Gaussian 09 GINC-KIMIK2080 CBGUSER 000081296 EM64L-G09RevD.01 11-Jun-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 266.27459999999985 0 1 AuxInfo=1/0/N:15,16,18,11,12,13,14,9,10,7,8,6,17,5,4,3,1,2/E:(1,2)(4,5)(17,18)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,13.3,15.1/rA:37SSOO1NCC3C3C3C3CCC3C3CCC3CHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s2;s6;s3s7;s7;s8;s1;s2;s9;s10s13;s11;s12;s3s4s5;s5;s6;s9;s11;s11;s12;s12;s10;s13;s14;s15;s15;s15;s16;s16;s16;s5;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18444.inp" -scrdir="/scratch/" chk=000081296.chk nprocshared=4 mem=3GB #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 000081296 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 32 32 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R36 R37 1 1 2 2 3 3 4 5 5 5 6 6 7 7 8 9 9 10 10 11 11 11 12 12 12 13 13 14 15 15 15 16 16 16 18 18 18 6 11 6 12 8 17 17 17 18 34 7 19 8 9 10 13 20 14 25 15 21 22 16 23 24 14 26 27 28 29 30 31 32 33 35 36 37 1.8387 1.8106 1.8387 1.8106 1.3625 1.4077 1.2275 1.3798 1.4444 1.0153 1.5144 1.094 1.3842 1.3846 1.395 1.395 1.086 1.3949 1.0869 1.5169 1.0945 1.0935 1.5168 1.0934 1.0944 1.3947 1.086 1.0861 1.0953 1.0954 1.0951 1.0954 1.0953 1.0951 1.0925 1.0925 1.0927 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 8 17 17 18 1 1 1 2 2 7 6 6 8 3 3 7 7 7 13 8 8 14 1 1 1 15 15 21 2 2 2 16 16 23 9 9 14 10 10 13 11 11 11 28 28 29 12 12 12 31 31 32 3 3 4 5 5 5 35 35 36 1 2 3 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 11 12 17 18 34 34 2 7 19 7 19 19 8 9 9 7 10 10 13 20 20 14 25 25 15 21 22 21 22 22 16 23 24 23 24 24 14 26 26 13 27 27 28 29 30 29 30 30 31 32 33 32 33 33 4 5 5 35 36 37 36 37 37 99.5873 99.5846 114.8887 123.565 118.2088 118.226 109.0569 112.451 105.3389 112.4679 105.3549 111.6928 119.9768 118.498 121.5252 121.5229 119.2385 119.2386 119.2279 122.1509 118.6211 120.0008 121.0353 118.9528 110.563 109.2909 110.145 109.6861 108.5125 108.6119 110.5678 110.1481 109.2841 108.512 109.6399 108.6581 120.0049 120.0082 119.9868 120.0026 120.0062 119.9906 111.5579 111.546 109.9163 108.5469 107.5653 107.5433 111.5421 111.5525 109.898 108.5634 107.5491 107.5717 123.7055 110.6946 125.5997 111.4078 108.1885 108.1604 109.8816 109.8316 109.3199 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 6 6 6 12 12 12 6 6 6 17 17 8 8 18 18 34 34 17 17 17 34 34 34 1 1 2 2 19 19 6 6 9 9 6 6 8 8 3 3 7 7 7 7 20 20 8 8 25 25 1 1 1 21 21 21 22 22 22 2 2 2 23 23 23 24 24 24 9 9 26 26 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 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 6 6 6 11 11 11 6 6 6 12 12 12 8 8 17 17 17 17 17 17 18 18 18 18 18 18 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 14 14 14 14 2 7 19 15 21 22 1 7 19 16 23 24 7 10 4 5 3 4 3 4 35 36 37 35 36 37 8 9 8 9 8 9 3 10 3 10 13 20 13 20 14 25 14 25 14 26 14 26 13 27 13 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 10 27 10 27 174.5355 -59.9984 61.8761 179.9996 -59.1702 60.0769 -174.5405 60.0032 -61.8916 -179.9944 -60.0674 59.2339 120.0142 -60.0002 -0.125 -179.995 -179.9962 0.1367 0.1753 -179.6918 2.2645 123.1487 -118.5394 -177.9071 -57.0229 61.289 118.2224 -61.783 -118.1915 61.8031 0.0313 -179.9741 -0.0191 179.9953 179.9865 0.0009 179.9934 0.0168 -0.0121 -179.9887 -179.9748 -1.199 0.0111 178.7869 0.0113 -179.9314 179.9887 0.046 -0.0117 179.7208 -178.813 0.9196 -60.8707 60.7094 179.9019 178.5344 -59.8854 59.307 60.0276 -178.3922 -59.1998 -60.7036 60.8912 -179.8888 178.3917 -60.0135 59.2065 59.856 -178.5492 -59.3292 0.0005 -179.7321 179.9432 0.2107 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 184 222 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 37 37 37 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= 11935 NPrTT= 58403 LenC2= 10637 LenP2D= 32761. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 5.92D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 184 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00172 0.00248 0.00271 0.00379 0.00535 0.00543 0.00687 0.00860 0.01433 0.01555 0.01639 0.01945 0.02147 0.02158 0.02160 0.02164 0.02189 0.02218 0.02230 0.02257 0.02407 0.04825 0.05176 0.05204 0.05576 0.05581 0.05652 0.05751 0.05778 0.06354 0.06763 0.06899 0.07402 0.07843 0.09661 0.10729 0.11125 0.13476 0.13568 0.14597 0.15802 0.15904 0.16000 0.16000 0.16000 0.16000 0.16001 0.16004 0.16010 0.16016 0.16102 0.16170 0.16231 0.17469 0.20180 0.20431 0.21596 0.21934 0.22041 0.22082 0.22452 0.23140 0.23353 0.24348 0.24898 0.24948 0.25156 0.25296 0.27194 0.27679 0.29266 0.29583 0.30716 0.30883 0.31147 0.34186 0.34197 0.34207 0.34210 0.34229 0.34251 0.34322 0.34352 0.34379 0.34460 0.34502 0.34565 0.34713 0.35149 0.35205 0.35266 0.35282 0.35713 0.39402 0.42492 0.43041 0.45068 0.45711 0.46427 0.46616 0.47894 0.48470 0.49375 0.52860 0.91233 RFO step: Lambda=-4.55749927D-08. 1 2 3 0.00249785 0.00000361 0.00000000 0.00000322 0.00000005 0.00000005 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 R36 R37 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 D73 D74 3.60110 3.59428 3.60480 3.59673 2.70549 2.71277 2.36535 2.59413 2.76958 1.92825 2.85347 2.07896 2.67780 2.68302 2.66700 2.66114 2.06952 2.66315 2.06734 2.90226 2.08591 2.08427 2.90140 2.08408 2.08653 2.67861 2.06985 2.06971 2.08758 2.08730 2.08979 2.08790 2.08693 2.08947 2.08135 2.08886 2.08914 1.72676 1.71347 2.06896 2.13185 2.04790 2.10344 1.81991 1.98247 1.87940 1.96292 1.87276 1.93877 2.11244 2.11899 2.05169 2.05753 2.09208 2.13199 2.11443 2.05914 2.10959 2.07976 2.08982 2.11359 1.89699 1.88162 1.88343 1.94683 1.94781 1.90489 1.89959 1.88617 1.88266 1.94266 1.94580 1.90504 2.09520 2.09402 2.09395 2.09315 2.08964 2.10040 1.94092 1.94415 1.91884 1.88813 1.88402 1.88582 1.94793 1.93827 1.91495 1.88986 1.88588 1.88507 2.17850 1.87706 2.22754 1.88537 1.94009 1.94234 1.89673 1.89656 1.90172 -3.09316 -0.95032 1.20424 -3.10771 -0.99491 1.06042 -2.90305 1.22457 -0.91254 -3.04082 -0.92884 1.12869 2.11042 -1.09033 -0.10027 3.05507 3.12028 -0.00706 -0.02300 3.13285 0.01486 2.09430 -2.06570 -3.12500 -1.04556 1.07763 2.16673 -0.98832 -2.05447 1.07368 0.04495 -3.11009 -0.09245 3.10974 3.06209 -0.01891 -3.11559 0.01923 0.01300 -3.13536 -3.06917 0.07932 0.01065 -3.12404 0.00085 3.13681 -3.13378 0.00218 0.00392 -3.13831 3.13852 -0.00372 -1.05460 1.05308 -3.14020 -3.12683 -1.01916 1.07075 1.02046 3.12813 -1.06515 -1.04742 1.06322 -3.13725 -3.12438 -1.01374 1.06897 1.02712 3.13776 -1.06272 -0.00955 3.13269 3.13768 -0.00327 0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 0.00002 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00002 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -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 -0.00015 0.00000 0.00011 -0.00001 -0.00002 -0.00003 0.00004 -0.00001 0.00001 0.00000 0.00008 0.00002 0.00003 0.00003 0.00002 0.00002 0.00001 0.00002 0.00002 0.00004 0.00003 0.00003 0.00006 0.00005 0.00002 0.00003 0.00001 0.00002 0.00002 0.00002 0.00003 0.00003 0.00001 0.00002 0.00004 0.00004 0.00002 0.00029 -0.00027 0.00013 -0.00004 0.00001 0.00004 0.00004 0.00008 0.00025 -0.00014 -0.00006 -0.00014 0.00001 0.00001 -0.00001 -0.00006 0.00005 0.00000 0.00002 -0.00004 0.00001 -0.00001 0.00001 0.00000 -0.00012 0.00009 0.00005 0.00001 0.00002 -0.00005 0.00013 -0.00009 0.00003 -0.00011 0.00004 -0.00001 -0.00003 0.00003 0.00001 0.00003 -0.00003 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00003 0.00000 0.00004 -0.00006 0.00000 0.00000 -0.00003 0.00006 -0.00004 0.00004 0.00000 -0.00002 0.00008 -0.00002 -0.00005 0.00001 0.00000 0.00166 0.00155 0.00161 0.00009 0.00009 0.00011 0.00114 0.00111 0.00141 0.00095 0.00084 0.00081 0.00015 0.00017 -0.00113 -0.00120 -0.00023 -0.00031 -0.00006 -0.00014 -0.00105 -0.00108 -0.00104 -0.00123 -0.00126 -0.00122 -0.00065 -0.00066 -0.00065 -0.00066 -0.00093 -0.00094 -0.00017 -0.00020 -0.00016 -0.00019 0.00006 -0.00004 0.00005 -0.00005 0.00016 0.00017 0.00018 0.00019 0.00009 0.00002 0.00019 0.00013 -0.00004 -0.00001 -0.00005 -0.00002 0.00000 -0.00003 -0.00003 -0.00005 -0.00008 -0.00008 0.00000 -0.00003 -0.00003 0.00028 0.00026 0.00029 0.00038 0.00036 0.00039 0.00043 0.00041 0.00044 -0.00009 -0.00012 -0.00003 -0.00006 0.00001 -0.00012 0.00005 -0.00002 -0.00005 -0.00002 0.00005 -0.00001 0.00002 0.00000 -0.00004 -0.00001 0.00005 -0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00009 -0.00002 -0.00002 0.00000 -0.00002 0.00000 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 -0.00006 -0.00002 -0.00002 -0.00005 -0.00005 -0.00001 -0.00005 -0.00003 0.00003 0.00000 0.00000 -0.00006 0.00005 0.00001 -0.00007 -0.00004 0.00011 -0.00008 0.00007 -0.00004 0.00006 -0.00002 0.00010 -0.00008 -0.00003 0.00002 -0.00006 0.00004 0.00004 -0.00006 0.00002 -0.00003 0.00002 0.00013 -0.00003 -0.00002 -0.00005 0.00004 0.00006 -0.00001 0.00008 -0.00010 -0.00007 0.00002 -0.00002 0.00000 -0.00003 0.00000 0.00003 -0.00002 -0.00007 0.00000 0.00003 0.00001 0.00006 -0.00009 0.00006 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0.00025 0.00023 -0.00004 -0.00002 -0.00006 -0.00004 -0.00004 -0.00009 -0.00006 -0.00006 -0.00012 -0.00009 0.00009 0.00003 0.00006 0.00044 0.00042 0.00046 0.00038 0.00036 0.00040 0.00054 0.00052 0.00057 -0.00004 -0.00006 -0.00002 -0.00004 3.60096 3.59417 3.60495 3.59670 2.70541 2.71272 2.36544 2.59412 2.76961 1.92826 2.85352 2.07896 2.67788 2.68305 2.66703 2.66114 2.06955 2.66315 2.06737 2.90238 2.08592 2.08428 2.90145 2.08411 2.08655 2.67863 2.06984 2.06972 2.08758 2.08730 2.08976 2.08790 2.08692 2.08945 2.08134 2.08889 2.08911 1.72702 1.71324 2.06909 2.13181 2.04785 2.10353 1.81995 1.98247 1.87960 1.96289 1.87262 1.93870 2.11241 2.11906 2.05165 2.05758 2.09206 2.13197 2.11447 2.05905 2.10964 2.07979 2.08977 2.11361 1.89685 1.88173 1.88361 1.94681 1.94781 1.90478 1.89976 1.88614 1.88268 1.94263 1.94574 1.90497 2.09519 2.09402 2.09395 2.09314 2.08961 2.10043 1.94089 1.94408 1.91884 1.88814 1.88406 1.88588 1.94787 1.93826 1.91488 1.88988 1.88592 1.88515 2.17842 1.87705 2.22762 1.88527 1.94031 1.94223 1.89661 1.89665 1.90173 -3.09196 -0.94913 1.20550 -3.10938 -0.99662 1.05874 -2.90326 1.22435 -0.91256 -3.04016 -0.92814 1.12930 2.11045 -1.09031 -0.10199 3.05350 3.11964 -0.00754 -0.02333 3.13267 0.01161 2.09098 -2.06893 -3.12855 -1.04919 1.07409 2.16538 -0.98951 -2.05578 1.07252 0.04338 -3.11150 -0.09249 3.10971 3.06190 -0.01909 -3.11566 0.01894 0.01309 -3.13550 -3.06901 0.07950 0.01081 -3.12387 0.00087 3.13680 -3.13352 0.00241 0.00388 -3.13834 3.13846 -0.00375 -1.05463 1.05299 -3.14027 -3.12689 -1.01927 1.07066 1.02055 3.12816 -1.06509 -1.04698 1.06364 -3.13679 -3.12400 -1.01338 1.06938 1.02766 3.13828 -1.06215 -0.00960 3.13262 3.13766 -0.00331 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000008 0.014591 0.002498 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -2.332500e-07 Optimization completed on the basis of negligible forces. -- 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 R36 R37 1 1 2 2 3 3 4 5 5 5 6 6 7 7 8 9 9 10 10 11 11 11 12 12 12 13 13 14 15 15 15 16 16 16 18 18 18 6 11 6 12 8 17 17 17 18 34 7 19 8 9 10 13 20 14 25 15 21 22 16 23 24 14 26 27 28 29 30 31 32 33 35 36 37 1.9056 1.902 1.9076 1.9033 1.4317 1.4355 1.2517 1.3728 1.4656 1.0204 1.51 1.1001 1.417 1.4198 1.4113 1.4082 1.0951 1.4093 1.094 1.5358 1.1038 1.1029 1.5354 1.1028 1.1041 1.4175 1.0953 1.0952 1.1047 1.1046 1.1059 1.1049 1.1044 1.1057 1.1014 1.1054 1.1055 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 8 17 17 18 1 1 1 2 2 7 6 6 8 3 3 7 7 7 13 8 8 14 1 1 1 15 15 21 2 2 2 16 16 23 9 9 14 10 10 13 11 11 11 28 28 29 12 12 12 31 31 32 3 3 4 5 5 5 35 35 36 1 2 3 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 11 12 17 18 34 34 2 7 19 7 19 19 8 9 9 7 10 10 13 20 20 14 25 25 15 21 22 21 22 22 16 23 24 23 24 24 14 26 26 13 27 27 28 29 30 29 30 30 31 32 33 32 33 33 4 5 5 35 36 37 36 37 37 98.9362 98.1748 118.5429 122.1458 117.336 120.5181 104.2731 113.5872 107.6815 112.4672 107.3012 111.0831 121.0337 121.4091 117.5529 117.8877 119.8676 122.1539 121.1481 117.9802 120.8706 119.1615 119.7376 121.0997 108.6898 107.8091 107.9127 111.545 111.6011 109.142 108.8383 108.0694 107.8683 111.3062 111.4861 109.1509 120.0464 119.9785 119.9744 119.9285 119.7273 120.3442 111.2068 111.3914 109.9415 108.1819 107.9466 108.0493 111.6081 111.0546 109.7183 108.2809 108.0529 108.0067 124.8186 107.5477 127.6284 108.024 111.1588 111.2877 108.6744 108.6649 108.9604 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 6 6 6 12 12 12 6 6 6 17 17 8 8 18 18 34 34 17 17 17 34 34 34 1 1 2 2 19 19 6 6 9 9 6 6 8 8 3 3 7 7 7 7 20 20 8 8 25 25 1 1 1 21 21 21 22 22 22 2 2 2 23 23 23 24 24 24 9 9 26 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 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 6 6 6 11 11 11 6 6 6 12 12 12 8 8 17 17 17 17 17 17 18 18 18 18 18 18 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 14 14 14 2 7 19 15 21 22 1 7 19 16 23 24 7 10 4 5 3 4 3 4 35 36 37 35 36 37 8 9 8 9 8 9 3 10 3 10 13 20 13 20 14 25 14 25 14 26 14 26 13 27 13 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 10 27 10 -177.225 -54.4493 68.9978 -178.0587 -57.004 60.7578 -166.3324 70.1628 -52.285 -174.226 -53.2188 64.6691 120.918 -62.4714 -5.7452 175.0426 178.7787 -0.4046 -1.3178 179.4989 0.8513 119.9943 -118.3561 -179.0492 -59.9061 61.7434 124.1443 -56.6263 -117.7123 61.5171 2.5755 -178.1951 -5.2971 178.1747 175.4447 -1.0834 -178.5104 1.1019 0.7448 -179.6429 -175.8508 4.5446 0.6105 -178.9942 0.0489 179.7259 -179.5522 0.1249 0.2248 -179.8121 179.8239 -0.213 -60.424 60.3369 -179.9204 -179.1543 -58.3934 61.3493 58.4679 179.2288 -61.0285 -60.0126 60.9181 -179.7513 -179.0138 -58.0831 61.2475 58.8496 179.7802 -60.8892 -0.5474 179.4897 179.7756 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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 0 0 0 0 266.27459999999985 AuxInfo=1/0/N:15,16,18,11,12,13,14,9,10,7,8,6,17,5,4,3,1,2/E:(1,2)(4,5)(17,18)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,13.3,15.1/rA:37SSOO1NCC3C3C3C3CCC3C3CCC3CHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s2;s6;s3s7;s7;s8;s1;s2;s9;s10s13;s11;s12;s3s4s5;s5;s6;s9;s11;s11;s12;s12;s10;s13;s14;s15;s15;s15;s16;s16;s16;s5;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.994894 0.000000 4.192847 4.192777 0.000000 6.083153 4.993947 2.325099 0.000000 6.070130 5.544768 2.293112 2.319998 0.000000 1.838713 1.838694 2.857203 4.389619 4.662988 0.000000 2.793028 2.793285 2.396789 3.700455 4.539244 1.514387 0.000000 3.835392 3.835383 1.362504 2.670943 3.532581 2.510809 1.384209 0.000000 3.269775 3.270330 3.665931 4.610685 5.809576 2.492269 1.384605 2.416077 0.000000 4.969648 4.969723 2.378874 2.836790 4.187249 3.789595 2.397550 1.394958 2.789791 0.000000 1.810640 4.460523 3.825222 6.051913 5.727015 2.787159 3.168327 3.660776 3.820131 4.631065 0.000000 4.460453 1.810593 3.825013 3.777778 4.636097 2.787053 3.168605 3.660636 3.820844 4.631077 5.548651 0.000000 4.547371 4.548016 4.152207 4.708678 6.229284 3.777376 2.397804 2.789785 1.395010 2.415875 4.757914 4.758882 0.000000 5.261220 5.261643 3.653957 3.945528 5.540402 4.282841 2.768536 2.416093 2.416003 1.394895 5.105275 5.105922 1.394681 0.000000 2.740203 5.691223 5.280168 7.536987 7.093890 4.180279 4.589439 5.111045 5.008226 5.946953 1.516883 6.956885 5.858689 6.282142 0.000000 5.691206 2.740205 5.279855 4.830588 5.778831 4.180186 4.589684 5.110809 5.009005 5.946854 6.956903 1.516835 5.859797 6.282825 8.307876 0.000000 5.423378 4.773723 1.407716 1.227469 1.379809 3.868807 3.421348 2.335060 4.587087 2.916865 5.208520 3.854192 4.908797 4.222629 6.665081 5.103401 0.000000 7.425707 6.566247 3.675991 2.900219 1.444404 5.939522 5.822180 4.810807 7.035206 5.292728 7.159593 5.383319 7.373069 6.604778 8.517051 6.259383 2.488768 0.000000 2.375298 2.375509 2.397221 4.080971 3.859731 1.094038 2.171426 2.616767 3.411950 4.008616 2.903125 2.903412 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1.435538 1.251688 1.372757 3.890050 3.537325 2.464656 4.753511 3.101021 5.410293 3.924997 5.121239 4.440106 6.890718 5.222552 0.000000 7.438968 6.714005 3.673377 2.927437 1.465597 5.936340 5.922006 4.921929 7.205474 5.467360 7.263491 5.488645 7.600978 6.835389 8.611165 6.510481 2.484634 0.000000 2.472886 2.469287 2.369845 4.005881 3.787235 1.100137 2.164607 2.643425 3.465254 4.053472 3.105573 2.916937 4.627603 4.862509 4.512198 4.397803 3.273932 5.050164 0.000000 3.086138 3.169734 4.597375 5.771759 6.745245 2.739551 2.161979 3.412766 1.095145 3.920747 3.879225 4.335370 2.182893 3.446355 4.916611 5.274767 5.640916 8.036476 3.804483 0.000000 2.473924 4.775588 3.478251 5.830006 5.006975 2.987110 3.394761 3.680818 4.285455 4.731815 1.103818 5.666276 5.208810 5.403106 2.195958 7.135721 4.804148 6.416622 2.794140 4.583523 0.000000 2.474792 4.768829 3.791494 6.001905 5.824032 3.025330 2.791271 3.298400 3.116522 4.010351 1.102950 5.821825 3.846651 4.246242 2.196001 7.228836 5.225843 7.288931 3.405798 3.391984 1.798150 0.000000 4.774638 2.478102 3.394856 2.981020 4.403086 2.937212 2.892456 3.105398 3.603717 3.924726 5.718681 1.102850 4.329112 4.464206 7.182325 2.191825 3.339398 5.183729 3.051661 4.032069 5.635951 5.583230 0.000000 4.686079 2.476155 3.668946 3.567234 4.067880 3.047717 3.735729 3.977703 4.773599 5.114328 5.744995 1.104144 5.756430 5.899810 7.121671 2.195065 3.516134 4.709347 2.674301 5.062622 5.454508 5.939500 1.798434 0.000000 6.062282 5.954132 2.684219 2.933317 4.024877 4.720323 3.457497 2.172634 3.919517 1.093991 5.518489 5.477669 3.446561 2.185313 6.888742 6.707051 2.957193 5.043090 4.720544 5.014471 5.304606 4.776422 4.527226 5.616253 0.000000 5.326255 5.329020 5.328881 6.052422 7.456734 4.727568 3.452242 3.899494 2.173529 3.439015 5.440474 5.877866 1.095317 2.181806 6.434520 6.725098 6.194859 8.669545 5.595502 2.517453 6.057031 4.536484 5.154536 6.645937 4.353919 0.000000 6.487273 6.413361 4.627741 4.918403 6.394717 5.457192 3.947575 3.426050 3.441487 2.171724 6.116430 6.334523 2.185712 1.095242 7.293826 7.332168 5.174997 7.448790 5.936715 4.355627 6.351684 5.131319 5.352272 6.862394 2.517502 2.518009 0.000000 2.991934 5.929855 6.157489 8.389937 8.015929 4.627842 4.919309 5.746692 4.947404 6.503760 2.192377 7.453164 5.791253 6.521914 1.104700 8.697073 7.569842 9.452795 5.078487 4.671713 3.115853 2.547562 7.488242 7.582588 7.311938 6.162566 7.346496 0.000000 2.993824 5.938041 5.972740 8.270717 7.448383 4.605723 5.285758 5.975425 5.754243 6.971441 2.194586 7.335686 6.770383 7.325933 1.104551 8.623037 7.288695 8.803025 4.694876 5.595128 2.549424 3.117088 7.530133 7.213620 7.667424 7.350580 8.242685 1.789380 0.000000 3.799433 6.704406 5.787198 8.151716 7.393000 5.069941 5.255890 5.675838 5.595874 6.376297 2.177195 7.929294 6.292909 6.659952 1.105869 9.326334 7.172135 8.801027 5.196822 5.651010 2.546760 2.545081 7.876813 7.862540 6.966266 6.835592 7.428570 1.787782 1.788826 0.000000 5.902640 2.997938 6.063234 5.694833 6.576746 4.647905 5.381318 6.004798 5.926759 6.989942 7.440645 2.197143 6.920516 7.398824 8.653206 1.104867 5.943096 7.037011 4.716474 5.826258 7.414150 7.657430 3.116228 2.554536 7.631117 7.535561 8.300366 8.872525 8.667295 9.564282 0.000000 5.968108 2.997981 5.889009 5.334841 6.774200 4.569088 4.827582 5.456733 5.030239 6.164780 7.412551 2.189799 5.785954 6.308991 8.696240 1.104357 5.826686 7.347522 4.930084 4.957870 7.538681 7.377246 2.537769 3.113659 6.859638 6.260709 7.098670 8.787135 8.925231 9.568039 1.790478 0.000000 6.677621 3.800483 5.656638 4.623218 5.928753 5.050639 5.363987 5.615170 5.938889 6.356548 7.930999 2.173809 6.645961 6.833460 9.309245 1.105701 5.195174 6.189649 5.028805 6.118901 7.806484 7.959816 2.538176 2.539224 6.817178 7.306427 7.603913 9.596409 9.473054 10.102120 1.788987 1.788051 0.000000 5.723414 5.792490 2.320795 3.223385 1.020388 4.544612 4.634796 3.749259 5.995435 4.567050 5.267558 5.160480 6.546620 5.941970 6.532594 6.515601 2.052345 2.169794 3.601895 6.778011 4.341641 5.377991 4.918499 4.432310 4.372895 7.640596 6.703317 7.430876 6.724465 6.668547 6.980575 7.283847 6.562051 0.000000 7.812802 6.725569 3.933720 2.467834 2.088060 6.146234 5.991790 4.969347 7.171007 5.358057 7.776175 5.282271 7.458862 6.650204 9.200284 6.145553 2.539454 1.101406 5.381722 8.023145 7.030688 7.702049 4.865840 4.626182 4.898576 8.485689 7.189911 9.964380 9.459732 9.442183 6.772243 6.923569 5.683052 3.018984 0.000000 8.185134 7.707928 4.295763 3.687113 2.130573 6.777961 6.669626 5.554660 7.929438 5.941966 7.789867 6.550951 8.218970 7.329741 9.070190 7.600085 3.216457 1.105375 5.888122 8.814190 6.887245 7.779446 6.189758 5.791046 5.357817 9.282735 7.846484 9.958003 9.282925 9.133654 8.140930 8.413488 7.268028 2.569851 1.792927 0.000000 7.582481 6.756707 4.280672 3.675151 2.132283 6.151220 6.391385 5.571823 7.729659 6.297059 7.561705 5.523713 8.279581 7.646396 8.857573 6.440435 3.208689 1.105525 5.183632 8.463430 6.681192 7.735081 5.432810 4.600347 5.991158 9.353091 8.337544 9.725672 8.916625 9.114286 6.809139 7.381547 6.105001 2.581715 1.792942 1.799485 0.000000 0.3433215 0.2415952 0.2179942 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= 227 227 228 228 228 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 11935 NPrTT= 58403 LenC2= 10566 LenP2D= 32312. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 6.42D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 226 227 227 228 228 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1506.57343068188 -1506.51052116786 0.062909514019 -1506.84545140975 -0.334930241884 -1506.71109849121 0.134352918536 -1506.95721480489 -0.246116313678 -1507.00196850671 -0.044753701824 -1507.00225385831 -0.000285351593 -1507.00256098226 -0.000307123953 -1507.00257989243 -0.000018910173 -1507.00258221971 -0.000002327274 -1507.00271232401 -0.000130104300 -1507.00271267405 -0.000000350040 -1507.00271246792 0.000000206123 -1507.00271273449 -0.000000266563 -1507.00271274082 -0.000000006333 -1507.00271274156 -0.000000000738 -1507.00271274166 -0.000000000103 -1507.00271274161 0.000000000045 -1507.00271274 18 1.502603952010e+03 -6.848156460272e+03 2.189426251463e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675780. IVT= 185700 IEndB= 185700 NGot= 402653184 MDV= 24466225 LenX= 24466225 LenY= 24411028 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.14554943e+00 1.31035726e+00 6.43683464e-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 36 37 16 16 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.025619202 -0.030297073 0.004083824 -0.031039426 -0.025560654 0.006207658 0.011702768 0.009326434 0.041814201 0.017974734 -0.015150448 -0.029887562 -0.023401164 -0.000123877 -0.009182950 0.017624021 0.015624651 -0.000433831 -0.007736356 -0.020406021 0.037431542 -0.014725977 0.005069135 -0.037645078 -0.009668060 0.000260078 -0.021054413 0.003875294 0.012712352 -0.010253635 0.005033479 0.023114952 0.000254964 0.022292580 0.004447508 -0.007456385 -0.008923936 -0.006079919 -0.008440451 0.004066816 0.007351116 -0.006321255 -0.006218390 0.000344010 0.003935531 0.000862663 -0.007017339 0.001569240 0.014434192 0.010467071 0.030739632 0.000890282 0.001116964 0.004758918 0.006168254 0.005609771 0.000806107 -0.002497506 -0.004246935 0.006277168 0.006491391 0.001898957 0.003165558 0.004225264 0.001262918 -0.006749533 0.000004894 0.006346951 -0.004500259 0.004065905 0.004883651 0.004489812 0.004975116 0.002301854 0.001753139 -0.003517839 -0.001619134 -0.005512865 0.001775297 0.003322148 -0.005058061 -0.004823462 -0.002020817 -0.003299488 -0.002442882 -0.002803875 0.005180596 0.000656774 0.006693215 0.000414103 -0.001269623 -0.004265721 0.004803723 -0.003583151 -0.003282425 -0.003815717 0.006242474 0.000677946 -0.001848859 -0.004747841 0.001458798 0.002223407 -0.000612411 -0.001534155 -0.004603169 0.009118949 0.005869901 0.001094219 0.008346080 -0.005751990 0.005060165 0.041814201 0.012033960 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1507.02617452693 -1507.02621547566 -0.000040948727 -1507.02621547816 -0.000000002499 -1507.02621563463 -0.000000156467 -1507.02621569672 -0.000000062094 -1507.02621570621 -0.000000009488 -1507.02621570654 -0.000000000327 -1507.02621570658 -0.000000000045 -1507.02621570658 0.000000000001 -1507.02621571 9 1.501275423975e+03 -6.772553298710e+03 2.152543222327e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675780. IVT= 185700 IEndB= 185700 NGot= 402653184 MDV= 24466225 LenX= 24466225 LenY= 24411028 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 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 36 H 1S 2S 37 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 1 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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|36 H 1S|2S|37 H 1S|2S 0.74107 1.22730 0.97833 1.00804 1.07476 0.87180 1.79389 1.79128 1.80908 0.21227 0.21229 0.20984 0.63337 0.60476 0.82900 0.50295 0.41027 0.88386 0.74108 1.22730 0.97836 1.00799 1.07456 0.87409 1.79225 1.78984 1.81213 0.21220 0.21307 0.20923 0.61604 0.57924 0.86965 0.44439 0.41443 0.95271 1.13231 0.85939 0.94002 0.90478 1.00306 1.27577 1.16153 0.21411 0.47792 0.39140 1.13252 0.85917 0.97459 0.85401 1.21723 1.06646 1.09884 0.38946 0.36307 0.30114 1.15908 0.83131 0.82057 0.68791 0.97164 1.14795 1.00892 0.11836 0.41245 0.21076 1.17442 0.81402 0.68644 1.03864 0.85395 0.81463 0.90399 0.25719 0.17769 0.23602 1.17438 0.81390 0.75234 0.37544 0.86917 0.82789 0.89501 0.01048 0.03436 -0.17473 1.17444 0.81386 0.76897 0.36042 0.83669 0.87832 0.81390 0.05660 0.07637 0.00893 1.17440 0.81400 0.75474 0.54582 0.87542 0.83658 0.89524 0.20208 0.20453 -0.01775 1.17436 0.81404 0.75329 0.53097 0.88681 0.84212 0.89463 0.16427 0.22140 0.03913 1.17436 0.81426 0.72046 0.75472 0.90925 0.77340 0.94642 0.12829 0.11989 0.24148 1.17435 0.81426 0.72067 0.75522 0.77346 0.90798 0.94813 0.11820 0.09139 0.26402 1.17440 0.81416 0.75407 0.53418 0.86743 0.82507 0.91654 0.12679 0.12952 0.10331 1.17442 0.81414 0.75534 0.53905 0.85516 0.82865 0.91881 0.05979 0.14765 0.12964 1.17423 0.81439 0.72326 0.68802 0.87339 0.91594 0.91941 0.13800 0.21085 0.19949 1.17423 0.81439 0.72308 0.69091 0.91988 0.86102 0.92826 0.21738 0.12419 0.20971 1.17455 0.81436 0.79992 0.13953 0.79517 0.80470 0.85982 0.12436 0.13634 0.07883 1.17424 0.81445 0.73209 0.69895 0.76157 0.95888 0.97103 0.07379 0.20799 0.21026 0.50807 0.15727 0.51140 0.21991 0.51134 0.23723 0.51027 0.22201 0.50927 0.20786 0.51179 0.24430 0.51219 0.23710 0.51531 0.25526 0.51527 0.25467 0.50853 0.26158 0.50870 0.26221 0.50858 0.27244 0.50911 0.26610 0.50850 0.26039 0.50821 0.26835 0.48993 0.17686 0.50473 0.22310 0.51104 0.25655 0.51098 0.25613 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 36 37 S S O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.205836 0.191440 -0.360312 -0.256488 -0.368953 -0.956974 0.421768 0.211489 -0.285076 -0.321003 -0.582525 -0.567677 -0.245457 -0.222651 -0.656990 -0.663057 0.272411 -0.603250 0.334665 0.268683 0.251427 0.267724 0.282869 0.243908 0.250712 0.229430 0.230064 0.229890 0.229090 0.218986 0.224787 0.231116 0.223437 0.333212 0.272171 0.232411 0.232888 0.00000 9.67108815e-01 1.44412710e+00 5.38178580e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.4581 3.6706 1.3679 4.6246 -116.3229 -119.6703 -114.7017 -2.6438 14.8832 6.0796 0.5754 -2.7720 2.1966 -2.6438 14.8832 6.0796 107.6017 84.9221 -81.7114 54.2216 62.9260 15.7723 34.4412 57.3590 -21.2043 -5.6044 -3760.3752 -2425.4720 -1742.2068 21.1772 260.1268 -52.4871 65.2642 187.8804 36.8152 -1031.3728 -904.6475 -699.9475 97.3608 44.6693 9.2003 0 -1507.0262157 4.824E-9 1.377E-5 0.4277965,-2.0609309,1.6331343,-1.9656178,11.0652585,4.5200186 C01 [X(C13H19N1O2S2)] 0.9671088 1.4441271 0.5381786 @ -0.000013388 0.000026127 0.000019519 0.000015192 0.000007950 0.000020212 0.000001524 0.000003733 -0.000017286 0.000000700 -0.000013523 -0.000021360 -0.000004488 0.000003531 -0.000002475 0.000024689 0.000015901 -0.000040697 -0.000028496 -0.000022026 -0.000002468 0.000016759 -0.000002086 0.000035920 0.000003843 0.000012562 -0.000009483 -0.000016718 -0.000008113 -0.000011336 0.000027147 -0.000034729 -0.000020604 -0.000007415 -0.000002000 -0.000019677 0.000009039 -0.000000894 0.000015162 0.000000425 -0.000000124 -0.000007275 -0.000028606 0.000027987 0.000016919 0.000006899 -0.000013227 0.000003039 -0.000002247 0.000029911 -0.000004349 0.000024842 -0.000007697 0.000002189 -0.000009525 -0.000011508 0.000008093 0.000001166 -0.000006227 0.000003754 -0.000007646 -0.000001460 -0.000003632 0.000001307 0.000007865 0.000012133 0.000002169 0.000000066 0.000012045 0.000001140 -0.000004254 0.000000906 0.000000520 0.000000033 0.000002306 0.000001129 -0.000004249 0.000005378 -0.000003097 -0.000005211 0.000004697 0.000007612 0.000004564 0.000002601 0.000007711 0.000001934 -0.000008417 0.000001880 -0.000016662 -0.000004573 -0.000003446 0.000013708 0.000000413 0.000007682 -0.000001544 0.000011282 -0.000015541 0.000006231 0.000001210 -0.000008207 -0.000026743 0.000008100 -0.000014016 -0.000000498 0.000014668 0.000010165 -0.000007729 -0.000025202 -0.000010703 0.000028400 -0.000001711 266.27459999999985 AuxInfo=1/0/N:15,16,18,11,12,13,14,9,10,7,8,6,17,5,4,3,1,2/E:(1,2)(4,5)(17,18)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,13.3,15.1/rA:37SSOO1NCC3C3C3C3CCC3C3CCC3CHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s2;s6;s3s7;s7;s8;s1;s2;s9;s10s13;s11;s12;s3s4s5;s5;s6;s9;s11;s11;s12;s12;s10;s13;s14;s15;s15;s15;s16;s16;s16;s5;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000081296 EM64L-G09RevD.01 11-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C13H19NO2S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 266.27459999999985 0 1 AuxInfo=1/0/N:15,16,18,11,12,13,14,9,10,7,8,6,17,5,4,3,1,2/E:(1,2)(4,5)(17,18)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,13.3,15.1/rA:37SSOO1NCC3C3C3C3CCC3C3CCC3CHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s2;s6;s3s7;s7;s8;s1;s2;s9;s10s13;s11;s12;s3s4s5;s5;s6;s9;s11;s11;s12;s12;s10;s13;s14;s15;s15;s15;s16;s16;s16;s5;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19459.inp" -scrdir="/scratch/" chk=000081296-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000081296 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 32 32 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000117 0.000035 0.078118 0.028281 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.379323e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1611.7085108257 234 532 234 76 76 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 37 37 37 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 0 0 266.27459999999985 AuxInfo=1/0/N:15,16,18,11,12,13,14,9,10,7,8,6,17,5,4,3,1,2/E:(1,2)(4,5)(17,18)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,13.3,15.1/rA:37SSOO1NCC3C3C3C3CCC3C3CCC3CHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s2;s6;s3s7;s7;s8;s1;s2;s9;s10s13;s11;s12;s3s4s5;s5;s6;s9;s11;s11;s12;s12;s10;s13;s14;s15;s15;s15;s16;s16;s16;s5;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.010424 0.000000 4.311982 4.291814 0.000000 6.220668 5.045940 2.383152 0.000000 6.092140 5.687724 2.265728 2.355698 0.000000 1.905617 1.907576 2.867729 4.416878 4.651195 0.000000 2.866055 2.849644 2.440394 3.874943 4.595799 1.509994 0.000000 3.990355 3.923067 1.431681 2.845912 3.604651 2.548385 1.417030 0.000000 3.356307 3.378204 3.726642 4.870054 5.912164 2.555472 1.419793 2.425914 0.000000 5.159363 5.074858 2.460487 3.133506 4.297853 3.856749 2.475568 1.411318 2.825694 0.000000 1.902013 4.585107 4.013587 6.297367 5.825249 2.893969 3.208026 3.821325 3.766358 4.782176 0.000000 4.553419 1.903308 3.920941 3.769640 4.755664 2.879923 3.362101 3.822310 4.132537 4.840259 5.757894 0.000000 4.671003 4.656324 4.233821 5.053405 6.368639 3.851437 2.463177 2.804180 1.408215 2.447148 4.725622 5.087049 0.000000 5.435621 5.372715 3.742371 4.306905 5.683052 4.362057 2.852354 2.432323 2.447682 1.409279 5.170057 5.388853 1.417460 0.000000 2.801514 5.780373 5.500786 7.817225 7.194365 4.286195 4.669906 5.321812 5.002593 6.175965 1.535809 7.140071 5.888955 6.427840 0.000000 5.767899 2.804833 5.399790 4.829638 6.015746 4.274001 4.728209 5.232823 5.236163 6.093339 7.158604 1.535356 6.094440 6.478691 8.475582 0.000000 5.533488 4.880361 1.435538 1.251687 1.372757 3.890050 3.537325 2.464656 4.753511 3.101022 5.410293 3.924997 5.121239 4.440105 6.890718 5.222552 0.000000 7.438967 6.714004 3.673377 2.927438 1.465596 5.936340 5.922006 4.921928 7.205473 5.467360 7.263491 5.488645 7.600977 6.835388 8.611164 6.510481 2.484634 0.000000 2.472885 2.469287 2.369845 4.005880 3.787235 1.100138 2.164607 2.643425 3.465254 4.053473 3.105573 2.916937 4.627603 4.862509 4.512198 4.397804 3.273932 5.050163 0.000000 3.086139 3.169734 4.597375 5.771758 6.745245 2.739551 2.161979 3.412766 1.095146 3.920746 3.879226 4.335369 2.182893 3.446355 4.916611 5.274767 5.640916 8.036476 3.804484 0.000000 2.473924 4.775588 3.478251 5.830006 5.006975 2.987110 3.394761 3.680818 4.285455 4.731816 1.103819 5.666276 5.208810 5.403106 2.195958 7.135721 4.804148 6.416621 2.794140 4.583524 0.000000 2.474793 4.768829 3.791494 6.001905 5.824032 3.025329 2.791271 3.298400 3.116521 4.010351 1.102950 5.821824 3.846651 4.246242 2.196001 7.228836 5.225843 7.288930 3.405798 3.391985 1.798151 0.000000 4.774639 2.478102 3.394856 2.981020 4.403086 2.937212 2.892456 3.105398 3.603717 3.924726 5.718681 1.102849 4.329112 4.464205 7.182325 2.191825 3.339398 5.183729 3.051662 4.032069 5.635951 5.583230 0.000000 4.686079 2.476155 3.668946 3.567234 4.067881 3.047717 3.735729 3.977704 4.773599 5.114328 5.744995 1.104145 5.756430 5.899810 7.121671 2.195064 3.516134 4.709347 2.674301 5.062622 5.454508 5.939500 1.798434 0.000000 6.062281 5.954131 2.684218 2.933317 4.024877 4.720323 3.457496 2.172633 3.919516 1.093991 5.518489 5.477668 3.446560 2.185312 6.888741 6.707050 2.957193 5.043090 4.720543 5.014470 5.304606 4.776421 4.527226 5.616253 0.000000 5.326254 5.329019 5.328881 6.052422 7.456734 4.727567 3.452242 3.899494 2.173529 3.439014 5.440474 5.877865 1.095318 2.181807 6.434519 6.725098 6.194859 8.669545 5.595502 2.517453 6.057032 4.536483 5.154536 6.645937 4.353919 0.000000 6.487274 6.413361 4.627742 4.918403 6.394718 5.457193 3.947575 3.426051 3.441487 2.171724 6.116431 6.334523 2.185712 1.095243 7.293825 7.332168 5.174998 7.448791 5.936716 4.355627 6.351685 5.131319 5.352272 6.862395 2.517502 2.518009 0.000000 2.991935 5.929856 6.157490 8.389938 8.015930 4.627843 4.919309 5.746693 4.947404 6.503760 2.192378 7.453164 5.791253 6.521915 1.104700 8.697074 7.569843 9.452795 5.078488 4.671714 3.115854 2.547562 7.488243 7.582589 7.311938 6.162566 7.346496 0.000000 2.993824 5.938041 5.972740 8.270717 7.448383 4.605723 5.285758 5.975425 5.754243 6.971441 2.194586 7.335685 6.770383 7.325933 1.104551 8.623037 7.288695 8.803024 4.694875 5.595128 2.549424 3.117088 7.530133 7.213621 7.667423 7.350579 8.242685 1.789380 0.000000 3.799433 6.704406 5.787198 8.151716 7.393000 5.069941 5.255891 5.675838 5.595874 6.376297 2.177194 7.929294 6.292909 6.659953 1.105869 9.326334 7.172135 8.801026 5.196822 5.651011 2.546760 2.545081 7.876813 7.862541 6.966265 6.835592 7.428570 1.787781 1.788825 0.000000 5.902640 2.997938 6.063234 5.694833 6.576746 4.647905 5.381318 6.004798 5.926759 6.989942 7.440646 2.197143 6.920516 7.398823 8.653206 1.104867 5.943096 7.037011 4.716475 5.826258 7.414150 7.657430 3.116228 2.554536 7.631117 7.535561 8.300366 8.872526 8.667295 9.564282 0.000000 5.968109 2.997981 5.889009 5.334841 6.774200 4.569088 4.827582 5.456734 5.030240 6.164781 7.412552 2.189799 5.785955 6.308991 8.696240 1.104357 5.826686 7.347522 4.930084 4.957870 7.538682 7.377246 2.537769 3.113658 6.859638 6.260710 7.098671 8.787136 8.925232 9.568040 1.790478 0.000000 6.677621 3.800482 5.656638 4.623218 5.928753 5.050638 5.363987 5.615170 5.938889 6.356548 7.930999 2.173810 6.645961 6.833459 9.309245 1.105700 5.195174 6.189650 5.028806 6.118900 7.806484 7.959816 2.538176 2.539224 6.817177 7.306427 7.603914 9.596410 9.473054 10.102120 1.788986 1.788050 0.000000 5.723414 5.792489 2.320796 3.223385 1.020388 4.544612 4.634796 3.749258 5.995435 4.567051 5.267558 5.160480 6.546620 5.941971 6.532594 6.515601 2.052345 2.169793 3.601895 6.778012 4.341640 5.377991 4.918499 4.432311 4.372895 7.640597 6.703318 7.430877 6.724465 6.668547 6.980575 7.283847 6.562051 0.000000 7.812802 6.725569 3.933719 2.467834 2.088059 6.146234 5.991789 4.969347 7.171007 5.358058 7.776175 5.282271 7.458862 6.650203 9.200284 6.145553 2.539453 1.101406 5.381722 8.023144 7.030688 7.702048 4.865840 4.626182 4.898575 8.485689 7.189911 9.964381 9.459732 9.442183 6.772243 6.923569 5.683052 3.018984 0.000000 8.185134 7.707927 4.295762 3.687113 2.130573 6.777961 6.669626 5.554660 7.929437 5.941967 7.789866 6.550951 8.218969 7.329741 9.070189 7.600084 3.216457 1.105375 5.888121 8.814190 6.887244 7.779445 6.189758 5.791046 5.357817 9.282735 7.846485 9.958003 9.282924 9.133654 8.140930 8.413488 7.268028 2.569850 1.792927 0.000000 7.582481 6.756707 4.280671 3.675151 2.132283 6.151220 6.391385 5.571822 7.729659 6.297060 7.561705 5.523713 8.279581 7.646395 8.857572 6.440435 3.208689 1.105526 5.183632 8.463430 6.681192 7.735081 5.432810 4.600347 5.991158 9.353091 8.337544 9.725673 8.916624 9.114286 6.809138 7.381547 6.105001 2.581715 1.792943 1.799485 0.000000 C13H19NO2S2 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 0 0 266.27459999999985 AuxInfo=1/0/N:15,16,18,11,12,13,14,9,10,7,8,6,17,5,4,3,1,2/E:(1,2)(4,5)(17,18)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,13.3,15.1/rA:37SSOO1NCC3C3C3C3CCC3C3CCC3CHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s2;s6;s3s7;s7;s8;s1;s2;s9;s10s13;s11;s12;s3s4s5;s5;s6;s9;s11;s11;s12;s12;s10;s13;s14;s15;s15;s15;s16;s16;s16;s5;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3433215 0.2415952 0.2179942 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= 11935 NPrTT= 58403 LenC2= 10566 LenP2D= 32312. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 6.42D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 226 227 228 228 228 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1506.61845843548 -1506.50987045667 0.108587978815 -1506.86254548796 -0.352675031287 -1506.72977211879 0.132773369161 -1506.98840989773 -0.258637778931 -1507.02499409390 -0.036584196171 -1507.02595457780 -0.000960483906 -1507.02616706328 -0.000212485482 -1507.02618164044 -0.000014577158 -1507.02616814313 0.000013497309 -1507.02616805752 0.000000085611 -1507.02616848263 -0.000000425107 -1507.02616867065 -0.000000188017 -1507.02616872291 -0.000000052265 -1507.02616872645 -0.000000003536 -1507.02616872668 -0.000000000231 -1507.02616872672 -0.000000000038 -1507.02616872668 0.000000000040 -1507.02616873 18 1.501275701878e+03 -6.772554166501e+03 2.152543785071e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=384676168. IVT= 186088 IEndB= 186088 NGot= 402653184 MDV= 24465837 LenX= 24465837 LenY= 24410640 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 402652576 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384501023. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.20D-14 1.00D-09 XBig12= 2.95D+02 7.29D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.20D-14 1.00D-09 XBig12= 7.55D+01 2.24D+00. 111 vectors produced by pass 2 Test12= 1.20D-14 1.00D-09 XBig12= 4.04D-01 6.09D-02. 111 vectors produced by pass 3 Test12= 1.20D-14 1.00D-09 XBig12= 1.20D-04 1.03D-03. 72 vectors produced by pass 4 Test12= 1.20D-14 1.00D-09 XBig12= 1.64D-08 1.20D-05. 4 vectors produced by pass 5 Test12= 1.20D-14 1.00D-09 XBig12= 1.18D-12 1.01D-07. 3 vectors produced by pass 6 Test12= 1.20D-14 1.00D-09 XBig12= 7.81D-16 3.00D-09. InvSVY: IOpt=1 It= 1 EMax= 3.02D-14 Solved reduced A of dimension 523 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 192.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 208.948 3.233 183.733 -4.174 -4.079 186.030 350.884 -26.746 317.740 2.092 -9.472 339.712 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11611.900S 2017-06-11T19:34:30.000+02:00 -88.07009 -88.06816 -18.81301 -18.75668 -14.04548 -10.05665 -9.97210 -9.95343 -9.94311 -9.92502 -9.92004 -9.91587 -9.91339 -9.91306 -9.90906 -9.90848 -9.89179 -9.88707 -7.67068 -7.66874 -5.69442 -5.69245 -5.68970 -5.68780 -5.67905 -5.67712 -1.01727 -0.94314 -0.86660 -0.78867 -0.74536 -0.71241 -0.69809 -0.69075 -0.66360 -0.65237 -0.62003 -0.57906 -0.57744 -0.55098 -0.54173 -0.52531 -0.51126 -0.50190 -0.44860 -0.44229 -0.43456 -0.41929 -0.40850 -0.40306 -0.40051 -0.39436 -0.39035 -0.38607 -0.38141 -0.37317 -0.36790 -0.35757 -0.34391 -0.33899 -0.33049 -0.32834 -0.31907 -0.31490 -0.31109 -0.30618 -0.29443 -0.27202 -0.27127 -0.26096 -0.24278 -0.23343 -0.22748 -0.21781 -0.18370 -0.17840 -0.05604 -0.04151 -0.01445 -0.00270 0.01019 0.02057 0.04040 0.05767 0.06580 0.09126 0.09444 0.10351 0.10529 0.10782 0.11770 0.12416 0.13084 0.13351 0.13913 0.14049 0.14959 0.15437 0.15914 0.16678 0.16937 0.17248 0.17441 0.18099 0.18431 0.18615 0.19228 0.19421 0.20065 0.21408 0.22227 0.22645 0.23822 0.25157 0.25467 0.26200 0.26721 0.26834 0.27259 0.27843 0.27999 0.28975 0.29533 0.30020 0.30294 0.31251 0.31658 0.32149 0.33606 0.35361 0.36187 0.36455 0.36927 0.38206 0.39499 0.40499 0.40800 0.41595 0.42462 0.43474 0.43766 0.44050 0.45230 0.45768 0.46991 0.48646 0.49628 0.51460 0.53259 0.54678 0.55926 0.56272 0.56702 0.58967 0.60314 0.60785 0.61917 0.62594 0.63881 0.65020 0.65204 0.66084 0.67356 0.70325 0.73749 0.75480 0.76960 0.79869 0.82500 0.84251 0.85609 0.86290 0.87915 0.90140 0.90697 0.91070 0.91253 0.92260 0.92859 0.95025 0.97491 0.97716 0.99549 1.02028 1.04945 1.06139 1.06419 1.06986 1.07334 1.07809 1.08279 1.09155 1.10139 1.10414 1.13722 1.14416 1.18425 1.19922 1.21476 1.25260 1.26717 1.27255 1.30378 1.31930 1.38108 1.48612 1.69512 1.77446 5.14860 5.17091 5.18055 5.18796 5.27636 5.30043 7.40630 7.45471 22.30241 22.35440 22.51525 22.52594 22.52646 22.53612 22.58033 22.61529 22.63457 22.64129 22.66454 22.69564 22.77851 31.45136 41.53184 41.55211 191.64770 191.69383 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 36 37 S S O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.205806 0.191472 -0.360346 -0.256543 -0.369035 -0.956947 0.421672 0.211526 -0.284965 -0.321072 -0.582491 -0.567692 -0.245474 -0.222628 -0.656999 -0.663051 0.272553 -0.603237 0.334699 0.268645 0.251431 0.267724 0.282854 0.243904 0.250718 0.229437 0.230050 0.229890 0.229092 0.218990 0.224784 0.231110 0.223438 0.333218 0.272159 0.232413 0.232896 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 S S O O N C C C C C C C C C C C C C 0.205806 0.191472 -0.360346 -0.256543 -0.035817 -0.622248 0.421672 0.211526 -0.016320 -0.070354 -0.063337 -0.040934 -0.016037 0.007422 0.020972 0.016282 0.272553 0.134231 0.00000 9.55231828e-01 -1.40768488e+00 -6.45383925e-01 2.08947559e+02 3.23276025e+00 1.83733348e+02 -4.17360575e+00 -4.07876365e+00 1.86029708e+02 -9.9084 -4.8013 0.0014 0.0017 0.0026 8.1334 12.3961 16.8777 28.7298 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.9625 16.0950 28.4849 31.3160 39.1433 50.1195 67.5510 69.5871 74.7964 97.5704 102.6948 140.2020 147.5050 164.4434 199.7244 206.3435 232.8142 236.5599 240.5333 253.0584 301.2067 336.5496 354.2209 356.7782 446.8728 470.1140 522.8773 571.7421 588.5249 603.4697 618.5368 625.4899 652.3501 678.7382 688.1391 713.6439 758.7099 771.0981 782.4930 789.1105 792.1548 833.6342 864.0369 887.5176 948.0562 983.8286 994.6827 996.4016 1028.9380 1033.5336 1035.2831 1061.4177 1064.9966 1070.4350 1081.6462 1126.8650 1145.7420 1156.3571 1159.5873 1169.3631 1190.8245 1219.9559 1230.2521 1238.7754 1243.5016 1277.9850 1282.3410 1288.2336 1386.8827 1393.2497 1395.5533 1432.0049 1435.7158 1457.4332 1459.2164 1464.0275 1470.0873 1470.5230 1473.0239 1482.6438 1483.7181 1484.4485 1513.8358 1587.2502 1607.3909 1703.1605 2982.9248 2984.4661 2984.7391 3012.0905 3015.0720 3062.0937 3073.5446 3074.6981 3078.0532 3078.4814 3080.4610 3100.7723 3101.3086 3115.2439 3133.1769 3146.2990 3160.0152 3173.3766 3573.5225 4.5237 3.9624 4.6291 3.3463 4.2690 2.2345 2.3343 3.2823 3.6965 5.3802 1.1459 4.2064 4.2856 4.3169 4.3515 6.0072 1.5042 1.1914 2.1343 4.4453 4.5541 5.0414 5.1062 4.6232 6.5793 3.7290 4.4912 6.2118 1.1253 6.7780 4.5675 4.7985 5.5372 5.4564 8.9429 5.6203 2.8704 1.6615 4.0334 1.1626 1.1166 4.6414 1.6275 4.2855 1.3931 1.3293 1.7574 1.8530 1.2103 2.1960 1.2152 2.2794 3.8850 2.3261 3.0422 1.2826 1.7176 1.1501 1.9308 1.0758 1.6404 2.7942 1.7900 1.2364 1.2435 1.2591 1.2652 1.3422 7.4762 1.2043 1.2045 1.1703 2.1850 1.4587 1.0917 1.0902 1.0423 1.0435 2.1397 1.0479 1.0441 1.0484 1.3883 6.7682 6.7394 9.6194 1.0353 1.0353 1.0352 1.0576 1.0573 1.1028 1.1025 1.1035 1.0892 1.0961 1.0989 1.1054 1.1055 1.0985 1.0855 1.0902 1.0955 1.0999 1.0772 0.0004 0.0006 0.0022 0.0019 0.0039 0.0033 0.0063 0.0094 0.0122 0.0302 0.0071 0.0487 0.0549 0.0688 0.1023 0.1507 0.0480 0.0393 0.0728 0.1677 0.2434 0.3364 0.3775 0.3467 0.7741 0.4856 0.7235 1.1964 0.2296 1.4543 1.0296 1.1061 1.3883 1.4810 2.4951 1.6864 0.9735 0.5821 1.4551 0.4265 0.4128 1.9004 0.7159 1.9889 0.7377 0.7581 1.0244 1.0839 0.7550 1.3821 0.7674 1.5130 2.5962 1.5704 2.0970 0.9596 1.3285 0.9061 1.5297 0.8667 1.3705 2.4502 1.5962 1.1178 1.1329 1.2116 1.2258 1.3123 8.4725 1.3774 1.3821 1.4140 2.6537 1.8255 1.3696 1.3767 1.3272 1.3294 2.7354 1.3572 1.3543 1.3611 1.8745 10.0465 10.2592 16.4403 5.4275 5.4333 5.4334 5.6534 5.6631 6.0922 6.1365 6.1466 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