Gaussian 09 GINC-KIMIK2070 CBGUSER 000213568 EM64L-G09RevD.01 16-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 214.1618999999999 0 1 AuxInfo=1/0/N:17,6,7,8,9,10,11,12,13,16,14,15,5,4,3,1,2/E:(2,3,4,5)(6,7,8,9)(11,12)(13,14)(16,17)/CRV:10.3,11.3,12.3,13.2,14.2,15.2/rA:36NNN2N2N2CCCCCCCCC3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s8;s1s6;s1s7;s2s8;s2s9;s1s3s5;s2s3s4;s4s5;s16;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15694.inp" -scrdir="/scratch/" chk=000213568.chk nprocshared=4 mem=3GB #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 000213568 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 14 14 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 14.0030740 14.0030740 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 2 2 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 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 1 1 1 2 2 2 3 3 4 4 5 5 6 6 6 6 7 7 7 8 8 8 8 9 9 9 10 10 11 11 12 12 13 13 16 17 17 17 10 11 14 12 13 15 14 15 15 16 14 16 7 10 18 19 11 20 21 9 12 22 23 13 24 25 26 27 28 29 30 31 32 33 17 34 35 36 1.4896 1.4888 1.367 1.4896 1.4888 1.367 1.3898 1.3898 1.4001 1.3671 1.4001 1.3672 1.5423 1.5383 1.1048 1.1028 1.5385 1.1047 1.1027 1.5423 1.5383 1.1028 1.1048 1.5385 1.1027 1.1047 1.1116 1.1118 1.1113 1.1117 1.1118 1.1116 1.1117 1.1113 1.4928 1.1009 1.1014 1.1009 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 11 12 12 13 14 15 14 7 7 7 10 10 18 6 6 6 11 11 20 9 9 9 12 12 22 8 8 8 13 13 24 1 1 1 6 6 26 1 1 1 7 7 28 2 2 2 8 8 30 2 2 2 9 9 32 1 1 3 2 2 3 4 4 5 16 16 16 34 34 35 1 1 1 2 2 2 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 11 14 14 13 15 15 15 16 16 10 18 19 18 19 19 11 20 21 20 21 21 12 22 23 22 23 23 13 24 25 24 25 25 6 26 27 26 27 27 7 28 29 28 29 29 8 30 31 30 31 31 9 32 33 32 33 33 3 5 5 3 4 4 5 17 17 34 35 36 35 36 36 113.0623 123.397 123.5399 113.0623 123.3983 123.5384 114.7389 115.793 115.7918 107.0341 110.4695 111.1414 110.5652 111.1537 106.5247 107.0208 110.4459 111.124 110.5708 111.1796 106.5471 107.034 111.1415 110.4698 111.1533 110.565 106.5248 107.0208 111.1242 110.446 111.1793 110.5704 106.5474 104.9751 110.1111 109.6298 112.7348 112.4715 106.9252 105.0075 110.0666 109.6746 112.6596 112.4102 107.0273 104.9752 109.6264 110.1144 112.4713 112.7343 106.9258 105.0076 109.6781 110.0633 112.4102 112.6596 107.0272 117.964 117.6837 124.3524 117.9665 117.6825 124.3509 124.9723 117.5186 117.5078 111.5737 110.278 111.548 107.367 108.5561 107.333 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 11 11 11 14 14 14 10 10 10 14 14 14 10 10 11 11 13 13 13 15 15 15 12 12 12 15 15 15 12 12 13 13 15 15 14 14 16 16 15 15 16 16 14 14 10 10 10 18 18 18 19 19 19 7 7 7 18 18 18 19 19 19 6 6 6 20 20 20 21 21 21 12 12 12 22 22 22 23 23 23 9 9 9 22 22 22 23 23 23 8 8 8 24 24 24 25 25 25 4 4 4 5 5 5 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 16 16 16 16 16 16 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 14 14 15 15 15 15 16 16 14 14 16 16 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 6 26 27 6 26 27 7 28 29 7 28 29 3 5 3 5 8 30 31 8 30 31 9 32 33 9 32 33 3 4 3 4 1 5 2 4 2 3 5 17 1 3 4 17 11 20 21 11 20 21 11 20 21 1 26 27 1 26 27 1 26 27 1 28 29 1 28 29 1 28 29 13 24 25 13 24 25 13 24 25 2 30 31 2 30 31 2 30 31 2 32 33 2 32 33 2 32 33 34 35 36 34 35 36 -5.5446 -127.1437 115.4849 174.1557 52.5566 -64.8148 -5.2636 -126.7683 115.7355 175.0366 53.5319 -63.9643 -179.7785 0.2387 -0.1094 179.9079 5.5446 -115.483 127.145 -174.101 64.8714 -52.5006 5.2631 -115.7378 126.766 -175.0918 63.9073 -53.589 179.7561 -0.2758 0.1473 -179.8846 -179.7763 0.2052 179.7594 -0.2063 -179.956 0.0098 0.2206 -179.3442 179.9737 -0.0078 -0.2215 179.3433 -17.6331 102.7841 -139.1893 102.799 -136.7839 -18.7572 -139.1763 -18.7591 99.2675 14.1088 133.9762 -105.0326 -106.2623 13.6052 134.5963 135.6442 -104.4883 16.5029 13.9453 133.7381 -105.2374 -106.3922 13.4006 134.4251 135.4665 -104.7408 16.2838 17.6323 139.1882 -102.7845 139.1752 -99.2689 18.7583 -102.7996 18.7563 136.7835 -14.1083 105.0289 -133.9796 -135.6437 -16.5064 104.485 106.263 -134.5998 -13.6083 -13.9446 105.2423 -133.7334 -135.4658 -16.2788 104.7454 106.3928 -134.4203 -13.396 -28.7077 90.5196 -150.3124 151.6943 -89.0784 30.0897 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 216 216 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 36 36 36 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= 9870 NPrTT= 49869 LenC2= 8822 LenP2D= 28432. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 2.27D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00208 0.00402 0.00416 0.00447 0.00790 0.00856 0.00861 0.01774 0.01800 0.01937 0.02063 0.02117 0.02129 0.02405 0.02426 0.02883 0.02885 0.03034 0.04246 0.04493 0.04765 0.04817 0.04841 0.05111 0.05111 0.05216 0.05476 0.05763 0.05764 0.06019 0.06031 0.06185 0.06392 0.06798 0.06799 0.06826 0.06898 0.07322 0.07555 0.07910 0.08205 0.08220 0.08224 0.08898 0.08942 0.09624 0.09792 0.11242 0.11264 0.15138 0.16000 0.16349 0.20842 0.20853 0.21727 0.21751 0.24480 0.24985 0.24998 0.25000 0.25000 0.25001 0.25025 0.25367 0.27089 0.27125 0.27130 0.27186 0.28070 0.28110 0.31041 0.31835 0.32180 0.32412 0.32413 0.32424 0.32426 0.32439 0.32458 0.32581 0.32956 0.32964 0.32997 0.33162 0.33163 0.33165 0.33277 0.33359 0.33377 0.33383 0.33387 0.33583 0.33600 0.33792 0.42971 0.44656 0.46064 0.47063 0.50088 0.51173 0.51561 0.57152 RFO step: Lambda=-3.29888978D-07. 1 2 3 0.00225911 0.00000382 0.00000000 0.00000202 0.00000061 0.00000061 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 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 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 2.80339 2.80060 2.58119 2.80340 2.80072 2.58114 2.59939 2.59919 2.62380 2.58194 2.62355 2.58209 2.93295 2.92477 2.08986 2.08439 2.92558 2.08982 2.08443 2.93290 2.92468 2.08439 2.08987 2.92561 2.08443 2.08983 2.08331 2.09395 2.08519 2.09449 2.09397 2.08329 2.09450 2.08521 2.85130 2.08120 2.09125 2.08147 1.97417 2.15474 2.15427 1.97403 2.15487 2.15428 1.99427 2.00153 2.00159 1.80713 1.92069 1.97277 1.91934 1.95700 1.88631 1.80754 1.91995 1.97310 1.91943 1.95729 1.88594 1.80696 1.97289 1.92065 1.95705 1.91931 1.88637 1.80743 1.97314 1.91997 1.95725 1.91946 1.88599 1.79673 1.92782 1.92566 1.98813 1.95362 1.87206 1.79955 1.92837 1.92553 1.98472 1.95481 1.87120 1.79664 1.92570 1.92779 1.95345 1.98828 1.87214 1.79955 1.92548 1.92836 1.95480 1.98480 1.87117 2.05329 2.04204 2.18785 2.05339 2.04192 2.18788 2.19314 2.04523 2.04471 1.92495 1.91754 1.92511 1.88253 1.93179 1.88093 -0.21449 -2.34343 1.87291 2.92702 0.79808 -1.26877 -0.19062 -2.31747 1.89967 2.95106 0.82420 -1.24184 -3.11931 0.02273 0.02219 -3.11895 0.21556 -1.87161 2.34462 -2.92619 1.26983 -0.79713 0.18995 -1.90032 2.31689 -2.95149 1.24143 -0.82454 3.11930 -0.02265 -0.02247 3.11877 -3.13373 0.00737 3.13370 -0.00750 3.13966 -0.00231 0.01411 -3.11104 -3.13952 0.00256 -0.01423 3.11093 -0.65449 1.39635 -2.77691 1.39637 -2.83598 -0.72605 -2.77611 -0.72527 1.38466 0.52914 2.61682 -1.53879 -1.52266 0.56502 2.69260 2.66131 -1.53419 0.59339 0.51551 2.60390 -1.55449 -1.53570 0.55269 2.67749 2.64849 -1.54630 0.57850 0.65513 2.77745 -1.39570 2.77676 -1.38410 0.72594 -1.39559 0.72674 2.83677 -0.53016 1.53769 -2.61783 -2.66239 -0.59455 1.53312 1.52150 -2.69385 -0.56618 -0.51552 1.55442 -2.60395 -2.64847 -0.57852 1.54629 1.53566 -2.67758 -0.55276 -0.49430 1.57864 -2.63349 2.66231 -1.54794 0.52311 -0.00002 -0.00001 0.00013 -0.00002 -0.00001 0.00012 0.00005 0.00005 0.00001 0.00004 0.00001 0.00005 0.00002 0.00003 -0.00004 0.00004 0.00004 -0.00004 0.00004 0.00002 0.00003 0.00004 -0.00004 0.00004 0.00004 -0.00004 -0.00001 -0.00003 0.00000 -0.00004 -0.00003 -0.00001 -0.00004 0.00000 0.00010 0.00000 0.00002 0.00000 0.00001 0.00002 -0.00002 0.00001 0.00002 -0.00002 0.00005 0.00004 0.00004 -0.00002 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00003 0.00002 -0.00005 0.00003 0.00002 -0.00005 -0.00003 0.00002 0.00001 -0.00004 0.00003 -0.00004 0.00000 0.00004 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 0.00004 -0.00002 0.00003 -0.00003 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00003 0.00002 -0.00002 0.00003 -0.00004 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-0.00134 -0.00130 -0.00127 -0.00161 0.00047 0.00041 0.00056 0.00057 0.00051 0.00066 0.00072 0.00066 0.00082 0.00126 0.00128 0.00134 0.00130 0.00132 0.00138 0.00158 0.00160 0.00166 0.00000 0.00006 0.00006 0.00075 0.00081 0.00081 -0.00005 -0.00003 0.00017 -0.00005 -0.00003 0.00017 0.00006 0.00006 -0.00005 0.00006 -0.00006 0.00007 0.00020 0.00015 -0.00015 0.00015 0.00018 -0.00016 0.00016 0.00020 0.00015 0.00015 -0.00015 0.00018 0.00016 -0.00016 -0.00004 -0.00015 0.00000 -0.00017 -0.00015 -0.00004 -0.00017 0.00000 0.00027 0.00002 0.00009 0.00003 0.00011 0.00004 -0.00015 0.00011 0.00005 -0.00016 0.00009 0.00007 0.00007 0.00003 0.00007 -0.00022 0.00008 0.00005 -0.00001 0.00014 0.00007 -0.00020 0.00006 -0.00001 -0.00005 0.00003 -0.00023 0.00008 0.00004 0.00009 -0.00001 0.00014 -0.00021 0.00008 -0.00001 0.00007 -0.00005 0.00006 -0.00012 0.00001 0.00008 0.00009 -0.00011 0.00009 -0.00005 -0.00002 -0.00014 0.00029 -0.00016 0.00006 0.00001 -0.00013 0.00010 0.00007 -0.00011 0.00009 -0.00003 -0.00005 0.00030 -0.00014 -0.00016 0.00002 0.00006 -0.00008 0.00003 0.00006 -0.00008 -0.00006 0.00002 0.00001 -0.00017 0.00012 -0.00017 0.00001 0.00025 -0.00003 -0.00037 -0.00044 -0.00023 -0.00135 -0.00142 -0.00121 0.00071 0.00084 0.00109 0.00169 0.00182 0.00206 0.00139 -0.00023 0.00031 -0.00131 0.00035 0.00019 0.00041 0.00135 0.00119 0.00140 -0.00069 -0.00108 -0.00083 -0.00169 -0.00207 -0.00182 -0.00128 0.00015 -0.00019 0.00125 -0.00130 0.00047 0.00115 -0.00042 -0.00089 0.00067 -0.00102 0.00140 0.00100 -0.00076 0.00106 -0.00136 0.00058 0.00076 0.00061 0.00073 0.00091 0.00076 0.00062 0.00080 0.00066 -0.00014 -0.00021 -0.00023 -0.00028 -0.00035 -0.00037 -0.00036 -0.00043 -0.00044 -0.00075 -0.00082 -0.00092 -0.00093 -0.00100 -0.00110 -0.00091 -0.00098 -0.00107 -0.00059 -0.00063 -0.00078 -0.00065 -0.00068 -0.00084 -0.00075 -0.00079 -0.00094 0.00017 0.00026 0.00025 0.00040 0.00049 0.00047 0.00032 0.00042 0.00040 0.00075 0.00091 0.00082 0.00091 0.00108 0.00099 0.00095 0.00111 0.00102 -0.00074 -0.00076 -0.00083 0.00146 0.00145 0.00138 2.80334 2.80057 2.58136 2.80335 2.80069 2.58131 2.59945 2.59925 2.62375 2.58200 2.62349 2.58216 2.93314 2.92492 2.08971 2.08454 2.92576 2.08966 2.08459 2.93310 2.92482 2.08453 2.08972 2.92579 2.08458 2.08967 2.08326 2.09380 2.08519 2.09432 2.09382 2.08325 2.09433 2.08522 2.85157 2.08122 2.09134 2.08150 1.97428 2.15479 2.15412 1.97414 2.15492 2.15412 1.99436 2.00161 2.00166 1.80716 1.92076 1.97256 1.91943 1.95705 1.88630 1.80768 1.92003 1.97290 1.91949 1.95728 1.88589 1.80699 1.97267 1.92074 1.95709 1.91940 1.88636 1.80757 1.97294 1.92005 1.95724 1.91952 1.88593 1.79678 1.92770 1.92566 1.98820 1.95372 1.87195 1.79964 1.92832 1.92551 1.98459 1.95509 1.87104 1.79670 1.92571 1.92767 1.95355 1.98835 1.87203 1.79964 1.92546 1.92831 1.95510 1.98467 1.87100 2.05331 2.04210 2.18777 2.05342 2.04197 2.18779 2.19308 2.04525 2.04472 1.92478 1.91766 1.92494 1.88254 1.93204 1.88090 -0.21486 -2.34387 1.87267 2.92567 0.79666 -1.26998 -0.18991 -2.31663 1.90075 2.95274 0.82602 -1.23978 -3.11792 0.02250 0.02251 -3.12026 0.21590 -1.87141 2.34502 -2.92485 1.27102 -0.79573 0.18926 -1.90139 2.31607 -2.95318 1.23936 -0.82636 3.11801 -0.02249 -0.02266 3.12002 -3.13504 0.00784 3.13485 -0.00793 3.13878 -0.00164 0.01309 -3.10964 -3.13851 0.00180 -0.01317 3.10957 -0.65391 1.39711 -2.77630 1.39710 -2.83507 -0.72529 -2.77549 -0.72447 1.38531 0.52899 2.61661 -1.53901 -1.52295 0.56467 2.69223 2.66095 -1.53462 0.59294 0.51476 2.60308 -1.55540 -1.53664 0.55168 2.67639 2.64758 -1.54728 0.57743 0.65453 2.77682 -1.39648 2.77612 -1.38478 0.72510 -1.39634 0.72595 2.83583 -0.52999 1.53795 -2.61759 -2.66199 -0.59406 1.53359 1.52182 -2.69343 -0.56578 -0.51477 1.55534 -2.60313 -2.64755 -0.57744 1.54728 1.53661 -2.67647 -0.55174 -0.49504 1.57788 -2.63432 2.66377 -1.54650 0.52449 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000125 0.000025 0.007370 0.002259 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.042908e-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 1 1 1 2 2 2 3 3 4 4 5 5 6 6 6 6 7 7 7 8 8 8 8 9 9 9 10 10 11 11 12 12 13 13 16 17 17 17 10 11 14 12 13 15 14 15 15 16 14 16 7 10 18 19 11 20 21 9 12 22 23 13 24 25 26 27 28 29 30 31 32 33 17 34 35 36 1.4835 1.482 1.3659 1.4835 1.4821 1.3659 1.3755 1.3754 1.3885 1.3663 1.3883 1.3664 1.552 1.5477 1.1059 1.103 1.5482 1.1059 1.103 1.552 1.5477 1.103 1.1059 1.5482 1.103 1.1059 1.1024 1.1081 1.1034 1.1084 1.1081 1.1024 1.1084 1.1034 1.5088 1.1013 1.1066 1.1015 -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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 10 10 11 12 12 13 14 15 14 7 7 7 10 10 18 6 6 6 11 11 20 9 9 9 12 12 22 8 8 8 13 13 24 1 1 1 6 6 26 1 1 1 7 7 28 2 2 2 8 8 30 2 2 2 9 9 32 1 1 3 2 2 3 4 4 5 16 16 16 34 34 35 1 1 1 2 2 2 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 11 14 14 13 15 15 15 16 16 10 18 19 18 19 19 11 20 21 20 21 21 12 22 23 22 23 23 13 24 25 24 25 25 6 26 27 26 27 27 7 28 29 28 29 29 8 30 31 30 31 31 9 32 33 32 33 33 3 5 5 3 4 4 5 17 17 34 35 36 35 36 36 113.1119 123.4577 123.4305 113.1038 123.465 123.4312 114.2634 114.6795 114.6825 103.541 110.0472 113.0316 109.9703 112.1279 108.0774 103.5646 110.0052 113.0504 109.975 112.1444 108.0563 103.5312 113.0384 110.0452 112.1308 109.9684 108.0809 103.5583 113.0528 110.0062 112.1424 109.9768 108.0592 102.9448 110.4557 110.3321 113.9112 111.9344 107.2611 103.1065 110.4872 110.3245 113.7163 112.0021 107.2118 102.94 110.3345 110.4545 111.9243 113.9199 107.2659 103.1068 110.3221 110.4868 112.0018 113.7209 107.21 117.6447 117.0005 125.3548 117.6507 116.9933 125.356 125.6576 117.1829 117.1532 110.2914 109.8667 110.3005 107.8611 110.6832 107.7693 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 11 11 11 14 14 14 10 10 10 14 14 14 10 10 11 11 13 13 13 15 15 15 12 12 12 15 15 15 12 12 13 13 15 15 14 14 16 16 15 15 16 16 14 14 10 10 10 18 18 18 19 19 19 7 7 7 18 18 18 19 19 19 6 6 6 20 20 20 21 21 21 12 12 12 22 22 22 23 23 23 9 9 9 22 22 22 23 23 23 8 8 8 24 24 24 25 25 25 4 4 4 5 5 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 16 16 16 16 16 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 14 14 15 15 15 15 16 16 14 14 16 16 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 17 17 17 17 17 6 26 27 6 26 27 7 28 29 7 28 29 3 5 3 5 8 30 31 8 30 31 9 32 33 9 32 33 3 4 3 4 1 5 2 4 2 3 5 17 1 3 4 17 11 20 21 11 20 21 11 20 21 1 26 27 1 26 27 1 26 27 1 28 29 1 28 29 1 28 29 13 24 25 13 24 25 13 24 25 2 30 31 2 30 31 2 30 31 2 32 33 2 32 33 2 32 33 34 35 36 34 35 -12.2893 -134.2688 107.3096 167.7059 45.7264 -72.6952 -10.9216 -132.7813 108.8431 169.0832 47.2234 -71.1522 -178.7232 1.3024 1.2716 -178.7028 12.3504 -107.2351 134.3367 -167.6586 72.7559 -45.6723 10.8832 -108.8801 132.7483 -169.1078 71.1288 -47.2427 178.7226 -1.2977 -1.2873 178.6924 -179.5497 0.4224 179.5479 -0.43 179.8895 -0.1325 0.8086 -178.2494 -179.8811 0.1467 -0.8151 178.2431 -37.4998 80.0047 -159.1052 80.006 -162.4895 -41.5995 -159.0596 -41.5552 79.3349 30.3174 149.9326 -88.166 -87.2421 32.3732 154.2745 152.4819 -87.9029 33.9985 29.5363 149.1923 -89.0655 -87.9892 31.6668 153.409 151.7474 -88.5966 33.1456 37.5361 159.1364 -79.9675 159.0968 -79.3029 41.5932 -79.9612 41.639 162.5351 -30.3757 88.1029 -149.9908 -152.5437 -34.0652 87.8412 87.1754 -154.3461 -32.4398 -29.5371 89.0619 -149.1951 -151.746 -33.147 88.596 87.9871 -153.4139 -31.6709 -28.321 90.4492 -150.8879 152.5391 -88.6906 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 214.1618999999999 AuxInfo=1/0/N:17,6,7,8,9,10,11,12,13,16,14,15,5,4,3,1,2/E:(2,3,4,5)(6,7,8,9)(11,12)(13,14)(16,17)/CRV:10.3,11.3,12.3,13.2,14.2,15.2/rA:36NNN2N2N2CCCCCCCCC3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s8;s1s6;s1s7;s2s8;s2s9;s1s3s5;s2s3s4;s4s5;s16;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.722657 0.000000 2.362634 2.362627 0.000000 4.130334 2.367966 2.467347 0.000000 2.367947 4.130343 2.467349 2.425007 0.000000 2.401976 7.092883 4.732562 6.444429 4.319768 0.000000 2.402068 6.580439 4.323166 6.458191 4.736659 1.542325 0.000000 7.092820 2.401974 4.732506 4.319733 6.444377 9.430933 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2.925427 7.754968 7.749203 6.420106 6.999372 0.000000 6.246828 2.135219 4.062581 2.642846 4.985473 8.558284 8.339420 2.234776 3.388985 7.422987 6.845397 1.102428 3.301130 4.957738 2.755900 3.942694 4.625805 8.692977 9.531836 8.719789 9.018892 2.791228 2.440465 4.255052 3.909096 7.350847 7.753925 6.603583 6.721866 1.779982 0.000000 4.954507 2.136825 2.960561 4.175573 5.272190 6.947597 6.210628 2.949195 2.216075 6.410921 4.698704 3.139789 1.108363 4.280506 2.911209 5.143827 6.519277 7.000318 8.010568 6.689309 6.531746 4.001124 2.939207 2.449910 3.086724 6.721624 6.998838 4.279938 4.262052 3.994872 3.722255 0.000000 4.607811 2.135158 2.672055 4.076221 5.025956 6.669478 5.751106 3.386086 2.233577 6.076075 4.314652 3.293861 1.103447 3.981677 2.763422 4.979803 6.399916 6.997853 7.631795 5.942668 6.196935 4.250364 3.910189 2.794877 2.435139 6.604228 6.420403 3.555596 4.281355 3.696405 4.180327 1.780389 0.000000 5.640975 4.823183 4.768727 2.580466 3.331059 7.559858 7.964885 6.340704 7.001669 6.038020 6.943910 4.804012 6.268087 4.447299 3.944860 2.154549 1.101326 7.901798 8.188891 8.149453 8.957982 6.814449 6.719065 8.033965 7.164373 5.670233 5.920933 7.029795 7.298027 4.574412 4.327626 6.744102 6.552039 0.000000 5.219381 5.234156 4.741369 2.979225 2.965821 6.874592 7.526933 6.896457 7.544181 5.424125 6.587498 5.446417 6.599879 4.178167 4.187344 2.153168 1.106640 7.002237 7.520281 7.912597 8.451898 7.544746 7.023394 8.468629 7.929739 4.782349 5.537820 6.938880 6.783665 5.561930 4.807122 6.794206 6.947557 1.784710 0.000000 4.829979 5.635602 4.769060 3.326311 2.586965 6.352178 7.008366 7.552822 7.957543 4.814496 6.273470 6.030183 6.939423 3.948977 4.444123 2.154772 1.101467 6.734911 6.825245 7.167362 8.041808 8.179770 7.897759 8.952178 8.138520 4.344577 4.579312 6.552815 6.752239 5.909047 5.664596 7.297794 7.023825 1.811923 1.783783 0.000000 0.7610444 0.2715371 0.2034039 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= 204 204 204 204 204 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 9870 NPrTT= 49869 LenC2= 8849 LenP2D= 28564. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 2.38D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 204 204 204 204 204 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -741.154719960178 -741.216887125540 -0.062167165362 -741.436041564841 -0.219154439301 -741.435625733703 0.000415831138 -741.461626096703 -0.026000363000 -741.463009867808 -0.001383771106 -741.463069664271 -0.000059796463 -741.463077925547 -0.000008261276 -741.463059163819 0.000018761728 -741.463058886480 0.000000277339 -741.463059481379 -0.000000594899 -741.463059549956 -0.000000068577 -741.463059565127 -0.000000015171 -741.463059565658 -0.000000000530 -741.463059565760 -0.000000000103 -741.463059565779 -0.000000000019 -741.463059566 16 7.377658248764e+02 -4.140309927207e+03 1.453651417694e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953186. IVT= 150910 IEndB= 150910 NGot= 402653184 MDV= 166264559 LenX= 166264559 LenY= 166220854 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.28093913e-03 -1.14517769e+00 2.48259830e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 7 7 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 0.005778409 -0.002875352 0.000291613 -0.005722662 -0.002920206 0.000348812 -0.000057492 0.004489186 -0.000202366 -0.006097946 -0.006904291 -0.000230367 0.006179385 -0.006814824 -0.000230447 0.008509426 0.001758669 0.004694962 0.003099826 -0.008134432 -0.004696246 -0.008521623 0.001633240 0.004692681 -0.003003384 -0.008194602 -0.004703477 -0.007525500 0.009234762 -0.001578499 -0.011117174 0.002378640 0.001489093 0.007375968 0.009312281 -0.001592483 0.011084602 0.002545512 0.001477172 -0.014933855 0.006451879 0.000589708 0.014865377 0.006606850 0.000553148 0.000057795 -0.017243093 -0.002492620 -0.000163829 0.011387738 -0.002480512 -0.001282959 0.000527987 0.000470967 0.000514704 0.000710965 -0.000044725 -0.001165365 0.000764139 -0.000496401 -0.000348263 -0.000928989 0.000063049 -0.000524186 0.000708724 -0.000040840 0.001274203 0.000544893 0.000467796 0.000359232 -0.000924188 0.000060510 0.001152705 0.000783399 -0.000497004 -0.000952852 -0.002322538 -0.004222449 -0.000715942 -0.001159593 0.002970557 0.001117297 0.001700185 0.003808152 0.000339946 0.001167986 -0.002707945 0.000727539 -0.001146496 0.002969638 0.000993584 -0.002308252 -0.004221639 -0.000346262 0.001168552 -0.002709253 -0.001135282 0.001675611 0.003807489 -0.002091518 -0.002331045 0.000487785 0.000080423 0.000858391 0.003462186 0.002195674 -0.002201689 0.000441953 0.017243093 0.004668267 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -741.471140331225 -741.471165226500 -0.000024895275 -741.471165070457 0.000000156043 -741.471165426050 -0.000000355592 -741.471165456552 -0.000000030502 -741.471165460618 -0.000000004067 -741.471165460899 -0.000000000281 -741.471165460929 -0.000000000030 -741.471165460906 0.000000000023 -741.471165461 9 7.378982197187e+02 -4.154264509349e+03 1.460472141703e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953186. IVT= 150910 IEndB= 150910 NGot= 402653184 MDV= 166264559 LenX= 166264559 LenY= 166220854 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.016273 -14.016243 -13.974141 -13.969898 -13.969829 -9.982665 -9.982652 -9.956723 -9.924857 -9.924833 -9.922933 -9.922922 -9.900928 -9.900914 -9.900133 -9.900126 -9.874079 -0.925344 -0.881035 -0.852714 -0.796994 -0.783880 -0.712537 -0.711112 -0.667522 -0.664921 -0.648553 -0.601767 -0.580693 -0.537827 -0.535436 -0.511868 -0.505992 -0.478059 -0.474618 -0.448859 -0.443556 -0.436793 -0.394660 -0.376261 -0.375773 -0.372291 -0.368159 -0.366962 -0.356962 -0.355811 -0.347573 -0.338500 -0.328758 -0.326904 -0.312401 -0.308150 -0.308041 -0.307876 -0.288542 -0.288130 -0.280705 -0.280271 -0.254814 -0.187777 -0.186979 -0.179850 -0.176736 -0.034716 -0.016579 0.080141 0.083453 0.092053 0.093880 0.096394 0.101478 0.104283 0.107680 0.117789 0.121007 0.126269 0.129491 0.136719 0.144864 0.147526 0.150461 0.161407 0.168311 0.170117 0.184143 0.185900 0.187624 0.193050 0.195550 0.202865 0.208495 0.212479 0.215629 0.220187 0.230260 0.231246 0.232134 0.240650 0.248715 0.256974 0.266663 0.275302 0.276996 0.277164 0.282703 0.284388 0.293758 0.294883 0.296328 0.303476 0.310715 0.330276 0.330489 0.331506 0.360077 0.368742 0.370649 0.375965 0.385703 0.387813 0.393256 0.394593 0.399687 0.402576 0.412602 0.430419 0.439389 0.445428 0.458414 0.462954 0.477871 0.483071 0.484060 0.504347 0.510515 0.511571 0.529539 0.540244 0.562382 0.583630 0.633281 0.636914 0.653975 0.716211 0.729065 0.735807 0.741379 0.753695 0.785266 0.802380 0.817553 0.863199 0.870496 0.893831 0.897364 0.899858 0.911421 0.914477 0.916385 0.926330 0.960406 0.976688 0.979025 0.992842 1.017307 1.024621 1.072627 1.079977 1.090208 1.093470 1.105023 1.106047 1.114736 1.116764 1.163167 1.171226 1.186859 1.190514 1.198866 1.208235 1.234149 1.238519 1.298635 1.335753 1.378990 1.381062 1.409187 1.471868 1.508859 1.533356 1.565813 22.434853 22.479583 22.483763 22.507133 22.519167 22.573302 22.575706 22.618196 22.622336 22.650427 22.658245 22.662367 31.505514 31.533343 31.550051 31.594123 31.605701 22.045365 22.045365 22.045064 22.045284 22.045322 15.956385 15.956737 15.957008 15.958677 15.958749 15.958676 15.958735 15.957795 15.957802 15.957660 15.957662 15.955057 1.794916 1.836184 1.805607 1.992116 1.940991 1.662438 1.586263 1.475699 1.482795 1.531802 1.731517 1.620917 1.390972 1.445656 1.597511 1.555565 1.292331 1.518310 1.432698 0.962875 1.063736 1.118209 0.995218 0.991819 1.342525 1.286478 1.325369 1.135528 1.336622 1.507145 1.540149 1.149506 1.183538 1.339553 1.283059 1.317721 1.324825 1.125366 1.115459 1.341013 1.927926 1.437020 1.926781 1.920632 1.761907 1.777502 1.813566 1.924923 1.050533 1.073231 1.723189 1.697451 1.254983 1.353019 1.456084 1.618389 1.136293 1.222547 1.182362 1.212071 1.182294 1.139240 1.426663 1.574230 0.951843 1.314586 1.281671 1.273286 1.195190 1.251984 1.064040 1.204481 1.338102 1.246977 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57.370014 57.369623 80.073451 80.072590 80.074232 80.070973 80.069645 7.378982197187D+02 PT2356S 2017-11-16T22:26:04.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 N N 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 -0.143958 -0.143866 -0.128924 -0.115339 -0.115067 -0.466123 -0.466324 -0.466109 -0.466321 -0.344639 -0.345211 -0.344672 -0.345212 0.071354 0.071098 0.062062 -0.763563 0.229961 0.229743 0.229823 0.229153 0.229748 0.229962 0.229151 0.229823 0.246506 0.231581 0.241659 0.229917 0.231578 0.246528 0.229939 0.241654 0.239271 0.235858 0.238962 0.00000 -9.98267 -9.98265 -9.95672 -9.92486 -9.92483 -9.92293 -9.92292 -9.90093 -9.90091 -9.90013 -9.90013 -9.87408 -0.92534 -0.88104 -0.85271 -0.79699 -0.78388 -0.71254 -0.71111 -0.66752 -0.66492 -0.64855 -0.60177 -0.58069 -0.53783 -0.53544 -0.51187 -0.50599 -0.47806 -0.47462 -0.44886 -0.44356 -0.43679 -0.39466 -0.37626 -0.37577 -0.37229 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0.50551 0.26113 0.50753 0.25545 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 N N 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 -0.120725 -0.120613 -0.115433 -0.109506 -0.109051 -0.450450 -0.451168 -0.450394 -0.451138 -0.358555 -0.358589 -0.358597 -0.358617 0.061657 0.061319 0.049447 -0.753999 0.220613 0.226849 0.220794 0.226331 0.226856 0.220604 0.226350 0.220780 0.252893 0.225576 0.244964 0.225303 0.225523 0.252964 0.225347 0.244940 0.237342 0.233358 0.237024 0.00000 8.04039077e-03 -1.08710563e+00 6.19191443e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0204 -2.7631 0.1574 2.7677 -82.7448 -98.8253 -100.8982 0.1201 -0.0025 0.4854 11.4113 -4.6692 -6.7421 0.1201 -0.0025 0.4854 0.0413 7.2601 1.9547 -0.5797 -25.9659 -1.0190 -0.1609 1.5253 2.9801 -0.0291 -4740.3163 -1835.8132 -173.4330 -9.4653 0.2061 -11.6339 1.0567 0.0400 7.2017 -1156.4886 -862.4786 -337.5840 -5.7676 -0.0578 -3.6213 0 -741.4711655 6.629E-9 4.47E-5 8.4840282,-3.4714408,-5.0125874,0.0892938,-0.0018334,0.3608608 C01 [X(C12H19N5)] 0.0080404 -1.0871056 0.0619191 @ 0.000132885 -0.000037137 0.000004492 -0.000133818 -0.000039268 -0.000000901 -0.000001121 0.000024783 0.000076896 0.000012833 -0.000036399 0.000095293 -0.000010989 -0.000040093 0.000108329 0.000034257 0.000014434 0.000064298 0.000007562 -0.000016836 -0.000072043 -0.000032212 0.000013064 0.000068001 -0.000006738 -0.000015641 -0.000075011 -0.000035381 0.000008834 0.000000048 -0.000035772 0.000021607 0.000060984 0.000033965 0.000008237 -0.000003692 0.000035726 0.000022316 0.000062265 -0.000011041 0.000024314 -0.000106491 0.000012784 0.000019881 -0.000088104 -0.000003483 -0.000001075 -0.000213461 -0.000006638 0.000129007 0.000041790 -0.000016407 -0.000003391 -0.000039406 0.000037392 -0.000006736 -0.000019113 -0.000009555 0.000012101 0.000039377 0.000023782 -0.000029133 0.000019538 -0.000036979 -0.000008018 -0.000019571 0.000015600 -0.000003061 -0.000039346 -0.000023307 -0.000029563 0.000019856 0.000009130 0.000011079 0.000039191 -0.000009335 0.000003961 -0.000015562 -0.000003539 -0.000018274 0.000029062 0.000002308 -0.000004662 -0.000006129 -0.000009516 0.000012389 -0.000046108 0.000003755 -0.000017497 0.000029737 0.000009448 0.000004003 -0.000014706 0.000010628 0.000012856 -0.000045615 -0.000002465 -0.000004962 -0.000006057 -0.000016753 -0.000028165 0.000018286 0.000006203 0.000023015 0.000019416 0.000016792 -0.000025971 0.000014454 214.1618999999999 AuxInfo=1/0/N:17,6,7,8,9,10,11,12,13,16,14,15,5,4,3,1,2/E:(2,3,4,5)(6,7,8,9)(11,12)(13,14)(16,17)/CRV:10.3,11.3,12.3,13.2,14.2,15.2/rA:36NNN2N2N2CCCCCCCCC3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s8;s1s6;s1s7;s2s8;s2s9;s1s3s5;s2s3s4;s4s5;s16;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000213568 EM64L-G09RevD.01 16-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C12H19N5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 214.1618999999999 0 1 AuxInfo=1/0/N:17,6,7,8,9,10,11,12,13,16,14,15,5,4,3,1,2/E:(2,3,4,5)(6,7,8,9)(11,12)(13,14)(16,17)/CRV:10.3,11.3,12.3,13.2,14.2,15.2/rA:36NNN2N2N2CCCCCCCCC3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s8;s1s6;s1s7;s2s8;s2s9;s1s3s5;s2s3s4;s4s5;s16;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29324.inp" -scrdir="/scratch/" chk=000213568-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 000213568 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 14 14 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 14.0030740 14.0030740 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 2 2 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 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| 0.000214 0.000045 0.030559 0.009410 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.439444e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1214.4230144352 208 484 208 63 63 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 36 36 36 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 0 214.1618999999999 AuxInfo=1/0/N:17,6,7,8,9,10,11,12,13,16,14,15,5,4,3,1,2/E:(2,3,4,5)(6,7,8,9)(11,12)(13,14)(16,17)/CRV:10.3,11.3,12.3,13.2,14.2,15.2/rA:36NNN2N2N2CCCCCCCCC3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s8;s1s6;s1s7;s2s8;s2s9;s1s3s5;s2s3s4;s4s5;s16;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.688556 0.000000 2.345492 2.345454 0.000000 4.112632 2.348402 2.455559 0.000000 2.348400 4.112563 2.455518 2.431125 0.000000 2.371679 7.011192 4.671428 6.395383 4.281166 0.000000 2.373540 6.531964 4.290806 6.408335 4.675879 1.552049 0.000000 7.010961 2.371563 4.671186 4.280975 6.395113 9.284438 8.702961 0.000000 6.532217 2.373607 4.290983 4.675935 6.408416 8.703418 7.898883 1.552023 0.000000 1.483490 6.047430 3.741099 5.073664 2.814221 1.547721 2.434990 8.393773 7.989717 0.000000 1.482011 5.013480 2.820806 5.091637 3.745684 2.435723 1.548152 7.166229 6.406564 2.474487 0.000000 6.047464 1.483494 3.741089 2.814260 5.073659 8.394046 7.989489 1.547671 2.434766 7.330800 6.479877 0.000000 5.013621 1.482077 2.820916 3.745792 5.091699 7.166603 6.406380 2.435609 1.548166 6.480004 4.892602 2.474429 0.000000 1.365907 3.563589 1.375537 2.746831 1.388320 3.688633 3.692372 5.920885 5.646817 2.510127 2.508490 4.820760 4.195037 0.000000 3.563547 1.365881 1.375433 1.388455 2.746789 5.921060 5.646547 3.688452 3.692450 4.820694 4.194827 2.510194 2.508535 2.310594 0.000000 3.563139 3.563053 2.757448 1.366304 1.366385 5.630127 5.924484 5.629838 5.924488 4.179793 4.827424 4.179752 4.827469 2.319216 2.319222 0.000000 4.802706 4.803026 4.265956 2.454985 2.454665 6.596003 7.119385 6.596297 7.119794 5.079682 6.175392 5.080238 6.175754 3.704209 3.704497 1.508843 0.000000 2.850171 7.247347 4.971194 6.679680 4.647101 1.105907 2.192862 9.441466 8.922547 2.188066 2.839922 8.614538 7.375627 4.061956 6.195194 5.945248 6.890746 0.000000 3.320239 8.000281 5.655225 7.260052 5.023583 1.103011 2.228236 10.301881 9.706908 2.213178 3.414069 9.366754 8.181858 4.599368 6.874851 6.389784 7.218534 1.787930 0.000000 2.859204 6.850089 4.672216 6.707529 4.989786 2.192309 1.105887 9.029907 8.155174 2.838653 2.188490 8.285140 6.724885 4.079723 5.978264 6.214243 7.371779 3.090627 2.471885 0.000000 3.318920 7.165823 5.029175 7.272704 5.654890 2.228486 1.103035 9.210562 8.316855 3.413659 2.213785 8.643889 6.854967 4.597250 6.403993 6.874359 8.105250 2.473125 2.741120 1.787695 0.000000 8.000464 3.320385 5.655356 5.023678 7.260141 10.302232 9.706890 1.103010 2.228295 9.366897 8.181920 2.213169 3.414128 6.875060 4.599523 6.389803 7.219147 10.497822 11.300171 9.975450 10.233581 0.000000 7.245964 2.849419 4.969932 4.646150 6.678429 9.440372 8.920951 1.105913 2.192819 8.613087 7.374044 2.188002 2.839351 6.193944 4.060917 5.944114 6.890299 9.468308 10.496489 9.369877 9.357137 1.787972 0.000000 7.165920 3.318965 5.029227 5.654917 7.272704 9.210900 8.316671 2.228489 1.103031 8.643973 6.854954 3.413563 2.213769 6.404146 4.597252 6.874321 8.105625 9.358628 10.233526 8.619464 8.602719 2.741008 2.473301 0.000000 6.850783 2.859267 4.672717 4.989875 6.707816 9.030736 8.155705 2.192299 1.105888 8.285804 6.725671 2.838081 2.188527 5.978863 4.079935 6.214335 7.372193 9.371782 9.975738 8.265499 8.620218 2.472173 3.090687 1.787724 0.000000 2.135239 6.247021 4.062758 4.985909 2.643469 2.234722 3.388899 8.558093 8.339717 1.102439 3.300819 7.423286 6.845651 2.756104 4.957981 3.943326 4.625881 2.440136 2.791530 3.909558 4.254684 9.532017 8.691516 9.018976 8.720539 0.000000 2.137962 6.395363 4.175508 5.260671 2.972588 2.214611 2.939353 8.766205 8.357476 1.108069 3.127929 7.617857 6.906155 2.923413 5.142986 4.280712 5.031945 3.087768 2.451482 2.926952 3.992655 9.673516 9.104443 9.088553 8.521613 1.779927 0.000000 2.135094 4.607259 2.671573 5.025705 4.076048 3.386128 2.233498 6.668803 5.750882 3.294074 1.103433 6.075565 4.314067 2.763260 3.981136 4.979646 6.399599 3.910664 4.250125 2.434994 2.794831 7.631681 6.995991 6.196451 5.943177 4.180275 3.697276 0.000000 2.136794 4.954848 2.960868 5.272339 4.175519 2.949344 2.216061 6.947575 6.211354 3.139587 1.108358 6.411230 4.699378 2.911348 4.280666 5.143871 6.518976 2.939900 4.001262 3.086680 2.449929 8.010850 6.999025 6.532302 6.690634 3.721444 3.995113 1.780395 0.000000 6.395813 2.138004 4.175812 2.973523 5.261372 8.766752 8.357443 2.214450 2.938430 7.618374 6.906288 1.108082 3.127351 5.143545 2.923951 4.281544 5.033549 9.106139 9.673562 8.521111 9.088591 2.451596 3.087825 3.991812 2.925427 7.754969 7.749203 6.420106 6.999371 0.000000 6.246827 2.135218 4.062581 2.642846 4.985473 8.558284 8.339420 2.234776 3.388984 7.422986 6.845397 1.102428 3.301129 4.957738 2.755900 3.942694 4.625804 8.692977 9.531836 8.719789 9.018892 2.791228 2.440465 4.255052 3.909096 7.350847 7.753925 6.603582 6.721865 1.779983 0.000000 4.954507 2.136826 2.960562 4.175574 5.272190 6.947597 6.210628 2.949195 2.216074 6.410921 4.698705 3.139789 1.108363 4.280507 2.911210 5.143827 6.519277 7.000318 8.010569 6.689309 6.531746 4.001124 2.939207 2.449910 3.086724 6.721625 6.998839 4.279938 4.262052 3.994872 3.722255 0.000000 4.607810 2.135158 2.672055 4.076221 5.025955 6.669478 5.751105 3.386086 2.233577 6.076074 4.314652 3.293861 1.103448 3.981677 2.763423 4.979803 6.399916 6.997852 7.631794 5.942667 6.196934 4.250365 3.910190 2.794877 2.435139 6.604228 6.420403 3.555596 4.281354 3.696405 4.180327 1.780390 0.000000 5.640975 4.823183 4.768727 2.580466 3.331059 7.559859 7.964886 6.340703 7.001669 6.038020 6.943910 4.804012 6.268087 4.447299 3.944859 2.154549 1.101326 7.901798 8.188891 8.149454 8.957982 6.814448 6.719065 8.033965 7.164374 5.670234 5.920933 7.029794 7.298027 4.574412 4.327626 6.744102 6.552039 0.000000 5.219381 5.234156 4.741370 2.979225 2.965822 6.874593 7.526934 6.896457 7.544181 5.424125 6.587498 5.446418 6.599879 4.178168 4.187343 2.153168 1.106641 7.002236 7.520282 7.912597 8.451898 7.544746 7.023394 8.468629 7.929739 4.782349 5.537820 6.938880 6.783666 5.561930 4.807122 6.794207 6.947557 1.784710 0.000000 4.829979 5.635602 4.769059 3.326310 2.586965 6.352178 7.008366 7.552821 7.957542 4.814496 6.273469 6.030182 6.939422 3.948977 4.444122 2.154771 1.101467 6.734911 6.825245 7.167362 8.041808 8.179769 7.897758 8.952177 8.138519 4.344577 4.579313 6.552814 6.752239 5.909047 5.664595 7.297794 7.023824 1.811922 1.783782 0.000000 C12H19N5 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 0 214.1618999999999 AuxInfo=1/0/N:17,6,7,8,9,10,11,12,13,16,14,15,5,4,3,1,2/E:(2,3,4,5)(6,7,8,9)(11,12)(13,14)(16,17)/CRV:10.3,11.3,12.3,13.2,14.2,15.2/rA:36NNN2N2N2CCCCCCCCC3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s8;s1s6;s1s7;s2s8;s2s9;s1s3s5;s2s3s4;s4s5;s16;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7610445 0.2715372 0.2034039 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= 9870 NPrTT= 49869 LenC2= 8849 LenP2D= 28564. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 2.38D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 204 204 204 204 204 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -741.166555650079 -741.233307622139 -0.066751972061 -741.450465140985 -0.217157518846 -741.451459726911 -0.000994585925 -741.469782950830 -0.018323223920 -741.471132908486 -0.001349957656 -741.471193114103 -0.000060205617 -741.471199667931 -0.000006553827 -741.471165456910 0.000034211020 -741.471165386776 0.000000070135 -741.471165738320 -0.000000351544 -741.471165827288 -0.000000088968 -741.471165836602 -0.000000009314 -741.471165837048 -0.000000000446 -741.471165837126 -0.000000000079 -741.471165837134 -0.000000000008 -741.471165837 16 7.378982192701e+02 -4.154264565300e+03 1.460472165758e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953534. IVT= 151258 IEndB= 151258 NGot= 939524096 MDV= 703135123 LenX= 703135123 LenY= 703091418 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523524 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240812855. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 9.14D-15 1.00D-09 XBig12= 3.74D+02 1.14D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 9.14D-15 1.00D-09 XBig12= 1.62D+02 2.94D+00. 108 vectors produced by pass 2 Test12= 9.14D-15 1.00D-09 XBig12= 3.93D-01 8.21D-02. 108 vectors produced by pass 3 Test12= 9.14D-15 1.00D-09 XBig12= 1.79D-04 1.41D-03. 59 vectors produced by pass 4 Test12= 9.14D-15 1.00D-09 XBig12= 1.65D-08 1.30D-05. 7 vectors produced by pass 5 Test12= 9.14D-15 1.00D-09 XBig12= 1.28D-12 1.04D-07. 2 vectors produced by pass 6 Test12= 9.14D-15 1.00D-09 XBig12= 3.30D-16 1.64D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 500 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 170.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 231.171 0.047 178.198 0.005 0.077 103.485 371.213 0.112 298.894 0.013 -2.169 175.303 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2286.500S 2017-11-16T22:35:56.000+01:00 -14.01627 -14.01624 -13.97414 -13.96990 -13.96983 -9.98267 -9.98265 -9.95672 -9.92486 -9.92483 -9.92293 -9.92292 -9.90093 -9.90091 -9.90013 -9.90013 -9.87408 -0.92534 -0.88104 -0.85271 -0.79699 -0.78388 -0.71254 -0.71111 -0.66752 -0.66492 -0.64855 -0.60177 -0.58069 -0.53783 -0.53544 -0.51187 -0.50599 -0.47806 -0.47462 -0.44886 -0.44356 -0.43679 -0.39466 -0.37626 -0.37577 -0.37229 -0.36816 -0.36696 -0.35696 -0.35581 -0.34757 -0.33850 -0.32876 -0.32690 -0.31240 -0.30815 -0.30804 -0.30788 -0.28854 -0.28813 -0.28070 -0.28027 -0.25481 -0.18778 -0.18698 -0.17985 -0.17674 -0.03472 -0.01658 0.08014 0.08345 0.09205 0.09388 0.09639 0.10148 0.10428 0.10768 0.11779 0.12101 0.12627 0.12949 0.13672 0.14486 0.14753 0.15046 0.16141 0.16831 0.17012 0.18414 0.18590 0.18762 0.19305 0.19555 0.20287 0.20850 0.21248 0.21563 0.22019 0.23026 0.23125 0.23213 0.24065 0.24871 0.25697 0.26666 0.27530 0.27700 0.27717 0.28270 0.28439 0.29376 0.29488 0.29633 0.30348 0.31071 0.33028 0.33049 0.33151 0.36008 0.36874 0.37065 0.37596 0.38570 0.38781 0.39326 0.39459 0.39969 0.40258 0.41260 0.43042 0.43939 0.44543 0.45841 0.46295 0.47787 0.48307 0.48406 0.50435 0.51052 0.51157 0.52954 0.54024 0.56238 0.58363 0.63328 0.63691 0.65398 0.71621 0.72907 0.73581 0.74138 0.75370 0.78527 0.80238 0.81755 0.86320 0.87050 0.89383 0.89736 0.89986 0.91142 0.91448 0.91638 0.92633 0.96041 0.97669 0.97902 0.99284 1.01731 1.02462 1.07263 1.07998 1.09021 1.09347 1.10502 1.10605 1.11473 1.11676 1.16317 1.17123 1.18686 1.19051 1.19887 1.20823 1.23415 1.23852 1.29864 1.33575 1.37899 1.38106 1.40919 1.47187 1.50886 1.53336 1.56581 22.43485 22.47958 22.48376 22.50713 22.51917 22.57330 22.57571 22.61820 22.62234 22.65043 22.65825 22.66237 31.50551 31.53334 31.55005 31.59412 31.60570 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 N N 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 -0.120721 -0.120623 -0.115434 -0.109513 -0.109046 -0.450457 -0.451154 -0.450388 -0.451152 -0.358542 -0.358612 -0.358594 -0.358613 0.061661 0.061327 0.049441 -0.753997 0.220614 0.226849 0.220792 0.226329 0.226856 0.220604 0.226352 0.220783 0.252890 0.225572 0.244966 0.225309 0.225524 0.252964 0.225348 0.244941 0.237343 0.233358 0.237024 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 N N N N N C C C C C C C C C C C C -0.120721 -0.120623 -0.115434 -0.109513 -0.109046 -0.002995 -0.004034 -0.002927 -0.004017 0.119919 0.111663 0.119893 0.111677 0.061661 0.061327 0.049441 -0.046273 0.00000 1.89467856e-04 -1.08737024e+00 5.75995519e-02 2.31170831e+02 4.72872526e-02 1.78198289e+02 4.81913960e-03 7.68576602e-02 1.03485084e+02 -50.6276 -5.0166 -4.0902 0.0006 0.0006 0.0006 3.5255 39.7655 49.5996 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -50.6226 39.7400 49.5940 77.1682 77.2280 84.0063 142.3634 154.9820 161.6391 204.9023 229.4828 240.1452 242.7131 259.9556 288.1122 288.1950 387.6480 412.1919 558.2221 563.1244 567.5286 592.2201 607.5462 670.4538 710.3409 713.1399 789.1869 791.7499 839.3182 855.6580 861.4607 863.2251 889.3576 890.7472 911.6233 912.6403 915.5234 917.6745 964.2356 967.1322 996.3132 1038.2162 1050.7072 1051.2358 1079.3615 1107.4322 1121.1406 1127.5040 1155.9654 1158.1328 1168.7108 1170.0778 1183.5976 1185.5776 1212.2552 1214.5172 1234.2219 1239.2234 1247.8990 1298.6109 1299.3771 1309.4454 1309.5679 1313.2634 1328.7859 1333.1408 1335.5997 1353.5372 1388.6971 1434.9267 1438.1298 1462.0007 1468.3019 1468.3515 1471.5803 1473.6076 1475.5109 1490.8565 1491.7716 1493.5524 1499.4671 1527.4294 1585.0812 2976.5768 2977.8875 2981.7732 2982.0635 2992.9669 3007.2782 3007.4562 3008.1903 3008.2525 3056.9293 3057.0571 3067.9636 3068.1008 3077.2151 3077.3743 3083.5612 3090.5510 3090.6743 3127.5209 1.0120 3.0831 2.8892 2.6167 2.8795 3.6608 2.8214 4.1179 4.0967 4.3528 3.0805 1.8147 1.7954 4.1530 4.5573 3.1441 4.8975 4.6940 5.6256 1.9843 1.8663 4.0952 3.7945 4.2960 11.0182 2.5522 9.3528 2.1344 1.7388 2.2014 1.9500 2.0134 4.9492 9.8396 2.4540 2.2189 1.3491 1.4735 1.7551 1.7787 1.7978 2.7958 1.6376 1.9091 2.0201 1.7389 1.7497 2.2526 1.6779 1.4912 1.7474 1.5423 2.6855 2.7916 1.3115 1.2770 1.3716 1.4081 5.6068 1.3361 1.3523 1.2458 1.2489 1.8960 1.5598 1.5303 1.5916 2.6251 1.4151 2.3603 2.5154 1.5213 1.0882 1.0894 1.1933 1.1031 1.4471 1.1015 1.0808 1.1875 1.1003 4.5885 11.4250 1.0665 1.0667 1.0685 1.0685 1.0399 1.0657 1.0654 1.0615 1.0619 1.0961 1.0960 1.0954 1.0954 1.1006 1.1005 1.0921 1.1053 1.1053 1.1018 0.0015 0.0029 0.0042 0.0092 0.0101 0.0152 0.0337 0.0583 0.0631 0.1077 0.0956 0.0617 0.0623 0.1654 0.2229 0.1539 0.4336 0.4699 1.0328 0.3707 0.3542 0.8462 0.8252 1.1378 3.2756 0.7647 3.4320 0.7883 0.7217 0.9496 0.8526 0.8840 2.3064 4.5998 1.2016 1.0889 0.6662 0.7311 0.9614 0.9802 1.0514 1.7755 1.0652 1.2430 1.3866 1.2565 1.2958 1.6872 1.3210 1.1785 1.4062 1.2441 2.2166 2.3118 1.1356 1.1098 1.2310 1.2741 5.1443 1.3275 1.3452 1.2585 1.2619 1.9266 1.6226 1.6024 1.6728 2.8336 1.6078 2.8633 3.0652 1.9158 1.3822 1.3838 1.5226 1.4114 1.8563 1.4424 1.4171 1.5607 1.4576 6.3073 16.9125 5.5675 5.5731 5.5971 5.5983 5.4885 5.6784 5.6777 5.6597 5.6621 6.0347 6.0351 6.0745 6.0750 6.1402 6.1402 6.1179 6.2202 6.2207 6.3494 0.0276 1.7319 0.0003 0.0076 0.3230 0.8804 8.1805 0.1641 0.1221 0.4111 0.0365 0.0159 0.0432 6.2378 1.0629 0.0146 10.3466 5.3828 9.4721 1.5344 6.4524 3.0299 3.1640 0.0577 0.0014 0.0147 14.8230 0.0839 1.1361 14.8970 5.3754 1.6728 3.6692 7.1470 21.0639 3.8351 0.9643 0.3260 8.9625 10.3108 1.5926 1.2976 9.2432 0.0166 0.0624 0.1698 1.5067 14.2714 6.1574 1.9392 6.4549 0.8458 16.7588 0.0019 38.8952 4.7364 6.2216 0.7939 0.1036 6.0337 2.0760 0.0345 0.2305 0.5103 72.5964 15.3603 8.6588 0.2981 20.7935 26.8092 300.8407 185.3451 2.7658 15.2562 210.4265 1.7163 8.3021 15.7109 12.1562 264.2835 0.1867 1485.9578 169.0559 7.7573 103.5808 33.9343 11.4093 12.9190 33.4807 37.4733 26.7462 37.3110 16.3969 29.8110 17.0346 20.0330 49.3251 19.9774 16.4751 6.8971 126.1560 13.0089 7 7 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 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