Gaussian 09 GINC-KIMIK2025 CBGUSER 000074520 EM64L-G09RevD.01 6-Jun-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 259.62629999999984 0 1 AuxInfo=1/0/N:10,8,9,6,7,19,17,15,13,5,18,12,14,16,11,1,3,4,2/E:(2,3)(4,5)/CRV:6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,18.2,19.1/rA:36ClO1NN2CCCCCCC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8s9;s3s5;s11;s3;s4s12;s12;s2s4s13;s14;s1s15;s17s18;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s3;s13;s13;s15;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15885.inp" -scrdir="/scratch/" chk=000074520.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000074520 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 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 3 3 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 12 12 13 13 13 14 15 15 17 17 18 19 18 16 11 13 31 14 16 6 7 11 20 8 21 22 9 23 24 10 25 26 10 27 28 29 30 12 14 15 16 32 33 17 18 34 19 35 19 36 1.7262 1.2277 1.384 1.4344 1.0141 1.2987 1.3662 1.5302 1.5304 1.4998 1.088 1.5264 1.0966 1.0976 1.5263 1.0977 1.0964 1.5257 1.096 1.0971 1.5257 1.0971 1.096 1.0958 1.0969 1.3608 1.5303 1.467 1.4988 1.095 1.0953 1.4992 1.3398 1.0811 1.3367 1.085 1.4372 1.0857 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 11 11 13 14 6 6 6 7 7 11 5 5 5 8 8 21 5 5 5 9 9 23 6 6 6 10 10 25 7 7 7 10 10 27 8 8 8 9 9 29 3 3 5 11 11 14 3 3 3 16 16 32 4 4 12 12 12 18 2 2 4 14 14 19 1 1 15 17 17 18 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 13 31 31 16 7 11 20 11 20 20 8 21 22 21 22 22 9 23 24 23 24 24 10 25 26 25 26 26 10 27 28 27 28 28 9 29 30 29 30 30 5 12 12 14 15 15 16 32 33 32 33 33 12 17 17 18 34 34 4 13 13 19 35 35 15 19 19 18 36 36 128.1183 116.8407 114.924 120.3334 111.4638 109.9275 105.6649 109.9267 104.5487 115.1756 111.6893 112.2759 109.9338 107.5148 108.8536 106.369 111.689 109.9595 112.3966 108.8723 107.3644 106.349 111.6504 109.6948 109.4431 109.6764 109.4221 106.8327 111.6573 109.4534 109.6908 109.4201 109.6698 106.8277 111.5742 109.6703 109.4293 109.6692 109.4225 106.9629 112.1345 127.3169 120.539 122.6483 121.5972 115.7504 107.6665 110.5385 111.4006 109.0343 110.6691 107.5249 130.294 114.7682 114.913 122.2115 121.4044 116.3487 124.2815 121.8062 113.9108 121.3671 117.9029 120.6863 120.777 118.0307 121.1818 121.6343 119.5018 118.8536 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 13 13 31 31 11 11 11 31 31 31 16 16 14 14 7 7 7 11 11 11 20 20 20 6 6 6 11 11 11 20 20 20 6 6 7 7 20 20 5 5 5 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 7 7 7 27 27 27 28 28 28 3 3 5 5 11 11 15 15 11 11 14 14 3 3 32 32 33 33 4 4 12 12 12 12 34 34 14 14 35 35 1 1 15 15 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 11 11 11 11 13 13 13 13 13 13 14 14 16 16 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 5 12 5 12 16 32 33 16 32 33 12 17 2 13 8 21 22 8 21 22 8 21 22 9 23 24 9 23 24 9 23 24 3 12 3 12 3 12 10 25 26 10 25 26 10 25 26 10 27 28 10 27 28 10 27 28 9 29 30 9 29 30 9 29 30 8 29 30 8 29 30 8 29 30 14 15 14 15 4 17 4 17 18 34 18 34 2 4 2 4 2 4 19 35 19 35 1 19 1 19 18 36 18 36 17 36 17 36 -174.088 4.7726 1.7501 -179.3893 -48.582 -167.5836 72.9311 135.5127 16.5112 -102.9741 -0.4411 -178.5115 119.3047 -61.1287 54.0293 -66.8298 174.972 176.1756 55.3164 -62.8817 -58.9621 -179.8212 61.9806 -54.0201 -175.0037 66.73 -176.1668 62.8496 -55.4167 59.6696 -61.314 -179.5803 -62.58 118.4721 60.4742 -118.4736 178.2264 -0.7215 -54.3726 -176.1662 66.9278 69.221 -52.5726 -169.4786 -175.9418 62.2646 -54.6414 54.3535 -66.9558 176.1406 175.9673 54.658 -62.2456 -69.288 169.4027 52.4991 54.5368 176.2538 -66.7049 176.3411 -61.942 55.0994 -66.7757 54.9412 171.9826 -54.5316 -176.2491 66.7141 66.797 -54.9206 -171.9573 -176.3308 61.9517 -55.0851 0.8465 -178.3856 179.621 0.3889 22.2428 -159.689 -158.4834 19.5847 165.8625 -16.3813 -13.4196 164.3366 -93.9092 86.5122 26.0496 -153.529 144.1229 -35.4557 164.7374 -12.8751 -13.6399 168.7475 -179.2289 -0.4323 2.9082 -178.2953 -0.005 -178.8224 177.5416 -1.2758 -173.2955 5.5294 7.8759 -173.2992 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 216 216 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11628 NPrTT= 58419 LenC2= 10436 LenP2D= 33943. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 4.84D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00357 0.00587 0.00611 0.00689 0.00817 0.01149 0.01269 0.01493 0.01682 0.01781 0.01852 0.01936 0.01964 0.02023 0.02060 0.02170 0.02300 0.02316 0.02453 0.03022 0.03788 0.03985 0.04032 0.04232 0.04510 0.04842 0.04891 0.04951 0.05326 0.05582 0.05708 0.06298 0.06564 0.06655 0.07728 0.08022 0.08118 0.08143 0.08177 0.08214 0.08311 0.08586 0.08647 0.10557 0.11959 0.12072 0.14053 0.14762 0.15788 0.16004 0.16027 0.16172 0.16886 0.17137 0.19020 0.21023 0.21317 0.22218 0.22979 0.24441 0.24672 0.24979 0.24996 0.27370 0.27914 0.28087 0.28388 0.28715 0.29510 0.29692 0.30116 0.30456 0.31765 0.32561 0.33945 0.34000 0.34012 0.34018 0.34040 0.34069 0.34089 0.34133 0.34146 0.34179 0.34300 0.34382 0.34781 0.35239 0.35371 0.35449 0.35873 0.37665 0.38184 0.40116 0.45362 0.47127 0.48875 0.54474 0.55732 0.57594 0.63146 0.91597 RFO step: Lambda=-1.08796438D-07. 1 2 0.00074572 0.00000027 0.00000026 0.00000020 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 3.45195 2.39475 2.57096 2.75755 1.93487 2.56943 2.57816 2.94480 2.95366 2.88684 2.08932 2.92446 2.10288 2.09063 2.92327 2.09102 2.09659 2.92372 2.09066 2.09583 2.92293 2.09655 2.09123 2.09079 2.09710 2.71683 2.79555 2.73563 2.98730 2.07731 2.08665 2.74279 2.61255 2.06526 2.62204 2.06727 2.70110 2.06700 2.19169 2.04499 2.04201 2.22405 1.91396 1.98333 1.85239 1.94704 1.88573 1.87610 1.92733 1.93367 1.92311 1.87470 1.92960 1.87427 1.93858 1.92412 1.89833 1.92430 1.91532 1.86143 1.94524 1.91283 1.90441 1.92552 1.91084 1.86308 1.94917 1.90582 1.91235 1.90782 1.92488 1.86164 1.94241 1.92083 1.90623 1.92226 1.90760 1.86268 2.01715 2.12405 2.14145 2.15802 2.05736 2.06684 1.86312 1.91147 1.91338 1.91602 1.92449 1.93401 2.23558 2.00296 2.03883 2.10936 2.09436 2.07843 2.23041 2.08247 1.97027 2.14756 2.02155 2.11323 2.08804 2.06712 2.12795 2.07118 2.11443 2.09748 -2.98452 0.12286 0.26235 -2.91346 -1.22791 2.98196 0.85654 1.80857 -0.26474 -2.39016 -0.52544 2.73662 2.80392 -0.34633 1.01177 -1.06309 -3.13473 -3.07909 1.12923 -0.94240 -1.02108 -3.09594 1.11561 -0.99796 -3.13625 1.11174 3.07226 0.93397 -1.10122 1.01374 -1.12454 3.12344 -0.75395 2.42223 1.42068 -1.68632 -2.79821 0.37797 -1.00202 -3.13855 1.11033 1.10837 -1.02817 -3.06247 -3.13490 1.01175 -1.02255 0.96866 -1.14338 3.10670 3.10684 0.99480 -1.03830 -1.13101 3.04014 1.00704 0.96108 3.09713 -1.14661 3.09031 -1.05683 0.98261 -1.14750 0.98855 3.02799 -0.94301 -3.07824 1.16388 1.16786 -0.96736 -3.00843 -3.07387 1.07409 -0.96698 0.43871 -2.75090 -2.73955 0.35402 0.18157 -3.08260 -2.91175 0.10726 3.10269 0.01052 -0.08435 3.10665 -1.79977 1.34966 0.27057 -2.86318 2.40617 -0.72758 2.96571 -0.13227 -0.06971 3.11550 -3.11057 0.01707 -0.01795 3.10969 0.00383 -3.12307 3.09958 -0.02732 -3.13051 -0.00346 0.02488 -3.13126 -0.00005 0.00000 0.00004 -0.00004 0.00001 -0.00005 0.00000 -0.00001 0.00003 0.00004 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00004 0.00001 0.00001 0.00006 0.00001 0.00000 -0.00001 0.00003 0.00000 0.00001 0.00001 0.00002 0.00001 0.00002 -0.00003 0.00000 0.00008 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00001 0.00006 -0.00001 0.00003 -0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00004 0.00002 -0.00006 0.00000 0.00000 0.00000 0.00003 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 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-0.00021 -0.00071 0.00044 -0.00006 -0.00023 -0.00037 -0.00018 -0.00031 -0.00041 -0.00054 -0.00018 0.00003 0.00015 0.00035 -0.00047 -0.00023 0.00003 0.00026 0.00006 0.00004 -0.00016 -0.00018 0.00022 0.00023 -0.00002 0.00000 -0.00007 -0.00003 0.00007 -0.00020 0.00000 -0.00017 -0.00011 -0.00005 0.00015 0.00007 0.00001 0.00001 0.00002 0.00005 -0.00001 0.00001 0.00000 0.00000 0.00003 -0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00007 0.00004 0.00035 0.00001 0.00001 -0.00004 0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00002 0.00026 -0.00023 0.00000 0.00047 -0.00010 0.00009 -0.00004 -0.00002 0.00000 0.00006 0.00010 -0.00003 0.00002 -0.00002 -0.00009 0.00002 0.00003 0.00005 -0.00005 0.00000 0.00002 -0.00004 0.00004 -0.00008 0.00005 -0.00001 0.00001 -0.00002 0.00003 0.00001 -0.00006 0.00004 -0.00001 0.00000 0.00003 -0.00003 0.00003 0.00000 -0.00002 0.00000 -0.00014 0.00008 0.00005 -0.00008 0.00017 -0.00006 0.00013 0.00011 0.00020 -0.00021 -0.00023 0.00002 -0.00024 0.00007 0.00008 0.00005 0.00001 -0.00004 0.00025 -0.00001 -0.00025 -0.00001 0.00002 -0.00001 0.00006 -0.00004 -0.00001 0.00002 0.00004 -0.00005 0.00035 -0.00011 -0.00007 -0.00052 0.00038 0.00050 0.00028 0.00078 0.00090 0.00069 -0.00082 0.00012 0.00015 0.00050 -0.00002 -0.00004 -0.00006 -0.00005 -0.00007 -0.00009 0.00005 0.00003 0.00001 -0.00003 -0.00008 -0.00002 -0.00006 -0.00011 -0.00005 -0.00013 -0.00018 -0.00012 0.00066 0.00111 0.00058 0.00104 0.00061 0.00107 0.00007 0.00011 0.00014 0.00008 0.00011 0.00015 0.00004 0.00008 0.00012 0.00002 -0.00005 -0.00002 0.00010 0.00003 0.00006 0.00006 -0.00001 0.00002 -0.00019 -0.00020 -0.00021 -0.00027 -0.00028 -0.00028 -0.00029 -0.00030 -0.00030 0.00011 0.00014 0.00015 0.00017 0.00019 0.00020 0.00018 0.00021 0.00022 -0.00056 0.00014 -0.00105 -0.00035 0.00096 -0.00001 0.00024 -0.00072 -0.00008 -0.00064 0.00059 0.00003 -0.00019 -0.00051 -0.00009 -0.00041 -0.00037 -0.00069 -0.00037 -0.00033 0.00049 0.00052 -0.00045 -0.00018 0.00011 0.00038 -0.00009 -0.00015 -0.00013 -0.00019 0.00019 0.00025 -0.00008 -0.00002 3.45187 2.39472 2.57104 2.75735 1.93487 2.56926 2.57805 2.94475 2.95381 2.88691 2.08933 2.92447 2.10290 2.09068 2.92325 2.09103 2.09659 2.92373 2.09069 2.09582 2.92295 2.09657 2.09124 2.09079 2.09711 2.71681 2.79562 2.73567 2.98765 2.07732 2.08666 2.74276 2.61255 2.06524 2.62203 2.06728 2.70113 2.06701 2.19195 2.04475 2.04201 2.22452 1.91386 1.98343 1.85235 1.94702 1.88574 1.87617 1.92743 1.93364 1.92312 1.87468 1.92951 1.87429 1.93861 1.92416 1.89828 1.92430 1.91534 1.86139 1.94528 1.91275 1.90445 1.92551 1.91085 1.86306 1.94920 1.90582 1.91229 1.90786 1.92486 1.86164 1.94244 1.92080 1.90626 1.92226 1.90758 1.86268 2.01701 2.12413 2.14150 2.15793 2.05753 2.06678 1.86325 1.91158 1.91358 1.91581 1.92426 1.93402 2.23534 2.00303 2.03891 2.10941 2.09437 2.07839 2.23067 2.08246 1.97002 2.14755 2.02157 2.11323 2.08810 2.06707 2.12793 2.07120 2.11446 2.09743 -2.98417 0.12276 0.26228 -2.91398 -1.22753 2.98246 0.85682 1.80936 -0.26384 -2.38947 -0.52626 2.73674 2.80407 -0.34583 1.01175 -1.06313 -3.13478 -3.07915 1.12916 -0.94249 -1.02103 -3.09591 1.11562 -0.99798 -3.13633 1.11172 3.07220 0.93386 -1.10128 1.01362 -1.12473 3.12332 -0.75330 2.42334 1.42126 -1.68529 -2.79760 0.37904 -1.00195 -3.13845 1.11047 1.10844 -1.02806 -3.06232 -3.13485 1.01183 -1.02243 0.96868 -1.14343 3.10668 3.10694 0.99483 -1.03824 -1.13095 3.04013 1.00706 0.96089 3.09693 -1.14682 3.09004 -1.05711 0.98233 -1.14779 0.98825 3.02769 -0.94290 -3.07810 1.16403 1.16802 -0.96717 -3.00823 -3.07369 1.07430 -0.96676 0.43815 -2.75076 -2.74061 0.35367 0.18253 -3.08261 -2.91151 0.10654 3.10262 0.00988 -0.08376 3.10668 -1.79996 1.34916 0.27048 -2.86359 2.40580 -0.72827 2.96534 -0.13261 -0.06922 3.11602 -3.11102 0.01689 -0.01784 3.11007 0.00374 -3.12322 3.09945 -0.02751 -3.13032 -0.00321 0.02479 -3.13128 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000082 0.000015 0.002614 0.000746 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.888078e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 3 3 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 12 12 13 13 13 14 15 15 17 17 18 19 18 16 11 13 31 14 16 6 7 11 20 8 21 22 9 23 24 10 25 26 10 27 28 29 30 12 14 15 16 32 33 17 18 34 19 35 19 36 1.8267 1.2672 1.3605 1.4592 1.0239 1.3597 1.3643 1.5583 1.563 1.5276 1.1056 1.5476 1.1128 1.1063 1.5469 1.1065 1.1095 1.5472 1.1063 1.1091 1.5467 1.1094 1.1066 1.1064 1.1097 1.4377 1.4793 1.4476 1.5808 1.0993 1.1042 1.4514 1.3825 1.0929 1.3875 1.094 1.4294 1.0938 -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 = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 11 11 13 14 6 6 6 7 7 11 5 5 5 8 8 21 5 5 5 9 9 23 6 6 6 10 10 25 7 7 7 10 10 27 8 8 8 9 9 29 3 3 5 11 11 14 3 3 3 16 16 32 4 4 12 12 12 18 2 2 4 14 14 19 1 1 15 17 17 18 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 13 31 31 16 7 11 20 11 20 20 8 21 22 21 22 22 9 23 24 23 24 24 10 25 26 25 26 26 10 27 28 27 28 28 9 29 30 29 30 30 5 12 12 14 15 15 16 32 33 32 33 33 12 17 17 18 34 34 4 13 13 19 35 35 15 19 19 18 36 36 125.5744 117.1692 116.9986 127.4285 109.662 113.6367 106.134 111.5569 108.0446 107.4928 110.428 110.791 110.1859 107.4124 110.5577 107.3878 111.0723 110.2438 108.7665 110.254 109.7397 106.6522 111.454 109.597 109.1144 110.3239 109.4832 106.7464 111.6795 109.1953 109.5696 109.3102 110.2873 106.6639 111.2921 110.0557 109.2191 110.1377 109.2973 106.7234 115.5743 121.6992 122.6959 123.6452 117.8781 118.4214 106.7489 109.5191 109.6289 109.7799 110.2654 110.8103 128.0895 114.7613 116.8162 120.8574 119.9981 119.0851 127.7933 119.3168 112.8882 123.0463 115.8264 121.0792 119.6357 118.4371 121.9224 118.6701 121.1476 120.1769 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 13 13 31 31 11 11 11 31 31 31 16 16 14 14 7 7 7 11 11 11 20 20 20 6 6 6 11 11 11 20 20 20 6 6 7 7 20 20 5 5 5 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 7 7 7 27 27 27 28 28 28 3 3 5 5 11 11 15 15 11 11 14 14 3 3 32 32 33 33 4 4 12 12 12 12 34 34 14 14 35 35 1 1 15 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 11 11 11 11 13 13 13 13 13 13 14 14 16 16 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 5 12 5 12 16 32 33 16 32 33 12 17 2 13 8 21 22 8 21 22 8 21 22 9 23 24 9 23 24 9 23 24 3 12 3 12 3 12 10 25 26 10 25 26 10 25 26 10 27 28 10 27 28 10 27 28 9 29 30 9 29 30 9 29 30 8 29 30 8 29 30 8 29 30 14 15 14 15 4 17 4 17 18 34 18 34 2 4 2 4 2 4 19 35 19 35 1 19 1 19 18 36 18 36 17 36 17 -171.0001 7.0396 15.0314 -166.9289 -70.354 170.8539 49.0762 103.6237 -15.1684 -136.9461 -30.1055 156.7967 160.6528 -19.8432 57.9699 -60.9108 -179.6068 -176.419 64.7003 -53.9957 -58.5036 -177.3843 63.9198 -57.1787 -179.6936 63.6982 176.0276 53.5126 -63.0955 58.0833 -64.4317 178.9602 -43.1984 138.7835 81.3988 -96.6193 -160.3258 21.6561 -57.4113 -179.8259 63.6173 63.5047 -58.9099 -175.4667 -179.6163 57.969 -58.5878 55.4999 -65.511 178.0008 178.0089 56.998 -59.4901 -64.802 174.1871 57.6989 55.066 177.4526 -65.6961 177.0615 -60.552 56.2994 -65.7469 56.6396 173.491 -54.0308 -176.37 66.6855 66.9133 -55.4259 -172.3705 -176.12 61.5408 -55.4037 25.1363 -157.6152 -156.9649 20.2836 10.4033 -176.6201 -166.8312 6.1454 177.7713 0.6025 -4.8331 177.9981 -103.1194 77.3301 15.5026 -164.0479 137.8633 -41.6872 169.9224 -7.5787 -3.9939 178.505 -178.2227 0.9778 -1.0285 178.1721 0.2193 -178.9388 177.5929 -1.5652 -179.3649 -0.1983 1.4254 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 259.62629999999984 AuxInfo=1/0/N:10,8,9,6,7,19,17,15,13,5,18,12,14,16,11,1,3,4,2/E:(2,3)(4,5)/CRV:6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,18.2,19.1/rA:36ClO1NN2CCCCCCC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8s9;s3s5;s11;s3;s4s12;s12;s2s4s13;s14;s1s15;s17s18;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s3;s13;s13;s15;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.491893 0.000000 6.445321 3.132579 0.000000 5.840920 2.294165 3.067459 0.000000 5.287381 5.027719 2.393517 4.622263 0.000000 6.280097 5.052083 2.912068 5.297402 1.530188 0.000000 6.156395 5.953320 2.891638 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4.219495 4.842121 5.261670 4.448334 6.665401 6.905506 7.097764 6.945069 7.726452 6.308653 2.308981 0.000000 6.474685 3.266075 2.105038 2.632055 4.155113 4.971323 4.550325 6.409759 6.088583 6.693139 2.769735 2.867825 1.104210 2.708393 4.067176 2.219784 3.786089 4.809101 4.709575 4.868637 4.755890 5.138649 4.429866 4.239498 7.095414 6.883579 6.588234 6.582717 7.786317 6.595538 2.927037 1.813877 0.000000 2.887284 6.476517 3.996198 4.727397 2.601851 4.073526 2.914504 4.690514 3.748389 4.865923 2.685974 2.207272 4.890361 3.511388 1.092886 5.334163 3.918891 2.138841 3.439006 2.071038 4.811254 4.424660 2.380820 3.821456 5.752465 4.433426 3.382402 4.418175 5.600530 5.534385 4.629258 5.854897 4.672220 0.000000 4.969690 4.707511 5.101883 2.514194 6.041582 7.070367 6.928264 8.372554 8.265147 9.034780 4.722654 3.470997 4.581772 2.164898 3.919983 3.807444 1.093951 3.428941 2.165429 5.974253 7.455284 6.786663 6.533838 7.257051 9.146178 8.296836 8.203824 8.971854 9.984825 9.397549 6.071935 5.536136 4.207766 5.012525 0.000000 2.924659 6.887363 6.269448 4.528652 6.321757 7.623829 6.947801 8.614827 8.039866 9.078633 5.409314 3.974567 6.182387 3.488226 3.440240 5.814975 2.166025 2.193465 1.093808 5.920396 8.239161 7.516902 6.293902 7.550972 9.547165 8.306981 7.697097 8.646975 9.872508 9.648701 7.245416 7.239644 5.642607 4.326117 2.518143 0.000000 0.3480120 0.2768497 0.1653655 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 224 224 224 224 225 MxSgAt= 36 MxSgA2= 36. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11628 NPrTT= 58419 LenC2= 10380 LenP2D= 33585. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 5.31D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 224 225 225 225 225 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1225.03450949452 -1224.90822058200 0.126288912516 -1225.14842234514 -0.240201763143 -1223.16830673354 1.980115611600 -1225.33379259691 -2.165485863372 -1225.38597235889 -0.052179761979 -1225.42318917843 -0.037216819536 -1225.42699978719 -0.003810608763 -1225.42817491033 -0.001175123139 -1225.42839450201 -0.000219591685 -1225.42840189552 -0.000007393501 -1225.42859478350 -0.000192887985 -1225.42859463393 0.000000149573 -1225.42859526629 -0.000000632358 -1225.42859564160 -0.000000375317 -1225.42859569223 -0.000000050631 -1225.42859570038 -0.000000008151 -1225.42859570101 -0.000000000625 -1225.42859570118 -0.000000000171 -1225.42859570118 0.000000000002 -1225.42859570 20 1.221688263493e+03 -5.955370710017e+03 1.967605453423e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777336. IVT= 182878 IEndB= 182878 NGot= 939524096 MDV= 574071313 LenX= 574071313 LenY= 574017048 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.31491571e+00 -4.46290898e-01 -1.27584459e+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 17 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001762330 -0.044275139 0.009924634 -0.001325897 0.034549233 0.041077493 -0.007277920 -0.016122495 0.003247411 0.007519168 0.016298530 0.005682763 -0.013610744 0.009845174 -0.002666035 -0.007320398 0.001090681 0.011542014 -0.008242445 -0.003988705 -0.010717110 -0.002626652 -0.001065874 0.002498434 -0.002998949 -0.002325716 -0.001850226 -0.004709997 -0.002062458 0.000502064 -0.031136745 0.018242146 -0.003127098 0.063932346 -0.006389719 0.005351424 -0.004016389 0.011709310 -0.023378322 0.011236901 -0.063467695 -0.012424218 -0.023931281 0.024280041 0.001502121 0.013630488 -0.005517671 -0.012924161 -0.021378762 0.042091087 -0.002055905 0.025607022 0.021363195 -0.012523468 0.005521380 -0.035861403 0.002410151 0.009681016 -0.006123091 0.001890822 0.000839001 0.007776299 -0.001999257 0.005154363 0.001014254 0.004003058 0.005296355 -0.001255433 -0.004133482 0.000642752 0.008342301 -0.001231951 -0.002835114 0.002267739 0.006041597 0.000564871 -0.007683513 0.002231280 0.000594908 -0.007909427 0.001225834 -0.002947668 -0.000581613 -0.006481830 -0.006921101 -0.002246876 0.000499081 -0.002279696 0.007924038 -0.001766782 -0.005668978 -0.001540243 0.003517331 -0.005446254 0.002781419 0.001128846 0.003408161 -0.001568417 -0.007146438 -0.009500965 -0.000370752 0.000497063 0.003639268 0.006512946 -0.000445067 0.005145625 -0.005732155 0.000097929 0.063932346 0.014993491 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1225.47020326627 -1225.47027138966 -0.000068123389 -1225.47026987035 0.000001519305 -1225.47027163103 -0.000001760677 -1225.47027173509 -0.000000104066 -1225.47027175014 -0.000000015052 -1225.47027175589 -0.000000005747 -1225.47027175626 -0.000000000372 -1225.47027175623 0.000000000037 -1225.47027175629 -0.000000000060 -1225.47027176 10 1.220337395395e+03 -5.897046804961e+03 1.939138324228e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777336. IVT= 182878 IEndB= 182878 NGot= 939524096 MDV= 574071313 LenX= 574071313 LenY= 574017048 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.706354 -18.722529 -14.082979 -13.982147 -9.994157 -9.986987 -9.970085 -9.965457 -9.957284 -9.943128 -9.942133 -9.930660 -9.928173 -9.927626 -9.922496 -9.915808 -9.915425 -9.913679 -9.911240 -9.185352 -7.011085 -6.997338 -6.997126 -0.934850 -0.913300 -0.840511 -0.809132 -0.787479 -0.759955 -0.730762 -0.702652 -0.694955 -0.682666 -0.655011 -0.632698 -0.582613 -0.573430 -0.557062 -0.549556 -0.528977 -0.512482 -0.496870 -0.462118 -0.458570 -0.445005 -0.434377 -0.426299 -0.418107 -0.413662 -0.411194 -0.395486 -0.392007 -0.377504 -0.365746 -0.360608 -0.358703 -0.354861 -0.343865 -0.338384 -0.328928 -0.326442 -0.325049 -0.312012 -0.300456 -0.296785 -0.292329 -0.284021 -0.273146 -0.254015 -0.248204 -0.206635 -0.188158 -0.180139 -0.112298 -0.053156 -0.030522 -0.019478 -0.001397 0.025947 0.061049 0.068850 0.073301 0.083432 0.088881 0.093764 0.096868 0.105964 0.117430 0.121538 0.129032 0.134997 0.139709 0.142888 0.151112 0.154781 0.159017 0.160106 0.165759 0.169847 0.175180 0.182774 0.185571 0.193702 0.196207 0.200911 0.207628 0.212782 0.221690 0.230469 0.248662 0.251789 0.255566 0.266173 0.269507 0.280759 0.286765 0.290747 0.296977 0.305107 0.310334 0.316058 0.320904 0.329690 0.332333 0.342615 0.347840 0.348963 0.357453 0.366571 0.369967 0.378364 0.385059 0.387148 0.392580 0.398777 0.404436 0.409930 0.418186 0.436885 0.440575 0.447519 0.452015 0.460310 0.468629 0.482618 0.495921 0.501624 0.503708 0.515929 0.523361 0.528546 0.553998 0.587175 0.594143 0.602633 0.620858 0.627123 0.641572 0.655553 0.669786 0.685507 0.688462 0.698060 0.706689 0.715309 0.729827 0.755473 0.781494 0.808911 0.815148 0.831661 0.850635 0.868768 0.877737 0.888298 0.917399 0.924751 0.942352 0.947382 0.960350 0.969423 0.985712 0.995801 1.010636 1.030236 1.055720 1.081352 1.084610 1.094363 1.105935 1.112272 1.129792 1.140660 1.153850 1.165552 1.177850 1.186646 1.211857 1.220806 1.243567 1.251789 1.336001 1.363653 1.391550 1.418209 1.430330 1.485990 1.533259 1.683120 5.872700 5.904345 5.910057 8.826916 22.315781 22.453907 22.480648 22.513130 22.548747 22.557344 22.579328 22.595550 22.629958 22.648639 22.660272 22.673758 22.682910 22.718828 22.765957 31.478963 31.568084 41.563286 217.731085 137.016887 29.117659 22.044554 22.044380 15.955059 15.957000 15.955511 15.955845 15.956371 15.956852 15.953928 15.953136 15.954499 15.957549 15.957590 15.953884 15.958097 15.958195 15.958429 21.398151 20.479176 20.497620 20.497483 2.188628 2.226260 1.940325 2.039503 1.462991 2.061054 1.727032 1.529266 1.429506 1.725640 1.896060 1.621515 1.401369 1.368556 1.785440 1.516259 1.277738 1.326668 1.349429 1.406759 1.372839 1.235129 1.436225 1.452168 1.058648 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2.340859 2.059772 3.127882 2.001322 1.964891 2.582778 2.246451 2.301127 2.587512 2.765739 2.501093 2.684213 2.731237 2.597155 2.736083 2.868918 2.828739 2.910857 2.983230 2.999956 2.999166 2.969725 2.692214 2.891149 2.959356 3.056658 2.793566 2.819514 2.676893 2.983527 2.760808 2.747475 2.929082 2.879137 2.741206 2.840499 2.767622 2.761310 2.720266 2.926748 2.939425 3.032559 2.796237 2.786825 3.261600 2.975891 3.020114 3.823901 3.861308 5.109195 16.519107 16.517950 16.579224 34.869791 57.410898 57.409644 57.412485 57.411404 57.398885 57.392647 57.411559 57.408196 57.403216 57.364429 57.388898 57.394034 57.400584 57.397957 57.382064 80.071528 80.070088 105.845339 561.947772 1.220337395395D+03 PT4955S Tue Jun 6 16:04:32 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 Cl O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.020079 -0.172488 -0.358297 0.020070 -0.216326 -0.457736 -0.464302 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0.75580 0.53451 0.91959 0.92979 0.76110 0.06814 0.05554 0.22236 0.51528 0.24726 0.51558 0.32123 0.51279 0.24638 0.51504 0.25574 0.51298 0.28649 0.51420 0.27093 0.51288 0.28098 0.51294 0.28486 0.51388 0.27340 0.51446 0.27260 0.51315 0.29335 0.49233 0.18643 0.51050 0.23458 0.50970 0.22403 0.51467 0.23219 0.51009 0.22238 0.51111 0.23019 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 Cl O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.069073 -0.229233 -0.329642 -0.011686 -0.202622 -0.445272 -0.432102 -0.412148 -0.400124 -0.390072 0.361319 0.256133 -0.552945 -0.026267 -0.289724 -0.026069 -0.306075 -0.194535 -0.235263 0.237461 0.163187 0.240831 0.229222 0.200536 0.214874 0.206146 0.202209 0.212716 0.212937 0.193502 0.321233 0.254911 0.266262 0.253145 0.267530 0.258698 0.00000 -2.72534654e+00 -8.28581526e-01 -1.11482474e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.9271 -2.1060 -2.8336 7.7750 -112.1793 -141.7307 -122.6896 -12.4365 -6.5479 -12.9409 13.3540 -16.1975 2.8436 -12.4365 -6.5479 -12.9409 -9.3287 42.7581 34.7478 -67.5560 -6.5757 1.1863 -13.9147 24.5534 -26.2062 -22.0199 -4399.3063 -3761.6565 -549.3636 -24.8687 58.6621 -51.4768 -432.3699 97.2123 -266.8546 -1394.5377 -885.3047 -685.6381 -117.4279 -24.5666 23.0225 0 -1225.4702718 6.386E-9 3.289E-5 9.9283359,-12.0424715,2.1141356,-9.2462425,-4.8681719,-9.6212226 C01 [X(C15H17Cl1N2O1)] -2.7253465 -0.8285815 -1.1148247 @ 0.000012433 0.000052229 0.000010083 -0.000016359 -0.000004946 0.000013680 0.000056320 0.000055682 -0.000028942 -0.000110098 -0.000086745 -0.000023172 -0.000041504 0.000034134 -0.000005183 -0.000006519 -0.000019865 -0.000008166 -0.000016168 -0.000009794 -0.000026451 0.000001292 -0.000011676 -0.000005474 0.000005938 0.000003433 0.000000758 -0.000002487 0.000001052 -0.000009691 0.000013384 -0.000026983 0.000043414 -0.000012552 -0.000014538 0.000057009 -0.000097030 -0.000067966 -0.000013952 0.000079333 0.000040170 -0.000063152 0.000015277 0.000040693 -0.000023481 0.000118302 0.000087695 0.000072913 -0.000019490 0.000013479 0.000024853 -0.000009182 -0.000113649 -0.000025829 0.000013250 0.000023708 0.000014409 -0.000001893 -0.000006012 0.000011766 0.000001784 0.000004291 -0.000007905 0.000002631 -0.000003998 0.000013521 0.000004809 0.000003787 -0.000011133 0.000007419 0.000002932 -0.000000133 -0.000005790 0.000001599 0.000003362 -0.000006153 -0.000008020 -0.000005391 0.000001999 -0.000005084 -0.000011220 0.000002657 0.000005093 -0.000017711 -0.000001921 -0.000006120 -0.000007848 -0.000003292 0.000001510 -0.000007726 -0.000017958 -0.000010649 0.000005518 0.000002188 0.000014628 0.000014694 0.000017307 0.000016103 0.000011045 0.000001483 -0.000000184 -0.000002385 0.000006836 0.000002337 0.000014303 0.000003755 -0.000008326 -0.000006382 259.62629999999984 AuxInfo=1/0/N:10,8,9,6,7,19,17,15,13,5,18,12,14,16,11,1,3,4,2/E:(2,3)(4,5)/CRV:6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,18.2,19.1/rA:36ClO1NN2CCCCCCC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8s9;s3s5;s11;s3;s4s12;s12;s2s4s13;s14;s1s15;s17s18;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s3;s13;s13;s15;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000074520 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C15H17ClN2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 259.62629999999984 0 1 AuxInfo=1/0/N:10,8,9,6,7,19,17,15,13,5,18,12,14,16,11,1,3,4,2/E:(2,3)(4,5)/CRV:6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,18.2,19.1/rA:36ClO1NN2CCCCCCC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8s9;s3s5;s11;s3;s4s12;s12;s2s4s13;s14;s1s15;s17s18;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s3;s13;s13;s15;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6702.inp" -scrdir="/scratch/" chk=000074520-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 000074520 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 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000320 0.000093 0.087906 0.028760 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.417899e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1512.1007799176 232 536 232 73 73 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 259.62629999999984 AuxInfo=1/0/N:10,8,9,6,7,19,17,15,13,5,18,12,14,16,11,1,3,4,2/E:(2,3)(4,5)/CRV:6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,18.2,19.1/rA:36ClO1NN2CCCCCCC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8s9;s3s5;s11;s3;s4s12;s12;s2s4s13;s14;s1s15;s17s18;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s3;s13;s13;s15;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.252087 0.000000 6.468011 3.278455 0.000000 6.028166 2.363522 3.028635 0.000000 5.463426 5.377901 2.445205 4.570670 0.000000 6.877778 5.433537 2.914769 5.232876 1.558319 0.000000 5.702852 6.452209 3.212104 5.644915 1.563010 2.551553 0.000000 7.406341 6.956640 4.405014 6.704106 2.550828 1.547556 2.982067 0.000000 6.351528 7.779663 4.607138 7.037983 2.564107 2.988151 1.546926 2.554236 0.000000 7.572996 7.831979 4.892711 7.485864 3.000386 2.557366 2.559923 1.547168 1.546748 0.000000 5.245239 4.125742 1.360495 3.123990 1.527647 2.582822 2.555647 3.932205 3.921641 4.445126 0.000000 4.144872 4.332750 2.444061 2.553209 2.602576 3.831396 3.502642 5.056355 4.823940 5.577539 1.437683 0.000000 6.959088 2.463054 1.459231 2.457215 3.843002 4.345928 4.482861 5.852819 5.954086 6.312367 2.508029 2.968772 0.000000 4.691473 3.607457 3.018182 1.359683 3.947825 4.949397 4.909390 6.297727 6.276910 6.945772 2.571405 1.479344 2.863467 0.000000 2.783101 5.756009 3.704380 3.802914 2.974295 4.404300 3.567690 5.292002 4.636337 5.644118 2.471622 1.447634 4.340721 2.514489 0.000000 7.071508 1.267248 2.440866 1.364302 4.519363 4.896893 5.528399 6.438543 6.933926 7.196971 3.116643 3.156886 1.580809 2.442317 4.578687 0.000000 4.094346 4.726517 4.430970 2.368227 5.080786 6.210525 5.927317 7.449025 7.227796 8.050958 3.846350 2.496473 4.172583 1.451422 2.826572 3.654810 0.000000 1.826691 6.434346 4.872490 4.206021 4.349989 5.747466 4.879711 6.596404 5.874174 6.951266 3.747101 2.461697 5.238084 2.865018 1.382500 5.253424 2.423079 0.000000 2.804740 6.021447 5.193034 3.663281 5.264567 6.559144 5.942201 7.596923 7.087438 8.077558 4.316513 2.881027 5.190398 2.495647 2.458491 4.899556 1.387523 1.429362 0.000000 4.787289 5.952302 3.323285 4.843852 1.105622 2.146695 2.176231 2.721979 2.764794 3.299709 2.138103 2.675043 4.629022 4.045853 2.599681 5.061761 4.963943 3.875954 4.925531 0.000000 7.663986 5.212234 2.713990 5.402101 2.213084 1.112795 2.811829 2.159611 3.361588 2.796745 2.894792 4.299364 4.048685 5.301344 5.070609 4.797148 6.661482 6.433459 7.151429 3.086733 0.000000 7.048740 4.962052 3.088591 4.875091 2.200473 1.106316 3.518849 2.195738 4.004115 3.519842 2.800686 3.868383 4.384759 4.758571 4.566752 4.573978 6.015217 5.814444 6.471803 2.507376 1.788308 0.000000 4.928969 6.743141 3.566076 5.613184 2.205507 3.518535 1.106521 3.990832 2.191460 3.518933 2.761914 3.293689 4.624269 4.690830 3.067877 5.682070 5.506156 4.240543 5.353963 2.545084 3.827384 4.372662 0.000000 6.570013 6.235489 2.981550 5.750743 2.188536 2.804513 1.109468 3.385482 2.187059 2.844927 2.815663 3.946535 4.138611 5.203323 4.300492 5.395682 6.333443 5.607047 6.523618 3.087947 2.607519 3.808415 1.777329 0.000000 8.448427 7.262981 5.020704 7.316069 3.510961 2.183436 3.986667 1.106331 3.514986 2.192424 4.753228 5.935220 6.414911 7.070685 6.291350 6.923403 8.279541 7.590312 8.521916 3.732635 2.478021 2.517303 5.037436 4.211315 0.000000 6.925551 7.381283 4.943496 6.866866 2.809953 2.179221 3.393214 1.109065 2.841896 2.183660 4.208645 5.086392 6.384057 6.339683 5.091505 6.805992 7.347801 6.288203 7.349859 2.519854 3.078680 2.515155 4.226630 4.067174 1.777942 0.000000 5.736054 8.217540 5.151159 7.229855 2.842036 3.421399 2.180003 2.849287 1.109450 2.181338 4.218285 4.864626 6.499620 6.338991 4.389424 7.318673 7.132811 5.504107 6.814311 2.589451 4.067046 4.269362 2.501307 3.097272 3.857144 2.688530 0.000000 6.829911 8.559131 5.309884 7.824313 3.521703 3.984010 2.182753 3.514632 1.106632 2.191812 4.730091 5.589236 6.559614 7.032016 5.333466 7.686015 7.932470 6.498216 7.733688 3.784979 4.169913 5.041980 2.521672 2.503745 4.357336 3.856379 1.777539 0.000000 8.143065 8.883687 5.989114 8.514587 3.993904 3.515499 3.517307 2.189040 2.189721 1.106396 5.482797 6.540835 7.415050 7.933044 6.465737 8.266295 8.979613 7.712773 8.909865 4.100660 3.806496 4.360130 4.356839 3.858672 2.536984 2.500426 2.491142 2.543852 0.000000 8.324557 7.746905 4.839243 7.668892 3.436745 2.841334 2.854221 2.180740 2.181385 1.109738 4.691326 5.963443 6.175580 7.259913 6.222470 7.195493 8.459657 7.571073 8.614592 4.015727 2.624855 3.841703 3.857355 2.691262 2.498591 3.094779 3.093093 2.493373 1.778268 0.000000 7.274380 3.596217 1.023888 3.869802 2.547860 2.477720 3.237460 3.926520 4.441315 4.430274 2.042407 3.342309 2.129375 3.985525 4.507042 3.071934 5.415755 5.754623 6.160799 3.547872 1.946695 2.721898 3.861079 2.825854 4.380475 4.640611 5.120413 5.139569 5.519963 4.220808 0.000000 8.014725 2.590371 2.099920 3.364125 4.516162 4.764156 5.010727 6.232367 6.417629 6.625395 3.378727 4.035841 1.099267 3.940858 5.386351 2.209857 5.218662 6.317933 6.267010 5.421504 4.219495 4.842122 5.261670 4.448334 6.665401 6.905506 7.097765 6.945070 7.726452 6.308654 2.308981 0.000000 6.474685 3.266075 2.105039 2.632055 4.155113 4.971323 4.550325 6.409760 6.088584 6.693139 2.769735 2.867824 1.104210 2.708393 4.067176 2.219784 3.786089 4.809102 4.709574 4.868638 4.755890 5.138650 4.429866 4.239498 7.095414 6.883579 6.588235 6.582718 7.786317 6.595539 2.927038 1.813877 0.000000 2.887285 6.476517 3.996197 4.727397 2.601850 4.073525 2.914504 4.690514 3.748390 4.865923 2.685973 2.207272 4.890360 3.511387 1.092886 5.334162 3.918890 2.138841 3.439006 2.071037 4.811254 4.424660 2.380820 3.821456 5.752465 4.433425 3.382402 4.418175 5.600530 5.534385 4.629258 5.854897 4.672220 0.000000 4.969690 4.707511 5.101884 2.514194 6.041582 7.070368 6.928264 8.372554 8.265148 9.034780 4.722655 3.470998 4.581772 2.164898 3.919982 3.807445 1.093952 3.428942 2.165429 5.974253 7.455284 6.786663 6.533839 7.257051 9.146178 8.296836 8.203824 8.971855 9.984826 9.397550 6.071935 5.536136 4.207766 5.012525 0.000000 2.924659 6.887363 6.269448 4.528652 6.321757 7.623829 6.947801 8.614828 8.039866 9.078633 5.409314 3.974568 6.182387 3.488226 3.440240 5.814974 2.166025 2.193465 1.093808 5.920396 8.239162 7.516902 6.293902 7.550972 9.547165 8.306981 7.697097 8.646975 9.872508 9.648701 7.245416 7.239644 5.642606 4.326117 2.518142 0.000000 C15H17ClN2O 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 0 259.62629999999984 AuxInfo=1/0/N:10,8,9,6,7,19,17,15,13,5,18,12,14,16,11,1,3,4,2/E:(2,3)(4,5)/CRV:6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,18.2,19.1/rA:36ClO1NN2CCCCCCC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8s9;s3s5;s11;s3;s4s12;s12;s2s4s13;s14;s1s15;s17s18;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s3;s13;s13;s15;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3480120 0.2768497 0.1653655 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= 11628 NPrTT= 58419 LenC2= 10380 LenP2D= 33585. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 5.31D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 223 223 224 224 224 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1225.08235877906 -1224.53200294688 0.550355832179 -1224.96970161495 -0.437698668070 -1223.68913498117 1.280566633784 -1225.45716988805 -1.768034906884 -1225.45471421514 0.002455672914 -1225.45834308367 -0.003628868534 -1225.47002030678 -0.011677223114 -1225.47005114248 -0.000030835699 -1225.47010881444 -0.000057671954 -1225.47011311025 -0.000004295812 -1225.47022903743 -0.000115927178 -1225.47022775969 0.000001277734 -1225.47022955430 -0.000001794610 -1225.47022978666 -0.000000232356 -1225.47023007034 -0.000000283683 -1225.47023008316 -0.000000012816 -1225.47023008422 -0.000000001060 -1225.47023008441 -0.000000000189 -1225.47023008446 -0.000000000050 -1225.47023008 20 1.220337504021e+03 -5.897046620589e+03 1.939138106566e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371777720. IVT= 183262 IEndB= 183262 NGot= 939524096 MDV= 574070929 LenX= 574070929 LenY= 574016664 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523500 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371605127. 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.16D-14 1.00D-09 XBig12= 8.99D+02 1.68D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.16D-14 1.00D-09 XBig12= 2.72D+02 2.41D+00. 108 vectors produced by pass 2 Test12= 1.16D-14 1.00D-09 XBig12= 1.50D+00 1.65D-01. 108 vectors produced by pass 3 Test12= 1.16D-14 1.00D-09 XBig12= 1.53D-03 4.41D-03. 71 vectors produced by pass 4 Test12= 1.16D-14 1.00D-09 XBig12= 2.01D-07 4.20D-05. 8 vectors produced by pass 5 Test12= 1.16D-14 1.00D-09 XBig12= 2.68D-11 8.25D-07. 2 vectors produced by pass 6 Test12= 1.16D-14 1.00D-09 XBig12= 6.51D-15 1.11D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 513 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 202.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 233.759 12.397 259.573 8.359 -2.545 114.269 451.542 33.177 593.716 41.861 -18.821 197.732 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3101.100S Tue Jun 6 16:17:34 2017 -100.70637 -18.72253 -14.08296 -13.98215 -9.99415 -9.98699 -9.97009 -9.96546 -9.95728 -9.94313 -9.94214 -9.93066 -9.92817 -9.92762 -9.92250 -9.91581 -9.91542 -9.91368 -9.91123 -9.18537 -7.01110 -6.99736 -6.99714 -0.93485 -0.91330 -0.84051 -0.80914 -0.78748 -0.75996 -0.73076 -0.70265 -0.69496 -0.68267 -0.65501 -0.63270 -0.58261 -0.57343 -0.55706 -0.54955 -0.52898 -0.51248 -0.49686 -0.46211 -0.45857 -0.44499 -0.43438 -0.42630 -0.41811 -0.41366 -0.41120 -0.39549 -0.39201 -0.37750 -0.36574 -0.36061 -0.35872 -0.35486 -0.34386 -0.33839 -0.32893 -0.32644 -0.32505 -0.31201 -0.30045 -0.29679 -0.29233 -0.28402 -0.27315 -0.25402 -0.24820 -0.20664 -0.18816 -0.18014 -0.11230 -0.05316 -0.03052 -0.01948 -0.00140 0.02595 0.06106 0.06885 0.07330 0.08343 0.08890 0.09377 0.09687 0.10597 0.11744 0.12154 0.12903 0.13499 0.13970 0.14289 0.15111 0.15478 0.15901 0.16011 0.16576 0.16985 0.17518 0.18277 0.18558 0.19371 0.19622 0.20091 0.20762 0.21280 0.22170 0.23048 0.24868 0.25180 0.25555 0.26620 0.26952 0.28081 0.28677 0.29074 0.29700 0.30509 0.31034 0.31608 0.32091 0.32971 0.33233 0.34263 0.34785 0.34897 0.35746 0.36658 0.36998 0.37837 0.38503 0.38717 0.39259 0.39881 0.40444 0.40994 0.41820 0.43690 0.44057 0.44753 0.45201 0.46031 0.46862 0.48263 0.49594 0.50163 0.50371 0.51594 0.52335 0.52856 0.55397 0.58717 0.59416 0.60264 0.62087 0.62712 0.64159 0.65557 0.66978 0.68550 0.68840 0.69805 0.70664 0.71529 0.72980 0.75548 0.78149 0.80889 0.81515 0.83166 0.85063 0.86877 0.87777 0.88831 0.91742 0.92477 0.94233 0.94738 0.96035 0.96942 0.98570 0.99582 1.01063 1.03020 1.05572 1.08136 1.08461 1.09436 1.10594 1.11229 1.12979 1.14063 1.15386 1.16556 1.17784 1.18665 1.21184 1.22081 1.24357 1.25183 1.33600 1.36366 1.39157 1.41822 1.43035 1.48601 1.53326 1.68312 5.87267 5.90435 5.91004 8.82689 22.31578 22.45391 22.48065 22.51313 22.54875 22.55735 22.57933 22.59555 22.62996 22.64864 22.66027 22.67376 22.68291 22.71883 22.76596 31.47899 31.56808 41.56328 217.73106 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 Cl O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.069132 -0.229178 -0.329607 -0.011609 -0.202656 -0.445174 -0.432269 -0.412181 -0.400009 -0.389992 0.361374 0.256117 -0.552813 -0.026173 -0.289974 -0.026271 -0.306065 -0.194449 -0.235238 0.237468 0.163197 0.240843 0.229269 0.200560 0.214867 0.206141 0.202184 0.212715 0.212894 0.193471 0.321212 0.254881 0.266218 0.253166 0.267519 0.258693 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 Cl O N N C C C C C C C C C C C C C C C -0.069132 -0.229178 -0.008395 -0.011609 0.034812 -0.041134 -0.002439 0.008826 0.014891 0.016372 0.361374 0.256117 -0.031714 -0.026173 -0.036808 -0.026271 -0.038546 -0.194449 0.023456 0.00000 2.45164416e+00 -1.48177575e+00 1.07282926e+00 2.33758655e+02 1.23974549e+01 2.59572931e+02 8.35850880e+00 -2.54473300e+00 1.14268752e+02 -13.5366 -1.3202 0.0017 0.0018 0.0019 7.6730 30.1827 53.5978 65.9879 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.1090 53.5878 65.9407 67.4951 118.6957 137.1953 164.6473 183.1616 215.8295 221.2138 232.9502 291.9789 304.3459 315.0513 328.7035 374.7133 405.2819 410.6352 427.3995 454.4355 463.5805 488.4646 510.4274 529.7452 553.1207 624.3796 641.7715 673.0988 685.5731 702.2713 745.0688 764.9466 783.1026 783.9417 809.2439 829.6579 843.1236 857.6118 866.5214 886.8485 892.7423 918.4038 955.3480 973.7407 979.3258 1015.7089 1045.8109 1052.8250 1070.8156 1073.3674 1083.6168 1110.8850 1133.1525 1137.1111 1138.3709 1175.9146 1216.4061 1237.0509 1240.7790 1254.3623 1261.4935 1269.8360 1282.7038 1301.1704 1317.3873 1322.7070 1329.9979 1337.3523 1341.2043 1345.9046 1353.3209 1368.8873 1423.4274 1447.4106 1457.2096 1460.6412 1461.6243 1466.5422 1467.9097 1474.2774 1513.4690 1516.4780 1552.6280 1607.1843 1617.5592 2936.8416 2968.7757 2971.6263 2972.6620 2976.3491 3013.9552 3022.1686 3033.4498 3036.9922 3038.7661 3041.6063 3050.8082 3128.4602 3157.2543 3166.7705 3179.0516 3510.8840 3.7057 4.2095 7.5688 4.1488 7.3586 3.5348 5.3323 4.3172 4.6859 2.1981 3.2482 4.1567 8.4777 4.6079 2.1547 4.1258 4.4413 3.6009 3.1420 3.4524 4.5681 1.5981 3.5596 3.6078 5.3598 6.0684 2.9105 3.1895 2.1130 5.4300 3.0258 3.5502 1.7533 2.5137 4.6695 1.7177 2.5671 1.6719 2.7363 1.7871 1.8550 1.9559 2.1550 1.3322 2.3063 2.4557 1.8848 1.6743 2.6879 1.5062 2.2036 2.3484 4.9926 1.6392 2.1515 1.4054 1.5142 1.3143 1.5306 1.5342 1.3395 1.3827 1.3567 1.2529 1.5347 1.3238 2.2193 1.4131 1.4854 1.4879 1.5095 1.8755 3.5333 2.0590 1.0922 1.0873 1.0902 1.3783 1.1812 1.0957 2.3268 4.4838 5.0589 7.3757 8.6908 1.0666 1.0661 1.0655 1.0593 1.0622 1.0839 1.0622 1.0947 1.0963 1.0983 1.0998 1.1029 1.1040 1.0878 1.0911 1.0984 1.0764 0.0019 0.0071 0.0194 0.0111 0.0611 0.0392 0.0852 0.0853 0.1286 0.0634 0.1039 0.2088 0.4627 0.2695 0.1372 0.3413 0.4298 0.3577 0.3382 0.4201 0.5784 0.2247 0.5464 0.5965 0.9661 1.3939 0.7063 0.8514 0.5851 1.5778 0.9896 1.2239 0.6335 0.9102 1.8017 0.6966 1.0752 0.7245 1.2105 0.8281 0.8711 0.9720 1.1588 0.7442 1.3032 1.4927 1.2146 1.0934 1.8159 1.0224 1.5245 1.7075 3.7771 1.2488 1.6427 1.1450 1.3201 1.1850 1.3884 1.4223 1.2559 1.3136 1.3152 1.2498 1.5693 1.3646 2.3130 1.4891 1.5742 1.5880 1.6288 2.0706 4.2179 2.5415 1.3664 1.3667 1.3723 1.7465 1.4996 1.4031 3.1402 6.0753 7.1853 11.2249 13.3977 5.4202 5.5360 5.5438 5.5154 5.5438 5.8014 5.7159 5.9348 5.9575 5.9756 5.9950 6.0479 6.3661 6.3887 6.4469 6.5404 7.8173 0.6173 0.1379 6.0586 0.0505 4.3972 2.7637 2.8072 0.1612 0.1868 1.0851 1.8183 0.8409 0.5013 2.8373 0.3093 10.6873 1.6461 4.6745 1.5945 3.0624 15.2726 4.3321 3.9881 6.3672 7.8805 14.0545 21.0512 46.2881 33.1946 15.8993 12.5091 13.7900 5.0958 11.9438 34.6604 49.2409 2.4962 6.3855 16.8665 9.6908 3.5491 1.4742 5.2702 1.3847 20.1225 2.8494 5.7086 1.7436 3.6026 8.6329 29.9979 0.0450 38.1593 7.2135 4.7893 10.8936 5.3132 7.6554 11.2471 11.3883 4.2203 3.4920 19.9132 2.0519 1.7424 0.7680 3.8993 0.8309 2.6792 20.5234 3.1103 11.5140 35.8020 159.6683 6.9703 2.8894 11.3803 94.8321 23.5605 3.5857 26.8899 139.2441 40.7928 213.4746 553.3156 28.7577 31.5518 19.6211 29.0540 24.4562 10.9354 25.8343 63.7147 63.0456 1.2607 6.9356 96.8278 6.3693 0.3131 3.6813 5.7933 75.3229 17 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.07 0.00 -0.02 -0.08 0.02 -0.05 0.01 0.05 -0.10 -0.05 0.01 0.05 0.01 0.03 -0.07 0.10 0.05 0.09 -0.12 -0.09 -0.08 0.09 0.03 0.10 -0.14 -0.12 -0.07 -0.05 -0.11 0.08 0.01 0.04 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