Gaussian 09 GINC-KIMIK2106 CBGUSER 000105359 EM64L-G09RevD.01 4-Aug-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 348.1797999999998 0 1 AuxInfo=1/0/N:21,22,24,23,25,26,17,18,20,19,11,12,13,14,15,16,9,10,7,8,4,3,1,2,5,6/E:(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)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,23.1,24.1/rA:40O1O1OOOOOONNC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;;s5;s6;;;s11;s12;s1s11s14;s2s12s13;s9s11;s10s12;s3s14;s4s13;s17;s18;s19s22;s20s21;s7s9;s8s10;s21;s22;s23;s24;s25;s25;s26;s26;s3;s4;s5;s6;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17507.inp" -scrdir="/scratch/" chk=000105359.chk nprocshared=8 mem=21GB #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 000105359 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 16 16 16 16 16 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 14 17 18 19 20 21 21 22 22 23 24 25 25 26 26 15 16 19 35 20 36 9 37 10 38 25 39 26 40 17 25 18 26 13 15 17 14 16 18 16 20 15 19 21 22 23 24 24 27 23 28 29 30 31 32 33 34 1.2242 1.2242 1.3633 0.9686 1.3634 0.9685 1.3796 0.9727 1.3797 0.9726 1.4224 0.9724 1.4225 0.9724 1.414 1.4426 1.414 1.4424 1.3964 1.4772 1.4 1.3965 1.4773 1.4001 1.4771 1.4002 1.4772 1.4 1.3952 1.3951 1.3952 1.3952 1.3934 1.0868 1.3934 1.0868 1.0868 1.0869 1.0955 1.0958 1.0956 1.0958 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 20 9 10 25 26 5 5 17 6 6 18 13 13 15 14 14 16 11 11 16 12 12 15 1 1 11 2 2 12 9 9 11 10 10 12 3 3 14 4 4 13 17 17 24 18 18 23 19 19 22 20 20 21 7 7 7 9 9 31 8 8 8 10 10 33 3 4 5 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 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 35 36 37 38 39 40 17 25 25 18 26 26 15 17 17 16 18 18 16 20 20 15 19 19 11 14 14 12 13 13 11 21 21 12 22 22 14 23 23 13 24 24 24 27 27 23 28 28 22 29 29 21 30 30 9 31 32 31 32 32 10 33 34 33 34 34 110.8514 110.8593 102.0255 102.0282 107.0543 107.0492 121.151 114.6033 123.8229 121.1519 114.6035 123.8194 120.473 119.9271 119.5999 120.4733 119.9211 119.6056 120.4867 119.9104 119.603 120.4769 119.9134 119.6097 121.0769 119.8753 119.0477 121.0542 119.9033 119.0424 123.3474 116.6745 119.9781 123.3438 116.682 119.9742 123.1337 116.8836 119.9826 123.1052 116.9198 119.975 120.1008 121.3114 118.5854 120.1084 121.3091 118.5804 120.1004 120.4113 119.4882 120.1086 120.401 119.4903 111.496 108.0225 108.587 110.083 110.9279 107.5949 111.5101 108.0158 108.5777 110.0832 110.9351 107.5883 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 35 35 36 36 37 37 38 38 39 39 39 40 40 40 5 5 25 25 5 5 5 17 17 17 6 6 26 26 6 6 6 18 18 18 15 15 17 17 13 13 17 17 13 13 15 15 16 16 18 18 14 14 18 18 14 14 16 16 11 11 20 20 11 11 16 16 12 12 19 19 12 12 15 15 9 9 11 11 10 10 12 12 3 3 14 14 4 4 13 13 17 17 27 27 18 18 28 28 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 19 19 20 20 9 9 10 10 25 25 25 26 26 26 17 17 17 17 25 25 25 25 25 25 18 18 18 18 26 26 26 26 26 26 13 13 13 13 15 15 15 15 17 17 17 17 14 14 14 14 16 16 16 16 18 18 18 18 16 16 16 16 20 20 20 20 15 15 15 15 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 23 23 23 23 14 23 13 24 17 25 18 26 9 31 32 10 33 34 11 21 11 21 7 31 32 7 31 32 12 22 12 22 8 33 34 8 33 34 16 20 16 20 1 14 1 14 9 21 9 21 15 19 15 19 2 13 2 13 10 22 10 22 2 12 2 12 4 24 4 24 1 11 1 11 3 23 3 23 24 27 24 27 23 28 23 28 22 29 22 29 21 30 21 30 20 30 20 30 19 29 19 29 -0.0333 179.9565 0.1467 -179.9029 -86.0712 86.7407 -86.0636 86.727 179.86 58.7805 -57.6291 179.8545 58.7705 -57.6228 -67.8771 112.1184 119.9939 -60.0106 -81.719 38.1512 157.1246 90.8751 -149.2548 -30.2813 -67.8825 112.0992 120.0115 -60.0068 -81.7066 38.1643 157.1342 90.8658 -149.2632 -30.2933 -0.0177 179.9859 179.9775 -0.0189 179.9242 0.0085 -0.071 -179.9867 -179.9904 0.0142 0.0049 -179.9905 0.027 -179.9865 -179.9818 0.0047 179.8745 -0.0355 -0.1167 179.9733 179.9906 0.0095 -0.0181 -179.9992 -179.8803 0.0307 0.1161 -179.9728 179.9536 0.0047 -0.0428 -179.9918 -179.93 -0.0133 0.0835 -179.9998 179.9799 -0.0095 -0.0335 179.9771 -179.9909 -0.5508 0.0048 179.4449 179.9986 -0.5388 -0.019 179.4436 -179.9901 0.1321 0.0 -179.8778 -179.9377 0.162 0.0143 -179.8859 -0.0191 179.8821 -179.4743 0.4269 0.0143 179.8932 -179.4629 0.4161 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 216 240 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 40 40 40 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= 17020 NPrTT= 88998 LenC2= 14187 LenP2D= 44790. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 9.34D-05 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00061 0.00441 0.00621 0.01131 0.01137 0.01320 0.01395 0.01454 0.01564 0.01610 0.01651 0.01683 0.01759 0.01809 0.01885 0.01918 0.01929 0.01998 0.02028 0.02049 0.02124 0.02139 0.02152 0.02158 0.02165 0.02167 0.02170 0.02195 0.02599 0.03862 0.04425 0.06648 0.06690 0.07399 0.07811 0.09748 0.11391 0.11632 0.12172 0.13961 0.14041 0.14711 0.15807 0.15970 0.15984 0.16000 0.16016 0.16026 0.16727 0.18054 0.20758 0.20931 0.21814 0.22050 0.22201 0.22542 0.22844 0.22850 0.23448 0.24452 0.24506 0.24720 0.24754 0.24935 0.24945 0.25203 0.25467 0.27640 0.28837 0.30720 0.31589 0.33374 0.33854 0.34147 0.34149 0.34178 0.34222 0.35121 0.35176 0.35187 0.35203 0.35514 0.37231 0.38802 0.39253 0.41056 0.41352 0.41717 0.41862 0.42162 0.43383 0.44195 0.44981 0.45190 0.45592 0.45715 0.46156 0.46539 0.46562 0.47196 0.47781 0.49167 0.50310 0.52203 0.52259 0.52835 0.52889 0.52919 0.54105 0.64700 0.75309 0.89512 0.93551 1.05359 RFO step: Lambda=-1.11862438D-06. 1 2 3 0.00148912 0.00000216 0.00000000 0.00000202 0.00000136 0.00000136 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 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 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 2.45892 2.45892 2.58455 1.99685 2.58462 1.99698 2.76398 1.89977 2.76398 1.89977 2.83310 1.87068 2.83312 1.87068 2.67292 2.70309 2.67294 2.70310 2.71799 2.78815 2.70189 2.71791 2.78810 2.70187 2.78618 2.71653 2.78610 2.71637 2.70582 2.70584 2.68776 2.68778 2.63666 2.06817 2.63671 2.06817 2.06646 2.06646 2.08826 2.08716 2.08825 2.08716 1.84273 1.84345 1.81010 1.81013 1.92309 1.92310 2.02363 1.95758 2.16400 2.02361 1.95768 2.16405 2.04996 2.08068 2.14713 2.04997 2.08065 2.14716 2.13288 2.09490 2.05540 2.13300 2.09495 2.05523 2.12708 2.07389 2.08123 2.12689 2.07394 2.08130 2.13014 2.07060 2.08244 2.13000 2.07072 2.08246 2.13171 2.06453 2.08694 2.13206 2.06425 2.08687 2.11883 2.07533 2.08740 2.11883 2.07533 2.08741 2.09840 2.06256 2.12112 2.09848 2.06252 2.12107 1.92504 1.92039 1.90845 1.88418 1.89532 1.93027 1.92507 1.92035 1.90845 1.88418 1.89533 1.93026 -0.00344 -3.13962 -0.00350 -3.13962 -1.37455 1.25032 -1.37452 1.25059 2.45949 0.38269 -1.74062 2.45945 0.38266 -1.74064 -0.90828 2.22947 2.81784 -0.32760 -1.22494 0.87378 2.96722 1.35123 -2.83324 -0.73979 -0.90759 2.23021 2.81825 -0.32714 -1.22493 0.87376 2.96721 1.35148 -2.83301 -0.73957 0.20494 -2.93995 -3.04490 0.09339 2.88402 -0.20908 -0.14486 3.04522 3.05121 -0.08652 -0.20498 2.94048 0.20430 -2.94041 -3.04542 0.09305 2.88310 -0.20845 -0.14591 3.04573 3.05167 -0.08610 -0.20439 2.94102 -3.08867 0.00441 0.05615 -3.13395 3.11365 -0.03348 -0.03110 3.10496 -3.08953 0.00506 0.05512 -3.13348 3.11366 -0.03341 -0.03091 3.10520 -3.11777 -0.03766 0.02009 3.10020 -3.11805 -0.03778 0.01985 3.10012 3.10251 0.01075 -0.03381 -3.12557 3.10234 0.01075 -0.03392 -3.12552 0.04096 3.13085 -3.03873 0.05116 0.04093 3.13099 -3.03893 0.05113 0.00021 0.00021 -0.00001 -0.00011 -0.00010 -0.00029 0.00007 -0.00003 0.00005 -0.00003 -0.00027 -0.00007 -0.00029 -0.00007 0.00003 0.00001 0.00002 0.00000 -0.00008 -0.00003 -0.00003 0.00005 0.00002 -0.00001 -0.00010 -0.00003 0.00002 0.00020 0.00000 -0.00004 -0.00002 -0.00004 -0.00003 0.00002 -0.00009 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00011 -0.00020 -0.00002 -0.00003 0.00003 0.00002 -0.00003 0.00005 -0.00002 0.00001 0.00002 -0.00003 -0.00002 -0.00001 0.00003 0.00000 0.00001 -0.00001 0.00005 -0.00004 -0.00001 -0.00006 -0.00012 0.00017 -0.00013 0.00010 0.00003 0.00001 0.00000 -0.00001 -0.00002 -0.00003 0.00005 0.00006 -0.00012 0.00006 0.00016 -0.00019 0.00003 -0.00012 0.00004 0.00008 -0.00003 -0.00004 0.00008 -0.00001 -0.00005 0.00006 0.00002 -0.00004 0.00002 -0.00005 -0.00001 0.00006 0.00002 0.00000 0.00001 0.00002 -0.00003 -0.00001 0.00001 0.00001 0.00001 0.00002 -0.00003 -0.00001 -0.00001 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00002 -0.00001 0.00002 -0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00003 0.00000 0.00002 -0.00001 0.00000 0.00002 0.00000 -0.00002 -0.00003 -0.00002 -0.00004 -0.00001 0.00002 0.00000 -0.00001 0.00002 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0.00019 -0.00011 -0.00021 0.00035 -0.00010 -0.00021 0.00033 -0.00003 -0.00013 0.00015 -0.00009 -0.00010 0.00020 0.00026 0.00038 -0.00035 0.00018 -0.00037 -0.00010 0.00024 0.00041 -0.00036 0.00017 -0.00037 -0.00010 0.00027 0.00035 -0.00021 -0.00019 0.00090 0.00108 0.00095 0.00078 -0.00530 -0.00591 -0.00581 -0.00531 -0.00593 -0.00583 0.00064 0.00036 0.00024 -0.00004 -0.00039 0.00033 0.00011 -0.00010 0.00063 0.00041 -0.00037 -0.00081 -0.00036 -0.00080 -0.00032 0.00042 0.00020 -0.00038 0.00037 0.00014 -0.00019 -0.00022 0.00009 0.00007 0.00017 -0.00011 -0.00011 -0.00039 0.00004 0.00032 0.00033 0.00061 -0.00007 -0.00007 0.00021 0.00021 -0.00023 -0.00024 -0.00051 -0.00052 -0.00051 -0.00008 -0.00023 0.00021 0.00036 0.00037 0.00038 0.00040 -0.00038 -0.00040 -0.00041 -0.00043 -0.00002 0.00025 -0.00002 0.00025 -0.00015 -0.00023 -0.00016 -0.00023 -0.00015 0.00053 -0.00042 0.00026 0.00035 0.00073 -0.00007 0.00030 0.00002 0.00011 0.00009 0.00018 0.00030 0.00018 0.00032 0.00020 0.00009 0.00021 -0.00057 -0.00045 0.00006 -0.00004 -0.00030 -0.00040 0.00013 0.00013 0.00005 -0.00017 -0.00004 -0.00032 -0.00044 -0.00007 -0.00047 -0.00007 -0.00081 -0.00013 -0.00083 -0.00013 -0.00004 0.00013 -0.00005 0.00012 -0.00014 0.00002 -0.00001 0.00002 0.00011 0.00003 -0.00021 -0.00001 -0.00003 0.00025 -0.00003 -0.00008 -0.00003 -0.00004 -0.00001 0.00007 -0.00008 0.00007 -0.00001 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00049 -0.00051 0.00035 0.00031 0.00021 0.00019 0.00035 0.00080 0.00006 0.00038 0.00064 -0.00004 -0.00008 -0.00005 0.00015 -0.00008 -0.00001 0.00011 0.00010 -0.00009 -0.00001 -0.00008 -0.00020 0.00028 -0.00015 0.00014 -0.00002 0.00017 -0.00003 -0.00011 0.00001 -0.00015 0.00014 0.00026 -0.00039 0.00012 0.00026 -0.00037 0.00011 -0.00028 0.00009 0.00019 -0.00006 -0.00024 0.00034 -0.00006 -0.00024 0.00032 0.00000 -0.00010 0.00010 -0.00012 -0.00005 0.00017 0.00043 0.00032 -0.00019 0.00008 -0.00041 -0.00024 0.00040 0.00036 -0.00020 0.00009 -0.00042 -0.00024 0.00004 0.00012 -0.00034 -0.00036 0.00114 0.00322 0.00112 0.00276 -0.00373 -0.00430 -0.00409 -0.00373 -0.00432 -0.00413 0.00167 0.00112 -0.00095 -0.00150 -0.00126 -0.00056 -0.00104 0.00115 0.00185 0.00137 0.00039 -0.00029 -0.00172 -0.00239 -0.00124 -0.00050 -0.00098 0.00073 0.00147 0.00099 -0.00007 0.00003 0.00015 0.00026 -0.00142 -0.00076 -0.00164 -0.00097 -0.00033 0.00022 -0.00011 0.00044 0.00066 0.00057 0.00075 0.00066 -0.00063 -0.00148 -0.00071 -0.00156 -0.00112 -0.00044 -0.00104 -0.00035 0.00038 0.00121 0.00028 0.00110 -0.00059 -0.00057 -0.00049 -0.00047 0.00112 0.00047 0.00120 0.00055 -0.00043 -0.00051 -0.00051 -0.00059 0.00011 0.00088 -0.00042 0.00034 0.00069 0.00110 0.00003 0.00044 0.00003 0.00027 0.00011 0.00035 0.00040 0.00034 0.00038 0.00031 0.00011 0.00017 -0.00064 -0.00058 0.00013 -0.00012 -0.00026 -0.00052 2.45905 2.45905 2.58460 1.99668 2.58458 1.99665 2.76353 1.89970 2.76352 1.89970 2.83229 1.87056 2.83229 1.87056 2.67289 2.70322 2.67289 2.70322 2.71785 2.78817 2.70188 2.71793 2.78821 2.70190 2.78597 2.71652 2.78607 2.71662 2.70579 2.70576 2.68774 2.68774 2.63666 2.06824 2.63663 2.06824 2.06645 2.06645 2.08827 2.08715 2.08827 2.08715 1.84322 1.84295 1.81045 1.81043 1.92331 1.92330 2.02398 1.95839 2.16406 2.02398 1.95833 2.16401 2.04989 2.08063 2.14728 2.04989 2.08064 2.14727 2.13298 2.09481 2.05539 2.13292 2.09476 2.05551 2.12692 2.07403 2.08121 2.12707 2.07391 2.08119 2.13016 2.07044 2.08258 2.13026 2.07034 2.08258 2.13197 2.06416 2.08704 2.13177 2.06434 2.08706 2.11877 2.07509 2.08774 2.11877 2.07509 2.08773 2.09839 2.06245 2.12122 2.09835 2.06247 2.12125 1.92548 1.92071 1.90826 1.88426 1.89491 1.93002 1.92547 1.92072 1.90825 1.88427 1.89491 1.93002 -0.00340 -3.13950 -0.00383 -3.13998 -1.37342 1.25354 -1.37341 1.25335 2.45575 0.37838 -1.74471 2.45572 0.37833 -1.74476 -0.90661 2.23058 2.81689 -0.32909 -1.22620 0.87322 2.96618 1.35238 -2.83139 -0.73842 -0.90720 2.22992 2.81653 -0.32953 -1.22617 0.87326 2.96623 1.35221 -2.83154 -0.73858 0.20487 -2.93991 -3.04475 0.09365 2.88260 -0.20983 -0.14650 3.04425 3.05087 -0.08629 -0.20510 2.94092 0.20496 -2.93984 -3.04467 0.09371 2.88248 -0.20992 -0.14662 3.04417 3.05055 -0.08654 -0.20542 2.94067 -3.08829 0.00562 0.05643 -3.13285 3.11305 -0.03405 -0.03159 3.10449 -3.08841 0.00553 0.05632 -3.13293 3.11324 -0.03392 -0.03142 3.10461 -3.11766 -0.03678 0.01966 3.10054 -3.11736 -0.03668 0.01988 3.10057 3.10254 0.01102 -0.03371 -3.12522 3.10275 0.01109 -0.03355 -3.12521 0.04108 3.13102 -3.03937 0.05058 0.04106 3.13086 -3.03919 0.05061 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000288 0.000060 0.008087 0.001489 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.226090e-06 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 1 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 14 17 18 19 20 21 21 22 22 23 24 25 25 26 26 15 16 19 35 20 36 9 37 10 38 25 39 26 40 17 25 18 26 13 15 17 14 16 18 16 20 15 19 21 22 23 24 24 27 23 28 29 30 31 32 33 34 1.3012 1.3012 1.3677 1.0567 1.3677 1.0568 1.4626 1.0053 1.4626 1.0053 1.4992 0.9899 1.4992 0.9899 1.4145 1.4304 1.4145 1.4304 1.4383 1.4754 1.4298 1.4383 1.4754 1.4298 1.4744 1.4375 1.4743 1.4374 1.4319 1.4319 1.4223 1.4223 1.3953 1.0944 1.3953 1.0944 1.0935 1.0935 1.1051 1.1045 1.1051 1.1045 -DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-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 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 19 20 9 10 25 26 5 5 17 6 6 18 13 13 15 14 14 16 11 11 16 12 12 15 1 1 11 2 2 12 9 9 11 10 10 12 3 3 14 4 4 13 17 17 24 18 18 23 19 19 22 20 20 21 7 7 7 9 9 31 8 8 8 10 10 33 3 4 5 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 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 35 36 37 38 39 40 17 25 25 18 26 26 15 17 17 16 18 18 16 20 20 15 19 19 11 14 14 12 13 13 11 21 21 12 22 22 14 23 23 13 24 24 24 27 27 23 28 28 22 29 29 21 30 30 9 31 32 31 32 32 10 33 34 33 34 34 105.5806 105.622 103.7111 103.7126 110.185 110.1857 115.9454 112.1614 123.9881 115.9443 112.167 123.991 117.4543 119.2139 123.0214 117.4545 119.2125 123.0233 122.2051 120.029 117.7656 122.2119 120.0319 117.7559 121.8726 118.825 119.2454 121.862 118.8278 119.2496 122.0483 118.6364 119.3149 122.0399 118.6438 119.316 122.1379 118.2887 119.5726 122.1578 118.2728 119.5687 121.4 118.9079 119.599 121.3998 118.9079 119.5997 120.2292 118.1758 121.5314 120.2338 118.1736 121.5286 110.2969 110.0302 109.3458 107.9556 108.5939 110.5961 110.2982 110.0282 109.3463 107.9557 108.5941 110.596 -DE/DX = 0.0001|-DE/DX = -0.0002|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 35 35 36 36 37 37 38 38 39 39 39 40 40 40 5 5 25 25 5 5 5 17 17 17 6 6 26 26 6 6 6 18 18 18 15 15 17 17 13 13 17 17 13 13 15 15 16 16 18 18 14 14 18 18 14 14 16 16 11 11 20 20 11 11 16 16 12 12 19 19 12 12 15 15 9 9 11 11 10 10 12 12 3 3 14 14 4 4 13 13 17 17 27 27 18 18 28 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 19 19 20 20 9 9 10 10 25 25 25 26 26 26 17 17 17 17 25 25 25 25 25 25 18 18 18 18 26 26 26 26 26 26 13 13 13 13 15 15 15 15 17 17 17 17 14 14 14 14 16 16 16 16 18 18 18 18 16 16 16 16 20 20 20 20 15 15 15 15 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 23 23 23 14 23 13 24 17 25 18 26 9 31 32 10 33 34 11 21 11 21 7 31 32 7 31 32 12 22 12 22 8 33 34 8 33 34 16 20 16 20 1 14 1 14 9 21 9 21 15 19 15 19 2 13 2 13 10 22 10 22 2 12 2 12 4 24 4 24 1 11 1 11 3 23 3 23 24 27 24 27 23 28 23 28 22 29 22 29 21 30 21 30 20 30 20 30 19 29 19 -0.1969 -179.8869 -0.2003 -179.8869 -78.7562 71.638 -78.7544 71.6534 140.9182 21.9264 -99.7304 140.9162 21.9245 -99.7311 -52.0407 127.739 161.4505 -18.7698 -70.184 50.0639 170.0092 77.4197 -162.3324 -42.3871 -52.001 127.7815 161.474 -18.7435 -70.1834 50.063 170.0084 77.434 -162.3196 -42.3742 11.7424 -168.4466 -174.4602 5.3508 165.2424 -11.9792 -8.2999 174.4784 174.8213 -4.957 -11.7447 168.477 11.7056 -168.4731 -174.49 5.3314 165.1897 -11.9432 -8.3597 174.5073 174.848 -4.9331 -11.7106 168.5083 -176.9677 0.2528 3.2172 -179.5622 178.3989 -1.9184 -1.7818 177.9009 -177.0168 0.2901 3.158 -179.5351 178.3998 -1.9141 -1.771 177.9151 -178.635 -2.1576 1.1508 177.6283 -178.6512 -2.1645 1.1374 177.624 177.7608 0.6159 -1.9373 -179.0822 177.7512 0.6158 -1.9437 -179.0792 2.3471 179.3845 -174.1064 2.931 2.3451 179.3923 -174.1176 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 348.1797999999998 AuxInfo=1/0/N:21,22,24,23,25,26,17,18,20,19,11,12,13,14,15,16,9,10,7,8,4,3,1,2,5,6/E:(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)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,23.1,24.1/rA:40O1O1OOOOOONNC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;;s5;s6;;;s11;s12;s1s11s14;s2s12s13;s9s11;s10s12;s3s14;s4s13;s17;s18;s19s22;s20s21;s7s9;s8s10;s21;s22;s23;s24;s25;s25;s26;s26;s3;s4;s5;s6;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.343261 0.000000 2.551723 6.009235 0.000000 6.009176 2.551505 7.529418 0.000000 2.593915 6.672930 4.921306 6.411185 0.000000 6.672458 2.594632 6.410938 4.921116 8.315995 0.000000 4.796215 7.960402 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AuxInfo=1/0/N:21,22,24,23,25,26,17,18,20,19,11,12,13,14,15,16,9,10,7,8,4,3,1,2,5,6/E:(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)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,23.1,24.1/rA:40O1O1OOOOOONNC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;;s5;s6;;;s11;s12;s1s11s14;s2s12s13;s9s11;s10s12;s3s14;s4s13;s17;s18;s19s22;s20s21;s7s9;s8s10;s21;s22;s23;s24;s25;s25;s26;s26;s3;s4;s5;s6;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.492767 0.000000 2.466597 6.094145 0.000000 6.094669 2.467649 7.499965 0.000000 2.692771 6.573030 4.803307 6.413673 0.000000 6.572767 2.691464 6.413708 4.802833 7.591296 0.000000 5.130933 7.893541 7.524692 6.756249 2.963389 9.440162 0.000000 7.893634 5.130501 6.757018 7.525108 9.440524 2.963514 11.740635 0.000000 2.766228 6.155371 5.204098 5.636516 1.462633 7.667851 2.404477 9.701458 0.000000 6.155230 2.765912 5.636455 5.204802 7.668244 1.462637 9.701465 2.404508 7.686955 0.000000 2.428470 3.711973 4.330711 3.754830 3.025056 5.338907 4.558042 7.445115 2.488211 5.291157 0.000000 3.711942 2.428325 3.754567 4.331438 5.339403 3.024600 7.445130 4.558082 5.291209 2.488107 2.962669 0.000000 3.682633 2.391031 5.135765 2.455626 4.357436 4.382987 5.553521 6.764314 3.784022 4.452180 1.438299 2.544874 0.000000 2.390957 3.682410 2.455285 5.136274 4.383794 4.357222 6.764432 5.553754 4.452232 3.783921 2.544802 1.438254 2.871327 0.000000 1.301203 4.208394 2.855618 4.937292 3.088956 5.369954 5.344752 6.942866 2.995001 5.031438 1.475425 2.550077 2.490448 1.474338 0.000000 4.208517 1.301204 4.936935 2.856376 5.370107 3.087733 6.942639 5.344454 5.031481 2.994784 2.550072 1.475400 1.474383 2.490392 2.916704 0.000000 2.947869 4.864507 5.265408 4.224865 2.439311 6.597078 3.185642 8.832439 1.414450 6.674107 1.429779 4.388523 2.473936 3.874528 2.553495 3.840615 0.000000 4.864359 2.947737 4.224766 5.266258 6.597581 2.439307 8.832506 3.185847 6.674136 1.414458 4.388524 1.429769 3.874613 2.473871 3.840588 2.553487 5.811474 0.000000 2.775058 4.881782 1.367685 6.538318 5.053898 5.082126 7.693136 5.517146 5.338284 4.270586 3.841393 2.490825 4.304556 1.437441 2.492754 3.809104 5.043801 2.857821 0.000000 4.882054 2.775443 6.537830 1.367721 5.082078 5.053119 5.516616 7.693088 4.270639 5.338415 2.490901 3.841605 1.437526 4.304635 3.809177 2.492994 2.857898 5.044062 5.734490 0.000000 4.350434 5.034962 6.629840 3.673413 3.583746 7.029974 3.149880 9.533724 2.447880 7.266358 2.469651 5.223052 2.834900 5.010866 3.837881 4.307136 1.431856 6.622415 6.292199 2.442997 0.000000 5.034678 4.350327 3.673497 6.630700 7.030525 3.584099 9.533792 3.150553 7.266306 2.447992 5.223001 2.469666 5.010950 2.834846 4.307041 3.837930 6.622333 1.431869 2.442953 6.292447 7.614527 0.000000 4.197200 5.132549 2.395264 7.164512 6.388273 4.759147 9.047950 4.461013 6.713656 3.736716 5.015121 2.859519 5.184642 2.471273 3.800585 4.321113 6.314568 2.465537 1.422304 6.578575 7.482070 1.395284 0.000000 5.132670 4.197590 7.163753 2.395102 4.758803 6.387624 4.460236 9.047892 3.736611 6.713775 2.859483 5.015233 2.471305 5.184586 4.321045 3.800751 2.465508 6.314742 6.578394 1.422312 1.395262 7.482186 7.596428 0.000000 3.969177 7.369001 6.393192 6.511454 2.400789 9.025795 1.499212 11.120368 1.430416 9.067600 3.799742 6.676661 4.978736 5.835505 4.364089 6.319325 2.511741 8.073421 6.664740 5.185830 2.928356 8.662661 8.063087 4.317863 0.000000 7.368901 3.969019 6.511560 6.394043 9.026224 2.400874 11.120402 1.499223 9.067655 1.430418 6.676678 3.799741 5.835561 4.978706 6.319312 4.364065 8.073459 2.511784 5.185860 6.664989 8.662795 2.928512 4.318036 8.063315 10.450135 0.000000 5.035384 6.099497 7.422807 4.547625 3.815312 8.064749 2.449351 10.597137 2.654270 8.347183 3.455351 6.289291 3.927123 5.992192 4.725469 5.397918 2.182437 7.693943 7.213414 3.431495 1.094429 8.654431 8.455717 2.157081 2.577625 9.748454 0.000000 6.099199 5.035286 4.547811 7.423709 8.065280 3.815892 10.597231 2.450310 8.347131 2.654440 6.289253 3.455360 5.992281 3.927075 5.397839 4.725505 7.693874 2.182449 3.431477 7.213684 8.654457 1.094428 2.157108 8.455868 9.748325 2.577824 9.702829 0.000000 4.820097 6.207141 2.597981 8.251714 7.042859 5.679669 9.797189 4.907813 7.462340 4.623277 5.967474 3.952856 6.240056 3.451706 4.656368 5.412692 7.203959 3.464384 2.165069 7.644397 8.431867 2.176803 1.093524 8.622563 8.766385 4.975255 9.370721 2.508277 0.000000 6.207259 4.820585 8.250961 2.597653 5.679158 7.042214 4.906807 9.797148 4.623117 7.462531 3.952821 5.967625 3.451741 6.240017 5.412619 4.656577 3.464336 7.204196 7.644239 2.165051 2.176754 8.432047 8.622609 1.093523 4.975015 8.766702 2.508199 9.370948 9.662129 0.000000 4.052502 8.167819 6.324010 7.506340 2.550928 9.698766 2.145621 11.602123 2.059571 9.654197 4.493057 7.207933 5.793116 6.195804 4.743030 7.041945 3.375320 8.557991 6.815808 6.159972 3.997346 8.986849 8.233988 5.380883 1.105057 11.005733 3.679616 10.063727 8.822902 6.069568 0.000000 4.356850 7.347337 6.788492 6.302778 3.342572 9.270878 2.136485 11.407180 2.067236 9.246875 3.981801 6.877193 5.007264 6.115595 4.665392 6.389043 2.698064 8.294665 7.004085 5.040092 2.789898 8.942102 8.389437 4.074748 1.104477 10.608874 2.364719 10.035677 9.123023 4.624051 1.816513 0.000000 8.167654 4.052240 7.506300 6.324714 9.699139 2.551036 11.602089 2.145605 9.654208 2.059574 7.207875 4.492976 6.195752 5.792987 7.041840 4.742901 8.557979 3.375325 6.159898 6.815947 8.986934 3.997456 5.380983 8.234151 11.005680 1.105056 10.063822 3.679808 6.069741 8.823163 11.639705 11.111589 0.000000 7.347226 4.357146 6.302677 6.789916 9.271468 3.342632 11.407361 2.136501 9.247097 2.067241 6.877394 3.981945 6.115998 5.007217 6.388997 4.665839 8.294915 2.698057 5.039935 7.004774 8.942528 2.789720 4.074596 8.390051 10.609030 1.104477 10.036098 2.364330 4.623851 9.123779 11.111795 10.705677 1.816511 0.000000 1.495245 6.035711 1.056687 7.111366 3.876954 6.682633 6.524951 7.428227 4.216631 6.043967 3.665088 3.855955 4.687575 2.424375 2.233554 4.794324 4.410248 4.644887 1.939975 6.024419 5.804386 4.382662 3.249993 6.476006 5.358763 7.071701 6.525650 5.352452 3.617628 7.561948 5.271676 5.764260 7.999883 6.929089 0.000000 6.037303 1.496835 7.112523 1.056755 6.683726 3.876536 7.428385 6.525599 6.045012 4.217683 3.857210 3.666716 2.425623 4.689111 4.795750 2.235226 4.645895 4.411799 6.025943 1.940573 4.383295 5.806007 6.477690 3.250348 7.072520 5.359796 5.352929 6.527190 7.563635 3.617581 8.000908 6.929972 5.272288 5.765957 6.866093 0.000000 3.609959 6.798624 5.639427 6.442544 1.005314 7.723172 2.637240 9.741721 1.961377 7.983962 3.457521 5.787131 4.618861 5.007062 3.788920 5.678446 2.732845 7.029773 5.773758 5.160636 3.580966 7.565666 7.042097 4.723917 2.629349 9.367766 3.673374 8.572404 7.735337 5.543629 2.926407 3.635396 9.978259 9.717144 4.772464 6.785708 0.000000 6.798248 3.608528 6.442838 5.638527 7.722800 1.005313 9.741031 2.637567 7.983226 1.961399 5.786357 3.456931 5.005932 4.618631 5.678232 3.787413 7.028914 2.732845 5.160847 5.772584 7.564700 3.581552 4.724522 7.041011 9.367018 2.629591 8.571428 3.674323 5.544507 7.734215 9.977571 9.716262 2.926708 3.635590 6.784856 4.771759 7.819454 0.000000 5.780326 8.869820 8.118215 7.739452 3.518492 10.361017 0.989922 12.607687 3.171722 10.615473 5.471893 8.332541 6.521587 7.573087 6.141862 7.895172 4.121750 9.707404 8.407867 6.505436 4.125333 10.342388 9.780355 5.427445 2.061982 12.030259 3.361967 11.403908 10.471377 5.817107 2.253151 2.673190 12.539384 12.307608 7.101600 8.418228 3.178300 10.623575 0.000000 8.869898 5.779806 7.740247 8.118477 10.361325 3.518625 12.607623 0.989922 10.615421 3.171745 8.332472 5.471894 7.572882 6.521791 7.895370 6.141485 9.707282 4.121933 6.505963 8.407706 10.342246 4.125979 5.428228 9.780202 12.030178 2.062001 11.403741 3.362885 5.818160 10.471230 12.539377 12.307385 2.253133 2.673217 8.418075 7.101952 10.624203 3.178687 13.484190 0.000000 0.3580110 0.1328813 0.1023595 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= 274 274 274 275 275 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 17020 NPrTT= 88998 LenC2= 14126 LenP2D= 44417. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 1.19D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 273 273 273 273 273 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1327.21508904048 -1327.34575976496 -0.130670724483 -1327.50277375177 -0.157013986815 -1326.46927108818 1.033502663594 -1327.51826778798 -1.048996699803 -1327.62393049945 -0.105662711471 -1327.62543098120 -0.001500481743 -1327.62574986408 -0.000318882881 -1327.62582399956 -0.000074135478 -1327.62583963048 -0.000015630927 -1327.62593839892 -0.000098768437 -1327.62593880666 -0.000000407736 -1327.62593866187 0.000000144783 -1327.62593904460 -0.000000382728 -1327.62593905651 -0.000000011910 -1327.62593905720 -0.000000000690 -1327.62593905746 -0.000000000259 -1327.62593905751 -0.000000000050 -1327.62593905743 0.000000000085 -1327.62593906 19 1.324002451534e+03 -7.930336854117e+03 2.869546105143e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=878306670. IVT= 271494 IEndB= 271494 NGot= 2818572288 MDV= 1952334259 LenX= 1952334259 LenY= 1952250874 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= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.00940122e-03 3.34228701e-04 -1.22805262e+00 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 8 8 8 8 8 8 8 8 7 7 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 -0.045584968 0.073337652 -0.002848676 0.045461434 -0.073274526 -0.002832296 0.030244041 0.022643454 -0.000003578 -0.030539977 -0.022660795 0.000037904 0.011253841 0.030462189 0.025180657 -0.011382136 -0.030485667 0.025028405 -0.023774277 -0.022216204 0.020207987 0.023735935 0.022230024 0.020250603 -0.012841561 -0.014051282 -0.055835488 0.012856409 0.014058126 -0.055728817 0.000494842 0.017343632 0.005991918 -0.000465669 -0.017302011 0.005945749 0.019659428 0.009370434 -0.000696284 -0.019739893 -0.009641739 -0.000699859 0.043953739 -0.055272153 0.000986635 -0.043741429 0.055337199 0.001058289 -0.017251035 0.017396197 0.001275619 0.017096013 -0.017482106 0.001316910 -0.004133331 0.016806346 -0.000574623 0.004336728 -0.016634312 -0.000621530 -0.002657058 -0.022132736 -0.003551474 0.002731428 0.022197467 -0.003591633 0.017280960 0.004885994 -0.001912142 -0.017284589 -0.005045267 -0.001945551 0.030459017 0.007059207 -0.000394785 -0.030383630 -0.007174751 -0.000480587 -0.005390225 0.004418267 -0.000058313 0.005385286 -0.004421897 -0.000053072 -0.002160951 0.005787506 0.000657797 0.002168687 -0.005729075 0.000660538 0.006602908 0.011978950 0.003840126 0.011584941 -0.003966590 -0.005339137 -0.006615388 -0.011906856 0.003845904 -0.011598396 0.003963017 -0.005331729 -0.036236096 -0.012000515 0.000412798 0.036371690 0.012051568 0.000354903 -0.016239483 -0.004847361 0.021776195 0.016318968 0.004925829 0.021842199 -0.017266373 0.000141300 -0.009074681 0.017290170 -0.000148513 -0.009096883 0.073337652 0.021254445 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1327.68782402539 -1327.68791880270 -0.000094777304 -1327.68790051574 0.000018286955 -1327.68792187141 -0.000021355672 -1327.68802793410 -0.000106062686 -1327.68802572784 0.000002206257 -1327.68802868651 -0.000002958666 -1327.68802868214 0.000000004365 -1327.68802888508 -0.000000202941 -1327.68802889779 -0.000000012705 -1327.68802889824 -0.000000000451 -1327.68802889837 -0.000000000128 -1327.68802889843 -0.000000000057 -1327.68802889845 -0.000000000020 -1327.68802890 14 1.321864233149e+03 -7.871570490206e+03 2.841521099662e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=878306670. IVT= 271494 IEndB= 271494 NGot= 2818572288 MDV= 1952334259 LenX= 1952334259 LenY= 1952250874 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= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.805346 -18.805332 -18.780683 -18.780681 -18.775084 -18.774985 -18.762110 -18.762073 -14.071999 -14.071969 -9.996665 -9.996636 -9.995913 -9.995898 -9.982887 -9.982852 -9.968676 -9.968660 -9.938627 -9.938613 -9.933313 -9.933291 -9.928473 -9.928451 -9.923080 -9.923075 -0.998914 -0.998826 -0.977690 -0.976799 -0.940783 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1.986376 1.688775 2.239155 2.124952 2.071071 2.786541 2.193925 2.153299 1.784457 2.243865 2.401331 2.779138 2.571553 2.620669 2.741551 2.566143 2.711746 2.398043 2.721075 2.696174 2.544554 2.541904 2.298840 2.524687 2.443542 2.379990 2.474365 2.486516 2.485423 2.392560 2.526097 2.561268 2.266455 2.544040 2.612947 2.478228 2.599842 2.576718 2.731926 2.827993 2.656178 2.695870 2.572337 2.726836 2.957494 2.862813 2.825313 2.673905 2.595571 2.693666 2.612877 2.614941 2.723639 2.854541 2.893249 2.680001 2.628316 2.670292 2.770446 2.801495 2.805024 2.817074 2.739474 2.879871 2.667179 2.661955 2.955274 3.113067 2.991030 3.228104 3.065470 3.157246 3.185481 3.177967 2.970316 3.085625 3.539013 3.192674 2.915287 4.541008 4.422442 4.409197 4.269020 5.146126 5.173941 5.128303 5.040861 5.160682 5.123332 57.415926 57.409817 57.392128 57.392611 57.410854 57.413002 57.404646 57.408618 57.411908 57.404464 57.406927 57.400267 57.395039 57.393389 57.386884 57.377857 80.069734 80.069598 105.855731 105.855522 105.846244 105.846003 105.841757 105.846115 105.846707 105.839110 1.321864233149D+03 PT12525.200S Fri Aug 4 14:26:10 2017 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 O O O O O O O O N N 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 -0.238362 -0.238397 -0.385054 -0.385047 -0.365305 -0.365410 -0.448511 -0.448546 -0.167048 -0.166925 0.074798 0.074633 0.115184 0.114975 -0.040118 -0.040434 0.342287 0.342355 0.078166 0.078201 -0.340785 -0.340840 -0.365057 -0.365006 -0.364170 -0.364244 0.294496 0.294476 0.267705 0.267653 0.241460 0.208825 0.241411 0.208838 0.394029 0.394017 0.351001 0.351024 0.346867 0.346857 0.00000 -18.77498 -18.76211 -18.76207 -14.07200 -14.07197 -9.99667 -9.99664 -9.99591 -9.99590 -9.98289 -9.98285 -9.96868 -9.96866 -9.93863 -9.93861 -9.93331 -9.93329 -9.92847 -9.92845 -9.92308 -9.92308 -0.99891 -0.99883 -0.97769 -0.97680 -0.94078 -0.94040 -0.93842 -0.93809 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 40 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|40 H 1S|2S 1.13248 0.85922 0.96158 0.90628 1.25927 1.08607 1.03675 0.41127 0.25886 0.39865 1.13248 0.85922 0.96162 0.90624 1.25924 1.08614 1.03653 0.41123 0.25912 0.39857 1.13231 0.85940 0.94933 0.89747 1.10363 1.12355 1.22313 0.25391 0.34739 0.49076 1.13231 0.85940 0.94932 0.89749 1.10350 1.12344 1.22332 0.25412 0.34732 0.49082 1.13261 0.85910 0.97070 0.95127 1.33053 1.12609 0.89787 0.50695 0.41451 0.19376 1.13261 0.85910 0.97071 0.95126 1.33054 1.12599 0.89795 0.50697 0.41446 0.19376 1.13239 0.85948 0.94442 0.91542 1.06931 1.20172 1.15541 0.32033 0.46342 0.42132 1.13239 0.85948 0.94443 0.91542 1.06939 1.20180 1.15523 0.32041 0.46343 0.42120 1.15929 0.83090 0.83267 0.72704 0.97248 1.02537 1.01002 0.04848 0.17836 0.28483 1.15929 0.83090 0.83268 0.72703 0.97243 1.02515 1.01026 0.04844 0.17826 0.28500 1.17428 0.81371 0.74348 0.50476 0.90952 0.90469 0.80854 -0.10060 -0.11097 0.21870 1.17428 0.81371 0.74349 0.50465 0.90951 0.90471 0.80857 -0.10054 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0.75582 0.63124 0.77870 0.94078 0.84932 0.10630 0.22379 0.13446 1.17444 0.81423 0.75582 0.63125 0.77871 0.94088 0.84920 0.10630 0.22386 0.13436 0.51118 0.20120 0.51119 0.20124 0.50987 0.22737 0.50988 0.22738 0.51176 0.23239 0.51306 0.25499 0.51176 0.23240 0.51306 0.25500 0.43163 0.18051 0.43148 0.18050 0.48107 0.16772 0.48108 0.16772 0.48546 0.15840 0.48546 0.15841 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 O O O O O O O O N N 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 -0.310421 -0.310377 -0.380878 -0.381051 -0.383396 -0.383338 -0.483213 -0.483178 -0.069424 -0.069438 0.133888 0.133773 0.072056 0.071449 0.033231 0.033256 0.290560 0.290648 0.072904 0.072869 -0.316235 -0.316255 -0.383057 -0.383078 -0.409074 -0.409053 0.287620 0.287570 0.262755 0.262748 0.255853 0.231952 0.255848 0.231940 0.387861 0.388021 0.351201 0.351204 0.356133 0.356126 0.00000 4.88992044e-04 -1.60038770e-03 5.48739579e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0012 -0.0041 1.3948 1.3948 -78.9081 -172.2196 -145.0350 -5.7462 -0.0011 -0.0011 53.1461 -40.1654 -12.9807 -5.7462 -0.0011 -0.0011 -0.0327 -0.1027 107.2358 0.0384 -0.0083 48.0951 -0.0093 -0.0211 38.5144 -19.7894 -5513.1586 -3548.4065 -448.4084 -766.2352 -0.1264 22.7623 0.2893 -0.0462 0.1821 -1898.1660 -1451.3267 -641.7775 -0.0577 -0.0143 -72.1860 0 -1327.6880289 5.804E-9 9.052E-5 39.5128254,-29.8619587,-9.6508667,-4.27213,-0.0007964,-0.0008413 C01 [X(C16H14N2O8)] 0.000489 -0.0016004 0.5487396 @ -0.000189065 0.000120571 -0.000061352 0.000108425 -0.000182925 -0.000003945 -0.000002049 -0.000050611 -0.000006901 0.000231062 0.000071530 -0.000004250 0.000044330 0.000025505 0.000079539 -0.000015564 -0.000012720 0.000083302 0.000058520 0.000180900 -0.000199793 -0.000071655 -0.000177122 -0.000211710 -0.000063705 -0.000021508 0.000004876 0.000057711 0.000047477 0.000032792 -0.000073215 0.000016777 -0.000030137 0.000064317 -0.000004165 0.000011680 0.000148990 0.000035683 0.000050977 -0.000166051 -0.000074707 0.000013163 0.000221647 -0.000231404 0.000113754 -0.000208094 0.000138072 -0.000105408 0.000080231 -0.000061891 -0.000062396 -0.000095457 0.000028405 -0.000054989 0.000077473 0.000061027 -0.000007583 -0.000036577 0.000014534 0.000011230 0.000021819 -0.000074538 0.000032907 -0.000020384 0.000084413 0.000016809 0.000034742 -0.000035257 -0.000002919 -0.000011148 0.000012526 -0.000010286 -0.000128934 -0.000137930 0.000229282 0.000140690 0.000136409 0.000249341 -0.000026260 0.000057848 -0.000006749 0.000026621 -0.000056139 -0.000005263 -0.000032153 0.000007091 0.000016138 0.000033641 -0.000009799 0.000010852 -0.000010710 -0.000008469 -0.000032402 0.000017432 0.000005930 -0.000012668 0.000008907 0.000006245 -0.000034749 -0.000018823 -0.000006786 -0.000012342 0.000089631 0.000087136 -0.000011373 -0.000302429 0.000008722 -0.000008683 0.000003944 0.000010783 -0.000032183 0.000003839 -0.000009333 -0.000035184 0.000057347 -0.000036635 -0.000000892 -0.000059045 0.000034353 -0.000002487 348.1797999999998 AuxInfo=1/0/N:21,22,24,23,25,26,17,18,20,19,11,12,13,14,15,16,9,10,7,8,4,3,1,2,5,6/E:(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)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,23.1,24.1/rA:40O1O1OOOOOONNC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;;s5;s6;;;s11;s12;s1s11s14;s2s12s13;s9s11;s10s12;s3s14;s4s13;s17;s18;s19s22;s20s21;s7s9;s8s10;s21;s22;s23;s24;s25;s25;s26;s26;s3;s4;s5;s6;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2119 CBGUSER 000105359 EM64L-G09RevD.01 4-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C16H14N2O8)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 348.1797999999998 0 1 AuxInfo=1/0/N:21,22,24,23,25,26,17,18,20,19,11,12,13,14,15,16,9,10,7,8,4,3,1,2,5,6/E:(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)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,23.1,24.1/rA:40O1O1OOOOOONNC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;;s5;s6;;;s11;s12;s1s11s14;s2s12s13;s9s11;s10s12;s3s14;s4s13;s17;s18;s19s22;s20s21;s7s9;s8s10;s21;s22;s23;s24;s25;s25;s26;s26;s3;s4;s5;s6;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2657.inp" -scrdir="/scratch/" chk=000105359-Freq.chk nprocshared=8 mem=21GB #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 000105359 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 16 16 16 16 16 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000300 0.000090 0.007706 0.002174 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.852602e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2380.4970693713 288 680 288 94 94 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 40 40 40 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 0 348.1797999999998 AuxInfo=1/0/N:21,22,24,23,25,26,17,18,20,19,11,12,13,14,15,16,9,10,7,8,4,3,1,2,5,6/E:(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)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,23.1,24.1/rA:40O1O1OOOOOONNC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;;s5;s6;;;s11;s12;s1s11s14;s2s12s13;s9s11;s10s12;s3s14;s4s13;s17;s18;s19s22;s20s21;s7s9;s8s10;s21;s22;s23;s24;s25;s25;s26;s26;s3;s4;s5;s6;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.492768 0.000000 2.466597 6.094146 0.000000 6.094669 2.467649 7.499965 0.000000 2.692771 6.573031 4.803307 6.413673 0.000000 6.572767 2.691464 6.413709 4.802833 7.591296 0.000000 5.130933 7.893542 7.524692 6.756249 2.963389 9.440163 0.000000 7.893634 5.130501 6.757018 7.525108 9.440524 2.963513 11.740635 0.000000 2.766228 6.155372 5.204098 5.636516 1.462633 7.667852 2.404477 9.701458 0.000000 6.155231 2.765912 5.636456 5.204803 7.668245 1.462637 9.701466 2.404507 7.686956 0.000000 2.428470 3.711974 4.330712 3.754830 3.025056 5.338907 4.558042 7.445115 2.488211 5.291157 0.000000 3.711943 2.428325 3.754567 4.331439 5.339403 3.024601 7.445131 4.558081 5.291209 2.488108 2.962670 0.000000 3.682633 2.391031 5.135765 2.455627 4.357437 4.382987 5.553521 6.764313 3.784023 4.452179 1.438299 2.544874 0.000000 2.390957 3.682410 2.455285 5.136275 4.383795 4.357222 6.764433 5.553754 4.452233 3.783922 2.544803 1.438254 2.871327 0.000000 1.301203 4.208394 2.855619 4.937292 3.088956 5.369954 5.344752 6.942866 2.995001 5.031439 1.475424 2.550077 2.490447 1.474338 0.000000 4.208517 1.301204 4.936935 2.856376 5.370108 3.087734 6.942639 5.344454 5.031482 2.994785 2.550073 1.475400 1.474383 2.490392 2.916704 0.000000 2.947869 4.864507 5.265408 4.224864 2.439312 6.597078 3.185642 8.832438 1.414451 6.674108 1.429779 4.388523 2.473936 3.874528 2.553494 3.840615 0.000000 4.864359 2.947737 4.224766 5.266258 6.597581 2.439308 8.832506 3.185846 6.674137 1.414458 4.388524 1.429768 3.874612 2.473870 3.840588 2.553486 5.811473 0.000000 2.775059 4.881782 1.367686 6.538318 5.053898 5.082126 7.693137 5.517145 5.338284 4.270586 3.841393 2.490825 4.304556 1.437440 2.492755 3.809104 5.043801 2.857820 0.000000 4.882054 2.775443 6.537831 1.367720 5.082078 5.053119 5.516616 7.693088 4.270640 5.338416 2.490901 3.841606 1.437527 4.304636 3.809177 2.492994 2.857897 5.044062 5.734490 0.000000 4.350434 5.034963 6.629840 3.673413 3.583747 7.029974 3.149880 9.533724 2.447881 7.266359 2.469651 5.223053 2.834900 5.010866 3.837881 4.307137 1.431856 6.622416 6.292199 2.442997 0.000000 5.034679 4.350328 3.673497 6.630701 7.030525 3.584099 9.533793 3.150553 7.266307 2.447993 5.223002 2.469667 5.010949 2.834846 4.307042 3.837930 6.622333 1.431869 2.442953 6.292448 7.614528 0.000000 4.197200 5.132549 2.395265 7.164512 6.388274 4.759148 9.047951 4.461012 6.713657 3.736716 5.015122 2.859519 5.184641 2.471274 3.800586 4.321114 6.314568 2.465537 1.422304 6.578576 7.482071 1.395284 0.000000 5.132670 4.197590 7.163752 2.395102 4.758803 6.387624 4.460236 9.047891 3.736612 6.713775 2.859483 5.015233 2.471305 5.184585 4.321044 3.800750 2.465507 6.314742 6.578394 1.422311 1.395262 7.482186 7.596428 0.000000 3.969177 7.369001 6.393192 6.511454 2.400790 9.025795 1.499212 11.120368 1.430416 9.067600 3.799742 6.676661 4.978736 5.835505 4.364088 6.319324 2.511741 8.073421 6.664740 5.185830 2.928355 8.662661 8.063087 4.317863 0.000000 7.368900 3.969019 6.511559 6.394043 9.026224 2.400874 11.120402 1.499224 9.067655 1.430418 6.676678 3.799741 5.835560 4.978706 6.319311 4.364064 8.073458 2.511783 5.185859 6.664989 8.662795 2.928512 4.318036 8.063314 10.450134 0.000000 5.035384 6.099497 7.422807 4.547625 3.815313 8.064749 2.449351 10.597137 2.654270 8.347184 3.455351 6.289292 3.927124 5.992193 4.725469 5.397919 2.182437 7.693943 7.213415 3.431495 1.094429 8.654432 8.455717 2.157081 2.577625 9.748454 0.000000 6.099199 5.035286 4.547811 7.423709 8.065280 3.815892 10.597231 2.450309 8.347131 2.654439 6.289253 3.455359 5.992280 3.927075 5.397839 4.725505 7.693873 2.182449 3.431476 7.213683 8.654457 1.094428 2.157107 8.455868 9.748324 2.577824 9.702829 0.000000 4.820097 6.207142 2.597981 8.251715 7.042859 5.679670 9.797190 4.907813 7.462340 4.623278 5.967475 3.952857 6.240056 3.451707 4.656369 5.412692 7.203960 3.464384 2.165069 7.644398 8.431867 2.176803 1.093524 8.622563 8.766385 4.975255 9.370722 2.508277 0.000000 6.207259 4.820585 8.250961 2.597652 5.679158 7.042215 4.906807 9.797147 4.623117 7.462532 3.952821 5.967626 3.451742 6.240018 5.412619 4.656577 3.464336 7.204196 7.644239 2.165051 2.176754 8.432047 8.622610 1.093524 4.975015 8.766702 2.508199 9.370948 9.662129 0.000000 4.052501 8.167820 6.324010 7.506340 2.550928 9.698766 2.145622 11.602122 2.059570 9.654198 4.493057 7.207933 5.793116 6.195804 4.743030 7.041945 3.375321 8.557991 6.815809 6.159972 3.997346 8.986849 8.233988 5.380883 1.105058 11.005733 3.679616 10.063726 8.822901 6.069568 0.000000 4.356850 7.347337 6.788492 6.302778 3.342572 9.270878 2.136485 11.407180 2.067236 9.246875 3.981800 6.877193 5.007264 6.115595 4.665391 6.389043 2.698064 8.294665 7.004085 5.040092 2.789898 8.942102 8.389438 4.074747 1.104477 10.608873 2.364719 10.035677 9.123023 4.624051 1.816513 0.000000 8.167654 4.052241 7.506300 6.324715 9.699140 2.551036 11.602090 2.145604 9.654209 2.059574 7.207875 4.492976 6.195752 5.792987 7.041840 4.742901 8.557979 3.375325 6.159898 6.815947 8.986934 3.997456 5.380983 8.234151 11.005680 1.105056 10.063822 3.679808 6.069741 8.823164 11.639706 11.111589 0.000000 7.347226 4.357146 6.302677 6.789916 9.271468 3.342632 11.407361 2.136500 9.247098 2.067240 6.877394 3.981945 6.115997 5.007217 6.388997 4.665839 8.294914 2.698057 5.039935 7.004774 8.942528 2.789720 4.074596 8.390050 10.609029 1.104477 10.036098 2.364330 4.623852 9.123779 11.111795 10.705677 1.816510 0.000000 1.495245 6.035712 1.056688 7.111366 3.876954 6.682634 6.524951 7.428227 4.216631 6.043967 3.665088 3.855955 4.687575 2.424375 2.233555 4.794324 4.410249 4.644887 1.939976 6.024419 5.804386 4.382662 3.249993 6.476005 5.358763 7.071701 6.525650 5.352452 3.617628 7.561948 5.271676 5.764260 7.999883 6.929089 0.000000 6.037304 1.496835 7.112523 1.056755 6.683726 3.876536 7.428386 6.525599 6.045013 4.217683 3.857210 3.666716 2.425623 4.689111 4.795750 2.235226 4.645894 4.411799 6.025943 1.940573 4.383295 5.806007 6.477691 3.250348 7.072520 5.359796 5.352930 6.527190 7.563636 3.617581 8.000909 6.929972 5.272289 5.765956 6.866093 0.000000 3.609959 6.798624 5.639427 6.442544 1.005314 7.723172 2.637240 9.741720 1.961377 7.983962 3.457521 5.787131 4.618861 5.007061 3.788919 5.678446 2.732845 7.029773 5.773758 5.160636 3.580966 7.565666 7.042097 4.723916 2.629349 9.367766 3.673374 8.572403 7.735337 5.543628 2.926408 3.635396 9.978259 9.717144 4.772464 6.785707 0.000000 6.798248 3.608528 6.442838 5.638527 7.722800 1.005313 9.741031 2.637566 7.983227 1.961399 5.786358 3.456932 5.005932 4.618631 5.678232 3.787413 7.028914 2.732846 5.160846 5.772584 7.564700 3.581552 4.724522 7.041011 9.367018 2.629591 8.571429 3.674322 5.544506 7.734216 9.977572 9.716262 2.926708 3.635589 6.784856 4.771759 7.819454 0.000000 5.780325 8.869819 8.118215 7.739451 3.518491 10.361017 0.989921 12.607686 3.171721 10.615473 5.471892 8.332540 6.521587 7.573087 6.141861 7.895171 4.121750 9.707404 8.407867 6.505436 4.125332 10.342387 9.780355 5.427445 2.061982 12.030258 3.361967 11.403907 10.471376 5.817106 2.253151 2.673190 12.539384 12.307607 7.101599 8.418228 3.178300 10.623575 0.000000 8.869897 5.779805 7.740247 8.118477 10.361325 3.518624 12.607623 0.989922 10.615421 3.171744 8.332472 5.471894 7.572881 6.521791 7.895369 6.141485 9.707281 4.121933 6.505962 8.407706 10.342246 4.125979 5.428227 9.780202 12.030177 2.062001 11.403741 3.362884 5.818160 10.471230 12.539376 12.307385 2.253132 2.673216 8.418075 7.101952 10.624203 3.178687 13.484189 0.000000 C16H14N2O8 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 0 348.1797999999998 AuxInfo=1/0/N:21,22,24,23,25,26,17,18,20,19,11,12,13,14,15,16,9,10,7,8,4,3,1,2,5,6/E:(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)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,23.1,24.1/rA:40O1O1OOOOOONNC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;;s5;s6;;;s11;s12;s1s11s14;s2s12s13;s9s11;s10s12;s3s14;s4s13;s17;s18;s19s22;s20s21;s7s9;s8s10;s21;s22;s23;s24;s25;s25;s26;s26;s3;s4;s5;s6;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3580109 0.1328813 0.1023595 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= 17020 NPrTT= 88998 LenC2= 14126 LenP2D= 44417. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 1.19D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 273 273 273 273 273 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1327.28629446434 -1327.39420097598 -0.107906511638 -1327.50952603187 -0.115325055899 -1326.62256824891 0.886957782963 -1327.61340154372 -0.990833294807 -1327.67198566549 -0.058584121772 -1327.68667859319 -0.014692927702 -1327.68779206808 -0.001113474887 -1327.68786316945 -0.000071101374 -1327.68786242685 0.000000742608 -1327.68787920424 -0.000016777398 -1327.68802121077 -0.000142006527 -1327.68802175642 -0.000000545646 -1327.68802137618 0.000000380242 -1327.68802188657 -0.000000510398 -1327.68802192505 -0.000000038479 -1327.68802192742 -0.000000002369 -1327.68802192793 -0.000000000510 -1327.68802192801 -0.000000000080 -1327.68802192797 0.000000000045 -1327.68802193 20 1.321864281826e+03 -7.871570411401e+03 2.841521038275e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=878307142. IVT= 271966 IEndB= 271966 NGot= 2818572288 MDV= 1952333787 LenX= 1952333787 LenY= 1952250402 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= 41616 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 2818571596 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=878047226. 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= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.82D-14 1.00D-09 XBig12= 3.64D+03 5.46D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.82D-14 1.00D-09 XBig12= 7.63D+02 4.32D+00. 120 vectors produced by pass 2 Test12= 1.82D-14 1.00D-09 XBig12= 2.95D+00 1.25D-01. 120 vectors produced by pass 3 Test12= 1.82D-14 1.00D-09 XBig12= 1.77D-03 3.39D-03. 104 vectors produced by pass 4 Test12= 1.82D-14 1.00D-09 XBig12= 5.54D-07 4.50D-05. 25 vectors produced by pass 5 Test12= 1.82D-14 1.00D-09 XBig12= 5.15D-11 5.14D-07. 3 vectors produced by pass 6 Test12= 1.82D-14 1.00D-09 XBig12= 9.07D-15 5.96D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 612 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 284.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 454.733 30.122 279.326 -0.003 0.020 117.959 1064.049 116.451 746.762 0.006 0.053 199.342 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3676.800S Fri Aug 4 14:42:16 2017 -18.80535 -18.80533 -18.78068 -18.78068 -18.77508 -18.77498 -18.76211 -18.76207 -14.07200 -14.07197 -9.99667 -9.99664 -9.99591 -9.99590 -9.98289 -9.98285 -9.96868 -9.96866 -9.93863 -9.93861 -9.93331 -9.93329 -9.92847 -9.92845 -9.92308 -9.92307 -0.99891 -0.99883 -0.97769 -0.97680 -0.94078 -0.94040 -0.93842 -0.93809 -0.83046 -0.82809 -0.79191 -0.77624 -0.73591 -0.70543 -0.69535 -0.69402 -0.63899 -0.62592 -0.61430 -0.59863 -0.58910 -0.55015 -0.54223 -0.51406 -0.50614 -0.49504 -0.48757 -0.48362 -0.48074 -0.47972 -0.47918 -0.45162 -0.44315 -0.44157 -0.42716 -0.41475 -0.40762 -0.40683 -0.40454 -0.38980 -0.38183 -0.38109 -0.37770 -0.37196 -0.36213 -0.36036 -0.35749 -0.34826 -0.33920 -0.33744 -0.31033 -0.31025 -0.30632 -0.30437 -0.30195 -0.29623 -0.26310 -0.26107 -0.25175 -0.24999 -0.24878 -0.24591 -0.23557 -0.23427 -0.21948 -0.21034 -0.19227 -0.18047 -0.13527 -0.08571 -0.06165 -0.04661 -0.01054 0.00241 0.00532 0.01174 0.03650 0.03656 0.06747 0.06831 0.08055 0.08545 0.09293 0.09485 0.09707 0.11027 0.11432 0.12394 0.13141 0.13318 0.13642 0.14164 0.14670 0.15470 0.16283 0.16367 0.17111 0.18838 0.19421 0.20470 0.20476 0.20771 0.21196 0.22511 0.23291 0.23566 0.24597 0.24763 0.26048 0.26530 0.27148 0.27994 0.28131 0.28272 0.29292 0.29916 0.31034 0.31046 0.31525 0.31695 0.31957 0.33130 0.33133 0.34293 0.34424 0.35374 0.35553 0.36372 0.36680 0.36766 0.37602 0.37976 0.39109 0.39352 0.39411 0.40125 0.40712 0.41439 0.41696 0.43336 0.43381 0.44507 0.45485 0.47143 0.47188 0.48055 0.48425 0.49140 0.50354 0.50849 0.52518 0.52610 0.54123 0.54738 0.55340 0.56906 0.57553 0.58832 0.59024 0.60338 0.61520 0.62084 0.62464 0.63533 0.64489 0.65224 0.65985 0.66032 0.67630 0.69028 0.69749 0.70504 0.72316 0.72542 0.73520 0.73552 0.74373 0.76234 0.76428 0.77961 0.78377 0.80119 0.80359 0.82985 0.84241 0.84408 0.85517 0.85736 0.86741 0.87061 0.89472 0.90223 0.91920 0.92299 0.92476 0.93871 0.96207 0.96622 0.96759 0.98220 0.99277 1.01055 1.02781 1.02929 1.04831 1.05620 1.06482 1.07979 1.08378 1.10437 1.11057 1.11265 1.11496 1.14169 1.14189 1.15903 1.19797 1.21168 1.21341 1.22323 1.28241 1.30177 1.32170 1.33282 1.42736 1.43465 1.47975 1.48237 1.57813 1.58435 1.67947 1.73060 1.74073 1.75397 1.79203 1.80135 22.22041 22.44527 22.47671 22.47691 22.52251 22.55975 22.57805 22.59392 22.62170 22.63412 22.70773 22.71145 22.72278 22.73829 22.78673 22.79348 31.50583 31.50773 41.42525 41.42536 41.48672 41.48803 41.54792 41.55235 41.56119 41.57546 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 O O O O O O O O N N 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 -0.310421 -0.310377 -0.380875 -0.381048 -0.383393 -0.383335 -0.483209 -0.483174 -0.069441 -0.069454 0.133827 0.133712 0.072076 0.071469 0.033242 0.033268 0.290605 0.290693 0.072898 0.072862 -0.316227 -0.316247 -0.383054 -0.383074 -0.409086 -0.409066 0.287618 0.287568 0.262750 0.262743 0.255856 0.231955 0.255851 0.231944 0.387860 0.388020 0.351201 0.351204 0.356132 0.356125 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 O O O O O O O O N N C C C C C C C C C C C C C C C C -0.310421 -0.310377 0.006986 0.006972 -0.032192 -0.032131 -0.127077 -0.127048 -0.069441 -0.069454 0.133827 0.133712 0.072076 0.071469 0.033242 0.033268 0.290605 0.290693 0.072898 0.072862 -0.028609 -0.028679 -0.120304 -0.120331 0.078724 0.078728 0.00000 -5.17465212e-04 1.59356221e-03 5.48781471e-01 4.54732626e+02 3.01216722e+01 2.79325958e+02 -3.18548535e-03 2.00824855e-02 1.17959273e+02 -2.8856 -0.0004 0.0003 0.0005 6.6040 7.0491 23.6577 51.5497 53.5810 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.6209 51.5412 53.5798 67.8434 78.7286 95.6953 95.7949 106.5408 125.7040 131.6399 131.9828 149.0431 163.4729 175.4679 177.3703 203.2297 212.4369 253.7059 279.2430 284.2518 316.8339 335.5146 347.8552 377.0104 397.3195 407.5213 408.4163 420.1343 424.5876 431.9516 436.7396 453.2875 461.7632 477.7219 491.0364 505.8242 532.3701 552.0916 569.0040 580.3107 585.6854 604.8314 661.0509 667.5894 700.5677 717.9137 743.6861 778.3363 781.0991 784.2529 836.8691 838.0434 841.0080 845.2626 869.7413 873.9651 928.7519 929.4305 959.2302 963.3670 978.3373 1013.0905 1014.7483 1029.9494 1037.7560 1088.6862 1135.1188 1147.4199 1169.2714 1170.1890 1188.3442 1203.8689 1235.9168 1237.4693 1254.7933 1262.5468 1281.8471 1291.6662 1304.5417 1314.5729 1320.5325 1350.3323 1364.1674 1367.9585 1380.2452 1382.0938 1392.8608 1408.7439 1418.1111 1419.4004 1446.0158 1446.2291 1467.6387 1473.1166 1521.3012 1531.3217 1585.0092 1589.8201 1595.9114 1621.5928 2483.2835 2491.3536 3008.1633 3008.2526 3076.8650 3076.8763 3152.6508 3152.6892 3177.6752 3177.7339 3356.0465 3356.0699 3576.7908 3576.7941 6.6794 6.7007 6.1504 6.3117 6.3769 4.7851 5.3945 7.1310 5.2379 1.4669 1.4228 4.2651 3.7775 7.1423 4.0057 7.6369 4.8153 4.3876 7.9282 5.0827 4.0738 4.1597 3.8794 5.9757 3.5947 1.3834 1.2255 9.3877 7.7254 6.1762 6.6284 5.3044 7.0465 6.5541 5.1315 5.2208 6.5182 4.5927 4.9748 5.9468 4.5567 4.3433 6.2222 6.7307 6.3398 7.0025 8.2597 10.9884 7.9872 7.2916 1.5489 1.5933 7.7994 7.1113 6.3743 6.1438 4.6060 3.5177 1.6112 1.3336 3.1077 1.0615 1.0611 1.7474 1.7108 2.8690 3.3632 1.9631 1.3481 3.1288 1.5692 1.5999 1.3078 1.2874 1.8616 1.6954 4.3550 3.4362 2.7159 1.5360 1.5532 4.0606 1.6818 2.0037 1.5612 1.3333 3.8855 6.8387 7.1331 5.9254 1.1060 1.1127 2.9205 2.2532 6.2895 8.2972 2.4708 2.6927 6.7173 7.0051 1.0744 1.0738 1.0555 1.0555 1.1105 1.1105 1.0894 1.0894 1.0967 1.0967 1.0672 1.0672 1.0671 1.0671 0.0022 0.0105 0.0104 0.0171 0.0233 0.0258 0.0292 0.0477 0.0488 0.0150 0.0146 0.0558 0.0595 0.1296 0.0742 0.1858 0.1280 0.1664 0.3642 0.2420 0.2409 0.2759 0.2766 0.5004 0.3343 0.1354 0.1204 0.9763 0.8205 0.6790 0.7449 0.6421 0.8852 0.8813 0.7290 0.7870 1.0884 0.8248 0.9490 1.1799 0.9209 0.9361 1.6020 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