.0526 1.5600 1.3811 2.5407 2.2350 3.8991 3.0214 2.9868 3.3501 6.8653 6.3681 2.9098 6.3737 6.1413 5.0711 6.9720 3.6979 2.9308 4.0578 4.8097 6.2594 6.7937 5.3607 1.4812 1.6418 1.9257 2.7377 3.3737 1.1820 2.9436 1.3657 1.9570 1.8694 2.5883 2.1918 1.7050 1.9421 1.3465 2.4679 1.9472 2.3375 4.2433 1.6454 1.3373 1.9143 1.3029 1.4810 1.7330 1.3539 2.3474 4.5352 1.2440 1.8648 1.2064 1.1992 1.0965 1.2327 1.0466 1.0481 1.0985 1.0949 1.0437 1.0469 1.0482 1.0520 1.0680 9.9164 6.3311 7.9349 1.0364 1.0357 1.0598 1.0367 1.0357 1.0879 1.1015 1.0573 1.0977 1.0985 1.0990 1.1002 1.0991 1.1004 1.0982 1.1073 1.1037 1.0767 0.0032 0.0026 0.0022 0.0052 0.0091 0.0090 0.0185 0.0457 0.0406 0.1208 0.0588 0.0525 0.0259 0.0506 0.0482 0.1052 0.1008 0.1952 0.1895 0.1963 0.2305 0.5426 0.5355 0.2860 0.6815 0.7339 0.6681 1.3458 0.7228 0.7322 1.0433 1.3107 1.8134 2.0031 1.6132 0.5249 0.5835 0.7656 1.2548 1.5491 0.5970 1.5442 0.7243 1.1186 1.1235 1.6869 1.4497 1.1372 1.3957 1.0095 1.8740 1.5460 1.8796 3.4237 1.4462 1.2231 1.7808 1.2269 1.4718 1.7922 1.4107 2.4621 4.9540 1.3942 2.0932 1.3837 1.3800 1.2939 1.4791 1.3133 1.3205 1.3877 1.3897 1.3342 1.3387 1.3537 1.3745 1.3974 14.6459 10.1020 12.8274 5.3897 5.4128 5.5505 5.4752 5.5578 5.9296 6.0059 5.8196 6.0659 6.1089 6.1591 6.1695 6.1912 6.2322 6.2779 6.4222 6.4674 7.8536 0.0245 0.4342 0.4726 0.9264 0.4664 0.6227 1.7361 0.3969 0.4202 11.1793 3.1288 0.5311 0.0926 0.8670 0.2428 0.1020 3.2388 4.2384 0.3092 2.7393 0.9531 26.0306 32.9068 2.6872 6.3680 5.1865 20.9212 4.3566 6.7727 14.4351 3.9167 2.2590 3.8757 0.5211 11.7702 44.9046 81.2185 5.1653 1.1644 4.1176 2.6529 4.4655 0.1396 10.6030 18.3460 7.6002 53.9701 9.6170 18.5563 6.4243 1.8545 31.9911 11.3969 30.0740 11.9775 6.4703 31.6071 4.1462 39.1095 77.8982 0.2997 185.7019 159.5739 22.9267 7.2549 16.5291 32.7963 23.1007 123.2006 5.5957 1.7880 15.3826 18.9019 20.2586 2.6858 9.8556 14.0758 14.1629 343.4506 349.0710 233.7052 32.0123 34.8292 20.0343 22.4220 19.0183 0.6002 5.6936 10.4967 17.8781 34.5328 33.4408 19.8883 40.2427 24.1301 11.4480 0.8960 0.4319 67.6293 16 8 8 8 7 7 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 1 1 1 1 0.00 0.00 0.00 0.00 0.02 0.01 0.00 0.00 0.00 -0.02 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.03 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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