Gaussian 09 GINC-KIMIK2032 CBGUSER 000045103 EM64L-G09RevD.01 10-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 362.2277999999997 0 1 AuxInfo=1/0/N:28,27,26,25,20,22,10,19,15,14,13,12,11,8,9,18,23,21,17,16,24,7,5,6,4,3,2,1/CRV:5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2,24.1/rA:49OOOOOO1N2C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7s8;s9;s8;s10;s8;s11;s11;s1s13;s2s14s16;s7s15;s12;s12;s3s19;s20;s4s21s22;s5s6s18;s1;s2;s3;s4;s10;s10;s13;s14;s15;s19;s20;s22;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28176.inp" -scrdir="/scratch/" chk=000045103.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000045103 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 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 2 2 3 3 4 4 5 5 6 7 7 8 8 8 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 18 19 19 20 20 21 22 22 25 25 25 26 26 26 27 27 27 28 28 28 16 25 17 26 21 27 23 28 24 49 24 9 18 9 11 13 10 12 29 30 14 15 19 20 16 31 17 32 18 33 17 24 21 34 22 35 23 23 36 37 38 39 40 41 42 43 44 45 46 47 48 1.3624 1.4262 1.3626 1.4262 1.3624 1.4262 1.3622 1.4263 1.3619 0.981 1.2362 1.3522 1.35 1.3964 1.4102 1.4047 1.4958 1.5137 1.0955 1.1004 1.4045 1.3998 1.3838 1.384 1.3947 1.0808 1.3959 1.0885 1.3865 1.0867 1.393 1.453 1.3947 1.084 1.3947 1.0841 1.3949 1.3949 1.0868 1.0956 1.0951 1.0955 1.0934 1.0946 1.0945 1.0954 1.0953 1.0951 1.0946 1.0946 1.0934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 16 17 21 23 24 9 9 9 11 7 7 8 9 9 9 12 12 29 8 8 14 10 10 19 8 8 16 11 11 17 11 11 18 1 1 13 2 2 14 7 7 15 12 12 21 12 12 22 3 3 19 20 20 23 4 4 21 5 5 6 1 1 1 37 37 38 2 2 2 40 40 41 3 3 3 43 43 44 4 4 4 46 46 47 1 2 3 4 5 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 25 26 27 28 49 18 11 13 13 8 10 10 12 29 30 29 30 30 14 15 15 19 20 20 16 31 31 17 32 32 18 33 33 13 17 17 14 16 16 15 24 24 21 34 34 22 35 35 19 23 23 23 36 36 21 22 22 6 18 18 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48 117.0189 117.0214 117.0181 117.0283 111.8249 116.4115 117.4861 122.6967 119.8171 124.4601 114.3017 121.2382 113.7801 112.0318 108.1767 112.4502 106.3318 103.2511 119.1194 118.9386 121.942 119.2127 119.1842 121.6031 120.3052 118.6194 121.0688 120.5752 120.1454 119.2794 118.4815 120.628 120.8902 119.4596 120.4972 120.0431 119.3937 120.4664 120.1399 124.2221 115.6083 120.1697 119.1989 117.4216 123.3795 119.198 122.7698 118.0183 119.4616 120.5364 120.0019 119.9979 119.6257 120.3757 120.5566 119.4431 120.0002 121.9928 112.5332 125.4739 111.711 107.0123 111.7332 106.6888 112.5671 106.7044 108.2665 110.6305 110.492 108.6436 108.6607 110.0841 111.6343 111.6411 107.0949 112.4177 106.8273 106.8374 110.4954 110.629 108.2667 110.0926 108.6497 108.6436 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 25 25 16 16 16 26 26 17 17 17 27 27 21 21 21 28 28 23 23 23 49 49 18 18 9 9 11 11 13 13 9 9 13 13 9 9 11 11 7 7 7 8 8 8 9 9 29 29 30 30 8 8 15 15 8 8 14 14 10 10 20 20 10 10 19 19 8 8 31 31 11 11 32 32 11 11 33 33 1 1 13 13 7 7 15 15 12 12 34 34 12 12 35 35 3 3 19 19 20 20 36 36 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 16 16 25 25 25 17 17 26 26 26 21 21 27 27 27 23 23 28 28 28 24 24 9 9 18 18 9 9 9 9 11 11 11 11 13 13 13 13 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 14 15 15 15 15 19 19 19 19 20 20 20 20 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 24 24 24 24 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 13 17 37 38 39 14 16 40 41 42 19 23 43 44 45 21 22 46 47 48 6 18 8 10 15 24 7 10 7 10 14 15 14 15 16 31 16 31 12 29 30 12 29 30 19 20 19 20 19 20 17 32 17 32 18 33 18 33 21 34 21 34 22 35 22 35 1 17 1 17 2 16 2 16 7 24 7 24 2 14 2 14 5 6 5 6 3 23 3 23 23 36 23 36 4 22 4 22 4 21 4 21 -0.0014 -179.9968 -63.7483 179.8238 63.3651 89.9658 -89.996 179.5391 60.5935 -61.5755 -0.0583 -179.9912 63.3741 -63.4049 179.9766 90.0046 -89.9831 61.6146 -60.5664 -179.5112 -0.0378 -179.9807 -0.0152 179.9588 0.0126 179.9769 0.0101 -179.9621 -179.9813 0.0464 -179.9959 -0.0019 -0.0042 179.9899 -179.9954 -0.9119 0.0133 179.0968 -89.9764 141.0842 27.9348 89.9985 -38.9408 -152.0903 -135.0478 44.9968 -6.321 173.7236 105.983 -73.9725 0.0016 179.9514 -179.9922 -0.0424 -0.0003 -179.845 179.9935 0.1489 -179.9542 0.0292 0.0001 179.9835 179.9542 1.3353 -0.0001 -178.619 179.9848 -0.0198 0.924 -179.0806 -179.9701 -0.0082 0.0797 -179.9584 -0.0053 -179.968 179.8389 -0.1238 -0.0259 -179.9874 179.9788 0.0172 -30.0244 150.035 149.9414 -29.9992 -179.9381 -0.0049 0.0795 -179.9873 0.0049 -179.6715 178.6895 -0.9869 -0.0454 179.9422 -179.9779 0.0097 179.978 -0.0097 -0.348 179.6642 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 247 294 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 49 49 49 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= 22155 NPrTT= 114177 LenC2= 18252 LenP2D= 55500. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 1.95D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 247 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00289 0.00377 0.00511 0.01214 0.01313 0.01348 0.01352 0.01573 0.01599 0.01670 0.01972 0.02007 0.02039 0.02052 0.02084 0.02088 0.02102 0.02133 0.02157 0.02161 0.02162 0.02167 0.02178 0.02182 0.02184 0.02197 0.02200 0.02210 0.02222 0.02230 0.02267 0.02306 0.02421 0.02668 0.03033 0.04678 0.05862 0.06346 0.09960 0.10085 0.10149 0.10258 0.10321 0.10703 0.10738 0.10800 0.10847 0.13547 0.14068 0.15491 0.15830 0.15982 0.15993 0.15999 0.16000 0.16000 0.16000 0.16000 0.16001 0.16010 0.16015 0.16026 0.16034 0.16074 0.16109 0.16147 0.16328 0.20969 0.22134 0.22668 0.23034 0.23449 0.23576 0.23985 0.24119 0.24573 0.24823 0.24939 0.24963 0.24985 0.24994 0.24999 0.25005 0.25067 0.25253 0.25699 0.26782 0.28636 0.31273 0.33066 0.33672 0.33780 0.34014 0.34141 0.34176 0.34182 0.34189 0.34204 0.34230 0.34249 0.34290 0.34400 0.34425 0.34443 0.34977 0.35040 0.35164 0.35230 0.35506 0.35780 0.36448 0.37482 0.38402 0.38952 0.40191 0.41302 0.41575 0.41933 0.42482 0.42880 0.43291 0.44951 0.45111 0.45485 0.45922 0.46280 0.46773 0.47395 0.47501 0.49046 0.49728 0.50147 0.51184 0.52040 0.52640 0.52858 0.54053 0.55303 0.56532 0.61807 0.88123 RFO step: Lambda=-7.46554055D-08. 1 2 0.00156003 0.00000099 0.00000046 0.00000004 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 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 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 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 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 2.64366 2.77498 2.64242 2.79785 2.66262 2.76691 2.65711 2.79008 2.63452 1.88274 2.37952 2.54811 2.61724 2.73926 2.73349 2.69832 2.87991 2.89206 2.09460 2.08877 2.70141 2.69601 2.68000 2.67194 2.64506 2.06354 2.63512 2.06833 2.64700 2.06771 2.74303 2.82223 2.67491 2.07135 2.66581 2.06916 2.70109 2.66679 2.06853 2.09113 2.07777 2.09127 2.07893 2.08039 2.09136 2.09437 2.09165 2.07875 2.09374 2.08258 2.08014 2.05111 2.07484 2.05206 2.06014 1.88126 2.07265 2.06100 2.14756 2.07460 2.13749 2.01877 2.12680 2.01082 1.91392 1.84465 1.90722 1.91434 1.86702 2.08100 2.06311 2.13899 2.09633 2.11423 2.07195 2.11255 2.07267 2.09783 2.12145 2.10196 2.05978 2.07934 2.12022 2.08361 2.16563 2.01942 2.09801 2.04438 2.15700 2.07861 2.15260 2.07361 2.05697 2.11735 2.07409 2.09125 2.09854 2.09079 2.09385 2.16228 2.03361 2.08717 2.11937 2.11669 2.04706 2.16957 2.03870 2.07143 2.12395 1.99041 2.16882 1.94033 1.83311 1.93337 1.92078 1.91680 1.91801 1.82455 1.93905 1.92185 1.93458 1.91729 1.92435 1.94769 1.94039 1.83500 1.91182 1.91194 1.91557 1.92702 1.93990 1.82909 1.92022 1.91459 1.93127 0.01587 -3.10847 -1.07057 3.13578 1.06582 2.29699 -0.93139 -3.09103 1.10459 -1.03253 -0.10990 3.01472 1.14253 -0.99761 -3.06939 0.93118 -2.30152 1.02200 -1.11402 3.08241 0.00028 3.14038 0.01008 -3.11495 0.00654 -3.13807 -0.01950 3.10452 3.13014 -0.02902 3.14067 0.01246 -0.00863 -3.13684 3.13521 -0.02405 0.00173 3.12565 -2.00537 2.11787 0.11106 1.15267 -1.00728 -3.01409 -2.43420 0.74710 -0.27072 2.91058 1.77081 -1.33107 0.00170 -3.13904 3.12930 -0.01144 0.00267 3.14128 -3.12507 0.01355 -3.09916 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0.00002 -0.00003 0.00001 -0.00003 0.00003 0.00000 0.00001 0.00000 -0.00002 0.00002 -0.00002 0.00000 0.00004 -0.00001 -0.00003 0.00002 -0.00004 0.00002 0.00004 -0.00001 -0.00003 0.00002 0.00001 -0.00003 0.00003 -0.00001 -0.00001 -0.00004 0.00004 0.00001 -0.00001 0.00004 0.00006 0.00005 -0.00011 -0.00001 0.00000 -0.00005 0.00000 0.00003 0.00008 -0.00005 0.00002 0.00003 0.00003 -0.00007 -0.00001 0.00001 -0.00002 -0.00005 0.00004 -0.00004 0.00004 0.00003 -0.00029 -0.00019 0.00043 0.00036 0.00032 0.00069 0.00065 0.00100 0.00099 0.00109 0.00055 0.00031 -0.00017 -0.00012 -0.00016 -0.00034 -0.00025 0.00030 0.00040 0.00036 -0.00019 0.00005 -0.00019 0.00022 -0.00010 0.00006 0.00033 -0.00011 0.00035 -0.00009 -0.00014 -0.00019 -0.00016 -0.00021 0.00012 0.00010 0.00014 0.00012 -0.00073 -0.00080 -0.00069 -0.00032 -0.00039 -0.00028 0.00081 0.00088 0.00087 0.00094 0.00083 0.00091 0.00009 0.00000 0.00014 0.00005 -0.00007 0.00008 -0.00012 0.00003 -0.00002 0.00004 -0.00009 -0.00003 -0.00013 0.00003 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-0.00011 -0.00001 -0.00001 0.00002 -0.00006 0.00005 0.00001 -0.00003 0.00007 -0.00002 0.00001 -0.00002 0.00001 0.00007 -0.00008 0.00001 -0.00001 0.00005 -0.00004 -0.00003 0.00006 -0.00003 0.00005 -0.00001 -0.00004 0.00014 -0.00010 -0.00004 -0.00002 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00002 0.00001 -0.00002 -0.00011 -0.00012 -0.00002 0.00013 0.00009 0.00004 0.00002 0.00000 0.00001 0.00001 -0.00003 -0.00001 -0.00009 -0.00006 -0.00007 0.00008 0.00004 0.00009 -0.00053 -0.00065 0.00036 0.00035 0.00037 0.00081 0.00103 0.00139 0.00137 0.00142 0.00065 0.00043 -0.00034 -0.00037 -0.00036 -0.00052 -0.00044 0.00045 0.00046 0.00042 -0.00025 0.00017 -0.00016 0.00020 -0.00012 0.00002 0.00034 -0.00004 0.00041 0.00002 -0.00022 -0.00024 -0.00028 -0.00030 0.00007 -0.00007 0.00013 0.00000 -0.00121 -0.00140 -0.00114 -0.00085 -0.00104 -0.00078 0.00138 0.00138 0.00156 0.00156 0.00146 0.00145 0.00020 0.00023 0.00022 0.00025 -0.00001 0.00010 -0.00004 0.00008 -0.00010 -0.00014 -0.00010 -0.00014 0.00010 0.00016 0.00010 0.00015 -0.00003 0.00010 0.00011 0.00024 0.00025 0.00004 0.00023 0.00001 0.00021 0.00007 0.00009 -0.00004 -0.00030 -0.00007 -0.00042 -0.00019 -0.00084 -0.00041 -0.00071 -0.00028 -0.00024 -0.00002 -0.00020 0.00003 0.00003 -0.00002 -0.00003 -0.00007 0.00043 0.00035 0.00021 0.00014 -0.00023 -0.00014 -0.00018 -0.00010 2.64362 2.77499 2.64238 2.79809 2.66259 2.76690 2.65707 2.79031 2.63453 1.88274 2.37955 2.54818 2.61724 2.73925 2.73362 2.69829 2.87998 2.89201 2.09464 2.08878 2.70133 2.69602 2.67995 2.67201 2.64512 2.06354 2.63520 2.06834 2.64701 2.06771 2.74290 2.82223 2.67498 2.07135 2.66578 2.06916 2.70111 2.66686 2.06855 2.09113 2.07779 2.09127 2.07892 2.08038 2.09134 2.09436 2.09165 2.07876 2.09372 2.08255 2.08014 2.05108 2.07481 2.05216 2.06022 1.88129 2.07269 2.06100 2.14763 2.07453 2.13746 2.01854 2.12706 2.01100 1.91394 1.84445 1.90725 1.91442 1.86688 2.08100 2.06311 2.13899 2.09646 2.11414 2.07192 2.11260 2.07267 2.09778 2.12148 2.10203 2.05968 2.07933 2.12022 2.08363 2.16557 2.01947 2.09802 2.04435 2.15707 2.07859 2.15261 2.07359 2.05698 2.11742 2.07400 2.09127 2.09853 2.09084 2.09382 2.16225 2.03367 2.08714 2.11942 2.11668 2.04703 2.16971 2.03860 2.07139 2.12393 1.99042 2.16883 1.94031 1.83311 1.93338 1.92080 1.91682 1.91799 1.82445 1.93892 1.92183 1.93471 1.91737 1.92439 1.94771 1.94039 1.83501 1.91183 1.91190 1.91556 1.92693 1.93983 1.82902 1.92030 1.91463 1.93136 0.01535 -3.10912 -1.07021 3.13612 1.06619 2.29780 -0.93036 -3.08964 1.10596 -1.03111 -0.10924 3.01515 1.14220 -0.99798 -3.06975 0.93066 -2.30196 1.02245 -1.11357 3.08283 0.00003 3.14054 0.00992 -3.11476 0.00642 -3.13805 -0.01916 3.10448 3.13054 -0.02900 3.14045 0.01222 -0.00891 -3.13714 3.13528 -0.02412 0.00186 3.12565 -2.00658 2.11647 0.10992 1.15182 -1.00832 -3.01487 -2.43282 0.74848 -0.26915 2.91215 1.77227 -1.32962 0.00190 -3.13881 3.12952 -0.01119 0.00265 3.14138 -3.12511 0.01362 -3.09926 0.00821 0.00358 3.11105 3.12101 -0.02129 0.01858 -3.12372 -3.11169 0.01204 0.04796 -3.11149 3.07094 0.01186 -0.07151 -3.13059 -0.01268 3.13176 3.13171 -0.00703 0.05284 3.10627 -3.07233 -0.01891 0.00596 -3.13675 -3.13835 0.00212 3.09403 -0.02987 -0.01311 -3.13701 -0.01445 3.13981 3.12785 -0.00107 -0.04261 -3.09159 3.08256 0.03359 -3.06780 -0.01190 0.06161 3.11751 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000055 0.000012 0.007121 0.001560 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.474429e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 2 2 3 3 4 4 5 5 6 7 7 8 8 8 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 18 19 19 20 20 21 22 22 25 25 25 26 26 26 27 27 27 28 28 28 16 25 17 26 21 27 23 28 24 49 24 9 18 9 11 13 10 12 29 30 14 15 19 20 16 31 17 32 18 33 17 24 21 34 22 35 23 23 36 37 38 39 40 41 42 43 44 45 46 47 48 1.399 1.4685 1.3983 1.4806 1.409 1.4642 1.4061 1.4764 1.3941 0.9963 1.2592 1.3484 1.385 1.4496 1.4465 1.4279 1.524 1.5304 1.1084 1.1053 1.4295 1.4267 1.4182 1.4139 1.3997 1.092 1.3944 1.0945 1.4007 1.0942 1.4516 1.4935 1.4155 1.0961 1.4107 1.095 1.4294 1.4112 1.0946 1.1066 1.0995 1.1067 1.1001 1.1009 1.1067 1.1083 1.1069 1.1 1.108 1.1021 1.1008 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 16 17 21 23 24 9 9 9 11 7 7 8 9 9 9 12 12 29 8 8 14 10 10 19 8 8 16 11 11 17 11 11 18 1 1 13 2 2 14 7 7 15 12 12 21 12 12 22 3 3 19 20 20 23 4 4 21 5 5 6 1 1 1 37 37 38 2 2 2 40 40 41 3 3 3 43 43 44 4 4 4 46 46 47 1 2 3 4 5 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 25 26 27 28 49 18 11 13 13 8 10 10 12 29 30 29 30 30 14 15 15 19 20 20 16 31 31 17 32 32 18 33 33 13 17 17 14 16 16 15 24 24 21 34 34 22 35 35 19 23 23 23 36 36 21 22 22 6 18 18 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48 117.5198 118.8797 117.5746 118.0375 107.7881 118.7543 118.0864 123.0462 118.8658 122.469 115.6671 121.8569 115.2116 109.6595 105.6904 109.2758 109.6836 106.9723 119.2326 118.2076 122.555 120.111 121.1367 118.7142 121.0405 118.7552 120.1966 121.5498 120.4334 118.0168 119.1376 121.4798 119.3823 124.0812 115.7041 120.2074 117.1343 123.587 119.0956 123.3349 118.8091 117.8558 121.315 118.8364 119.8199 120.2373 119.7936 119.969 123.8896 116.5172 119.5861 121.4309 121.2771 117.2882 124.3072 116.8089 118.684 121.6934 114.0422 124.2643 111.1725 105.0296 110.7742 110.0525 109.8248 109.8939 104.5392 111.0993 110.1142 110.8434 109.8524 110.2573 111.5945 111.1762 105.1375 109.539 109.546 109.7543 110.4102 111.1479 104.7993 110.0205 109.6978 110.6539 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 25 25 16 16 16 26 26 17 17 17 27 27 21 21 21 28 28 23 23 23 49 49 18 18 9 9 11 11 13 13 9 9 13 13 9 9 11 11 7 7 7 8 8 8 9 9 29 29 30 30 8 8 15 15 8 8 14 14 10 10 20 20 10 10 19 19 8 8 31 31 11 11 32 32 11 11 33 33 1 1 13 13 7 7 15 15 12 12 34 34 12 12 35 35 3 3 19 19 20 20 36 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 16 16 25 25 25 17 17 26 26 26 21 21 27 27 27 23 23 28 28 28 24 24 9 9 18 18 9 9 9 9 11 11 11 11 13 13 13 13 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 14 15 15 15 15 19 19 19 19 20 20 20 20 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 24 24 24 24 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 13 17 37 38 39 14 16 40 41 42 19 23 43 44 45 21 22 46 47 48 6 18 8 10 15 24 7 10 7 10 14 15 14 15 16 31 16 31 12 29 30 12 29 30 19 20 19 20 19 20 17 32 17 32 18 33 18 33 21 34 21 34 22 35 22 35 1 17 1 17 2 16 2 16 7 24 7 24 2 14 2 14 5 6 5 6 3 23 3 23 23 36 23 36 4 22 4 22 4 21 4 0.9094 -178.1023 -61.3389 179.6668 61.0671 131.6079 -53.3648 -177.1032 63.2882 -59.1597 -6.2966 172.7309 65.4624 -57.1588 -175.8633 53.3526 -131.8676 58.5562 -63.8289 176.6089 0.0162 179.9303 0.5778 -178.4737 0.3745 -179.7981 -1.1175 177.876 179.3436 -1.6629 179.9469 0.7139 -0.4945 -179.7275 179.6344 -1.3779 0.099 179.0867 -114.899 121.3448 6.363 66.0431 -57.713 -172.6949 -139.4693 42.8059 -15.511 166.7642 101.4602 -76.2646 0.0976 -179.8536 179.2957 -0.6556 0.1528 179.982 -179.0531 0.7762 -177.5686 0.4784 0.2109 178.258 178.8149 -1.2285 1.0591 -178.9844 -178.2855 0.6841 2.7413 -178.2891 175.9372 0.6773 -4.1104 -179.3703 -0.7386 179.4325 179.4286 -0.4004 3.0449 177.9802 -176.008 -1.0727 0.3893 -179.6991 -179.7738 0.1378 177.2886 -1.7107 -0.7395 -179.7388 -0.8294 179.8992 179.2142 -0.0572 -2.466 -177.1549 176.6056 1.9167 -175.7591 -0.6735 3.5403 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 0 0 362.2277999999997 AuxInfo=1/0/N:28,27,26,25,20,22,10,19,15,14,13,12,11,8,9,18,23,21,17,16,24,7,5,6,4,3,2,1/CRV:5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2,24.1/rA:49OOOOOO1N2C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7s8;s9;s8;s10;s8;s11;s11;s1s13;s2s14s16;s7s15;s12;s12;s3s19;s20;s4s21s22;s5s6s18;s1;s2;s3;s4;s10;s10;s13;s14;s15;s19;s20;s22;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.775260 0.000000 6.739040 8.935788 0.000000 8.147761 9.731231 2.779628 0.000000 8.504036 8.318510 9.145827 8.703252 0.000000 8.447683 7.619392 9.901561 9.165850 2.273051 0.000000 6.071315 6.390371 6.864778 6.844634 2.637800 3.493258 0.000000 3.667087 4.163459 6.374894 6.949401 4.860722 5.031929 2.432049 0.000000 4.838986 5.558866 5.986042 6.392657 3.963418 4.643016 1.352171 1.396351 0.000000 5.141918 6.497001 4.881249 5.643070 4.797498 5.871685 2.393882 2.520658 1.495835 0.000000 4.172061 3.669578 7.625711 7.917165 4.691871 4.305529 2.815588 1.410173 2.399166 3.790732 0.000000 5.557058 7.073090 3.638546 4.129395 5.562725 6.446221 3.244347 3.369692 2.520862 1.513682 4.591971 0.000000 2.381229 3.662372 5.881507 6.912285 6.221816 6.418881 3.715373 1.404677 2.458049 2.932483 2.435484 3.584647 0.000000 3.664292 2.381632 8.321118 8.733155 5.964252 5.274022 4.219871 2.426666 3.684669 4.946810 1.404468 5.667284 2.792095 0.000000 5.571571 4.833586 8.355376 8.296784 3.573107 2.929289 2.418729 2.420424 2.732011 4.226078 1.399833 5.030066 3.705888 2.452010 0.000000 1.362391 2.392030 6.769922 7.837916 7.217985 7.091759 4.860080 2.428046 3.722345 4.327135 2.809698 4.890476 1.394688 2.416892 4.209299 0.000000 2.392211 1.362608 7.944516 8.697320 7.108344 6.603797 5.060963 2.800895 4.196528 5.161223 2.432157 5.790171 2.414701 1.395859 3.723175 1.392963 0.000000 6.330785 6.046809 7.973747 7.774326 2.341485 2.392476 1.350027 2.743393 2.296722 3.635015 2.394347 4.433155 4.148026 3.697719 1.386471 5.005377 4.825655 0.000000 5.504872 7.455691 2.381287 3.663806 6.927894 7.804726 4.573459 4.237765 3.670006 2.500139 5.551105 1.383794 3.999857 6.437483 6.200649 5.168459 6.277154 5.742233 0.000000 6.426888 7.571612 4.152072 3.655066 5.180008 5.863260 3.207034 3.884554 2.964463 2.499921 4.819463 1.383966 4.401330 5.957982 4.966833 5.624512 6.298958 4.236747 2.416075 0.000000 6.351844 8.291095 1.362406 2.394408 7.825333 8.565802 5.592281 5.339492 4.816974 3.781704 6.553464 2.396492 5.085307 7.377981 7.158742 6.119280 7.190149 6.696754 1.394712 2.789706 0.000000 7.165709 8.395500 3.664083 2.381051 6.330307 6.843772 4.543383 5.063740 4.303780 3.781584 5.946472 2.396629 5.406790 6.963558 6.121205 6.509066 7.209204 5.461088 2.789770 1.394712 2.416075 0.000000 7.132132 8.728709 2.394378 1.362162 7.568073 8.144673 5.580076 5.687865 5.072525 4.280958 6.724659 2.767276 5.698911 7.613120 7.124511 6.728507 7.614656 6.578175 2.415897 2.415884 1.394899 1.394940 0.000000 7.770903 7.293932 9.018878 8.515013 1.361896 1.236161 2.372628 4.195790 3.607034 4.762592 3.732959 5.461594 5.600215 4.912797 2.461360 6.435049 6.148166 1.452981 6.829737 5.025805 7.692087 6.146689 7.398477 0.000000 1.426231 4.199767 5.756756 7.547788 8.858968 9.103577 6.305995 4.100906 4.972578 4.845953 4.978988 5.117213 2.696814 4.793672 6.335040 2.378166 3.672641 6.843398 4.753574 6.170090 5.570935 6.819754 6.556760 8.294570 0.000000 3.400175 1.426196 9.085960 9.671286 9.087691 8.158261 7.140528 4.975985 6.335057 7.247504 4.468743 7.567391 4.464761 3.218385 5.549212 3.230592 2.378351 6.766698 7.872560 7.916351 8.502785 8.543357 8.820566 7.964689 4.746483 0.000000 6.316932 8.782737 1.426237 4.204078 9.599928 10.470839 7.216827 6.454973 6.181692 4.985465 7.785115 4.080541 5.739111 8.390634 8.656753 6.551545 7.849274 8.357227 2.696868 4.958628 2.378173 4.792785 3.674781 9.506186 5.131635 9.053212 0.000000 8.069298 9.518591 3.404434 1.426309 9.434200 9.586712 7.488879 7.280272 6.966077 6.418169 8.121865 4.943385 7.136555 8.751106 8.585498 7.850814 8.627336 8.260674 4.466527 4.455821 3.233089 3.218310 2.378157 9.057170 7.569886 9.254127 4.751201 0.000000 4.631414 6.306665 4.875325 6.147776 5.622093 6.716088 3.250401 2.737230 2.160349 1.095517 4.100211 2.181263 2.690045 5.067150 4.774254 4.020140 5.035554 4.385916 2.617549 3.422427 4.008743 4.575111 4.807339 5.593424 4.161311 7.152718 4.663105 6.886051 0.000000 6.146895 7.425613 5.390991 6.044373 4.391389 5.852825 2.464542 3.360773 2.115507 1.100407 4.484092 2.106869 3.930320 5.736836 4.654698 5.314909 6.079184 3.793663 3.085240 2.847864 4.293049 4.125781 4.709853 4.668669 5.818363 8.242516 5.504311 6.989955 1.721542 0.000000 2.635468 4.548199 5.022975 6.378088 6.625910 7.096028 4.037154 2.143775 2.686289 2.558043 3.406117 3.071831 1.080842 3.872737 4.562038 2.160845 3.400773 4.755912 3.196579 4.136877 4.339106 5.071849 5.155635 6.176933 2.338439 5.282138 4.748548 6.703416 2.057959 3.571198 0.000000 4.538361 2.607846 9.327966 9.575654 6.225962 5.195134 4.869330 3.417365 4.562620 5.913066 2.166285 6.628667 3.880493 1.088486 2.702970 3.397709 2.149275 4.078895 7.459476 6.791320 8.358310 7.767867 8.497609 5.069723 5.766334 3.279520 9.446818 9.532712 6.094638 6.637419 4.961177 0.000000 6.211647 4.987729 9.358867 9.171203 3.935247 2.714761 3.392209 3.413587 3.818198 5.311378 2.165701 6.080979 4.595988 2.708687 1.086651 4.865790 4.098050 2.156405 7.251421 5.922062 8.161182 7.006624 8.053588 2.694078 7.124682 5.624908 9.688279 9.378266 5.847561 5.706804 5.526984 2.503545 0.000000 5.107278 7.314846 2.675992 4.574881 7.379469 8.349998 4.966389 4.326289 3.905720 2.646226 5.715324 2.114602 3.835863 6.504486 6.506338 4.947296 6.183766 6.141600 1.083991 3.374389 2.187202 3.872402 3.419657 7.314183 4.169738 7.842392 2.381481 5.314226 2.298331 3.229405 2.854500 7.571553 7.572585 0.000000 6.811144 7.595139 5.235563 4.509924 4.217500 4.855554 2.551499 3.794473 2.760339 2.739812 4.486253 2.171350 4.628753 5.726428 4.341797 5.834576 6.301546 3.452406 3.411139 1.084085 3.873169 2.130959 3.384422 4.055330 6.743359 7.980442 6.019345 5.247600 3.804468 2.907062 4.581543 6.448394 5.230224 4.278974 0.000000 7.986185 8.972890 4.548935 2.625878 6.411232 6.744484 4.969153 5.729001 4.966389 4.649054 6.427585 3.381046 6.212364 7.445331 6.422842 7.258351 7.815501 5.722719 3.876521 2.150549 3.403448 1.086777 2.158730 6.201917 7.749962 9.029131 5.773292 3.299830 5.531479 4.909763 5.997656 8.146242 7.203764 4.958944 2.441279 0.000000 2.095351 4.699786 4.767277 6.501053 8.696956 8.945835 6.075263 4.034586 4.746098 4.479478 5.030973 4.443344 2.714180 5.017916 6.324406 2.724124 4.037884 6.710155 3.945126 5.433052 4.605948 5.930343 5.569256 8.140508 1.095585 5.043391 4.271135 6.489380 3.929331 5.497271 2.168276 6.024015 7.170566 3.480740 6.109274 6.859325 0.000000 2.036493 4.677373 6.217596 8.167341 9.950817 10.166266 7.400924 5.181500 6.066117 5.882337 5.992525 6.076663 3.777044 5.666821 7.367950 3.272207 4.428083 7.924867 5.556857 7.136658 6.242618 7.682687 7.282998 9.377236 1.095097 5.087645 5.458406 8.095224 5.149134 6.832706 3.416579 6.571534 8.112945 4.909370 7.765218 8.616220 1.757450 0.000000 2.095564 4.700037 5.865054 7.813276 8.558156 9.042724 6.069465 4.029465 4.740209 4.473429 5.026889 4.973818 2.709051 5.015228 6.320022 2.721700 4.036220 6.704985 4.644152 6.165140 5.645445 6.950686 6.726275 8.135160 1.095512 5.484228 5.105256 8.024738 3.615190 5.326397 2.174327 6.021568 7.166043 3.898524 6.713949 7.934225 1.822543 1.757569 0.000000 4.090986 2.051087 10.022938 10.675189 10.044190 9.050101 8.168639 5.994328 7.370205 8.276659 5.442785 8.627405 5.438067 4.120305 6.481941 4.130475 3.282422 7.746177 8.885966 9.004578 9.506791 9.617759 9.856395 8.908232 5.422681 1.093351 9.926776 10.202850 8.123809 9.264292 6.224889 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5.7461 -180.0291 -154.4345 -148.9572 11.9361 -5.5223 3.2219 -18.8889 6.7058 12.1831 11.9361 -5.5223 3.2219 -101.5276 -50.8321 11.2273 33.4905 48.1573 6.4639 31.1690 39.8408 -24.7401 -67.4833 -9741.6034 -4952.1707 -1414.6197 252.7216 -49.1402 206.9647 213.0676 61.4867 20.5431 -2541.3652 -1514.9752 -1141.7885 162.0705 5.9900 -89.3999 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 0 0 0 0 0 0 0 0 0 0 362.2277999999997 AuxInfo=1/0/N:28,27,26,25,20,22,10,19,15,14,13,12,11,8,9,18,23,21,17,16,24,7,5,6,4,3,2,1/CRV:5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2,24.1/rA:49OOOOOO1N2C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7s8;s9;s8;s10;s8;s11;s11;s1s13;s2s14s16;s7s15;s12;s12;s3s19;s20;s4s21s22;s5s6s18;s1;s2;s3;s4;s10;s10;s13;s14;s15;s19;s20;s22;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.834209 0.000000 6.438740 8.949613 0.000000 7.230486 9.218651 2.853143 0.000000 8.779336 8.540295 9.645153 9.431093 0.000000 8.532155 7.552687 10.815474 10.478399 2.318125 0.000000 6.200583 6.485939 7.296510 7.420095 2.729520 3.649284 0.000000 3.768169 4.261812 6.501037 6.861503 5.021308 5.100189 2.453164 0.000000 5.000135 5.709046 6.232354 6.600677 4.077709 4.782155 1.348404 1.449555 0.000000 5.346558 6.690796 5.046945 5.789813 4.917102 6.079114 2.433284 2.599162 1.523980 0.000000 4.244630 3.712982 7.868052 7.980083 4.860797 4.289322 2.857908 1.446499 2.483527 3.901205 0.000000 5.271856 6.947163 3.781582 4.260577 5.916877 7.054091 3.525402 3.270753 2.579076 1.530410 4.611789 0.000000 2.472010 3.769933 5.769070 6.410072 6.415108 6.502513 3.763594 1.427889 2.529322 3.034343 2.474964 3.289185 0.000000 3.692073 2.382922 8.470232 8.575196 6.167060 5.230605 4.287007 2.481037 3.791386 5.079313 1.429523 5.613870 2.833965 0.000000 5.671238 4.886578 8.759011 8.688958 3.699246 2.863724 2.452019 2.465481 2.803421 4.325389 1.426666 5.201866 3.766381 2.504756 0.000000 1.398965 2.511565 6.575444 7.144875 7.426569 7.134215 4.914699 2.461544 3.804360 4.433892 2.848750 4.582940 1.399706 2.453567 4.274816 0.000000 2.413628 1.398309 7.932650 8.222104 7.324422 6.583046 5.136497 2.866514 4.315059 5.312281 2.464558 5.624316 2.471972 1.394443 3.779193 1.451552 0.000000 6.462103 6.126775 8.469956 8.402860 2.422919 2.435880 1.384983 2.792880 2.352260 3.721541 2.437925 4.725302 4.220734 3.765520 1.400732 5.081359 4.901940 0.000000 5.307747 7.452678 2.492608 3.774829 7.262884 8.423237 4.843757 4.253933 3.786248 2.555608 5.667695 1.418196 3.833155 6.493735 6.435324 4.973685 6.231822 6.053860 0.000000 5.774551 7.153199 4.240214 3.710879 5.807867 6.864181 3.720549 3.673412 3.064212 2.564991 4.764936 1.413932 3.869455 5.742386 5.208866 5.017893 5.865233 4.734939 2.436652 0.000000 5.845101 8.109758 1.408998 2.507129 8.315054 9.456733 5.989844 5.319262 4.974572 3.866556 6.664013 2.470151 4.769486 7.368324 7.470908 5.717356 6.988537 7.143029 1.415501 2.833374 0.000000 6.243279 7.804878 3.704668 2.399674 7.070891 8.083608 5.108929 4.841892 4.430319 3.859372 5.888997 2.449110 4.771007 6.686716 6.421843 5.726269 6.633475 6.047791 2.805892 1.410684 2.443540 0.000000 6.284417 8.263540 2.413849 1.406084 8.238192 9.307471 6.105678 5.565865 5.240588 4.388805 6.756321 2.858723 5.175033 7.447368 7.463264 6.054200 7.163157 7.142720 2.458575 2.461253 1.429356 1.411202 0.000000 7.929780 7.365773 9.690904 9.462310 1.394129 1.259187 2.478328 4.286305 3.712763 4.906861 3.793272 5.912552 5.714123 4.984037 2.479391 6.540119 6.233362 1.493460 7.279555 5.794009 8.341313 7.067880 8.252408 0.000000 1.468454 4.301393 5.296966 6.506457 9.244380 9.338218 6.544432 4.292829 5.228536 5.144567 5.146733 4.862479 2.865458 4.903588 6.536171 2.451913 3.760245 7.085405 4.520753 5.546191 4.940936 5.868321 5.602784 8.578803 0.000000 2.912682 1.480556 8.914246 9.017439 9.646456 8.719795 7.504023 5.199566 6.628329 7.458160 4.839201 7.429904 4.469550 3.593923 6.050928 3.126864 2.479331 7.242143 7.777236 7.515486 8.195314 7.915401 8.246669 8.507032 4.266932 0.000000 6.633348 9.278127 1.464187 4.309082 10.024937 11.256378 7.637218 6.831978 6.538259 5.235125 8.252242 4.296219 6.040991 8.858581 9.171358 6.853912 8.276354 8.863350 2.881868 5.122276 2.457456 4.895444 3.746836 10.102201 5.349930 9.346121 0.000000 7.115160 9.274081 2.928323 1.476448 10.626973 11.519793 8.438712 7.507737 7.474452 6.695186 8.613834 5.189057 6.802812 9.007715 9.492902 7.309943 8.438586 9.374952 4.466504 4.826721 3.114270 3.600606 2.471564 10.539672 6.271552 8.871726 4.305053 0.000000 5.073880 6.642702 5.006660 6.261442 5.645612 6.719887 3.168826 2.884179 2.165111 1.108417 4.228504 2.165806 2.989709 5.263489 4.817469 4.319699 5.324508 4.361782 2.631856 3.453694 4.043314 4.609001 4.866164 5.586166 4.728240 7.440410 4.899776 7.001737 0.000000 6.441378 7.664093 5.546906 6.216880 4.417651 5.950710 2.415002 3.456154 2.110778 1.105331 4.588966 2.168748 4.095525 5.885146 4.706574 5.490265 6.274297 3.797633 3.151123 2.981067 4.394273 4.267594 4.860656 4.710870 6.228113 8.490591 5.690323 7.267903 1.779219 0.000000 2.741763 4.669564 4.761083 5.717443 6.826534 7.230820 4.099251 2.175194 2.755871 2.662068 3.460756 2.659337 1.091979 3.925816 4.637268 2.165437 3.465496 4.845374 2.888800 3.494532 3.845994 4.294187 4.458095 6.317731 2.533140 5.193410 4.957417 6.078660 2.453272 3.763217 0.000000 4.551384 2.562662 9.534717 9.508632 6.435911 5.112854 4.948021 3.479124 4.677136 6.052406 2.196946 6.626532 3.928286 1.094512 2.763804 3.439267 2.139221 4.153558 7.559420 6.659404 8.415511 7.588775 8.420430 5.134598 5.859761 3.784733 9.949276 9.944078 6.272788 6.782969 5.020131 0.000000 6.318122 5.043232 9.802681 9.617354 4.035776 2.525663 3.425951 3.473688 3.895945 5.416311 2.205213 6.272389 4.672876 2.780637 1.094187 4.953998 4.168879 2.159456 7.510045 6.192867 8.510848 7.351704 8.437668 2.660833 7.327128 6.235274 10.239635 10.402649 5.893307 5.756390 5.616017 2.590144 0.000000 5.330873 7.611528 2.754944 4.677009 7.612641 8.793881 5.161988 4.508298 4.065199 2.738901 5.954519 2.170768 3.987997 6.750327 6.765202 5.100290 6.422852 6.395920 1.096110 3.425897 2.179035 3.901848 3.452905 7.639459 4.407075 8.011146 2.547912 5.200177 2.363368 3.299052 2.958699 7.834228 7.849546 0.000000 6.128697 7.079368 5.334477 4.573609 4.935691 5.929120 3.112123 3.493858 2.799002 2.772871 4.333711 2.176383 4.052574 5.408653 4.526465 5.175369 5.775758 3.969227 3.432128 1.094953 3.928188 2.175348 3.448050 4.901122 6.141342 7.546963 6.193071 5.730365 3.819408 3.027980 3.955527 6.217558 5.444526 4.333028 0.000000 6.899745 8.220613 4.557794 2.563702 7.320344 8.241033 5.628788 5.480883 5.117483 4.751373 6.345488 3.448862 5.510094 7.092705 6.768903 6.355949 7.110734 6.416630 3.900208 2.188976 3.422436 1.094620 2.146182 7.311516 6.650807 8.246803 5.847062 3.783401 5.588999 5.086434 5.173985 7.900826 7.604909 4.996141 2.525984 0.000000 2.134167 4.839035 4.383727 5.409131 9.012693 9.264659 6.308897 4.214523 4.985394 4.754155 5.208538 4.174053 2.848467 5.146361 6.539254 2.774674 4.136327 6.958538 3.756428 4.729892 3.982840 4.884939 4.549925 8.438320 1.106578 4.714198 4.659732 5.187202 4.500209 5.825298 2.303174 6.146704 7.392766 3.838634 5.417581 5.653788 0.000000 2.050037 4.709557 5.755476 7.026972 10.334697 10.364843 7.640502 5.360770 6.327475 6.213577 6.126227 5.860271 3.936506 5.724704 7.536226 3.325908 4.463035 8.149656 5.377630 6.509090 5.621543 6.687593 6.281865 9.641774 1.099508 4.410169 5.745570 6.570157 5.756965 7.287605 3.626895 6.600679 8.273250 5.219289 7.145556 7.429133 1.807704 0.000000 2.129277 4.778056 5.257933 6.842878 8.992259 9.226979 6.291350 4.197514 4.973871 4.749495 5.171773 4.689836 2.851644 5.106331 6.499452 2.766710 4.109496 6.929229 4.287633 5.618681 4.934870 6.105225 5.818047 8.408148 1.106655 5.018746 5.046703 6.724047 4.127000 5.779923 2.357524 6.099295 7.345313 3.928076 6.233359 6.999119 1.811032 1.806015 0.000000 3.833570 2.054289 9.951403 10.070945 10.463088 9.366913 8.427924 6.164483 7.607579 8.485775 5.672794 8.513022 5.485831 4.327595 6.801486 4.121808 3.339545 8.064720 8.852452 8.606734 9.272217 9.006477 9.331298 9.264053 5.153486 1.100121 10.345100 9.869895 8.432436 9.507072 6.225904 4.293735 6.852498 9.048190 8.609469 9.313035 5.692394 5.152868 5.867112 0.000000 2.248865 2.139514 8.226782 8.535302 10.021918 9.317309 7.687819 5.278667 6.664931 7.286841 5.213389 7.148217 4.288040 4.132523 6.539909 2.936415 2.817317 7.618273 7.301074 7.342187 7.644971 7.653055 7.801783 8.973058 3.428647 1.100894 8.593688 8.263282 7.169193 8.363630 4.813932 4.548213 6.877592 7.469654 7.533152 8.066879 3.934878 3.406684 4.260114 1.812209 0.000000 3.407714 2.131615 8.818619 8.575338 9.451985 8.514899 7.400389 5.220920 6.591016 7.454541 4.821818 7.291104 4.613623 3.665431 5.945288 3.429843 2.776379 7.107611 7.720461 7.169637 8.029189 7.467739 7.890648 8.322576 4.678667 1.106698 9.416142 8.467668 7.593007 8.461571 5.342447 3.815626 6.104941 8.101623 7.136552 7.666151 4.882284 4.901216 5.524475 1.806093 1.811195 0.000000 5.785053 8.491678 2.136963 4.892320 9.920071 10.988783 7.402333 6.329812 6.209927 5.016842 7.726075 4.258752 5.402528 8.225826 8.742910 6.107021 7.552033 8.561554 2.888136 5.238842 2.815127 5.193563 4.171924 9.875366 4.446755 8.580837 1.108292 4.786951 4.513902 5.619344 4.318562 9.316266 9.792621 2.322985 6.272477 6.196189 3.901480 4.807907 4.056477 9.544442 7.791361 8.753618 0.000000 7.185643 9.722009 2.130691 4.745865 9.587331 10.994041 7.348193 6.870028 6.363186 4.935830 8.314840 4.165800 6.264244 9.068405 9.105599 7.236647 8.627293 8.646677 2.850257 5.094503 2.749277 5.042428 4.054292 9.796494 5.979858 9.937422 1.106855 5.026883 4.585205 5.197053 5.190766 10.158121 10.193862 2.371468 6.111319 6.025627 5.345732 6.492282 5.535388 10.953373 9.250692 10.018441 1.809416 0.000000 7.393251 10.113777 2.048193 4.723937 11.106601 12.350937 8.734858 7.887682 7.633379 6.334390 9.296158 5.365544 7.032025 9.842502 10.246582 7.749852 9.184873 9.958398 3.954566 6.105860 3.333250 5.724502 4.455947 11.197308 6.036711 10.079397 1.100025 4.470777 5.983243 6.767289 5.952330 10.930100 11.308869 3.641815 7.190064 6.595605 5.368370 6.267143 5.780587 11.047626 9.262047 10.156274 1.803921 1.805056 0.000000 6.346302 8.416083 3.412045 2.132705 10.534037 11.212379 8.260446 7.072886 7.242511 6.648240 8.082654 5.196019 6.280608 8.328176 9.042910 6.613117 7.679113 9.081358 4.590736 4.804776 3.405074 3.668954 2.764661 10.302765 5.610736 7.912696 4.725464 1.107958 6.945907 7.350550 5.659596 9.228257 9.901993 5.333803 5.643737 3.821235 4.538217 5.856887 6.210493 8.884266 7.306677 7.481910 4.970199 5.537499 4.980167 0.000000 7.118332 9.503142 2.265607 2.137400 10.988771 11.960838 8.698889 7.711067 7.658249 6.731498 8.913998 5.281667 6.901596 9.314284 9.854313 7.426828 8.667803 9.717566 4.299472 5.206255 2.932808 4.142528 2.810257 10.931255 6.087960 9.134791 3.476908 1.102053 6.876292 7.306258 6.057440 10.302029 10.811108 4.833951 6.208565 4.548711 5.057727 6.314733 6.425021 10.124611 8.430154 8.855278 4.003321 4.290982 3.477950 1.810566 0.000000 8.106963 10.179827 3.855634 2.054716 11.410749 12.317399 9.340796 8.498530 8.441513 7.681334 9.555857 6.158450 7.837996 9.936638 10.387968 8.312436 9.386042 10.252189 5.490175 5.665374 4.116606 4.340098 3.340544 11.358278 7.299015 9.699114 5.191073 1.100765 8.040407 8.195179 7.150263 10.836353 11.267802 6.238915 6.496904 4.295766 6.220688 7.539955 7.793072 10.670170 9.110490 9.225861 5.760410 5.878024 5.211032 1.805937 1.811623 0.000000 9.701388 9.302162 10.586820 10.281455 0.996300 2.363231 3.719559 5.961733 5.067849 5.902672 5.680880 6.880801 7.369314 6.919682 4.417170 8.333576 8.139813 3.266491 8.227597 6.710165 9.254000 7.927788 9.128024 1.945474 10.211603 10.426079 10.978656 11.508934 6.621821 5.357919 7.811653 7.073445 4.554332 8.584016 5.799484 8.103647 9.988899 11.298199 9.966544 11.201438 10.859622 10.208926 10.896726 10.515242 12.054695 11.426737 11.900671 12.258634 0.000000 0.1933519 0.1130495 0.0812616 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= 305 305 305 305 305 MxSgAt= 49 MxSgA2= 49. 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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= 22155 NPrTT= 114177 LenC2= 18055 LenP2D= 54813. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 2.47D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 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= 308 308 308 308 308 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1316.75802839209 -1316.79869283976 -0.040664447674 -1317.04089019288 -0.242197353122 -1315.99648306810 1.044407124781 -1317.07347173378 -1.076988665682 -1317.17632939547 -0.102857661683 -1317.17971717814 -0.003387782673 -1317.18009981891 -0.000382640773 -1317.18026424500 -0.000164426087 -1317.18027167190 -0.000007426903 -1317.18061908690 -0.000347414998 -1317.18063414324 -0.000015056336 -1317.18062744557 0.000006697663 -1317.18063478109 -0.000007335515 -1317.18063509611 -0.000000315021 -1317.18063509860 -0.000000002488 -1317.18063509877 -0.000000000166 -1317.18063509884 -0.000000000077 -1317.18063509889 -0.000000000045 -1317.18063510 19 1.313284254348e+03 -8.217984356409e+03 3.017356664356e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 333564 IEndB= 333564 NGot= 939524096 MDV= 939311179 LenX= 939311179 LenY= 939207054 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 3.07710590e-01 2.23006948e+00 -2.06782738e-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 40 41 42 43 44 45 46 47 48 49 8 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.016579367 0.027425449 0.011810623 -0.025860990 0.019150734 -0.015511923 0.031476753 0.008290267 0.017666295 0.037259614 -0.015437433 0.001614236 0.011862657 -0.004834681 -0.023685744 -0.021351591 -0.009154554 0.026280085 0.016724527 0.015491718 -0.012318593 0.001251642 0.011355010 0.000174813 0.021257381 -0.028497872 -0.017361507 0.006233653 -0.009780374 -0.015114982 -0.014258056 0.002073438 0.006845231 -0.026495956 0.003082952 -0.013280745 -0.001642436 -0.000424974 0.000751924 -0.004176088 0.014223191 0.002348954 -0.007936422 -0.009896221 0.006503586 0.037502807 -0.015176899 -0.023530510 -0.021040088 -0.022293084 0.016964346 -0.010208217 0.001668661 0.005706730 -0.005367749 -0.001385542 -0.002204887 0.002386436 -0.015590748 0.014467889 -0.012202993 0.006944500 -0.018601488 -0.003061722 -0.003715070 0.001113242 -0.009313552 -0.005174944 0.006021332 0.000115347 -0.007442369 -0.000600840 0.012399186 0.017588336 -0.006870085 0.003782828 0.008237216 0.014598533 0.012354512 0.014071271 -0.006877533 0.001248558 0.009182103 0.010778988 0.001451449 0.008446345 -0.000078966 -0.004134707 -0.006087429 -0.000537718 0.003827701 0.000872893 -0.001851392 -0.004050585 0.001397697 0.002074220 -0.003460900 -0.002915612 0.002501720 0.002243505 0.004365604 -0.003625360 -0.007614965 -0.002168286 -0.003063529 0.004469041 -0.002102074 0.004847823 0.005918311 -0.007433924 0.000952342 -0.003087939 0.005648269 0.001706542 0.001611857 -0.006991159 -0.005472867 -0.004042710 0.003409169 -0.001682346 0.008466926 0.002548117 0.002725593 0.000223368 -0.006228766 0.007823994 -0.009592821 0.002491396 -0.002414736 -0.005398324 -0.003025881 -0.007032861 0.005652428 0.000943623 0.003120675 -0.007928484 -0.000633900 0.006906122 -0.002313697 0.009368003 -0.000222705 0.005392566 -0.002064740 0.000610418 -0.003992696 -0.009819429 0.005025062 0.037502807 0.011467225 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1317.22633985659 -1317.22634968791 -0.000009831323 -1317.22635045336 -0.000000765443 -1317.22638072110 -0.000030267742 -1317.22638801467 -0.000007293570 -1317.22638499578 0.000003018892 -1317.22638829375 -0.000003297969 -1317.22638842875 -0.000000135001 -1317.22638842942 -0.000000000676 -1317.22638842972 -0.000000000296 -1317.22638842968 0.000000000038 -1317.22638842971 -0.000000000030 -1317.22638843 12 1.311068947358e+03 -8.133692991635e+03 2.976756771993e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 333564 IEndB= 333564 NGot= 939524096 MDV= 939311179 LenX= 939311179 LenY= 939207054 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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0.056326 0.056948 0.061960 0.080348 0.085876 0.091247 0.099892 0.110130 0.115537 0.115900 0.121971 0.126387 0.130099 0.138733 0.143251 0.145395 0.149119 0.151146 0.153612 0.158269 0.160223 0.164936 0.167420 0.168240 0.172407 0.178125 0.180782 0.184286 0.187664 0.191693 0.193537 0.198663 0.204265 0.207823 0.217375 0.221311 0.225776 0.231672 0.234546 0.237179 0.246034 0.251107 0.252903 0.256671 0.258835 0.263972 0.265302 0.275815 0.280342 0.283437 0.293279 0.297162 0.298912 0.303683 0.304891 0.307201 0.311671 0.313566 0.321174 0.323908 0.331061 0.344583 0.345016 0.351278 0.357494 0.361372 0.366925 0.371967 0.372615 0.381000 0.384995 0.391551 0.394620 0.403082 0.406469 0.409852 0.413094 0.415757 0.420708 0.430516 0.437599 0.444757 0.447152 0.450991 0.455363 0.462767 0.465945 0.474225 0.480833 0.486284 0.491151 0.505277 0.520830 0.537643 0.543422 0.552105 0.557467 0.574118 0.579259 0.589654 0.592425 0.600603 0.613979 0.619890 0.627509 0.633815 0.636727 0.647654 0.649495 0.665386 0.684701 0.688935 0.715077 0.719589 0.733371 0.743865 0.760738 0.764311 0.773825 0.776495 0.783520 0.800896 0.809530 0.813135 0.821674 0.832051 0.836910 0.851231 0.854428 0.861271 0.882652 0.892529 0.895399 0.903818 0.913671 0.931505 0.948330 0.958297 0.963814 0.970480 0.982126 1.003511 1.008391 1.011418 1.024373 1.034295 1.036169 1.041968 1.054806 1.057627 1.061482 1.068548 1.081311 1.084605 1.097784 1.108585 1.118770 1.133907 1.148117 1.158624 1.165598 1.169941 1.176793 1.200795 1.208642 1.211993 1.222606 1.230192 1.235829 1.274396 1.341638 1.371055 1.379770 1.400718 1.454663 1.481530 1.520304 1.604837 1.730177 1.739488 1.746933 1.778995 1.788371 22.259793 22.352795 22.434093 22.496325 22.503142 22.507707 22.517854 22.523792 22.550476 22.579633 22.590292 22.594452 22.632948 22.660423 22.685965 22.706132 22.721969 22.730962 22.755380 22.791805 22.796615 31.564008 41.475516 41.537671 41.546450 41.549278 41.549945 41.562787 29.116259 29.116530 29.115885 29.117123 29.117308 29.117313 22.044987 15.956364 15.955356 15.955746 15.955877 15.958107 15.958346 15.956131 15.954390 15.953846 15.958499 15.958603 15.952908 15.952009 15.951769 15.952340 15.955364 15.952778 15.953344 15.954978 15.954208 15.954290 2.501604 2.506357 2.504425 2.582544 2.575443 2.844777 1.814119 1.630341 1.544902 1.617621 1.753316 1.682437 1.727114 1.664780 1.630785 1.622779 1.633187 1.620891 1.777619 1.704689 1.611808 1.609178 1.504208 1.756988 1.616997 1.558880 1.757470 1.577365 1.357206 1.675789 1.626180 1.417600 1.215796 1.719482 1.165519 1.233536 1.488180 1.240315 1.252616 1.326964 1.545736 1.797120 1.350809 1.432807 1.411509 1.293583 1.392764 1.391436 1.285601 1.411180 1.204974 1.443382 1.399115 1.502774 1.705914 1.885013 1.759178 1.802373 1.884488 1.996219 1.614760 1.881903 1.588663 1.951739 1.936457 2.005581 1.931427 2.342568 1.580098 1.905758 1.547039 2.063296 1.836748 1.728370 1.816274 1.489561 1.629371 1.686152 1.916538 1.931068 1.944815 1.952710 1.607799 1.862123 2.035127 1.266159 1.246237 1.472818 1.715404 1.627079 1.337952 1.399730 1.321543 1.602624 1.396259 1.432256 1.645176 1.363718 1.302627 1.500098 1.575985 1.546563 1.664351 1.769603 1.609001 1.419237 1.724414 1.484389 1.185160 1.284624 1.219645 1.511236 2.067696 1.648406 1.369157 1.461805 1.657356 1.463201 1.580441 1.398722 1.744027 1.371798 1.510209 1.461319 1.622568 1.621258 1.465155 1.500386 1.630147 1.525857 1.599176 1.828827 1.563264 1.591437 1.962928 1.619827 1.656814 1.969503 2.083607 1.636711 1.733329 1.835366 2.061522 1.433775 1.944848 1.775448 1.815538 1.879026 2.189728 1.917878 1.826469 1.949879 1.942969 1.754832 1.843049 2.179298 2.142274 1.873015 2.081697 2.120720 2.510669 2.044533 1.904207 1.999849 2.181551 2.101569 1.646754 1.745002 1.684600 1.739425 2.128959 1.814917 2.213913 1.948200 2.360006 2.017700 2.287465 2.259521 2.335928 2.194849 2.154018 2.201820 2.367306 2.496574 2.852236 2.551947 2.390785 2.945285 2.334812 2.310718 2.339925 2.642861 2.464027 2.347859 2.417830 2.403895 2.569215 2.385945 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151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 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H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S 1.13232 0.85937 0.94351 0.90545 1.07538 1.09107 1.26536 0.24999 0.30400 0.44408 1.13231 0.85942 0.94190 0.90553 1.17837 1.10218 1.15064 0.39579 0.26815 0.34317 1.13232 0.85938 0.94247 0.90660 1.16332 1.19824 1.06988 0.37241 0.38162 0.25938 1.13232 0.85942 0.94182 0.90693 1.15331 1.06789 1.20802 0.33991 0.29122 0.38286 1.13239 0.85931 0.95913 0.89035 1.20027 1.00273 1.23423 0.41650 0.21825 0.47740 1.13253 0.85917 0.97509 0.85633 1.04374 1.28194 1.04931 0.24151 0.44222 0.37330 1.15976 0.83023 0.88786 0.76647 0.96254 1.07317 0.88713 0.01304 0.12234 0.26005 1.17431 0.81366 0.74764 0.51199 0.89626 0.90945 0.81011 -0.18718 -0.05399 0.12317 1.17442 0.81382 0.76336 0.40887 0.88769 0.87154 0.78905 -0.02027 0.14817 0.17165 1.17421 0.81408 0.71912 0.71998 0.85626 0.95616 0.88940 0.08349 0.29758 0.16750 1.17433 0.81380 0.75261 0.42660 0.89534 0.92099 0.80083 -0.28877 -0.11465 0.10677 1.17439 0.81394 0.75250 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0.10181 0.15084 0.15741 1.17435 0.81429 0.74879 0.69407 0.73479 0.97118 0.92784 0.08091 0.22355 0.16996 1.17438 0.81432 0.74914 0.69117 0.95286 0.86285 0.81113 0.19071 0.15304 0.11899 1.17435 0.81430 0.74830 0.68633 0.97144 0.93240 0.72925 0.21522 0.18388 0.07708 1.17437 0.81432 0.74829 0.68729 0.93985 0.72823 0.95919 0.19362 0.08660 0.18925 0.51132 0.27199 0.50526 0.22171 0.51377 0.21777 0.50970 0.22021 0.50827 0.20875 0.51590 0.23868 0.51458 0.22985 0.51133 0.23612 0.51034 0.25215 0.51264 0.24074 0.51113 0.26072 0.51375 0.25101 0.50926 0.23130 0.51244 0.27097 0.51265 0.27737 0.51092 0.25728 0.51283 0.24112 0.51297 0.28118 0.50943 0.23434 0.51427 0.25437 0.47515 0.14673 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 40 41 42 43 44 45 46 47 48 49 O O O O O O N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.270527 -0.277474 -0.285610 -0.283696 -0.390575 -0.255156 0.037399 0.254568 -0.008290 -0.677779 0.512171 0.564017 -0.544350 -0.587868 -0.462812 0.213154 0.204070 -0.050917 -0.610154 -0.393865 0.231603 -0.329040 0.169543 0.105760 -0.539719 -0.518592 -0.532552 -0.521020 0.216698 0.273036 0.268452 0.270084 0.282985 0.245418 0.255567 0.252549 0.237510 0.246618 0.228144 0.235234 0.259441 0.216586 0.209981 0.231797 0.246050 0.205851 0.256231 0.231355 0.378123 0.00000 1.38971530e+00 2.66955390e+00 -2.58027755e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.5323 6.7853 -0.6558 7.6778 -177.7449 -152.2518 -151.4116 10.1121 -12.6839 1.9497 -17.2755 8.2176 9.0579 10.1121 -12.6839 1.9497 104.8369 1.1744 3.1337 42.7920 102.3934 -25.3742 28.7275 30.2437 7.9901 -30.5690 -10174.1535 -4783.8859 -1489.1934 -537.5482 -287.4935 -465.2680 -282.2083 -152.3460 -463.0351 -2692.5823 -1665.7902 -1092.0553 -41.5606 -41.7238 -185.1187 0 -1317.2263884 3.514E-9 2.136E-5 -12.8439167,6.1096152,6.7343015,7.5181041,-9.430176,1.449538 C01 [X(C21H21N1O6)] 1.3897153 2.6695539 -0.2580278 @ 0.000010793 -0.000000414 -0.000007587 0.000004417 -0.000020916 -0.000030522 -0.000003485 -0.000014525 -0.000042366 -0.000044138 -0.000028447 -0.000010808 -0.000012773 0.000015465 -0.000009084 -0.000022435 0.000001087 -0.000013727 -0.000001199 -0.000030027 -0.000015431 0.000053879 0.000008975 -0.000022628 -0.000001033 0.000050315 0.000034106 0.000018410 -0.000030883 0.000003579 -0.000068150 0.000033319 0.000041213 0.000015647 0.000046478 -0.000064765 -0.000012711 -0.000029244 -0.000016439 0.000025447 -0.000059225 -0.000020258 0.000005697 -0.000018294 -0.000005803 -0.000025391 0.000021836 0.000017836 -0.000000170 0.000024515 -0.000008519 -0.000005824 0.000035877 -0.000015546 -0.000039252 -0.000035470 0.000015166 0.000023899 -0.000014650 0.000055556 0.000015328 0.000030427 0.000019565 -0.000039686 -0.000012206 -0.000025949 0.000039441 -0.000006271 0.000014791 0.000036287 -0.000023964 0.000033047 -0.000032311 0.000009957 0.000024441 0.000002758 0.000020006 0.000030601 0.000019262 0.000000894 0.000045077 0.000027112 0.000040883 0.000022625 0.000010477 -0.000005201 -0.000012331 -0.000014867 0.000003714 0.000006223 -0.000002969 0.000005361 0.000007101 -0.000003962 0.000011268 0.000000908 -0.000000826 0.000005731 -0.000004885 -0.000001474 -0.000002149 0.000000761 0.000000353 -0.000002051 -0.000004247 0.000002142 -0.000004006 0.000005540 0.000008251 -0.000006142 -0.000003674 0.000002181 -0.000002127 -0.000002961 0.000008307 -0.000002169 -0.000003334 0.000001496 -0.000003198 -0.000004515 0.000006627 0.000001928 -0.000009701 0.000010436 -0.000000558 -0.000008452 -0.000001231 0.000000470 -0.000005997 0.000000027 0.000000528 -0.000005277 -0.000002813 0.000000289 -0.000001647 -0.000001590 -0.000004354 -0.000001196 -0.000008231 -0.000002669 0.000003817 -0.000000588 -0.000001327 -0.000001583 -0.000001565 -0.000008833 -0.000002720 362.2277999999997 AuxInfo=1/0/N:28,27,26,25,20,22,10,19,15,14,13,12,11,8,9,18,23,21,17,16,24,7,5,6,4,3,2,1/CRV:5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2,24.1/rA:49OOOOOO1N2C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7s8;s9;s8;s10;s8;s11;s11;s1s13;s2s14s16;s7s15;s12;s12;s3s19;s20;s4s21s22;s5s6s18;s1;s2;s3;s4;s10;s10;s13;s14;s15;s19;s20;s22;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000045103 EM64L-G09RevD.01 10-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C21H21NO6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 362.2277999999997 0 1 AuxInfo=1/0/N:28,27,26,25,20,22,10,19,15,14,13,12,11,8,9,18,23,21,17,16,24,7,5,6,4,3,2,1/CRV:5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2,24.1/rA:49OOOOOO1N2C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7s8;s9;s8;s10;s8;s11;s11;s1s13;s2s14s16;s7s15;s12;s12;s3s19;s20;s4s21s22;s5s6s18;s1;s2;s3;s4;s10;s10;s13;s14;s15;s19;s20;s22;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23692.inp" -scrdir="/scratch/" chk=000045103-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 000045103 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 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000181 0.000047 0.069984 0.024677 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.263443e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2528.6408400252 322 756 322 101 101 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 49 49 49 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 0 0 0 0 0 0 0 0 0 0 362.2277999999997 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3.712983 7.868053 7.980084 4.860796 4.289321 2.857908 1.446499 2.483527 3.901205 0.000000 5.271856 6.947163 3.781582 4.260577 5.916877 7.054090 3.525402 3.270753 2.579076 1.530411 4.611789 0.000000 2.472010 3.769934 5.769069 6.410071 6.415108 6.502513 3.763594 1.427890 2.529322 3.034343 2.474965 3.289184 0.000000 3.692073 2.382922 8.470232 8.575197 6.167060 5.230605 4.287007 2.481037 3.791386 5.079313 1.429523 5.613871 2.833966 0.000000 5.671238 4.886578 8.759011 8.688958 3.699246 2.863724 2.452019 2.465480 2.803421 4.325390 1.426665 5.201866 3.766381 2.504756 0.000000 1.398964 2.511565 6.575444 7.144875 7.426569 7.134215 4.914699 2.461544 3.804360 4.433891 2.848751 4.582940 1.399706 2.453568 4.274816 0.000000 2.413628 1.398309 7.932650 8.222105 7.324422 6.583046 5.136497 2.866514 4.315059 5.312281 2.464559 5.624316 2.471972 1.394443 3.779193 1.451552 0.000000 6.462103 6.126776 8.469956 8.402860 2.422918 2.435880 1.384982 2.792880 2.352260 3.721541 2.437925 4.725302 4.220734 3.765520 1.400733 5.081360 4.901940 0.000000 5.307747 7.452678 2.492608 3.774829 7.262883 8.423237 4.843757 4.253933 3.786248 2.555608 5.667695 1.418196 3.833155 6.493736 6.435324 4.973685 6.231822 6.053859 0.000000 5.774551 7.153199 4.240214 3.710879 5.807866 6.864181 3.720549 3.673412 3.064212 2.564992 4.764936 1.413932 3.869455 5.742386 5.208866 5.017893 5.865233 4.734938 2.436652 0.000000 5.845101 8.109758 1.408998 2.507129 8.315053 9.456733 5.989843 5.319262 4.974572 3.866556 6.664013 2.470151 4.769485 7.368324 7.470908 5.717356 6.988537 7.143028 1.415501 2.833374 0.000000 6.243279 7.804878 3.704668 2.399675 7.070891 8.083609 5.108930 4.841893 4.430320 3.859373 5.888998 2.449110 4.771007 6.686717 6.421844 5.726269 6.633475 6.047790 2.805892 1.410685 2.443541 0.000000 6.284417 8.263540 2.413848 1.406084 8.238192 9.307471 6.105679 5.565865 5.240588 4.388805 6.756321 2.858723 5.175032 7.447368 7.463265 6.054200 7.163157 7.142720 2.458575 2.461254 1.429356 1.411203 0.000000 7.929780 7.365774 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9.508633 6.435911 5.112853 4.948020 3.479123 4.677136 6.052406 2.196946 6.626532 3.928286 1.094512 2.763803 3.439268 2.139221 4.153558 7.559420 6.659404 8.415511 7.588775 8.420430 5.134597 5.859761 3.784734 9.949276 9.944079 6.272788 6.782969 5.020131 0.000000 6.318122 5.043232 9.802681 9.617355 4.035776 2.525662 3.425952 3.473687 3.895945 5.416312 2.205213 6.272389 4.672877 2.780637 1.094187 4.953999 4.168880 2.159457 7.510046 6.192867 8.510848 7.351705 8.437668 2.660833 7.327128 6.235274 10.239635 10.402649 5.893308 5.756390 5.616018 2.590143 0.000000 5.330873 7.611528 2.754944 4.677009 7.612640 8.793880 5.161988 4.508298 4.065198 2.738901 5.954520 2.170768 3.987997 6.750327 6.765202 5.100290 6.422852 6.395920 1.096110 3.425897 2.179034 3.901849 3.452904 7.639458 4.407076 8.011145 2.547912 5.200177 2.363368 3.299051 2.958698 7.834228 7.849546 0.000000 6.128697 7.079368 5.334476 4.573609 4.935691 5.929121 3.112124 3.493858 2.799002 2.772871 4.333711 2.176382 4.052573 5.408653 4.526466 5.175369 5.775758 3.969227 3.432128 1.094952 3.928187 2.175347 3.448050 4.901123 6.141342 7.546962 6.193070 5.730365 3.819407 3.027980 3.955527 6.217558 5.444527 4.333027 0.000000 6.899744 8.220612 4.557794 2.563703 7.320344 8.241033 5.628788 5.480883 5.117484 4.751373 6.345488 3.448862 5.510094 7.092705 6.768903 6.355948 7.110733 6.416630 3.900208 2.188976 3.422436 1.094620 2.146183 7.311516 6.650807 8.246802 5.847062 3.783401 5.588999 5.086434 5.173986 7.900826 7.604909 4.996140 2.525984 0.000000 2.134167 4.839034 4.383727 5.409131 9.012692 9.264658 6.308897 4.214523 4.985393 4.754155 5.208538 4.174053 2.848466 5.146361 6.539254 2.774673 4.136327 6.958538 3.756427 4.729891 3.982840 4.884939 4.549925 8.438319 1.106579 4.714198 4.659732 5.187202 4.500209 5.825297 2.303173 6.146704 7.392765 3.838634 5.417581 5.653787 0.000000 2.050037 4.709557 5.755476 7.026972 10.334697 10.364843 7.640502 5.360770 6.327475 6.213577 6.126228 5.860271 3.936506 5.724705 7.536226 3.325908 4.463035 8.149656 5.377630 6.509090 5.621543 6.687594 6.281864 9.641774 1.099508 4.410168 5.745571 6.570157 5.756965 7.287604 3.626896 6.600680 8.273251 5.219290 7.145555 7.429133 1.807705 0.000000 2.129277 4.778056 5.257933 6.842878 8.992260 9.226980 6.291350 4.197515 4.973871 4.749495 5.171774 4.689836 2.851644 5.106332 6.499452 2.766709 4.109496 6.929230 4.287633 5.618682 4.934871 6.105226 5.818046 8.408149 1.106654 5.018745 5.046703 6.724047 4.127000 5.779923 2.357524 6.099295 7.345313 3.928076 6.233358 6.999119 1.811031 1.806015 0.000000 3.833570 2.054289 9.951403 10.070946 10.463088 9.366913 8.427924 6.164484 7.607579 8.485775 5.672795 8.513022 5.485832 4.327595 6.801486 4.121808 3.339545 8.064721 8.852452 8.606734 9.272217 9.006477 9.331299 9.264054 5.153486 1.100121 10.345100 9.869896 8.432436 9.507072 6.225904 4.293736 6.852498 9.048190 8.609469 9.313035 5.692395 5.152868 5.867112 0.000000 2.248865 2.139514 8.226783 8.535303 10.021918 9.317309 7.687819 5.278668 6.664931 7.286842 5.213389 7.148218 4.288041 4.132523 6.539909 2.936415 2.817317 7.618273 7.301075 7.342188 7.644971 7.653056 7.801784 8.973058 3.428647 1.100893 8.593689 8.263282 7.169193 8.363631 4.813933 4.548213 6.877592 7.469654 7.533152 8.066879 3.934879 3.406684 4.260114 1.812209 0.000000 3.407714 2.131614 8.818619 8.575338 9.451985 8.514900 7.400389 5.220920 6.591016 7.454541 4.821818 7.291104 4.613623 3.665431 5.945288 3.429844 2.776379 7.107612 7.720461 7.169637 8.029189 7.467739 7.890648 8.322576 4.678666 1.106698 9.416142 8.467668 7.593007 8.461571 5.342447 3.815627 6.104941 8.101623 7.136552 7.666150 4.882284 4.901216 5.524475 1.806093 1.811194 0.000000 5.785054 8.491678 2.136963 4.892320 9.920071 10.988784 7.402333 6.329813 6.209927 5.016842 7.726075 4.258753 5.402528 8.225826 8.742910 6.107021 7.552033 8.561555 2.888136 5.238842 2.815127 5.193563 4.171924 9.875366 4.446756 8.580837 1.108292 4.786952 4.513903 5.619344 4.318562 9.316266 9.792621 2.322986 6.272476 6.196189 3.901480 4.807907 4.056478 9.544442 7.791362 8.753617 0.000000 7.185642 9.722009 2.130692 4.745865 9.587331 10.994041 7.348193 6.870028 6.363186 4.935830 8.314840 4.165800 6.264243 9.068405 9.105599 7.236646 8.627293 8.646677 2.850257 5.094503 2.749277 5.042428 4.054292 9.796494 5.979858 9.937421 1.106854 5.026883 4.585205 5.197052 5.190766 10.158121 10.193862 2.371468 6.111318 6.025627 5.345732 6.492281 5.535387 10.953373 9.250692 10.018440 1.809416 0.000000 7.393251 10.113777 2.048194 4.723937 11.106601 12.350938 8.734859 7.887683 7.633380 6.334391 9.296159 5.365545 7.032025 9.842503 10.246583 7.749852 9.184873 9.958398 3.954567 6.105861 3.333251 5.724503 4.455947 11.197309 6.036712 10.079397 1.100026 4.470777 5.983244 6.767289 5.952330 10.930101 11.308870 3.641816 7.190064 6.595606 5.368370 6.267143 5.780588 11.047626 9.262048 10.156274 1.803922 1.805057 0.000000 6.346302 8.416083 3.412044 2.132705 10.534037 11.212380 8.260446 7.072887 7.242512 6.648241 8.082655 5.196019 6.280608 8.328176 9.042910 6.613117 7.679113 9.081358 4.590736 4.804776 3.405074 3.668955 2.764661 10.302766 5.610737 7.912696 4.725464 1.107958 6.945907 7.350549 5.659597 9.228258 9.901994 5.333804 5.643737 3.821235 4.538218 5.856887 6.210493 8.884267 7.306678 7.481910 4.970199 5.537499 4.980167 0.000000 7.118333 9.503142 2.265607 2.137399 10.988771 11.960838 8.698889 7.711067 7.658249 6.731498 8.913999 5.281667 6.901596 9.314285 9.854314 7.426828 8.667804 9.717566 4.299472 5.206256 2.932809 4.142529 2.810257 10.931255 6.087961 9.134791 3.476908 1.102053 6.876292 7.306257 6.057440 10.302029 10.811108 4.833951 6.208565 4.548711 5.057728 6.314733 6.425021 10.124611 8.430155 8.855278 4.003321 4.290982 3.477950 1.810565 0.000000 8.106963 10.179827 3.855633 2.054715 11.410749 12.317399 9.340796 8.498530 8.441513 7.681334 9.555857 6.158450 7.837996 9.936638 10.387967 8.312436 9.386042 10.252188 5.490175 5.665374 4.116606 4.340097 3.340544 11.358278 7.299015 9.699114 5.191073 1.100764 8.040406 8.195178 7.150263 10.836354 11.267802 6.238915 6.496903 4.295766 6.220687 7.539955 7.793071 10.670170 9.110490 9.225861 5.760409 5.878024 5.211032 1.805937 1.811623 0.000000 9.701388 9.302163 10.586820 10.281455 0.996301 2.363231 3.719559 5.961732 5.067849 5.902672 5.680880 6.880801 7.369315 6.919682 4.417171 8.333577 8.139813 3.266491 8.227596 6.710165 9.254000 7.927788 9.128024 1.945474 10.211603 10.426079 10.978656 11.508934 6.621821 5.357920 7.811653 7.073445 4.554332 8.584016 5.799485 8.103647 9.988899 11.298199 9.966544 11.201439 10.859623 10.208926 10.896726 10.515242 12.054696 11.426737 11.900671 12.258633 0.000000 C21H21NO6 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 0 0 0 0 0 0 0 0 0 0 362.2277999999997 AuxInfo=1/0/N:28,27,26,25,20,22,10,19,15,14,13,12,11,8,9,18,23,21,17,16,24,7,5,6,4,3,2,1/CRV:5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2,24.1/rA:49OOOOOO1N2C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7s8;s9;s8;s10;s8;s11;s11;s1s13;s2s14s16;s7s15;s12;s12;s3s19;s20;s4s21s22;s5s6s18;s1;s2;s3;s4;s10;s10;s13;s14;s15;s19;s20;s22;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1933518 0.1130495 0.0812616 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= 22155 NPrTT= 114177 LenC2= 18055 LenP2D= 54813. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 2.47D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 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= 308 308 308 308 308 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1316.82619593449 -1316.95773571012 -0.131539775632 -1317.06291346436 -0.105177754235 -1316.16312379100 0.899789673358 -1317.13993294891 -0.976809157914 -1317.21490554902 -0.074972600109 -1317.22536863442 -0.010463085403 -1317.22623109053 -0.000862456102 -1317.22628847781 -0.000057387281 -1317.22632873834 -0.000040260529 -1317.22637986535 -0.000051127015 -1317.22638739584 -0.000007530486 -1317.22638153131 0.000005864522 -1317.22638853825 -0.000007006940 -1317.22638881831 -0.000000280056 -1317.22638882193 -0.000000003620 -1317.22638882243 -0.000000000505 -1317.22638882240 0.000000000031 -1317.22638882254 -0.000000000135 -1317.22638882 19 1.311069048647e+03 -8.133693271519e+03 2.976756994024e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 334096 IEndB= 334096 NGot= 402653184 MDV= 402439735 LenX= 402439735 LenY= 402335610 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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= 402652368 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 690000000 NMat= 150 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 150 NMatS0= 150 NMatT0= 0 NMatD0= 150 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 2.23D-14 1.00D-09 XBig12= 7.94D+02 1.61D+01. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 2.23D-14 1.00D-09 XBig12= 3.70D+02 2.58D+00. 147 vectors produced by pass 2 Test12= 2.23D-14 1.00D-09 XBig12= 1.21D+00 8.91D-02. 147 vectors produced by pass 3 Test12= 2.23D-14 1.00D-09 XBig12= 7.45D-04 2.06D-03. 110 vectors produced by pass 4 Test12= 2.23D-14 1.00D-09 XBig12= 1.27D-07 2.90D-05. 17 vectors produced by pass 5 Test12= 2.23D-14 1.00D-09 XBig12= 1.14D-11 2.74D-07. 3 vectors produced by pass 6 Test12= 2.23D-14 1.00D-09 XBig12= 4.19D-15 4.75D-09. InvSVY: IOpt=1 It= 1 EMax= 6.04D-14 Solved reduced A of dimension 718 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 279.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 337.449 51.883 311.722 -21.964 4.957 189.366 612.037 121.770 632.547 -65.452 10.035 358.071 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10851.500S 2017-05-10T21:42:29.000+02:00 -18.81884 -18.80388 -18.80012 -18.79339 -18.77801 -18.75532 -13.99947 -10.02905 -9.98954 -9.98189 -9.97139 -9.97039 -9.96323 -9.96030 -9.95313 -9.94949 -9.94628 -9.93628 -9.93529 -9.93395 -9.92307 -9.92128 -9.91947 -9.91932 -9.91206 -9.90737 -9.90438 -9.89994 -1.00784 -0.99667 -0.98020 -0.96524 -0.94873 -0.92433 -0.87311 -0.79485 -0.78218 -0.74096 -0.72177 -0.70334 -0.69386 -0.68719 -0.66828 -0.65215 -0.64577 -0.63760 -0.60797 -0.60450 -0.57515 -0.55440 -0.55272 -0.54616 -0.52134 -0.50148 -0.49198 -0.47857 -0.47353 -0.45998 -0.45388 -0.44421 -0.43555 -0.43341 -0.42513 -0.41627 -0.41532 -0.41276 -0.40907 -0.40264 -0.39790 -0.39781 -0.39525 -0.39423 -0.38607 -0.38310 -0.37995 -0.37526 -0.36806 -0.36154 -0.35594 -0.34195 -0.33696 -0.33289 -0.32867 -0.32024 -0.31663 -0.31457 -0.30234 -0.30111 -0.28839 -0.28389 -0.27476 -0.26735 -0.26051 -0.25094 -0.23973 -0.23025 -0.21389 -0.21042 -0.20684 -0.20252 -0.18534 -0.09484 -0.07862 -0.03875 -0.03124 -0.02413 -0.01275 0.01143 0.02216 0.04256 0.04978 0.05633 0.05695 0.06196 0.08036 0.08588 0.09125 0.09990 0.11014 0.11556 0.11590 0.12198 0.12638 0.13009 0.13874 0.14326 0.14538 0.14911 0.15115 0.15362 0.15827 0.16023 0.16494 0.16741 0.16825 0.17241 0.17811 0.18078 0.18430 0.18768 0.19169 0.19355 0.19865 0.20425 0.20786 0.21741 0.22134 0.22580 0.23168 0.23453 0.23718 0.24603 0.25111 0.25293 0.25667 0.25881 0.26399 0.26534 0.27582 0.28034 0.28346 0.29329 0.29716 0.29895 0.30368 0.30488 0.30721 0.31167 0.31358 0.32116 0.32391 0.33106 0.34461 0.34505 0.35130 0.35753 0.36137 0.36693 0.37197 0.37264 0.38099 0.38505 0.39157 0.39461 0.40306 0.40648 0.40988 0.41309 0.41576 0.42072 0.43052 0.43762 0.44475 0.44716 0.45103 0.45538 0.46278 0.46590 0.47426 0.48084 0.48627 0.49113 0.50532 0.52085 0.53765 0.54342 0.55213 0.55748 0.57414 0.57929 0.58965 0.59245 0.60061 0.61399 0.61987 0.62750 0.63384 0.63671 0.64763 0.64950 0.66539 0.68471 0.68893 0.71510 0.71959 0.73337 0.74384 0.76074 0.76431 0.77383 0.77650 0.78352 0.80091 0.80952 0.81316 0.82168 0.83206 0.83689 0.85123 0.85444 0.86127 0.88265 0.89253 0.89542 0.90382 0.91368 0.93152 0.94833 0.95831 0.96382 0.97050 0.98214 1.00351 1.00841 1.01142 1.02438 1.03430 1.03617 1.04198 1.05481 1.05763 1.06148 1.06855 1.08132 1.08461 1.09780 1.10858 1.11882 1.13392 1.14812 1.15861 1.16561 1.17001 1.17682 1.20079 1.20865 1.21201 1.22263 1.23022 1.23584 1.27441 1.34166 1.37107 1.37979 1.40075 1.45469 1.48154 1.52032 1.60483 1.73017 1.73948 1.74694 1.77899 1.78837 22.25980 22.35280 22.43410 22.49632 22.50314 22.50771 22.51785 22.52379 22.55047 22.57964 22.59030 22.59445 22.63295 22.66042 22.68597 22.70614 22.72197 22.73097 22.75539 22.79180 22.79662 31.56402 41.47551 41.53767 41.54645 41.54928 41.54995 41.56279 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 40 41 42 43 44 45 46 47 48 49 O O O O O O N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.270457 -0.277572 -0.285637 -0.283689 -0.390570 -0.255159 0.037406 0.254758 -0.008440 -0.677837 0.512262 0.564092 -0.544287 -0.588189 -0.462781 0.212988 0.204441 -0.050876 -0.610368 -0.393871 0.231816 -0.328955 0.169430 0.105716 -0.539764 -0.518641 -0.532543 -0.520944 0.216719 0.273036 0.268392 0.270094 0.282995 0.245485 0.255532 0.252508 0.237514 0.246644 0.228152 0.235249 0.259454 0.216575 0.209981 0.231796 0.246046 0.205831 0.256210 0.231335 0.378120 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 20 21 22 23 24 25 26 27 28 O O O O O O N C C C C C C C C C C C C C C C C C C C C C -0.270457 -0.277572 -0.285637 -0.283689 -0.012450 -0.255159 0.037406 0.254758 -0.008440 -0.188082 0.512262 0.564092 -0.275894 -0.318095 -0.179786 0.212988 0.204441 -0.050876 -0.364883 -0.138339 0.231816 -0.076447 0.169430 0.105716 0.172547 0.192637 0.155280 0.172433 0.00000 2.13441518e+00 1.96850518e+00 -8.32500473e-01 3.37448902e+02 5.18829673e+01 3.11722428e+02 -2.19643857e+01 4.95667498e+00 1.89366119e+02 -3.3852 -0.8771 -0.0005 -0.0004 0.0007 4.7417 12.4348 17.9116 27.6087 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.9643 17.7698 27.5733 42.1190 47.2060 56.7554 64.6057 87.4401 92.3861 100.3900 113.2180 116.8733 136.8205 153.7806 167.4003 170.9484 175.3883 189.8966 194.4620 214.9680 219.5329 254.4351 259.4304 276.5076 287.7111 294.5003 307.7970 325.5924 335.8288 374.5756 384.5276 400.2418 418.9131 446.2936 465.7357 481.7014 495.8662 521.6770 528.5624 538.7877 558.6272 575.1948 589.9566 593.3681 630.5700 640.2335 661.8953 682.5609 710.8440 714.8996 724.5850 734.1123 744.1689 758.1363 796.9103 822.1676 835.0820 850.0614 869.5576 885.9355 893.2342 903.2317 926.9202 949.8264 951.9288 959.6954 963.9705 979.6818 1000.5977 1036.4825 1048.1505 1109.2923 1110.0653 1110.6654 1112.0454 1114.6925 1127.5513 1139.5423 1146.2224 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