Gaussian 09 GINC-KIMIK2032 CBGUSER 000038110 EM64L-G09RevD.01 6-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 236.13939999999985 0 1 AuxInfo=1/0/N:7,8,9,14,15,16,17,10,11,13,18,12,5,6,2,3,4,1/E:(2,3)(4,5)(6,7)(8,9)(16,17)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,15.1,16.1,17.1/rA:32OO1O1O1NNCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s1;s3s4;;s7;s7;s5s8;s5s9;s1s2;s12;s13;s13;s14;s15;s6s16s17;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6447.inp" -scrdir="/scratch/" chk=000038110.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000038110 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 3 4 5 5 6 7 7 7 7 8 8 8 9 9 9 10 10 11 11 12 13 13 14 14 15 15 16 16 17 17 5 12 12 6 6 10 11 18 8 9 19 20 10 21 22 11 23 24 25 26 27 28 13 14 15 16 29 17 30 18 31 18 32 1.4518 1.3599 1.222 1.2549 1.2549 1.4653 1.4652 1.4197 1.5271 1.5271 1.0954 1.097 1.5295 1.0958 1.0974 1.5294 1.0976 1.0959 1.0981 1.0961 1.0944 1.0986 1.486 1.3792 1.3792 1.3949 1.0859 1.3949 1.0858 1.3949 1.0871 1.3949 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 1 1 10 3 3 4 8 8 8 9 9 19 7 7 7 10 10 21 7 7 7 11 11 23 5 5 5 8 8 25 5 5 5 9 9 27 1 1 2 12 12 14 13 13 16 13 13 17 14 14 18 15 15 18 6 6 16 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 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 12 10 11 11 4 18 18 9 19 20 19 20 20 10 21 22 21 22 22 11 23 24 23 24 24 8 25 26 25 26 26 9 27 28 27 28 28 2 13 13 14 15 15 16 29 29 17 30 30 18 31 31 18 32 32 16 17 17 109.717 105.0512 105.062 111.1881 122.0185 118.9891 118.9924 110.8306 110.0834 109.3352 110.0887 109.3412 107.0798 111.2283 109.7211 109.3979 109.809 109.6131 106.9745 111.2327 109.4353 109.5832 109.662 109.8449 106.9862 110.2977 111.2223 109.4199 109.7331 108.8034 107.2853 110.2916 113.1313 111.1533 105.7154 109.2116 107.1122 126.9978 110.1485 122.8533 118.9 118.817 122.283 118.8583 121.7835 119.3579 118.8626 122.6639 118.468 120.0037 117.9689 122.0274 119.9975 117.9914 122.0107 119.9937 120.0113 119.9949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 5 5 1 1 1 11 11 11 1 1 1 10 10 10 3 3 4 4 9 9 9 19 19 19 20 20 20 8 8 8 19 19 19 20 20 20 7 7 7 21 21 21 22 22 22 7 7 7 23 23 23 24 24 24 1 1 2 2 12 12 15 15 12 12 14 14 13 13 29 29 13 13 30 30 14 14 31 31 15 15 32 32 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 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 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 5 5 12 12 10 10 10 10 10 10 11 11 11 11 11 11 18 18 18 18 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 10 11 2 13 8 25 26 8 25 26 9 27 28 9 27 28 16 17 16 17 10 21 22 10 21 22 10 21 22 11 23 24 11 23 24 11 23 24 5 25 26 5 25 26 5 25 26 5 27 28 5 27 28 5 27 28 14 15 14 15 16 29 16 29 17 30 17 30 18 31 18 31 18 32 18 32 6 17 6 17 6 16 6 16 179.9995 62.6155 30.199 -150.0016 -174.4208 -52.4281 65.9233 -61.2892 60.7035 179.0549 174.418 -67.4194 53.1363 61.2932 179.4558 -59.9884 -0.0047 179.909 179.9789 -0.1074 -51.4471 -173.1457 69.7879 -173.4793 64.822 -52.2444 69.1528 -52.5458 -169.6122 51.4566 -69.8675 173.1099 173.4858 52.1617 -64.8609 -69.1397 169.5362 52.5136 56.0869 -66.7812 176.1152 177.7343 54.8662 -62.2374 -65.022 172.1099 55.0062 -56.1015 -178.7263 66.3289 65.09 -57.5348 -172.4796 -177.6023 59.773 -55.1719 -149.811 30.2525 29.9983 -149.9382 -179.9307 0.2608 0.0035 -179.805 179.9307 0.7899 -0.0036 -179.1443 0.0053 -179.9786 179.8185 -0.1654 -0.0051 -179.7941 179.172 -0.617 179.8998 -0.0139 -0.117 179.9694 -179.8999 0.0138 -0.1196 179.7941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 185 192 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 32 32 32 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= 9316 NPrTT= 48006 LenC2= 8009 LenP2D= 26234. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 5.32D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00363 0.00614 0.00652 0.01093 0.01196 0.01430 0.01905 0.01957 0.02134 0.02152 0.02157 0.02185 0.02206 0.02248 0.02260 0.02338 0.02376 0.02553 0.04098 0.04213 0.04604 0.04868 0.05035 0.05093 0.05601 0.05970 0.06023 0.06272 0.06631 0.07954 0.08037 0.08080 0.08472 0.08620 0.08812 0.08942 0.10015 0.11983 0.12242 0.14695 0.15385 0.15770 0.15984 0.15999 0.16008 0.17897 0.21743 0.22003 0.22714 0.23856 0.24872 0.24986 0.25000 0.25016 0.25021 0.27972 0.28245 0.28839 0.28858 0.29203 0.30442 0.33762 0.33883 0.33961 0.33976 0.34021 0.34113 0.34141 0.34148 0.34205 0.34381 0.35001 0.35147 0.35159 0.35284 0.35369 0.35600 0.36071 0.40013 0.41615 0.42587 0.43461 0.46481 0.46880 0.48954 0.49725 0.51367 0.79189 0.81457 0.94191 RFO step: Lambda=-2.31216772D-07. 1 2 0.00101941 0.00000055 0.00000163 0.00000160 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 2.89624 2.65158 2.36263 2.43897 2.43963 2.82175 2.83422 2.81029 2.92188 2.92129 2.08943 2.09637 2.92249 2.08994 2.09090 2.92201 2.09054 2.08980 2.10648 2.08350 2.08128 2.10551 2.83638 2.68262 2.68343 2.65758 2.06794 2.65921 2.06470 2.66908 2.06519 2.66897 2.06519 1.98704 1.79158 1.87397 1.94300 2.16706 2.05830 2.05782 1.92340 1.92464 1.91054 1.92618 1.91083 1.86736 1.93463 1.93866 1.91659 1.89527 1.90002 1.87732 1.93805 1.91820 1.93927 1.89693 1.89371 1.87606 1.88038 1.94277 1.88329 1.92172 1.93808 1.89760 1.87852 1.88147 1.93328 1.93245 1.92797 1.90957 2.18117 1.92581 2.17602 2.04865 2.13832 2.09621 2.10064 2.06861 2.11393 2.09636 2.08497 2.10186 2.06734 2.12872 2.08713 2.07076 2.12784 2.08459 2.07490 2.07321 2.13507 -2.80939 1.42417 -0.14449 3.01723 -3.13080 -1.02225 1.05853 -1.13086 0.97769 3.05847 3.07450 -1.12354 0.96516 1.12636 -3.07168 -0.98298 0.00348 -3.13767 -3.13826 0.00377 -0.94314 -3.05186 1.15693 -3.07393 1.10053 -0.97386 1.15936 -0.94937 -3.02376 0.94189 -1.15758 3.05136 3.07177 0.97230 -1.10194 -1.16043 3.02329 0.94904 1.02022 -1.10147 3.07907 -3.12874 1.03275 -1.06989 -1.08967 3.07181 0.96917 -1.01265 -3.06502 1.10002 1.09938 -0.95299 -3.07113 3.13441 1.08204 -1.03610 3.12276 -0.02253 0.00123 3.13912 3.13581 -0.00312 -0.00218 -3.14111 -3.13639 0.00400 0.00141 -3.14139 0.00218 -3.13970 3.14103 -0.00085 -0.00068 3.14121 -3.14105 0.00083 3.14058 -0.00147 -0.00073 3.14040 -3.14133 0.00073 -0.00002 -3.14115 -0.00012 -0.00026 0.00007 0.00004 0.00006 -0.00004 -0.00012 -0.00008 -0.00002 -0.00001 0.00000 -0.00003 -0.00003 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00004 0.00000 -0.00004 0.00000 0.00000 -0.00001 0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00004 0.00002 -0.00002 0.00003 -0.00003 0.00001 0.00002 -0.00003 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00004 -0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00016 0.00002 0.00004 0.00004 -0.00004 -0.00006 -0.00003 -0.00003 0.00000 -0.00001 0.00001 -0.00005 0.00001 0.00001 -0.00002 0.00000 0.00001 0.00003 0.00001 0.00002 0.00004 -0.00002 -0.00001 -0.00002 -0.00006 0.00000 -0.00005 0.00000 -0.00003 0.00000 -0.00002 0.00000 0.00000 0.00002 0.00015 0.00011 -0.00002 0.00003 0.00003 0.00001 -0.00007 0.00007 -0.00007 0.00004 0.00002 0.00009 -0.00002 0.00001 -0.00007 0.00001 -0.00002 0.00005 -0.00001 0.00002 -0.00002 -0.00005 0.00000 0.00010 -0.00004 -0.00003 0.00006 -0.00005 -0.00004 0.00007 0.00001 -0.00002 -0.00007 0.00004 -0.00003 0.00007 -0.00014 0.00006 -0.00001 0.00003 -0.00001 0.00001 0.00004 -0.00006 0.00001 0.00001 -0.00002 -0.00001 -0.00002 0.00003 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00066 -0.00086 -0.00036 0.00023 0.00004 0.00015 0.00006 0.00027 0.00038 0.00029 -0.00006 -0.00010 -0.00014 -0.00022 -0.00026 -0.00030 -0.00013 -0.00010 0.00019 0.00022 0.00014 0.00018 0.00022 0.00026 0.00030 0.00034 0.00024 0.00028 0.00032 -0.00010 -0.00010 -0.00011 -0.00022 -0.00022 -0.00023 -0.00022 -0.00022 -0.00022 -0.00022 -0.00026 -0.00022 -0.00023 -0.00028 -0.00023 -0.00029 -0.00034 -0.00030 0.00012 0.00010 0.00016 0.00012 0.00011 0.00017 0.00008 0.00007 0.00013 -0.00051 -0.00044 0.00008 0.00015 0.00013 0.00017 0.00006 0.00010 -0.00003 -0.00002 0.00005 0.00005 -0.00009 -0.00012 -0.00013 -0.00016 -0.00012 -0.00011 -0.00012 -0.00011 0.00005 0.00002 0.00007 0.00004 0.00006 0.00009 0.00005 0.00008 -0.00038 -0.00049 0.00005 0.00003 0.00004 -0.00014 -0.00035 -0.00024 -0.00008 -0.00006 0.00001 -0.00010 -0.00010 0.00003 -0.00004 -0.00001 0.00001 -0.00002 -0.00003 0.00001 -0.00002 0.00002 -0.00004 0.00000 -0.00007 0.00006 0.00000 0.00002 0.00003 0.00004 -0.00003 0.00003 -0.00002 0.00028 0.00020 -0.00006 0.00024 -0.00010 0.00004 0.00006 -0.00012 -0.00003 0.00003 -0.00005 0.00009 0.00009 0.00004 -0.00003 -0.00011 -0.00001 0.00013 -0.00002 0.00015 -0.00001 -0.00004 0.00005 -0.00016 0.00000 0.00019 0.00006 0.00007 -0.00008 -0.00011 -0.00013 0.00000 0.00009 0.00021 -0.00006 -0.00013 -0.00010 0.00006 0.00013 -0.00018 0.00005 -0.00002 -0.00003 0.00003 -0.00003 0.00000 0.00003 -0.00002 0.00000 0.00000 0.00002 -0.00002 0.00004 0.00001 -0.00004 0.00004 0.00002 -0.00007 -0.00018 -0.00052 0.00053 -0.00012 0.00024 0.00030 0.00023 0.00038 0.00045 0.00037 -0.00009 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0.00011 0.00014 -0.00005 -0.00010 -0.00008 0.00014 -0.00005 0.00020 -0.00002 -0.00001 0.00003 -0.00021 0.00000 0.00029 0.00002 0.00004 -0.00002 -0.00016 -0.00017 0.00007 0.00009 0.00020 -0.00013 -0.00009 -0.00013 0.00014 -0.00001 -0.00012 0.00003 0.00001 -0.00004 0.00004 0.00002 -0.00006 0.00003 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00003 -0.00001 -0.00003 0.00003 0.00003 -0.00006 -0.00084 -0.00138 0.00017 0.00012 0.00028 0.00045 0.00029 0.00065 0.00083 0.00066 -0.00015 -0.00021 -0.00019 -0.00063 -0.00070 -0.00068 0.00002 -0.00001 0.00029 0.00026 0.00020 0.00024 0.00039 0.00048 0.00052 0.00068 0.00035 0.00039 0.00054 -0.00001 -0.00017 -0.00015 -0.00028 -0.00044 -0.00042 -0.00014 -0.00030 -0.00028 -0.00047 -0.00066 -0.00034 -0.00049 -0.00068 -0.00036 -0.00051 -0.00071 -0.00038 0.00020 0.00011 0.00043 0.00032 0.00024 0.00055 0.00022 0.00014 0.00045 -0.00046 -0.00043 -0.00051 -0.00048 0.00015 0.00020 0.00012 0.00017 -0.00018 -0.00007 -0.00014 -0.00004 0.00001 -0.00017 -0.00003 -0.00021 0.00003 -0.00003 -0.00008 -0.00013 -0.00017 -0.00013 0.00001 0.00004 0.00015 0.00012 0.00020 0.00017 2.89584 2.65093 2.36271 2.43903 2.43971 2.82157 2.83381 2.81002 2.92177 2.92123 2.08943 2.09627 2.92235 2.08998 2.09086 2.92198 2.09055 2.08979 2.10647 2.08352 2.08128 2.10558 2.83632 2.68261 2.68333 2.65758 2.06795 2.65918 2.06473 2.66909 2.06516 2.66898 2.06517 1.98732 1.79180 1.87407 1.94336 2.16693 2.05836 2.05790 1.92329 1.92455 1.91064 1.92607 1.91096 1.86746 1.93477 1.93862 1.91648 1.89519 1.90016 1.87727 1.93825 1.91819 1.93926 1.89696 1.89350 1.87606 1.88067 1.94279 1.88333 1.92170 1.93792 1.89743 1.87860 1.88156 1.93347 1.93232 1.92788 1.90944 2.18131 1.92579 2.17589 2.04869 2.13833 2.09617 2.10068 2.06863 2.11387 2.09639 2.08496 2.10184 2.06733 2.12871 2.08714 2.07079 2.12783 2.08456 2.07494 2.07324 2.13501 -2.81024 1.42279 -0.14432 3.01735 -3.13052 -1.02180 1.05882 -1.13020 0.97852 3.05913 3.07435 -1.12375 0.96496 1.12573 -3.07237 -0.98366 0.00350 -3.13768 -3.13798 0.00403 -0.94294 -3.05163 1.15732 -3.07345 1.10105 -0.97318 1.15970 -0.94898 -3.02322 0.94187 -1.15774 3.05121 3.07148 0.97186 -1.10236 -1.16058 3.02299 0.94876 1.01976 -1.10213 3.07874 -3.12923 1.03206 -1.07025 -1.09019 3.07111 0.96879 -1.01245 -3.06491 1.10045 1.09970 -0.95275 -3.07058 3.13463 1.08218 -1.03565 3.12230 -0.02296 0.00071 3.13864 3.13596 -0.00292 -0.00206 -3.14094 -3.13656 0.00393 0.00127 -3.14143 0.00219 -3.13987 3.14100 -0.00106 -0.00065 3.14118 -3.14113 0.00070 3.14041 -0.00161 -0.00072 3.14044 -3.14118 0.00084 0.00018 -3.14098 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000262 0.000028 0.004068 0.001019 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.556666e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 3 4 5 5 6 7 7 7 7 8 8 8 9 9 9 10 10 11 11 12 13 13 14 14 15 15 16 16 17 17 5 12 12 6 6 10 11 18 8 9 19 20 10 21 22 11 23 24 25 26 27 28 13 14 15 16 29 17 30 18 31 18 32 1.5326 1.4032 1.2503 1.2906 1.291 1.4932 1.4998 1.4871 1.5462 1.5459 1.1057 1.1094 1.5465 1.1059 1.1065 1.5463 1.1063 1.1059 1.1147 1.1025 1.1014 1.1142 1.501 1.4196 1.42 1.4063 1.0943 1.4072 1.0926 1.4124 1.0929 1.4124 1.0928 -DE/DX = -0.0001|-DE/DX = -0.0003|-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 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 5 1 1 10 3 3 4 8 8 8 9 9 19 7 7 7 10 10 21 7 7 7 11 11 23 5 5 5 8 8 25 5 5 5 9 9 27 1 1 2 12 12 14 13 13 16 13 13 17 14 14 18 15 15 18 6 6 16 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 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 12 10 11 11 4 18 18 9 19 20 19 20 20 10 21 22 21 22 22 11 23 24 23 24 24 8 25 26 25 26 26 9 27 28 27 28 28 2 13 13 14 15 15 16 29 29 17 30 30 18 31 31 18 32 32 16 17 17 113.8489 102.6497 107.3707 111.326 124.1633 117.9322 117.9045 110.2027 110.274 109.4661 110.3623 109.4826 106.9917 110.8462 111.0773 109.8123 108.5907 108.863 107.5625 111.0421 109.9048 111.1119 108.6861 108.5015 107.4905 107.7378 111.3125 107.9044 110.1062 111.0438 108.7245 107.6314 107.8 110.7685 110.7213 110.4646 109.4103 124.9721 110.3406 124.6765 117.3791 122.5167 120.1038 120.3579 118.5227 121.1192 120.1123 119.46 120.4277 118.4498 121.9664 119.5837 118.6456 121.9161 119.4383 118.8833 118.7864 122.3304 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 5 5 1 1 1 11 11 11 1 1 1 10 10 10 3 3 4 4 9 9 9 19 19 19 20 20 20 8 8 8 19 19 19 20 20 20 7 7 7 21 21 21 22 22 22 7 7 7 23 23 23 24 24 24 1 1 2 2 12 12 15 15 12 12 14 14 13 13 29 29 13 13 30 30 14 14 31 31 15 15 32 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 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 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 5 5 12 12 10 10 10 10 10 10 11 11 11 11 11 11 18 18 18 18 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 10 11 2 13 8 25 26 8 25 26 9 27 28 9 27 28 16 17 16 17 10 21 22 10 21 22 10 21 22 11 23 24 11 23 24 11 23 24 5 25 26 5 25 26 5 25 26 5 27 28 5 27 28 5 27 28 14 15 14 15 16 29 16 29 17 30 17 30 18 31 18 31 18 32 18 32 6 17 6 17 6 16 6 -160.9664 81.5987 -8.2787 172.8747 -179.3817 -58.5707 60.6493 -64.7935 56.0175 175.2375 176.1557 -64.3741 55.2994 64.5358 -175.994 -56.3206 0.1996 -179.775 -179.8093 0.2162 -54.0377 -174.8587 66.2873 -176.1231 63.0558 -55.7982 66.4262 -54.3948 -173.2489 53.966 -66.3244 174.8302 175.9993 55.7088 -63.1366 -66.488 173.2216 54.3762 58.4545 -63.1098 176.4178 -179.2637 59.172 -61.3004 -62.4337 176.002 55.5296 -58.0206 -175.6129 63.0265 62.9899 -54.6025 -175.9631 179.5886 61.9962 -59.3644 178.9211 -1.2909 0.0704 179.8584 179.6685 -0.1787 -0.1249 -179.9721 -179.7017 0.2291 0.0807 -179.9885 0.1246 -179.8918 179.9678 -0.0486 -0.0388 179.9779 -179.9689 0.0478 179.942 -0.0844 -0.042 179.9316 -179.9848 0.0416 -0.001 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 236.13939999999985 AuxInfo=1/0/N:7,8,9,14,15,16,17,10,11,13,18,12,5,6,2,3,4,1/E:(2,3)(4,5)(6,7)(8,9)(16,17)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,15.1,16.1,17.1/rA:32OO1O1O1NNCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s1;s3s4;;s7;s7;s5s8;s5s9;s1s2;s12;s13;s13;s14;s15;s6s16s17;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.311399 0.000000 7.120052 6.956825 0.000000 6.771084 7.231873 2.195298 0.000000 1.451840 2.682790 8.428107 8.029763 0.000000 6.263888 6.409284 1.254857 1.254921 7.560749 0.000000 4.187732 5.234337 10.694197 9.927721 2.905825 9.697499 0.000000 3.695610 5.057666 10.646449 9.948040 2.457909 9.670396 1.527053 0.000000 3.695530 4.142938 9.840689 9.291715 2.457669 8.934812 1.527068 2.514421 0.000000 2.315117 4.095158 9.271509 8.613709 1.465283 8.306201 2.522427 1.529497 2.901403 0.000000 2.315194 2.946043 8.371906 7.877453 1.465170 7.472224 2.522449 2.901557 1.529428 2.417785 0.000000 1.359899 1.221968 6.367324 6.367308 2.299860 5.663787 5.009494 4.750292 4.130877 3.537421 2.687904 0.000000 2.334466 2.381515 4.910079 4.910398 3.562823 4.177775 6.081612 5.914100 5.228252 4.596168 3.711819 1.486013 0.000000 3.552771 2.879515 4.121550 4.721562 4.744574 3.713956 7.341864 7.165377 6.372555 5.860646 4.901832 2.468072 1.379192 0.000000 2.699108 3.546558 4.721452 4.122036 3.910250 3.714095 6.041085 5.958771 5.388312 4.625704 3.895325 2.467010 1.379183 2.415824 0.000000 4.677267 4.253168 2.727438 3.569813 5.944223 2.437473 8.421937 8.298322 7.490970 6.950024 6.003883 3.746945 2.388477 1.394863 2.789594 0.000000 4.066957 4.730390 3.569891 2.727903 5.302186 2.437706 7.315790 7.281934 6.673775 5.945832 5.214636 3.746309 2.388551 2.789698 1.394896 2.415918 0.000000 4.882280 5.013220 2.305908 2.306000 6.175413 1.419747 8.410628 8.348969 7.621019 6.986191 6.134270 4.244041 2.758029 2.416013 2.415984 1.394856 1.394877 0.000000 5.221854 6.084242 11.739403 10.982725 3.872269 10.753325 1.095448 2.163502 2.163582 3.470276 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0.97042 0.74516 0.03577 0.17638 0.20953 1.17434 0.81394 0.75396 0.55898 0.94799 0.94189 0.74927 0.09551 0.06506 0.21622 1.17435 0.81400 0.75542 0.55887 0.96162 0.92989 0.73945 0.14121 0.08359 0.21033 1.17435 0.81399 0.75562 0.54927 0.92285 0.96878 0.73935 0.06126 0.17737 0.21135 1.17429 0.81396 0.77273 0.29607 0.82080 0.95365 0.84783 -0.07295 -0.21158 0.21323 0.51913 0.25242 0.51828 0.28252 0.51680 0.27198 0.51538 0.26031 0.51471 0.25824 0.51674 0.27291 0.51766 0.28978 0.51796 0.23731 0.51813 0.21845 0.51756 0.28728 0.51292 0.20294 0.51449 0.21913 0.51002 0.19533 0.51050 0.19814 -5.4452 1.7821 0.1693 5.7319 -123.3683 -108.2309 -102.9314 -17.3492 -2.1925 0.6118 -11.8581 3.2793 8.5788 -17.3492 -2.1925 0.6118 -226.4755 -7.7944 -3.4669 20.4629 -26.7150 -8.1733 8.7831 -1.7271 -6.9336 1.1310 -8418.9098 -852.6181 -412.7264 -216.2866 -32.6628 -42.1226 9.5371 19.2600 5.2522 -1466.8847 -1253.7326 -214.3558 -18.0835 8.9104 21.5969 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 236.13939999999985 AuxInfo=1/0/N:7,8,9,14,15,16,17,10,11,13,18,12,5,6,2,3,4,1/E:(2,3)(4,5)(6,7)(8,9)(16,17)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,15.1,16.1,17.1/rA:32OO1O1O1NNCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s1;s3s4;;s7;s7;s5s8;s5s9;s1s2;s12;s13;s13;s14;s15;s6s16s17;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.354364 0.000000 7.327638 7.052844 0.000000 6.933848 7.406338 2.281181 0.000000 1.532626 2.770715 8.791931 8.457608 0.000000 6.447516 6.544996 1.290646 1.290997 7.953570 0.000000 4.288325 5.384682 11.596863 11.092164 2.910559 10.702173 0.000000 3.755165 5.139967 11.006063 10.399552 2.455294 10.066938 1.546191 0.000000 3.807441 4.311838 10.885109 10.651742 2.458700 10.110452 1.545878 2.536008 0.000000 2.362401 4.180056 9.522547 8.858353 1.493206 8.550911 2.546429 1.546517 2.941067 0.000000 2.443541 3.136208 9.385696 9.146047 1.499806 8.600753 2.548956 2.944130 1.546260 2.471435 0.000000 1.403157 1.250252 6.478167 6.499842 2.461058 5.783635 5.302530 4.879467 4.491602 3.632487 3.106451 0.000000 2.384500 2.439528 5.020609 5.018441 3.786224 4.283841 6.621100 6.099596 5.907675 4.694692 4.448870 1.500950 0.000000 3.689712 2.874513 4.181121 4.803509 4.949936 3.780035 7.788456 7.333638 6.906134 6.003277 5.486162 2.495557 1.419583 0.000000 2.754692 3.715822 4.806572 4.179679 4.279595 3.781575 6.954427 6.309212 6.506712 4.785112 5.036801 2.561383 1.420008 2.460443 0.000000 4.836135 4.280436 2.775629 3.653173 6.209405 2.497134 9.049172 8.535765 8.233396 7.129263 6.773221 3.799924 2.451721 1.406329 2.842614 0.000000 4.161866 4.887920 3.652179 2.773141 5.685990 2.495836 8.337894 7.668350 7.899273 6.132407 6.412143 3.842703 2.449820 2.838031 1.407193 2.474538 0.000000 4.995755 5.086220 2.382338 2.382287 6.489987 1.487144 9.265092 8.656034 8.642612 7.157872 7.141966 4.296609 2.796698 2.421818 2.424969 1.412416 1.412356 0.000000 5.333288 6.248936 12.646368 12.174564 3.891096 11.769955 1.105677 2.190435 2.191287 3.507772 3.510124 6.285014 7.647808 8.774753 8.026244 10.064404 9.415209 10.324398 0.000000 4.510017 5.879557 11.688815 11.033886 3.375686 10.735858 1.109351 2.182795 2.182733 2.838304 2.842244 5.636896 6.830286 8.060316 6.999074 9.247995 8.333649 9.343036 1.780471 0.000000 4.528702 6.136159 11.628891 10.840143 3.412383 10.622146 2.200856 1.105950 3.505891 2.169191 3.937570 5.753965 6.853405 8.147970 6.877178 9.276334 8.176096 9.263842 2.566292 2.500984 0.000000 4.078355 5.067705 11.182462 10.729868 2.703035 10.314534 2.185102 1.106457 2.828614 2.173111 3.365515 4.993314 6.278619 7.404242 6.643641 8.649536 8.004437 8.887567 2.501110 3.096499 1.784897 0.000000 4.129286 4.174924 11.056714 10.987400 2.706770 10.359109 2.185873 2.830135 1.106268 3.365092 2.170444 4.593643 6.082002 6.957230 6.841461 8.334622 8.237660 8.873619 2.502977 3.097068 3.854938 2.674016 0.000000 4.602605 4.916710 11.430446 11.252932 3.416162 10.692241 2.200961 3.506139 1.105876 3.933770 2.167748 5.181225 6.556918 7.476654 7.186213 8.792577 8.545356 9.241460 2.568322 2.501339 4.364773 3.853624 1.783863 0.000000 2.585694 4.699062 9.492630 8.638056 2.163826 8.447014 2.822333 2.195334 3.331607 1.114699 2.716717 3.973615 4.839905 6.218168 4.689754 7.241111 5.971735 7.110896 3.843429 2.660906 2.505747 3.100163 4.029255 4.133472 0.000000 2.549175 4.394966 9.211627 8.475830 2.111285 8.218824 3.511139 2.198148 3.938295 1.102543 3.409844 3.733290 4.597464 5.899981 4.558306 6.932971 5.826853 6.876512 4.357978 3.851372 2.527594 2.495239 4.181883 4.976395 1.802005 0.000000 2.678646 2.507389 8.975465 8.989125 2.114792 8.313902 3.508802 3.934377 2.192954 3.406860 1.101366 2.811614 4.164519 4.972158 5.005312 6.300306 6.326158 6.854689 4.354176 3.855015 4.974333 4.171690 2.480841 2.525132 3.703976 4.209143 0.000000 2.650272 3.788521 9.344497 8.923741 2.162392 8.487270 2.830102 3.336171 2.199328 2.712274 1.114190 3.487355 4.590363 5.708399 4.936680 6.879174 6.249289 7.084326 3.852136 2.671620 4.139564 4.031000 3.100890 2.510572 2.478946 3.696746 1.808329 0.000000 4.029749 2.523118 4.860739 5.785565 5.044403 4.676319 7.811155 7.459690 6.772699 6.271568 5.457988 2.658437 2.167096 1.094309 3.441154 2.183117 3.931950 3.426562 8.729715 8.185444 8.364465 7.420221 6.689529 7.288677 6.612097 6.249929 4.776692 5.833614 0.000000 2.393539 4.029802 5.780048 4.845939 3.834209 4.667851 6.292032 5.589314 6.054177 4.043004 4.650948 2.782010 2.176298 3.446083 1.092592 3.935098 2.175149 3.422911 7.370618 6.251107 6.045692 6.038372 6.493703 6.771801 3.808291 3.806817 4.853919 4.440588 4.333753 0.000000 5.825199 4.962145 2.430471 3.974786 7.134641 2.693352 9.972685 9.496458 9.070880 8.129628 7.640452 4.685349 3.454587 2.190761 3.935027 1.092852 3.453289 2.171023 10.964142 10.208306 10.273233 9.553455 9.106818 9.587688 8.283413 7.939883 7.068202 7.791942 2.550489 5.027596 0.000000 4.829086 5.864862 3.970038 2.423820 6.326040 2.688693 8.821743 8.098849 8.536354 6.554095 7.075318 4.747483 3.453138 3.930389 2.191019 3.452253 1.092849 2.169395 9.904424 8.722319 8.481392 8.513662 8.952839 9.189509 6.265350 6.191918 7.110120 6.800641 5.024498 2.538342 4.335074 0.000000 1.4441918 0.1428468 0.1336473 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= 201 201 201 201 201 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 9316 NPrTT= 48006 LenC2= 7809 LenP2D= 25398. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 6.09D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 199 199 199 199 199 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -874.364992919217 -874.392740307575 -0.027747388358 -872.009530738705 2.383209568870 -874.602873330178 -2.593342591474 -874.756456998674 -0.153583668496 -874.808739252265 -0.052282253591 -874.817496247269 -0.008756995004 -874.828954549454 -0.011458302185 -874.831688265874 -0.002733716421 -874.831774572826 -0.000086306951 -874.831846944046 -0.000072371221 -874.831879912109 -0.000032968063 -874.831912189790 -0.000032277681 -874.831922428331 -0.000010238541 -874.831782293451 0.000140134880 -874.831782049227 0.000000244225 -874.831782508983 -0.000000459756 -874.831782562741 -0.000000053759 -874.831782617448 -0.000000054707 -874.831782637421 -0.000000019973 -874.831782638352 -0.000000000930 -874.831782638427 -0.000000000075 -874.831782638454 -0.000000000026 -874.831782638 23 8.722624887536e+02 -4.620627657982e+03 1.585196337160e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953178. IVT= 150902 IEndB= 150902 NGot= 939524096 MDV= 703135479 LenX= 703135479 LenY= 703091774 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.14231815e+00 7.01147246e-01 6.66048796e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.008477139 0.019771626 -0.015559376 -0.016670245 -0.036907793 0.018542927 0.032630202 -0.039207933 0.003218613 0.001428552 0.051310141 -0.001186114 -0.033210236 -0.009099622 0.003561913 0.005604013 0.001826493 0.000153374 -0.002816035 0.002061298 0.001401429 -0.003592974 -0.002654410 0.001922798 -0.006547360 0.000471679 -0.001006250 -0.007414548 0.001151224 -0.012735059 -0.011714619 0.003887636 0.024360319 0.040586521 0.000432484 -0.009097720 -0.034350966 -0.009185549 -0.009741370 0.020153885 -0.012410252 0.002626298 0.012294778 0.024546975 0.000418490 0.006573917 -0.020682234 0.001362078 -0.005022533 0.019674574 0.000385442 -0.025583080 -0.007967116 -0.001726771 -0.006321390 0.001053819 0.002286269 0.002477737 0.007702146 0.001027841 -0.001049212 0.003834918 -0.005931630 -0.001740674 -0.005804771 -0.001278440 -0.000852246 -0.006047134 -0.000413686 0.003250536 0.000800677 0.006291174 0.005773655 0.010449110 0.001653483 0.003060692 -0.003568612 -0.004132203 0.004967894 -0.007185972 -0.004118589 0.005036791 0.011451315 -0.001554855 -0.004533288 -0.004074570 0.000356341 -0.005287179 -0.000657062 -0.001703372 0.007274975 0.001956564 0.000173922 0.007115298 0.003070351 0.000442722 0.051310141 0.013364289 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -874.867521019293 -874.867736013300 -0.000214994006 -874.867735984814 0.000000028486 -874.867737152288 -0.000001167474 -874.867834977375 -0.000097825088 -874.867830888322 0.000004089053 -874.867835233682 -0.000004345360 -874.867835225581 0.000000008101 -874.867835362871 -0.000000137290 -874.867835372096 -0.000000009225 -874.867835372187 -0.000000000091 -874.867835372243 -0.000000000056 -874.867835372254 -0.000000000011 -874.867835372 13 8.708358938957e+02 -4.534391699980e+03 1.543265796853e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953178. IVT= 150902 IEndB= 150902 NGot= 939524096 MDV= 703135479 LenX= 703135479 LenY= 703091774 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= 21736 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 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 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 N 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 1.13257 0.85903 0.96427 0.93278 0.93100 1.15455 1.26692 0.22233 0.34770 0.46790 1.13254 0.85913 0.97774 0.85706 1.28886 1.06828 1.01517 0.41239 0.25643 0.35896 1.13277 0.85882 0.99210 0.93106 1.17009 1.06560 1.04850 0.34150 0.29665 0.36481 1.13277 0.85882 0.99197 0.93065 1.34339 0.92193 1.01921 0.43573 0.21968 0.34936 1.16001 0.83007 0.89249 0.83976 0.66408 1.16044 0.98954 0.05792 0.27339 0.10050 1.15967 0.83046 0.89538 0.64615 1.00269 0.94555 0.95883 0.17223 0.07655 0.28536 1.17429 0.81429 0.72383 0.61295 0.90594 0.89252 0.85832 0.20005 0.14711 0.07323 1.17429 0.81425 0.72467 0.62494 0.84155 0.93300 0.88567 0.06123 0.20391 0.12767 1.17429 0.81424 0.72421 0.62822 0.83971 0.90559 0.91571 0.05547 0.15758 0.18433 1.17434 0.81415 0.73737 0.62492 0.88149 0.84228 0.90690 0.09233 0.13640 0.17642 1.17434 0.81416 0.73614 0.63600 0.89108 0.95812 0.78251 0.09473 0.23000 0.06451 1.17459 0.81387 0.80432 0.22579 0.89038 0.81165 0.75474 0.07575 0.09191 0.15747 1.17439 0.81387 0.75838 0.48624 0.89211 0.91428 0.78948 -0.05381 -0.18899 0.17871 1.17440 0.81401 0.75479 0.57533 0.91432 0.93454 0.75799 0.03090 0.15762 0.21000 1.17439 0.81399 0.75379 0.57971 0.93746 0.91361 0.75707 0.07041 0.10513 0.20268 1.17438 0.81404 0.75560 0.56411 0.94917 0.90688 0.75937 0.11669 0.10800 0.19998 1.17438 0.81404 0.75525 0.55889 0.91879 0.93125 0.76554 0.06480 0.15218 0.21002 1.17443 0.81399 0.77232 0.35758 0.77942 0.94093 0.84290 -0.07329 -0.17252 0.17602 0.51447 0.26260 0.51280 0.29063 0.51261 0.27965 0.51119 0.26745 0.51077 0.26563 0.51231 0.27852 0.51066 0.29320 0.51498 0.24559 0.51324 0.22470 0.51049 0.29242 0.50790 0.20973 0.51052 0.21201 0.50582 0.20326 0.50608 0.20500 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 O O O O N N C C C C C C C C C C C C H H H H H H H H H H H H H H -0.279041 -0.226562 -0.201892 -0.203501 0.031803 0.027122 -0.402560 -0.391190 -0.399347 -0.386614 -0.381577 0.199520 0.235355 -0.323890 -0.308243 -0.348235 -0.345135 0.388218 0.222929 0.196572 0.207746 0.221357 0.223598 0.209168 0.196140 0.239430 0.262057 0.197095 0.282375 0.277471 0.290911 0.288917 0.00000 -2.43969875e+00 7.66674546e-01 2.36548423e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.2011 1.9487 0.6012 6.5278 -123.3188 -106.0515 -102.7038 -12.0475 2.5400 -0.5422 -12.6274 4.6399 7.9876 -12.0475 2.5400 -0.5422 -319.0366 -11.5787 -1.4028 8.3077 -17.5195 31.3213 -5.1630 -4.7534 -2.1832 5.0423 -9984.4370 -717.2679 -437.9735 -26.0488 435.8843 97.7011 113.4650 288.0901 116.3414 -1617.8467 -1491.2803 -195.8569 58.0188 125.6476 42.5957 0 -874.8678354 4.5E-9 5.548E-5 -9.3881992,3.449646,5.9385532,-8.9570066,1.8884464,-0.4031029 C01 [X(C12H14N2O4)] -2.4396988 0.7666745 0.2365484 @ 0.000043667 -0.000254631 0.000066776 0.000001148 -0.000072523 0.000011091 0.000043773 -0.000016231 0.000009571 0.000036313 0.000050829 -0.000006682 0.000062362 0.000124078 0.000081564 -0.000155536 -0.000043112 -0.000007817 -0.000000841 0.000035268 0.000018977 0.000042231 -0.000011464 0.000016312 -0.000004922 0.000014513 -0.000033785 -0.000028218 -0.000073768 0.000034309 0.000066482 -0.000043356 -0.000121665 -0.000118454 0.000303580 -0.000059129 -0.000031177 0.000009623 -0.000010894 0.000000923 0.000010775 -0.000004193 0.000015443 -0.000043572 0.000006424 0.000005610 -0.000025298 0.000000342 -0.000028046 0.000011856 0.000003222 0.000090174 0.000020897 -0.000006894 0.000000873 -0.000015991 -0.000001284 -0.000003826 -0.000026252 -0.000011319 -0.000004118 0.000011879 0.000000715 -0.000013536 0.000013753 0.000010400 -0.000002695 -0.000002987 0.000000771 0.000013800 0.000001470 0.000002031 0.000000966 0.000001273 -0.000012369 -0.000007628 0.000009770 -0.000002521 -0.000004703 0.000000818 0.000004689 -0.000004205 -0.000000702 0.000026818 -0.000001420 -0.000003144 -0.000007060 -0.000014564 0.000008495 -0.000001847 -0.000002823 0.000010149 -0.000006739 0.000002946 -0.000005995 0.000000187 236.13939999999985 AuxInfo=1/0/N:7,8,9,14,15,16,17,10,11,13,18,12,5,6,2,3,4,1/E:(2,3)(4,5)(6,7)(8,9)(16,17)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,15.1,16.1,17.1/rA:32OO1O1O1NNCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s1;s3s4;;s7;s7;s5s8;s5s9;s1s2;s12;s13;s13;s14;s15;s6s16s17;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000038110 EM64L-G09RevD.01 6-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C12H14N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 236.13939999999985 0 1 AuxInfo=1/0/N:7,8,9,14,15,16,17,10,11,13,18,12,5,6,2,3,4,1/E:(2,3)(4,5)(6,7)(8,9)(16,17)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,15.1,16.1,17.1/rA:32OO1O1O1NNCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s1;s3s4;;s7;s7;s5s8;s5s9;s1s2;s12;s13;s13;s14;s15;s6s16s17;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7099.inp" -scrdir="/scratch/" chk=000038110-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 000038110 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000301 0.000070 0.040617 0.013157 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.996898e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1245.4221744707 208 488 208 66 66 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 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 0 236.13939999999985 AuxInfo=1/0/N:7,8,9,14,15,16,17,10,11,13,18,12,5,6,2,3,4,1/E:(2,3)(4,5)(6,7)(8,9)(16,17)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,15.1,16.1,17.1/rA:32OO1O1O1NNCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s1;s3s4;;s7;s7;s5s8;s5s9;s1s2;s12;s13;s13;s14;s15;s6s16s17;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.354364 0.000000 7.327638 7.052845 0.000000 6.933849 7.406339 2.281180 0.000000 1.532625 2.770715 8.791931 8.457608 0.000000 6.447516 6.544996 1.290646 1.290997 7.953570 0.000000 4.288325 5.384683 11.596863 11.092164 2.910559 10.702173 0.000000 3.755166 5.139967 11.006063 10.399552 2.455294 10.066937 1.546192 0.000000 3.807441 4.311838 10.885109 10.651743 2.458701 10.110452 1.545878 2.536008 0.000000 2.362400 4.180057 9.522547 8.858353 1.493206 8.550910 2.546429 1.546517 2.941067 0.000000 2.443541 3.136207 9.385696 9.146047 1.499806 8.600752 2.548956 2.944130 1.546261 2.471435 0.000000 1.403156 1.250254 6.478166 6.499842 2.461058 5.783634 5.302530 4.879468 4.491603 3.632487 3.106451 0.000000 2.384500 2.439529 5.020609 5.018441 3.786224 4.283841 6.621100 6.099596 5.907675 4.694692 4.448869 1.500949 0.000000 3.689712 2.874512 4.181122 4.803509 4.949935 3.780035 7.788455 7.333637 6.906134 6.003277 5.486161 2.495556 1.419583 0.000000 2.754692 3.715823 4.806571 4.179679 4.279595 3.781574 6.954427 6.309213 6.506713 4.785113 5.036800 2.561382 1.420008 2.460443 0.000000 4.836136 4.280436 2.775629 3.653173 6.209405 2.497133 9.049172 8.535766 8.233397 7.129263 6.773221 3.799924 2.451722 1.406329 2.842613 0.000000 4.161866 4.887920 3.652179 2.773141 5.685990 2.495836 8.337894 7.668350 7.899274 6.132407 6.412143 3.842703 2.449820 2.838031 1.407192 2.474539 0.000000 4.995755 5.086220 2.382338 2.382287 6.489987 1.487143 9.265093 8.656034 8.642613 7.157871 7.141966 4.296609 2.796698 2.421818 2.424969 1.412416 1.412356 0.000000 5.333288 6.248936 12.646368 12.174564 3.891096 11.769955 1.105677 2.190435 2.191286 3.507772 3.510124 6.285014 7.647808 8.774753 8.026244 10.064404 9.415209 10.324399 0.000000 4.510017 5.879558 11.688816 11.033887 3.375686 10.735858 1.109351 2.182795 2.182732 2.838305 2.842244 5.636896 6.830286 8.060316 6.999075 9.247995 8.333649 9.343037 1.780471 0.000000 4.528702 6.136159 11.628890 10.840143 3.412382 10.622145 2.200856 1.105950 3.505891 2.169191 3.937570 5.753964 6.853405 8.147970 6.877178 9.276334 8.176096 9.263841 2.566292 2.500984 0.000000 4.078355 5.067705 11.182462 10.729868 2.703034 10.314533 2.185102 1.106456 2.828614 2.173111 3.365515 4.993314 6.278619 7.404241 6.643641 8.649536 8.004436 8.887567 2.501110 3.096499 1.784897 0.000000 4.129285 4.174924 11.056714 10.987400 2.706770 10.359109 2.185873 2.830135 1.106267 3.365092 2.170444 4.593643 6.082002 6.957230 6.841461 8.334622 8.237660 8.873619 2.502977 3.097067 3.854938 2.674015 0.000000 4.602604 4.916709 11.430446 11.252932 3.416161 10.692240 2.200960 3.506138 1.105875 3.933769 2.167748 5.181225 6.556917 7.476654 7.186213 8.792577 8.545355 9.241460 2.568322 2.501339 4.364772 3.853623 1.783863 0.000000 2.585695 4.699063 9.492630 8.638056 2.163826 8.447014 2.822333 2.195334 3.331607 1.114699 2.716717 3.973615 4.839906 6.218168 4.689755 7.241111 5.971736 7.110896 3.843429 2.660906 2.505746 3.100162 4.029255 4.133472 0.000000 2.549175 4.394966 9.211628 8.475830 2.111284 8.218824 3.511139 2.198148 3.938294 1.102543 3.409843 3.733290 4.597464 5.899980 4.558307 6.932971 5.826854 6.876513 4.357977 3.851372 2.527594 2.495238 4.181882 4.976394 1.802004 0.000000 2.678646 2.507388 8.975466 8.989125 2.114792 8.313902 3.508803 3.934378 2.192955 3.406861 1.101367 2.811615 4.164519 4.972157 5.005312 6.300306 6.326158 6.854689 4.354176 3.855015 4.974333 4.171690 2.480842 2.525131 3.703977 4.209143 0.000000 2.650272 3.788521 9.344497 8.923741 2.162392 8.487269 2.830103 3.336171 2.199328 2.712275 1.114190 3.487355 4.590362 5.708398 4.936680 6.879174 6.249288 7.084326 3.852136 2.671621 4.139564 4.031000 3.100890 2.510572 2.478947 3.696746 1.808329 0.000000 4.029749 2.523118 4.860739 5.785565 5.044402 4.676319 7.811155 7.459690 6.772699 6.271567 5.457988 2.658436 2.167095 1.094308 3.441153 2.183117 3.931949 3.426562 8.729715 8.185444 8.364465 7.420220 6.689529 7.288676 6.612097 6.249929 4.776692 5.833613 0.000000 2.393539 4.029803 5.780047 4.845938 3.834210 4.667851 6.292033 5.589315 6.054177 4.043005 4.650948 2.782010 2.176299 3.446083 1.092593 3.935098 2.175148 3.422911 7.370619 6.251108 6.045692 6.038372 6.493704 6.771801 3.808292 3.806818 4.853920 4.440588 4.333752 0.000000 5.825199 4.962144 2.430471 3.974786 7.134641 2.693351 9.972685 9.496458 9.070880 8.129627 7.640451 4.685348 3.454587 2.190761 3.935026 1.092851 3.453289 2.171022 10.964142 10.208306 10.273232 9.553454 9.106818 9.587687 8.283413 7.939882 7.068201 7.791941 2.550488 5.027596 0.000000 4.829086 5.864862 3.970037 2.423821 6.326040 2.688693 8.821743 8.098849 8.536355 6.554095 7.075318 4.747482 3.453138 3.930389 2.191019 3.452253 1.092849 2.169395 9.904424 8.722319 8.481391 8.513662 8.952839 9.189509 6.265350 6.191919 7.110120 6.800640 5.024497 2.538342 4.335073 0.000000 C12H14N2O4 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 0 236.13939999999985 AuxInfo=1/0/N:7,8,9,14,15,16,17,10,11,13,18,12,5,6,2,3,4,1/E:(2,3)(4,5)(6,7)(8,9)(16,17)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,15.1,16.1,17.1/rA:32OO1O1O1NNCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s1;s3s4;;s7;s7;s5s8;s5s9;s1s2;s12;s13;s13;s14;s15;s6s16s17;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4441918 0.1428468 0.1336473 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= 9316 NPrTT= 48006 LenC2= 7809 LenP2D= 25398. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 6.09D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 199 199 199 199 199 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -874.396258192657 -874.418361246467 -0.022103053810 -872.118187667573 2.300173578894 -874.601888664846 -2.483700997273 -874.789739589436 -0.187850924591 -874.399322170263 0.390417419173 -874.808514217799 -0.409192047536 -874.853662939318 -0.045148721519 -874.863661454434 -0.009998515116 -874.867583349258 -0.003921894824 -874.867672906912 -0.000089557654 -874.867677194534 -0.000004287622 -874.867784272796 -0.000107078262 -874.867764275056 0.000019997740 -874.867786131844 -0.000021856788 -874.867787174039 -0.000001042195 -874.867787231264 -0.000000057224 -874.867787351627 -0.000000120363 -874.867787367871 -0.000000016244 -874.867787368369 -0.000000000498 -874.867787368493 -0.000000000124 -874.867787368518 -0.000000000025 -874.867787369 22 8.708361934057e+02 -4.534392191395e+03 1.543266036150e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953522. IVT= 151246 IEndB= 151246 NGot= 939524096 MDV= 703135135 LenX= 703135135 LenY= 703091430 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= 21736 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523564 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240811859. 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 9.47D-15 1.01D-09 XBig12= 7.50D+02 1.62D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 9.47D-15 1.01D-09 XBig12= 5.59D+02 4.86D+00. 96 vectors produced by pass 2 Test12= 9.47D-15 1.01D-09 XBig12= 1.62D+00 1.57D-01. 96 vectors produced by pass 3 Test12= 9.47D-15 1.01D-09 XBig12= 1.19D-03 4.53D-03. 71 vectors produced by pass 4 Test12= 9.47D-15 1.01D-09 XBig12= 1.64D-07 4.43D-05. 13 vectors produced by pass 5 Test12= 9.47D-15 1.01D-09 XBig12= 2.65D-11 1.05D-06. 2 vectors produced by pass 6 Test12= 9.47D-15 1.01D-09 XBig12= 6.80D-15 1.76D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 470 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 177.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 284.836 0.350 157.002 -1.243 -6.509 89.861 462.114 -0.807 393.652 -7.190 -39.744 147.731 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1868S Sat May 6 10:43:54 2017 -18.83601 -18.80763 -18.80754 -18.77328 -14.21801 -14.06452 -10.04321 -9.98803 -9.95921 -9.94838 -9.94804 -9.94579 -9.94385 -9.93748 -9.93346 -9.91175 -9.90969 -9.90779 -1.11683 -1.02496 -0.96167 -0.95414 -0.83701 -0.82639 -0.75757 -0.72401 -0.71701 -0.69991 -0.66803 -0.60074 -0.58730 -0.57856 -0.56402 -0.53295 -0.50987 -0.50511 -0.48095 -0.47561 -0.45974 -0.44718 -0.43324 -0.42950 -0.42815 -0.41768 -0.41269 -0.41076 -0.39838 -0.38727 -0.38301 -0.37252 -0.35981 -0.35731 -0.34593 -0.33556 -0.32357 -0.30235 -0.29673 -0.29550 -0.27860 -0.27648 -0.26871 -0.26421 -0.26340 -0.24553 -0.24046 -0.20663 -0.14964 -0.09212 -0.07396 -0.03004 -0.01093 0.04853 0.07562 0.08137 0.08592 0.09090 0.09283 0.09694 0.10806 0.11134 0.12550 0.13176 0.13262 0.14023 0.14628 0.14808 0.15599 0.16232 0.16942 0.17695 0.18458 0.18619 0.19113 0.19222 0.19861 0.20553 0.21153 0.21838 0.23567 0.23720 0.24505 0.26094 0.26934 0.27497 0.28723 0.29007 0.29745 0.30359 0.30740 0.30892 0.32497 0.32790 0.32905 0.33700 0.34288 0.35018 0.36038 0.36705 0.37119 0.37677 0.38331 0.39809 0.39979 0.40707 0.41408 0.42169 0.43195 0.45299 0.45626 0.46275 0.46996 0.48182 0.49252 0.50828 0.51918 0.53743 0.55188 0.56267 0.57726 0.59055 0.60284 0.63668 0.63982 0.66444 0.67277 0.67688 0.69124 0.71850 0.73032 0.75044 0.75186 0.80567 0.82251 0.82844 0.83713 0.84124 0.87641 0.88103 0.89737 0.91470 0.93065 0.93795 0.95016 0.95540 0.96544 1.00737 1.02941 1.04497 1.05274 1.08728 1.09287 1.10281 1.12220 1.13710 1.14639 1.15939 1.19627 1.21207 1.21982 1.25630 1.32291 1.34755 1.37118 1.44125 1.44446 1.47567 1.53616 1.66523 1.73567 1.79051 22.23013 22.45896 22.47224 22.53958 22.54965 22.56802 22.58639 22.62281 22.64929 22.65369 22.68797 22.74163 31.33432 31.47619 41.44124 41.50147 41.54184 41.54652 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 O O O O N N C C C C C C C C C C C C H H H H H H H H H H H H H H -0.279013 -0.226468 -0.201895 -0.203509 0.031898 0.027106 -0.402827 -0.391028 -0.399203 -0.386447 -0.381592 0.199384 0.235313 -0.323733 -0.308435 -0.348285 -0.345006 0.388216 0.222963 0.196614 0.207719 0.221303 0.223562 0.209160 0.196067 0.239383 0.262054 0.197085 0.282315 0.277513 0.290902 0.288882 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 O O O O N N C C C C C C C C C C C C -0.279013 -0.226468 -0.201895 -0.203509 0.031898 0.027106 0.016751 0.037995 0.033519 0.049003 0.077547 0.199384 0.235313 -0.041418 -0.030922 -0.057384 -0.056123 0.388216 0.00000 2.47265051e+00 -5.77175907e-01 3.85060651e-01 2.84835996e+02 3.50089132e-01 1.57001990e+02 -1.24280496e+00 -6.50929419e+00 8.98606887e+01 -19.9788 -4.6202 -1.4122 -0.0002 0.0005 0.0006 25.7085 32.4090 51.4751 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.9677 32.3451 51.4549 63.7651 83.9627 91.3026 129.9815 188.3124 205.4191 228.7595 250.1801 275.7101 320.6150 328.7371 369.8371 408.9995 414.3351 438.7004 459.9553 462.7057 488.9440 515.7020 571.4202 623.2056 648.8386 674.9270 680.9746 731.0306 758.6410 777.5733 797.2244 813.5942 833.0191 854.3326 862.2948 867.4130 886.5020 911.7543 966.1554 994.2943 1001.2002 1009.5324 1010.9276 1035.1058 1038.3862 1060.4292 1089.9768 1102.0043 1109.0579 1143.4317 1149.3733 1175.5678 1210.3774 1222.0756 1228.9355 1255.3945 1259.0698 1265.4274 1292.9621 1325.1401 1338.0932 1343.8307 1344.4547 1357.8748 1366.5799 1405.0879 1413.3412 1452.4727 1461.8029 1465.9214 1472.1428 1473.5692 1487.3416 1591.0687 1607.2139 1632.7539 2918.6950 2926.7124 2976.0396 2997.8925 3000.1467 3044.7541 3059.0250 3066.6679 3072.0446 3086.5898 3164.5142 3175.2579 3187.7960 3193.2185 4.3967 4.8284 5.0995 7.1507 5.6634 8.5768 4.8918 6.0330 4.8960 1.8816 5.8507 6.1483 4.1875 2.7168 7.0427 2.8508 2.4056 3.2877 4.0198 2.6788 7.9165 5.9737 2.6734 7.1321 6.3595 7.1389 4.0104 4.9582 5.2202 8.5162 1.4864 7.3139 3.9434 2.3559 1.2642 1.8068 1.6442 2.2900 1.2839 3.9111 1.3436 2.6211 1.3646 3.7512 2.0323 1.7770 3.3165 2.3742 1.3069 1.2670 2.0280 1.2529 5.4919 2.3339 3.6586 1.2420 1.2676 1.2335 1.2600 1.2618 1.3753 1.4403 1.4589 1.3442 7.7539 9.5192 4.2191 1.0860 1.0843 1.0905 1.1553 2.0920 1.0928 8.6199 6.2831 11.6185 1.0692 1.0685 1.0634 1.0616 1.0611 1.0966 1.1022 1.1014 1.0952 1.0937 1.0900 1.0889 1.0958 1.0973 0.0015 0.0030 0.0080 0.0171 0.0235 0.0421 0.0487 0.1260 0.1217 0.0580 0.2158 0.2754 0.2536 0.1730 0.5676 0.2810 0.2433 0.3728 0.5011 0.3379 1.1151 0.9360 0.5143 1.6320 1.5774 1.9160 1.0957 1.5612 1.7702 3.0337 0.5566 2.8524 1.6122 1.0131 0.5538 0.8010 0.7613 1.1216 0.7061 2.2781 0.7936 1.5739 0.8216 2.3681 1.2911 1.1774 2.3215 1.6988 0.9471 0.9760 1.5785 1.0201 4.7404 2.0537 3.2555 1.1532 1.1840 1.1637 1.2410 1.3055 1.4508 1.5324 1.5537 1.4603 8.5318 11.0728 4.9655 1.3498 1.3651 1.3806 1.4752 2.6764 1.4244 12.8568 9.5624 18.2491 5.3665 5.3925 5.5494 5.6211 5.6274 5.9898 6.0769 6.1027 6.0896 6.1390 6.4313 6.4687 6.5607 6.5923 0.1662 0.2408 0.0996 0.0589 0.4902 5.7963 2.4082 0.8963 5.2833 1.3725 0.7056 0.9714 4.2843 0.3407 2.8863 0.5518 4.2335 0.2198 0.6009 2.0736 5.7169 2.6463 3.7105 0.7912 1.6288 5.0558 56.5057 5.8626 3.2690 39.5170 2.2861 6.0312 19.7870 2.2671 1.3980 6.9969 53.5942 8.4893 1.9212 191.3731 0.8769 13.3439 0.0541 104.4650 7.1628 5.8184 16.8946 1.2750 12.3439 2.1568 0.8557 3.7995 572.9151 24.1001 20.3071 10.2649 9.2401 6.3159 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