Gaussian 09 GINC-KIMIK2070 CBGUSER 000131487 EM64L-G09RevD.01 16-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 253.14180319999986 0 1 AuxInfo=1/0/N:10,11,12,18,15,8,13,9,16,19,17,14,7,1,6,2,5,4,3/E:(1,2,3)/CRV:4.3,5.3,9.3,10.3,11.3,12.3/rA:39FOOOONCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s2s8;s7;s7;s7;s3s9;s3;s14;s1s14;s4s15;s16;s5s17s18;s6;s8;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s2;s15;s18;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13925.inp" -scrdir="/scratch/" chk=000131487.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000131487 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 19 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 2 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 17 18 18 16 9 35 13 14 17 38 19 39 7 8 20 10 11 12 9 21 22 13 23 24 25 26 27 28 29 30 31 32 33 34 15 16 17 36 18 19 19 37 1.3401 1.4304 0.9725 1.4243 1.3692 1.3622 0.973 1.3623 0.9726 1.4517 1.4584 1.0196 1.5331 1.5322 1.533 1.5305 1.0943 1.0954 1.5271 1.0967 1.0966 1.0974 1.095 1.0974 1.0967 1.0949 1.0964 1.096 1.0965 1.0971 1.0965 1.3908 1.3909 1.3948 1.0861 1.3949 1.395 1.3949 1.0866 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 13 17 19 7 7 8 6 6 6 10 10 11 6 6 6 9 9 21 2 2 2 8 8 13 7 7 7 24 24 25 7 7 7 27 27 28 7 7 7 30 30 31 3 3 3 9 9 33 3 3 15 14 14 17 1 1 14 4 4 15 16 16 19 5 5 17 2 3 4 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 35 14 38 39 8 20 20 10 11 12 11 12 12 9 21 22 21 22 22 8 13 23 13 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 9 33 34 33 34 34 15 16 16 17 36 36 14 18 18 15 19 19 19 37 37 17 18 18 107.5269 116.6989 108.3278 108.9992 111.1396 110.4574 109.5928 109.2952 109.0762 109.3033 109.7914 109.5695 109.7885 112.0801 113.124 111.9619 107.017 105.8249 106.3507 108.1843 108.6817 107.2145 113.297 109.7441 109.5253 111.7778 110.1725 113.6112 106.7234 108.4432 105.716 110.1693 111.7058 113.7487 106.6648 105.6137 108.5295 111.2484 111.3082 111.3807 107.5292 107.6869 107.4904 108.843 112.3731 108.1174 108.5218 109.6162 109.3424 119.6566 119.7585 120.5849 119.7091 122.2834 117.9824 120.5468 119.7478 119.7053 119.4786 120.5203 120.0011 120.0006 119.2157 120.7836 120.5318 119.4691 119.9991 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 35 35 35 14 14 14 13 13 38 38 39 39 8 8 8 20 20 20 7 7 7 20 20 20 6 6 6 11 11 11 12 12 12 6 6 6 10 10 10 12 12 12 6 6 6 10 10 10 11 11 11 6 6 6 21 21 21 22 22 22 2 2 2 8 8 8 23 23 23 3 3 16 16 3 3 15 15 14 14 36 36 1 1 14 14 4 4 15 15 16 16 37 37 2 2 2 3 3 3 3 3 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 9 9 9 13 13 13 14 14 17 17 19 19 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 8 13 23 9 33 34 15 16 15 19 17 18 10 11 12 10 11 12 9 21 22 9 21 22 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 2 13 23 2 13 23 2 13 23 3 33 34 3 33 34 3 33 34 17 36 17 36 1 18 1 18 4 19 4 19 19 37 19 37 5 18 5 18 5 17 5 17 177.7352 -58.8628 59.4392 -150.7019 -30.4734 90.2927 -30.0014 150.0729 179.9917 0.0006 179.9664 0.0407 -60.441 59.6029 179.6483 61.4272 -178.5288 -58.4835 -179.2545 -58.1477 62.0021 58.3753 179.4821 -60.3681 -50.1083 -168.5911 73.0151 -169.7121 71.8051 -46.5886 69.6386 -48.8442 -167.238 167.0944 48.7325 -74.5545 -73.1681 168.47 45.1831 47.3487 -71.0132 165.6998 -59.7575 -179.6612 60.3951 -179.4995 60.5968 -59.3469 59.8495 -60.0542 -179.9979 -177.3458 62.0887 -60.6751 58.0878 -62.4777 174.7585 -55.0381 -175.6036 61.6327 -61.6687 175.7503 56.3947 58.6145 -63.9665 176.6778 -178.5007 58.9182 -60.4374 -179.9424 -1.805 -0.0173 178.1201 -0.1472 179.9398 179.9278 0.0148 -179.9775 0.0136 1.8056 -178.2033 -179.9222 0.0366 -0.0085 179.9503 0.0583 179.9836 -179.9327 -0.0074 179.9309 0.0048 -0.0272 -179.9533 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 209 234 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11935 NPrTT= 60490 LenC2= 10531 LenP2D= 33451. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 2.36D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 37 out of a maximum of 209 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00139 0.00226 0.00279 0.00348 0.00371 0.00412 0.00534 0.00919 0.00938 0.01547 0.01753 0.01953 0.02155 0.02159 0.02165 0.02167 0.02174 0.02186 0.02192 0.02194 0.02204 0.02238 0.04172 0.04521 0.04963 0.05291 0.05361 0.05458 0.05526 0.05548 0.05576 0.05596 0.05647 0.05758 0.06140 0.06341 0.06516 0.07576 0.09146 0.11356 0.12309 0.12486 0.12953 0.14786 0.14919 0.15444 0.15586 0.15666 0.15762 0.15951 0.16012 0.16025 0.16037 0.16077 0.16137 0.16183 0.16417 0.16864 0.17295 0.18912 0.20293 0.21230 0.22834 0.23442 0.23826 0.24342 0.24723 0.24950 0.25238 0.26033 0.27516 0.28638 0.29103 0.30202 0.30348 0.31966 0.32408 0.33569 0.33744 0.33975 0.34029 0.34061 0.34084 0.34097 0.34148 0.34162 0.34212 0.34255 0.34360 0.34573 0.35178 0.35282 0.35476 0.36250 0.38006 0.42594 0.42667 0.43684 0.44044 0.45622 0.45890 0.46327 0.47243 0.48020 0.49865 0.52376 0.52767 0.52851 0.53935 0.55607 0.57278 RFO step: Lambda=-2.31253361D-08. 1 2 3 0.00155695 0.00000117 0.00000000 0.00000077 0.00000003 0.00000003 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 2.66019 2.77529 1.87774 2.80035 2.63586 2.64246 1.87747 2.67482 1.86357 2.83811 2.79717 1.94836 2.94426 2.92777 2.92583 2.92850 2.08678 2.10225 2.89824 2.09014 2.09183 2.09015 2.08885 2.08876 2.08673 2.08807 2.08722 2.08703 2.09384 2.09071 2.09182 2.67638 2.67743 2.66064 2.06361 2.65216 2.67968 2.66020 2.06945 1.86656 2.06114 1.89727 1.95913 2.07031 1.91709 1.93306 1.96210 1.90844 1.85421 1.91915 1.91304 1.90529 1.92009 1.90467 1.99632 1.89167 1.87368 1.87439 1.93904 1.93207 1.83036 1.95436 1.91036 1.89291 1.93388 1.93664 1.93836 1.88552 1.88648 1.88087 1.92414 1.92107 1.95582 1.89773 1.87621 1.88727 1.92498 1.93228 1.93908 1.89658 1.88935 1.88014 1.82949 1.92701 1.90426 1.91464 1.94081 1.94438 2.18220 2.03669 2.06428 2.09639 2.12489 2.06190 2.07604 2.07112 2.13603 2.08158 2.10072 2.10088 2.06917 2.07860 2.13541 1.99344 2.19013 2.09961 -1.33792 0.84498 2.88308 3.11491 -1.10758 1.03484 0.05888 -3.08719 -3.13787 0.00370 -3.13017 0.01140 -0.94138 1.19535 -3.03380 1.30596 -2.84050 -0.78647 -2.75894 -0.68564 1.41407 1.28433 -2.92556 -0.82584 -1.03741 -3.13199 1.05951 3.11511 1.02053 -1.07116 1.02054 -1.07404 3.11745 3.05330 0.95988 -1.14095 -1.06766 3.12210 1.02127 1.03161 -1.06181 3.12055 -1.01740 -3.11713 1.07770 -3.14145 1.04201 -1.04635 1.03872 -1.06101 3.13382 -2.95837 1.15449 -0.94523 1.24356 -0.92677 -3.02649 -0.77607 -2.94640 1.23707 -0.95765 -3.02673 1.09769 1.21656 -0.85252 -3.01128 -2.95677 1.25734 -0.90143 3.13747 -0.00129 0.00043 -3.13833 0.00665 -3.13731 -3.13911 0.00012 3.14123 -0.00035 -0.00310 3.13851 3.13850 -0.00106 -0.00073 -3.14028 -0.00029 3.14133 3.14129 -0.00028 -3.14076 0.00080 -0.00128 3.14029 0.00002 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00005 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00002 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 -0.00004 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00004 -0.00001 0.00000 -0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00004 -0.00002 0.00000 0.00004 -0.00001 0.00002 0.00001 -0.00021 -0.00019 -0.00003 0.00007 -0.00003 0.00006 0.00001 0.00002 0.00005 -0.00006 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 0.00004 0.00002 0.00000 -0.00001 -0.00004 0.00005 0.00000 0.00003 -0.00002 -0.00005 -0.00001 0.00012 0.00017 0.00019 -0.00001 0.00012 0.00002 -0.00007 -0.00007 0.00002 0.00009 -0.00004 0.00011 -0.00008 -0.00010 0.00001 -0.00002 0.00002 -0.00005 0.00007 0.00000 -0.00003 -0.00008 0.00003 -0.00002 0.00001 0.00003 0.00002 -0.00005 0.00005 -0.00002 -0.00001 0.00001 0.00003 -0.00004 0.00001 -0.00002 0.00001 0.00004 0.00001 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-0.00065 -0.00068 -0.00066 -0.00054 -0.00057 -0.00055 -0.00027 -0.00026 -0.00039 -0.00024 -0.00023 -0.00036 -0.00014 -0.00013 -0.00026 -0.00030 -0.00023 -0.00019 -0.00031 -0.00024 -0.00020 -0.00016 -0.00009 -0.00005 0.00000 0.00000 0.00003 0.00002 -0.00004 0.00002 -0.00006 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00005 -0.00004 -0.00011 0.00015 -0.00004 0.00015 -0.00004 -0.00016 0.00006 -0.00008 0.00013 2.66021 2.77531 1.87772 2.80035 2.63588 2.64249 1.87746 2.67483 1.86357 2.83788 2.79700 1.94833 2.94436 2.92777 2.92588 2.92854 2.08680 2.10230 2.89820 2.09016 2.09183 2.09016 2.08886 2.08876 2.08674 2.08807 2.08723 2.08703 2.09385 2.09072 2.09183 2.67638 2.67745 2.66066 2.06362 2.65215 2.67964 2.66024 2.06945 1.86652 2.06118 1.89731 1.95909 2.07040 1.91722 1.93325 1.96209 1.90852 1.85423 1.91907 1.91301 1.90531 1.92024 1.90462 1.99641 1.89157 1.87356 1.87440 1.93901 1.93203 1.83025 1.95445 1.91041 1.89293 1.93384 1.93665 1.93834 1.88553 1.88651 1.88087 1.92407 1.92113 1.95579 1.89772 1.87622 1.88730 1.92499 1.93229 1.93905 1.89659 1.88935 1.88013 1.82955 1.92692 1.90433 1.91465 1.94080 1.94435 2.18224 2.03667 2.06427 2.09639 2.12493 2.06186 2.07602 2.07112 2.13603 2.08153 2.10075 2.10090 2.06917 2.07863 2.13539 1.99348 2.19010 2.09961 -1.33769 0.84528 2.88334 3.11528 -1.10722 1.03515 0.05849 -3.08761 -3.13786 0.00371 -3.12884 0.01293 -0.94215 1.19453 -3.03454 1.30567 -2.84083 -0.78672 -2.75987 -0.68663 1.41313 1.28293 -2.92702 -0.82725 -1.03810 -3.13267 1.05883 3.11438 1.01980 -1.07188 1.01985 -1.07473 3.11677 3.05259 0.95918 -1.14171 -1.06839 3.12139 1.02050 1.03081 -1.06260 3.11969 -1.01806 -3.11782 1.07703 3.14109 1.04133 -1.04700 1.03818 -1.06158 3.13327 -2.95864 1.15422 -0.94562 1.24332 -0.92700 -3.02685 -0.77620 -2.94653 1.23681 -0.95795 -3.02696 1.09750 1.21625 -0.85275 -3.01148 -2.95693 1.25724 -0.90148 3.13748 -0.00129 0.00046 -3.13831 0.00661 -3.13729 -3.13917 0.00011 3.14122 -0.00036 -0.00310 3.13851 3.13852 -0.00111 -0.00076 -3.14039 -0.00013 3.14129 3.14144 -0.00032 -3.14092 0.00086 -0.00136 3.14042 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000050 0.000008 0.007733 0.001557 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.881004e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 2 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 17 18 18 16 9 35 13 14 17 38 19 39 7 8 20 10 11 12 9 21 22 13 23 24 25 26 27 28 29 30 31 32 33 34 15 16 17 36 18 19 19 37 1.4077 1.4686 0.9937 1.4819 1.3948 1.3983 0.9935 1.4155 0.9862 1.5019 1.4802 1.031 1.558 1.5493 1.5483 1.5497 1.1043 1.1125 1.5337 1.1061 1.1069 1.1061 1.1054 1.1053 1.1043 1.105 1.1045 1.1044 1.108 1.1064 1.1069 1.4163 1.4168 1.408 1.092 1.4035 1.418 1.4077 1.0951 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 13 17 19 7 7 8 6 6 6 10 10 11 6 6 6 9 9 21 2 2 2 8 8 13 7 7 7 24 24 25 7 7 7 27 27 28 7 7 7 30 30 31 3 3 3 9 9 33 3 3 15 14 14 17 1 1 14 4 4 15 16 16 19 5 5 17 2 3 4 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 35 14 38 39 8 20 20 10 11 12 11 12 12 9 21 22 21 22 22 8 13 23 13 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 9 33 34 33 34 34 15 16 16 17 36 36 14 18 18 15 19 19 19 37 37 17 18 18 106.9458 118.0947 108.7053 112.25 118.6199 109.841 110.7564 112.4199 109.3453 106.2382 109.959 109.6094 109.1649 110.0131 109.1297 114.3805 108.3847 107.3541 107.3944 111.0991 110.6993 104.8717 111.9766 109.4556 108.4556 110.803 110.9612 111.06 108.0326 108.0873 107.7659 110.2452 110.0692 112.0602 108.7318 107.4987 108.1324 110.293 110.7112 111.1013 108.666 108.2516 107.7239 104.822 110.4097 109.1063 109.7008 111.2001 111.4049 125.031 116.6939 118.2746 120.1145 121.7474 118.1379 118.9482 118.6665 122.3852 119.2658 120.3625 120.3718 118.5549 119.0951 122.35 114.216 125.485 120.299 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 35 35 35 14 14 14 13 13 38 38 39 39 8 8 8 20 20 20 7 7 7 20 20 20 6 6 6 11 11 11 12 12 12 6 6 6 10 10 10 12 12 12 6 6 6 10 10 10 11 11 11 6 6 6 21 21 21 22 22 22 2 2 2 8 8 8 23 23 23 3 3 16 16 3 3 15 15 14 14 36 36 1 1 14 14 4 4 15 15 16 16 37 2 2 2 3 3 3 3 3 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 9 9 9 13 13 13 14 14 17 17 19 19 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 8 13 23 9 33 34 15 16 15 19 17 18 10 11 12 10 11 12 9 21 22 9 21 22 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 2 13 23 2 13 23 2 13 23 3 33 34 3 33 34 3 33 34 17 36 17 36 1 18 1 18 4 19 4 19 19 37 19 37 5 18 5 18 5 17 5 -76.6574 48.4138 165.1884 178.4712 -63.4598 59.2917 3.3735 -176.8832 -179.7869 0.2121 -179.3453 0.6532 -53.937 68.4886 -173.8242 74.8257 -162.7487 -45.0615 -158.0758 -39.2845 81.0205 73.5865 -167.6222 -47.3173 -59.4392 -179.4497 60.7054 178.4825 58.4721 -61.3728 58.4724 -61.5381 178.617 174.9414 54.9971 -65.3714 -61.1726 178.8831 58.5146 59.1069 -60.8374 178.7941 -58.2926 -178.5984 61.7477 180.0083 59.7025 -59.9514 59.5143 -60.7915 179.5547 -169.5019 66.1473 -54.1575 71.2507 -53.1001 -173.4049 -44.4654 -168.8163 70.8789 -54.8696 -173.4189 62.8929 69.7037 -48.8456 -172.5338 -169.4106 72.04 -51.6481 179.7641 -0.0737 0.0245 -179.8133 0.3812 -179.7547 -179.8575 0.0066 179.9791 -0.02 -0.1774 179.8236 179.8228 -0.0605 -0.0417 -179.925 -0.0164 179.985 179.9826 -0.016 -179.9525 0.0459 -0.0733 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 253.14180319999986 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2.439924 1.548282 3.837761 4.889683 2.538463 2.524384 0.000000 4.205282 2.470083 1.481880 5.171998 6.512515 3.045547 4.243872 2.555897 1.533682 5.317790 4.229007 5.133826 0.000000 2.433066 4.058650 1.394838 3.718839 4.245573 4.828824 5.519779 4.278010 3.710288 6.561580 4.776071 6.516817 2.467459 0.000000 3.716699 4.976350 2.493860 2.421274 3.691194 5.332929 6.035327 5.099165 4.403890 7.288064 5.304293 6.748253 2.910318 1.416277 0.000000 1.407710 4.843955 2.393441 4.192320 3.755132 5.835494 6.329416 5.145125 4.769368 7.190932 5.379275 7.448131 3.750247 1.416835 2.431941 0.000000 4.201706 6.297069 3.757109 1.398328 2.379260 6.628806 7.184385 6.440190 5.802219 8.446074 6.271615 7.828472 4.317412 2.447267 1.407952 2.793999 0.000000 2.418027 6.198639 3.704625 3.728732 2.509683 7.047791 7.439955 6.482720 6.093077 8.365445 6.342458 8.447961 4.936932 2.471280 2.840110 1.403463 2.450850 0.000000 3.698726 6.817487 4.226945 2.443495 1.415454 7.385634 7.814883 7.034401 6.521037 8.931087 6.736188 8.613226 5.156014 2.835506 2.451944 2.416637 1.418025 1.407719 0.000000 6.828006 4.068932 4.528737 8.038248 9.531064 1.031030 2.090395 2.082240 2.810970 2.875193 3.373247 2.516699 3.573204 5.637785 6.042850 6.725757 7.368278 7.946400 8.221522 0.000000 4.112155 2.817995 2.580957 7.100508 7.803586 2.117009 2.694151 1.104274 2.168048 3.133260 2.726437 4.152157 2.727926 3.770617 4.773378 4.407461 6.016815 5.735703 6.423197 2.975879 0.000000 5.595248 2.595619 3.855831 8.459184 9.392720 2.188158 3.068717 1.112463 2.160455 3.036875 3.871171 4.328363 3.484609 5.206698 6.118609 5.959961 7.461397 7.335327 7.990770 2.437993 1.786474 0.000000 5.877299 2.052808 3.350915 7.175479 8.658237 2.683718 4.178327 2.183282 1.106055 4.919779 4.886142 4.941476 2.156283 4.569726 5.032400 5.736373 6.436372 7.010135 7.302295 2.597676 3.081151 2.559639 0.000000 7.729441 5.638874 6.164762 10.031957 11.069822 2.812078 2.208586 3.376328 4.789291 1.106947 3.514932 2.779276 5.727043 7.278245 7.969007 8.006676 9.197672 9.233406 9.770630 2.741655 3.740551 3.090112 4.903108 0.000000 7.468613 6.504520 6.352249 9.853261 10.615378 3.499338 2.209932 4.103302 5.619151 1.106061 2.788830 2.806329 6.228439 7.237959 7.936068 7.761375 8.996031 8.844566 9.410020 3.848858 4.006816 4.107137 5.990721 1.790732 0.000000 6.255432 4.958026 5.173179 9.314965 9.968004 2.825081 2.210669 2.783565 4.326865 1.105374 2.813554 3.510594 5.157074 6.238609 7.148545 6.722277 8.308431 7.945745 8.662903 3.310484 2.623803 2.575690 4.832494 1.790795 1.786430 0.000000 6.144872 6.442715 5.205826 7.738768 8.408038 3.451477 2.192550 4.163314 5.376888 2.797317 1.105324 2.758777 5.315817 5.655882 6.137311 6.115299 6.964476 6.951133 7.336797 4.224549 3.711732 4.777208 5.959122 3.805805 2.585675 3.180691 0.000000 5.308509 5.446372 3.868168 6.124267 7.131040 2.698506 2.189496 3.441642 4.238744 3.508512 1.104252 2.770007 3.818867 4.223814 4.502909 4.960480 5.414874 5.811965 6.005651 3.563258 3.102574 4.373306 4.803752 4.366046 3.810300 3.819459 1.795841 0.000000 4.542269 4.905212 3.673019 7.034234 7.538251 2.812087 2.215225 2.903235 4.046284 2.803130 1.104957 3.506553 4.036503 4.287055 5.073481 4.686860 6.034736 5.718730 6.316725 3.798180 2.143277 3.579287 4.846454 3.832124 3.129334 2.619838 1.782455 1.788787 0.000000 7.577609 6.294511 5.554044 7.574986 9.164711 2.666626 2.191646 4.109338 4.874051 3.505911 2.762256 1.104510 4.825038 6.147454 6.159390 7.175680 7.179877 8.079989 8.075329 2.774550 4.429688 4.801397 4.880210 3.798139 3.818952 4.367659 3.099143 2.547988 3.791898 0.000000 8.185780 7.158274 6.554252 8.945769 10.204671 3.418883 2.196898 4.717483 5.878403 2.784182 2.779126 1.104409 6.074873 7.210695 7.446383 8.022047 8.422248 8.943023 9.120758 3.571592 4.867378 5.153252 6.006357 3.120144 2.596992 3.809234 2.553772 3.139014 3.796527 1.794568 0.000000 8.395362 6.360038 6.348446 9.123150 10.651898 2.709258 2.204563 4.086037 5.073249 2.793653 3.502384 1.108011 5.540317 7.226263 7.459690 8.232112 8.615059 9.300256 9.467210 2.346802 4.631569 4.372756 4.909839 2.575625 3.168641 3.806930 3.785040 3.788657 4.380208 1.792820 1.786748 0.000000 4.738999 3.420475 2.136230 4.942118 6.515616 2.632573 3.681888 2.713503 2.172608 4.979773 3.627434 4.343706 1.106359 2.796879 2.900883 4.129066 4.252889 5.185000 5.226138 3.185316 2.912544 3.771174 2.569988 5.428102 5.806295 5.030332 4.672989 3.034921 3.697169 3.883076 5.264617 4.829662 0.000000 4.664421 2.770925 2.120177 4.913520 6.447478 3.989881 5.265334 3.520113 2.192118 6.358632 5.291032 6.025617 1.106946 2.747550 2.870915 4.057402 4.207512 5.107496 5.159075 4.347503 3.782197 4.331404 2.457515 6.688325 7.292629 6.212257 6.367480 4.789612 5.128265 5.613604 7.003550 6.352557 1.828460 0.000000 3.676263 0.993659 2.253948 6.952482 7.553396 4.134015 5.231203 2.779184 1.998722 5.659545 5.300618 6.522030 2.538321 3.476486 4.579600 4.046567 5.813462 5.408314 6.159064 4.630621 2.706909 3.007341 2.860275 5.997929 6.620037 5.038387 6.329133 5.356680 4.661582 6.593815 7.392376 6.815878 3.539768 2.910492 0.000000 4.622878 4.920928 2.799689 2.619162 4.529834 4.991588 5.812602 4.952657 4.149379 7.168725 5.295500 6.340548 2.620774 2.196795 1.092017 3.438478 2.150580 3.931533 3.427732 5.563342 4.854039 5.993830 4.563131 7.743445 7.866142 7.160199 6.174126 4.422138 5.258054 5.650867 7.113882 6.959747 2.404701 2.420549 4.739908 0.000000 2.626045 6.900894 4.552993 4.636585 2.824526 7.863771 8.162607 7.221011 6.924549 8.963726 6.995810 9.238097 5.882980 3.449527 3.934716 2.159554 3.458250 1.095106 2.197890 8.795625 6.384128 7.998213 7.893059 9.871831 9.379155 8.462254 7.515380 6.566347 6.278264 8.940121 9.667051 10.116933 6.176407 6.091506 6.033099 5.026375 0.000000 5.995469 8.159476 5.691177 0.993514 2.159832 8.286606 8.765088 8.267910 7.607751 10.114597 7.810865 9.191025 6.084352 4.404547 3.238974 4.610400 1.957924 3.851695 2.450060 8.966367 7.891429 9.319568 8.124585 10.868406 10.590132 10.078223 8.379549 6.850496 7.708742 8.405866 9.708890 9.991778 5.880765 5.840542 7.724795 3.583998 4.589569 0.000000 4.967963 8.671972 6.130513 3.691308 0.986159 9.284023 9.578891 8.919528 8.474822 10.629668 8.362782 10.367207 7.148747 4.765702 4.446403 3.999766 3.238127 2.616498 2.008259 10.157097 8.214810 9.842886 9.289149 11.536306 11.001905 10.322084 8.810147 7.668429 7.900227 9.835215 10.763549 11.283008 7.217041 7.137833 7.934158 5.368305 2.523035 3.119600 0.000000 0.5495008 0.1657470 0.1543376 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= 224 224 224 224 224 MxSgAt= 39 MxSgA2= 39. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11935 NPrTT= 60490 LenC2= 10291 LenP2D= 32424. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 2.95D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 220 220 220 220 221 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -961.228170166821 -961.323428057280 -0.095257890459 -961.595047038770 -0.271618981491 -961.609356544476 -0.014309505706 -961.619259423714 -0.009902879238 -961.620452261490 -0.001192837775 -961.620520359393 -0.000068097903 -961.620528713132 -0.000008353740 -961.620406076043 0.000122637089 -961.620406301476 -0.000000225433 -961.620406528958 -0.000000227482 -961.620406669700 -0.000000140742 -961.620406686918 -0.000000017218 -961.620406687466 -0.000000000549 -961.620406687586 -0.000000000120 -961.620406687619 -0.000000000032 -961.620406688 16 9.585798540555e+02 -5.325489096895e+03 1.868961191854e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206063. IVT= 180088 IEndB= 180088 NGot= 402653184 MDV= 49610202 LenX= 49610202 LenY= 49556861 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.10024673e-01 5.81666769e-01 7.52877326e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 9 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.029326991 0.005636954 -0.039321704 0.016710688 -0.004215674 -0.025424842 0.012955880 0.004346156 -0.026658623 -0.007454280 -0.011111929 0.024063826 -0.031750901 0.010075296 0.021734659 -0.023692880 -0.012821077 0.001681777 0.006282263 0.014767141 -0.005203057 -0.003936398 -0.023883795 -0.002102368 -0.008506260 0.008774701 0.002756676 0.016277517 0.013023400 -0.005809602 -0.002383441 0.012356041 -0.006431572 -0.002697429 0.002326502 0.002253076 0.013468091 -0.004256344 0.017263046 0.006108151 -0.010948470 0.010232484 -0.014729470 0.002959092 0.008631658 -0.027442672 0.002579328 0.022661573 0.008175515 -0.001988888 -0.005385079 0.006591910 -0.002208874 -0.006179891 0.025164106 -0.005326164 -0.020700685 0.003746061 -0.001579380 0.010502902 -0.004833403 0.004181324 0.000095154 0.009976787 -0.005451151 -0.004457077 0.001345353 0.002323416 0.016280925 0.002198990 -0.003429179 0.005900112 0.004020052 0.005472843 -0.001233273 -0.000932744 -0.004443907 -0.003502972 0.002930909 0.005851573 -0.000193024 -0.004849496 -0.002405701 0.002288467 0.000615432 -0.004727080 -0.002841116 -0.005872571 -0.000905402 0.000548979 0.003374111 0.003957573 -0.002593918 0.003497237 -0.002581269 0.006208398 -0.002735774 0.006237192 0.003397175 -0.002518033 -0.009434832 0.006875902 -0.006102668 -0.015647874 0.000727147 0.001061800 -0.001855747 0.002354623 -0.000543586 0.004521699 -0.005712018 -0.015686263 0.009556526 0.003935537 -0.007159575 0.010275978 -0.006643273 0.039321704 0.011220880 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -961.660311912213 -961.660320204814 -0.000008292602 -961.660320192317 0.000000012497 -961.660320223147 -0.000000030830 -961.660320227496 -0.000000004349 -961.660320228428 -0.000000000931 -961.660320228449 -0.000000000022 -961.660320228455 -0.000000000005 -961.660320228 8 9.571150906872e+02 -5.222745968178e+03 1.818391765646e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206063. IVT= 180088 IEndB= 180088 NGot= 402653184 MDV= 49610202 LenX= 49610202 LenY= 49556861 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -24.274469 -18.816287 -18.802406 -18.794523 -18.749400 -13.977625 -9.990070 -9.981275 -9.979937 -9.977646 -9.953007 -9.951216 -9.937956 -9.930358 -9.918699 -9.912390 -9.882291 -9.879276 -9.876651 -1.102720 -0.996412 -0.979687 -0.968119 -0.919031 -0.821548 -0.793874 -0.720000 -0.700707 -0.694133 -0.666242 -0.623111 -0.613635 -0.612039 -0.587815 -0.567178 -0.542315 -0.521069 -0.502126 -0.493330 -0.472799 -0.463814 -0.444723 -0.431888 -0.425775 -0.420982 -0.414110 -0.407694 -0.397708 -0.388822 -0.387130 -0.376456 -0.373607 -0.370059 -0.352443 -0.345929 -0.339931 -0.330534 -0.324075 -0.320991 -0.318237 -0.315067 -0.312140 -0.310841 -0.307736 -0.300327 -0.288623 -0.281721 -0.268866 -0.258980 -0.218579 -0.214533 -0.182580 -0.168715 -0.044760 -0.023712 0.001971 0.009250 0.052847 0.058684 0.067757 0.090860 0.092334 0.101455 0.104495 0.107644 0.112764 0.115577 0.119068 0.121330 0.128241 0.137459 0.143073 0.149924 0.160311 0.161750 0.163746 0.171053 0.173519 0.179748 0.185280 0.192392 0.197688 0.200890 0.206533 0.212177 0.216444 0.222712 0.231488 0.240442 0.244485 0.252534 0.258734 0.267766 0.283943 0.286344 0.293337 0.296142 0.301843 0.312437 0.323526 0.326355 0.333490 0.350928 0.355369 0.360881 0.366280 0.367553 0.375446 0.376049 0.383825 0.384347 0.388374 0.397205 0.402952 0.408005 0.411035 0.425596 0.428394 0.433845 0.450553 0.469261 0.481677 0.484816 0.499528 0.504666 0.519473 0.522652 0.538379 0.542278 0.564504 0.580924 0.608143 0.627563 0.638191 0.643635 0.652294 0.670224 0.699608 0.705933 0.748308 0.751996 0.758248 0.781643 0.798847 0.817571 0.834326 0.843882 0.859010 0.872881 0.887711 0.903818 0.919600 0.929578 0.946629 0.948937 0.961125 0.974730 0.980828 0.982240 1.002778 1.006185 1.014655 1.028134 1.060387 1.068839 1.085571 1.090563 1.095554 1.109693 1.116803 1.129733 1.134880 1.145139 1.161227 1.174407 1.193280 1.216809 1.248613 1.260826 1.273635 1.292228 1.311095 1.337984 1.356410 1.403567 1.541157 1.656824 1.731575 1.739711 1.835772 1.946918 22.221476 22.479648 22.490082 22.518279 22.570026 22.606191 22.618963 22.636802 22.647966 22.653303 22.657992 22.670533 22.760411 31.527309 41.485207 41.516888 41.523532 41.574316 52.991438 37.167943 29.117450 29.116083 29.116956 29.118499 22.048993 15.956656 15.955996 15.956294 15.955579 15.957664 15.958662 15.962702 15.954055 15.953816 15.957664 15.956113 15.956434 15.956233 3.663149 2.502446 2.525124 2.674346 2.531226 1.704292 1.687195 1.585932 1.699070 1.831016 1.873912 1.456177 1.374147 1.472524 1.604996 1.962371 1.607614 1.721697 1.732248 1.417047 1.680479 2.283648 1.486834 1.505997 1.423628 1.414002 1.321332 1.436562 1.531226 1.092009 1.547977 1.550007 2.042516 1.142399 1.428832 2.309100 1.300117 1.103367 1.737187 1.952540 2.065663 1.316271 2.246249 1.450548 1.924044 2.153370 1.251867 1.320582 2.038582 1.950259 1.754146 2.232016 2.072257 1.741611 1.625113 1.996762 1.576125 2.281862 2.145123 1.258575 1.996092 1.700088 1.110632 1.864365 1.704426 1.675721 1.451632 1.221559 1.193333 1.388239 1.334523 1.500615 1.531749 1.435361 1.851794 1.281557 1.723175 1.052789 1.598189 1.685823 1.540752 1.398642 1.291074 1.391085 1.516190 1.264809 1.842561 1.769130 1.769395 1.599182 1.578833 1.530946 1.415450 1.512024 1.530618 1.282853 1.124299 1.478040 1.189154 1.688687 1.618160 1.471682 1.463562 1.850062 1.692143 2.141315 2.445653 2.209865 2.175586 2.111455 1.671319 1.413595 1.658213 2.043168 2.235313 2.248814 2.434267 1.724689 2.341317 2.447236 2.130730 2.190244 1.840053 2.027297 1.884179 1.797835 1.791437 2.189694 1.935789 2.585476 2.058814 3.076588 2.470576 2.189987 2.491442 2.487377 2.354234 2.456721 2.360764 2.372860 2.436676 2.573127 2.381258 2.522275 2.715005 2.922467 2.874005 3.077205 2.634938 3.057597 2.978774 2.971266 3.014052 3.142505 2.964564 3.034638 2.929890 2.984089 3.001093 2.825150 2.709230 2.935289 2.897493 2.908865 2.716163 2.849179 2.832363 2.731670 2.734766 2.749547 2.731764 2.777443 2.686228 2.667254 2.699823 2.773207 2.928403 3.145723 2.864109 2.663442 2.758801 2.725000 2.820687 2.896608 3.095687 3.039210 3.783094 5.001107 4.845905 5.077882 5.457067 6.373209 57.408122 57.412978 57.405305 57.412266 57.407819 57.399845 57.394008 57.396424 57.394482 57.382978 57.377050 57.396569 57.384770 80.072099 105.847246 105.844733 105.848863 105.840332 135.434455 9.571150906872D+02 PT12014.200S 2017-07-16T11:57:11.000+02:00 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 37 38 39 F O O O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.160631 -0.412310 -0.233579 -0.419829 -0.451417 -0.312662 0.326669 -0.401662 -0.187873 -0.747434 -0.747773 -0.745222 -0.303291 0.260156 -0.437412 0.174252 0.171511 -0.523062 0.212707 0.224719 0.268362 0.222076 0.182004 0.206164 0.219487 0.233634 0.211415 0.246138 0.226262 0.236359 0.209472 0.202036 0.233806 0.196851 0.340430 0.283926 0.242000 0.380234 0.373489 0.00000 -13.97762 -9.99007 -9.98128 -9.97994 -9.97765 -9.95301 -9.95122 -9.93796 -9.93036 -9.91870 -9.91239 -9.88229 -9.87928 -9.87665 -1.10272 -0.99641 -0.97969 -0.96812 -0.91903 -0.82155 -0.79387 -0.72000 -0.70071 -0.69413 -0.66624 -0.62311 -0.61363 -0.61204 -0.58782 -0.56718 -0.54231 -0.52107 -0.50213 -0.49333 -0.47280 -0.46381 -0.44472 -0.43189 -0.42577 -0.42098 -0.41411 -0.40769 -0.39771 -0.38882 -0.38713 -0.37646 -0.37361 -0.37006 -0.35244 -0.34593 -0.33993 -0.33053 -0.32408 -0.32099 -0.31824 -0.31507 -0.31214 -0.31084 -0.30774 -0.30033 -0.28862 -0.28172 -0.26887 -0.25898 -0.21858 -0.21453 -0.18258 -0.16871 -0.04476 -0.02371 0.00197 0.00925 0.05285 0.05868 0.06776 0.09086 0.09233 0.10145 0.10450 0.10764 0.11276 0.11558 0.11907 0.12133 0.12824 0.13746 0.14307 0.14992 0.16031 0.16175 0.16375 0.17105 0.17352 0.17975 0.18528 0.19239 0.19769 0.20089 0.20653 0.21218 0.21644 0.22271 0.23149 0.24044 0.24448 0.25253 0.25873 0.26777 0.28394 0.28634 0.29334 0.29614 0.30184 0.31244 0.32353 0.32636 0.33349 0.35093 0.35537 0.36088 0.36628 0.36755 0.37545 0.37605 0.38382 0.38435 0.38837 0.39720 0.40295 0.40800 0.41103 0.42560 0.42839 0.43384 0.45055 0.46926 0.48168 0.48482 0.49953 0.50467 0.51947 0.52265 0.53838 0.54228 0.56450 0.58092 0.60814 0.62756 0.63819 0.64363 0.65229 0.67022 0.69961 0.70593 0.74831 0.75200 0.75825 0.78164 0.79885 0.81757 0.83433 0.84388 0.85901 0.87288 0.88771 0.90382 0.91960 0.92958 0.94663 0.94894 0.96113 0.97473 0.98083 0.98224 1.00278 1.00619 1.01465 1.02813 1.06039 1.06884 1.08557 1.09056 1.09555 1.10969 1.11680 1.12973 1.13488 1.14514 1.16123 1.17441 1.19328 1.21681 1.24861 1.26083 1.27363 1.29223 1.31110 1.33798 1.35641 1.40357 1.54116 1.65682 1.73158 1.73971 1.83577 1.94692 22.22148 22.47965 22.49008 22.51828 22.57003 22.60619 22.61896 22.63680 22.64797 22.65330 22.65799 22.67053 22.76041 31.52731 41.48521 41.51689 41.52353 41.57432 52.99144 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -24.27447 -18.81629 -18.80241 -18.79452 -18.74940 -13.97762 -9.99007 -9.98128 -9.97994 -9.97765 -9.95301 -9.95122 -9.93796 -9.93036 -9.91870 -9.91239 -9.88229 -9.87928 -9.87665 -1.10272 -0.99641 -0.97969 -0.96812 -0.91903 -0.82155 -0.79387 -0.72000 -0.70071 -0.69413 -0.66624 -0.62311 -0.61363 -0.61204 -0.58782 -0.56718 -0.54231 -0.52107 -0.50213 -0.49333 -0.47280 -0.46381 -0.44472 -0.43189 -0.42577 -0.42098 -0.41411 -0.40769 -0.39771 -0.38882 -0.38713 -0.37646 -0.37361 -0.37006 -0.35244 -0.34593 -0.33993 -0.33053 -0.32408 -0.32099 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 39 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|39 H 1S|2S 1.13098 0.86133 1.02593 0.91708 1.33922 1.39577 1.18118 0.45760 0.50086 0.38384 1.13235 0.85947 0.94578 0.91420 1.24188 1.13142 1.06344 0.44830 0.41918 0.29279 1.13228 0.85941 0.93806 0.91292 1.04847 1.26547 1.12558 0.26818 0.43464 0.31120 1.13230 0.85945 0.94780 0.90121 1.06555 1.27691 1.11460 0.27060 0.48829 0.37594 1.13225 0.85955 0.93963 0.90110 1.05318 1.28799 1.12516 0.31885 0.50587 0.35973 1.15937 0.83099 0.82805 0.79512 1.14745 0.90295 0.98751 0.37933 0.09713 0.21721 1.17448 0.81409 0.73841 0.44567 0.86318 0.78042 0.87007 0.04842 -0.00161 -0.00368 1.17431 0.81421 0.72999 0.64668 0.91285 0.86783 0.85761 0.19514 0.09759 0.13009 1.17446 0.81392 0.74194 0.57436 0.88874 0.81292 0.83694 0.06344 0.08519 0.14639 1.17428 0.81428 0.72558 0.69097 0.88309 0.91670 0.90031 0.16757 0.22071 0.20066 1.17426 0.81427 0.72642 0.68562 0.88686 0.90023 0.91692 0.16389 0.19377 0.22177 1.17427 0.81424 0.72548 0.70264 0.91787 0.90809 0.87693 0.22185 0.22294 0.16112 1.17442 0.81409 0.74875 0.62779 0.87651 0.95548 0.75480 0.09653 0.18279 0.07465 1.17436 0.81408 0.76872 0.28139 0.78070 0.83970 0.94215 -0.00632 0.17547 -0.04682 1.17424 0.81416 0.74194 0.53648 0.89092 0.83991 0.93066 0.07709 0.25163 0.14881 1.17440 0.81400 0.76719 0.34423 0.87664 0.89531 0.74349 0.02586 0.17286 0.01845 1.17437 0.81397 0.76659 0.33327 0.89824 0.85177 0.80442 0.03157 0.17293 -0.00257 1.17425 0.81420 0.74052 0.53696 0.89242 0.84185 0.92732 0.14662 0.26292 0.11392 1.17433 0.81407 0.76103 0.32031 0.75916 0.85802 0.94573 0.02264 0.19228 -0.03489 0.50752 0.25063 0.51421 0.25849 0.51330 0.25461 0.51700 0.26974 0.51077 0.28414 0.51016 0.27938 0.51238 0.25995 0.51040 0.28466 0.50960 0.26630 0.51231 0.27289 0.50942 0.25949 0.51052 0.27875 0.51111 0.28706 0.50717 0.25304 0.51311 0.25467 0.47985 0.16243 0.50943 0.20591 0.50659 0.24207 0.47231 0.14112 0.47873 0.14550 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 F O O O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.193797 -0.448806 -0.296216 -0.432657 -0.483294 -0.345102 0.270541 -0.426287 -0.138325 -0.694135 -0.684027 -0.725426 -0.305803 0.276576 -0.405836 0.167564 0.155448 -0.450986 0.187311 0.241848 0.227296 0.232096 0.213253 0.205092 0.210456 0.227670 0.204940 0.224101 0.214796 0.231085 0.210727 0.201829 0.239787 0.232220 0.357719 0.284656 0.251344 0.386568 0.375773 0.00000 -5.99584427e-01 1.08131897e+00 1.26611199e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5240 2.7484 0.0322 3.1428 -88.5955 -122.3514 -113.5381 -0.5996 15.6382 -6.5026 19.5661 -14.1897 -5.3764 -0.5996 15.6382 -6.5026 -139.4702 45.5523 -2.3971 -30.4387 50.6079 -46.8081 -24.0706 -0.9631 7.3781 4.1264 -5986.7264 -1612.7421 -1149.0310 -377.5505 66.6116 -38.7739 -140.5995 -257.8595 -142.2932 -1408.9196 -1193.1415 -408.4773 -123.6933 -80.7582 -114.7695 0 -961.6603202 3.975E-9 1.097E-5 14.5469506,-10.5497143,-3.9972363,-0.4457937,11.6266513,-4.8345162 C01 [X(C13H20F1N1O4)] -0.5995844 1.081319 0.0126611 @ 0.000004437 0.000003613 -0.000013396 -0.000009420 -0.000023459 -0.000017220 0.000001332 0.000000928 0.000010649 -0.000002002 0.000000209 -0.000005238 0.000003304 0.000016828 0.000008856 0.000029119 0.000025946 -0.000028607 -0.000024535 -0.000047082 0.000008321 0.000010600 0.000038521 0.000023763 -0.000003864 0.000022463 0.000013317 0.000006829 0.000002134 -0.000008503 -0.000003559 -0.000004211 -0.000000357 0.000002723 -0.000000525 -0.000000507 0.000002590 -0.000020596 -0.000024689 -0.000016303 0.000008936 -0.000012284 0.000007487 -0.000000990 0.000005547 0.000004575 0.000002302 0.000020598 -0.000011122 0.000002683 0.000002788 -0.000006810 0.000008869 -0.000006337 -0.000005130 -0.000002935 0.000011233 -0.000005334 0.000003657 0.000003679 -0.000014633 0.000004642 -0.000007453 0.000000349 -0.000010724 -0.000003992 -0.000001400 -0.000011603 -0.000013338 0.000000788 0.000000017 -0.000000179 0.000000310 0.000002288 -0.000003813 -0.000002333 -0.000003197 -0.000004811 0.000004884 0.000001224 0.000006274 -0.000001310 -0.000002196 0.000004159 0.000004682 -0.000008254 -0.000003658 0.000001734 -0.000000518 0.000004450 0.000005641 -0.000002246 0.000002194 0.000004595 -0.000007556 0.000005186 0.000000503 -0.000003174 0.000001141 0.000003065 0.000000619 0.000004551 0.000000075 0.000004993 -0.000001476 -0.000000728 -0.000000507 0.000005162 -0.000000371 0.000006277 0.000002213 0.000012229 -0.000003534 0.000009493 -0.000002997 -0.000003842 0.000002281 253.14180319999986 AuxInfo=1/0/N:10,11,12,18,15,8,13,9,16,19,17,14,7,1,6,2,5,4,3/E:(1,2,3)/CRV:4.3,5.3,9.3,10.3,11.3,12.3/rA:39FOOOONCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s2s8;s7;s7;s7;s3s9;s3;s14;s1s14;s4s15;s16;s5s17s18;s6;s8;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s2;s15;s18;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000131487 EM64L-G09RevD.01 16-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C13H20FNO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 253.14180319999986 0 1 AuxInfo=1/0/N:10,11,12,18,15,8,13,9,16,19,17,14,7,1,6,2,5,4,3/E:(1,2,3)/CRV:4.3,5.3,9.3,10.3,11.3,12.3/rA:39FOOOONCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s2s8;s7;s7;s7;s3s9;s3;s14;s1s14;s4s15;s16;s5s17s18;s6;s8;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s2;s15;s18;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15553.inp" -scrdir="/scratch/" chk=000131487-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000131487 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 19 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000140 0.000049 0.102668 0.027533 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.813671e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1485.5787742859 230 536 230 73 73 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 253.14180319999986 AuxInfo=1/0/N:10,11,12,18,15,8,13,9,16,19,17,14,7,1,6,2,5,4,3/E:(1,2,3)/CRV:4.3,5.3,9.3,10.3,11.3,12.3/rA:39FOOOONCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s2s8;s7;s7;s7;s3s9;s3;s14;s1s14;s4s15;s16;s5s17s18;s6;s8;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s2;s15;s18;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.607345 0.000000 2.724839 2.754746 0.000000 5.600026 7.318864 4.914076 0.000000 4.925553 8.213363 5.639111 2.706737 0.000000 5.917540 3.773748 3.759797 7.395354 8.701302 0.000000 6.339970 5.036458 4.634961 7.950043 9.058201 1.501863 0.000000 4.985046 2.489372 2.983763 7.402176 8.422683 1.480202 2.564423 0.000000 4.813941 1.468622 2.389761 6.703578 7.911859 2.482461 3.856507 1.549692 0.000000 6.912297 5.467956 5.551878 9.325208 10.202500 2.543215 1.558036 3.070494 4.583573 0.000000 5.445241 5.381303 4.198709 7.096426 7.907948 2.489488 1.549311 3.138949 4.282872 2.544756 0.000000 7.649188 6.213182 5.765109 8.365959 9.763715 2.439923 1.548281 3.837761 4.889683 2.538464 2.524384 0.000000 4.205283 2.470083 1.481880 5.171998 6.512514 3.045547 4.243872 2.555898 1.533683 5.317790 4.229007 5.133826 0.000000 2.433066 4.058650 1.394838 3.718839 4.245573 4.828824 5.519779 4.278009 3.710288 6.561580 4.776071 6.516817 2.467458 0.000000 3.716699 4.976350 2.493860 2.421275 3.691194 5.332929 6.035327 5.099164 4.403889 7.288064 5.304293 6.748252 2.910317 1.416277 0.000000 1.407709 4.843955 2.393441 4.192320 3.755133 5.835493 6.329416 5.145124 4.769368 7.190932 5.379274 7.448130 3.750246 1.416835 2.431941 0.000000 4.201705 6.297069 3.757109 1.398328 2.379259 6.628806 7.184385 6.440190 5.802219 8.446074 6.271615 7.828472 4.317412 2.447267 1.407952 2.793999 0.000000 2.418027 6.198640 3.704625 3.728731 2.509683 7.047791 7.439955 6.482720 6.093077 8.365445 6.342458 8.447960 4.936932 2.471280 2.840110 1.403464 2.450849 0.000000 3.698726 6.817487 4.226945 2.443494 1.415454 7.385634 7.814882 7.034401 6.521037 8.931088 6.736187 8.613226 5.156014 2.835506 2.451945 2.416638 1.418024 1.407719 0.000000 6.828006 4.068932 4.528737 8.038248 9.531064 1.031029 2.090394 2.082241 2.810970 2.875194 3.373247 2.516698 3.573204 5.637784 6.042849 6.725757 7.368278 7.946400 8.221521 0.000000 4.112155 2.817996 2.580957 7.100508 7.803586 2.117009 2.694151 1.104275 2.168048 3.133260 2.726437 4.152157 2.727926 3.770617 4.773378 4.407460 6.016815 5.735703 6.423196 2.975879 0.000000 5.595249 2.595619 3.855832 8.459185 9.392721 2.188159 3.068717 1.112463 2.160455 3.036875 3.871172 4.328363 3.484610 5.206698 6.118609 5.959961 7.461398 7.335328 7.990770 2.437994 1.786475 0.000000 5.877300 2.052808 3.350915 7.175479 8.658237 2.683718 4.178327 2.183282 1.106056 4.919778 4.886142 4.941475 2.156283 4.569726 5.032400 5.736373 6.436373 7.010136 7.302295 2.597675 3.081151 2.559638 0.000000 7.729441 5.638874 6.164762 10.031957 11.069821 2.812078 2.208586 3.376327 4.789291 1.106947 3.514932 2.779275 5.727043 7.278244 7.969006 8.006676 9.197672 9.233406 9.770630 2.741655 3.740551 3.090111 4.903107 0.000000 7.468614 6.504521 6.352250 9.853262 10.615378 3.499338 2.209933 4.103303 5.619151 1.106062 2.788831 2.806329 6.228440 7.237959 7.936068 7.761376 8.996031 8.844566 9.410020 3.848859 4.006817 4.107137 5.990720 1.790732 0.000000 6.255433 4.958026 5.173179 9.314965 9.968004 2.825081 2.210669 2.783564 4.326864 1.105373 2.813554 3.510593 5.157074 6.238608 7.148544 6.722277 8.308431 7.945745 8.662903 3.310484 2.623803 2.575690 4.832493 1.790795 1.786430 0.000000 6.144872 6.442715 5.205826 7.738768 8.408038 3.451477 2.192550 4.163313 5.376888 2.797317 1.105323 2.758776 5.315817 5.655882 6.137311 6.115298 6.964476 6.951132 7.336797 4.224548 3.711731 4.777208 5.959122 3.805804 2.585675 3.180690 0.000000 5.308509 5.446372 3.868168 6.124268 7.131040 2.698505 2.189496 3.441642 4.238744 3.508512 1.104251 2.770006 3.818868 4.223815 4.502909 4.960480 5.414874 5.811966 6.005651 3.563257 3.102574 4.373306 4.803751 4.366045 3.810300 3.819459 1.795841 0.000000 4.542270 4.905213 3.673019 7.034234 7.538250 2.812087 2.215225 2.903236 4.046283 2.803131 1.104957 3.506552 4.036504 4.287055 5.073481 4.686860 6.034736 5.718730 6.316724 3.798180 2.143277 3.579288 4.846454 3.832124 3.129334 2.619838 1.782454 1.788786 0.000000 7.577609 6.294511 5.554044 7.574987 9.164711 2.666626 2.191645 4.109338 4.874051 3.505912 2.762256 1.104510 4.825039 6.147454 6.159389 7.175680 7.179877 8.079989 8.075329 2.774550 4.429688 4.801398 4.880209 3.798138 3.818952 4.367658 3.099143 2.547988 3.791898 0.000000 8.185780 7.158274 6.554252 8.945769 10.204671 3.418882 2.196897 4.717483 5.878402 2.784182 2.779126 1.104408 6.074873 7.210694 7.446382 8.022046 8.422248 8.943023 9.120758 3.571591 4.867378 5.153252 6.006356 3.120144 2.596992 3.809234 2.553772 3.139013 3.796527 1.794568 0.000000 8.395362 6.360038 6.348446 9.123150 10.651897 2.709257 2.204562 4.086037 5.073248 2.793653 3.502384 1.108011 5.540317 7.226262 7.459689 8.232111 8.615059 9.300255 9.467210 2.346801 4.631569 4.372756 4.909838 2.575624 3.168641 3.806929 3.785040 3.788656 4.380207 1.792819 1.786747 0.000000 4.738999 3.420475 2.136230 4.942119 6.515616 2.632573 3.681887 2.713503 2.172608 4.979773 3.627434 4.343706 1.106359 2.796879 2.900883 4.129065 4.252889 5.185000 5.226138 3.185315 2.912544 3.771175 2.569988 5.428101 5.806295 5.030332 4.672989 3.034921 3.697169 3.883076 5.264616 4.829661 0.000000 4.664421 2.770925 2.120177 4.913521 6.447478 3.989881 5.265334 3.520114 2.192119 6.358632 5.291033 6.025617 1.106946 2.747550 2.870915 4.057402 4.207512 5.107496 5.159075 4.347503 3.782198 4.331405 2.457515 6.688325 7.292630 6.212257 6.367480 4.789613 5.128265 5.613605 7.003550 6.352557 1.828461 0.000000 3.676263 0.993660 2.253948 6.952482 7.553395 4.134016 5.231203 2.779183 1.998721 5.659545 5.300618 6.522029 2.538320 3.476485 4.579600 4.046566 5.813461 5.408314 6.159064 4.630621 2.706909 3.007342 2.860276 5.997929 6.620037 5.038387 6.329133 5.356681 4.661583 6.593816 7.392376 6.815878 3.539768 2.910491 0.000000 4.622879 4.920928 2.799689 2.619162 4.529834 4.991588 5.812602 4.952657 4.149379 7.168725 5.295500 6.340547 2.620774 2.196796 1.092017 3.438478 2.150580 3.931533 3.427732 5.563342 4.854040 5.993830 4.563131 7.743445 7.866142 7.160199 6.174126 4.422138 5.258053 5.650867 7.113882 6.959746 2.404701 2.420549 4.739908 0.000000 2.626045 6.900894 4.552993 4.636584 2.824526 7.863771 8.162607 7.221011 6.924549 8.963726 6.995809 9.238097 5.882980 3.449528 3.934717 2.159555 3.458250 1.095106 2.197890 8.795625 6.384128 7.998214 7.893060 9.871831 9.379155 8.462254 7.515380 6.566348 6.278264 8.940121 9.667051 10.116933 6.176408 6.091506 6.033099 5.026376 0.000000 5.995469 8.159476 5.691177 0.993514 2.159831 8.286606 8.765088 8.267910 7.607752 10.114598 7.810865 9.191025 6.084352 4.404548 3.238975 4.610400 1.957924 3.851695 2.450060 8.966366 7.891429 9.319569 8.124586 10.868406 10.590133 10.078223 8.379549 6.850497 7.708742 8.405867 9.708890 9.991778 5.880766 5.840543 7.724795 3.583999 4.589569 0.000000 4.967962 8.671972 6.130513 3.691308 0.986160 9.284023 9.578891 8.919528 8.474822 10.629668 8.362782 10.367207 7.148747 4.765703 4.446404 3.999767 3.238127 2.616498 2.008259 10.157096 8.214810 9.842887 9.289149 11.536305 11.001905 10.322084 8.810147 7.668430 7.900227 9.835215 10.763549 11.283008 7.217042 7.137833 7.934158 5.368306 2.523034 3.119600 0.000000 C13H20FNO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 253.14180319999986 AuxInfo=1/0/N:10,11,12,18,15,8,13,9,16,19,17,14,7,1,6,2,5,4,3/E:(1,2,3)/CRV:4.3,5.3,9.3,10.3,11.3,12.3/rA:39FOOOONCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s2s8;s7;s7;s7;s3s9;s3;s14;s1s14;s4s15;s16;s5s17s18;s6;s8;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s2;s15;s18;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5495007 0.1657470 0.1543376 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11935 NPrTT= 60490 LenC2= 10291 LenP2D= 32424. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 2.95D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 219 219 219 220 220 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -961.300362812029 -961.379394162485 -0.079031350456 -961.623724903296 -0.244330740811 -961.640797170483 -0.017072267187 -961.658134444105 -0.017337273622 -961.660097985973 -0.001963541868 -961.660253870244 -0.000155884271 -961.660269671516 -0.000015801272 -961.660272859426 -0.000003187910 -961.660297305006 -0.000024445580 -961.660297631825 -0.000000326819 -961.660297606739 0.000000025086 -961.660297720754 -0.000000114015 -961.660297724265 -0.000000003512 -961.660297724532 -0.000000000266 -961.660297724580 -0.000000000048 -961.660297724581 -0.000000000001 -961.660297725 17 9.571150923999e+02 -5.222745867202e+03 1.818391702792e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=359206447. IVT= 180472 IEndB= 180472 NGot= 402653184 MDV= 49609818 LenX= 49609818 LenY= 49556477 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652560 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=359037457. 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.15D-14 1.00D-09 XBig12= 2.90D+02 8.93D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.15D-14 1.00D-09 XBig12= 9.06D+01 1.74D+00. 117 vectors produced by pass 2 Test12= 1.15D-14 1.00D-09 XBig12= 3.09D-01 5.38D-02. 117 vectors produced by pass 3 Test12= 1.15D-14 1.00D-09 XBig12= 2.40D-04 1.36D-03. 68 vectors produced by pass 4 Test12= 1.15D-14 1.00D-09 XBig12= 2.84D-08 1.72D-05. 6 vectors produced by pass 5 Test12= 1.15D-14 1.00D-09 XBig12= 1.97D-12 1.58D-07. 2 vectors produced by pass 6 Test12= 1.15D-14 1.00D-09 XBig12= 1.01D-15 2.55D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 544 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 165.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 204.768 22.467 142.334 -10.082 12.528 149.978 320.467 64.094 244.847 -16.337 50.501 287.078 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2786.400S 2017-07-16T12:08:59.000+02:00 -24.27447 -18.81629 -18.80241 -18.79453 -18.74940 -13.97762 -9.99007 -9.98127 -9.97994 -9.97764 -9.95301 -9.95122 -9.93796 -9.93035 -9.91870 -9.91239 -9.88230 -9.87928 -9.87665 -1.10272 -0.99641 -0.97969 -0.96812 -0.91903 -0.82155 -0.79388 -0.72000 -0.70071 -0.69413 -0.66624 -0.62311 -0.61363 -0.61204 -0.58781 -0.56718 -0.54232 -0.52107 -0.50213 -0.49333 -0.47280 -0.46381 -0.44473 -0.43189 -0.42578 -0.42098 -0.41411 -0.40769 -0.39771 -0.38882 -0.38713 -0.37646 -0.37361 -0.37006 -0.35244 -0.34593 -0.33993 -0.33054 -0.32408 -0.32099 -0.31824 -0.31507 -0.31214 -0.31084 -0.30774 -0.30033 -0.28862 -0.28172 -0.26887 -0.25898 -0.21858 -0.21453 -0.18258 -0.16871 -0.04476 -0.02371 0.00197 0.00924 0.05285 0.05869 0.06776 0.09086 0.09233 0.10145 0.10449 0.10764 0.11276 0.11558 0.11907 0.12133 0.12824 0.13746 0.14306 0.14994 0.16031 0.16174 0.16374 0.17105 0.17352 0.17975 0.18528 0.19239 0.19769 0.20088 0.20653 0.21218 0.21644 0.22272 0.23149 0.24044 0.24451 0.25255 0.25877 0.26780 0.28395 0.28635 0.29331 0.29614 0.30185 0.31243 0.32352 0.32631 0.33348 0.35095 0.35537 0.36090 0.36627 0.36756 0.37543 0.37601 0.38381 0.38434 0.38834 0.39723 0.40291 0.40799 0.41102 0.42556 0.42839 0.43385 0.45054 0.46924 0.48167 0.48480 0.49947 0.50456 0.51945 0.52265 0.53838 0.54228 0.56451 0.58093 0.60816 0.62757 0.63819 0.64362 0.65231 0.67021 0.69960 0.70593 0.74831 0.75203 0.75824 0.78165 0.79883 0.81757 0.83433 0.84388 0.85901 0.87289 0.88771 0.90381 0.91960 0.92958 0.94665 0.94894 0.96113 0.97473 0.98081 0.98223 1.00278 1.00616 1.01466 1.02814 1.06039 1.06884 1.08558 1.09057 1.09556 1.10973 1.11684 1.12976 1.13488 1.14515 1.16122 1.17443 1.19327 1.21679 1.24861 1.26085 1.27364 1.29222 1.31109 1.33797 1.35643 1.40357 1.54115 1.65681 1.73159 1.73970 1.83576 1.94690 22.22148 22.47965 22.49008 22.51828 22.57003 22.60619 22.61897 22.63680 22.64796 22.65330 22.65799 22.67054 22.76041 31.52731 41.48521 41.51689 41.52352 41.57432 52.99144 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 F O O O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.193781 -0.448833 -0.296158 -0.432663 -0.483323 -0.345142 0.270556 -0.426411 -0.138084 -0.694106 -0.683999 -0.725483 -0.305789 0.276397 -0.405825 0.167515 0.155457 -0.451082 0.187548 0.241875 0.227296 0.232134 0.213186 0.205103 0.210454 0.227652 0.204931 0.224077 0.214793 0.231102 0.210768 0.201859 0.239750 0.232186 0.357723 0.284657 0.251331 0.386560 0.375768 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 19 F O O O O N C C C C C C C C C C C C C -0.193781 -0.091110 -0.296158 -0.046102 -0.107555 -0.103267 0.270556 0.033019 0.075102 -0.050897 -0.040197 -0.081754 0.166147 0.276397 -0.121169 0.167515 0.155457 -0.199751 0.187548 0.00000 -5.43780468e-01 -1.02005380e+00 4.39190078e-01 2.04767820e+02 2.24666099e+01 1.42333573e+02 -1.00817575e+01 1.25281183e+01 1.49978275e+02 -9.2472 -0.0001 0.0006 0.0009 2.8272 7.8611 12.9092 18.7982 30.3312 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.7238 18.4946 30.0949 49.6350 85.4873 94.7498 112.7158 139.9359 161.4018 173.5233 188.4674 204.1744 217.0000 243.7898 254.4712 259.8706 272.3716 277.9716 283.5907 298.1096 331.5183 352.6222 367.5925 383.6783 402.0720 433.6739 436.2400 437.8662 452.7437 465.8360 477.8389 482.9100 509.1949 584.9806 622.2472 650.1639 667.5428 686.8737 688.3818 739.5755 747.9176 804.7800 837.5979 837.8810 848.3887 886.0619 900.5120 916.2245 922.8380 938.3746 945.2847 997.0682 1015.4562 1027.6339 1061.6595 1078.2286 1100.9774 1106.6192 1114.9732 1157.1417 1175.7713 1180.5136 1207.6937 1212.5350 1227.3581 1240.0134 1243.6392 1273.8798 1275.9712 1327.7125 1340.2369 1353.4060 1358.8997 1367.3375 1372.5107 1377.7079 1394.2352 1399.3237 1442.3136 1447.8067 1454.7620 1459.5291 1462.4472 1464.1153 1474.9935 1484.7232 1487.5025 1495.5391 1518.1741 1613.1734 1644.8706 2934.8463 2967.1938 2971.1663 2983.1350 2983.7402 3029.5056 3058.4803 3060.5686 3061.2002 3067.7740 3069.9193 3078.6765 3086.4110 3092.9286 3156.9122 3188.0000 3411.1033 3527.1553 3528.8798 3630.4184 4.6650 6.8403 2.9107 4.6925 5.6150 3.6377 4.7368 6.1081 3.4131 1.3756 3.0027 1.4790 1.8700 1.5893 1.4099 1.1207 5.7723 5.3893 5.8700 3.1134 2.3392 5.1766 2.5036 8.2660 2.3607 5.6836 2.7635 2.4623 1.2049 3.1727 1.1272 3.3364 3.7420 4.3926 3.8665 10.0359 1.6349 6.3165 2.5646 3.2820 5.4618 1.6735 2.0634 2.2864 2.9611 1.9898 1.8226 2.4415 1.6801 1.2088 3.2611 1.7663 1.4093 1.5381 3.6939 2.0710 3.3786 2.0893 1.9582 1.4881 1.2695 2.2327 1.5420 2.3908 1.5345 1.9942 1.5096 2.1996 1.9134 1.3369 1.8087 1.8625 1.6409 1.2341 1.2544 1.3578 1.2118 6.5948 1.9892 1.1209 1.0972 1.4513 1.0527 1.0553 1.0624 1.0721 1.1225 1.0621 3.7934 7.9635 7.6025 1.0687 1.0355 1.0366 1.0550 1.0357 1.0852 1.0966 1.1047 1.0985 1.0982 1.0993 1.0982 1.1004 1.0996 1.0927 1.0915 1.0738 1.0652 1.0650 1.0668 0.0004 0.0014 0.0016 0.0068 0.0242 0.0192 0.0355 0.0705 0.0524 0.0244 0.0628 0.0363 0.0519 0.0557 0.0538 0.0446 0.2523 0.2453 0.2781 0.1630 0.1515 0.3792 0.1993 0.7169 0.2249 0.6298 0.3099 0.2782 0.1455 0.4056 0.1516 0.4584 0.5716 0.8856 0.8820 2.4995 0.4293 1.7558 0.7160 1.0577 1.8001 0.6386 0.8529 0.9457 1.2557 0.9204 0.8708 1.2076 0.8430 0.6271 1.7169 1.0346 0.8562 0.9570 2.4531 1.4186 2.4130 1.5075 1.4343 1.1739 1.0340 1.8333 1.3251 2.0710 1.3620 1.8066 1.3756 2.1030 1.8355 1.3886 1.9142 2.0101 1.7853 1.3594 1.3923 1.5185 1.3879 7.6083 2.4380 1.3843 1.3681 1.8215 1.3265 1.3328 1.3618 1.3924 1.4634 1.3997 5.1514 12.2100 12.1192 5.4236 5.3713 5.3914 5.5316 5.4328 5.8682 6.0439 6.0970 6.0651 6.0895 6.1043 6.1329 6.1761 6.1977 6.4160 6.5361 7.3614 7.8081 7.8137 8.2841 0.4182 0.2576 0.1253 0.9620 0.0670 2.5644 1.7293 0.4648 9.4043 1.9461 21.7586 144.5539 6.0386 2.0384 1.6098 0.4758 9.1589 1.2705 0.4550 4.1497 1.1689 11.5546 1.2724 2.3621 2.4732 1.5058 29.9201 6.2327 170.3503 10.8621 124.7298 11.8900 15.5787 1.9568 36.9737 0.7954 72.7452 17.8349 1.4916 1.9026 0.4125 18.4739 68.6232 71.9923 23.9276 7.5671 5.0500 49.1342 8.8369 0.1801 47.8158 26.4932 2.5377 38.0426 29.3346 34.5333 29.6520 235.1937 21.6884 250.7277 50.2786 48.5343 94.0565 59.1654 16.0308 35.6619 31.4694 11.1214 117.8368 3.7092 21.3751 8.8723 16.7635 14.8325 26.3749 50.5237 17.9576 24.8541 224.8376 10.9969 6.1946 0.5527 0.4091 1.0071 7.6413 6.0395 7.8046 25.0698 260.0040 15.2912 7.7863 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