Gaussian 09 GINC-KIMIK2072 CBGUSER 000035506 EM64L-G09RevD.01 5-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 234.1466999999999 0 1 AuxInfo=1/0/N:16,17,18,13,14,15,7,8,9,10,11,12,4,5,6,1,2,3/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)(13,14,15)(16,17,18)/CRV:10.3,11.3,12.3,16.1,17.1,18.1/rA:39O1O1O1NNNCCCC3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4s5;s4s6;s5s6;s1s4;s2s5;s3s6;s10;s11;s12;s13;s14;s15;s7;s7;s8;s8;s9;s9;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16017.inp" -scrdir="/scratch/" chk=000035506.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 000035506 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 16 16 16 14 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 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 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 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 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 R38 R39 1 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 11 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 10 11 12 7 8 10 7 9 11 8 9 12 19 20 21 22 23 24 13 14 15 16 25 26 17 27 28 18 29 30 31 32 33 34 35 36 37 38 39 1.2339 1.2338 1.2337 1.4604 1.4644 1.3956 1.4613 1.4677 1.3967 1.4638 1.4682 1.3975 1.0967 1.0941 1.0905 1.0967 1.0967 1.0869 1.5082 1.5085 1.5085 1.5091 1.0948 1.0947 1.5091 1.0948 1.0948 1.5092 1.0948 1.0949 1.095 1.0955 1.0955 1.0949 1.0955 1.0955 1.0949 1.0955 1.0956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 7 7 8 7 7 9 8 8 9 4 4 4 5 5 19 4 4 4 6 6 21 5 5 5 6 6 23 1 1 4 2 2 5 3 3 6 10 10 10 16 16 25 11 11 11 17 17 27 12 12 12 18 18 29 13 13 13 31 31 32 14 14 14 34 34 35 15 15 15 37 37 38 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 8 10 10 9 11 11 9 12 12 5 19 20 19 20 20 6 21 22 21 22 22 6 23 24 23 24 24 4 13 13 5 14 14 6 15 15 16 25 26 25 26 26 17 27 28 27 28 28 18 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 115.2205 119.4883 124.932 115.6841 119.1633 124.6407 115.9139 119.0618 124.4691 113.1378 107.4875 110.6125 107.4241 110.5301 107.3849 113.1461 111.8317 107.1711 110.0221 107.2052 107.1348 113.4919 106.9779 111.005 106.9477 110.9757 107.0689 124.1321 119.2628 116.6047 124.1273 119.2408 116.6314 124.1425 119.2237 116.6332 109.9307 109.3758 109.3245 109.4582 109.32 109.4172 109.9385 109.2737 109.4495 109.6812 109.0664 109.4172 109.9465 109.3971 109.3148 109.4395 109.3009 109.4276 110.1373 111.5888 111.5818 107.6635 107.6755 108.0261 110.1345 111.5778 111.5894 107.6558 107.6931 108.0228 110.1392 111.5847 111.5751 107.671 107.6863 108.0174 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 8 8 8 10 10 10 7 7 7 10 10 10 7 7 8 8 9 9 9 11 11 11 7 7 7 11 11 11 7 7 9 9 9 9 9 12 12 12 8 8 8 12 12 12 8 8 9 9 1 1 1 4 4 4 2 2 2 5 5 5 3 3 3 6 6 6 10 10 10 25 25 25 26 26 26 11 11 11 27 27 27 28 28 28 12 12 12 29 29 29 30 30 30 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 7 7 7 7 7 7 9 9 9 9 9 9 11 11 11 11 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 5 19 20 5 19 20 6 21 22 6 21 22 1 13 1 13 4 19 20 4 19 20 6 23 24 6 23 24 2 14 2 14 4 21 22 4 21 22 5 23 24 5 23 24 3 15 3 15 16 25 26 16 25 26 17 27 28 17 27 28 18 29 30 18 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 -47.1728 71.2547 -171.7965 139.3695 -102.2031 14.7457 46.5312 171.4476 -71.4245 -140.417 -15.5006 101.6273 0.011 -179.7512 -172.7663 7.4716 45.7289 -72.7353 170.3974 -142.0964 99.4394 -17.4279 -43.6293 74.0827 -169.4319 144.6797 -97.6083 18.877 0.0006 179.7353 171.4236 -8.8417 -44.509 -170.3991 73.4268 143.652 17.7619 -98.4122 43.0738 -74.6558 168.892 -145.5825 96.6879 -19.7643 -0.0083 -179.7506 -171.0989 9.1588 -1.2261 118.9816 -121.2319 178.5483 -61.2441 58.5424 -1.7096 118.7135 -121.4863 178.5421 -61.0349 58.7654 -1.2132 118.9946 -121.1993 178.5425 -61.2498 58.5564 -179.7433 60.7411 -60.217 60.099 -59.4167 179.6252 -59.7347 -179.2504 59.7916 -179.6656 60.8372 -60.1142 60.158 -59.3392 179.7094 -59.6561 -179.1533 59.8953 -179.7326 60.7436 -60.1959 60.0853 -59.4385 179.622 -59.7381 -179.2619 59.7986 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 214 234 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 39 39 39 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= 11325 NPrTT= 57057 LenC2= 10102 LenP2D= 32121. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 2.65D-03 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 214 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00129 0.00204 0.00392 0.00629 0.00645 0.00655 0.00674 0.00728 0.01008 0.01377 0.01554 0.01682 0.01797 0.01920 0.02034 0.03439 0.03500 0.03615 0.04285 0.04351 0.04467 0.04533 0.04750 0.05378 0.05547 0.05564 0.05744 0.05752 0.05759 0.05786 0.05789 0.05841 0.06529 0.07118 0.07134 0.07543 0.09337 0.09361 0.09444 0.09537 0.09614 0.09676 0.09746 0.10380 0.10538 0.12673 0.12963 0.13143 0.15802 0.15969 0.15992 0.16001 0.16002 0.16008 0.16016 0.16042 0.16134 0.16668 0.16925 0.21906 0.21949 0.22613 0.23117 0.23965 0.24433 0.24868 0.25012 0.25121 0.26788 0.27726 0.29099 0.30382 0.31430 0.31440 0.31567 0.32002 0.32622 0.33454 0.34014 0.34044 0.34062 0.34110 0.34179 0.34183 0.34184 0.34188 0.34221 0.34232 0.34242 0.34247 0.34252 0.34261 0.34269 0.34289 0.34335 0.34466 0.34549 0.34621 0.34912 0.35157 0.35369 0.36247 0.36387 0.37350 0.40010 0.45993 0.46890 0.48554 0.79957 0.89606 0.89774 RFO step: Lambda=-6.79613949D-08. 1 2 0.00085368 0.00000074 0.00000069 0.00000019 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 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 2.38866 2.38923 2.39715 2.78654 2.77766 2.66688 2.80677 2.79221 2.65453 2.80542 2.79213 2.65128 2.09742 2.07975 2.07161 2.09509 2.09932 2.06998 2.89999 2.90953 2.90135 2.90873 2.09637 2.09394 2.90929 2.09584 2.09595 2.90973 2.09394 2.09655 2.08768 2.08433 2.08409 2.08778 2.08319 2.08360 2.08727 2.08437 2.08275 1.97665 2.09390 2.19072 1.98842 2.09254 2.20215 1.95204 2.08032 2.20228 1.92340 1.90611 1.90944 1.90508 1.89721 1.92263 1.91909 1.95419 1.90384 1.88743 1.87937 1.91844 1.92964 1.89684 1.93350 1.87508 1.93388 1.89320 2.09960 2.14329 2.03997 2.10701 2.13027 2.04577 2.10149 2.13160 2.04964 1.95135 1.90222 1.90916 1.91838 1.92741 1.85255 1.94989 1.90893 1.91017 1.91598 1.91664 1.86004 1.95375 1.91398 1.89685 1.92293 1.91377 1.86002 1.92242 1.93990 1.93415 1.89985 1.89633 1.86976 1.92608 1.93369 1.93407 1.90051 1.89965 1.86845 1.92546 1.93667 1.93226 1.89694 1.90026 1.87086 -0.93135 1.16125 -3.01636 1.99898 -2.19160 -0.08602 0.98418 3.08279 -1.07307 -1.93234 0.16627 2.29359 0.12254 -3.04578 3.02516 -0.14316 0.89870 -1.19452 2.99112 -2.25436 1.93561 -0.16193 -0.92037 1.13362 -3.07120 2.23354 -1.99566 0.08270 -0.03314 3.12631 3.09547 -0.02827 -0.98937 -3.12794 1.08297 1.84283 -0.29574 -2.36801 0.95717 -1.11012 3.10779 -1.84885 2.36705 0.30177 0.11957 -3.05389 2.90343 -0.27002 -0.01842 2.10585 -2.15892 -3.13256 -1.00828 1.01013 0.00429 2.12918 -2.12228 3.12778 -1.03052 1.00120 0.12958 2.26940 -1.98681 -2.97956 -0.83974 1.18724 -3.13985 1.03621 -1.04089 1.02840 -1.07873 3.12736 -1.00978 -3.11691 1.08918 3.13240 1.02609 -1.04531 1.01158 -1.09472 3.11706 -1.02794 -3.13425 1.07753 -3.10286 1.07695 -0.99822 1.04560 -1.05777 -3.13293 -0.99627 -3.09965 1.10837 -0.00001 -0.00002 -0.00008 0.00001 0.00004 0.00007 0.00001 -0.00002 0.00004 -0.00002 0.00002 0.00007 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00003 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00003 0.00001 -0.00004 -0.00002 0.00003 -0.00001 -0.00001 -0.00002 0.00001 0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 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 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00005 -0.00007 -0.00008 0.00001 0.00003 0.00007 -0.00005 -0.00001 0.00009 -0.00006 -0.00005 0.00007 0.00001 0.00002 0.00001 0.00000 0.00003 0.00001 0.00011 0.00007 0.00008 -0.00001 -0.00001 -0.00001 -0.00003 -0.00005 0.00001 -0.00005 0.00004 -0.00005 0.00003 0.00000 0.00000 0.00003 0.00001 -0.00001 0.00003 -0.00001 0.00001 -0.00003 -0.00002 -0.00001 -0.00004 -0.00003 0.00008 -0.00002 0.00006 0.00006 0.00007 -0.00001 -0.00004 0.00003 -0.00001 -0.00004 0.00000 -0.00002 -0.00004 0.00007 0.00003 -0.00004 0.00000 0.00000 0.00004 -0.00001 0.00002 -0.00005 0.00001 0.00004 -0.00005 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0.00070 0.00076 0.00071 0.00058 0.00064 0.00059 0.00046 0.00052 0.00047 -0.00038 -0.00039 -0.00046 -0.00009 -0.00011 -0.00017 -0.00025 -0.00026 -0.00032 -0.00001 0.00000 -0.00007 0.00001 0.00009 0.00009 0.00005 -0.00005 0.00004 -0.00005 0.00001 0.00013 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00003 0.00000 0.00001 0.00000 0.00003 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00001 -0.00001 -0.00002 -0.00001 0.00001 -0.00005 -0.00007 0.00006 0.00003 0.00007 -0.00012 -0.00006 -0.00001 0.00004 -0.00002 -0.00003 0.00003 0.00004 0.00000 -0.00003 -0.00002 0.00005 -0.00004 0.00006 -0.00005 -0.00001 -0.00005 0.00001 -0.00007 0.00001 0.00009 0.00000 -0.00004 0.00003 0.00001 0.00014 0.00003 -0.00017 -0.00005 0.00004 0.00002 0.00000 -0.00012 0.00002 0.00008 -0.00001 0.00003 -0.00003 0.00003 -0.00010 0.00006 0.00010 -0.00007 0.00001 -0.00005 -0.00004 0.00005 0.00005 -0.00003 0.00005 -0.00002 -0.00006 0.00003 0.00002 -0.00001 0.00003 -0.00002 -0.00005 -0.00001 0.00007 -0.00003 0.00009 -0.00004 -0.00003 0.00001 -0.00001 -0.00003 0.00005 0.00007 0.00004 -0.00021 -0.00019 -0.00022 0.00009 0.00019 0.00019 0.00038 0.00048 0.00048 0.00003 0.00001 -0.00028 -0.00029 -0.00001 0.00001 0.00001 -0.00133 -0.00130 -0.00130 -0.00006 -0.00007 -0.00010 0.00134 0.00134 0.00131 0.00047 0.00053 -0.00101 -0.00095 -0.00019 -0.00027 -0.00027 -0.00029 -0.00037 -0.00037 0.00016 0.00016 0.00010 0.00028 0.00028 0.00022 -0.00001 0.00001 -0.00015 -0.00012 0.00000 0.00002 -0.00001 0.00001 0.00003 0.00000 0.00091 0.00098 0.00086 0.00085 0.00093 0.00081 -0.00006 -0.00002 -0.00011 -0.00009 -0.00005 -0.00013 -0.00005 -0.00010 -0.00003 0.00005 -0.00001 0.00007 -0.00003 -0.00008 -0.00001 0.00121 0.00122 0.00130 0.00115 0.00116 0.00124 0.00114 0.00115 0.00122 0.00001 -0.00004 0.00004 0.00003 -0.00002 0.00006 0.00000 -0.00005 0.00003 -0.00006 -0.00008 -0.00015 0.00002 0.00012 0.00016 -0.00001 -0.00006 0.00013 -0.00011 -0.00003 0.00020 0.00001 0.00002 0.00000 0.00000 0.00003 0.00002 0.00012 0.00006 0.00011 -0.00001 0.00000 -0.00001 -0.00001 -0.00004 0.00002 -0.00006 0.00003 -0.00004 0.00001 0.00000 0.00001 0.00001 0.00003 -0.00002 0.00001 -0.00001 0.00002 -0.00008 -0.00009 0.00006 -0.00001 0.00004 -0.00004 -0.00008 0.00005 0.00010 0.00005 -0.00003 -0.00001 0.00006 -0.00001 -0.00006 -0.00002 0.00003 -0.00009 0.00013 -0.00002 -0.00004 -0.00005 0.00001 -0.00002 0.00001 0.00011 -0.00005 -0.00003 0.00007 -0.00004 0.00012 0.00013 -0.00024 -0.00003 0.00017 -0.00014 -0.00005 -0.00022 0.00003 0.00012 -0.00002 0.00014 -0.00006 0.00013 -0.00030 0.00008 0.00015 0.00000 -0.00002 -0.00029 0.00004 0.00012 0.00013 0.00003 0.00005 0.00000 -0.00006 0.00000 -0.00001 0.00002 0.00006 0.00002 -0.00005 -0.00010 0.00007 -0.00001 0.00007 0.00000 0.00000 0.00002 -0.00008 -0.00001 0.00014 0.00023 0.00013 -0.00036 -0.00027 -0.00037 0.00003 0.00021 0.00011 0.00058 0.00076 0.00066 0.00012 0.00008 -0.00046 -0.00051 -0.00006 -0.00009 -0.00005 -0.00093 -0.00097 -0.00092 -0.00010 -0.00012 -0.00019 0.00084 0.00082 0.00075 0.00055 0.00022 -0.00044 -0.00077 -0.00025 -0.00037 -0.00038 -0.00002 -0.00013 -0.00014 0.00027 0.00029 0.00028 0.00003 0.00005 0.00004 -0.00011 -0.00017 0.00013 0.00006 -0.00039 -0.00042 -0.00036 -0.00034 -0.00037 -0.00031 0.00100 0.00115 0.00106 0.00134 0.00149 0.00139 -0.00070 -0.00077 -0.00088 -0.00063 -0.00070 -0.00081 -0.00018 -0.00021 -0.00020 0.00005 0.00002 0.00003 -0.00018 -0.00022 -0.00021 0.00191 0.00198 0.00201 0.00173 0.00180 0.00183 0.00160 0.00167 0.00170 -0.00037 -0.00044 -0.00042 -0.00007 -0.00013 -0.00012 -0.00025 -0.00031 -0.00030 2.38860 2.38916 2.39700 2.78656 2.77778 2.66704 2.80677 2.79215 2.65467 2.80531 2.79210 2.65148 2.09744 2.07977 2.07161 2.09509 2.09935 2.07001 2.90011 2.90958 2.90145 2.90872 2.09637 2.09392 2.90928 2.09580 2.09597 2.90967 2.09397 2.09651 2.08769 2.08433 2.08410 2.08778 2.08322 2.08358 2.08727 2.08436 2.08277 1.97658 2.09381 2.19078 1.98842 2.09258 2.20212 1.95196 2.08037 2.20238 1.92345 1.90607 1.90943 1.90514 1.89719 1.92257 1.91907 1.95422 1.90375 1.88757 1.87936 1.91839 1.92959 1.89684 1.93348 1.87509 1.93399 1.89315 2.09957 2.14335 2.03993 2.10713 2.13039 2.04553 2.10146 2.13177 2.04949 1.95130 1.90199 1.90920 1.91850 1.92739 1.85269 1.94983 1.90906 1.90987 1.91606 1.91679 1.86004 1.95373 1.91369 1.89689 1.92305 1.91389 1.86005 1.92247 1.93990 1.93409 1.89985 1.89632 1.86978 1.92614 1.93371 1.93402 1.90041 1.89972 1.86845 1.92553 1.93667 1.93227 1.89696 1.90018 1.87085 -0.93121 1.16148 -3.01623 1.99862 -2.19187 -0.08639 0.98421 3.08300 -1.07296 -1.93176 0.16703 2.29426 0.12267 -3.04571 3.02471 -0.14366 0.89864 -1.19461 2.99108 -2.25529 1.93464 -0.16286 -0.92047 1.13350 -3.07139 2.23438 -1.99484 0.08345 -0.03259 3.12653 3.09503 -0.02904 -0.98962 -3.12831 1.08260 1.84281 -0.29587 -2.36815 0.95744 -1.10983 3.10807 -1.84881 2.36710 0.30181 0.11946 -3.05406 2.90356 -0.26996 -0.01882 2.10543 -2.15928 -3.13290 -1.00865 1.00982 0.00530 2.13033 -2.12122 3.12911 -1.02904 1.00259 0.12888 2.26862 -1.98768 -2.98019 -0.84045 1.18643 -3.14003 1.03600 -1.04109 1.02845 -1.07871 3.12739 -1.00997 -3.11713 1.08897 3.13431 1.02808 -1.04330 1.01332 -1.09292 3.11889 -1.02634 -3.13258 1.07923 -3.10324 1.07651 -0.99864 1.04554 -1.05790 -3.13305 -0.99652 -3.09996 1.10808 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000075 0.000013 0.005065 0.000854 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.632321e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 11 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 10 11 12 7 8 10 7 9 11 8 9 12 19 20 21 22 23 24 13 14 15 16 25 26 17 27 28 18 29 30 31 32 33 34 35 36 37 38 39 1.264 1.2643 1.2685 1.4746 1.4699 1.4113 1.4853 1.4776 1.4047 1.4846 1.4775 1.403 1.1099 1.1006 1.0962 1.1087 1.1109 1.0954 1.5346 1.5397 1.5353 1.5392 1.1094 1.1081 1.5395 1.1091 1.1091 1.5398 1.1081 1.1094 1.1048 1.103 1.1029 1.1048 1.1024 1.1026 1.1045 1.103 1.1021 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 7 7 8 7 7 9 8 8 9 4 4 4 5 5 19 4 4 4 6 6 21 5 5 5 6 6 23 1 1 4 2 2 5 3 3 6 10 10 10 16 16 25 11 11 11 17 17 27 12 12 12 18 18 29 13 13 13 31 31 32 14 14 14 34 34 35 15 15 15 37 37 38 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 8 10 10 9 11 11 9 12 12 5 19 20 19 20 20 6 21 22 21 22 22 6 23 24 23 24 24 4 13 13 5 14 14 6 15 15 16 25 26 25 26 26 17 27 28 27 28 28 18 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 113.2538 119.9717 125.519 113.9284 119.8938 126.1741 111.8435 119.1935 126.1815 110.2024 109.2118 109.4031 109.1529 108.7019 110.1586 109.9555 111.9669 109.0818 108.142 107.6802 109.9183 110.5604 108.6807 110.7814 107.4341 110.8032 108.4722 120.2983 122.8012 116.8817 120.7227 122.0552 117.2138 120.4067 122.1315 117.4355 111.8042 108.9891 109.387 109.9151 110.4322 106.1436 111.7204 109.3736 109.4447 109.7776 109.8155 106.5726 111.9417 109.663 108.6814 110.1758 109.6508 106.5711 110.1468 111.1479 110.8184 108.8536 108.6517 107.1295 110.3565 110.7921 110.814 108.8912 108.8418 107.0545 110.3208 110.9631 110.7106 108.6867 108.8767 107.1926 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 8 8 8 10 10 10 7 7 7 10 10 10 7 7 8 8 9 9 9 11 11 11 7 7 7 11 11 11 7 7 9 9 9 9 9 12 12 12 8 8 8 12 12 12 8 8 9 9 1 1 1 4 4 4 2 2 2 5 5 5 3 3 3 6 6 6 10 10 10 25 25 25 26 26 26 11 11 11 27 27 27 28 28 28 12 12 12 29 29 29 30 30 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 7 7 7 7 7 7 9 9 9 9 9 9 11 11 11 11 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 5 19 20 5 19 20 6 21 22 6 21 22 1 13 1 13 4 19 20 4 19 20 6 23 24 6 23 24 2 14 2 14 4 21 22 4 21 22 5 23 24 5 23 24 3 15 3 15 16 25 26 16 25 26 17 27 28 17 27 28 18 29 30 18 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 -53.3625 66.5346 -172.8245 114.5333 -125.5696 -4.9287 56.3891 176.6309 -61.4825 -110.7152 9.5267 131.4132 7.0211 -174.5104 173.3292 -8.2023 51.4918 -68.4409 171.3788 -129.165 110.9023 -9.2781 -52.733 64.9517 -175.9671 127.9724 -114.3429 4.7384 -1.8989 179.1242 177.3573 -1.6196 -56.6866 -179.2176 62.0498 105.5864 -16.9446 -135.6771 54.8418 -63.6052 178.0632 -105.9311 135.6218 17.2903 6.8508 -174.9749 166.3545 -15.4711 -1.0556 120.6565 -123.6971 -179.4825 -57.7703 57.8761 0.246 121.9931 -121.5977 179.2083 -59.0446 57.3646 7.4244 130.0269 -113.8356 -170.7163 -48.1138 68.0238 -179.9 59.3705 -59.6383 58.9227 -61.8068 179.1843 -57.8564 -178.5859 62.4052 179.4733 58.7909 -59.8918 57.9595 -62.723 178.5944 -58.8967 -179.5792 61.7382 -177.781 61.7046 -57.1937 59.9087 -60.6056 -179.504 -57.0823 -177.5966 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 234.1466999999999 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6.793573 5.729822 4.138330 6.262248 6.039198 5.206999 4.978564 6.856504 2.807264 6.941932 6.276806 2.193358 8.195836 7.583679 1.102980 9.066564 8.198778 5.803074 4.984468 4.611273 5.639931 7.371116 7.700990 2.547878 3.110136 8.030102 8.880599 8.378239 7.557585 1.795711 0.000000 2.774417 6.266177 4.964437 4.139248 5.854320 5.591057 5.166243 4.920500 6.426206 2.804280 6.339777 5.520995 2.189101 7.383363 6.613783 1.102853 8.159729 7.068218 6.022660 4.943260 4.562134 5.836296 7.168502 7.078373 3.103626 2.553898 7.051962 8.186824 7.541985 6.470176 1.793341 1.774656 0.000000 7.494480 3.899093 7.475628 6.923105 4.680813 6.177609 5.993912 7.242209 5.099004 7.554387 3.507132 6.384782 8.644899 2.184965 5.612380 9.492620 1.104805 6.602294 6.559820 5.991848 8.053396 7.703484 5.733038 4.402037 9.383380 8.317951 2.510190 2.516795 5.579707 4.625039 10.332711 9.987922 8.988968 0.000000 6.146357 2.744431 7.059830 6.060668 4.131697 5.880074 5.178612 6.690233 4.972752 6.421940 2.798845 6.128943 7.560997 2.188670 5.687650 8.212361 1.102377 6.705997 5.918105 4.910307 7.455655 7.285647 5.754780 4.587307 8.400054 7.360513 2.546304 3.102107 5.950604 4.632396 9.107650 8.631123 7.616248 1.795683 0.000000 6.758135 2.756934 7.812096 6.372133 4.131188 6.179605 5.189102 6.950094 4.950073 7.003133 2.807962 6.730261 8.304065 2.189110 6.336045 9.125582 1.102594 7.557623 5.626328 4.993406 7.879087 7.294185 5.428521 4.582379 8.991953 8.205886 3.101999 2.540912 6.316518 5.410417 10.079526 9.435409 8.683344 1.795307 1.773104 0.000000 8.031033 7.366011 3.904129 6.725021 6.020014 4.675272 7.080735 5.981530 5.123044 7.243036 6.287456 3.504870 7.205403 5.587793 2.184516 8.182748 6.531692 1.104533 7.762288 7.728878 5.974641 6.668387 5.891805 4.450666 7.703657 6.212084 4.531668 5.730232 2.527796 2.502381 8.388284 9.167897 7.955751 6.366656 6.689861 7.545021 0.000000 7.712122 7.790838 2.841565 6.189723 6.047870 4.096968 6.834958 5.177910 4.966008 6.720015 6.688588 2.826454 6.421792 6.335232 2.191513 7.492481 7.533241 1.103003 7.412393 7.618613 4.930127 5.791854 5.584645 4.597152 6.709126 5.390737 5.376320 6.413540 2.541158 3.102813 7.556074 8.485549 7.488399 7.563757 7.715087 8.464523 1.793678 0.000000 6.857825 7.043937 2.687496 5.806330 5.690002 4.152328 6.456734 5.167392 4.989138 6.045823 6.103806 2.786786 5.765851 5.804266 2.187672 6.598875 6.817158 1.102143 7.252285 7.029816 4.934405 6.035796 5.872150 4.654638 6.319268 4.713753 4.761425 6.181947 3.103698 2.548628 6.711837 7.633748 6.368708 6.909164 6.761318 7.821210 1.795110 1.774824 0.000000 0.4246038 0.3328655 0.2253605 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 213 213 214 214 214 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 11325 NPrTT= 57057 LenC2= 10273 LenP2D= 32817. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 2.62D-03 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 214 214 214 214 214 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -858.185114517310 -857.751557365659 0.433557151652 -858.553743472445 -0.802186106786 -858.684301000313 -0.130557527868 -858.705984258322 -0.021683258009 -858.711427229480 -0.005442971158 -858.711719288525 -0.000292059045 -858.711765427985 -0.000046139460 -858.711771544052 -0.000006116067 -858.711587475648 0.000184068404 -858.711587553966 -0.000000078318 -858.711587753055 -0.000000199089 -858.711587957486 -0.000000204431 -858.711587983505 -0.000000026019 -858.711587984045 -0.000000000540 -858.711587984207 -0.000000000162 -858.711587984221 -0.000000000013 -858.711587984 17 8.556711215182e+02 -4.816744609298e+03 1.695745304176e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081697. IVT= 169144 IEndB= 169144 NGot= 402653184 MDV= 96116160 LenX= 96116160 LenY= 96066435 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.43883024e+00 1.50493816e+00 -8.21244719e-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 38 39 8 8 8 7 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 1 1 1 1 1 1 1 -0.004829788 -0.047277331 0.000909356 0.024725059 -0.039527790 -0.000360656 0.044960749 0.020205784 -0.000857735 -0.010006143 -0.000432935 0.013194997 0.007205855 0.003876803 0.014608304 0.004654849 -0.003787174 0.015820533 0.002592466 -0.003783752 -0.013591083 0.005462410 -0.004523593 -0.011179476 0.001142823 -0.002290918 -0.008554702 -0.004462225 0.033672589 -0.000448305 -0.009485458 0.032558313 0.000351944 -0.027664032 -0.024515381 0.000315388 0.000188579 0.004500796 -0.000356854 -0.002873374 0.003663262 -0.001933640 -0.003886998 -0.001970908 -0.000489909 0.014373916 -0.000435213 0.005804303 -0.012737769 -0.006746797 0.006048473 -0.006847973 0.012994582 0.005100887 0.000912222 -0.003939154 -0.012631266 0.000495704 -0.002252323 0.004543323 -0.000649921 0.004332093 0.004577679 0.002476008 0.002214692 -0.013066711 -0.003277680 0.000879122 -0.013503510 -0.002628512 0.001134723 0.005239171 0.000804863 0.008390342 -0.004766110 -0.003235738 0.008782528 0.002009449 -0.000930399 0.008728990 0.003640357 -0.004251385 0.007607610 -0.004620257 -0.007686040 -0.003694559 -0.004586622 -0.005689956 -0.006857099 0.003179396 0.004907520 0.005535830 0.001761632 0.000856118 -0.004293391 -0.001942955 -0.001117799 -0.003772706 0.002438631 -0.007069859 0.002544527 0.001801561 0.002589147 -0.003115502 0.002071448 0.001196480 -0.003917763 -0.002287317 -0.007120170 0.001732648 0.001807203 0.003153651 0.002684276 -0.002233062 0.003752800 0.001094778 0.002186135 0.047277331 0.010993805 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -858.734971490164 -858.734980380794 -0.000008890630 -858.734980042107 0.000000338687 -858.734980425950 -0.000000383843 -858.734980442359 -0.000000016409 -858.734980444640 -0.000000002281 -858.734980444669 -0.000000000029 -858.734980444678 -0.000000000009 -858.734980445 8 8.546207442155e+02 -4.861877901636e+03 1.719224242647e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081697. IVT= 169144 IEndB= 169144 NGot= 402653184 MDV= 96116160 LenX= 96116160 LenY= 96066435 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= 24753 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.752674 -18.741077 -18.734242 -14.052761 -14.046012 -14.038901 -10.020057 -10.010895 -10.002022 -10.001782 -9.986179 -9.972831 -9.928909 -9.924003 -9.904486 -9.895525 -9.890312 -9.877345 -0.972025 -0.958917 -0.949691 -0.913615 -0.846627 -0.845857 -0.723579 -0.718850 -0.702619 -0.675183 -0.667133 -0.651540 -0.592837 -0.587829 -0.562707 -0.528378 -0.521007 -0.510394 -0.477047 -0.472323 -0.452285 -0.445685 -0.438085 -0.435772 -0.428109 -0.422107 -0.415609 -0.403936 -0.377798 -0.373808 -0.368184 -0.357912 -0.354816 -0.347164 -0.342028 -0.341012 -0.338095 -0.330782 -0.325711 -0.324440 -0.319982 -0.315052 -0.308395 -0.305649 -0.292966 -0.247820 -0.226423 -0.220641 -0.218756 -0.210392 -0.203312 -0.050368 -0.034267 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1.13252 0.85919 0.97091 0.86991 1.12439 1.12985 1.12356 0.29004 0.38207 0.40144 1.15921 0.83105 0.82095 0.68625 1.03486 0.95373 1.09239 0.22482 0.07130 0.24303 1.15921 0.83106 0.82100 0.68372 0.98596 0.98157 1.10996 0.14669 0.12193 0.28552 1.15923 0.83101 0.82353 0.68853 0.94799 1.03071 1.09439 0.06962 0.21297 0.24841 1.17430 0.81421 0.73538 0.67046 0.74209 0.91161 0.96881 0.03917 0.11796 0.22125 1.17430 0.81420 0.73434 0.68735 0.84382 0.85013 0.93140 0.10461 0.10838 0.19877 1.17430 0.81422 0.73340 0.70235 0.89671 0.77547 0.95096 0.12716 0.06428 0.20220 1.17462 0.81413 0.79554 0.23933 0.81504 0.88144 0.76092 0.08524 0.05661 0.09186 1.17459 0.81417 0.79361 0.23239 0.87341 0.83555 0.75602 0.07500 0.04239 0.11534 1.17460 0.81413 0.79474 0.23883 0.90531 0.78933 0.76720 0.04634 0.07546 0.09536 1.17423 0.81419 0.72235 0.65416 0.88686 0.89483 0.90461 0.12959 0.16962 0.15534 1.17426 0.81418 0.72404 0.64750 0.86322 0.90489 0.90836 0.12908 0.16985 0.15958 1.17425 0.81419 0.72422 0.64679 0.86895 0.90280 0.90812 0.15636 0.13654 0.15998 1.17424 0.81436 0.72433 0.69420 0.89118 0.92390 0.89218 0.18751 0.18806 0.18537 1.17423 0.81436 0.72453 0.69483 0.90127 0.89784 0.90887 0.18630 0.15988 0.20746 1.17423 0.81436 0.72433 0.69574 0.93061 0.87146 0.90648 0.19639 0.15353 0.20397 0.51312 0.24163 0.49591 0.17538 0.50812 0.19122 0.51366 0.23429 0.51254 0.23678 0.51851 0.20877 0.50928 0.26721 0.50566 0.21923 0.51126 0.26669 0.51026 0.26348 0.51023 0.26142 0.50983 0.25986 0.51077 0.28146 0.50915 0.26245 0.50888 0.25902 0.51073 0.28387 0.50821 0.25306 0.50849 0.25772 0.51053 0.28014 0.50902 0.26225 0.50792 0.25127 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 38 39 O O O N 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 H H H H H H H -0.264117 -0.261139 -0.283887 -0.117572 -0.126600 -0.106398 -0.395237 -0.447282 -0.441055 0.285267 0.287529 0.298705 -0.505795 -0.494947 -0.492199 -0.675315 -0.669568 -0.671104 0.245249 0.328707 0.300659 0.252047 0.250680 0.272721 0.223510 0.275114 0.222051 0.226257 0.228345 0.230316 0.207766 0.228398 0.232094 0.205400 0.238737 0.233787 0.209337 0.228733 0.240808 0.00000 -1.55019903e+00 1.63210545e+00 -1.51452421e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.9402 4.1484 -3.8495 6.8959 -100.7237 -132.9607 -102.5849 -1.2131 -3.0717 3.8637 11.3660 -20.8709 9.5049 -1.2131 -3.0717 3.8637 -9.9776 30.4605 -5.5793 -19.7026 20.5305 -4.4945 1.3984 -1.6987 -14.7526 0.8521 -3459.4703 -2834.4545 -732.2716 -29.4765 -3.7046 -186.3368 -28.5110 8.2562 -55.0549 -1072.1502 -717.9756 -559.2444 -7.1316 -17.3073 -28.6880 0 -858.7349804 9.677E-9 2.541E-5 8.4503797,-15.5170359,7.0666562,-0.9019361,-2.2837556,2.872543 C01 [X(C12H21N3O3)] -1.550199 1.6321054 -1.5145242 @ -0.000012140 0.000014516 -0.000000159 -0.000002917 0.000019285 0.000006887 -0.000055352 -0.000045146 -0.000036623 -0.000006599 -0.000008069 -0.000039368 0.000020665 0.000069006 0.000009458 0.000039405 -0.000074063 -0.000026177 -0.000004045 -0.000004310 -0.000022843 -0.000048815 0.000051747 -0.000006599 -0.000008794 -0.000021571 -0.000021431 0.000067028 -0.000037052 0.000036957 -0.000020456 -0.000094702 0.000003807 0.000054868 0.000117171 0.000070900 0.000013819 0.000017963 0.000021865 -0.000014710 -0.000000015 -0.000016773 -0.000016731 0.000015113 0.000035720 0.000010576 0.000019726 0.000006759 -0.000014764 -0.000011384 0.000007543 -0.000020879 -0.000004822 -0.000014318 0.000004454 0.000002825 0.000004031 0.000006481 -0.000000964 0.000010665 0.000002044 0.000005463 -0.000009330 -0.000005643 -0.000004639 0.000003692 0.000000661 -0.000003073 -0.000001076 -0.000008416 -0.000008807 0.000005300 -0.000014301 -0.000002147 -0.000013008 -0.000002375 0.000008234 0.000004638 0.000013424 0.000001292 0.000001494 0.000011493 0.000015344 0.000005272 -0.000003972 -0.000014624 -0.000015390 -0.000002544 -0.000008046 -0.000011995 -0.000002739 0.000005240 -0.000000859 -0.000005155 0.000004730 -0.000001455 -0.000008231 0.000006054 -0.000001891 0.000005719 -0.000011391 -0.000007240 0.000004738 0.000004340 0.000007060 0.000025862 -0.000009866 0.000003686 -0.000000916 -0.000002334 -0.000000832 0.000001763 -0.000008282 -0.000002113 -0.000002506 -0.000002743 0.000003748 234.1466999999999 AuxInfo=1/0/N:16,17,18,13,14,15,7,8,9,10,11,12,4,5,6,1,2,3/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)(13,14,15)(16,17,18)/CRV:10.3,11.3,12.3,16.1,17.1,18.1/rA:39O1O1O1NNNCCCC3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4s5;s4s6;s5s6;s1s4;s2s5;s3s6;s10;s11;s12;s13;s14;s15;s7;s7;s8;s8;s9;s9;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000035506 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C12H21N3O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 234.1466999999999 0 1 AuxInfo=1/0/N:16,17,18,13,14,15,7,8,9,10,11,12,4,5,6,1,2,3/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)(13,14,15)(16,17,18)/CRV:10.3,11.3,12.3,16.1,17.1,18.1/rA:39O1O1O1NNNCCCC3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4s5;s4s6;s5s6;s1s4;s2s5;s3s6;s10;s11;s12;s13;s14;s15;s7;s7;s8;s8;s9;s9;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24407.inp" -scrdir="/scratch/" chk=000035506-Freq.chk nprocshared=8 mem=31GB #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 000035506 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 16 16 16 14 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 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 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 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 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| 0.000206 0.000070 0.071055 0.022054 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.471156e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1429.2979042993 222 516 222 69 69 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 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 0 0 234.1466999999999 AuxInfo=1/0/N:16,17,18,13,14,15,7,8,9,10,11,12,4,5,6,1,2,3/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)(13,14,15)(16,17,18)/CRV:10.3,11.3,12.3,16.1,17.1,18.1/rA:39O1O1O1NNNCCCC3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4s5;s4s6;s5s6;s1s4;s2s5;s3s6;s10;s11;s12;s13;s14;s15;s7;s7;s8;s8;s9;s9;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.060043 0.000000 5.117818 6.265482 0.000000 2.321492 3.966225 3.673532 0.000000 3.826315 2.320871 4.429004 2.427573 0.000000 4.486689 4.631960 2.319289 2.419492 2.428943 0.000000 2.795558 2.798387 4.688476 1.474573 1.485280 2.869963 0.000000 3.693643 4.915971 2.780147 1.469877 2.848459 1.484564 2.458929 0.000000 4.792872 3.706274 3.696705 2.852988 1.477575 1.477533 2.483853 2.453428 0.000000 1.264026 4.422508 4.019393 1.411254 3.478844 3.495804 2.499043 2.561734 4.091998 0.000000 4.321255 1.264326 5.374098 3.576001 1.404719 3.621330 2.501799 4.188348 2.570340 4.318897 0.000000 5.083746 5.406405 1.268517 3.383805 3.469199 1.402998 4.041145 2.490820 2.568862 4.074737 4.381504 0.000000 2.460579 5.837630 3.607964 2.511001 4.696936 3.951329 3.880963 2.969751 4.962623 1.534609 5.609750 4.137329 0.000000 5.693263 2.456695 5.700338 4.806274 2.514340 4.119348 3.895624 5.094242 2.986385 5.586955 1.539655 4.574234 6.710321 0.000000 6.192121 5.647412 2.457248 4.638914 3.975181 2.512090 4.962137 3.884486 3.007144 5.344216 4.514304 1.535327 5.522223 4.176653 0.000000 2.815160 6.606673 4.798907 3.841409 5.897042 5.400107 5.042693 4.496239 6.346151 2.545392 6.597747 5.440724 1.539233 7.718616 6.709408 0.000000 6.502021 2.803465 7.033972 6.046925 3.840764 5.611896 5.049309 6.520684 4.513402 6.639757 2.548548 5.971923 7.817264 1.539528 5.452297 8.642192 0.000000 7.197827 6.983662 2.812343 5.840207 5.452599 3.834361 6.355504 5.036917 4.532673 6.327375 5.915531 2.548493 6.193941 5.478018 1.539766 7.211528 6.583815 0.000000 3.575341 3.444937 5.329995 2.117397 2.125955 3.325893 1.109908 2.766225 2.806944 3.249598 3.161267 4.657354 4.540719 4.474114 5.596548 5.754703 5.639706 7.037579 0.000000 2.313557 2.321035 5.423589 2.112781 2.113184 3.826912 1.100554 3.397339 3.411155 2.553729 2.550842 4.852029 4.079548 4.080439 5.701904 4.959236 4.953975 7.043333 1.812466 0.000000 3.963773 5.813067 2.298857 2.137244 3.844113 2.102184 3.417751 1.096247 3.386299 2.709027 5.117108 2.538809 2.499094 5.961179 4.066496 4.015356 7.368928 4.934854 3.771064 4.232264 0.000000 4.367845 5.344783 3.646593 2.110732 3.213601 2.105426 2.721690 1.108673 2.694516 3.323202 4.617107 3.277963 3.789522 5.529988 4.557335 5.302230 6.986203 5.762797 2.563016 3.742086 1.805278 0.000000 5.353330 4.276821 4.380732 3.251039 2.113966 2.097807 2.770206 2.702991 1.110913 4.627733 3.235132 3.329235 5.508346 3.681797 3.821105 6.957665 5.166043 5.311198 2.634902 3.780982 3.684522 2.466760 0.000000 5.616067 3.955319 3.972259 3.845447 2.128758 2.128993 3.429290 3.408667 1.095387 4.974139 2.699052 2.716365 5.780113 2.499047 2.543409 7.108822 4.018520 4.063253 3.801360 4.225214 4.215694 3.698830 1.790287 0.000000 3.166061 6.510017 3.884604 2.774160 5.141213 4.159314 4.199633 2.928849 5.240237 2.166469 6.222201 4.470635 1.109354 7.350630 5.962664 2.182472 8.555677 6.644536 4.617275 4.543605 2.293097 3.490714 5.589102 6.141582 0.000000 3.185462 5.965024 2.625948 2.780650 4.640910 3.478091 4.154569 2.830080 4.665930 2.170656 5.548775 3.327403 1.108064 6.437859 4.668060 2.188119 7.594430 5.185054 4.894594 4.505375 2.191080 3.799693 5.320835 5.342854 1.772578 0.000000 5.746617 3.174908 4.977327 4.796617 2.795164 3.754404 4.200997 4.907647 2.926032 5.499959 2.175655 3.882570 6.419372 1.109070 3.272424 7.420688 2.180752 4.459499 4.908719 4.492053 5.630644 5.488154 3.816795 2.258174 7.102657 5.979693 0.000000 6.386745 3.173704 5.997898 5.175789 2.784639 4.205786 4.202375 5.250511 2.883230 6.160062 2.176617 4.777362 7.273417 1.109129 4.308547 8.413523 2.181283 5.668436 4.540114 4.570063 6.175855 5.492614 3.298899 2.249910 7.786795 6.989792 1.778182 0.000000 6.847115 5.902619 3.218023 5.061675 4.108767 2.725870 5.201678 4.173960 2.894722 5.980689 4.676965 2.174840 6.269848 4.184827 1.108065 7.562825 5.512551 2.185315 5.654817 6.038637 4.493006 4.604467 3.463878 2.234509 6.591283 5.489451 3.413933 4.026159 0.000000 5.906705 4.886104 3.122839 4.627490 3.585752 2.848263 4.727640 4.205213 2.959714 5.254781 3.804285 2.163166 5.641734 3.316474 1.109444 6.721459 4.466418 2.179608 5.476498 5.307595 4.544178 4.949208 3.934246 2.359649 6.241485 4.871223 2.309898 3.633596 1.777610 0.000000 3.909805 7.625953 4.967109 4.676161 6.774524 5.956631 5.981094 5.075706 7.058007 3.501454 7.532656 5.817781 2.181993 8.570514 7.088344 1.104753 9.535127 7.390976 6.657367 5.995193 4.389197 5.863614 7.658897 7.785345 2.515114 2.515582 8.177896 9.242375 7.969981 7.217505 0.000000 2.762178 6.793573 5.729822 4.138330 6.262248 6.039198 5.206999 4.978565 6.856505 2.807264 6.941932 6.276805 2.193358 8.195836 7.583679 1.102981 9.066564 8.198778 5.803074 4.984469 4.611273 5.639931 7.371116 7.700991 2.547878 3.110137 8.030103 8.880599 8.378239 7.557586 1.795711 0.000000 2.774416 6.266177 4.964437 4.139248 5.854320 5.591056 5.166244 4.920501 6.426206 2.804280 6.339777 5.520995 2.189101 7.383364 6.613783 1.102852 8.159730 7.068218 6.022660 4.943260 4.562134 5.836295 7.168502 7.078373 3.103626 2.553899 7.051963 8.186824 7.541985 6.470177 1.793341 1.774656 0.000000 7.494480 3.899093 7.475628 6.923105 4.680812 6.177608 5.993912 7.242210 5.099004 7.554388 3.507131 6.384782 8.644898 2.184965 5.612380 9.492620 1.104805 6.602293 6.559820 5.991848 8.053396 7.703484 5.733039 4.402036 9.383380 8.317951 2.510190 2.516794 5.579706 4.625039 10.332711 9.987922 8.988969 0.000000 6.146358 2.744431 7.059830 6.060668 4.131697 5.880074 5.178613 6.690234 4.972753 6.421941 2.798845 6.128944 7.560997 2.188670 5.687650 8.212361 1.102376 6.705997 5.918106 4.910307 7.455655 7.285648 5.754781 4.587307 8.400054 7.360513 2.546303 3.102107 5.950604 4.632396 9.107650 8.631124 7.616248 1.795683 0.000000 6.758135 2.756935 7.812096 6.372133 4.131188 6.179605 5.189102 6.950094 4.950073 7.003133 2.807961 6.730261 8.304065 2.189111 6.336046 9.125582 1.102595 7.557624 5.626328 4.993406 7.879087 7.294185 5.428522 4.582380 8.991953 8.205887 3.101999 2.540912 6.316519 5.410418 10.079526 9.435410 8.683344 1.795308 1.773105 0.000000 8.031033 7.366010 3.904129 6.725021 6.020014 4.675272 7.080736 5.981530 5.123044 7.243036 6.287456 3.504871 7.205403 5.587793 2.184516 8.182747 6.531692 1.104533 7.762287 7.728878 5.974641 6.668387 5.891805 4.450666 7.703656 6.212083 4.531669 5.730232 2.527796 2.502380 8.388284 9.167897 7.955751 6.366656 6.689860 7.545021 0.000000 7.712123 7.790838 2.841565 6.189724 6.047871 4.096968 6.834959 5.177910 4.966008 6.720015 6.688588 2.826455 6.421792 6.335232 2.191514 7.492481 7.533241 1.103003 7.412393 7.618614 4.930127 5.791855 5.584645 4.597152 6.709126 5.390737 5.376321 6.413541 2.541158 3.102813 7.556075 8.485549 7.488400 7.563757 7.715087 8.464523 1.793678 0.000000 6.857826 7.043936 2.687496 5.806331 5.690003 4.152328 6.456735 5.167393 4.989138 6.045824 6.103807 2.786786 5.765851 5.804266 2.187673 6.598875 6.817158 1.102143 7.252285 7.029816 4.934405 6.035796 5.872150 4.654638 6.319268 4.713753 4.761426 6.181948 3.103698 2.548628 6.711838 7.633749 6.368709 6.909164 6.761318 7.821211 1.795110 1.774824 0.000000 C12H21N3O3 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 0 0 234.1466999999999 AuxInfo=1/0/N:16,17,18,13,14,15,7,8,9,10,11,12,4,5,6,1,2,3/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)(13,14,15)(16,17,18)/CRV:10.3,11.3,12.3,16.1,17.1,18.1/rA:39O1O1O1NNNCCCC3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4s5;s4s6;s5s6;s1s4;s2s5;s3s6;s10;s11;s12;s13;s14;s15;s7;s7;s8;s8;s9;s9;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4246038 0.3328655 0.2253605 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= 11325 NPrTT= 57057 LenC2= 10273 LenP2D= 32817. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 2.62D-03 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 214 214 214 214 214 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -858.221352075977 -857.662334307415 0.559017768561 -858.409123971615 -0.746789664199 -858.728682438652 -0.319558467037 -858.731499472382 -0.002817033730 -858.734410605920 -0.002911133538 -858.734805202776 -0.000394596856 -858.734960299020 -0.000155096243 -858.734971239339 -0.000010940319 -858.734971784804 -0.000000545465 -858.734922771753 0.000049013050 -858.734923504787 -0.000000733033 -858.734923284801 0.000000219986 -858.734923557139 -0.000000272338 -858.734923568886 -0.000000011747 -858.734923569132 -0.000000000246 -858.734923569323 -0.000000000190 -858.734923569384 -0.000000000061 -858.734923569 18 8.546210017246e+02 -4.861878466547e+03 1.719224636954e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082513. IVT= 169960 IEndB= 169960 NGot= 4160749568 MDV= 3854211728 LenX= 3854211728 LenY= 3854162003 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= 24753 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 4160748952 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311923970. 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.06D-14 1.00D-09 XBig12= 2.12D+02 4.66D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.06D-14 1.00D-09 XBig12= 1.03D+02 1.96D+00. 117 vectors produced by pass 2 Test12= 1.06D-14 1.00D-09 XBig12= 1.81D-01 2.91D-02. 117 vectors produced by pass 3 Test12= 1.06D-14 1.00D-09 XBig12= 1.55D-04 9.46D-04. 65 vectors produced by pass 4 Test12= 1.06D-14 1.00D-09 XBig12= 1.51D-08 1.03D-05. 3 vectors produced by pass 5 Test12= 1.06D-14 1.00D-09 XBig12= 1.26D-12 9.03D-08. 1 vectors produced by pass 6 Test12= 1.06D-14 1.00D-09 XBig12= 3.40D-16 1.54D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 537 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 158.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 176.235 -3.131 167.108 1.173 2.755 132.335 261.958 -18.363 295.098 10.826 25.081 239.413 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2223.800S Fri May 5 14:29:21 2017 -18.75267 -18.74107 -18.73424 -14.05273 -14.04601 -14.03889 -10.02004 -10.01089 -10.00202 -10.00178 -9.98617 -9.97283 -9.92891 -9.92400 -9.90448 -9.89553 -9.89031 -9.87735 -0.97202 -0.95891 -0.94969 -0.91361 -0.84662 -0.84585 -0.72358 -0.71885 -0.70262 -0.67518 -0.66713 -0.65154 -0.59284 -0.58783 -0.56271 -0.52837 -0.52100 -0.51039 -0.47704 -0.47232 -0.45228 -0.44568 -0.43808 -0.43577 -0.42811 -0.42211 -0.41561 -0.40393 -0.37780 -0.37381 -0.36818 -0.35791 -0.35481 -0.34716 -0.34203 -0.34101 -0.33809 -0.33078 -0.32571 -0.32444 -0.31998 -0.31505 -0.30839 -0.30565 -0.29296 -0.24781 -0.22642 -0.22064 -0.21875 -0.21039 -0.20331 -0.05036 -0.03426 -0.02632 0.04165 0.05934 0.06476 0.06992 0.07414 0.07655 0.08547 0.09352 0.09730 0.10140 0.10306 0.11473 0.12399 0.13243 0.13782 0.14468 0.15604 0.16005 0.16028 0.17080 0.17309 0.17638 0.17766 0.17916 0.18291 0.18329 0.18797 0.19133 0.19466 0.19520 0.19880 0.20276 0.20759 0.21543 0.22601 0.23391 0.24399 0.25349 0.25940 0.26381 0.27523 0.27755 0.28545 0.28873 0.29048 0.29427 0.30438 0.30624 0.32148 0.32710 0.33422 0.34132 0.35105 0.35369 0.37044 0.37658 0.38257 0.39365 0.40291 0.40969 0.41787 0.42944 0.44538 0.44907 0.45339 0.47005 0.48859 0.49190 0.50458 0.51168 0.51489 0.52828 0.55256 0.56881 0.59125 0.60570 0.63064 0.66409 0.66916 0.67150 0.67729 0.69182 0.72172 0.75133 0.76321 0.82151 0.83718 0.84666 0.85576 0.85796 0.86576 0.88265 0.89189 0.89727 0.90183 0.90616 0.90968 0.92225 0.93017 0.95373 0.97655 0.98016 0.99821 1.01369 1.01880 1.03656 1.06987 1.07292 1.08257 1.08762 1.09600 1.09914 1.11687 1.11874 1.14520 1.16008 1.16450 1.19376 1.22596 1.25993 1.28081 1.31209 1.31690 1.35780 1.37640 1.37816 1.51626 1.54331 1.55281 1.66950 1.68046 1.69697 22.38866 22.40180 22.41096 22.49635 22.56318 22.56532 22.57089 22.57759 22.58869 22.63835 22.65748 22.66704 31.46091 31.50721 31.51824 41.54198 41.54468 41.56252 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 38 39 O O O N 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 H H H H H H H -0.264181 -0.261221 -0.283884 -0.117569 -0.126868 -0.106583 -0.395173 -0.447175 -0.441038 0.285407 0.287756 0.299023 -0.505939 -0.494800 -0.492305 -0.675278 -0.669627 -0.671163 0.245229 0.328687 0.300651 0.251986 0.250696 0.272711 0.223543 0.275132 0.221988 0.226226 0.228332 0.230331 0.207760 0.228398 0.232090 0.205412 0.238749 0.233792 0.209345 0.228743 0.240816 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 N N N C C C C C C C C C C C C -0.264181 -0.261221 -0.283884 -0.117569 -0.126868 -0.106583 0.178744 0.105462 0.082370 0.285407 0.287756 0.299023 -0.007265 -0.046586 -0.033642 -0.007031 0.008326 0.007741 0.00000 1.16476096e+00 1.83471903e+00 1.62412831e+00 1.76234970e+02 -3.13051274e+00 1.67107916e+02 1.17313434e+00 2.75539080e+00 1.32335456e+02 -13.1027 -9.0626 -4.6793 0.0005 0.0006 0.0007 28.6916 32.5621 42.5860 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.1851 32.5211 42.5605 52.8806 64.0084 68.8535 94.8696 100.1864 105.0613 155.6595 163.9819 185.5684 197.3996 200.9801 209.1997 262.4506 271.4233 304.3706 313.7029 326.4103 348.5983 361.6228 394.2855 438.0048 479.9953 515.5727 526.2457 544.0405 548.6207 566.3001 595.7076 612.8524 669.7298 744.9152 749.2929 809.2847 812.9362 813.9397 837.1809 905.7525 926.3424 942.3062 971.9261 987.6895 1009.9371 1013.4786 1026.7111 1062.5391 1074.3558 1077.4035 1079.2757 1082.6660 1083.1702 1107.3225 1120.1506 1167.1111 1176.9172 1203.6329 1218.9495 1226.8456 1252.5664 1258.7983 1263.9375 1306.3113 1309.5831 1329.1830 1337.0150 1354.2980 1365.0654 1391.7193 1395.1433 1396.1786 1396.8990 1399.2092 1401.7110 1442.9693 1448.4330 1452.5021 1466.2233 1467.4691 1468.2259 1471.0031 1473.6154 1478.5208 1479.0665 1479.5152 1482.6431 1589.1557 1596.9993 1615.0936 2953.5536 2963.8228 2964.9487 2969.4882 2970.4269 2981.0403 2999.0919 3001.3630 3002.2778 3016.1100 3022.0905 3022.9453 3095.5586 3098.3280 3098.5737 3105.6685 3108.2545 3111.5932 3111.9809 3145.7081 3149.2021 3.8158 3.9251 4.1000 4.7372 4.3195 5.6113 1.8069 1.9491 1.6657 3.9029 2.8585 3.5534 1.2902 1.2390 1.3491 3.6331 3.8724 3.4292 3.5776 3.0282 3.3277 3.8351 4.9738 1.8125 3.5739 3.3309 4.5359 2.7009 2.7792 3.3651 4.7254 4.7452 4.1788 3.9121 3.8288 1.3477 1.3520 1.3524 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