Gaussian 09 GINC-KIMIK2021 CBGUSER 000189370 EM64L-G09RevD.01 17-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 224.17329999999987 0 1 AuxInfo=1/0/N:6,7,8,18,16,17,14,15,12,5,10,11,9,13,4,3,2,1/E:(1,2,3)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.2/rA:38ONN2CCCCCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s4;s4;s2;s2s3;s9;s3s9;s1s11;s11;s13;s14;s15s16;s1;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s10;s12;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17155.inp" -scrdir="/scratch/" chk=000189370.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000189370 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 2 2 2 3 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 11 11 12 13 14 14 15 15 16 16 17 18 18 18 13 18 5 9 10 10 12 5 6 7 8 19 20 21 22 23 24 25 26 27 28 29 11 12 30 13 14 31 15 16 32 17 33 17 34 35 36 37 38 1.3925 1.452 1.4706 1.4063 1.4056 1.3565 1.3886 1.5634 1.5409 1.5361 1.5341 1.1129 1.1203 1.0954 1.096 1.0943 1.0937 1.0959 1.0969 1.096 1.0947 1.097 1.4566 1.4073 1.0778 1.4092 1.4075 1.075 1.4035 1.3954 1.0915 1.3939 1.0886 1.4006 1.0887 1.0896 1.0943 1.0934 1.0959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 5 5 9 10 5 5 5 6 6 7 2 2 2 4 4 19 4 4 4 21 21 22 4 4 4 24 24 25 4 4 4 27 27 28 2 2 11 2 2 3 9 9 13 3 3 9 1 1 11 11 11 16 13 13 17 14 14 17 15 15 16 1 1 1 36 36 37 1 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 18 9 10 10 12 6 7 8 7 8 8 4 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 11 12 12 3 30 30 13 14 14 9 31 31 11 15 15 16 32 32 17 33 33 17 34 34 16 35 35 36 37 38 37 38 38 115.3352 127.2353 125.8293 106.9348 106.4394 106.7678 110.3329 110.3509 109.5916 109.6714 110.0672 113.9227 108.708 108.7726 109.513 109.6621 105.9519 111.8376 110.9175 112.1085 106.9074 107.7762 107.0184 112.0957 111.1251 111.6423 107.2293 107.7519 106.7236 111.8365 111.4494 111.5832 107.5027 106.992 107.2138 125.6048 105.7912 128.5928 110.5931 123.7626 125.6437 123.6652 118.6311 117.7027 110.24 121.7533 128.0051 123.1575 114.8217 121.7947 120.9272 119.0692 120.0025 119.1687 119.2434 121.5877 120.2996 119.8295 119.8708 120.0942 119.8988 120.0057 111.0753 109.5046 102.0132 111.3061 111.2953 111.2876 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 13 13 13 9 9 9 10 10 10 5 5 10 10 5 5 9 9 12 12 10 10 6 6 6 7 7 7 8 8 8 5 5 5 7 7 7 8 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 2 2 12 12 2 2 11 11 9 9 14 14 9 9 13 13 1 1 11 11 11 11 32 32 13 13 33 33 14 14 34 34 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 13 13 18 18 18 5 5 5 5 5 5 9 9 9 9 10 10 10 10 10 10 12 12 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 11 15 36 37 38 4 19 20 4 19 20 11 12 11 12 3 30 3 30 2 30 9 31 2 19 20 2 19 20 2 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 13 14 13 14 3 31 3 31 1 15 1 15 16 32 16 32 17 33 17 33 17 34 17 34 16 35 16 35 15 35 15 35 -66.327 119.0561 61.5697 -61.7703 -179.7494 -92.72 144.8669 29.9335 86.9634 -35.4497 -150.3831 1.0378 179.9067 -178.6938 0.175 179.901 0.1829 -0.3625 179.9194 0.3953 -179.8931 -0.281 -179.863 179.2998 -58.7302 57.1347 -61.6793 60.2907 176.1556 60.1733 -177.8568 -61.9918 -60.4484 -179.6956 60.736 -179.9499 60.8029 -58.7655 59.1182 -60.129 -179.6973 -56.2051 -176.176 64.7991 61.0829 -58.8881 -177.9129 -178.2252 61.8039 -57.2209 55.1751 175.5425 -64.6322 -62.1715 58.1959 178.0212 177.1845 -62.4481 57.3772 -58.0997 122.2682 123.2929 -56.3391 0.0617 179.6105 178.885 -1.5662 4.9277 179.1781 -175.4371 -1.1867 -179.4183 0.2128 0.9276 -179.4413 175.1482 -4.6918 0.4502 -179.3898 0.0535 179.9396 -179.5741 0.312 0.5714 -179.8556 -179.5925 -0.0195 -0.8235 179.6039 179.2904 -0.2822 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 208 228 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 38 38 38 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= 11026 NPrTT= 55716 LenC2= 10316 LenP2D= 33967. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 6.28D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00229 0.00241 0.00287 0.00326 0.00383 0.00669 0.00993 0.01090 0.01550 0.01797 0.01837 0.01902 0.01983 0.02029 0.02062 0.02078 0.02106 0.02119 0.02130 0.02147 0.03506 0.04493 0.04569 0.04925 0.05114 0.05295 0.05367 0.05381 0.05437 0.05498 0.05545 0.05574 0.05679 0.05981 0.09892 0.10116 0.10583 0.13214 0.14711 0.15296 0.15416 0.15745 0.15837 0.15994 0.15997 0.15998 0.15999 0.16000 0.16000 0.16000 0.16000 0.16003 0.16005 0.16011 0.16054 0.16113 0.16167 0.16892 0.19691 0.22017 0.22540 0.23648 0.23934 0.24387 0.24866 0.25085 0.25425 0.26511 0.28322 0.28775 0.28985 0.29867 0.31729 0.32285 0.34060 0.34080 0.34123 0.34146 0.34149 0.34181 0.34221 0.34274 0.34307 0.34354 0.34404 0.34602 0.34685 0.34864 0.34952 0.34972 0.35751 0.36230 0.36513 0.36895 0.37491 0.38882 0.39726 0.41402 0.41782 0.43509 0.44695 0.45456 0.45790 0.46371 0.46532 0.46920 0.50258 0.52636 RFO step: Lambda=-5.50928413D-08. 1 2 3 0.00139301 0.00000160 0.00000000 0.00000103 0.00000009 0.00000009 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 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 2.68385 2.79609 2.79517 2.67467 2.63384 2.54933 2.64403 2.95582 2.93481 2.92866 2.92768 2.09254 2.08213 2.09051 2.08889 2.09207 2.09290 2.08975 2.08791 2.08931 2.08999 2.08765 2.79127 2.65628 2.05525 2.69924 2.68939 2.05648 2.66790 2.66526 2.07064 2.66782 2.06868 2.67306 2.06952 2.07002 2.08855 2.09133 2.07980 2.01271 2.24162 2.17856 1.86023 1.82817 1.85234 1.93804 1.93614 1.91016 1.91258 1.91356 2.02026 1.86919 1.88133 1.89419 1.92212 1.87076 1.94188 1.92559 1.94450 1.88219 1.88636 1.88097 1.94436 1.92376 1.94653 1.87909 1.88889 1.87860 1.94461 1.92113 1.94330 1.88706 1.88307 1.88252 2.20866 1.83236 2.24216 1.96222 2.13532 2.18564 2.16188 2.07255 2.04833 1.94171 2.11831 2.22226 2.12942 2.03866 2.11437 2.12430 2.06233 2.09624 2.09923 2.06203 2.12184 2.09174 2.09180 2.09949 2.08725 2.09379 2.10210 1.94652 1.92047 1.83952 1.91541 1.92148 1.91927 -1.19011 1.99246 1.03881 -1.09106 3.12362 -1.59326 2.57519 0.56721 1.45743 -0.65731 -2.66528 -0.09027 3.05541 3.12916 -0.00835 -3.06566 0.07816 0.00167 -3.13770 0.00579 -3.13810 -0.01137 -3.11016 3.11952 -1.06241 0.98049 -1.08930 1.01196 3.05486 1.04329 -3.13864 -1.09574 -1.05920 3.13564 1.04712 3.13136 1.04301 -1.04551 1.03248 -1.05587 3.13880 -1.00981 -3.09468 1.10286 1.02943 -1.05544 -3.14108 3.12771 1.04285 -1.04280 0.98399 3.07727 -1.11918 -1.05560 1.03768 3.12441 3.13078 -1.05913 1.02760 -0.91840 2.25526 2.21815 -0.89137 0.01239 3.10802 -3.12501 -0.02938 0.02448 3.12335 3.13442 -0.04990 3.13890 -0.02959 0.02729 -3.14120 3.13438 -0.02138 0.03338 -3.12237 0.01206 3.13502 -3.10213 0.02083 0.00747 3.13879 -3.11947 0.01186 -0.02985 3.12206 3.13046 -0.00082 -0.00002 -0.00002 0.00003 -0.00001 0.00001 -0.00002 0.00005 0.00002 0.00000 0.00003 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00004 -0.00002 -0.00003 -0.00001 0.00000 -0.00002 0.00000 -0.00003 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00002 -0.00001 -0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00002 0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00001 -0.00009 0.00002 -0.00001 0.00001 0.00002 -0.00001 0.00004 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00004 0.00001 0.00000 -0.00004 -0.00003 -0.00001 -0.00004 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00002 0.00000 -0.00017 -0.00001 0.00004 0.00000 -0.00002 0.00002 -0.00003 -0.00002 0.00002 0.00004 -0.00002 -0.00007 0.00003 -0.00002 0.00002 -0.00005 0.00010 -0.00003 0.00002 -0.00002 0.00003 0.00000 0.00000 -0.00004 0.00004 -0.00002 0.00000 0.00002 0.00001 0.00002 0.00000 -0.00004 0.00000 0.00002 0.00000 0.00010 0.00001 -0.00011 0.00001 -0.00006 0.00005 -0.00002 0.00000 0.00002 -0.00001 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0.00002 -0.00004 -0.00025 0.00006 0.00006 -0.00002 0.00000 0.00001 0.00001 0.00006 -0.00004 0.00002 -0.00006 -0.00003 0.00005 -0.00008 -0.00005 -0.00008 0.00022 -0.00004 0.00003 -0.00006 0.00006 0.00001 0.00001 -0.00007 0.00000 -0.00005 0.00001 0.00005 0.00007 0.00001 -0.00004 -0.00006 0.00000 0.00006 0.00002 0.00013 0.00008 -0.00021 0.00002 -0.00015 0.00013 -0.00003 -0.00004 0.00007 -0.00007 0.00017 -0.00010 -0.00016 0.00019 -0.00003 -0.00005 -0.00003 0.00008 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00004 0.00002 -0.00007 0.00003 0.00005 -0.00011 0.00009 0.00001 -0.00185 -0.00183 -0.00109 -0.00093 -0.00098 -0.00027 -0.00021 -0.00045 0.00134 0.00139 0.00116 0.00192 0.00129 0.00054 -0.00009 -0.00117 -0.00133 0.00014 -0.00002 -0.00013 0.00003 0.00007 -0.00001 -0.00105 -0.00104 -0.00086 -0.00108 -0.00108 -0.00089 -0.00110 -0.00110 -0.00091 0.00029 0.00022 0.00023 0.00029 0.00022 0.00023 0.00038 0.00031 0.00032 -0.00001 0.00003 -0.00003 -0.00001 0.00002 -0.00003 -0.00005 -0.00002 -0.00007 -0.00011 -0.00012 -0.00016 -0.00017 -0.00018 -0.00022 -0.00010 -0.00011 -0.00014 -0.00081 -0.00080 -0.00003 -0.00002 0.00001 0.00011 -0.00064 -0.00054 0.00000 -0.00003 -0.00001 -0.00004 -0.00003 -0.00005 -0.00001 -0.00004 0.00005 0.00016 0.00008 0.00019 0.00003 0.00007 0.00005 0.00009 -0.00006 -0.00004 -0.00018 -0.00016 0.00001 -0.00001 -0.00003 -0.00005 2.68379 2.79598 2.79521 2.67457 2.63387 2.54929 2.64412 2.95590 2.93478 2.92879 2.92769 2.09250 2.08210 2.09048 2.08884 2.09205 2.09289 2.08970 2.08787 2.08928 2.08997 2.08761 2.79136 2.65627 2.05524 2.69920 2.68929 2.05644 2.66782 2.66526 2.07063 2.66778 2.06869 2.67300 2.06950 2.07000 2.08854 2.09134 2.07977 2.01246 2.24168 2.17862 1.86021 1.82817 1.85235 1.93805 1.93621 1.91012 1.91259 1.91350 2.02023 1.86924 1.88125 1.89413 1.92204 1.87098 1.94184 1.92562 1.94444 1.88225 1.88637 1.88098 1.94430 1.92376 1.94648 1.87910 1.88894 1.87867 1.94463 1.92109 1.94324 1.88706 1.88313 1.88254 2.20879 1.83244 2.24195 1.96224 2.13517 2.18577 2.16185 2.07252 2.04840 1.94164 2.11848 2.22216 2.12926 2.03885 2.11433 2.12425 2.06230 2.09632 2.09923 2.06204 2.12183 2.09174 2.09180 2.09950 2.08728 2.09375 2.10212 1.94645 1.92050 1.83957 1.91530 1.92158 1.91928 -1.19196 1.99063 1.03771 -1.09199 3.12264 -1.59353 2.57497 0.56676 1.45877 -0.65591 -2.66413 -0.08835 3.05670 3.12970 -0.00844 -3.06683 0.07682 0.00182 -3.13771 0.00566 -3.13807 -0.01130 -3.11017 3.11848 -1.06345 0.97964 -1.09038 1.01088 3.05397 1.04218 -3.13975 -1.09666 -1.05891 3.13586 1.04735 3.13165 1.04323 -1.04528 1.03286 -1.05556 3.13912 -1.00982 -3.09465 1.10283 1.02942 -1.05541 -3.14111 3.12766 1.04283 -1.04287 0.98388 3.07715 -1.11934 -1.05577 1.03749 3.12419 3.13068 -1.05924 1.02746 -0.91921 2.25445 2.21812 -0.89140 0.01241 3.10813 -3.12565 -0.02992 0.02448 3.12332 3.13440 -0.04994 3.13887 -0.02963 0.02727 -3.14124 3.13442 -0.02121 0.03346 -3.12218 0.01209 3.13509 -3.10207 0.02092 0.00740 3.13875 -3.11965 0.01169 -0.02984 3.12205 3.13043 -0.00087 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000050 0.000010 0.008394 0.001393 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.452315e-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 1 2 2 2 3 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 11 11 12 13 14 14 15 15 16 16 17 18 18 18 13 18 5 9 10 10 12 5 6 7 8 19 20 21 22 23 24 25 26 27 28 29 11 12 30 13 14 31 15 16 32 17 33 17 34 35 36 37 38 1.4202 1.4796 1.4791 1.4154 1.3938 1.349 1.3992 1.5642 1.553 1.5498 1.5493 1.1073 1.1018 1.1063 1.1054 1.1071 1.1075 1.1058 1.1049 1.1056 1.106 1.1047 1.4771 1.4056 1.0876 1.4284 1.4232 1.0882 1.4118 1.4104 1.0957 1.4117 1.0947 1.4145 1.0951 1.0954 1.1052 1.1067 1.1006 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 5 5 9 10 5 5 5 6 6 7 2 2 2 4 4 19 4 4 4 21 21 22 4 4 4 24 24 25 4 4 4 27 27 28 2 2 11 2 2 3 9 9 13 3 3 9 1 1 11 11 11 16 13 13 17 14 14 17 15 15 16 1 1 1 36 36 37 1 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 18 9 10 10 12 6 7 8 7 8 8 4 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 11 12 12 3 30 30 13 14 14 9 31 31 11 15 15 16 32 32 17 33 33 17 34 34 16 35 35 36 37 38 37 38 38 115.32 128.4355 124.8222 106.5835 104.7463 106.1314 111.0416 110.9329 109.4441 109.5825 109.6387 115.7523 107.0969 107.7922 108.5289 110.1294 107.1868 111.2613 110.3282 111.4116 107.8416 108.0807 107.7719 111.4039 110.2233 111.528 107.6642 108.2256 107.6358 111.4182 110.0725 111.3427 108.1206 107.8917 107.8604 126.5468 104.9866 128.4661 112.4272 122.3445 125.2281 123.8664 118.7486 117.3609 111.2516 121.3699 127.3259 122.0068 116.8065 121.1442 121.7135 118.1629 120.1056 120.2771 118.1455 121.5723 119.8481 119.8512 120.292 119.5907 119.9651 120.4415 111.5273 110.0347 105.3969 109.7448 110.0928 109.9662 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 18 13 13 13 9 9 9 10 10 10 5 5 10 10 5 5 9 9 12 12 10 10 6 6 6 7 7 7 8 8 8 5 5 5 7 7 7 8 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 2 2 12 12 2 2 11 11 9 9 14 14 9 9 13 13 1 1 11 11 11 11 32 32 13 13 33 33 14 14 34 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 13 13 18 18 18 5 5 5 5 5 5 9 9 9 9 10 10 10 10 10 10 12 12 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 11 15 36 37 38 4 19 20 4 19 20 11 12 11 12 3 30 3 30 2 30 9 31 2 19 20 2 19 20 2 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 13 14 13 14 3 31 3 31 1 15 1 15 16 32 16 32 17 33 17 33 17 34 17 34 16 35 16 35 15 35 15 -68.188 114.1594 59.5191 -62.5133 178.9702 -91.2871 147.5473 32.4988 83.5048 -37.6608 -152.7094 -5.172 175.062 179.2875 -0.4785 -175.6494 4.478 0.0959 -179.7767 0.3319 -179.7998 -0.6514 -178.1988 178.7355 -60.8715 56.1781 -62.4122 57.9809 175.0305 59.7759 -179.831 -62.7814 -60.6875 179.6592 59.9958 179.4136 59.7602 -59.9032 59.1566 -60.4968 179.8398 -57.858 -177.3122 63.1892 58.9821 -60.472 -179.9707 179.2048 59.7507 -59.748 56.3787 176.3146 -64.1241 -60.4815 59.4544 179.0157 179.3802 -60.6839 58.8774 -52.6204 129.2168 127.0909 -51.0719 0.7101 178.0766 -179.0498 -1.6833 1.4026 178.9545 179.589 -2.8591 179.8457 -1.6952 1.5634 -179.9775 179.5866 -1.2247 1.9125 -178.8989 0.6908 179.6233 -177.7388 1.1936 0.4278 179.8396 -178.7325 0.6793 -1.7102 178.8809 179.3621 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 224.17329999999987 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6.782473 4.604568 3.806532 6.006185 2.474852 4.569089 2.822079 1.410396 2.442563 0.000000 3.718078 5.320941 6.576994 5.928606 5.478051 6.512581 7.243136 5.043746 4.338645 6.532436 2.862608 5.311781 2.448664 2.444580 1.411750 1.414525 0.000000 1.479626 3.520195 4.595361 5.313481 3.848766 5.918636 6.347316 5.677498 3.254210 4.315354 3.154161 3.994675 2.450264 4.445107 3.462766 5.072739 4.679165 0.000000 3.620240 2.092143 3.984814 2.184847 1.107327 2.704455 2.774405 3.511890 3.396522 2.697209 4.154705 4.280259 4.256848 5.371152 5.473397 6.391185 6.430586 4.059342 0.000000 2.277949 2.097100 4.352943 2.201534 1.101815 2.686564 3.520335 2.833533 2.763044 3.371099 2.879214 4.052670 2.695643 4.075696 3.772175 4.870259 4.740637 3.263082 1.777976 0.000000 4.347429 4.135735 6.361763 2.209461 2.740443 1.106253 3.508986 2.787174 4.904546 5.232361 4.815807 6.179849 4.577685 5.605199 5.136639 6.093431 5.870418 5.555878 3.076473 2.466910 0.000000 5.867043 4.736187 6.691487 2.196946 3.474430 1.105392 2.775117 2.783562 5.651567 5.535798 5.822495 6.733310 5.943328 6.425456 6.578342 7.040821 7.098614 6.974787 3.722802 3.719463 1.787459 0.000000 5.159480 4.146664 6.141511 2.211982 2.737101 1.107075 2.793476 3.512047 5.308346 4.843754 5.689429 6.358772 5.640515 6.637481 6.489605 7.392838 7.316868 6.038043 2.479446 3.022061 1.791535 1.787331 0.000000 5.953604 3.454152 4.653227 2.209341 2.814382 2.785168 1.107516 3.510706 4.750783 3.433735 5.687723 5.301444 6.214803 6.523525 7.353606 7.631622 7.994889 6.478910 2.564570 3.804370 3.811703 3.124242 2.587560 0.000000 6.557806 4.139448 5.362222 2.193079 3.528827 2.778721 1.105849 2.774218 5.122959 4.360918 5.805722 5.742028 6.471630 6.292578 7.409644 7.272376 7.773517 7.343968 3.777403 4.365040 3.795848 2.561753 3.143779 1.786830 0.000000 5.801705 2.844205 3.622841 2.208905 2.858043 3.510435 1.104875 2.793651 3.799702 2.738123 4.800566 4.143667 5.686714 5.366790 6.819204 6.567816 7.207167 6.321169 3.178229 3.878379 4.380486 3.796496 3.816070 1.792420 1.784374 0.000000 4.029622 3.391507 5.298975 2.207623 2.799608 2.799040 3.509191 1.105614 3.497150 4.596057 3.108696 4.722707 3.433126 3.384595 3.917317 3.899399 4.130081 5.277292 3.812325 2.620610 2.595349 3.154198 3.820549 4.380404 3.797846 3.813614 0.000000 5.641017 4.122314 5.721906 2.190784 3.525735 2.770286 2.779546 1.105975 4.511677 4.962943 4.535843 5.459694 5.125506 4.644872 5.684728 5.278887 5.754786 6.765536 4.350750 3.822385 3.120818 2.559975 3.793657 3.796661 2.561485 3.144913 1.790580 0.000000 4.739999 2.818860 4.134423 2.206006 2.860393 3.510064 2.783600 1.104736 2.909762 3.625372 3.125939 3.730624 4.076945 3.246569 4.873190 4.220616 4.936439 5.641927 3.856679 3.258756 3.813801 3.798045 4.380939 3.812678 3.121783 2.588236 1.786982 1.786919 0.000000 5.090796 2.178857 2.166898 3.540260 2.836902 4.712256 3.094800 4.493712 3.292370 1.087589 4.682228 3.234967 5.399728 5.677560 6.779662 7.008229 7.483875 4.993120 2.606721 3.800250 5.355407 5.456167 4.598431 2.880433 4.125358 2.610606 5.148275 5.272501 4.206007 0.000000 4.748994 3.300818 2.174205 5.541912 4.722335 6.965833 5.844483 5.305669 2.239453 3.212516 2.998628 1.088243 4.169635 3.246660 5.220051 4.506344 5.365101 4.470200 5.347207 4.983136 7.117102 7.699213 7.407136 6.349824 6.683889 5.085142 5.445450 6.222434 4.445393 4.231804 0.000000 4.649704 3.852071 4.200551 4.918389 4.682879 6.178240 5.613115 3.923584 2.671298 4.558333 2.167499 2.983291 3.425896 1.095735 3.909390 2.177201 3.438750 5.204113 5.704290 4.657754 6.117705 6.670783 6.987496 6.489031 6.135770 5.098973 3.750351 4.631828 3.088210 5.572590 2.892744 0.000000 2.586509 5.338482 6.932487 5.940073 5.172205 6.173085 7.399635 5.556056 4.717547 6.622207 3.449389 5.869925 2.156285 3.908103 1.094699 3.446350 2.193104 3.605193 5.861197 4.169109 5.344417 6.940890 6.736340 7.906426 8.057476 7.577199 4.593341 6.381796 5.751730 7.429608 6.150915 5.003579 0.000000 5.335870 5.827443 6.575518 6.430474 6.279124 7.308623 7.453182 5.210086 4.669603 6.808645 3.460825 5.264800 3.917179 2.173981 3.438020 1.095144 2.182426 6.136210 7.344453 5.865079 6.909875 7.709595 8.236314 8.373810 7.838341 7.181537 4.565720 5.726752 4.748986 7.815173 5.063498 2.505198 4.360164 0.000000 4.588012 6.395142 7.666752 6.836396 6.465359 7.285662 8.188680 5.889934 5.433926 7.623071 3.957951 6.387265 3.439999 3.440248 2.176640 2.184241 1.095406 5.550272 7.404592 5.671758 6.555713 7.802557 8.113433 8.956780 8.652580 8.201401 4.913442 6.492179 5.850858 8.564618 6.383645 4.348389 2.532108 2.521921 0.000000 2.147306 2.909729 3.575530 5.105445 3.621062 5.956458 5.930074 5.487786 2.594028 3.459383 2.923930 3.057268 2.753007 4.213129 3.978955 5.095871 5.007864 1.105214 3.838423 3.337711 5.784739 6.993531 6.077760 6.063224 6.968636 5.737316 5.273171 6.593069 5.277479 4.199064 3.549629 4.775100 4.368911 6.111157 5.979607 0.000000 2.129789 4.456048 5.291522 6.286371 4.876162 6.893076 7.359612 6.484934 3.920614 5.218988 3.562839 4.523883 2.752990 4.644091 3.415311 5.059092 4.551107 1.106683 5.155347 4.229700 6.446498 7.925161 7.071067 7.547677 8.335680 7.284410 5.982802 7.564809 6.388193 5.967824 4.762162 5.456215 3.445271 6.070306 5.304993 1.809050 0.000000 2.065260 3.967300 5.117358 5.558094 4.048363 5.962258 6.544239 6.169996 4.044600 4.654078 4.107643 4.768711 3.340475 5.454288 4.286528 6.080587 5.596391 1.100585 3.972701 3.483866 5.606866 7.056129 5.889087 6.500884 7.559271 6.632948 5.818058 7.231018 6.265086 5.124067 5.344829 6.201412 4.232982 7.159631 6.416614 1.807911 1.807718 0.000000 0.5456336 0.3397079 0.2976946 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= 216 216 216 216 217 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 11026 NPrTT= 55716 LenC2= 10276 LenP2D= 33678. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 6.68D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 215 215 215 215 215 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -766.939567659306 -767.018349462600 -0.078781803295 -767.198922938666 -0.180573476066 -766.611193699494 0.587729239172 -767.198591408777 -0.587397709283 -767.267224705543 -0.068633296766 -767.267496747990 -0.000272042446 -767.267574980584 -0.000078232594 -767.267583351673 -0.000008371089 -767.267586004137 -0.000002652464 -767.267688308978 -0.000102304841 -767.267688702186 -0.000000393208 -767.267688587955 0.000000114231 -767.267688757984 -0.000000170028 -767.267688762371 -0.000000004387 -767.267688762612 -0.000000000241 -767.267688762687 -0.000000000075 -767.267688762697 -0.000000000010 -767.267688763 18 7.640125356843e+02 -4.533507722632e+03 1.627749516848e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063491. IVT= 166466 IEndB= 166466 NGot= 939524096 MDV= 643857426 LenX= 643857426 LenY= 643808585 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.11072482e-01 8.89680099e-01 9.36819875e-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 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.005414823 0.002360964 0.007326064 0.003334115 -0.010024013 0.000482985 0.011729676 -0.007789888 -0.000052985 -0.000175723 -0.003744950 0.004862550 -0.002865671 0.006861668 0.009489590 0.000133027 0.001945508 0.000078105 0.000556003 0.000906800 -0.004630835 -0.002802506 0.000903803 -0.003085458 0.003578866 -0.008898307 -0.005245587 -0.021303888 0.007063002 -0.005568758 0.000642065 -0.001304083 -0.001166712 0.010600468 0.006808450 0.009756968 -0.003449563 0.010959824 0.007130512 -0.001452786 -0.000565029 -0.008059310 -0.000135272 0.000125340 0.001571954 -0.003583057 0.006762567 -0.008512353 -0.008325167 0.009862849 0.001183272 0.006033488 -0.003989543 0.009754270 -0.000513579 0.001320728 -0.004385605 0.007353468 -0.004234678 -0.007452628 -0.006399221 0.001715496 0.003371437 0.003903341 0.004627654 -0.002651971 0.003729912 -0.006377234 0.004136702 0.003860254 -0.005959769 0.005465219 0.003534856 0.005928007 -0.000441178 -0.002185875 -0.002438353 -0.004370966 -0.004348533 0.001945409 0.003950601 0.005961936 0.004930064 -0.000590837 -0.000806400 -0.002423692 -0.004274759 0.005494285 -0.001943553 0.002398823 -0.007200721 -0.001267788 -0.005450440 0.002067616 -0.000623552 -0.001808941 -0.000287149 -0.000833037 0.003669542 -0.000793857 0.003110862 -0.003208466 -0.002615588 0.003249566 0.000724009 0.000976483 -0.005912623 -0.004293122 -0.007783838 -0.004014131 -0.000853222 -0.001876288 -0.009044338 0.000751528 0.021303888 0.005330395 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -767.275048186715 -767.275055170693 -0.000006983978 -767.275055130034 0.000000040659 -767.275055207746 -0.000000077712 -767.275055217326 -0.000000009580 -767.275055219292 -0.000000001966 -767.275055219343 -0.000000000050 -767.275055219365 -0.000000000022 -767.275055219 8 7.633884459758e+02 -4.498576332374e+03 1.610690522567e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063491. IVT= 166466 IEndB= 166466 NGot= 939524096 MDV= 643857426 LenX= 643857426 LenY= 643808585 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= 24310 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 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 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6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13232 0.85942 0.93698 0.92661 1.28885 0.98311 1.15693 0.46782 0.18976 0.37664 1.15926 0.83091 0.82975 0.73641 0.99732 1.03212 1.03838 0.13460 0.20758 0.21535 1.15986 0.83028 0.89211 0.76537 0.89989 1.01654 0.97927 0.03535 0.28851 0.21991 1.17442 0.81406 0.72951 0.45826 0.84952 0.84532 0.85728 -0.01447 -0.01031 -0.01354 1.17433 0.81410 0.73015 0.69014 0.92546 0.89109 0.81897 0.17348 0.14041 0.10032 1.17427 0.81426 0.72433 0.70482 0.91449 0.90836 0.87696 0.22453 0.21230 0.15305 1.17426 0.81427 0.72349 0.70981 0.88177 0.91161 0.91077 0.17318 0.21473 0.21068 1.17425 0.81426 0.72325 0.71338 0.91147 0.88785 0.90639 0.18036 0.18411 0.20765 1.17429 0.81403 0.75124 0.36634 0.81773 0.90881 0.87458 -0.07646 0.06711 0.05372 1.17436 0.81423 0.77537 0.43278 0.92506 0.81843 0.84222 0.14597 0.16661 0.17011 1.17431 0.81385 0.75033 0.42824 0.84536 0.86264 0.90994 0.06830 0.04941 -0.18634 1.17434 0.81415 0.75432 0.54733 0.87720 0.83983 0.89364 0.19035 0.16670 0.21250 1.17445 0.81381 0.76539 0.37787 0.85498 0.84347 0.82755 0.11572 0.04144 0.03312 1.17440 0.81398 0.75373 0.56438 0.83661 0.84530 0.92442 0.17779 0.11014 0.19014 1.17438 0.81403 0.75135 0.55189 0.82592 0.85766 0.93641 0.19175 0.09648 0.15609 1.17440 0.81415 0.75307 0.53093 0.82996 0.86253 0.91753 0.14401 0.15780 0.06640 1.17442 0.81415 0.75541 0.53212 0.83396 0.86480 0.90381 0.19841 0.16638 -0.02764 1.17438 0.81429 0.74630 0.70163 0.94577 0.69867 0.98009 0.18566 0.07061 0.20930 0.51359 0.27436 0.50928 0.20653 0.51056 0.27083 0.51015 0.27328 0.51088 0.28122 0.51106 0.28881 0.51040 0.27162 0.51124 0.24692 0.51038 0.26989 0.51073 0.28087 0.51152 0.25931 0.51332 0.22395 0.51519 0.21785 0.51447 0.23436 0.51154 0.23561 0.51543 0.25415 0.51541 0.25308 0.51165 0.23391 0.51264 0.26454 0.51378 0.25427 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 O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.318445 -0.181672 -0.087085 0.309956 -0.458439 -0.707383 -0.724571 -0.702975 0.248616 -0.265147 0.283977 -0.470364 0.152206 -0.390899 -0.355946 -0.250760 -0.215807 -0.526704 0.212051 0.284198 0.218615 0.216570 0.207898 0.200138 0.217982 0.241837 0.219728 0.208405 0.229172 0.262726 0.266959 0.251168 0.252848 0.230418 0.231505 0.254443 0.222819 0.231960 0.00000 -1.57119087e-01 8.49553155e-01 9.29444490e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3994 2.1593 2.3624 3.2254 -98.7433 -111.7911 -112.2796 0.0040 3.9438 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0.000001255 0.000013388 0.000024890 0.000016356 -0.000012607 -0.000023496 0.000012880 0.000010271 0.000003255 -0.000000190 0.000004421 -0.000006089 0.000005962 0.000002043 -0.000015155 0.000006662 -0.000011844 -0.000007066 -0.000010837 -0.000017781 0.000004601 -0.000007229 0.000000784 -0.000008771 -0.000007213 0.000006366 0.000003973 -0.000013511 -0.000013689 0.000013611 -0.000000047 0.000010198 0.000021540 0.000011521 -0.000008111 -0.000000735 -0.000003621 -0.000013006 0.000009423 0.000011647 -0.000001683 0.000015180 -0.000008219 0.000009597 0.000004494 0.000008614 0.000001846 0.000019032 0.000005190 -0.000001350 0.000005062 0.000002744 0.000006050 -0.000001679 0.000002245 -0.000006726 0.000002039 0.000007466 -0.000002471 0.000002309 -0.000018375 0.000008761 0.000003021 0.000001694 0.000000381 -0.000006198 -0.000008530 0.000008888 -0.000010149 224.17329999999987 AuxInfo=1/0/N:6,7,8,18,16,17,14,15,12,5,10,11,9,13,4,3,2,1/E:(1,2,3)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.2/rA:38ONN2CCCCCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s4;s4;s2;s2s3;s9;s3s9;s1s11;s11;s13;s14;s15s16;s1;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s10;s12;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000189370 EM64L-G09RevD.01 17-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C15H20N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 224.17329999999987 0 1 AuxInfo=1/0/N:6,7,8,18,16,17,14,15,12,5,10,11,9,13,4,3,2,1/E:(1,2,3)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.2/rA:38ONN2CCCCCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s4;s4;s2;s2s3;s9;s3s9;s1s11;s11;s13;s14;s15s16;s1;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s10;s12;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17874.inp" -scrdir="/scratch/" chk=000189370-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 000189370 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000250 0.000075 0.089428 0.027964 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.548816e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1357.2222880144 220 512 220 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 38 38 38 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 0 224.17329999999987 AuxInfo=1/0/N:6,7,8,18,16,17,14,15,12,5,10,11,9,13,4,3,2,1/E:(1,2,3)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.2/rA:38ONN2CCCCCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s4;s4;s2;s2s3;s9;s3s9;s1s11;s11;s13;s14;s15s16;s1;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s10;s12;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.225469 0.000000 4.886072 2.279733 0.000000 4.404570 2.577759 4.518441 0.000000 3.155020 1.479138 3.691690 1.564150 0.000000 4.865766 3.864626 5.943322 1.553035 2.491654 0.000000 5.674680 3.117335 4.416522 1.549782 2.566926 2.533016 0.000000 4.601305 3.089862 4.832710 1.549264 2.564826 2.534755 2.532972 0.000000 3.004467 1.415375 2.314998 3.537936 2.606522 4.838949 4.223155 3.457897 0.000000 4.393005 1.393767 1.349046 3.414519 2.546543 4.746390 3.322116 4.065917 2.252097 0.000000 2.491534 2.583577 3.751239 3.992980 3.216287 5.051380 5.039754 3.517431 1.477076 3.689617 0.000000 4.160478 2.237871 1.399161 4.550595 3.688080 5.970434 4.844825 4.500288 1.405644 2.176805 2.596276 0.000000 1.420234 3.281894 4.787917 4.404253 3.461207 5.084033 5.692339 4.118781 2.563870 4.521996 1.428374 3.754829 0.000000 3.759090 3.697329 4.484540 4.747222 4.343738 5.840654 5.705166 3.828745 2.495846 4.656538 1.423164 3.203033 2.436018 0.000000 2.412200 4.630845 6.113479 5.363714 4.651420 5.834526 6.755267 4.827928 3.849407 5.898869 2.473725 4.975833 1.411790 2.813846 0.000000 4.240789 4.941206 5.876661 5.667546 5.354589 6.526393 6.782474 4.604568 3.806532 6.006185 2.474853 4.569089 2.822080 1.410397 2.442563 0.000000 3.718079 5.320940 6.576994 5.928606 5.478051 6.512582 7.243136 5.043745 4.338645 6.532436 2.862609 5.311781 2.448665 2.444580 1.411749 1.414525 0.000000 1.479626 3.520195 4.595361 5.313481 3.848766 5.918637 6.347316 5.677498 3.254210 4.315355 3.154161 3.994675 2.450264 4.445107 3.462767 5.072740 4.679165 0.000000 3.620239 2.092144 3.984814 2.184847 1.107327 2.704456 2.774405 3.511890 3.396522 2.697210 4.154705 4.280258 4.256847 5.371151 5.473396 6.391185 6.430586 4.059342 0.000000 2.277949 2.097100 4.352943 2.201534 1.101815 2.686564 3.520335 2.833534 2.763045 3.371100 2.879214 4.052670 2.695643 4.075696 3.772175 4.870260 4.740637 3.263082 1.777976 0.000000 4.347429 4.135736 6.361763 2.209461 2.740444 1.106253 3.508987 2.787175 4.904547 5.232361 4.815807 6.179849 4.577684 5.605199 5.136638 6.093431 5.870418 5.555879 3.076473 2.466910 0.000000 5.867042 4.736186 6.691486 2.196945 3.474429 1.105391 2.775117 2.783562 5.651568 5.535797 5.822495 6.733309 5.943328 6.425455 6.578342 7.040822 7.098614 6.974788 3.722802 3.719463 1.787459 0.000000 5.159480 4.146664 6.141511 2.211982 2.737101 1.107076 2.793476 3.512048 5.308347 4.843754 5.689429 6.358772 5.640515 6.637481 6.489605 7.392839 7.316869 6.038044 2.479446 3.022061 1.791536 1.787332 0.000000 5.953604 3.454152 4.653227 2.209340 2.814382 2.785167 1.107516 3.510706 4.750783 3.433735 5.687722 5.301444 6.214803 6.523524 7.353605 7.631622 7.994889 6.478910 2.564570 3.804370 3.811703 3.124241 2.587560 0.000000 6.557806 4.139449 5.362222 2.193079 3.528828 2.778722 1.105849 2.774218 5.122960 4.360917 5.805722 5.742027 6.471630 6.292578 7.409644 7.272376 7.773517 7.343969 3.777403 4.365041 3.795849 2.561754 3.143780 1.786830 0.000000 5.801706 2.844206 3.622841 2.208905 2.858044 3.510435 1.104876 2.793650 3.799702 2.738123 4.800566 4.143667 5.686714 5.366789 6.819204 6.567816 7.207167 6.321169 3.178230 3.878379 4.380486 3.796495 3.816071 1.792421 1.784374 0.000000 4.029621 3.391506 5.298975 2.207623 2.799607 2.799041 3.509191 1.105614 3.497150 4.596057 3.108695 4.722707 3.433126 3.384594 3.917316 3.899399 4.130081 5.277292 3.812325 2.620610 2.595350 3.154198 3.820550 4.380404 3.797847 3.813614 0.000000 5.641017 4.122314 5.721905 2.190784 3.525735 2.770285 2.779546 1.105975 4.511678 4.962942 4.535843 5.459694 5.125506 4.644872 5.684728 5.278888 5.754786 6.765536 4.350751 3.822386 3.120819 2.559975 3.793657 3.796661 2.561484 3.144912 1.790581 0.000000 4.739999 2.818860 4.134423 2.206006 2.860393 3.510064 2.783600 1.104735 2.909763 3.625372 3.125938 3.730624 4.076945 3.246569 4.873189 4.220616 4.936439 5.641927 3.856679 3.258756 3.813801 3.798044 4.380939 3.812678 3.121783 2.588235 1.786982 1.786919 0.000000 5.090796 2.178858 2.166897 3.540260 2.836903 4.712256 3.094800 4.493712 3.292370 1.087589 4.682228 3.234967 5.399728 5.677560 6.779662 7.008229 7.483875 4.993120 2.606721 3.800250 5.355407 5.456166 4.598431 2.880434 4.125358 2.610607 5.148275 5.272501 4.206007 0.000000 4.748994 3.300817 2.174205 5.541912 4.722335 6.965832 5.844483 5.305668 2.239452 3.212516 2.998628 1.088243 4.169635 3.246660 5.220051 4.506344 5.365101 4.470200 5.347207 4.983136 7.117102 7.699212 7.407136 6.349824 6.683889 5.085141 5.445450 6.222434 4.445393 4.231803 0.000000 4.649705 3.852071 4.200552 4.918389 4.682879 6.178240 5.613115 3.923584 2.671298 4.558333 2.167499 2.983291 3.425897 1.095734 3.909390 2.177201 3.438750 5.204114 5.704290 4.657755 6.117706 6.670783 6.987497 6.489031 6.135770 5.098973 3.750350 4.631828 3.088210 5.572590 2.892744 0.000000 2.586509 5.338481 6.932486 5.940073 5.172204 6.173084 7.399635 5.556056 4.717547 6.622206 3.449389 5.869924 2.156284 3.908103 1.094699 3.446350 2.193105 3.605192 5.861196 4.169108 5.344416 6.940890 6.736340 7.906425 8.057476 7.577198 4.593340 6.381796 5.751729 7.429607 6.150914 5.003579 0.000000 5.335870 5.827442 6.575519 6.430474 6.279123 7.308622 7.453182 5.210085 4.669602 6.808645 3.460825 5.264800 3.917179 2.173981 3.438019 1.095143 2.182426 6.136210 7.344453 5.865079 6.909875 7.709595 8.236314 8.373810 7.838340 7.181537 4.565719 5.726752 4.748986 7.815172 5.063498 2.505198 4.360164 0.000000 4.588012 6.395142 7.666752 6.836396 6.465359 7.285662 8.188680 5.889934 5.433926 7.623071 3.957952 6.387265 3.439999 3.440248 2.176640 2.184241 1.095406 5.550272 7.404592 5.671758 6.555712 7.802557 8.113434 8.956780 8.652580 8.201401 4.913441 6.492179 5.850857 8.564618 6.383645 4.348389 2.532109 2.521920 0.000000 2.147306 2.909729 3.575531 5.105445 3.621062 5.956458 5.930074 5.487786 2.594028 3.459384 2.923930 3.057268 2.753007 4.213128 3.978955 5.095871 5.007864 1.105214 3.838423 3.337711 5.784739 6.993531 6.077760 6.063224 6.968637 5.737317 5.273170 6.593069 5.277479 4.199065 3.549629 4.775100 4.368910 6.111156 5.979607 0.000000 2.129789 4.456048 5.291522 6.286371 4.876162 6.893076 7.359612 6.484934 3.920613 5.218988 3.562839 4.523883 2.752990 4.644092 3.415312 5.059092 4.551108 1.106682 5.155347 4.229700 6.446498 7.925161 7.071068 7.547676 8.335680 7.284410 5.982802 7.564810 6.388192 5.967824 4.762162 5.456216 3.445271 6.070306 5.304994 1.809049 0.000000 2.065261 3.967300 5.117358 5.558094 4.048364 5.962259 6.544239 6.169996 4.044601 4.654079 4.107643 4.768712 3.340474 5.454289 4.286529 6.080588 5.596391 1.100585 3.972701 3.483866 5.606867 7.056129 5.889087 6.500884 7.559272 6.632949 5.818058 7.231018 6.265086 5.124068 5.344830 6.201413 4.232982 7.159631 6.416614 1.807911 1.807718 0.000000 C15H20N2O 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 0 224.17329999999987 AuxInfo=1/0/N:6,7,8,18,16,17,14,15,12,5,10,11,9,13,4,3,2,1/E:(1,2,3)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.2/rA:38ONN2CCCCCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s4;s4;s2;s2s3;s9;s3s9;s1s11;s11;s13;s14;s15s16;s1;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s10;s12;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5456336 0.3397079 0.2976946 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= 11026 NPrTT= 55716 LenC2= 10276 LenP2D= 33678. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 6.68D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 216 216 216 216 216 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -766.963324690398 -767.033904798175 -0.070580107777 -767.205933003093 -0.172028204919 -766.621187637696 0.584745365397 -767.206224879653 -0.585037241957 -767.274601143162 -0.068376263509 -767.274884737484 -0.000283594321 -767.274966643244 -0.000081905760 -767.274974246797 -0.000007603553 -767.274976735087 -0.000002488291 -767.275045149440 -0.000068414352 -767.275045665373 -0.000000515933 -767.275045511696 0.000000153676 -767.275045725722 -0.000000214025 -767.275045731570 -0.000000005849 -767.275045731990 -0.000000000420 -767.275045732094 -0.000000000104 -767.275045732104 -0.000000000010 -767.275045732 18 7.633885301069e+02 -4.498576089748e+03 1.610690225894e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063859. IVT= 166834 IEndB= 166834 NGot= 939524096 MDV= 643857058 LenX= 643857058 LenY= 643808217 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= 24310 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523492 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300908126. 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.02D-14 1.00D-09 XBig12= 3.06D+02 1.02D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.02D-14 1.00D-09 XBig12= 5.43D+01 1.48D+00. 114 vectors produced by pass 2 Test12= 1.02D-14 1.00D-09 XBig12= 2.78D-01 4.27D-02. 114 vectors produced by pass 3 Test12= 1.02D-14 1.00D-09 XBig12= 1.06D-04 7.53D-04. 65 vectors produced by pass 4 Test12= 1.02D-14 1.00D-09 XBig12= 1.61D-08 1.03D-05. 5 vectors produced by pass 5 Test12= 1.02D-14 1.00D-09 XBig12= 1.62D-12 1.09D-07. 3 vectors produced by pass 6 Test12= 1.02D-14 1.00D-09 XBig12= 9.87D-16 2.33D-09. InvSVY: IOpt=1 It= 1 EMax= 9.03D-15 Solved reduced A of dimension 529 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 174.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 196.225 -31.797 166.413 -11.718 -4.739 160.719 331.633 -87.294 302.537 -28.057 -26.907 313.600 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3353.600S 2017-10-17T16:54:24.000+02:00 -18.78352 -14.05523 -13.98085 -9.96642 -9.94444 -9.94305 -9.93820 -9.93519 -9.93005 -9.92118 -9.91513 -9.91363 -9.91175 -9.91159 -9.90930 -9.88724 -9.88386 -9.87976 -0.95681 -0.93068 -0.80976 -0.78406 -0.74259 -0.71308 -0.68568 -0.66014 -0.63466 -0.62556 -0.61832 -0.61580 -0.56736 -0.54823 -0.53166 -0.51345 -0.49663 -0.46884 -0.45723 -0.43512 -0.43193 -0.41819 -0.41339 -0.40272 -0.39692 -0.39593 -0.38432 -0.38041 -0.37171 -0.36441 -0.36401 -0.35095 -0.34027 -0.33518 -0.33014 -0.32335 -0.31990 -0.31875 -0.29788 -0.29426 -0.28736 -0.28466 -0.24924 -0.23762 -0.22863 -0.21556 -0.20613 -0.19225 -0.05597 -0.04287 -0.00894 0.02165 0.04324 0.07231 0.08220 0.09396 0.09475 0.09843 0.10828 0.11511 0.11985 0.12489 0.12958 0.13268 0.13613 0.13948 0.14457 0.14741 0.15601 0.15780 0.16149 0.16272 0.16366 0.16974 0.17684 0.18318 0.18683 0.18917 0.20448 0.21175 0.21927 0.22282 0.22454 0.23006 0.23484 0.24440 0.25446 0.26524 0.27237 0.27337 0.27974 0.28327 0.28956 0.29680 0.30365 0.31297 0.32237 0.32762 0.33461 0.34395 0.34938 0.35719 0.36121 0.36736 0.37063 0.37788 0.38483 0.38796 0.39005 0.39376 0.39762 0.41620 0.41902 0.42284 0.43635 0.44295 0.45010 0.46038 0.47007 0.48304 0.49415 0.50239 0.50748 0.50870 0.52109 0.53951 0.54289 0.56769 0.58235 0.59071 0.61762 0.62521 0.63092 0.63882 0.64242 0.65796 0.67418 0.70710 0.73216 0.74300 0.75799 0.80348 0.82781 0.83575 0.85940 0.86816 0.89856 0.90726 0.91343 0.93171 0.93908 0.94706 0.96261 0.96835 0.99931 1.00192 1.01762 1.02741 1.05055 1.07961 1.08764 1.10058 1.10530 1.12611 1.12812 1.13886 1.14581 1.15905 1.16602 1.19361 1.20698 1.21882 1.24307 1.26497 1.27248 1.28632 1.30244 1.32587 1.36277 1.38657 1.48086 1.50837 1.53504 1.77324 22.30695 22.47779 22.48723 22.51108 22.52862 22.56992 22.58957 22.63364 22.64173 22.64721 22.66367 22.66809 22.68300 22.70984 22.77424 31.51167 31.55076 41.56907 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 O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.318376 -0.181678 -0.087107 0.309820 -0.458639 -0.707230 -0.724533 -0.702773 0.248762 -0.265146 0.284234 -0.470407 0.152009 -0.390960 -0.355795 -0.250729 -0.215893 -0.526781 0.212107 0.284235 0.218570 0.216532 0.207869 0.200165 0.217952 0.241837 0.219647 0.208350 0.229082 0.262800 0.266941 0.251195 0.252799 0.230398 0.231524 0.254451 0.222801 0.231966 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 N N C C C C C C C C C C C C C C C -0.318376 -0.181678 -0.087107 0.309820 0.037704 -0.064259 -0.064578 -0.045694 0.248762 -0.002346 0.284234 -0.203467 0.152009 -0.139765 -0.102995 -0.020330 0.015631 0.182437 0.00000 3.14928250e-01 -1.09381515e+00 5.60791178e-01 1.96224860e+02 -3.17966958e+01 1.66412970e+02 -1.17180393e+01 -4.73933675e+00 1.60719323e+02 -16.4209 -13.4653 -5.7993 0.0004 0.0006 0.0008 17.0606 40.8537 52.3212 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.9704 40.8380 52.3016 76.4561 101.4379 106.2180 111.7776 137.0101 159.0823 181.1086 215.6465 236.6851 248.8345 254.1310 265.1383 289.4184 312.0416 329.5083 360.5073 379.8825 392.2747 423.0040 462.8562 473.1277 502.5343 547.0513 569.2817 647.1637 654.7184 672.4837 733.4958 738.7228 757.9852 765.9410 778.5258 786.3613 821.3657 876.7375 881.4757 896.8438 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