Gaussian 09 GINC-KIMIK2069 CBGUSER 000103062 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 264.1940999999998 0 1 AuxInfo=1/0/N:20,21,17,19,18,16,15,14,13,9,8,10,7,6,5,12,11,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1,21.1/rA:37O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3CC3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s5;s3s5;;s8;s4s6;s1s5s8;s2s6s9;s7;s10s13;s8;s9;s3;s15;s16s18;s17;s4;s13;s14;s3;s15;s16;s4;s17;s17;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25848.inp" -scrdir="/scratch/" chk=000103062.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000103062 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 16 16 14 14 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 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 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 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 3 3 4 4 4 5 5 5 6 6 7 8 8 8 9 9 10 13 13 14 15 15 16 16 17 17 17 18 18 19 20 20 20 21 21 21 11 12 7 17 24 10 21 27 6 7 11 10 12 13 9 11 15 12 16 14 14 22 23 18 25 19 26 20 28 29 19 30 31 32 33 34 35 36 37 1.2245 1.2246 1.4138 1.4176 1.0123 1.4138 1.4175 1.0119 1.3965 1.4 1.4772 1.3999 1.4772 1.3952 1.3965 1.4772 1.4002 1.4771 1.4 1.3952 1.3935 1.0855 1.0856 1.3952 1.0866 1.3951 1.0867 1.5154 1.0964 1.0965 1.3935 1.0861 1.0862 1.0955 1.0954 1.0946 1.0956 1.0954 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 17 10 10 21 6 6 7 5 5 10 3 3 5 9 9 11 8 8 12 4 4 6 1 1 5 2 2 6 7 7 14 10 10 13 8 8 18 9 9 19 3 3 3 20 20 28 15 15 19 16 16 18 17 17 17 32 32 33 4 4 4 35 35 36 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 17 24 24 21 27 27 7 11 11 10 12 12 5 13 13 11 15 15 12 16 16 6 14 14 5 8 8 6 9 9 14 22 22 13 23 23 18 25 25 19 26 26 20 28 29 28 29 29 19 30 30 18 31 31 32 33 34 33 34 34 35 36 37 36 37 37 122.4631 117.9964 119.5395 122.4646 118.5882 118.9472 119.9093 120.4851 119.6056 119.9206 120.4696 119.6098 123.1535 116.8611 119.9854 120.4832 119.9175 119.5993 120.4773 119.9186 119.6041 123.1582 116.8572 119.9846 122.3394 118.6235 119.037 122.332 118.6201 119.0478 120.1038 123.351 116.5451 120.0964 123.244 116.6596 119.9784 121.4804 118.5413 119.9782 121.4798 118.542 109.7246 111.202 111.259 108.0726 107.7764 108.6895 120.0951 119.9492 119.9557 120.1122 119.9487 119.9391 111.158 111.1458 110.4559 107.7459 108.1118 108.0967 109.3573 112.1364 112.1393 106.5352 106.5317 109.8313 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 24 24 7 7 7 24 24 24 21 21 27 27 10 10 10 27 27 27 7 7 11 11 6 6 11 11 6 6 7 7 5 5 12 12 5 5 10 10 3 3 5 5 11 11 15 15 9 9 15 15 9 9 11 11 8 8 16 16 8 8 12 12 4 4 6 6 7 7 22 22 8 8 25 25 9 9 26 26 3 3 3 28 28 28 29 29 29 15 15 30 30 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 7 7 7 7 17 17 17 17 17 17 10 10 10 10 21 21 21 21 21 21 6 6 6 6 7 7 7 7 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 9 9 9 9 11 11 11 11 15 15 15 15 12 12 12 12 16 16 16 16 14 14 14 14 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 19 19 19 19 5 13 5 13 20 28 29 20 28 29 6 14 6 14 35 36 37 35 36 37 10 12 10 12 3 13 3 13 1 8 1 8 4 14 4 14 2 9 2 9 14 22 14 22 12 16 12 16 1 5 1 5 18 25 18 25 2 6 2 6 19 26 19 26 13 23 13 23 10 23 10 23 19 30 19 30 18 31 18 31 32 33 34 32 33 34 32 33 34 16 31 16 31 179.9954 -0.0028 0.3669 -179.6313 178.9352 -61.5554 59.7583 -1.4418 118.0677 -120.6187 179.9463 -0.0437 -0.0002 -179.9902 -179.9679 62.0902 -62.0285 -0.0216 -117.9635 117.9178 -0.0283 179.9594 179.9713 -0.0409 -179.9748 0.0234 0.0256 -179.9762 -179.9123 0.0271 0.0873 -179.9733 -179.9755 0.0142 0.0367 -179.9736 179.9899 0.0359 -0.0223 -179.9763 179.994 0.0959 -0.0043 -179.9024 0.0036 179.9891 -179.9807 0.0047 179.9336 -0.008 -0.082 179.9764 0.0047 179.9969 -179.9798 0.0124 -179.9726 -0.0169 0.0419 179.9976 -0.0046 179.9978 179.981 -0.0166 179.9952 -0.0367 0.0049 179.973 -0.0099 -179.98 179.895 -0.0751 -0.0144 -179.998 179.9933 0.0096 -0.005 -179.994 179.9927 0.0037 -59.9211 60.087 -179.9305 178.6704 -61.3215 58.661 61.3742 -178.6177 -58.6352 0.0145 -179.9965 179.9981 -0.0129 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 208 222 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 37 37 37 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= 12561 NPrTT= 64750 LenC2= 11079 LenP2D= 35689. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 1.13D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00562 0.01068 0.01113 0.01357 0.01384 0.01460 0.01480 0.01483 0.01533 0.01555 0.01637 0.01756 0.01793 0.01848 0.01885 0.01910 0.01944 0.02075 0.02115 0.02120 0.02122 0.02155 0.02157 0.02158 0.02160 0.02166 0.02166 0.04648 0.05662 0.05734 0.05742 0.06098 0.07385 0.07853 0.09107 0.12746 0.13919 0.14411 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16005 0.16022 0.16086 0.16209 0.21684 0.21980 0.22000 0.22271 0.22427 0.22519 0.22714 0.24495 0.24536 0.24888 0.25000 0.25000 0.25000 0.25235 0.29704 0.30814 0.31178 0.32366 0.33300 0.34084 0.34133 0.34184 0.34193 0.34199 0.34269 0.34353 0.34530 0.34719 0.35203 0.35231 0.35261 0.35330 0.35355 0.35489 0.39787 0.40253 0.41097 0.41904 0.42276 0.42854 0.43379 0.44228 0.44899 0.45348 0.45805 0.45821 0.46051 0.46058 0.46631 0.48381 0.51809 0.72642 0.75784 0.88499 0.94020 RFO step: Lambda=-7.84931471D-06. 1 2 3 0.00207853 0.00000197 0.00000000 0.00000147 0.00000085 0.00000085 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 2.46386 2.46479 2.59666 2.77264 1.97771 2.59822 2.75900 1.97762 2.73521 2.73041 2.76907 2.72946 2.76779 2.72296 2.69297 2.80130 2.68279 2.79992 2.68285 2.72156 2.61993 2.06692 2.06755 2.65756 2.06751 2.65736 2.06752 2.90651 2.09918 2.09901 2.68579 2.07020 2.07014 2.08739 2.08747 2.08570 2.08172 2.09499 2.09498 2.18125 1.97795 2.12398 2.17634 1.97198 2.13487 2.09397 2.10399 2.08523 2.09475 2.10597 2.08246 2.11237 2.10300 2.06781 2.10741 2.08811 2.08767 2.10649 2.08887 2.08783 2.10783 2.10680 2.06856 2.13364 2.07844 2.07111 2.13229 2.07949 2.07140 2.12106 2.08232 2.07981 2.12022 2.08167 2.08129 2.09927 2.05885 2.12506 2.09914 2.05867 2.12538 1.92248 1.92543 1.92519 1.91223 1.91203 1.86564 2.09570 2.09499 2.09250 2.09528 2.09535 2.09256 1.93687 1.93695 1.92578 1.88810 1.88738 1.88712 1.89440 1.95808 1.95806 1.88215 1.88217 1.88610 -3.14150 0.00034 0.00219 -3.13915 3.13578 -1.03419 1.02297 -0.00808 2.10514 -2.12089 3.14132 -0.00068 -0.00089 3.14030 3.14154 1.06351 -1.06359 0.00062 -2.07741 2.07867 0.00018 -3.14127 -3.14143 0.00031 3.14129 -0.00055 -0.00029 3.14106 -3.14042 -0.00076 0.00115 3.14081 3.14144 0.00024 -0.00029 -3.14149 3.13946 0.00037 -0.00199 -3.14108 -3.14134 0.00088 0.00050 -3.14048 0.00014 -3.14134 3.14153 0.00005 3.14027 0.00054 -0.00113 -3.14085 0.00003 -3.14156 3.14143 -0.00016 -3.13976 -0.00060 0.00172 3.14088 -0.00010 3.14153 -3.14158 0.00005 -3.14150 -0.00031 -0.00030 3.14089 -0.00007 -3.14126 3.14090 -0.00028 -0.00007 3.14156 3.14152 -0.00003 0.00006 -3.14157 -3.14158 -0.00002 -1.05076 1.04926 3.14071 3.11134 -1.07182 1.01962 1.06991 -3.11326 -1.02181 0.00003 -3.14153 3.14158 0.00002 -0.00007 0.00001 0.00020 0.00005 -0.00019 -0.00002 0.00006 0.00012 0.00032 -0.00029 -0.00032 0.00090 0.00057 0.00011 0.00008 0.00007 0.00001 0.00014 0.00003 0.00029 -0.00002 -0.00001 0.00003 0.00016 0.00003 0.00016 0.00005 0.00011 0.00010 0.00009 0.00007 0.00005 0.00005 0.00005 0.00005 0.00007 0.00006 0.00010 0.00009 0.00019 -0.00003 -0.00016 -0.00010 0.00006 0.00004 0.00044 0.00045 -0.00089 -0.00041 -0.00043 0.00085 -0.00059 0.00066 -0.00007 -0.00003 0.00003 0.00000 0.00016 -0.00003 -0.00013 0.00064 -0.00046 -0.00018 -0.00042 0.00051 -0.00009 0.00052 -0.00046 -0.00005 0.00000 0.00000 0.00000 0.00022 -0.00013 -0.00009 0.00001 -0.00005 0.00004 0.00004 -0.00005 0.00002 0.00006 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 -0.00003 0.00000 0.00003 -0.00003 0.00000 0.00003 -0.00002 -0.00002 -0.00001 0.00002 0.00001 0.00002 0.00000 0.00004 0.00002 -0.00001 0.00000 -0.00006 -0.00002 -0.00003 -0.00005 -0.00006 0.00000 0.00001 -0.00002 0.00003 0.00004 0.00001 0.00003 0.00005 0.00006 0.00008 0.00002 0.00000 0.00003 -0.00001 -0.00003 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00003 -0.00002 -0.00004 -0.00003 -0.00008 0.00003 -0.00007 0.00004 0.00004 0.00002 0.00005 0.00003 0.00010 -0.00003 0.00009 -0.00004 0.00003 0.00001 0.00002 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00008 -0.00003 0.00006 -0.00004 0.00000 0.00000 0.00001 0.00001 -0.00010 0.00003 -0.00008 0.00004 0.00001 0.00000 0.00000 -0.00001 -0.00004 -0.00002 -0.00002 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00012 0.00011 -0.00032 0.00064 0.00010 -0.00039 0.00057 0.00029 0.00041 0.00054 -0.00028 0.00118 0.00039 0.00038 -0.00019 0.00002 0.00011 0.00004 0.00012 0.00051 -0.00055 0.00006 0.00008 -0.00005 0.00007 -0.00005 0.00008 -0.00009 0.00010 0.00004 0.00004 0.00000 0.00000 -0.00006 -0.00005 0.00001 -0.00017 0.00003 0.00003 0.00046 0.00028 -0.00073 0.00007 0.00020 -0.00027 0.00040 0.00043 -0.00082 -0.00039 -0.00042 0.00081 -0.00032 0.00062 -0.00030 0.00004 -0.00001 -0.00003 0.00023 -0.00005 -0.00019 0.00078 -0.00049 -0.00029 -0.00004 0.00021 -0.00019 0.00086 -0.00077 -0.00009 0.00014 -0.00050 0.00037 0.00045 -0.00065 0.00021 0.00006 -0.00051 0.00045 0.00008 -0.00051 0.00043 -0.00002 -0.00017 -0.00028 0.00028 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-0.00042 -0.00039 0.00042 -0.00040 -0.00042 0.00018 -0.00027 0.00030 -0.00015 0.00034 -0.00007 0.00023 0.00032 -0.00009 0.00037 -0.00008 -0.00010 0.00044 -0.00004 -0.00001 0.00036 0.00004 0.00036 0.00004 0.00039 0.00017 0.00020 0.00009 0.00011 0.00011 0.00019 0.00018 0.00017 0.00031 0.00021 0.00020 -0.00004 -0.00002 0.00006 -0.00017 0.00024 -0.00007 0.00017 0.00019 -0.00036 0.00008 0.00008 -0.00016 -0.00027 0.00044 -0.00017 0.00010 0.00003 -0.00013 0.00014 0.00001 -0.00014 0.00002 0.00015 -0.00017 -0.00024 0.00050 -0.00026 -0.00019 0.00044 -0.00025 0.00003 0.00035 -0.00038 0.00006 0.00024 -0.00029 0.00003 0.00018 -0.00021 0.00003 0.00019 -0.00022 0.00022 0.00021 0.00027 -0.00025 -0.00022 -0.00024 -0.00005 -0.00001 0.00007 -0.00004 -0.00002 0.00006 0.00008 0.00009 -0.00007 -0.00006 -0.00004 0.00000 0.00025 0.00013 0.00009 -0.00018 -0.00019 -0.00012 0.00019 0.00031 0.00004 0.00015 0.00091 0.00088 0.00088 0.00108 0.00105 0.00105 0.00044 0.00070 0.00088 0.00115 0.00029 0.00028 0.00028 -0.00019 -0.00021 -0.00021 -0.00018 -0.00031 -0.00019 -0.00032 0.00032 0.00021 0.00033 0.00021 0.00025 0.00033 0.00024 0.00033 0.00034 0.00007 0.00046 0.00020 0.00176 0.00001 0.00164 -0.00011 -0.00024 -0.00032 -0.00012 -0.00021 -0.00026 -0.00028 -0.00013 -0.00014 0.00004 -0.00004 -0.00010 -0.00018 0.00006 0.00001 0.00020 0.00014 -0.00142 0.00028 -0.00140 0.00030 0.00012 0.00005 0.00011 0.00003 -0.00025 -0.00009 0.00001 0.00017 0.00001 -0.00015 0.00010 -0.00006 0.00004 -0.00002 0.00010 0.00004 -0.00002 -0.00004 0.00006 0.00004 0.00019 0.00022 0.00024 -0.00005 -0.00002 0.00000 0.00052 0.00055 0.00056 -0.00006 -0.00004 0.00000 0.00002 -0.00025 -0.00025 0.00015 0.00022 -0.00029 0.00004 0.00017 -0.00012 0.00059 0.00027 0.00002 0.00103 0.00072 0.00032 0.00004 0.00033 0.00002 0.00041 0.00004 0.00041 -0.00011 0.00002 0.00007 0.00031 0.00011 0.00031 0.00012 0.00030 0.00026 0.00024 0.00013 0.00012 0.00011 0.00013 0.00013 0.00018 0.00014 0.00024 0.00023 0.00042 0.00025 -0.00067 -0.00010 0.00044 -0.00034 0.00056 0.00062 -0.00118 -0.00031 -0.00034 0.00065 -0.00059 0.00106 -0.00047 0.00013 0.00003 -0.00016 0.00037 -0.00004 -0.00033 0.00080 -0.00034 -0.00046 -0.00027 0.00072 -0.00045 0.00067 -0.00033 -0.00034 0.00017 -0.00015 -0.00002 0.00050 -0.00041 -0.00009 0.00008 -0.00033 0.00025 0.00011 -0.00032 0.00021 0.00019 0.00004 -0.00001 0.00004 0.00007 -0.00034 -0.00009 -0.00006 0.00015 -0.00009 -0.00006 0.00015 -0.00012 -0.00011 -0.00013 0.00016 0.00011 0.00011 0.00007 0.00001 -0.00004 0.00017 0.00017 -0.00037 -0.00021 -0.00027 -0.00051 -0.00057 -0.00004 0.00016 -0.00025 0.00029 0.00048 0.00008 0.00065 0.00100 0.00142 0.00176 0.00046 0.00019 0.00070 -0.00037 -0.00063 -0.00013 -0.00011 -0.00033 0.00005 -0.00017 -0.00022 -0.00017 -0.00038 -0.00032 -0.00130 0.00082 -0.00115 0.00098 0.00066 0.00032 0.00088 0.00054 0.00307 -0.00065 0.00285 -0.00087 0.00029 0.00004 0.00024 -0.00002 -0.00017 -0.00035 0.00007 -0.00011 0.00141 -0.00065 0.00116 -0.00089 -0.00001 -0.00003 0.00023 0.00021 -0.00278 0.00082 -0.00260 0.00100 0.00016 0.00008 -0.00002 -0.00010 -0.00060 -0.00029 -0.00026 0.00005 -0.00002 -0.00033 0.00023 -0.00008 0.00009 0.00002 0.00010 0.00003 -0.00009 -0.00006 0.00000 0.00003 0.00009 0.00014 0.00012 -0.00010 -0.00005 -0.00007 0.00025 0.00030 0.00028 -0.00004 -0.00007 0.00003 0.00000 2.46360 2.46454 2.59681 2.77286 1.97742 2.59826 2.75917 1.97749 2.73580 2.73069 2.76909 2.73049 2.76852 2.72328 2.69300 2.80163 2.68281 2.80033 2.68289 2.72197 2.61982 2.06695 2.06762 2.65788 2.06761 2.65767 2.06763 2.90681 2.09944 2.09925 2.68593 2.07032 2.07026 2.08752 2.08759 2.08588 2.08185 2.09524 2.09522 2.18167 1.97821 2.12331 2.17624 1.97241 2.13453 2.09453 2.10461 2.08405 2.09444 2.10563 2.08311 2.11178 2.10406 2.06734 2.10755 2.08813 2.08750 2.10686 2.08883 2.08750 2.10863 2.10646 2.06810 2.13338 2.07915 2.07066 2.13296 2.07916 2.07107 2.12123 2.08216 2.07979 2.12073 2.08126 2.08120 2.09935 2.05852 2.12531 2.09926 2.05835 2.12558 1.92267 1.92546 1.92518 1.91227 1.91211 1.86530 2.09561 2.09493 2.09265 2.09519 2.09529 2.09270 1.93674 1.93684 1.92564 1.88826 1.88749 1.88723 1.89447 1.95809 1.95802 1.88232 1.88234 1.88573 3.14148 0.00008 0.00168 -3.13972 3.13574 -1.03404 1.02272 -0.00779 2.10562 -2.12081 -3.14122 0.00032 0.00052 -3.14113 -3.14118 1.06371 -1.06290 0.00026 -2.07804 2.07854 0.00007 3.14158 -3.14138 0.00013 3.14107 -0.00071 -0.00067 3.14074 3.14146 0.00006 0.00001 -3.14139 -3.14108 0.00056 0.00059 -3.14095 -3.14066 -0.00027 0.00086 3.14124 -3.14104 0.00091 0.00073 -3.14049 -0.00004 3.14149 -3.14158 -0.00006 -3.14151 -0.00011 0.00003 3.14144 0.00002 -3.14159 -3.14153 0.00005 3.14065 0.00022 -0.00088 -3.14130 0.00006 -3.14157 3.14159 -0.00005 3.14108 -0.00060 -0.00056 3.14094 -0.00009 3.14159 3.14113 -0.00037 0.00002 3.14158 -3.14156 0.00000 -0.00003 3.14156 -3.14158 0.00001 -1.05066 1.04940 3.14083 3.11124 -1.07188 1.01955 1.07016 -3.11296 -1.02153 -0.00001 3.14159 -3.14158 0.00002 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000895 0.000185 0.007029 0.002079 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.140983e-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 1 2 3 3 3 4 4 4 5 5 5 6 6 7 8 8 8 9 9 10 13 13 14 15 15 16 16 17 17 17 18 18 19 20 20 20 21 21 21 11 12 7 17 24 10 21 27 6 7 11 10 12 13 9 11 15 12 16 14 14 22 23 18 25 19 26 20 28 29 19 30 31 32 33 34 35 36 37 1.3038 1.3043 1.3741 1.4672 1.0466 1.3749 1.46 1.0465 1.4474 1.4449 1.4653 1.4444 1.4647 1.4409 1.4251 1.4824 1.4197 1.4817 1.4197 1.4402 1.3864 1.0938 1.0941 1.4063 1.0941 1.4062 1.0941 1.5381 1.1108 1.1107 1.4213 1.0955 1.0955 1.1046 1.1046 1.1037 1.1016 1.1086 1.1086 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0009|-DE/DX = 0.0006|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001 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 7 7 17 10 10 21 6 6 7 5 5 10 3 3 5 9 9 11 8 8 12 4 4 6 1 1 5 2 2 6 7 7 14 10 10 13 8 8 18 9 9 19 3 3 3 20 20 28 15 15 19 16 16 18 17 17 17 32 32 33 4 4 4 35 35 36 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 17 24 24 21 27 27 7 11 11 10 12 12 5 13 13 11 15 15 12 16 16 6 14 14 5 8 8 6 9 9 14 22 22 13 23 23 18 25 25 19 26 26 20 28 29 28 29 29 19 30 30 18 31 31 32 33 34 33 34 34 35 36 37 36 37 37 124.9766 113.3283 121.6951 124.695 112.9859 122.3191 119.9755 120.5498 119.4746 120.0205 120.6633 119.3163 121.0299 120.4932 118.4769 120.7458 119.6397 119.6144 120.6928 119.6834 119.6238 120.7695 120.7108 118.5197 122.2486 119.0856 118.6656 122.1711 119.1461 118.6826 121.5275 119.3081 119.1644 121.4799 119.2712 119.2489 120.2792 117.9637 121.7571 120.2721 117.9528 121.7751 110.1498 110.3189 110.3054 109.5628 109.5514 106.8932 120.0748 120.034 119.8912 120.0507 120.0547 119.8946 110.9742 110.9789 110.3389 108.1803 108.1388 108.124 108.5409 112.1897 112.1886 107.8393 107.8406 108.0656 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = 0.0005|-DE/DX = -0.0009|-DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = 0.0008|-DE/DX = -0.0006|-DE/DX = 0.0007|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0006|-DE/DX = -0.0005|-DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = 0.0005|-DE/DX = -0.0001|-DE/DX = 0.0005|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 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 17 17 24 24 7 7 7 24 24 24 21 21 27 27 10 10 10 27 27 27 7 7 11 11 6 6 11 11 6 6 7 7 5 5 12 12 5 5 10 10 3 3 5 5 11 11 15 15 9 9 15 15 9 9 11 11 8 8 16 16 8 8 12 12 4 4 6 6 7 7 22 22 8 8 25 25 9 9 26 26 3 3 3 28 28 28 29 29 29 15 15 30 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 7 7 7 7 17 17 17 17 17 17 10 10 10 10 21 21 21 21 21 21 6 6 6 6 7 7 7 7 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 9 9 9 9 11 11 11 11 15 15 15 15 12 12 12 12 16 16 16 16 14 14 14 14 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 19 19 19 5 13 5 13 20 28 29 20 28 29 6 14 6 14 35 36 37 35 36 37 10 12 10 12 3 13 3 13 1 8 1 8 4 14 4 14 2 9 2 9 14 22 14 22 12 16 12 16 1 5 1 5 18 25 18 25 2 6 2 6 19 26 19 26 13 23 13 23 10 23 10 23 19 30 19 30 18 31 18 31 32 33 34 32 33 34 32 33 34 16 31 16 180.0055 0.0197 0.1256 -179.8602 179.6669 -59.2549 58.6117 -0.4627 120.6155 -121.5179 -180.0159 -0.039 -0.0512 -180.0743 -180.0028 60.9348 -60.9393 0.0357 -119.0268 119.0991 0.0104 180.0185 -179.9904 0.0177 179.9826 -0.0313 -0.0165 179.9696 180.067 -0.0438 0.0661 -180.0447 -180.0088 0.0138 -0.0167 -179.9941 -180.1222 0.0214 -0.1142 180.0294 -179.9853 0.0502 0.0286 -179.936 0.0078 180.0142 -180.0035 0.003 -180.0761 0.0312 -0.0648 180.0424 0.0019 -179.9982 -180.0092 -0.0093 180.105 -0.0341 0.0986 -180.0406 -0.0056 -180.0033 180.0008 0.0031 180.0054 -0.0179 -0.0172 179.9595 -0.0042 180.0191 179.9604 -0.0163 -0.0042 179.9983 -180.0041 -0.0016 0.0033 180.0013 -179.9991 -0.0011 -60.2039 60.1183 179.9495 178.2668 -61.411 58.4202 61.3012 -178.3766 -58.5454 0.0016 180.0037 -180.0009 -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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = -0.0001|-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 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 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6.493896 7.030244 4.109504 0.000000 4.547557 7.647762 2.125700 6.561038 4.208224 5.252229 2.850723 6.323989 7.050844 5.278819 4.868804 6.614414 2.932293 4.250115 7.222297 8.453675 1.110838 8.585277 9.132512 2.178015 7.132871 2.384797 4.737612 2.931968 6.967904 9.097433 7.274831 0.000000 4.550073 7.642431 2.125461 6.553491 4.205462 5.247553 2.846508 6.324031 7.049005 5.271723 4.869193 6.610622 2.924024 4.241523 7.223899 8.451923 1.110748 8.586423 9.132135 2.177801 7.123955 2.375235 4.728114 2.936010 6.970995 9.094665 7.268428 1.784604 0.000000 4.879076 6.144269 7.381990 8.275948 5.959789 6.256139 7.190705 3.443743 3.929112 7.676400 4.679611 5.410697 8.434565 8.637448 2.172575 3.439778 8.762427 1.095503 2.184485 8.950165 9.732165 9.371360 9.692656 6.572142 2.530535 4.360570 7.694933 9.345927 9.347922 0.000000 6.144006 4.880333 8.286529 7.369682 6.258029 5.958846 7.679425 3.929844 3.443737 7.187377 5.412155 4.679189 8.637987 8.432662 3.440086 2.172672 9.750057 2.184496 1.095472 10.290719 8.742603 9.693755 9.367994 7.716305 4.360575 2.531047 6.551301 10.222053 10.221577 2.513198 0.000000 3.967237 8.689025 2.738109 8.265166 4.996312 6.369058 4.057229 6.270965 7.394942 6.901935 4.903561 7.464626 4.876352 6.223051 6.695886 8.679731 2.191352 8.083448 8.981193 1.104600 9.120124 4.665697 6.944639 2.622082 6.082630 9.542912 8.766151 3.103624 2.536991 8.592698 10.046058 0.000000 3.962671 8.692913 2.737525 8.270854 4.997740 6.372195 4.059638 6.269494 7.395472 6.907008 4.901814 7.467068 4.881292 6.228880 6.692499 8.680139 2.191441 8.080587 8.980088 1.104640 9.127050 4.670915 6.951319 2.616114 6.077281 9.544370 8.770984 2.538015 3.103536 8.588790 10.045042 1.789353 0.000000 5.266370 9.564958 3.421994 8.753727 5.876083 7.153786 4.662898 7.518142 8.538770 7.416994 6.071605 8.405936 5.090526 6.470300 8.076943 9.888376 2.182622 9.482228 10.308112 1.103708 9.404301 4.543692 6.991646 3.692875 7.517675 10.686394 9.399071 2.508544 2.509129 10.043300 11.391610 1.788129 1.787994 0.000000 8.244256 3.977549 7.572806 2.089966 5.846631 4.536732 6.214858 7.179946 6.177313 3.384257 7.065913 4.722303 5.398070 4.014366 8.532943 6.797801 8.342370 8.980998 8.203774 9.830705 1.101597 6.052826 3.685947 8.165426 9.327313 6.311305 2.375185 8.211672 8.203020 10.068915 8.818401 10.149466 10.156367 10.484409 0.000000 7.681997 4.542509 6.598273 2.140852 5.284330 4.233019 5.317221 7.070155 6.335086 2.878673 6.643527 4.879291 4.289875 2.970468 8.471961 7.224964 7.177360 9.143918 8.589752 8.691367 1.108623 4.777068 2.422506 7.317012 9.120709 6.962572 2.943075 6.868279 7.088332 10.233700 9.346122 9.163113 8.993578 9.252143 1.786286 0.000000 7.681679 4.541038 6.598307 2.140834 5.284290 4.232869 5.317306 7.069731 6.334470 2.878681 6.643452 4.878872 4.290323 2.971020 8.471376 7.224015 7.177450 9.143077 8.588742 8.689658 1.108618 4.777980 2.423895 7.317465 9.120243 6.961483 2.943399 7.098485 6.859645 10.232807 9.344954 8.983790 9.168002 9.250743 1.786297 1.794531 0.000000 0.3637755 0.2735118 0.1565941 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= 234 234 234 234 235 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 12561 NPrTT= 64750 LenC2= 11040 LenP2D= 35441. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 1.18D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 234 234 234 234 234 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -915.856346546195 -915.968244068782 -0.111897522587 -916.050884893772 -0.082640824990 -915.530405450234 0.520479443538 -916.143871673805 -0.613466223571 -916.188251274488 -0.044379600683 -916.189973299768 -0.001722025280 -916.190908891305 -0.000935591537 -916.190985660532 -0.000076769227 -916.190996659580 -0.000010999048 -916.190917693602 0.000078965978 -916.190922573787 -0.000004880185 -916.190918087427 0.000004486360 -916.190922749944 -0.000004662517 -916.190922962046 -0.000000212101 -916.190922967062 -0.000000005017 -916.190922967427 -0.000000000364 -916.190922967499 -0.000000000072 -916.190922967525 -0.000000000026 -916.190922968 19 9.132341955206e+02 -5.349628399583e+03 1.913247412873e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 197220 IEndB= 197220 NGot= 402653184 MDV= 402531411 LenX= 402531411 LenY= 402472406 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. 1.14117192e+00 -3.60829797e-01 3.25396677e-03 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 8 8 7 7 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 0.030438258 0.085387415 0.000156690 -0.030678804 -0.085041138 -0.000073400 -0.027449209 -0.030750074 -0.000200376 -0.004520242 0.033702234 0.000044951 -0.017198047 0.023494284 0.000062828 -0.028812216 -0.007297873 0.000038748 0.027142543 0.055197084 0.000153390 0.006995215 0.004296810 0.000012828 0.002908679 -0.007718260 0.000056607 -0.013837210 -0.059947270 -0.000132969 -0.018576396 -0.068476587 -0.000105600 0.029153276 0.064024210 -0.000044398 0.010872855 -0.032498888 0.000051417 0.028573370 0.018095103 0.000035655 -0.005074184 0.011895719 0.000013655 -0.011626221 -0.006061319 -0.000015515 0.017607437 0.008334429 -0.000411677 -0.001745764 0.012598691 -0.000021646 -0.009579300 -0.008670391 0.000001973 0.002908283 0.008555706 0.000106595 0.007406553 -0.018555809 0.000032032 0.003136784 0.005612444 0.000009986 -0.000936977 -0.006460424 -0.000004586 -0.013465887 0.005173397 -0.000156972 0.007338234 0.002625537 0.000002131 0.004053847 -0.006630650 -0.000000989 -0.013107145 0.007239212 0.000017403 0.006355174 -0.006631783 0.006024678 0.005967188 -0.006956459 -0.005588839 -0.003921926 0.005196133 0.000008784 -0.006238121 -0.001519495 -0.000007494 -0.002048728 0.002801852 -0.005533058 -0.002093283 0.003184080 0.005498980 0.005654591 0.001947357 0.000022790 -0.003259707 -0.004232281 -0.000001157 0.008803459 -0.000972280 0.005435294 0.008853621 -0.000940716 -0.005488741 0.085387415 0.019872817 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -916.223689103412 -916.223740815213 -0.000051711801 -916.223702758175 0.000038057038 -916.223744026170 -0.000041267995 -916.223746649281 -0.000002623111 -916.223746901288 -0.000000252007 -916.223746961361 -0.000000060073 -916.223746964639 -0.000000003277 -916.223746964830 -0.000000000191 -916.223746964874 -0.000000000044 -916.223746964869 0.000000000005 -916.223746965 11 9.117098144970e+02 -5.306685101732e+03 1.892729865239e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 197220 IEndB= 197220 NGot= 402653184 MDV= 402531411 LenX= 402531411 LenY= 402472406 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. (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 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 -18.739798 -18.739215 -14.016484 -14.014095 -9.973366 -9.973141 -9.961612 -9.961130 -9.942819 -9.936185 -9.924214 -9.923768 -9.918540 -9.918301 -9.915869 -9.915590 -9.910700 -9.910413 -9.904977 -9.904932 -9.898182 -0.929482 -0.926925 -0.865036 -0.859851 -0.787166 -0.771188 -0.722950 -0.707576 -0.686352 -0.682963 -0.666617 -0.627811 -0.610824 -0.591944 -0.576531 -0.559194 -0.538786 -0.518385 -0.488653 -0.484846 -0.471363 -0.458194 -0.434509 -0.428542 -0.424839 -0.419700 -0.415900 -0.405140 -0.395110 -0.380279 -0.379388 -0.376712 -0.374356 -0.363796 -0.351279 -0.349050 -0.346746 -0.341638 -0.337053 -0.334988 -0.327001 -0.324302 -0.311058 -0.302802 -0.297119 -0.287408 -0.238057 -0.232983 -0.225943 -0.219913 -0.204861 -0.197496 -0.161686 -0.118920 -0.069477 -0.046039 -0.020203 0.019429 0.028105 0.075944 0.078555 0.085232 0.090365 0.100186 0.104684 0.109983 0.114957 0.126249 0.130293 0.135214 0.147014 0.149882 0.158209 0.161230 0.162789 0.166090 0.173232 0.173371 0.182127 0.184957 0.190714 0.204406 0.210523 0.213944 0.215215 0.225576 0.227698 0.236549 0.244675 0.254325 0.257074 0.264720 0.266519 0.270329 0.275237 0.283415 0.295708 0.296466 0.301742 0.303768 0.307532 0.313187 0.315603 0.319249 0.324094 0.326982 0.341218 0.346516 0.357795 0.360217 0.360518 0.367586 0.369463 0.371574 0.382264 0.388179 0.390551 0.401190 0.403016 0.406801 0.415362 0.419208 0.424888 0.427274 0.437427 0.439600 0.466935 0.483074 0.493376 0.497325 0.500268 0.501280 0.512487 0.520939 0.522685 0.547061 0.553025 0.564981 0.578933 0.588130 0.599036 0.603923 0.624565 0.632662 0.639703 0.646904 0.668369 0.669361 0.682665 0.697563 0.706256 0.757162 0.770199 0.774334 0.801506 0.837156 0.838515 0.849744 0.862255 0.880173 0.892585 0.918374 0.923560 0.939835 0.962991 0.968211 0.971312 0.991275 1.013805 1.026155 1.038993 1.040359 1.043779 1.061524 1.065035 1.069520 1.076486 1.077852 1.089355 1.094917 1.131588 1.136130 1.161592 1.171632 1.192743 1.206405 1.249113 1.251882 1.265258 1.272644 1.306331 1.318725 1.353531 1.378797 1.447778 1.462799 1.495918 1.576818 1.687128 1.757737 22.242595 22.450866 22.516843 22.521243 22.536719 22.579017 22.579798 22.602715 22.623492 22.655528 22.659811 22.709332 22.735032 22.741830 22.756209 22.793716 22.811183 31.524644 31.564060 41.558324 41.589932 29.117552 29.117598 22.045188 22.044643 15.954363 15.954580 15.954902 15.954940 15.959371 15.958013 15.953399 15.953770 15.952416 15.952344 15.951824 15.951993 15.955481 15.955788 15.953258 15.954493 15.956725 2.464918 2.517308 1.889373 1.924506 1.579206 1.563867 1.610646 1.560316 1.620506 1.682596 1.629165 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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 1.13248 0.85925 0.96166 0.89128 1.28930 1.06129 1.02733 0.43185 0.26095 0.41021 1.13248 0.85925 0.96131 0.89204 1.28715 1.06265 1.02905 0.43958 0.25125 0.41127 1.15914 0.83108 0.82064 0.75599 0.97828 0.99256 1.13656 0.12221 0.15179 0.44829 1.15913 0.83113 0.81975 0.74524 1.03422 0.93590 1.13933 0.20474 0.06452 0.45232 1.17423 0.81377 0.73645 0.51765 0.89356 0.90577 0.83658 -0.06266 -0.19386 0.25588 1.17423 0.81378 0.73713 0.50942 0.89960 0.90030 0.83640 -0.08435 -0.18646 0.25635 1.17437 0.81386 0.76283 0.35425 0.93186 0.86519 0.77715 -0.09585 -0.02306 0.18361 1.17434 0.81371 0.75191 0.48460 0.91176 0.92487 0.77557 -0.09303 -0.25791 0.22635 1.17434 0.81371 0.75192 0.48451 0.92465 0.91202 0.77594 -0.06556 -0.28473 0.22637 1.17438 0.81386 0.76300 0.36569 0.93152 0.86278 0.77715 -0.06907 -0.05480 0.18370 1.17450 0.81365 0.77675 0.38280 0.93061 0.85420 0.71942 0.20826 0.11147 0.19430 1.17450 0.81365 0.77672 0.38158 0.92742 0.85770 0.71958 0.25361 0.05678 0.19387 1.17434 0.81399 0.74959 0.56238 0.93943 0.91823 0.76891 0.14545 0.04614 0.26026 1.17434 0.81398 0.74932 0.56234 0.91268 0.94405 0.76887 0.07804 0.11046 0.26086 1.17438 0.81397 0.75496 0.55958 0.92248 0.95613 0.73247 0.05565 0.20283 0.22204 1.17438 0.81397 0.75496 0.55984 0.91513 0.96348 0.73244 0.07346 0.18373 0.22193 1.17430 0.81433 0.73206 0.61952 0.78710 0.90182 0.94858 0.08030 0.08411 0.19302 1.17442 0.81412 0.75586 0.53674 0.93029 0.92796 0.74294 0.04888 0.05609 0.24499 1.17442 0.81412 0.75585 0.53685 0.94432 0.91395 0.74305 0.15476 -0.04991 0.24497 1.17422 0.81434 0.72270 0.70418 0.92860 0.85440 0.93204 0.23046 0.12090 0.22902 1.17423 0.81443 0.73197 0.70081 0.90457 0.83990 0.94950 0.18509 0.14235 0.20688 0.51705 0.23568 0.51616 0.24041 0.45695 0.15776 0.51060 0.19830 0.51057 0.19844 0.45509 0.16876 0.51368 0.27020 0.51373 0.27035 0.51585 0.25124 0.51585 0.25109 0.50891 0.26083 0.50893 0.26104 0.50959 0.26953 0.51156 0.24916 0.51027 0.26149 0.51026 0.26139 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 O O N N 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 -0.325604 -0.326043 -0.396531 -0.386283 0.122636 0.143607 0.255791 0.287834 0.286823 0.251782 -0.165963 -0.155409 -0.378716 -0.374937 -0.394492 -0.393320 -0.335158 -0.232295 -0.232396 -0.710860 -0.649721 0.247264 0.243435 0.385285 0.291104 0.290991 0.376150 0.216111 0.215914 0.232910 0.233057 0.230259 0.230031 0.220875 0.239280 0.228241 0.228349 0.00000 1.65405349e+00 -4.93922126e-01 2.69407478e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.2042 -1.2554 0.0068 4.3876 -96.0700 -110.6918 -127.4906 -6.5726 0.0010 -0.0114 15.3474 0.7257 -16.0731 -6.5726 0.0010 -0.0114 -25.9597 -63.0465 0.2019 31.9324 39.8204 0.0250 -7.0500 0.8926 0.1344 0.0264 -4410.9070 -3392.5476 -153.8379 -65.6464 0.5013 -193.1984 0.7025 0.2091 0.7360 -1310.6823 -937.4312 -674.9179 0.1018 0.0286 -7.2174 0 -916.223747 6.551E-9 1.345E-4 11.4104487,0.5395061,-11.9499549,-4.8865562,0.0007502,-0.0084818 C01 [X(C17H16N2O2)] 1.6540535 -0.4939221 0.0026941 @ 0.000333677 -0.000189532 0.000133639 -0.000372754 0.000133955 0.000177023 -0.000487677 0.000247224 0.000046105 0.000386840 -0.000068342 0.000038928 -0.000056095 0.000073459 0.000076096 -0.000184830 0.000134543 0.000086390 0.000099481 0.000168329 0.000022497 -0.000073160 -0.000100806 0.000047421 -0.000033629 -0.000019443 0.000054553 0.000074970 -0.000554312 0.000011424 0.000184153 0.000387470 -0.000219437 -0.000116958 -0.000069277 -0.000281847 -0.000028315 -0.000307317 0.000000177 0.000174332 0.000174178 -0.000004807 0.000089254 0.000005640 0.000007848 0.000067090 -0.000070876 0.000010764 -0.000166755 0.000158272 0.000006400 -0.000117780 -0.000004687 -0.000003119 -0.000096559 0.000060687 -0.000004611 0.000022343 0.000096811 0.000016610 -0.000083562 0.000049132 0.000013351 -0.000008419 -0.000001131 -0.000008881 0.000002090 -0.000034137 -0.000006169 0.000181242 -0.000083268 -0.000104973 0.000052941 0.000014460 -0.000002808 0.000019563 -0.000057800 -0.000002851 -0.000113340 -0.000016260 -0.000102161 0.000070172 -0.000053325 0.000053330 0.000054203 -0.000039912 -0.000061101 -0.000019627 0.000041424 0.000000170 -0.000043442 -0.000024862 0.000001011 -0.000027307 0.000005586 -0.000049903 -0.000024197 0.000006510 0.000049383 0.000067774 0.000006262 -0.000003179 -0.000028055 -0.000048619 -0.000002395 0.000105600 -0.000016618 0.000053853 0.000096736 -0.000003417 -0.000048728 264.1940999999998 AuxInfo=1/0/N:20,21,17,19,18,16,15,14,13,9,8,10,7,6,5,12,11,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1,21.1/rA:37O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3CC3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s5;s3s5;;s8;s4s6;s1s5s8;s2s6s9;s7;s10s13;s8;s9;s3;s15;s16s18;s17;s4;s13;s14;s3;s15;s16;s4;s17;s17;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000103062 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C17H16N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 264.1940999999998 0 1 AuxInfo=1/0/N:20,21,17,19,18,16,15,14,13,9,8,10,7,6,5,12,11,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1,21.1/rA:37O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3CC3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s5;s3s5;;s8;s4s6;s1s5s8;s2s6s9;s7;s10s13;s8;s9;s3;s15;s16s18;s17;s4;s13;s14;s3;s15;s16;s4;s17;s17;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9756.inp" -scrdir="/scratch/" chk=000103062-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000103062 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 16 16 14 14 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 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 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 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000667 0.000140 0.016393 0.005663 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -7.406521e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1586.0216735172 242 568 242 74 74 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 37 37 37 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 0 264.1940999999998 AuxInfo=1/0/N:20,21,17,19,18,16,15,14,13,9,8,10,7,6,5,12,11,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1,21.1/rA:37O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3CC3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s5;s3s5;;s8;s4s6;s1s5s8;s2s6s9;s7;s10s13;s8;s9;s3;s15;s16s18;s17;s4;s13;s14;s3;s15;s16;s4;s17;s17;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.546283 0.000000 2.577907 6.156556 0.000000 6.154755 2.563190 5.640612 0.000000 2.426109 3.729952 2.454112 3.764998 0.000000 3.729578 2.425031 3.766236 2.451226 1.447413 0.000000 2.876158 4.928547 1.374092 4.266780 1.444872 2.504485 0.000000 2.403430 3.698826 4.357114 5.190195 2.535471 2.912629 3.857855 0.000000 3.698871 2.403945 5.198138 4.347180 2.914466 2.534485 4.359316 1.425057 0.000000 4.929586 2.870547 4.265887 1.374918 2.504615 1.444369 2.891946 4.356956 3.855033 0.000000 1.303816 4.243161 2.875873 4.980416 1.465328 2.529482 2.513632 1.482381 2.527482 3.848265 0.000000 4.242618 1.304310 4.984012 2.866494 2.530322 1.464652 3.848653 2.526179 1.481652 2.510584 2.939182 0.000000 4.314643 5.124064 2.444141 3.715722 2.479782 2.855116 1.440931 5.015042 5.207702 2.466091 3.821288 4.319637 0.000000 5.128568 4.308514 3.714119 2.446849 2.856182 2.479261 2.467317 5.207506 5.013604 1.440187 4.321422 3.818626 1.386408 0.000000 2.819329 4.862916 5.239545 6.580047 3.831970 4.332297 5.021540 1.419671 2.459123 5.776626 2.508552 3.821555 6.290659 6.594175 0.000000 4.862989 2.820263 6.588662 5.227494 4.334166 3.831042 5.779018 2.459696 1.419703 5.018074 3.823067 2.508064 6.593956 6.288354 2.830194 0.000000 3.892628 7.448304 1.467218 6.574694 3.836228 5.024820 2.520373 5.820216 6.651500 5.234526 4.337936 6.340003 2.946605 4.333003 6.648355 8.049045 0.000000 4.225424 5.073560 6.610327 7.180472 4.986290 5.187003 6.281629 2.450827 2.833616 6.597594 3.801717 4.315220 7.465844 7.595499 1.406322 2.449299 8.035041 0.000000 5.073432 4.226240 7.191092 6.598565 5.188841 4.985147 6.600688 2.834380 2.450671 6.278380 4.316710 3.800971 7.596270 7.464262 2.449691 1.406211 8.654595 1.421260 0.000000 4.162690 8.615540 2.464362 7.999557 4.895233 6.230555 3.789288 6.427005 7.478781 6.636717 4.991498 7.421299 4.454271 5.837352 6.973741 8.813449 1.538057 8.379254 9.208640 0.000000 7.440127 3.871099 6.566987 1.460001 5.015955 3.825312 5.228319 6.636394 5.803069 2.511421 6.329328 4.321473 4.328124 2.941716 8.033315 6.628964 7.274707 8.636679 8.015856 8.775553 0.000000 4.981845 6.193161 2.683498 4.589016 3.471167 3.948846 2.194443 5.992435 6.276556 3.450185 4.703131 5.413299 1.093770 2.143923 7.207104 7.672076 2.590633 8.437103 8.640673 4.120381 4.953754 0.000000 6.198593 4.973717 4.587604 2.686981 3.950249 3.470582 3.452180 6.276120 5.990106 2.193639 5.415441 4.699559 2.145105 1.094098 7.672103 7.203400 4.957654 8.639249 8.434311 6.494240 2.588892 2.454003 0.000000 1.693627 6.239445 1.046560 6.145730 2.548451 3.988381 2.030361 3.825542 4.889191 4.788428 2.386049 4.980626 3.346721 4.496496 4.488200 6.209007 2.204892 5.888826 6.627511 2.606358 7.217499 3.713325 5.454507 0.000000 2.452563 5.817660 5.025313 7.309991 4.141104 4.939577 5.101311 2.160816 3.437712 6.364151 2.684660 4.684814 6.477045 6.992519 1.094078 3.923930 6.335179 2.189604 3.453434 6.428255 8.739599 7.286784 8.086017 4.130311 0.000000 5.817644 2.453442 7.316899 5.011696 4.941064 4.140088 6.365571 3.438042 2.160729 5.097013 4.686065 2.684260 6.990841 6.473236 3.923921 1.094083 8.753413 3.453252 2.189696 9.633477 6.314160 8.084111 7.281069 7.048947 5.017388 0.000000 6.226193 1.671581 6.138367 1.046509 3.978213 2.537735 4.781485 4.870272 3.805351 2.027152 4.966403 2.367535 4.492373 3.345593 6.189035 4.467009 7.218874 6.606143 5.867520 8.569446 2.204659 5.450962 3.715346 6.493896 7.030244 4.109504 0.000000 4.547557 7.647762 2.125700 6.561038 4.208224 5.252229 2.850723 6.323989 7.050843 5.278818 4.868804 6.614413 2.932293 4.250115 7.222296 8.453675 1.110838 8.585278 9.132511 2.178015 7.132872 2.384797 4.737612 2.931969 6.967904 9.097432 7.274831 0.000000 4.550073 7.642431 2.125461 6.553491 4.205461 5.247553 2.846508 6.324030 7.049005 5.271723 4.869193 6.610622 2.924024 4.241523 7.223899 8.451923 1.110748 8.586423 9.132135 2.177801 7.123956 2.375235 4.728114 2.936010 6.970995 9.094664 7.268427 1.784605 0.000000 4.879076 6.144269 7.381991 8.275948 5.959789 6.256139 7.190705 3.443743 3.929112 7.676400 4.679611 5.410698 8.434566 8.637448 2.172575 3.439777 8.762428 1.095503 2.184485 8.950165 9.732165 9.371360 9.692656 6.572142 2.530536 4.360571 7.694933 9.345927 9.347922 0.000000 6.144006 4.880332 8.286529 7.369682 6.258029 5.958846 7.679425 3.929845 3.443737 7.187377 5.412155 4.679190 8.637988 8.432663 3.440086 2.172672 9.750057 2.184497 1.095473 10.290720 8.742603 9.693756 9.367994 7.716305 4.360576 2.531047 6.551301 10.222053 10.221577 2.513198 0.000000 3.967237 8.689025 2.738109 8.265167 4.996313 6.369059 4.057230 6.270965 7.394942 6.901934 4.903561 7.464626 4.876352 6.223051 6.695886 8.679731 2.191351 8.083449 8.981193 1.104600 9.120124 4.665697 6.944639 2.622083 6.082630 9.542912 8.766151 3.103624 2.536991 8.592698 10.046059 0.000000 3.962671 8.692912 2.737525 8.270854 4.997740 6.372194 4.059637 6.269493 7.395472 6.907007 4.901813 7.467067 4.881292 6.228879 6.692499 8.680139 2.191440 8.080587 8.980087 1.104640 9.127050 4.670915 6.951318 2.616114 6.077280 9.544369 8.770984 2.538015 3.103536 8.588790 10.045042 1.789353 0.000000 5.266370 9.564959 3.421995 8.753728 5.876083 7.153786 4.662898 7.518142 8.538770 7.416994 6.071606 8.405936 5.090527 6.470300 8.076943 9.888377 2.182623 9.482228 10.308112 1.103708 9.404302 4.543692 6.991646 3.692876 7.517675 10.686394 9.399071 2.508544 2.509129 10.043301 11.391611 1.788129 1.787994 0.000000 8.244256 3.977550 7.572807 2.089966 5.846632 4.536733 6.214859 7.179947 6.177314 3.384258 7.065914 4.722304 5.398071 4.014367 8.532943 6.797802 8.342371 8.980998 8.203774 9.830705 1.101597 6.052826 3.685947 8.165426 9.327313 6.311305 2.375185 8.211672 8.203020 10.068916 8.818401 10.149467 10.156367 10.484409 0.000000 7.681997 4.542509 6.598273 2.140852 5.284330 4.233019 5.317221 7.070156 6.335086 2.878673 6.643527 4.879291 4.289875 2.970469 8.471961 7.224965 7.177361 9.143919 8.589752 8.691368 1.108622 4.777068 2.422506 7.317013 9.120709 6.962571 2.943075 6.868279 7.088332 10.233700 9.346122 9.163113 8.993578 9.252143 1.786286 0.000000 7.681678 4.541038 6.598306 2.140834 5.284290 4.232869 5.317306 7.069732 6.334470 2.878682 6.643453 4.878872 4.290323 2.971020 8.471376 7.224016 7.177450 9.143078 8.588742 8.689657 1.108619 4.777980 2.423895 7.317465 9.120242 6.961483 2.943398 7.098485 6.859645 10.232807 9.344954 8.983790 9.168002 9.250744 1.786297 1.794531 0.000000 C17H16N2O2 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 0 264.1940999999998 AuxInfo=1/0/N:20,21,17,19,18,16,15,14,13,9,8,10,7,6,5,12,11,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1,21.1/rA:37O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3CC3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s5;s3s5;;s8;s4s6;s1s5s8;s2s6s9;s7;s10s13;s8;s9;s3;s15;s16s18;s17;s4;s13;s14;s3;s15;s16;s4;s17;s17;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3637755 0.2735118 0.1565941 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= 12561 NPrTT= 64750 LenC2= 11040 LenP2D= 35441. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 1.18D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 233 233 233 234 234 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -915.904857896624 -915.997478618995 -0.092620722371 -915.996021242518 0.001457376477 -915.716296190230 0.279725052288 -915.716208162447 0.000088027783 -915.272205723281 0.444002439165 -915.777249001701 -0.505043278420 -915.511397540196 0.265851461505 -916.199434963718 -0.688037423522 -916.202842223057 -0.003407259338 -916.222240817145 -0.019398594088 -916.223619016539 -0.001378199394 -916.223660874065 -0.000041857526 -916.223684959634 -0.000024085569 -916.223688498286 -0.000003538652 -916.223688745228 -0.000000246942 -916.223688871078 -0.000000125850 -916.223688884163 -0.000000013085 -916.223688885973 -0.000000001811 -916.223688886324 -0.000000000350 -916.223688886343 -0.000000000019 -916.223688886333 0.000000000010 -916.223688886 22 9.117100885137e+02 -5.306685911052e+03 1.892730460135e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=439654858. IVT= 197620 IEndB= 197620 NGot= 939524096 MDV= 507043571 LenX= 507043571 LenY= 506984566 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= 29403 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 939523480 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=439468239. 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.24D-14 1.00D-09 XBig12= 3.28D+03 5.20D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.24D-14 1.00D-09 XBig12= 9.66D+02 4.23D+00. 111 vectors produced by pass 2 Test12= 1.24D-14 1.00D-09 XBig12= 2.94D+00 1.73D-01. 111 vectors produced by pass 3 Test12= 1.24D-14 1.00D-09 XBig12= 1.54D-03 2.78D-03. 84 vectors produced by pass 4 Test12= 1.24D-14 1.00D-09 XBig12= 2.39D-07 4.46D-05. 21 vectors produced by pass 5 Test12= 1.24D-14 1.00D-09 XBig12= 2.67D-11 3.70D-07. 2 vectors produced by pass 6 Test12= 1.24D-14 1.00D-09 XBig12= 4.83D-15 7.00D-09. InvSVY: IOpt=1 It= 1 EMax= 7.98D-15 Solved reduced A of dimension 551 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 247.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 353.282 36.278 296.918 -0.081 0.039 92.179 943.580 171.842 737.955 -0.309 0.178 145.289 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3418.400S 2017-07-30T05:21:44.000+02:00 -18.73980 -18.73922 -14.01648 -14.01409 -9.97336 -9.97314 -9.96161 -9.96111 -9.94282 -9.93618 -9.92420 -9.92376 -9.91853 -9.91829 -9.91586 -9.91558 -9.91069 -9.91041 -9.90497 -9.90493 -9.89818 -0.92948 -0.92692 -0.86503 -0.85985 -0.78717 -0.77119 -0.72295 -0.70757 -0.68635 -0.68296 -0.66661 -0.62781 -0.61082 -0.59194 -0.57653 -0.55919 -0.53878 -0.51838 -0.48865 -0.48484 -0.47136 -0.45819 -0.43451 -0.42854 -0.42484 -0.41970 -0.41590 -0.40514 -0.39511 -0.38027 -0.37938 -0.37671 -0.37435 -0.36379 -0.35128 -0.34905 -0.34674 -0.34163 -0.33705 -0.33498 -0.32700 -0.32430 -0.31105 -0.30280 -0.29712 -0.28740 -0.23805 -0.23298 -0.22593 -0.21991 -0.20486 -0.19749 -0.16168 -0.11891 -0.06947 -0.04603 -0.02020 0.01943 0.02811 0.07595 0.07855 0.08524 0.09036 0.10019 0.10469 0.11000 0.11496 0.12625 0.13030 0.13522 0.14703 0.14988 0.15822 0.16123 0.16279 0.16611 0.17325 0.17338 0.18215 0.18496 0.19072 0.20448 0.21053 0.21396 0.21524 0.22561 0.22773 0.23656 0.24475 0.25444 0.25708 0.26474 0.26654 0.27042 0.27523 0.28344 0.29578 0.29647 0.30174 0.30379 0.30758 0.31320 0.31568 0.31924 0.32412 0.32699 0.34122 0.34654 0.35778 0.36020 0.36056 0.36759 0.36944 0.37157 0.38225 0.38825 0.39053 0.40124 0.40301 0.40681 0.41536 0.41921 0.42487 0.42727 0.43742 0.43964 0.46693 0.48305 0.49336 0.49732 0.50021 0.50127 0.51248 0.52093 0.52266 0.54704 0.55302 0.56497 0.57890 0.58813 0.59901 0.60393 0.62456 0.63266 0.63969 0.64683 0.66836 0.66935 0.68264 0.69758 0.70626 0.75716 0.77018 0.77437 0.80150 0.83714 0.83853 0.84970 0.86227 0.88018 0.89258 0.91838 0.92356 0.93983 0.96309 0.96823 0.97131 0.99126 1.01394 1.02620 1.03900 1.04042 1.04379 1.06161 1.06504 1.06961 1.07649 1.07789 1.08946 1.09506 1.13173 1.13614 1.16160 1.17165 1.19275 1.20642 1.24922 1.25188 1.26526 1.27265 1.30645 1.31878 1.35355 1.37879 1.44778 1.46280 1.49590 1.57677 1.68712 1.75771 22.24260 22.45088 22.51685 22.52124 22.53674 22.57902 22.57981 22.60272 22.62350 22.65554 22.65982 22.70934 22.73504 22.74184 22.75622 22.79372 22.81119 31.52465 31.56406 41.55832 41.58993 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 O O N N 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 -0.325654 -0.326091 -0.396795 -0.386132 0.122019 0.143814 0.256442 0.287932 0.286487 0.251598 -0.165768 -0.155307 -0.378840 -0.374900 -0.394296 -0.393249 -0.335184 -0.232303 -0.232408 -0.710808 -0.649716 0.247274 0.243426 0.385298 0.291057 0.290963 0.376140 0.216112 0.215913 0.232915 0.233050 0.230252 0.230024 0.220866 0.239284 0.228239 0.228347 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 O O N N C C C C C C C C C C C C C C C C C -0.325654 -0.326091 -0.011497 -0.009993 0.122019 0.143814 0.256442 0.287932 0.286487 0.251598 -0.165768 -0.155307 -0.131566 -0.131473 -0.103239 -0.102286 0.096841 0.000612 0.000642 -0.029665 0.046154 0.00000 1.54956073e+00 7.60950528e-01 -2.63472752e-03 3.53282282e+02 3.62784558e+01 2.96917701e+02 -8.07235738e-02 3.90532394e-02 9.21793888e+01 -11.3374 -8.7353 -5.5612 -0.0008 -0.0005 0.0002 38.6705 52.4223 70.3930 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 38.5529 52.3978 70.3893 97.7819 107.5212 123.0342 154.2474 169.2026 172.2402 184.2898 194.9173 246.5511 250.4455 284.1492 292.1823 322.7090 335.6020 360.3702 386.1227 415.8163 425.7528 427.4695 429.8824 470.1043 502.9207 506.3101 565.1074 585.7862 621.8644 657.8312 664.5050 704.4201 723.6808 731.6016 753.8005 802.3257 805.6230 822.0965 836.1467 845.2288 851.7806 861.9869 874.7096 911.4835 928.0982 951.9741 953.7631 994.2047 1010.5981 1019.0872 1046.2484 1077.9333 1086.0700 1099.0725 1110.8664 1136.9712 1151.2457 1157.8839 1166.8384 1168.8923 1190.0545 1246.1221 1266.5434 1267.2150 1300.5109 1319.7645 1331.0257 1354.2686 1371.2217 1384.5085 1386.7162 1400.1288 1405.4773 1436.2538 1454.3363 1461.6883 1473.7503 1474.8893 1476.8292 1481.8056 1491.7679 1492.9362 1500.4443 1542.2530 1552.1499 1582.6198 1594.4750 1609.5466 1644.1294 2938.1031 2949.3949 2979.1345 2992.0268 3016.8822 3089.7320 3096.2489 3096.4847 3102.7816 3109.2300 3131.3471 3147.4193 3149.4239 3164.1584 3170.2755 3171.4870 3.2748 4.5783 3.7304 2.3827 3.5026 3.3029 2.1954 3.0116 3.5390 3.1761 2.1515 1.4186 3.8385 3.6170 4.7127 5.0568 4.5046 4.5836 9.4706 4.7013 6.1357 3.3818 11.9771 9.9533 6.5077 4.6924 3.0793 5.2004 5.7973 5.9266 4.7642 6.4676 2.3436 5.4836 5.2797 1.4991 1.4327 1.5062 5.3958 1.1305 2.7468 4.8063 1.1057 3.4578 1.8556 3.4542 1.3387 1.3869 1.3541 2.9829 2.3763 2.4948 2.5082 2.1106 1.2815 1.4846 2.3107 2.2442 1.1811 2.1276 1.4307 1.6543 1.1194 2.0303 2.4412 1.9839 3.7260 1.5449 7.4818 2.6323 6.2273 1.2375 8.7395 1.3965 3.1831 2.4959 1.0427 1.0392 2.1400 1.1340 1.2270 1.3993 3.0749 4.4866 2.6429 2.3414 3.8177 6.4654 6.0318 1.0575 1.0381 1.1037 1.0360 1.1005 1.1009 1.0931 1.0971 1.0892 1.0835 1.0861 1.0862 1.0908 1.0942 1.0966 1.0991 0.0029 0.0074 0.0109 0.0134 0.0239 0.0295 0.0308 0.0508 0.0619 0.0636 0.0482 0.0508 0.1419 0.1721 0.2370 0.3103 0.2989 0.3507 0.8319 0.4789 0.6553 0.3641 1.3041 1.2960 0.9698 0.7087 0.5794 1.0514 1.3209 1.5111 1.2395 1.8909 0.7232 1.7293 1.7675 0.5686 0.5478 0.5998 2.2227 0.4759 1.1742 2.1041 0.4985 1.6926 0.9417 1.8444 0.7175 0.8077 0.8148 1.8252 1.5326 1.7079 1.7431 1.5021 0.9318 1.1308 1.8044 1.7727 0.9474 1.7127 1.1938 1.5135 1.0580 1.9209 2.4327 2.0360 3.8893 1.6694 8.2884 2.9729 7.0555 1.4294 10.1715 1.6973 3.9667 3.1419 1.3343 1.3319 2.7499 1.4671 1.6088 1.8376 4.0788 6.2875 3.7514 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