Gaussian 16 GINC-GALAPAGAR APULGAR Optimization pyrasulfotole CONF6 water EM64L-G16RevC.01 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 37 37 93 93 614 (5D, 7F) 6-311+G(d,p) 105 105 C1[X(C14H13F3N2O4S)] C1[X(C14H13F3N2O4S)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 349.2210095999998 0 1 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;2;3;4;9;10;5;6;7;8;1;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nS0F0F0F0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0264,-2.0117,-1.4866;4.462,.7603,-1.0415;4.4718,1.7788,.8505;4.9476,-.3159,.7554;-1.7281,-1.743,1.5432;-1.3876,-1.6631,-1.6187;.8592,-1.9939,-2.6884;-1.0664,1.99,-.5769;-3.331,2.1469,-.2377;-4.2922,1.3491,.2962;.7607,-.9095,-.2939;.0088,-.374,.7467;-2.3896,.3157,.6192;-1.4438,-.6887,.9901;-3.7688,.265,.8323;2.0969,-.5841,-.4606;-2.1129,1.5309,-.1165;2.7009,.2832,.437;.6397,.469,1.6506;1.9769,.7953,1.5042;-4.6122,-.7429,1.5089;.1626,-3.6132,-.7396;-3.6753,3.2905,-1.0404;4.1459,.6315,.2515;2.6567,-.9988,-1.2883;.0758,.8943,2.4705;-5.255,1.6592,.3322;2.4338,1.461,2.2235;-5.6596,-.4478,1.4961;-4.3005,-.8713,2.5443;-4.5194,-1.7091,1.0148;1.2127,-3.8435,-.5723;-.3814,-3.6285,.2015;-.2696,-4.3356,-1.4327;-2.7614,3.8356,-1.2548;-4.346,3.9497,-.4926;-4.1418,2.9953,-1.9799; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-5070278/Gau-39130.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-5070278/" chk=/home/apulgar/almacen/pesticidas/27_herbicides/pyrasulfotole/gaussian/water #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization pyrasulfotole CONF6 water 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 32 19 19 19 16 16 16 16 14 14 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 31.9720718 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 1 1 0 0 0 0 2 2 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 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -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 /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. 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 1 1 1 2 3 4 5 8 9 9 9 10 10 11 11 12 12 13 13 13 15 16 16 18 18 19 19 20 21 21 21 22 22 22 23 23 23 6 7 11 22 24 24 24 14 17 10 17 23 15 27 12 16 14 19 14 15 17 21 18 25 20 24 20 26 28 29 30 31 32 33 34 35 36 37 1.4623 1.4623 1.7823 1.7724 1.3373 1.3347 1.3395 1.2241 1.2321 1.3584 1.3703 1.439 1.3179 1.0122 1.391 1.3853 1.5061 1.3877 1.4286 1.3965 1.4471 1.4781 1.3866 1.0819 1.3875 1.4979 1.3842 1.0822 1.0814 1.0883 1.0889 1.0891 1.088 1.0872 1.0904 1.0855 1.0883 1.0897 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 7 7 11 10 10 17 9 9 15 1 1 12 11 11 14 14 14 15 5 5 12 10 10 13 11 11 18 8 8 9 16 16 20 12 12 20 18 18 19 15 15 15 29 29 30 1 1 1 32 32 33 9 9 9 35 35 36 2 2 2 3 3 4 1 1 1 1 1 1 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 7 11 22 11 22 22 17 23 23 15 27 27 12 16 16 14 19 19 15 17 17 12 13 13 13 21 21 18 25 25 9 13 13 20 24 24 20 26 26 19 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 3 4 18 4 18 18 118.2669 108.1446 109.1315 107.9312 108.2747 104.1893 109.2813 121.1053 128.2649 111.224 120.4798 127.97 121.0645 117.5209 121.3989 124.1814 118.3821 117.3981 126.0589 126.5689 107.2727 118.4856 124.6929 116.7223 107.4694 121.3716 131.159 119.2874 120.0757 120.6352 123.669 131.705 104.6246 120.0928 119.0468 120.8478 120.8972 119.692 119.3992 119.8964 121.2281 118.8697 111.0313 110.6274 110.4074 108.5745 108.4957 107.603 109.2837 109.8222 107.476 110.2915 109.8812 110.0365 107.9261 110.3721 111.5984 108.3027 109.0332 109.5278 107.0586 106.8834 111.7276 107.0309 112.3278 111.493 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 7 22 22 6 6 6 7 7 7 11 11 11 17 17 23 23 10 10 23 23 10 10 10 17 17 17 9 9 27 27 1 1 16 16 1 1 12 12 11 11 19 19 11 11 14 14 15 15 17 17 14 14 17 17 14 14 15 15 10 10 10 13 13 13 11 11 25 25 16 16 24 24 16 16 16 20 20 20 12 12 26 26 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 18 18 19 19 19 19 11 11 11 11 11 11 22 22 22 22 22 22 22 22 22 10 10 10 10 17 17 17 17 23 23 23 23 23 23 15 15 15 15 12 12 12 12 16 16 16 16 14 14 14 14 19 19 19 19 14 14 14 14 15 15 15 15 17 17 17 17 21 21 21 21 21 21 18 18 18 18 20 20 20 20 24 24 24 24 24 24 20 20 20 20 12 16 12 16 12 16 32 33 34 32 33 34 32 33 34 15 27 15 27 8 13 8 13 35 36 37 35 36 37 13 21 13 21 14 19 14 19 18 25 18 25 5 13 5 13 20 26 20 26 5 12 5 12 10 21 10 21 8 9 8 9 29 30 31 29 30 31 20 24 20 24 19 28 19 28 2 3 4 2 3 4 18 28 18 28 29.6331 -148.9422 158.6721 -19.9032 -86.3815 95.0432 -175.8225 -54.7135 64.9766 54.2031 175.3121 -64.9978 -60.5006 60.6084 -179.7015 3.4139 177.3614 171.1957 -14.8568 176.0228 -3.5978 9.3664 -170.2543 173.3869 55.209 -66.8306 -21.3527 -139.5305 98.4298 -1.6057 178.3966 -174.9867 5.0156 1.7652 179.4481 -179.715 -2.0322 179.2322 -0.2936 0.6619 -178.8639 79.2214 -104.2272 -98.4825 78.069 1.485 -179.762 179.326 -1.921 0.5203 -175.7929 -175.3848 8.302 -177.2449 2.7525 -0.6881 179.3093 -0.416 179.1611 -176.9501 2.627 -0.5869 -121.2094 119.7898 179.416 58.7935 -60.2072 1.2868 -179.9913 -179.1901 -0.4682 -1.822 179.0596 179.4794 0.361 37.7279 158.0622 -81.8048 -143.5602 -23.2258 96.9072 0.4132 179.5524 -178.3434 0.7958 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 638 A 614 A 982 638 2402.3733856123 37 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 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. One-electron integral symmetry used in STVInt NBasis= 614 RedAO= T EigKep= 1.57D-06 NBF= 614 NBsUse= 610 1.00D-06 EigRej= 8.67D-07 NBFU= 610 Berny optimization. local minimum Step number 23 out of a maximum of 199 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00085 0.00113 0.00150 0.00333 0.00639 0.00713 0.01286 0.01397 0.01568 0.01682 0.01761 0.01829 0.01883 0.01941 0.02020 0.02230 0.02277 0.02282 0.02300 0.02356 0.02404 0.02537 0.03808 0.04613 0.06334 0.06479 0.07405 0.07593 0.07639 0.07972 0.08569 0.08946 0.10778 0.10840 0.12994 0.14761 0.15313 0.15785 0.15970 0.15997 0.16000 0.16001 0.16014 0.16019 0.16040 0.16091 0.16100 0.16172 0.18196 0.20903 0.22437 0.22985 0.23373 0.23755 0.24230 0.24275 0.24535 0.24689 0.24896 0.24993 0.25021 0.25188 0.25316 0.25542 0.26401 0.26515 0.27279 0.27805 0.31214 0.32919 0.33730 0.34766 0.34842 0.34872 0.34920 0.34952 0.35022 0.35035 0.35132 0.35326 0.35518 0.35739 0.35790 0.35909 0.36817 0.39601 0.41489 0.42602 0.43768 0.44816 0.45613 0.46747 0.47650 0.48508 0.48639 0.50434 0.52247 0.54863 0.55666 0.57278 0.60898 0.80208 0.90581 0.90841 0.92947 -1.85204883e-08 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 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 2.79446 2.79450 3.41602 3.38308 2.55602 2.55659 2.57354 2.33922 2.34934 2.60960 2.62254 2.74906 2.51299 1.91706 2.64370 2.62752 2.86186 2.63769 2.70337 2.65580 2.74737 2.80266 2.62931 2.04414 2.63353 2.83847 2.62592 2.04697 2.04564 2.06148 2.06358 2.06438 2.05941 2.05742 2.06221 2.05557 2.05990 2.06534 2.05440 1.88700 1.90380 1.87948 1.89272 1.83403 1.89004 2.08943 2.19663 1.94051 2.09054 2.22161 2.11517 2.04460 2.12323 2.16301 2.06539 2.05285 2.19463 2.21497 1.87252 2.05159 2.16880 2.06119 1.87900 2.12132 2.28270 2.07395 2.10157 2.10760 2.14938 2.29792 1.83568 2.10557 2.08473 2.09228 2.10871 2.08230 2.09216 2.08942 2.10100 2.09270 1.93447 1.91884 1.91550 1.91226 1.90824 1.87348 1.88228 1.88348 1.85599 1.94970 1.94042 1.94736 1.87577 1.90943 1.93694 1.90464 1.91586 1.92044 1.86809 1.85495 1.96416 1.85443 1.96215 1.95257 0.59549 -2.52600 2.83226 -0.28923 -1.43578 1.72592 -3.05778 -0.94890 1.14264 0.96788 3.07677 -1.11488 -1.03808 1.07081 -3.12084 0.11283 3.01025 2.80115 -0.58461 3.01516 -0.10688 0.36202 -2.76002 3.01159 0.94573 -1.17663 -0.66870 -2.73455 1.42628 -0.06696 3.05666 -2.94166 0.18196 0.09301 -3.11707 -3.06960 0.00351 3.12452 -0.00436 0.00313 -3.12575 1.29386 -1.90598 -1.77971 1.30363 -0.01329 3.12388 3.06418 -0.08184 0.07911 -2.99999 -3.00649 0.19760 -3.09689 0.06493 -0.00218 -3.12355 0.04217 -3.12133 -3.05183 0.06786 -0.06625 -2.18302 2.04327 3.05273 0.93596 -1.12094 -0.00017 3.10382 3.12866 -0.05053 -0.00945 -3.13880 -3.11328 0.04055 0.51671 2.62774 -1.57040 -2.66219 -0.55116 1.53388 0.01634 -3.13744 -3.12081 0.00860 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -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 -0.00000 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 -0.00000 -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 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00000 0.00002 -0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00000 -0.00001 -0.00004 -0.00005 0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00002 0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00003 0.00005 0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00002 -0.00002 0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00002 0.00001 0.00000 0.00001 0.00013 0.00012 0.00014 0.00012 0.00013 0.00011 0.00002 0.00001 0.00003 0.00003 0.00003 0.00004 0.00002 0.00001 0.00003 0.00006 -0.00004 -0.00015 -0.00024 -0.00006 -0.00006 0.00016 0.00016 -0.00016 -0.00015 -0.00015 -0.00040 -0.00039 -0.00039 -0.00004 -0.00002 0.00007 0.00008 -0.00012 -0.00007 -0.00011 -0.00005 0.00001 0.00002 -0.00001 -0.00000 0.00011 0.00011 0.00006 0.00006 0.00006 0.00004 0.00011 0.00009 -0.00001 -0.00000 -0.00003 -0.00003 -0.00002 -0.00004 -0.00000 -0.00002 0.00006 0.00006 0.00004 0.00004 -0.00032 -0.00035 -0.00035 -0.00031 -0.00033 -0.00033 0.00006 0.00011 0.00005 0.00010 -0.00005 -0.00004 -0.00010 -0.00009 0.00044 0.00043 0.00045 0.00048 0.00047 0.00049 -0.00001 -0.00002 0.00001 -0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 0.00003 -0.00000 0.00001 0.00002 -0.00002 0.00000 0.00002 0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00002 0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00000 -0.00002 -0.00002 -0.00003 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00001 -0.00000 -0.00000 0.00002 -0.00000 -0.00002 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00002 0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00012 0.00006 0.00012 0.00006 0.00012 0.00006 -0.00019 -0.00018 -0.00019 -0.00021 -0.00020 -0.00021 -0.00020 -0.00019 -0.00020 0.00004 -0.00022 0.00003 -0.00023 -0.00003 0.00000 -0.00001 0.00001 0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 -0.00006 -0.00003 0.00021 0.00025 -0.00012 -0.00007 -0.00006 -0.00001 0.00005 0.00004 -0.00001 -0.00002 0.00018 0.00018 0.00013 0.00013 0.00002 0.00001 0.00006 0.00006 0.00009 0.00008 -0.00006 -0.00006 -0.00005 -0.00009 0.00006 0.00003 0.00011 0.00008 -0.00001 -0.00004 -0.00005 -0.00006 -0.00005 -0.00001 -0.00002 -0.00001 0.00001 -0.00000 0.00002 0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00010 -0.00009 -0.00009 -0.00012 -0.00011 -0.00011 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00003 0.00001 -0.00002 -0.00004 0.00004 0.00002 0.00001 0.00004 -0.00003 0.00001 0.00001 0.00000 0.00002 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00004 -0.00001 0.00000 0.00000 -0.00001 0.00002 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 0.00001 0.00001 -0.00000 -0.00002 -0.00001 -0.00005 -0.00005 -0.00002 -0.00003 -0.00004 0.00000 0.00001 -0.00001 0.00003 -0.00000 -0.00002 0.00001 0.00001 -0.00002 0.00002 -0.00001 -0.00002 0.00002 0.00001 -0.00003 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00002 -0.00000 -0.00003 0.00003 0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00001 -0.00002 0.00000 -0.00001 0.00002 -0.00000 0.00000 -0.00000 0.00000 0.00002 -0.00002 -0.00000 -0.00000 -0.00000 0.00001 0.00002 0.00001 -0.00003 0.00003 -0.00001 -0.00001 0.00026 0.00018 0.00026 0.00018 0.00025 0.00017 -0.00017 -0.00017 -0.00016 -0.00018 -0.00018 -0.00017 -0.00018 -0.00017 -0.00017 0.00010 -0.00025 -0.00012 -0.00047 -0.00008 -0.00006 0.00015 0.00018 -0.00014 -0.00013 -0.00013 -0.00039 -0.00038 -0.00038 -0.00010 -0.00006 0.00028 0.00033 -0.00024 -0.00014 -0.00016 -0.00006 0.00006 0.00006 -0.00001 -0.00002 0.00029 0.00029 0.00018 0.00019 0.00007 0.00005 0.00017 0.00015 0.00008 0.00007 -0.00008 -0.00009 -0.00008 -0.00013 0.00006 0.00001 0.00017 0.00014 0.00003 -0.00000 -0.00038 -0.00041 -0.00040 -0.00032 -0.00035 -0.00034 0.00007 0.00011 0.00008 0.00011 -0.00006 -0.00005 -0.00009 -0.00008 0.00033 0.00033 0.00035 0.00037 0.00036 0.00038 -0.00002 -0.00003 0.00001 -0.00001 2.79446 2.79450 3.41599 3.38308 2.55601 2.55655 2.57357 2.33924 2.34934 2.60964 2.62250 2.74907 2.51300 1.91707 2.64372 2.62751 2.86185 2.63769 2.70336 2.65579 2.74741 2.80265 2.62931 2.04414 2.63352 2.83849 2.62593 2.04697 2.04564 2.06149 2.06357 2.06439 2.05941 2.05742 2.06221 2.05557 2.05991 2.06534 2.05440 1.88700 1.90381 1.87948 1.89272 1.83401 1.89003 2.08938 2.19658 1.94049 2.09051 2.22156 2.11517 2.04461 2.12322 2.16304 2.06539 2.05283 2.19465 2.21498 1.87250 2.05162 2.16879 2.06117 1.87901 2.12133 2.28267 2.07396 2.10155 2.10760 2.14938 2.29790 1.83569 2.10556 2.08470 2.09231 2.10872 2.08230 2.09216 2.08942 2.10101 2.09269 1.93449 1.91884 1.91549 1.91227 1.90822 1.87348 1.88226 1.88350 1.85598 1.94971 1.94041 1.94736 1.87578 1.90941 1.93694 1.90464 1.91586 1.92045 1.86811 1.85495 1.96413 1.85445 1.96214 1.95256 0.59574 -2.52582 2.83252 -0.28905 -1.43553 1.72609 -3.05795 -0.94906 1.14248 0.96770 3.07660 -1.11505 -1.03825 1.07064 -3.12100 0.11293 3.01000 2.80103 -0.58509 3.01508 -0.10694 0.36217 -2.75985 3.01145 0.94560 -1.17676 -0.66909 -2.73494 1.42590 -0.06707 3.05660 -2.94138 0.18229 0.09276 -3.11721 -3.06977 0.00345 3.12458 -0.00430 0.00312 -3.12577 1.29415 -1.90569 -1.77953 1.30382 -0.01322 3.12393 3.06435 -0.08168 0.07919 -2.99992 -3.00657 0.19751 -3.09696 0.06480 -0.00212 -3.12354 0.04234 -3.12119 -3.05180 0.06786 -0.06663 -2.18342 2.04287 3.05241 0.93561 -1.12128 -0.00010 3.10393 3.12874 -0.05042 -0.00951 -3.13885 -3.11337 0.04048 0.51705 2.62807 -1.57005 -2.66182 -0.55080 1.53427 0.01632 -3.13747 -3.12080 0.00860 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000004 0.001738 0.000290 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.260175e-09 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 1 1 1 2 3 4 5 8 9 9 9 10 10 11 11 12 12 13 13 13 15 16 16 18 18 19 19 20 21 21 21 22 22 22 23 23 23 6 7 11 22 24 24 24 14 17 10 17 23 15 27 12 16 14 19 14 15 17 21 18 25 20 24 20 26 28 29 30 31 32 33 34 35 36 37 1.4788 1.4788 1.8077 1.7902 1.3526 1.3529 1.3619 1.2379 1.2432 1.3809 1.3878 1.4547 1.3298 1.0145 1.399 1.3904 1.5144 1.3958 1.4306 1.4054 1.4538 1.4831 1.3914 1.0817 1.3936 1.5021 1.3896 1.0832 1.0825 1.0909 1.092 1.0924 1.0898 1.0887 1.0913 1.0878 1.0901 1.0929 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 7 7 11 10 10 17 9 9 15 1 1 12 11 11 14 14 14 15 5 5 12 10 10 13 11 11 18 8 8 9 16 16 20 12 12 20 18 18 19 15 15 15 29 29 30 1 1 1 32 32 33 9 9 9 35 35 36 2 2 2 3 3 4 1 1 1 1 1 1 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 7 11 22 11 22 22 17 23 23 15 27 27 12 16 16 14 19 19 15 17 17 12 13 13 13 21 21 18 25 25 9 13 13 20 24 24 20 26 26 19 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 3 4 18 4 18 18 117.7086 108.1172 109.0794 107.6861 108.4449 105.082 108.2912 119.7157 125.8575 111.1831 119.7789 127.2886 121.1904 117.1472 121.652 123.9313 118.3383 117.6197 125.7432 126.9084 107.2873 117.5477 124.2628 118.0975 107.6587 121.5426 130.7888 118.8285 120.4111 120.7564 123.1502 131.6613 105.1766 120.64 119.4463 119.8787 120.8204 119.307 119.8722 119.715 120.3782 119.9031 110.8371 109.9415 109.7503 109.5646 109.3343 107.3425 107.8466 107.9156 106.3403 111.7099 111.1776 111.5757 107.4735 109.4021 110.9786 109.1279 109.7709 110.0332 107.0337 106.2807 112.5381 106.251 112.4226 111.874 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 7 7 22 22 6 6 6 7 7 7 11 11 11 17 17 23 23 10 10 23 23 10 10 10 17 17 17 9 9 27 27 1 1 16 16 1 1 12 12 11 11 19 19 11 11 14 14 15 15 17 17 14 14 17 17 14 14 15 15 10 10 10 13 13 13 11 11 25 25 16 16 24 24 16 16 16 20 20 20 12 12 26 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 18 18 19 19 19 11 11 11 11 11 11 22 22 22 22 22 22 22 22 22 10 10 10 10 17 17 17 17 23 23 23 23 23 23 15 15 15 15 12 12 12 12 16 16 16 16 14 14 14 14 19 19 19 19 14 14 14 14 15 15 15 15 17 17 17 17 21 21 21 21 21 21 18 18 18 18 20 20 20 20 24 24 24 24 24 24 20 20 20 12 16 12 16 12 16 32 33 34 32 33 34 32 33 34 15 27 15 27 8 13 8 13 35 36 37 35 36 37 13 21 13 21 14 19 14 19 18 25 18 25 5 13 5 13 20 26 20 26 5 12 5 12 10 21 10 21 8 9 8 9 29 30 31 29 30 31 20 24 20 24 19 28 19 28 2 3 4 2 3 4 18 28 18 34.1188 -144.7292 162.2767 -16.5714 -82.2642 98.8877 -175.198 -54.3677 65.4685 55.4557 176.286 -63.8778 -59.4774 61.353 -178.8108 6.4647 172.4748 160.4941 -33.4958 172.7559 -6.124 20.7422 -158.1378 172.5512 54.1865 -67.4157 -38.3135 -156.6782 81.7196 -3.8368 175.1337 -168.5449 10.4256 5.3288 -178.5947 -175.8753 0.2011 179.0217 -0.25 0.1793 -179.0924 74.1326 -109.2047 -101.97 74.6927 -0.7616 178.9849 175.5646 -4.6888 4.5324 -171.887 -172.259 11.3215 -177.4386 3.7203 -0.1251 -178.9662 2.4161 -178.8391 -174.8568 3.8879 -3.7959 -125.0777 117.0708 174.9083 53.6266 -64.2249 -0.0099 177.8358 179.2591 -2.8951 -0.5414 -179.84 -178.3779 2.3236 29.6054 150.5585 -89.9773 -152.5323 -31.5791 87.8851 0.9361 -179.762 -178.809 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 Grimme-D3 -0.0440719078 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 349.2210095999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;2;3;4;9;10;5;6;7;8;1;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nS0F0F0F0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0264,-2.0117,-1.4866;4.462,.7603,-1.0415;4.4718,1.7788,.8505;4.9476,-.3159,.7555;-1.7281,-1.743,1.5432;-1.3876,-1.6631,-1.6187;.8592,-1.9939,-2.6884;-1.0664,1.99,-.5769;-3.331,2.1468,-.2377;-4.2921,1.3491,.2962;.7607,-.9095,-.2939;.0088,-.374,.7467;-2.3896,.3158,.6192;-1.4438,-.6887,.9901;-3.7688,.265,.8323;2.0969,-.5841,-.4606;-2.1129,1.5308,-.1165;2.7009,.2832,.437;.6397,.469,1.6506;1.977,.7953,1.5042;-4.6122,-.7429,1.5089;.1626,-3.6132,-.7396;-3.6753,3.2905,-1.0404;4.1459,.6315,.2515;2.6567,-.9988,-1.2883;.0758,.8943,2.4705;-5.255,1.6592,.3322;2.4338,1.461,2.2235;-5.6596,-.4478,1.4961;-4.3005,-.8713,2.5443;-4.5194,-1.7091,1.0148;1.2127,-3.8435,-.5723;-.3814,-3.6285,.2015;-.2696,-4.3356,-1.4327;-2.7614,3.8356,-1.2548;-4.346,3.9497,-.4926;-4.1418,2.9953,-1.9799; 0.000000 5.249453 0.000000 6.292152 2.148711 0.000000 5.667529 2.150156 2.150093 0.000000 3.511414 7.159962 7.163940 6.871880 0.000000 1.462343 6.358036 7.230271 6.898346 3.181167 0.000000 1.462256 4.824772 6.309357 5.602771 4.966223 2.510372 0.000000 4.246821 5.682566 5.723163 6.577340 4.343793 3.812354 4.902896 0.000000 5.488646 7.956085 7.886933 8.694071 4.568580 4.494415 6.380429 2.295193 0.000000 5.755298 8.875329 8.792002 9.399830 4.206050 4.601834 6.827925 3.402707 1.358385 0.000000 1.782296 4.128831 4.723235 4.357079 3.203675 2.634070 2.630498 3.438824 5.107428 5.566005 0.000000 2.769471 4.931111 4.956215 4.939195 2.350589 3.034313 3.891972 2.914967 4.298608 4.655146 1.390998 0.000000 3.960836 7.063971 7.019453 7.365596 2.351574 3.150877 5.179707 2.446354 2.230118 2.189074 3.501254 2.498834 0.000000 3.169559 6.411405 6.411143 6.406624 1.224087 2.785446 4.532022 3.126265 3.620634 3.570308 2.560698 1.506095 1.428585 0.000000 4.996429 8.455947 8.378547 8.736109 2.949895 3.923675 6.238337 3.502106 2.208639 1.317857 4.812873 3.832215 1.396536 2.517903 0.000000 2.716129 2.781905 3.597585 3.110896 4.470850 3.827150 2.912465 4.079953 6.080227 6.717847 1.385301 2.421113 4.701445 3.827782 6.066178 0.000000 4.359299 6.684238 6.659992 7.349968 3.690645 3.603366 5.279441 1.232082 1.370342 2.225392 3.774135 2.979152 1.447134 2.568747 2.290119 4.723724 0.000000 4.014890 2.348420 2.354562 2.346937 4.994532 4.972920 4.283095 4.258414 6.349178 7.075228 2.391874 2.788435 5.093831 4.292932 6.481802 1.386602 5.003580 0.000000 4.046221 4.684251 4.128037 4.469386 3.242106 4.398234 4.994105 3.191616 4.706095 5.189646 2.386581 1.387714 3.203730 2.473381 4.488464 2.772972 3.439055 2.399144 0.000000 4.541809 3.557689 2.760253 3.258856 4.491307 5.207325 5.158133 3.875638 5.747607 6.408396 2.760130 2.411341 4.481018 3.764036 5.809149 2.403586 4.460329 1.387523 1.384217 0.000000 5.665597 9.544902 9.450486 9.598957 3.052747 4.585430 7.008431 4.938832 3.611474 2.439213 5.669654 4.697897 2.617698 3.210991 1.478124 6.993928 3.749416 7.462105 5.391786 6.766287 0.000000 1.772406 6.140385 7.083192 6.000371 3.504791 2.641737 2.627737 5.738766 6.755397 6.748531 2.804761 3.567257 4.878189 3.758416 5.741722 3.604834 5.659305 4.796813 4.754520 5.268889 6.007716 0.000000 6.481908 8.521628 8.499255 9.517700 5.983551 5.486936 7.155658 2.951679 1.439028 2.436331 6.154274 5.495028 3.640939 4.993617 3.559426 6.976160 2.528063 7.202980 5.815662 6.682007 4.862591 7.904517 0.000000 5.193930 1.337310 1.334680 1.339506 6.466074 6.275520 5.132014 5.449763 7.644533 8.468592 3.759178 4.286216 6.553368 5.790761 7.944407 2.486579 6.333764 1.497865 3.778478 2.510016 8.953946 5.904753 8.361252 0.000000 2.825510 2.532744 3.947701 3.145149 5.272357 4.111796 2.486216 4.827096 6.844796 7.503995 2.142862 3.397539 5.552603 4.701256 6.883412 1.081931 5.524633 2.149921 3.854868 3.388034 7.792700 3.654687 7.652070 2.691934 0.000000 4.909813 5.620590 4.767767 5.304774 3.327144 5.040261 5.964092 3.434012 4.528762 4.900394 3.371152 2.141201 3.136945 2.647052 4.226229 3.855106 3.447956 3.376381 1.082215 2.134941 5.057953 5.534515 5.669159 4.643108 4.937008 0.000000 6.684077 9.854737 9.741391 10.400677 5.047819 5.458996 7.736500 4.298891 2.065089 1.012195 6.571026 5.658038 3.177725 4.524408 2.098258 7.727281 3.176579 8.074715 6.156505 7.377066 2.750953 7.635279 2.653436 9.457234 8.502134 5.794413 0.000000 5.623168 3.907069 2.477877 3.410591 5.296228 6.255088 6.208294 4.513743 6.305585 6.997511 3.841329 3.380662 5.210578 4.601980 6.468222 3.391247 5.113988 2.156498 2.128604 1.081404 7.417113 6.299729 7.163890 2.740143 4.293454 2.437629 7.920464 0.000000 6.608569 10.504601 10.393311 10.633901 4.139643 5.424851 7.899102 5.598047 3.893701 2.557115 6.681108 5.718205 3.470635 4.252874 2.126937 8.000632 4.369745 8.458990 6.367589 7.737087 1.088300 6.994029 4.934174 9.942906 8.787361 5.970452 2.440828 8.347205 0.000000 6.022575 9.607432 9.319137 9.435959 2.894778 5.142271 7.434034 5.328118 4.217657 3.159799 5.802812 4.695625 2.960910 3.257255 2.122423 7.073801 4.199488 7.402295 5.196280 6.577703 1.088926 6.182417 5.528210 8.880148 7.944095 4.719687 3.493899 7.133967 1.767807 0.000000 5.197415 9.538996 9.645437 9.572516 2.841066 4.092145 6.536401 5.304746 4.224857 3.149741 5.498288 4.728504 2.965255 3.240529 2.119823 6.871482 4.191449 7.512381 5.636034 6.979524 1.089097 5.350222 5.471026 9.008197 7.570027 5.478419 3.514570 7.736742 1.767071 1.757612 0.000000 2.366208 5.654543 6.652537 5.306300 4.187546 3.551181 2.832648 6.262979 7.526065 7.617182 2.981701 3.902126 5.629879 4.410376 6.608190 3.379060 6.336517 4.501445 4.885423 5.139444 6.919106 1.088029 8.660621 5.413635 3.269592 5.744433 8.539865 6.119289 7.939641 6.995958 6.319157 0.000000 2.372790 6.653259 7.294771 6.299128 2.677453 2.861536 3.544353 5.713437 6.499829 6.330877 2.990471 3.322830 4.445723 3.223884 5.199208 3.981025 5.451452 4.985721 4.464555 5.179621 5.285380 1.087151 7.763052 6.216587 4.285432 5.080728 7.192279 6.157692 6.297021 5.333945 4.633439 1.784971 0.000000 2.343321 6.964894 8.067188 6.940143 4.207697 2.902889 2.886916 6.432813 7.267912 7.175417 3.754570 4.530078 5.508161 4.533127 6.208097 4.540794 6.288540 5.801093 5.780828 6.324386 6.357544 1.090398 8.361253 6.855972 4.440499 6.535063 7.994191 7.367303 7.262612 6.638318 5.563281 1.783167 1.784142 0.000000 6.482031 7.853710 7.809155 8.983621 6.325949 5.679440 7.010575 2.595890 2.052021 3.306233 5.987011 5.422293 4.004927 5.219644 4.256794 6.615698 2.651080 6.731919 5.598484 6.269576 5.659159 8.018757 1.085533 7.761827 7.261458 5.529829 3.670643 6.687845 5.857876 6.241529 6.243828 8.673456 7.968600 8.544587 0.000000 7.459500 9.383728 9.179939 10.301676 6.588260 6.443911 8.200164 3.821392 2.084597 2.718101 7.051888 6.260584 4.274269 5.668824 3.958016 7.878246 3.313460 7.997896 6.447179 7.342843 5.108587 8.808307 1.088295 9.147465 8.611540 6.137440 2.598715 7.715979 5.001887 5.697965 5.858710 9.572882 8.580754 9.281566 1.762034 0.000000 6.533545 8.938712 9.147964 10.053023 6.378864 5.423744 7.099623 3.526552 2.100603 2.813029 6.490293 6.001181 4.123778 5.447165 3.937329 7.351249 3.119812 7.747189 6.513476 7.376820 5.134913 7.983648 1.089654 8.902333 7.915192 6.481401 2.893218 7.953644 5.122673 5.953509 5.589508 8.798962 7.923016 8.308785 1.771221 1.778909 0.000000 C14H13F3N2O4S 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 0 349.2210095999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;2;3;4;9;10;5;6;7;8;1;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nS0F0F0F0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.303,2.2516,.8644;4.4699,-.9256,1.1796;4.3397,-2.4166,-.3621;4.9962,-.4269,-.8446;-1.5514,1.3289,-1.971;-1.1315,2.0812,1.0912;1.1642,2.4862,2.0226;-1.1545,-1.7311,1.0864;-3.4327,-1.7691,.8102;-4.3362,-1.0633,.0817;.9065,.8051,.0159;.0828,.077,-.8363;-2.3615,-.3327,-.5175;-1.3436,.4434,-1.1518;-3.7367,-.2175,-.732;2.2139,.418,.2609;-2.17,-1.3219,.5213;2.716,-.7114,-.3674;.6136,-1.0334,-1.4774;1.9214,-1.4269,-1.2517;-4.5087,.6403,-1.6555;.5556,3.5707,-.2922;-3.8517,-2.6155,1.8959;4.1303,-1.1251,-.0984;2.83,.9899,.9421;-.0073,-1.6129,-2.1481;-5.3228,-1.2832,.1348;2.2992,-2.3015,-1.7632;-5.5769,.4556,-1.5592;-4.216,.4536,-2.6876;-4.3196,1.6919,-1.4446;1.6166,3.651,-.5195;-.0109,3.3785,-1.2;.2065,4.4902,.1784;-2.9824,-3.162,2.2482;-4.5915,-3.3355,1.5513;-4.2648,-2.0352,2.7205; 0.3475696 0.1447267 0.1242676 -89.06744 -24.72604 -24.72482 -24.72334 -19.13397 -19.13387 -19.12139 -19.09503 -14.41288 -14.39736 -10.43946 -10.28006 -10.27946 -10.25140 -10.23002 -10.21969 -10.21816 -10.21361 -10.20717 -10.20567 -10.20249 -10.19899 -10.17984 -10.17748 -8.13257 -6.09550 -6.09426 -6.09317 -1.34093 -1.24908 -1.24648 -1.13621 -1.10433 -1.05973 -1.03106 -1.02942 -0.90807 -0.89237 -0.83066 -0.81956 -0.80403 -0.77480 -0.76230 -0.74061 -0.70994 -0.68364 -0.67096 -0.65312 -0.62850 -0.61538 -0.60910 -0.60683 -0.58148 -0.57705 -0.56216 -0.52025 -0.51485 -0.51046 -0.50428 -0.50124 -0.49117 -0.48991 -0.48842 -0.48190 -0.46653 -0.46273 -0.45334 -0.45267 -0.44530 -0.44359 -0.44093 -0.43610 -0.43505 -0.42915 -0.42863 -0.41062 -0.40729 -0.40505 -0.40340 -0.39795 -0.39170 -0.38529 -0.37602 -0.36108 -0.34735 -0.32793 -0.31926 -0.30188 -0.29221 -0.27677 -0.27413 -0.27041 -0.23683 -0.06454 -0.05744 -0.04421 -0.00147 0.00166 0.01196 0.01774 0.02263 0.02930 0.03413 0.03634 0.04101 0.04246 0.04694 0.04875 0.05163 0.05424 0.05678 0.06189 0.06326 0.07327 0.07461 0.07575 0.07996 0.08273 0.08362 0.08858 0.09071 0.09197 0.09950 0.10221 0.10608 0.10936 0.11345 0.11806 0.12476 0.12557 0.12648 0.13096 0.13413 0.13705 0.13955 0.14097 0.14500 0.14866 0.15402 0.15871 0.16195 0.16525 0.16818 0.16838 0.17355 0.17853 0.18124 0.18349 0.18443 0.18635 0.19062 0.19559 0.19821 0.20242 0.20382 0.20801 0.20984 0.21225 0.21671 0.22261 0.22412 0.22654 0.23180 0.23304 0.23798 0.24124 0.24314 0.24812 0.24878 0.25337 0.25638 0.25925 0.26341 0.26561 0.26800 0.27120 0.27529 0.27839 0.28097 0.28641 0.29262 0.29542 0.29906 0.30171 0.30493 0.30764 0.30931 0.31342 0.32159 0.32439 0.32611 0.32965 0.33388 0.34026 0.34200 0.34310 0.34782 0.35216 0.35479 0.35789 0.36029 0.36554 0.37175 0.37498 0.37657 0.38029 0.38184 0.38496 0.39007 0.39807 0.40277 0.40418 0.40803 0.41581 0.41998 0.42247 0.42696 0.42946 0.43081 0.44024 0.44629 0.45162 0.45853 0.46266 0.47688 0.48066 0.48435 0.48795 0.49399 0.50222 0.51057 0.51214 0.51891 0.52480 0.52746 0.54393 0.55166 0.55648 0.55938 0.56668 0.57304 0.58675 0.58934 0.59842 0.60654 0.61612 0.62053 0.62798 0.63273 0.64109 0.64536 0.65635 0.66410 0.66724 0.67360 0.67471 0.67852 0.68507 0.69019 0.69853 0.70255 0.70425 0.70925 0.71478 0.71739 0.72689 0.73155 0.73929 0.74696 0.75061 0.75949 0.76228 0.76849 0.77289 0.78318 0.79207 0.80017 0.80952 0.81672 0.83305 0.84091 0.84347 0.86435 0.87269 0.87978 0.88302 0.88467 0.90162 0.90535 0.90977 0.91425 0.93368 0.93594 0.94384 0.95750 0.96509 0.96987 0.98325 0.98657 1.00399 1.00738 1.02216 1.02891 1.03775 1.05283 1.05989 1.06658 1.07238 1.07472 1.08108 1.09224 1.10186 1.10395 1.11602 1.12684 1.14249 1.14737 1.15853 1.16727 1.17841 1.18770 1.19283 1.20524 1.21223 1.22250 1.23040 1.24722 1.26018 1.26538 1.28022 1.29328 1.30142 1.31041 1.31600 1.32926 1.34128 1.34678 1.36083 1.38169 1.38922 1.39248 1.40174 1.41072 1.41836 1.42217 1.43625 1.44168 1.44836 1.46177 1.46627 1.47222 1.47295 1.47857 1.49227 1.49521 1.50063 1.51581 1.51667 1.52042 1.52353 1.53319 1.55406 1.55717 1.56085 1.56841 1.57210 1.57300 1.58227 1.59373 1.59810 1.60692 1.61277 1.62337 1.65149 1.65786 1.66367 1.67292 1.68646 1.69528 1.70105 1.70567 1.70983 1.72271 1.73376 1.74280 1.75173 1.76610 1.76806 1.77590 1.79240 1.79960 1.80785 1.81744 1.82779 1.83960 1.85236 1.86372 1.88006 1.88566 1.91264 1.92338 1.93123 1.93999 1.95216 1.95438 1.96592 1.97805 1.98250 1.99572 1.99906 2.00457 2.01142 2.02181 2.03526 2.04749 2.05430 2.06167 2.07741 2.08599 2.09314 2.10420 2.11939 2.13575 2.15066 2.15697 2.18612 2.18964 2.20237 2.22054 2.22276 2.23495 2.25858 2.27545 2.30132 2.32752 2.34195 2.38656 2.39359 2.40497 2.42674 2.45119 2.46765 2.47464 2.47956 2.48754 2.50334 2.52403 2.53055 2.53644 2.55083 2.56337 2.57707 2.58703 2.59168 2.60733 2.61712 2.61779 2.63700 2.64875 2.65954 2.67766 2.70112 2.70324 2.72969 2.74163 2.74779 2.77825 2.78737 2.79710 2.80569 2.81904 2.82588 2.83348 2.84444 2.85777 2.86259 2.87002 2.87523 2.89745 2.90143 2.91218 2.91672 2.92835 2.93663 2.94302 2.95328 2.95986 2.96922 2.97826 2.98171 3.00352 3.00806 3.01162 3.03704 3.04221 3.04355 3.06416 3.08052 3.09841 3.11708 3.15365 3.18508 3.20780 3.22777 3.23848 3.27667 3.34182 3.34968 3.36399 3.37463 3.38590 3.42910 3.44237 3.47544 3.49736 3.51210 3.53418 3.56445 3.58080 3.59163 3.63071 3.65443 3.70306 3.71985 3.73677 3.74401 3.74914 3.75639 3.76075 3.76481 3.76973 3.77269 3.78917 3.80156 3.82093 3.83160 3.84321 3.85972 3.90085 3.92419 3.93438 3.96040 3.97293 3.99789 4.02417 4.09253 4.13233 4.15725 4.19658 4.22223 4.23797 4.28759 4.32115 4.48329 4.71614 4.85088 4.88218 4.92058 4.94921 5.04129 5.04744 5.06594 5.09252 5.09933 5.12649 5.16595 5.20153 5.27527 5.30946 5.32681 5.47130 5.78088 5.88258 6.32722 6.34910 6.36910 6.37099 6.38486 6.41237 6.47192 6.75023 6.77254 8.21300 17.36124 17.44615 17.55838 23.50474 23.62616 23.77481 23.89100 23.93565 23.94638 23.94870 23.95658 23.97780 23.99505 24.06923 24.09267 24.11822 24.19652 35.52011 35.60263 49.88206 49.92849 50.03663 50.07597 66.74737 66.75867 66.81362 189.34277 1-A. -11.7700 -3.2574 -5.5225 13.4030 -89.0333 -133.4408 -155.4571 26.1446 -8.5754 -5.7253 36.9438 -7.4637 -29.4800 26.1446 -8.5754 -5.7253 -387.5359 22.7320 -1.3856 -10.4309 -86.2887 9.5386 -7.1402 -54.9092 -22.3998 16.2024 -5411.4709 -2281.3529 -1271.9695 478.4101 -17.6837 77.6712 -88.0602 -69.2451 -27.1736 -1429.4687 -1286.6898 -673.8902 -113.0812 -109.2396 2.8735 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 349.2210095999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;2;3;4;9;10;5;6;7;8;1;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nS0F0F0F0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0968,-1.9719,-1.5854;4.7184,.4441,-.8757;4.5695,1.7547,.854;4.9651,-.3633,1.1253;-1.6816,-1.7532,1.4023;-1.2813,-1.5097,-1.8573;1.0361,-2.0418,-2.7254;-1.1635,2.0561,-.681;-3.4117,2.2186,-.154;-4.3465,1.3612,.3918;.8218,-.8774,-.3427;.0406,-.3171,.6735;-2.3956,.3455,.5909;-1.4187,-.6527,.9005;-3.7677,.2707,.8859;2.1794,-.5995,-.4568;-2.177,1.5852,-.1364;2.7693,.2554,.4691;.6558,.5435,1.5841;2.0138,.8239,1.4929;-4.546,-.7553,1.6216;.0308,-3.5823,-.8062;-3.8343,3.2355,-1.1046;4.2444,.5268,.3884;2.7614,-1.0323,-1.2592;.0623,.9992,2.3673;-5.2893,1.6908,.5698;2.4765,1.4905,2.2094;-5.585,-.4443,1.7383;-4.1024,-.925,2.605;-4.5109,-1.7036,1.0805;1.0484,-3.8651,-.5372;-.6105,-3.5043,.0701;-.3851,-4.2657,-1.5484;-2.9767,3.8751,-1.3014;-4.6323,3.8334,-.6644;-4.178,2.7808,-2.0371; 0.000000 5.263054 0.000000 6.312115 2.175290 0.000000 5.799632 2.171856 2.171672 0.000000 3.483834 7.139907 7.189068 6.796120 0.000000 1.478763 6.385712 7.227652 7.016247 3.293158 0.000000 1.478788 4.812505 6.301597 5.751730 4.950509 2.531233 0.000000 4.316356 6.101952 5.942574 6.831994 4.372642 3.756643 5.080423 0.000000 5.649618 8.352772 8.057951 8.858528 4.603360 4.619473 6.674254 2.314836 0.000000 5.895877 9.198959 8.936633 9.498296 4.221650 4.763994 7.090108 3.430075 1.380942 0.000000 1.807678 4.148934 4.733389 4.425601 3.174861 2.667756 2.660590 3.558325 5.248217 5.680030 0.000000 2.800755 4.986143 4.983540 4.945394 2.357924 3.094318 3.939343 2.986056 4.362640 4.705571 1.398985 0.000000 4.039610 7.264297 7.111070 7.414000 2.360663 3.267579 5.336071 2.462147 2.257440 2.208479 3.566387 2.526006 0.000000 3.196312 6.482385 6.454088 6.394235 1.237862 2.891142 4.593744 3.147008 3.650799 3.589793 2.572145 1.514430 1.430559 0.000000 5.105882 8.668715 8.468231 8.758971 2.952008 4.108110 6.439319 3.524845 2.236645 1.329818 4.887842 3.859154 1.405387 2.523982 0.000000 2.737632 2.776865 3.601744 3.212271 4.437921 3.842745 2.921336 4.275239 6.268480 6.866736 1.390423 2.435557 4.787627 3.845916 6.158526 0.000000 4.463464 7.028225 6.820905 7.509870 3.709209 3.652674 5.493831 1.243215 1.387786 2.244080 3.885899 3.031871 1.453847 2.580346 2.302852 4.884057 0.000000 4.040271 2.375524 2.374173 2.373825 4.971561 4.993481 4.299495 4.475716 6.515132 7.201618 2.394759 2.795601 5.167104 4.306923 6.550224 1.391371 5.157595 0.000000 4.084757 4.750258 4.161303 4.427435 3.282070 4.450989 5.039842 3.275453 4.729895 5.207083 2.399841 1.395804 3.215098 2.490327 4.486557 2.791542 3.474217 2.406841 0.000000 4.578960 3.615182 2.793943 3.202272 4.506210 5.246614 5.192482 4.042212 5.838977 6.477240 2.772125 2.422123 4.526047 3.783230 5.839479 2.419600 4.560376 1.393605 1.389579 0.000000 5.772362 9.669731 9.485791 9.532024 3.041116 4.830115 7.191045 4.964566 3.644631 2.455914 5.717245 4.703956 2.626403 3.211010 1.483104 7.040925 3.765660 7.474131 5.361624 6.748375 0.000000 1.790247 6.179765 7.199915 6.199929 3.340005 2.668792 2.658389 5.764884 6.776929 6.710766 2.856012 3.584885 4.823588 3.687350 5.668953 3.692647 5.659179 4.883984 4.808986 5.350901 5.901999 0.000000 6.542225 8.999593 8.755081 9.764849 5.983824 5.440630 7.361849 2.950119 1.454738 2.452525 6.259045 5.549478 3.646491 4.997328 3.571678 7.161767 2.531284 7.413767 5.885304 6.838316 4.885204 7.842850 0.000000 5.228938 1.352589 1.352888 1.361858 6.429974 6.302695 5.156208 5.720871 7.859575 8.631370 3.770983 4.297165 6.645581 5.807211 8.031582 2.499380 6.529215 1.502051 3.782564 2.506767 8.968565 6.005449 8.650511 0.000000 2.844212 2.481233 3.937289 3.315074 5.229211 4.114554 2.479015 5.027759 7.063851 7.679723 2.150828 3.413258 5.649487 4.720362 6.994895 1.081712 5.700955 2.155309 3.873152 3.402745 7.859667 3.763462 7.857586 2.710097 0.000000 4.944884 5.701286 4.814094 5.237947 3.398278 5.093786 6.010917 3.451310 4.462341 4.844686 3.382709 2.145173 3.102235 2.659567 4.170560 3.874673 3.409703 3.388839 1.083207 2.145612 4.986983 5.573319 5.677851 4.650739 4.956219 0.000000 6.860752 10.188119 9.863036 10.472800 5.056664 5.674315 8.049920 4.326636 2.080310 1.014467 6.691361 5.696457 3.191203 4.536845 2.105269 7.879128 3.193105 8.186011 6.139170 7.412038 2.764471 7.615976 2.703108 9.606206 8.693404 5.687550 0.000000 5.661372 3.954596 2.507446 3.287025 5.335101 6.297621 6.237279 4.682306 6.386475 7.062161 3.854626 3.399977 5.260026 4.634507 6.498395 3.400644 5.212190 2.154009 2.145360 1.082506 7.396214 6.388107 7.338489 2.714804 4.298482 2.468770 7.939499 0.000000 6.757503 10.666934 10.427440 10.568207 4.130727 5.708392 8.143490 5.626267 3.923663 2.570325 6.750299 5.726911 3.480329 4.254897 2.130881 8.070271 4.387225 8.479107 6.320452 7.707827 1.090889 6.918102 4.968726 9.969122 8.887921 5.862708 2.451848 8.303841 0.000000 6.023967 9.581036 9.243813 9.204553 2.827092 5.311516 7.487600 5.321800 4.239239 3.191248 5.739282 4.611324 2.929763 3.190911 2.120562 6.995811 4.186047 7.292157 5.083275 6.457795 1.091997 5.981728 5.580547 8.757294 7.877564 4.593871 3.520365 7.019492 1.783346 0.000000 5.330054 9.675690 9.719250 9.570360 2.847916 4.370171 6.735587 5.333219 4.256272 3.145491 5.580861 4.775333 2.985427 3.270883 2.118485 6.952860 4.212345 7.563881 5.656689 7.009241 1.092425 5.264634 5.443100 9.061381 7.668876 5.465771 3.519802 7.765317 1.781161 1.759839 0.000000 2.363996 5.670320 6.776117 5.510638 3.959128 3.566245 2.848282 6.322486 7.553162 7.568464 3.002557 3.882021 5.555403 4.298011 6.505666 3.456879 6.345820 4.577422 4.908143 5.199984 6.754857 1.089792 8.635981 5.509974 3.388275 5.750630 8.500562 6.185915 7.802712 6.711779 6.180144 0.000000 2.364212 6.699358 7.423182 6.485833 2.447123 2.853744 3.558839 5.638146 6.375656 6.142846 3.020376 3.308567 4.275382 3.078088 4.988362 4.061933 5.329166 5.071252 4.503403 5.257786 5.045045 1.088740 7.562941 6.318295 4.387236 5.100109 7.009326 6.249312 6.073978 5.027114 4.413224 1.802995 0.000000 2.344173 6.977108 8.158692 7.141549 4.086550 2.914475 2.889794 6.428312 7.290399 7.149697 3.793490 4.550774 5.466376 4.485406 6.159982 4.605376 6.279905 5.870312 5.833024 6.395900 6.299550 1.091272 8.268055 6.939096 4.520946 6.576566 8.001085 7.445997 7.241871 6.498344 5.522403 1.799385 1.802787 0.000000 6.611694 8.436149 8.129375 9.323381 6.376990 5.672698 7.289753 2.642231 2.061497 3.326159 6.159120 5.529807 4.046862 5.270358 4.289757 6.879044 2.690831 7.018065 5.711478 6.482532 5.696242 8.056300 1.087761 8.137065 7.550614 5.564655 3.690582 6.910109 5.890699 6.290293 6.256948 8.757646 7.869992 8.546932 0.000000 7.544127 9.948307 9.555085 10.626654 6.647462 6.418771 8.420009 3.897650 2.087591 2.703572 7.214100 6.391593 4.329499 5.735973 3.980493 8.129787 3.370727 8.298828 6.621468 7.608030 5.127323 8.761163 1.090054 9.530953 8.871153 6.266032 2.558414 8.017705 4.997925 5.797578 5.806723 9.568350 8.399840 9.187768 1.774404 0.000000 6.408168 9.271148 9.269766 10.172565 6.214389 5.179799 7.135589 3.383924 2.109314 2.818413 6.422686 5.894059 4.001763 5.294480 3.874667 7.371531 3.007642 7.805264 6.440796 7.391071 5.101517 7.727705 1.092929 9.049855 7.956129 6.368056 3.036312 7.998711 5.160889 5.940304 5.471745 8.586684 7.527927 8.017245 1.783814 1.788559 0.000000 C14H13F3N2O4S 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 0 349.2210095999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;2;3;4;9;10;5;6;7;8;1;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nS0F0F0F0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3605,2.2884,.8271;4.6876,-.6977,1.07;4.3761,-2.4875,-.1265;4.9919,-.6358,-1.0796;-1.4715,1.2728,-1.9566;-1.0552,2.0913,1.2059;1.3174,2.6359,1.8998;-1.3349,-1.654,1.2892;-3.5946,-1.7457,.7951;-4.4398,-1.0266,-.0267;.9476,.7719,.0376;.0972,-.0102,-.7512;-2.3944,-.3469,-.5083;-1.3208,.3819,-1.1105;-3.7545,-.2311,-.8428;2.2692,.4069,.2689;-2.2996,-1.2882,.5956;2.7517,-.7652,-.305;.6046,-1.1851,-1.3083;1.926,-1.5601,-1.0977;-4.4287,.5661,-1.8962;.4564,3.5435,-.4458;-4.1103,-2.3363,2.0205;4.1904,-1.1475,-.1047;2.905,1.0191,.8942;-.0448,-1.8111,-1.9081;-5.4147,-1.2957,-.1061;2.3051,-2.4725,-1.5401;-5.4966,.3451,-1.9263;-3.983,.3499,-2.8693;-4.2852,1.6314,-1.7016;1.4945,3.6116,-.7703;-.2014,3.2453,-1.2605;.1259,4.4753,.0162;-3.3234,-2.9599,2.4389;-4.9736,-2.9594,1.7867;-4.3908,-1.5627,2.7398; 0.3453019 0.1393571 0.1207805 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 633 633 633 633 633 MxSgAt= 37 MxSgA2= 37. 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. One-electron integral symmetry used in STVInt NBasis= 614 RedAO= T EigKep= 1.61D-06 NBF= 614 NBsUse= 610 1.00D-06 EigRej= 9.82D-07 NBFU= 610 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 632 632 632 632 632 MxSgAt= 37 MxSgA2= 37. 1 -4.63066164e+00 -1.28154605e+00 -2.17273699e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 16 9 9 9 8 8 8 8 7 7 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 0.003447235 -0.005309486 0.009455830 0.005171648 0.000936421 -0.015317286 0.004407343 0.013043428 0.007599936 0.011698099 -0.011685596 0.006110892 -0.004072102 -0.016800776 0.008354098 -0.015422481 0.003422869 -0.003453208 0.008964553 0.000241129 -0.014843845 0.015972681 0.008022145 -0.008073106 0.000631618 0.010157957 -0.003772928 -0.013568663 0.002196883 0.000092757 0.001666060 0.003139663 0.000241164 -0.001038795 -0.001628932 0.001942470 0.003542078 -0.004182103 0.001461072 0.001274788 0.013409826 -0.005424515 -0.001222266 -0.009766170 0.005253916 0.003770093 -0.002650005 -0.003906102 -0.004809383 -0.006343049 0.005270077 -0.001932852 0.000036652 -0.000013932 -0.001046440 0.002591774 0.004076050 0.001377700 0.003161064 0.004576082 -0.002911484 -0.001926082 0.001581023 0.000031980 -0.010394268 0.003179888 -0.001240240 0.006582361 -0.003870678 -0.014668240 -0.001596120 0.001280212 0.000228117 0.000492292 -0.000474736 -0.001098346 0.000190712 0.000223129 -0.001541021 0.000727101 0.000119981 0.001923827 0.000651173 -0.000528417 -0.001942670 0.001463819 -0.000402892 0.001754363 -0.000418741 0.001730133 0.001425419 -0.001723868 -0.000939432 0.002140766 0.001853824 -0.000769989 -0.001844547 0.002888309 0.001163333 -0.000774070 0.000577797 -0.001918374 0.002259227 -0.000115832 0.000001451 -0.001596840 0.000361750 0.001643763 -0.000957153 -0.001607923 -0.001647815 0.016800776 0.005719305 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1649.83528274776 -1649.83528701419 -0.000004266428 -1649.83528701190 0.000000002291 -1649.83528705687 -0.000000044977 -1649.83528706208 -0.000000005210 -1649.83528706249 -0.000000000404 -1649.83528706284 -0.000000000356 -1649.83528706279 0.000000000058 -1649.83528706260 0.000000000184 -1649.83528706 9 1.644701506869e+03 -8.642228664075e+03 2.969165392388e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323794799 LenY= 11323387117 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 /usr/local/gaussian/gaussian16/g16/l716.exe) PT66267.300S 2023-04-25T22:27:37.000 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 S F F F O O O O N N 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 0.708032 -0.113664 -0.132235 -0.072467 -0.352590 -0.248258 -0.232959 -0.486480 0.063488 -0.244064 -0.124586 0.689389 0.836762 -0.649743 0.117935 -0.332105 -0.165910 -1.056195 -0.190280 -0.502922 -0.754175 -0.677916 -0.289469 1.282966 0.202630 0.177638 0.430357 0.187000 0.180124 0.202492 0.202927 0.248020 0.253619 0.263905 0.193784 0.191878 0.193073 -0.00000 -89.06930 -24.72622 -24.72596 -24.72195 -19.13546 -19.13530 -19.12396 -19.10037 -14.41320 -14.39800 -10.44361 -10.28615 -10.28428 -10.25811 -10.23592 -10.22530 -10.22307 -10.21704 -10.20944 -10.20854 -10.20635 -10.20332 -10.18666 -10.18030 -8.13379 -6.09670 -6.09556 -6.09440 -1.33025 -1.24435 -1.23917 -1.12705 -1.09348 -1.05493 -1.02729 -1.02241 -0.90656 -0.88848 -0.82945 -0.81747 -0.80259 -0.77497 -0.75980 -0.73921 -0.70849 -0.68247 -0.66914 -0.65066 -0.62671 -0.60910 -0.60525 -0.60222 -0.58068 -0.57639 -0.55984 -0.51794 -0.51330 -0.50750 -0.50026 -0.49880 -0.48794 -0.48732 -0.48605 -0.48082 -0.46636 -0.46466 -0.45314 -0.45048 -0.44492 -0.44430 -0.44093 -0.43697 -0.43522 -0.42977 -0.42819 -0.41074 -0.40675 -0.40649 -0.40252 -0.39995 -0.39102 -0.38644 -0.37442 -0.35852 -0.34496 -0.32661 -0.31785 -0.30301 -0.29310 -0.28153 -0.27648 -0.27178 -0.24067 -0.07191 -0.05926 -0.04745 -0.01167 0.00038 0.01152 0.01731 0.02214 0.02925 0.03109 0.03412 0.03851 0.04114 0.04581 0.04794 0.05055 0.05314 0.05405 0.05860 0.06144 0.06782 0.07200 0.07486 0.07853 0.07954 0.08233 0.08685 0.08864 0.09074 0.09560 0.10118 0.10269 0.10777 0.11005 0.11576 0.11807 0.12248 0.12480 0.12542 0.13406 0.13422 0.13651 0.14014 0.14347 0.14691 0.15306 0.15406 0.16125 0.16251 0.16371 0.16890 0.17011 0.17677 0.17911 0.18107 0.18279 0.18579 0.18793 0.19127 0.19455 0.19916 0.19955 0.20236 0.20463 0.20965 0.21137 0.21757 0.22265 0.22420 0.22863 0.23235 0.23472 0.23606 0.24209 0.24378 0.24751 0.25025 0.25089 0.25514 0.25998 0.26507 0.26626 0.26850 0.27471 0.27586 0.28009 0.28249 0.28685 0.28818 0.29336 0.29934 0.30119 0.30408 0.30500 0.31062 0.31416 0.31797 0.32292 0.32506 0.33170 0.33483 0.33650 0.33947 0.34482 0.34879 0.35184 0.35557 0.35743 0.36067 0.36660 0.36848 0.37222 0.37571 0.37890 0.37988 0.38731 0.39453 0.39529 0.40258 0.40631 0.40826 0.41647 0.41994 0.42318 0.42773 0.42973 0.43546 0.44428 0.45078 0.45509 0.46025 0.46525 0.46953 0.47909 0.48192 0.48881 0.49577 0.50034 0.50709 0.51603 0.52407 0.52750 0.53601 0.54735 0.54911 0.55356 0.56284 0.56890 0.57909 0.58635 0.58819 0.60093 0.61373 0.61701 0.62236 0.62737 0.63816 0.64227 0.65014 0.65903 0.66243 0.66532 0.67387 0.67806 0.68307 0.68962 0.69433 0.69782 0.70082 0.70678 0.71154 0.71469 0.71717 0.72188 0.73664 0.74733 0.75220 0.75588 0.75783 0.76750 0.76823 0.78002 0.78278 0.79265 0.80392 0.81123 0.82269 0.83365 0.83732 0.84006 0.86419 0.87000 0.87585 0.88024 0.88679 0.89399 0.90781 0.91169 0.92488 0.92903 0.93437 0.94818 0.95704 0.96150 0.97116 0.98157 0.98758 1.00574 1.01360 1.02480 1.03919 1.04582 1.05192 1.05481 1.06388 1.06855 1.07390 1.08069 1.08830 1.09512 1.10977 1.11613 1.13308 1.14059 1.14882 1.16327 1.17126 1.18201 1.19088 1.20125 1.20757 1.21938 1.22199 1.23566 1.24534 1.25947 1.27113 1.28563 1.29326 1.29882 1.30761 1.32071 1.33882 1.34210 1.36882 1.37512 1.38109 1.39617 1.40347 1.41138 1.42034 1.42594 1.43326 1.44086 1.44282 1.45341 1.45852 1.46817 1.46927 1.47547 1.48214 1.49967 1.50429 1.50885 1.51562 1.51820 1.52343 1.53063 1.54834 1.55273 1.55843 1.56168 1.56506 1.57116 1.58140 1.58610 1.59371 1.59836 1.60406 1.61863 1.63863 1.64633 1.65354 1.67086 1.67945 1.68605 1.69317 1.70013 1.70579 1.72072 1.72401 1.74461 1.74670 1.75673 1.76327 1.76778 1.78229 1.78799 1.80014 1.80723 1.81449 1.82005 1.84232 1.84717 1.86601 1.87349 1.89388 1.90899 1.92322 1.93041 1.93805 1.94825 1.95225 1.96780 1.97229 1.98237 1.98955 1.99936 2.00312 2.01072 2.02537 2.03235 2.04256 2.05136 2.06936 2.07443 2.09335 2.10500 2.12472 2.12699 2.13769 2.14500 2.16707 2.17601 2.18339 2.20208 2.21173 2.22345 2.24861 2.26115 2.28076 2.29847 2.33128 2.36915 2.37474 2.39109 2.40578 2.43955 2.45791 2.47092 2.47787 2.48710 2.49831 2.52169 2.52576 2.52740 2.54030 2.56744 2.57289 2.57896 2.59279 2.60137 2.60535 2.61543 2.63432 2.64839 2.65855 2.67473 2.69318 2.70199 2.71363 2.72417 2.73965 2.77208 2.77964 2.78164 2.79955 2.80700 2.82034 2.82606 2.83397 2.84654 2.85360 2.85524 2.86470 2.87738 2.89340 2.89980 2.90713 2.91560 2.92041 2.93422 2.93721 2.94777 2.95366 2.95498 2.96410 2.97625 2.99176 2.99729 3.01487 3.02723 3.03249 3.04329 3.06583 3.08399 3.09566 3.13422 3.16084 3.18282 3.20224 3.20866 3.25233 3.30896 3.33261 3.33940 3.35389 3.36742 3.39373 3.41884 3.44767 3.47333 3.48634 3.51860 3.53706 3.56600 3.57147 3.60491 3.62894 3.65331 3.70698 3.73866 3.74086 3.74647 3.75309 3.75818 3.75953 3.76590 3.77110 3.78279 3.79304 3.80437 3.81213 3.84636 3.86117 3.88309 3.91019 3.91698 3.93156 3.95509 3.99238 4.01604 4.08261 4.10449 4.15190 4.16106 4.18850 4.22541 4.26291 4.30510 4.46789 4.69399 4.83651 4.85272 4.90201 4.92575 5.02111 5.03648 5.04278 5.08213 5.09732 5.11960 5.14758 5.19827 5.26953 5.28840 5.30018 5.40751 5.76251 5.84993 6.32433 6.33812 6.36458 6.37345 6.38873 6.40256 6.46080 6.72145 6.73069 8.18358 17.34931 17.43453 17.52916 23.47762 23.60582 23.74329 23.86496 23.91562 23.92017 23.93019 23.93578 23.95742 23.97623 24.03359 24.06993 24.08543 24.16456 35.49340 35.57636 49.87634 49.92414 50.02083 50.05542 66.74805 66.75425 66.80929 189.30800 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 S F F F O O O O N N 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 0.620175 -0.128932 -0.124058 -0.086109 -0.347703 -0.254551 -0.249961 -0.502402 0.100972 -0.233168 -0.139226 0.799440 0.658602 -0.755096 0.231994 -0.302574 -0.179576 -0.945058 -0.204033 -0.464151 -0.762814 -0.640193 -0.295620 1.272107 0.205207 0.182141 0.421738 0.192322 0.182303 0.202807 0.208449 0.248392 0.254979 0.265127 0.191991 0.188007 0.188475 -0.00000 -4.94233325e+00 -1.35325467e+00 -2.63994044e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -12.5622 -3.4396 -6.7101 14.6514 -89.2215 -136.0595 -155.8965 23.1006 -4.5169 -6.5184 37.8377 -9.0003 -28.8373 23.1006 -4.5169 -6.5184 -420.2623 20.8340 -1.8853 -10.3732 -86.3457 -2.3599 -14.4962 -50.4357 -35.3947 10.7720 -5631.0362 -2311.0525 -1304.5820 528.2115 36.4493 21.2889 -97.2077 -52.7620 -29.5650 -1498.8481 -1315.4721 -683.0278 -115.6643 -107.1688 0.5264 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1649.8352871 3.472E-9 8.36E-6 23.9980155,-1.2314649,-22.7665506,-20.4421415,-3.1261561,1.456286 C01 [X(C14H13F3N2O4S1)] -4.8318072 0.9149966 3.0072682 0.000003105 -0.000009823 -0.000000809 -0.000003671 -0.000004047 0.000014174 -0.000007030 -0.000012703 0.000002289 0.000007271 -0.000017497 0.000021735 -0.000005693 0.000000029 0.000002867 0.000008974 -0.000002855 0.000001945 -0.000000908 -0.000003706 0.000016420 0.000012164 -0.000000541 -0.000009914 0.000021620 0.000000868 -0.000012395 -0.000021973 0.000000674 -0.000021653 0.000003200 -0.000005244 -0.000011100 -0.000001609 0.000001880 0.000008536 -0.000008067 -0.000011535 -0.000009729 0.000002506 0.000003524 0.000005462 0.000012736 -0.000003104 0.000007978 0.000003113 0.000001876 0.000010349 -0.000017250 0.000015460 0.000000845 -0.000014204 -0.000001953 0.000007983 -0.000010333 -0.000000273 0.000001257 0.000007956 0.000002877 0.000000567 -0.000002288 0.000002169 -0.000007730 0.000000573 0.000007689 0.000006525 0.000003360 0.000000320 -0.000009978 0.000008874 0.000028885 -0.000007292 0.000002118 -0.000004913 0.000006209 -0.000003188 0.000002949 0.000000588 0.000001969 0.000005381 -0.000002798 -0.000003364 0.000002797 0.000003335 -0.000004328 0.000004927 -0.000006593 -0.000004123 0.000005371 -0.000003277 -0.000001976 0.000002817 -0.000004747 0.000001742 -0.000003276 0.000006998 -0.000001072 -0.000001039 0.000007648 -0.000000734 -0.000003707 0.000007699 0.000004765 -0.000001312 -0.000009684 0.000001225 -0.000000127 -0.000012311 0.000004539 -0.000002840 -0.000011400 349.2210095999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;2;3;4;9;10;5;6;7;8;1;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nS0F0F0F0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0968,-1.9719,-1.5854;4.7184,.4441,-.8757;4.5695,1.7547,.854;4.9651,-.3633,1.1253;-1.6816,-1.7532,1.4023;-1.2813,-1.5097,-1.8573;1.0361,-2.0418,-2.7254;-1.1635,2.0561,-.681;-3.4117,2.2186,-.154;-4.3465,1.3612,.3918;.8218,-.8774,-.3427;.0406,-.3171,.6735;-2.3956,.3455,.5909;-1.4187,-.6527,.9005;-3.7677,.2707,.8859;2.1794,-.5995,-.4568;-2.177,1.5852,-.1364;2.7693,.2554,.4691;.6558,.5435,1.5841;2.0138,.8239,1.4929;-4.546,-.7553,1.6216;.0308,-3.5823,-.8062;-3.8343,3.2355,-1.1046;4.2444,.5268,.3884;2.7614,-1.0323,-1.2592;.0623,.9992,2.3673;-5.2893,1.6908,.5698;2.4765,1.4905,2.2094;-5.585,-.4443,1.7383;-4.1024,-.925,2.605;-4.5109,-1.7036,1.0805;1.0484,-3.8651,-.5372;-.6105,-3.5043,.0701;-.3851,-4.2657,-1.5484;-2.9767,3.8751,-1.3014;-4.6323,3.8334,-.6644;-4.178,2.7808,-2.0371; Gaussian 16 GINC-GALAPAGAR APULGAR Optimization pyrasulfotole CONF6 water EM64L-G16RevC.01 105 C1[X(C14H13F3N2O4S)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 349.2210095999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;2;3;4;9;10;5;6;7;8;1;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nS0F0F0F0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0968,-1.9719,-1.5854;4.7184,.4441,-.8757;4.5695,1.7547,.854;4.9651,-.3633,1.1253;-1.6816,-1.7532,1.4023;-1.2813,-1.5097,-1.8573;1.0361,-2.0418,-2.7254;-1.1635,2.0561,-.681;-3.4117,2.2186,-.154;-4.3465,1.3612,.3918;.8218,-.8774,-.3427;.0406,-.3171,.6735;-2.3956,.3455,.5909;-1.4187,-.6527,.9005;-3.7677,.2707,.8859;2.1794,-.5995,-.4568;-2.177,1.5852,-.1364;2.7693,.2554,.4691;.6558,.5435,1.5841;2.0138,.8239,1.4929;-4.546,-.7553,1.6216;.0308,-3.5823,-.8062;-3.8343,3.2355,-1.1046;4.2444,.5268,.3884;2.7614,-1.0323,-1.2592;.0623,.9992,2.3673;-5.2893,1.6908,.5698;2.4765,1.4905,2.2094;-5.585,-.4443,1.7383;-4.1024,-.925,2.605;-4.5109,-1.7036,1.0805;1.0484,-3.8651,-.5372;-.6105,-3.5043,.0701;-.3851,-4.2657,-1.5484;-2.9767,3.8751,-1.3014;-4.6323,3.8334,-.6644;-4.178,2.7808,-2.0371; Optimization pyrasulfotole CONF6 water Redundant internal coordinates found in file. (old form). 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 32 19 19 19 16 16 16 16 14 14 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 31.9720718 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 1 1 0 0 0 0 2 2 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 13.6000000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/27_herbicides/pyrasulfotole/gaussian/water/CONF6/opt-b3lyp-pople.chk" Berny optimization. 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 1 1 1 2 3 4 5 8 9 9 9 10 10 11 11 12 12 13 13 13 15 16 16 18 18 19 19 20 21 21 21 22 22 22 23 23 23 6 7 11 22 24 24 24 14 17 10 17 23 15 27 12 16 14 19 14 15 17 21 18 25 20 24 20 26 28 29 30 31 32 33 34 35 36 37 1.4788 1.4788 1.8077 1.7902 1.3526 1.3529 1.3619 1.2379 1.2432 1.3809 1.3878 1.4547 1.3298 1.0145 1.399 1.3904 1.5144 1.3958 1.4306 1.4054 1.4538 1.4831 1.3914 1.0817 1.3936 1.5021 1.3896 1.0832 1.0825 1.0909 1.092 1.0924 1.0898 1.0887 1.0913 1.0878 1.0901 1.0929 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 6 6 6 7 7 11 10 10 17 9 9 15 1 1 12 11 11 14 14 14 15 5 5 12 10 10 13 11 11 18 8 8 9 16 16 20 12 12 20 18 18 19 15 15 15 29 29 30 1 1 1 32 32 33 9 9 9 35 35 36 2 2 2 3 3 4 1 1 1 1 1 1 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 7 11 22 11 22 22 17 23 23 15 27 27 12 16 16 14 19 19 15 17 17 12 13 13 13 21 21 18 25 25 9 13 13 20 24 24 20 26 26 19 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 3 4 18 4 18 18 117.7086 108.1172 109.0794 107.6861 108.4449 105.082 108.2912 119.7157 125.8575 111.1831 119.7789 127.2886 121.1904 117.1472 121.652 123.9313 118.3383 117.6197 125.7432 126.9084 107.2873 117.5477 124.2628 118.0975 107.6587 121.5426 130.7888 118.8285 120.4111 120.7564 123.1502 131.6613 105.1766 120.64 119.4463 119.8787 120.8204 119.307 119.8722 119.715 120.3782 119.9031 110.8371 109.9415 109.7503 109.5646 109.3343 107.3425 107.8466 107.9156 106.3403 111.7099 111.1776 111.5757 107.4735 109.4021 110.9786 109.1279 109.7709 110.0332 107.0337 106.2807 112.5381 106.251 112.4226 111.874 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 6 6 7 7 22 22 6 6 6 7 7 7 11 11 11 17 17 23 23 10 10 23 23 10 10 10 17 17 17 9 9 27 27 1 1 16 16 1 1 12 12 11 11 19 19 11 11 14 14 15 15 17 17 14 14 17 17 14 14 15 15 10 10 10 13 13 13 11 11 25 25 16 16 24 24 16 16 16 20 20 20 12 12 26 26 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 18 18 19 19 19 19 11 11 11 11 11 11 22 22 22 22 22 22 22 22 22 10 10 10 10 17 17 17 17 23 23 23 23 23 23 15 15 15 15 12 12 12 12 16 16 16 16 14 14 14 14 19 19 19 19 14 14 14 14 15 15 15 15 17 17 17 17 21 21 21 21 21 21 18 18 18 18 20 20 20 20 24 24 24 24 24 24 20 20 20 20 12 16 12 16 12 16 32 33 34 32 33 34 32 33 34 15 27 15 27 8 13 8 13 35 36 37 35 36 37 13 21 13 21 14 19 14 19 18 25 18 25 5 13 5 13 20 26 20 26 5 12 5 12 10 21 10 21 8 9 8 9 29 30 31 29 30 31 20 24 20 24 19 28 19 28 2 3 4 2 3 4 18 28 18 28 34.1188 -144.7292 162.2767 -16.5714 -82.2642 98.8877 -175.198 -54.3677 65.4685 55.4557 176.286 -63.8778 -59.4774 61.353 -178.8108 6.4647 172.4748 160.4941 -33.4958 172.7559 -6.124 20.7422 -158.1378 172.5512 54.1865 -67.4157 -38.3135 -156.6782 81.7196 -3.8368 175.1337 -168.5449 10.4256 5.3288 -178.5947 -175.8753 0.2011 179.0217 -0.25 0.1793 -179.0924 74.1326 -109.2047 -101.97 74.6927 -0.7616 178.9849 175.5646 -4.6888 4.5324 -171.887 -172.259 11.3215 -177.4386 3.7203 -0.1251 -178.9662 2.4161 -178.8391 -174.8568 3.8879 -3.7959 -125.0777 117.0708 174.9083 53.6266 -64.2249 -0.0099 177.8358 179.2591 -2.8951 -0.5414 -179.84 -178.3779 2.3236 29.6054 150.5585 -89.9773 -152.5323 -31.5791 87.8851 0.9361 -179.762 -178.809 0.4929 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00083 0.00085 0.00139 0.00194 0.00230 0.00306 0.00459 0.00490 0.00808 0.01145 0.01405 0.01518 0.01662 0.01784 0.01885 0.01979 0.02188 0.02229 0.02579 0.02732 0.02834 0.03452 0.04098 0.04117 0.04314 0.04867 0.05350 0.05376 0.05850 0.05923 0.07760 0.09135 0.11093 0.11215 0.11617 0.11689 0.12031 0.12214 0.12352 0.12418 0.12531 0.12714 0.13015 0.13482 0.14221 0.14588 0.15045 0.15455 0.16912 0.16963 0.17284 0.17554 0.17743 0.18439 0.18620 0.19077 0.19790 0.20406 0.20580 0.21160 0.21961 0.22335 0.23331 0.23590 0.23999 0.25049 0.25245 0.26384 0.26623 0.28038 0.30568 0.31366 0.31579 0.32886 0.33262 0.33690 0.33787 0.33812 0.34150 0.34329 0.34511 0.34752 0.34780 0.35010 0.35302 0.35909 0.36167 0.36270 0.36535 0.38871 0.39086 0.39799 0.42088 0.43777 0.44901 0.45429 0.46677 0.48906 0.50239 0.50770 0.51597 0.51765 0.52803 0.67613 0.71055 Angle between quadratic step and forces= 77.35 degrees. 1 2 0.00058642 0.00000029 0.00000027 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 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 2.79446 2.79450 3.41602 3.38308 2.55602 2.55659 2.57354 2.33922 2.34934 2.60960 2.62254 2.74906 2.51299 1.91706 2.64370 2.62752 2.86186 2.63769 2.70337 2.65580 2.74737 2.80266 2.62931 2.04414 2.63353 2.83847 2.62592 2.04697 2.04564 2.06148 2.06358 2.06438 2.05941 2.05742 2.06221 2.05557 2.05990 2.06534 2.05440 1.88700 1.90380 1.87948 1.89272 1.83403 1.89004 2.08943 2.19663 1.94051 2.09054 2.22161 2.11517 2.04460 2.12323 2.16301 2.06539 2.05285 2.19463 2.21497 1.87252 2.05159 2.16880 2.06119 1.87900 2.12132 2.28270 2.07395 2.10157 2.10760 2.14938 2.29792 1.83568 2.10557 2.08473 2.09228 2.10871 2.08230 2.09216 2.08942 2.10100 2.09270 1.93447 1.91884 1.91550 1.91226 1.90824 1.87348 1.88228 1.88348 1.85599 1.94970 1.94042 1.94736 1.87577 1.90943 1.93694 1.90464 1.91586 1.92044 1.86809 1.85495 1.96416 1.85443 1.96215 1.95257 0.59549 -2.52600 2.83226 -0.28923 -1.43578 1.72592 -3.05778 -0.94890 1.14264 0.96788 3.07677 -1.11488 -1.03808 1.07081 -3.12084 0.11283 3.01025 2.80115 -0.58461 3.01516 -0.10688 0.36202 -2.76002 3.01159 0.94573 -1.17663 -0.66870 -2.73455 1.42628 -0.06696 3.05666 -2.94166 0.18196 0.09301 -3.11707 -3.06960 0.00351 3.12452 -0.00436 0.00313 -3.12575 1.29386 -1.90598 -1.77971 1.30363 -0.01329 3.12388 3.06418 -0.08184 0.07911 -2.99999 -3.00649 0.19760 -3.09689 0.06493 -0.00218 -3.12355 0.04217 -3.12133 -3.05183 0.06786 -0.06625 -2.18302 2.04327 3.05273 0.93596 -1.12094 -0.00017 3.10382 3.12866 -0.05053 -0.00945 -3.13880 -3.11328 0.04055 0.51671 2.62774 -1.57040 -2.66219 -0.55116 1.53388 0.01634 -3.13744 -3.12081 0.00860 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -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 -0.00000 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 -0.00000 -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 -0.00000 -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 0.00000 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 0.00000 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 0.00000 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 0.00000 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 0.00000 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 0.00000 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 0.00000 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 -0.00003 -0.00003 -0.00004 -0.00000 -0.00009 0.00009 -0.00001 0.00002 0.00007 -0.00006 0.00001 0.00008 0.00001 0.00004 -0.00002 0.00001 -0.00002 0.00003 -0.00005 0.00005 -0.00000 0.00001 0.00001 -0.00003 0.00003 0.00003 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00004 0.00001 -0.00002 -0.00005 -0.00006 -0.00008 -0.00015 -0.00000 0.00003 -0.00002 0.00003 0.00001 -0.00003 0.00002 0.00000 -0.00001 0.00007 -0.00001 -0.00006 0.00003 -0.00002 -0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00003 0.00002 0.00002 -0.00009 0.00008 0.00000 0.00001 -0.00001 -0.00002 0.00002 -0.00000 0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00000 -0.00000 0.00003 0.00001 0.00001 -0.00000 -0.00004 0.00002 -0.00003 0.00001 0.00000 0.00001 -0.00000 0.00003 -0.00002 -0.00004 0.00003 0.00003 -0.00002 0.00028 0.00017 0.00029 0.00018 0.00030 0.00019 -0.00063 -0.00060 -0.00063 -0.00065 -0.00063 -0.00065 -0.00065 -0.00063 -0.00065 0.00020 -0.00094 0.00007 -0.00108 -0.00016 -0.00008 -0.00002 0.00005 -0.00047 -0.00046 -0.00045 -0.00061 -0.00060 -0.00059 -0.00024 -0.00015 0.00100 0.00109 -0.00042 -0.00019 -0.00030 -0.00008 0.00009 0.00010 -0.00002 -0.00000 0.00050 0.00051 0.00027 0.00029 0.00009 0.00004 0.00030 0.00025 0.00014 0.00013 -0.00015 -0.00017 -0.00006 -0.00017 0.00018 0.00008 0.00027 0.00019 0.00002 -0.00006 -0.00033 -0.00035 -0.00035 -0.00021 -0.00023 -0.00023 0.00010 0.00011 0.00009 0.00009 -0.00009 -0.00005 -0.00009 -0.00005 0.00105 0.00108 0.00112 0.00106 0.00108 0.00113 -0.00001 -0.00005 0.00004 0.00000 -0.00001 -0.00003 -0.00003 -0.00004 -0.00000 -0.00009 0.00009 -0.00001 0.00002 0.00007 -0.00006 0.00001 0.00008 0.00001 0.00004 -0.00002 0.00001 -0.00002 0.00003 -0.00005 0.00005 -0.00000 0.00001 0.00001 -0.00003 0.00003 0.00003 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00004 0.00001 -0.00002 -0.00005 -0.00006 -0.00008 -0.00015 -0.00000 0.00003 -0.00002 0.00003 0.00001 -0.00003 0.00002 0.00000 -0.00001 0.00007 -0.00001 -0.00006 0.00003 -0.00002 -0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00003 0.00002 0.00002 -0.00009 0.00008 0.00000 0.00001 -0.00001 -0.00002 0.00002 -0.00000 0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00000 -0.00000 0.00003 0.00001 0.00001 -0.00000 -0.00004 0.00002 -0.00003 0.00001 0.00000 0.00001 -0.00000 0.00003 -0.00002 -0.00004 0.00003 0.00003 -0.00002 0.00028 0.00017 0.00029 0.00018 0.00030 0.00019 -0.00063 -0.00060 -0.00063 -0.00065 -0.00063 -0.00065 -0.00065 -0.00063 -0.00065 0.00020 -0.00094 0.00007 -0.00108 -0.00016 -0.00008 -0.00002 0.00005 -0.00047 -0.00046 -0.00045 -0.00061 -0.00060 -0.00059 -0.00024 -0.00015 0.00100 0.00109 -0.00042 -0.00019 -0.00030 -0.00008 0.00009 0.00010 -0.00002 -0.00000 0.00050 0.00051 0.00027 0.00029 0.00009 0.00004 0.00030 0.00025 0.00014 0.00013 -0.00015 -0.00017 -0.00006 -0.00017 0.00018 0.00008 0.00027 0.00019 0.00002 -0.00006 -0.00033 -0.00035 -0.00035 -0.00021 -0.00023 -0.00023 0.00010 0.00011 0.00009 0.00009 -0.00009 -0.00005 -0.00009 -0.00005 0.00105 0.00108 0.00112 0.00106 0.00108 0.00113 -0.00001 -0.00005 0.00004 0.00000 2.79445 2.79448 3.41599 3.38304 2.55602 2.55650 2.57363 2.33921 2.34935 2.60967 2.62248 2.74907 2.51307 1.91707 2.64373 2.62750 2.86187 2.63767 2.70339 2.65575 2.74742 2.80266 2.62932 2.04415 2.63351 2.83849 2.62596 2.04697 2.04564 2.06149 2.06357 2.06439 2.05941 2.05743 2.06221 2.05557 2.05991 2.06534 2.05441 1.88699 1.90380 1.87949 1.89274 1.83399 1.89005 2.08941 2.19658 1.94045 2.09046 2.22146 2.11517 2.04463 2.12320 2.16304 2.06541 2.05282 2.19465 2.21497 1.87251 2.05166 2.16879 2.06113 1.87902 2.12130 2.28269 2.07396 2.10155 2.10760 2.14939 2.29789 1.83570 2.10558 2.08464 2.09236 2.10872 2.08231 2.09215 2.08940 2.10101 2.09270 1.93449 1.91884 1.91548 1.91227 1.90823 1.87349 1.88228 1.88351 1.85600 1.94971 1.94041 1.94732 1.87578 1.90940 1.93695 1.90464 1.91587 1.92044 1.86812 1.85493 1.96412 1.85446 1.96217 1.95255 0.59577 -2.52583 2.83256 -0.28904 -1.43548 1.72611 -3.05841 -0.94950 1.14201 0.96723 3.07614 -1.11553 -1.03873 1.07018 -3.12149 0.11303 3.00931 2.80122 -0.58569 3.01500 -0.10697 0.36200 -2.75997 3.01112 0.94527 -1.17707 -0.66931 -2.73515 1.42569 -0.06720 3.05651 -2.94066 0.18305 0.09259 -3.11726 -3.06991 0.00343 3.12461 -0.00426 0.00311 -3.12576 1.29436 -1.90547 -1.77944 1.30392 -0.01320 3.12392 3.06449 -0.08158 0.07925 -2.99987 -3.00664 0.19743 -3.09695 0.06476 -0.00200 -3.12347 0.04244 -3.12114 -3.05180 0.06780 -0.06658 -2.18337 2.04293 3.05251 0.93573 -1.12116 -0.00007 3.10393 3.12875 -0.05044 -0.00954 -3.13885 -3.11337 0.04050 0.51776 2.62882 -1.56928 -2.66114 -0.55008 1.53501 0.01633 -3.13749 -3.12076 0.00861 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000004 0.003919 0.000586 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.325452e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 638 A 614 A 614 982 638 93 93 2378.5555523280 37 37 37 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0438748022 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 5.263054 0.000000 6.312115 2.175290 0.000000 5.799632 2.171856 2.171672 0.000000 3.483834 7.139907 7.189068 6.796120 0.000000 1.478763 6.385712 7.227652 7.016247 3.293158 0.000000 1.478788 4.812505 6.301597 5.751730 4.950509 2.531233 0.000000 4.316356 6.101952 5.942574 6.831994 4.372642 3.756643 5.080423 0.000000 5.649618 8.352772 8.057951 8.858528 4.603360 4.619473 6.674254 2.314836 0.000000 5.895877 9.198959 8.936633 9.498296 4.221650 4.763994 7.090108 3.430075 1.380942 0.000000 1.807678 4.148934 4.733389 4.425601 3.174861 2.667756 2.660590 3.558325 5.248217 5.680030 0.000000 2.800755 4.986143 4.983540 4.945394 2.357924 3.094318 3.939343 2.986056 4.362640 4.705571 1.398985 0.000000 4.039610 7.264297 7.111070 7.414000 2.360663 3.267579 5.336071 2.462147 2.257440 2.208479 3.566387 2.526006 0.000000 3.196312 6.482385 6.454088 6.394235 1.237862 2.891142 4.593744 3.147008 3.650799 3.589793 2.572145 1.514430 1.430559 0.000000 5.105882 8.668715 8.468231 8.758971 2.952008 4.108110 6.439319 3.524845 2.236645 1.329818 4.887842 3.859154 1.405387 2.523982 0.000000 2.737632 2.776865 3.601744 3.212271 4.437921 3.842745 2.921336 4.275239 6.268480 6.866736 1.390423 2.435557 4.787627 3.845916 6.158526 0.000000 4.463464 7.028225 6.820905 7.509870 3.709209 3.652674 5.493831 1.243215 1.387786 2.244080 3.885899 3.031871 1.453847 2.580346 2.302852 4.884057 0.000000 4.040271 2.375524 2.374173 2.373825 4.971561 4.993481 4.299495 4.475716 6.515132 7.201618 2.394759 2.795601 5.167104 4.306923 6.550224 1.391371 5.157595 0.000000 4.084757 4.750258 4.161303 4.427435 3.282070 4.450989 5.039842 3.275453 4.729895 5.207083 2.399841 1.395804 3.215098 2.490327 4.486557 2.791542 3.474217 2.406841 0.000000 4.578960 3.615182 2.793943 3.202272 4.506210 5.246614 5.192482 4.042212 5.838977 6.477240 2.772125 2.422123 4.526047 3.783230 5.839479 2.419600 4.560376 1.393605 1.389579 0.000000 5.772362 9.669731 9.485791 9.532024 3.041116 4.830115 7.191045 4.964566 3.644631 2.455914 5.717245 4.703956 2.626403 3.211010 1.483104 7.040925 3.765660 7.474131 5.361624 6.748375 0.000000 1.790247 6.179765 7.199915 6.199929 3.340005 2.668792 2.658389 5.764884 6.776929 6.710766 2.856012 3.584885 4.823588 3.687350 5.668953 3.692647 5.659179 4.883984 4.808986 5.350901 5.901999 0.000000 6.542225 8.999593 8.755081 9.764849 5.983824 5.440630 7.361849 2.950119 1.454738 2.452525 6.259045 5.549478 3.646491 4.997328 3.571678 7.161767 2.531284 7.413767 5.885304 6.838316 4.885204 7.842850 0.000000 5.228938 1.352589 1.352888 1.361858 6.429974 6.302695 5.156208 5.720871 7.859575 8.631370 3.770983 4.297165 6.645581 5.807211 8.031582 2.499380 6.529215 1.502051 3.782564 2.506767 8.968565 6.005449 8.650511 0.000000 2.844212 2.481233 3.937289 3.315074 5.229211 4.114554 2.479015 5.027759 7.063851 7.679723 2.150828 3.413258 5.649487 4.720362 6.994895 1.081712 5.700955 2.155309 3.873152 3.402745 7.859667 3.763462 7.857586 2.710097 0.000000 4.944884 5.701286 4.814094 5.237947 3.398278 5.093786 6.010917 3.451310 4.462341 4.844686 3.382709 2.145173 3.102235 2.659567 4.170560 3.874673 3.409703 3.388839 1.083207 2.145612 4.986983 5.573319 5.677851 4.650739 4.956219 0.000000 6.860752 10.188119 9.863036 10.472800 5.056664 5.674315 8.049920 4.326636 2.080310 1.014467 6.691361 5.696457 3.191203 4.536845 2.105269 7.879128 3.193105 8.186011 6.139170 7.412038 2.764471 7.615976 2.703108 9.606206 8.693404 5.687550 0.000000 5.661372 3.954596 2.507446 3.287025 5.335101 6.297621 6.237279 4.682306 6.386475 7.062161 3.854626 3.399977 5.260026 4.634507 6.498395 3.400644 5.212190 2.154009 2.145360 1.082506 7.396214 6.388107 7.338489 2.714804 4.298482 2.468770 7.939499 0.000000 6.757503 10.666934 10.427440 10.568207 4.130727 5.708392 8.143490 5.626267 3.923663 2.570325 6.750299 5.726911 3.480329 4.254897 2.130881 8.070271 4.387225 8.479107 6.320452 7.707827 1.090889 6.918102 4.968726 9.969122 8.887921 5.862708 2.451848 8.303841 0.000000 6.023967 9.581036 9.243813 9.204553 2.827092 5.311516 7.487600 5.321800 4.239239 3.191248 5.739282 4.611324 2.929763 3.190911 2.120562 6.995811 4.186047 7.292157 5.083275 6.457795 1.091997 5.981728 5.580547 8.757294 7.877564 4.593871 3.520365 7.019492 1.783346 0.000000 5.330054 9.675690 9.719250 9.570360 2.847916 4.370171 6.735587 5.333219 4.256272 3.145491 5.580861 4.775333 2.985427 3.270883 2.118485 6.952860 4.212345 7.563881 5.656689 7.009241 1.092425 5.264634 5.443100 9.061381 7.668876 5.465771 3.519802 7.765317 1.781161 1.759839 0.000000 2.363996 5.670320 6.776117 5.510638 3.959128 3.566245 2.848282 6.322486 7.553162 7.568464 3.002557 3.882021 5.555403 4.298011 6.505666 3.456879 6.345820 4.577422 4.908143 5.199984 6.754857 1.089792 8.635981 5.509974 3.388275 5.750630 8.500562 6.185915 7.802712 6.711779 6.180144 0.000000 2.364212 6.699358 7.423182 6.485833 2.447123 2.853744 3.558839 5.638146 6.375656 6.142846 3.020376 3.308567 4.275382 3.078088 4.988362 4.061933 5.329166 5.071252 4.503403 5.257786 5.045045 1.088740 7.562941 6.318295 4.387236 5.100109 7.009326 6.249312 6.073978 5.027114 4.413224 1.802995 0.000000 2.344173 6.977108 8.158692 7.141549 4.086550 2.914475 2.889794 6.428312 7.290399 7.149697 3.793490 4.550774 5.466376 4.485406 6.159982 4.605376 6.279905 5.870312 5.833024 6.395900 6.299550 1.091272 8.268055 6.939096 4.520946 6.576566 8.001085 7.445997 7.241871 6.498344 5.522403 1.799385 1.802787 0.000000 6.611694 8.436149 8.129375 9.323381 6.376990 5.672698 7.289753 2.642231 2.061497 3.326159 6.159120 5.529807 4.046862 5.270358 4.289757 6.879044 2.690831 7.018065 5.711478 6.482532 5.696242 8.056300 1.087761 8.137065 7.550614 5.564655 3.690582 6.910109 5.890699 6.290293 6.256948 8.757646 7.869992 8.546932 0.000000 7.544127 9.948307 9.555085 10.626654 6.647462 6.418771 8.420009 3.897650 2.087591 2.703572 7.214100 6.391593 4.329499 5.735973 3.980493 8.129787 3.370727 8.298828 6.621468 7.608030 5.127323 8.761163 1.090054 9.530953 8.871153 6.266032 2.558414 8.017705 4.997925 5.797578 5.806723 9.568350 8.399840 9.187768 1.774404 0.000000 6.408168 9.271148 9.269766 10.172565 6.214389 5.179799 7.135589 3.383924 2.109314 2.818413 6.422686 5.894059 4.001763 5.294480 3.874667 7.371531 3.007642 7.805264 6.440796 7.391071 5.101517 7.727705 1.092929 9.049855 7.956129 6.368056 3.036312 7.998711 5.160889 5.940304 5.471745 8.586684 7.527927 8.017245 1.783814 1.788559 0.000000 C14H13F3N2O4S 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 0 349.2210095999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;2;3;4;9;10;5;6;7;8;1;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nS0F0F0F0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3605,2.2884,.8271;4.6876,-.6977,1.07;4.3761,-2.4875,-.1265;4.9919,-.6358,-1.0796;-1.4715,1.2728,-1.9566;-1.0552,2.0913,1.2059;1.3174,2.6359,1.8998;-1.3349,-1.654,1.2892;-3.5946,-1.7457,.7951;-4.4398,-1.0266,-.0267;.9476,.7719,.0376;.0972,-.0102,-.7512;-2.3944,-.3469,-.5083;-1.3208,.3819,-1.1105;-3.7545,-.2311,-.8428;2.2692,.4069,.2689;-2.2996,-1.2882,.5956;2.7517,-.7652,-.305;.6046,-1.1851,-1.3083;1.926,-1.5601,-1.0977;-4.4287,.5661,-1.8962;.4564,3.5435,-.4458;-4.1103,-2.3363,2.0205;4.1904,-1.1475,-.1047;2.905,1.0191,.8942;-.0448,-1.8111,-1.9081;-5.4147,-1.2957,-.1061;2.3051,-2.4725,-1.5401;-5.4966,.3451,-1.9263;-3.983,.3499,-2.8693;-4.2852,1.6314,-1.7016;1.4945,3.6116,-.7703;-.2014,3.2453,-1.2605;.1259,4.4753,.0162;-3.3234,-2.9599,2.4389;-4.9736,-2.9594,1.7867;-4.3908,-1.5627,2.7398; 0.3453019 0.1393571 0.1207805 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. One-electron integral symmetry used in STVInt NBasis= 614 RedAO= T EigKep= 1.61D-06 NBF= 614 NBsUse= 610 1.00D-06 EigRej= 9.82D-07 NBFU= 610 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 632 632 632 632 632 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1649.83528706247 -1649.83528706288 -0.000000000408 -1649.83528706 2 1.644701507098e+03 -8.642228664574e+03 2.969165392657e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323794799 LenY= 11323387117 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. Using compressed storage, NAtomX= 37. Will process 38 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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. 11454 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 111 IRICut= 277 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 4.81D-14 1.00D-09 XBig12= 2.60D+02 4.84D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 4.81D-14 1.00D-09 XBig12= 5.33D+01 1.14D+00. 111 vectors produced by pass 2 Test12= 4.81D-14 1.00D-09 XBig12= 4.40D-01 6.38D-02. 111 vectors produced by pass 3 Test12= 4.81D-14 1.00D-09 XBig12= 2.36D-03 3.52D-03. 111 vectors produced by pass 4 Test12= 4.81D-14 1.00D-09 XBig12= 8.27D-06 1.94D-04. 103 vectors produced by pass 5 Test12= 4.81D-14 1.00D-09 XBig12= 1.55D-08 1.03D-05. 57 vectors produced by pass 6 Test12= 4.81D-14 1.00D-09 XBig12= 2.47D-11 4.87D-07. 4 vectors produced by pass 7 Test12= 4.81D-14 1.00D-09 XBig12= 3.75D-14 2.61D-08. 2 vectors produced by pass 8 Test12= 4.81D-14 1.00D-09 XBig12= 5.85D-17 1.25D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-14 Solved reduced A of dimension 721 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 307.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 354.338 -2.199 298.262 9.559 -14.718 271.091 369.727 0.582 312.418 15.050 -12.587 289.153 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT34078.300S 2023-04-25T23:38:45.000 -89.06930 -24.72622 -24.72596 -24.72195 -19.13546 -19.13530 -19.12396 -19.10037 -14.41320 -14.39800 -10.44361 -10.28615 -10.28428 -10.25811 -10.23592 -10.22530 -10.22307 -10.21704 -10.20944 -10.20854 -10.20635 -10.20332 -10.18666 -10.18030 -8.13379 -6.09670 -6.09556 -6.09440 -1.33025 -1.24435 -1.23917 -1.12705 -1.09348 -1.05493 -1.02729 -1.02241 -0.90656 -0.88848 -0.82945 -0.81747 -0.80259 -0.77497 -0.75980 -0.73921 -0.70849 -0.68247 -0.66914 -0.65066 -0.62671 -0.60910 -0.60525 -0.60222 -0.58068 -0.57639 -0.55984 -0.51794 -0.51330 -0.50750 -0.50026 -0.49880 -0.48794 -0.48732 -0.48605 -0.48082 -0.46636 -0.46466 -0.45314 -0.45048 -0.44492 -0.44430 -0.44093 -0.43697 -0.43522 -0.42977 -0.42819 -0.41074 -0.40675 -0.40649 -0.40252 -0.39995 -0.39102 -0.38644 -0.37442 -0.35852 -0.34496 -0.32661 -0.31785 -0.30301 -0.29310 -0.28153 -0.27648 -0.27178 -0.24067 -0.07191 -0.05926 -0.04745 -0.01167 0.00038 0.01152 0.01731 0.02214 0.02925 0.03109 0.03412 0.03851 0.04114 0.04581 0.04794 0.05055 0.05314 0.05405 0.05860 0.06144 0.06782 0.07200 0.07486 0.07853 0.07954 0.08233 0.08685 0.08864 0.09074 0.09560 0.10118 0.10269 0.10777 0.11005 0.11576 0.11807 0.12248 0.12480 0.12542 0.13406 0.13422 0.13651 0.14014 0.14347 0.14691 0.15306 0.15406 0.16125 0.16251 0.16371 0.16890 0.17011 0.17677 0.17911 0.18107 0.18279 0.18579 0.18793 0.19127 0.19455 0.19916 0.19955 0.20236 0.20463 0.20965 0.21137 0.21757 0.22265 0.22420 0.22863 0.23235 0.23472 0.23606 0.24209 0.24378 0.24751 0.25025 0.25089 0.25514 0.25998 0.26507 0.26626 0.26850 0.27471 0.27586 0.28009 0.28249 0.28685 0.28818 0.29336 0.29934 0.30119 0.30408 0.30500 0.31062 0.31416 0.31797 0.32292 0.32506 0.33170 0.33483 0.33650 0.33947 0.34482 0.34879 0.35184 0.35557 0.35743 0.36067 0.36660 0.36848 0.37222 0.37571 0.37890 0.37988 0.38731 0.39453 0.39529 0.40258 0.40631 0.40826 0.41647 0.41994 0.42318 0.42773 0.42973 0.43546 0.44428 0.45078 0.45509 0.46025 0.46525 0.46953 0.47909 0.48192 0.48881 0.49577 0.50034 0.50709 0.51603 0.52407 0.52750 0.53601 0.54735 0.54911 0.55356 0.56284 0.56890 0.57909 0.58635 0.58819 0.60093 0.61373 0.61701 0.62236 0.62737 0.63816 0.64227 0.65014 0.65903 0.66243 0.66532 0.67387 0.67806 0.68307 0.68962 0.69433 0.69782 0.70082 0.70678 0.71154 0.71469 0.71717 0.72188 0.73664 0.74733 0.75220 0.75588 0.75783 0.76750 0.76823 0.78002 0.78278 0.79265 0.80392 0.81123 0.82269 0.83365 0.83732 0.84006 0.86419 0.87000 0.87585 0.88024 0.88679 0.89399 0.90781 0.91169 0.92488 0.92903 0.93437 0.94818 0.95704 0.96150 0.97116 0.98157 0.98758 1.00574 1.01360 1.02480 1.03919 1.04582 1.05192 1.05481 1.06388 1.06855 1.07390 1.08069 1.08830 1.09512 1.10977 1.11613 1.13308 1.14059 1.14882 1.16327 1.17126 1.18201 1.19088 1.20125 1.20757 1.21938 1.22199 1.23566 1.24534 1.25947 1.27113 1.28563 1.29326 1.29882 1.30761 1.32071 1.33882 1.34210 1.36882 1.37512 1.38109 1.39617 1.40347 1.41138 1.42034 1.42594 1.43326 1.44086 1.44282 1.45341 1.45852 1.46817 1.46927 1.47547 1.48214 1.49967 1.50429 1.50885 1.51562 1.51820 1.52343 1.53063 1.54834 1.55273 1.55843 1.56168 1.56506 1.57116 1.58140 1.58610 1.59371 1.59836 1.60406 1.61863 1.63863 1.64633 1.65354 1.67086 1.67945 1.68605 1.69317 1.70013 1.70579 1.72072 1.72401 1.74461 1.74670 1.75673 1.76327 1.76778 1.78229 1.78799 1.80014 1.80723 1.81449 1.82005 1.84232 1.84717 1.86601 1.87349 1.89388 1.90899 1.92322 1.93041 1.93805 1.94825 1.95225 1.96780 1.97229 1.98237 1.98955 1.99936 2.00312 2.01072 2.02537 2.03235 2.04256 2.05136 2.06936 2.07443 2.09335 2.10500 2.12472 2.12699 2.13769 2.14500 2.16707 2.17601 2.18339 2.20208 2.21173 2.22345 2.24861 2.26115 2.28076 2.29847 2.33128 2.36915 2.37474 2.39109 2.40578 2.43955 2.45791 2.47092 2.47787 2.48710 2.49831 2.52169 2.52576 2.52740 2.54030 2.56744 2.57289 2.57896 2.59279 2.60137 2.60535 2.61543 2.63432 2.64839 2.65855 2.67473 2.69318 2.70199 2.71363 2.72417 2.73965 2.77208 2.77964 2.78164 2.79955 2.80700 2.82034 2.82606 2.83397 2.84654 2.85360 2.85524 2.86470 2.87738 2.89340 2.89980 2.90713 2.91560 2.92041 2.93422 2.93721 2.94777 2.95366 2.95498 2.96410 2.97625 2.99176 2.99729 3.01487 3.02723 3.03249 3.04329 3.06583 3.08399 3.09566 3.13422 3.16084 3.18282 3.20224 3.20866 3.25233 3.30896 3.33261 3.33940 3.35389 3.36742 3.39373 3.41884 3.44767 3.47333 3.48634 3.51860 3.53706 3.56600 3.57147 3.60491 3.62894 3.65331 3.70698 3.73866 3.74086 3.74647 3.75309 3.75818 3.75953 3.76590 3.77110 3.78279 3.79304 3.80437 3.81213 3.84636 3.86117 3.88309 3.91019 3.91698 3.93156 3.95509 3.99238 4.01604 4.08261 4.10449 4.15190 4.16106 4.18850 4.22541 4.26291 4.30510 4.46789 4.69399 4.83651 4.85272 4.90201 4.92575 5.02111 5.03648 5.04278 5.08213 5.09732 5.11960 5.14758 5.19827 5.26953 5.28840 5.30018 5.40751 5.76251 5.84993 6.32433 6.33812 6.36458 6.37345 6.38873 6.40256 6.46080 6.72145 6.73069 8.18358 17.34931 17.43453 17.52916 23.47762 23.60582 23.74329 23.86496 23.91562 23.92017 23.93019 23.93578 23.95742 23.97623 24.03359 24.06993 24.08543 24.16456 35.49340 35.57636 49.87634 49.92414 50.02083 50.05542 66.74805 66.75425 66.80929 189.30800 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 S F F F O O O O N N 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 0.620175 -0.128932 -0.124058 -0.086109 -0.347703 -0.254551 -0.249961 -0.502402 0.100972 -0.233168 -0.139226 0.799440 0.658602 -0.755096 0.231994 -0.302574 -0.179576 -0.945058 -0.204033 -0.464151 -0.762814 -0.640193 -0.295620 1.272106 0.205207 0.182141 0.421738 0.192322 0.182303 0.202807 0.208449 0.248392 0.254979 0.265127 0.191991 0.188007 0.188475 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 S F F F O O O O N N C C C C C C C C C C C C C C 0.620175 -0.128932 -0.124058 -0.086109 -0.347703 -0.254551 -0.249961 -0.502402 0.100972 0.188570 -0.139226 0.799440 0.658602 -0.755096 0.231994 -0.097367 -0.179576 -0.945058 -0.021892 -0.271830 -0.169254 0.128305 0.272852 1.272106 -0.00000 -4.94233319e+00 -1.35325473e+00 -2.63994035e+00 3.54337538e+02 -2.19911256e+00 2.98261725e+02 9.55877180e+00 -1.47182018e+01 2.71091124e+02 -9.9789 -6.0069 0.0014 0.0017 0.0019 6.7761 19.5633 27.1343 32.2916 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 18.3876 26.8876 32.1439 36.9007 44.2762 81.4069 100.4964 105.8040 113.9320 116.2000 129.6977 138.1168 154.5717 176.5629 194.6508 197.6614 229.3441 240.6208 248.2892 261.9201 267.6290 309.0312 314.0703 330.0541 341.8515 375.3321 399.8992 408.4445 415.5823 449.2391 459.2424 483.3894 500.8975 521.8549 545.3276 574.8073 590.8451 600.9021 629.1322 645.0425 671.7175 698.5305 730.6654 737.4304 745.1758 759.2492 802.2122 824.9191 862.4851 917.0616 926.5621 948.5408 989.0447 991.0353 1001.9931 1012.0078 1042.9796 1048.8389 1052.7767 1074.6609 1077.3086 1088.7318 1095.9787 1128.5460 1152.5420 1181.2885 1192.7014 1227.7116 1258.5392 1285.8606 1302.3481 1315.8282 1326.4329 1350.0122 1368.8600 1398.8857 1420.0025 1421.0802 1425.0608 1434.5470 1444.9250 1449.2069 1466.6919 1470.3249 1494.3824 1510.9811 1522.7762 1592.2827 1598.1804 1605.8074 1638.7084 1648.6565 3046.6211 3047.0217 3055.7922 3110.3499 3125.8070 3132.1419 3161.9380 3165.5125 3174.4019 3191.3942 3209.5537 3215.3605 3574.1878 11.9090 7.1848 7.7262 4.8053 5.2981 3.2018 7.2217 4.2261 1.5498 3.6535 2.5109 4.0875 1.4954 5.3367 4.0363 1.2886 4.4927 5.0736 6.4788 9.0635 3.3555 6.0829 4.2996 5.7665 6.7681 8.1670 8.1223 6.5688 4.5979 7.6420 1.2446 4.7037 8.0303 8.7028 6.6097 10.1689 4.8549 4.7125 4.0337 4.3325 6.7013 9.1639 6.9694 8.2032 7.6043 5.1768 8.0530 6.4944 1.6064 6.1501 1.4864 5.5628 1.3426 1.4217 1.4247 1.5705 9.0702 8.3692 1.5673 1.8406 7.9066 4.0188 7.4881 2.4729 1.7081 1.4269 12.8892 3.9816 2.1734 1.9245 3.3462 3.4280 5.1625 1.1935 2.8731 1.6213 1.9057 1.9922 1.2142 1.0458 1.0444 1.1780 1.4377 1.0789 1.2019 3.0874 3.2496 5.6346 6.6671 5.7893 10.2814 5.9901 1.0376 1.0356 1.0281 1.1008 1.1016 1.1050 1.1076 1.1032 1.1095 1.0907 1.0952 1.0921 1.0836 0.0024 0.0031 0.0047 0.0039 0.0061 0.0125 0.0430 0.0279 0.0119 0.0291 0.0249 0.0459 0.0211 0.0980 0.0901 0.0297 0.1392 0.1731 0.2353 0.3663 0.1416 0.3423 0.2499 0.3701 0.4660 0.6779 0.7653 0.6457 0.4679 0.9087 0.1547 0.6476 1.1871 1.3964 1.1581 1.9796 0.9986 1.0025 0.9407 1.0621 1.7815 2.6345 2.1922 2.6283 2.4879 1.7582 3.0534 2.6038 0.7040 3.0474 0.7518 2.9489 0.7738 0.8227 0.8427 0.9477 5.8132 5.4244 1.0235 1.2524 5.4065 2.8066 5.2994 1.8556 1.3368 1.1732 10.8029 3.5359 2.0282 1.8748 3.3439 3.4969 5.3515 1.2816 3.1718 1.8693 2.2641 2.3704 1.4528 1.2680 1.2847 1.4576 1.8222 1.3742 1.5814 4.1530 4.4397 8.4169 10.0332 8.7956 16.2670 9.5928 5.6746 5.6651 5.6561 6.2743 6.3418 6.3868 6.5242 6.5133 6.5871 6.5451 6.6469 6.6524 8.1562 1.2638 8.2360 2.3720 12.1535 11.1259 9.7050 7.0937 5.0478 3.6994 7.5474 7.1002 7.4445 9.2995 12.1063 2.6299 0.5221 12.3058 3.5135 9.0837 1.5758 36.9786 16.6516 2.5895 23.2374 18.3887 9.4286 9.5535 1.2341 18.5909 37.2694 210.7196 34.0648 122.2749 45.1637 17.6303 5.9276 15.7034 6.4261 32.8965 2.4067 4.9051 41.6564 35.4730 62.9851 38.5153 10.6516 51.3521 7.4588 139.3356 102.0037 47.9131 118.7886 2.4541 65.3037 12.1628 32.8662 63.2256 632.7347 25.5002 33.1144 218.1489 309.5994 395.3034 4.9427 16.1827 4.6951 676.2700 82.7429 87.2413 204.5987 12.9042 200.2693 101.5343 27.4243 9.8619 14.6817 140.8189 23.3154 9.3101 12.4563 20.8489 40.7871 179.3458 77.8947 45.8853 811.3186 371.2248 321.1281 10.4055 1068.6167 733.9027 11.5062 44.0503 10.9400 4.0360 2.0070 17.0745 16.1416 3.4637 2.0887 8.5216 0.3524 0.0350 12.6340 457.4205 0.04 0.03 0.04 0.20 0.32 -0.24 -0.04 0.00 0.29 -0.09 -0.29 -0.30 0.03 0.05 0.11 0.04 0.04 0.05 0.05 0.03 0.03 -0.09 -0.05 0.03 -0.06 -0.07 -0.09 -0.03 -0.05 -0.11 0.02 0.02 0.05 -0.01 0.00 0.10 -0.02 -0.00 0.02 0.00 0.02 0.08 -0.00 -0.01 -0.05 0.03 0.03 0.01 -0.06 -0.04 -0.01 0.01 0.02 0.03 -0.03 -0.03 0.13 -0.02 -0.02 0.10 0.04 0.01 -0.06 0.03 0.03 0.04 -0.12 -0.12 -0.14 0.02 0.02 -0.05 0.05 0.05 -0.03 -0.05 -0.05 0.18 -0.02 -0.06 -0.17 -0.04 -0.04 0.12 0.05 -0.02 -0.13 0.11 0.05 -0.04 0.00 0.00 -0.01 0.03 0.02 0.02 0.02 0.04 0.04 0.05 0.04 0.04 -0.14 -0.14 -0.13 -0.10 -0.12 -0.22 -0.16 -0.16 -0.12 -0.08 -0.12 0.06 0.07 0.14 -0.08 0.05 0.04 0.08 0.01 -0.04 -0.09 0.05 -0.10 -0.14 -0.10 -0.15 -0.01 -0.14 -0.15 0.12 0.00 0.06 -0.00 -0.01 0.13 0.07 -0.00 0.13 0.05 -0.02 -0.07 0.02 0.03 -0.05 -0.05 0.02 0.00 -0.05 0.03 -0.06 -0.09 0.01 0.04 -0.02 -0.02 -0.04 0.03 0.00 0.06 0.00 0.04 0.01 -0.02 0.07 -0.00 -0.10 0.08 0.02 -0.08 0.02 0.01 -0.05 -0.05 -0.07 0.12 -0.01 0.26 0.14 0.04 0.04 -0.02 -0.05 -0.05 0.08 0.11 0.01 -0.16 -0.02 0.16 0.08 0.12 0.06 -0.12 0.01 0.07 -0.00 -0.02 -0.07 -0.05 0.08 0.02 -0.12 -0.03 -0.04 0.17 -0.00 -0.04 0.08 -0.08 -0.09 0.14 -0.03 0.26 0.16 -0.05 0.29 0.22 0.06 0.34 0.08 0.03 -0.02 0.01 0.07 -0.02 -0.03 0.18 0.08 -0.22 0.00 0.23 -0.04 0.07 -0.07 0.05 0.04 -0.03 0.04 0.05 0.01 -0.02 -0.17 -0.01 0.12 -0.15 0.04 -0.01 -0.08 0.05 -0.07 0.02 -0.04 0.04 0.00 -0.09 0.11 -0.03 -0.03 0.03 0.02 -0.07 0.07 -0.01 0.00 -0.05 0.04 -0.00 -0.01 -0.13 -0.00 0.06 0.04 -0.02 0.01 -0.01 -0.12 0.17 0.01 -0.09 0.12 0.08 -0.00 -0.12 -0.01 -0.05 -0.02 -0.25 0.09 -0.02 0.07 0.06 -0.07 0.06 0.04 -0.08 -0.03 -0.17 0.23 -0.08 0.07 -0.13 0.00 -0.10 0.15 0.07 0.01 -0.19 0.14 -0.02 -0.08 0.07 -0.00 -0.12 -0.02 -0.05 -0.05 -0.03 -0.07 0.00 0.00 -0.04 -0.03 -0.30 0.07 0.04 -0.26 0.12 -0.06 -0.26 0.12 -0.06 0.02 0.01 0.04 -0.01 -0.06 -0.03 -0.05 -0.03 -0.07 -0.03 -0.01 -0.03 -0.03 0.04 0.01 -0.00 0.06 -0.02 -0.01 -0.05 0.10 0.01 0.22 0.14 0.04 -0.00 0.02 0.03 -0.13 -0.07 -0.00 0.02 0.02 -0.01 0.05 0.01 -0.00 0.02 0.01 -0.02 0.05 0.01 0.01 -0.12 -0.08 -0.01 -0.01 0.01 0.01 0.09 0.07 -0.02 0.00 -0.02 -0.03 0.05 -0.02 -0.04 0.03 -0.03 0.01 -0.25 -0.18 0.12 0.04 0.08 0.02 0.04 0.03 -0.03 -0.02 -0.03 0.00 -0.03 0.02 -0.04 0.07 -0.03 0.06 -0.21 -0.12 -0.05 0.03 -0.05 0.04 -0.38 -0.27 0.13 -0.24 -0.13 -0.14 -0.22 -0.22 0.14 0.01 0.13 0.16 0.08 0.04 0.13 0.04 0.08 0.07 0.17 0.15 0.12 -0.09 0.02 -0.13 0.06 -0.05 0.00 0.01 -0.03 0.01 0.03 -0.01 0.04 0.03 -0.02 -0.02 0.06 -0.02 -0.01 -0.04 0.00 -0.08 0.17 -0.26 -0.13 -0.11 0.13 -0.01 -0.08 -0.03 -0.02 -0.03 0.01 -0.02 0.01 0.04 -0.02 -0.02 0.03 -0.01 -0.03 0.02 -0.02 -0.02 0.02 -0.01 -0.03 0.01 -0.02 0.01 0.05 -0.02 -0.01 0.03 -0.01 -0.05 -0.00 -0.01 -0.00 0.02 -0.01 -0.02 0.03 -0.00 -0.01 0.02 -0.03 0.06 0.08 0.35 0.01 -0.01 -0.01 -0.06 -0.00 0.01 0.03 -0.01 -0.02 -0.01 0.03 -0.00 -0.03 0.03 -0.03 0.03 0.06 0.01 -0.00 0.01 -0.04 0.10 0.12 -0.08 0.05 0.06 0.02 0.05 0.09 0.42 -0.08 0.19 0.48 0.06 -0.13 0.34 0.04 -0.07 -0.01 -0.10 -0.04 -0.03 -0.02 -0.00 0.03 -0.08 0.03 0.02 0.02 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 0.00 -0.00 0.01 -0.03 0.08 0.11 0.02 0.02 0.00 0.02 -0.00 0.01 -0.00 -0.12 -0.09 -0.01 -0.10 -0.06 -0.01 -0.04 -0.03 0.01 0.03 -0.02 -0.01 0.01 0.01 0.00 -0.08 -0.05 -0.01 0.00 0.02 -0.00 -0.06 -0.03 0.01 0.02 -0.03 0.00 -0.10 -0.08 -0.00 0.01 -0.01 -0.02 -0.00 0.02 -0.01 -0.00 0.02 0.00 -0.05 -0.03 0.02 0.05 0.03 0.02 0.24 0.13 -0.01 0.00 0.00 0.01 0.03 -0.04 -0.03 -0.01 0.05 0.00 -0.06 -0.06 -0.02 -0.01 0.03 0.01 -0.07 -0.05 0.02 -0.02 -0.02 -0.02 -0.05 -0.00 0.02 0.04 0.03 0.01 0.08 0.03 0.04 0.04 0.06 -0.11 0.05 0.09 -0.21 0.48 0.37 0.39 0.44 0.05 0.05 -0.01 -0.01 -0.10 0.06 0.05 -0.05 0.02 0.09 0.23 -0.07 0.09 -0.09 -0.03 0.09 0.05 0.02 0.00 0.07 -0.04 -0.02 -0.11 -0.10 0.09 -0.12 0.01 0.07 -0.07 0.01 0.02 0.02 0.00 -0.05 0.01 -0.00 -0.04 -0.03 -0.06 0.07 -0.03 -0.05 0.06 -0.02 -0.03 0.03 0.04 0.05 -0.12 -0.09 -0.05 0.08 0.08 0.10 -0.18 0.07 0.09 -0.18 0.11 0.14 -0.25 0.02 -0.04 -0.01 0.07 0.00 0.00 -0.20 -0.03 0.01 0.04 0.04 -0.01 0.02 0.04 -0.09 0.10 0.10 -0.21 -0.07 0.03 -0.00 0.14 0.19 -0.33 0.03 -0.08 -0.08 0.10 -0.01 0.02 -0.03 -0.03 0.01 0.08 -0.02 0.00 0.07 0.02 -0.00 0.09 0.01 0.01 -0.18 0.06 0.12 -0.11 -0.13 -0.08 -0.37 -0.05 -0.04 0.00 0.01 0.04 0.05 -0.01 -0.02 0.01 -0.00 -0.02 -0.07 0.02 -0.03 -0.01 -0.03 -0.02 0.00 0.12 0.09 0.04 0.12 -0.03 -0.01 -0.03 -0.01 -0.01 -0.04 -0.03 -0.00 -0.02 -0.02 -0.05 -0.08 0.17 -0.00 0.01 0.03 -0.00 -0.00 0.01 -0.00 -0.00 0.01 0.00 -0.01 -0.00 -0.06 -0.11 0.21 -0.01 -0.02 -0.01 -0.02 -0.02 0.06 0.05 0.10 -0.12 0.04 0.10 -0.12 0.01 -0.02 -0.01 0.04 -0.18 -0.15 -0.01 0.04 0.01 -0.01 -0.00 0.01 -0.09 -0.17 0.30 0.09 0.19 -0.25 0.00 -0.03 -0.04 0.09 0.19 -0.26 0.00 0.01 -0.00 -0.00 -0.05 -0.01 0.03 -0.01 -0.04 0.04 -0.27 -0.17 0.02 -0.28 -0.10 0.08 -0.10 -0.29 -0.08 -0.08 -0.03 -0.11 0.16 0.06 0.14 0.08 0.03 -0.03 0.01 -0.01 0.02 -0.04 -0.01 -0.03 -0.02 -0.02 0.04 -0.03 -0.00 0.01 -0.02 -0.00 -0.03 -0.03 -0.04 -0.06 0.02 0.01 -0.03 0.05 0.08 0.00 -0.02 -0.02 0.01 -0.00 -0.01 0.02 0.02 -0.00 0.01 0.01 0.01 0.01 0.01 0.03 0.01 0.00 0.02 0.02 0.01 0.01 0.02 0.03 -0.01 -0.00 0.01 0.03 0.02 0.02 -0.01 0.01 0.01 0.00 0.02 0.02 -0.01 0.03 0.01 0.01 -0.03 0.01 -0.00 0.00 -0.03 -0.02 0.01 -0.01 -0.01 0.02 0.03 -0.01 0.01 0.01 0.01 0.02 -0.02 -0.04 0.02 0.02 -0.01 0.03 0.01 -0.01 0.04 0.02 0.01 0.03 0.01 0.02 -0.02 0.05 0.02 0.00 -0.01 -0.02 -0.08 -0.00 -0.01 -0.21 -0.49 -0.30 -0.33 0.41 0.02 0.49 -0.05 0.20 0.07 -0.04 0.01 -0.09 0.12 0.02 0.08 0.05 0.08 -0.04 0.07 0.03 -0.02 -0.02 -0.07 0.08 0.03 0.09 0.15 -0.11 -0.03 -0.01 0.09 0.01 0.00 -0.01 -0.02 -0.02 -0.01 0.00 -0.03 -0.04 -0.04 -0.04 -0.02 -0.05 -0.04 0.03 -0.02 -0.03 -0.00 -0.05 -0.05 0.00 -0.01 -0.04 -0.05 -0.03 -0.02 0.04 -0.01 -0.04 -0.05 -0.02 -0.04 -0.04 -0.03 -0.04 -0.06 -0.01 -0.08 -0.02 -0.00 0.08 -0.01 0.04 0.05 -0.05 -0.02 -0.03 0.04 0.02 -0.04 -0.05 -0.04 -0.04 -0.04 -0.03 -0.02 -0.03 0.00 -0.04 -0.06 0.00 -0.08 -0.01 0.04 -0.12 -0.06 -0.01 -0.07 -0.02 -0.04 0.06 -0.09 -0.03 0.00 0.05 0.07 0.18 0.00 0.08 -0.10 -0.43 -0.30 -0.23 0.32 0.03 0.48 -0.08 0.19 -0.02 -0.04 -0.03 -0.02 0.04 0.01 0.05 0.01 0.03 -0.00 0.02 0.01 0.00 0.10 0.11 -0.02 -0.05 -0.04 -0.03 -0.03 -0.03 -0.01 0.10 0.07 0.02 -0.06 -0.05 0.02 -0.06 -0.05 -0.00 -0.04 -0.01 0.00 -0.03 -0.03 0.01 0.02 0.02 0.01 0.03 0.03 0.01 0.01 0.00 -0.01 -0.04 0.00 0.01 0.02 0.01 -0.00 -0.04 -0.01 0.00 -0.03 -0.03 0.01 -0.03 -0.03 0.00 0.10 0.08 -0.01 -0.06 -0.05 0.01 0.04 -0.00 0.01 0.00 0.01 -0.02 -0.05 0.02 0.01 -0.02 -0.05 0.03 -0.08 -0.08 0.01 -0.02 -0.04 0.07 -0.19 -0.21 0.28 0.53 0.12 -0.36 0.09 0.44 -0.01 -0.08 -0.05 -0.01 -0.07 -0.05 0.01 -0.05 -0.07 0.03 0.13 0.09 0.05 -0.03 0.04 -0.05 0.11 -0.10 -0.02 -0.02 -0.03 -0.01 0.02 0.00 0.04 0.00 0.01 -0.04 0.02 -0.00 -0.01 0.17 0.17 -0.02 -0.02 -0.03 -0.03 -0.01 -0.02 0.04 -0.10 -0.07 -0.01 0.18 0.13 -0.00 0.15 0.10 -0.01 -0.02 -0.01 0.01 -0.01 -0.03 0.02 -0.02 -0.02 0.01 0.03 0.02 0.03 0.01 -0.01 -0.02 -0.04 0.02 0.01 0.01 0.01 -0.02 -0.04 0.02 -0.00 -0.01 -0.03 -0.01 -0.02 -0.01 0.07 -0.13 -0.15 -0.01 -0.03 -0.04 0.02 -0.09 -0.00 -0.01 -0.00 0.01 -0.03 -0.05 0.04 0.00 -0.01 -0.04 0.01 0.11 0.09 0.00 -0.02 -0.01 0.12 -0.34 -0.36 0.31 -0.05 -0.05 -0.19 -0.09 -0.14 -0.01 -0.06 -0.05 -0.03 -0.02 -0.02 0.02 -0.02 -0.03 -0.02 -0.29 -0.23 -0.06 0.06 -0.12 0.14 -0.27 0.23 -0.01 -0.02 -0.02 -0.01 0.02 0.00 0.03 0.00 0.01 0.01 0.00 0.01 0.00 0.09 0.10 -0.01 -0.03 -0.03 -0.02 -0.01 -0.01 -0.01 0.05 0.03 0.01 -0.02 -0.02 0.01 -0.01 -0.01 0.00 -0.02 -0.00 0.00 -0.01 -0.00 0.00 0.01 0.00 0.00 0.03 0.03 0.00 0.01 0.01 0.00 -0.02 -0.00 0.00 0.01 0.00 0.00 -0.02 -0.01 -0.00 -0.01 -0.01 0.00 -0.01 -0.02 -0.00 0.00 0.00 -0.00 -0.03 -0.03 0.01 0.00 -0.01 0.01 -0.00 -0.00 0.00 -0.02 0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.01 0.00 -0.00 -0.02 -0.09 0.39 0.37 -0.38 -0.43 -0.08 0.47 -0.01 -0.33 -0.00 -0.04 -0.03 -0.01 -0.04 -0.03 0.00 -0.03 -0.04 0.02 0.04 0.02 0.02 -0.03 -0.00 -0.02 0.02 -0.04 -0.00 0.02 -0.02 -0.10 0.04 -0.00 -0.01 0.01 0.01 -0.18 0.06 -0.03 -0.06 -0.06 -0.04 0.00 0.02 -0.02 0.02 -0.05 -0.03 0.02 -0.11 0.14 0.04 -0.04 0.00 0.09 -0.00 -0.02 -0.01 0.02 -0.05 0.03 0.03 -0.09 0.12 -0.03 0.10 0.04 -0.01 -0.01 0.15 0.00 0.04 -0.05 -0.04 0.01 0.07 -0.06 0.09 -0.09 -0.06 0.03 -0.02 0.02 -0.10 -0.05 -0.03 -0.04 0.30 0.07 0.00 -0.03 0.11 0.06 -0.08 0.02 -0.01 -0.10 -0.01 0.01 -0.04 -0.08 0.03 -0.03 0.07 -0.13 0.09 0.03 -0.07 -0.04 -0.03 -0.03 0.27 0.23 -0.02 0.30 -0.04 0.02 0.48 0.05 -0.04 -0.05 0.11 0.01 -0.08 0.19 0.07 0.02 0.07 0.16 -0.14 0.01 0.08 -0.09 0.05 -0.07 -0.12 0.06 -0.07 0.04 0.02 -0.04 0.15 -0.05 0.02 0.13 -0.04 0.03 -0.08 0.02 -0.01 -0.13 0.03 0.00 0.04 -0.07 -0.07 0.03 0.01 -0.02 -0.04 0.01 0.02 -0.04 0.00 0.02 -0.03 -0.01 0.01 0.04 0.03 -0.05 0.03 0.06 -0.09 -0.02 -0.03 -0.03 -0.03 0.01 -0.04 -0.04 -0.02 -0.01 0.00 -0.05 0.07 -0.04 -0.01 0.00 0.02 -0.07 0.12 0.07 0.07 -0.10 0.04 0.01 0.00 -0.12 -0.03 0.04 -0.03 0.14 0.07 -0.08 -0.01 0.00 0.05 -0.05 0.07 -0.02 -0.07 0.12 0.11 0.10 -0.17 -0.04 0.01 0.03 0.04 0.03 -0.02 -0.12 -0.05 0.11 -0.19 0.00 0.01 -0.14 -0.02 0.05 0.02 0.48 0.31 0.23 0.02 -0.11 -0.43 -0.01 0.08 -0.10 -0.04 0.01 -0.09 0.02 -0.03 -0.07 -0.01 0.01 -0.02 0.01 -0.02 0.06 -0.03 0.00 0.00 -0.01 -0.01 -0.00 -0.01 -0.00 -0.00 0.01 0.01 -0.02 0.04 -0.00 0.00 -0.02 -0.02 -0.01 0.02 0.01 -0.01 0.00 0.01 -0.00 -0.00 0.00 -0.01 -0.00 -0.01 0.01 -0.01 -0.02 -0.00 -0.02 -0.02 0.00 -0.02 -0.01 -0.01 -0.01 -0.01 -0.01 -0.00 0.02 -0.01 -0.00 -0.00 0.01 0.00 0.03 0.03 -0.00 -0.02 0.03 0.01 0.00 -0.02 0.00 0.01 -0.01 0.05 0.03 -0.01 -0.01 0.00 0.02 -0.00 0.01 -0.03 0.00 0.04 0.05 -0.01 -0.04 -0.01 0.01 0.02 0.05 0.02 -0.00 -0.03 0.01 0.04 -0.05 0.01 0.00 -0.01 -0.00 0.03 -0.11 -0.32 -0.36 -0.42 0.36 0.25 0.53 0.14 0.23 -0.02 -0.01 -0.00 -0.01 -0.00 -0.01 -0.01 -0.01 0.01 -0.04 0.01 0.00 0.03 -0.02 -0.00 -0.10 0.02 -0.03 0.01 -0.00 -0.00 0.04 0.04 0.08 -0.04 0.19 0.10 0.06 -0.09 -0.05 0.01 0.09 0.06 0.01 0.08 0.07 0.02 -0.00 -0.01 -0.07 -0.03 -0.01 -0.00 -0.08 -0.02 0.04 -0.21 -0.18 0.02 -0.11 -0.06 0.03 -0.11 -0.11 -0.06 0.02 0.02 0.02 -0.03 -0.03 0.00 0.05 0.01 0.04 -0.08 0.00 0.06 -0.00 0.00 0.02 0.09 0.05 -0.02 0.03 0.02 -0.00 -0.02 0.01 -0.01 0.03 -0.00 -0.09 0.03 0.03 0.07 -0.11 0.01 -0.04 0.17 0.19 0.11 0.02 0.01 -0.01 0.21 0.12 -0.10 0.19 -0.03 0.16 0.04 0.20 0.04 0.29 0.28 0.25 -0.13 -0.14 -0.38 -0.06 -0.06 -0.00 -0.06 -0.05 0.00 -0.00 -0.06 -0.01 -0.09 0.08 -0.04 0.05 -0.02 -0.07 0.01 -0.02 0.14 -0.04 0.01 0.07 -0.05 -0.00 0.18 -0.03 0.02 -0.06 0.20 -0.02 -0.00 0.01 -0.04 -0.02 -0.01 -0.03 -0.01 -0.06 -0.05 -0.03 0.01 0.02 -0.03 -0.07 0.05 -0.01 -0.11 0.07 -0.04 0.10 0.08 0.03 -0.02 0.06 -0.04 0.06 0.06 -0.04 -0.13 0.05 -0.03 0.02 -0.00 0.00 -0.08 -0.06 -0.01 -0.07 -0.02 0.02 -0.03 -0.13 -0.00 -0.03 -0.04 -0.13 0.19 0.10 0.07 -0.01 0.02 0.03 -0.05 -0.03 -0.04 -0.17 0.08 -0.02 -0.04 -0.04 0.01 -0.10 -0.10 0.05 0.03 -0.25 0.01 -0.08 -0.10 0.07 -0.11 0.01 -0.06 -0.01 -0.13 -0.13 0.44 0.16 -0.05 0.21 0.03 -0.33 0.05 0.25 0.14 0.07 0.01 0.10 -0.07 0.11 0.08 0.03 -0.02 0.04 0.06 0.04 -0.20 0.05 -0.02 0.12 -0.03 0.01 -0.02 -0.02 -0.02 0.08 -0.02 0.01 0.04 -0.13 -0.06 -0.08 0.27 0.08 0.03 0.04 0.01 0.00 0.11 0.09 0.03 -0.04 -0.03 0.06 0.01 0.07 0.02 0.02 0.09 0.04 -0.19 -0.17 0.04 -0.05 -0.01 0.02 -0.13 -0.12 0.04 -0.09 0.01 0.02 -0.03 -0.02 -0.03 -0.08 -0.08 -0.05 0.02 0.02 -0.05 -0.03 -0.10 -0.08 0.04 0.07 0.04 0.06 0.04 -0.07 -0.00 0.00 -0.03 -0.05 -0.05 0.09 -0.15 0.03 -0.11 0.08 0.02 -0.04 0.17 0.22 -0.08 -0.00 -0.18 -0.09 0.08 0.18 -0.22 0.22 -0.03 -0.03 0.00 0.26 0.01 -0.06 -0.08 -0.10 0.18 0.11 0.23 0.09 0.12 -0.13 -0.10 -0.03 -0.10 0.08 -0.12 -0.07 -0.08 0.08 0.07 -0.05 -0.09 -0.01 0.01 0.02 -0.29 0.06 -0.00 -0.20 0.10 -0.01 0.31 -0.04 0.06 0.09 -0.25 -0.13 0.08 0.00 -0.12 -0.05 0.01 -0.00 -0.03 -0.03 -0.02 -0.04 0.01 0.03 0.02 -0.02 0.04 0.02 -0.11 0.13 -0.03 0.02 0.01 0.07 -0.06 0.08 -0.04 0.02 0.01 -0.01 0.04 0.11 -0.05 -0.00 -0.01 -0.03 0.09 0.06 0.06 -0.01 -0.02 0.10 0.13 -0.10 -0.07 -0.03 -0.01 0.07 0.10 0.06 0.07 -0.02 0.03 -0.11 0.08 0.05 -0.03 0.03 0.13 0.10 0.01 -0.07 -0.02 -0.04 -0.04 0.22 0.24 -0.22 -0.06 -0.08 -0.01 -0.05 -0.04 0.00 -0.13 -0.02 -0.03 0.09 0.18 0.13 0.11 0.23 -0.02 0.04 0.02 0.21 0.15 0.05 -0.01 0.10 -0.09 0.12 0.08 -0.02 0.02 0.01 0.01 0.01 0.01 -0.01 0.00 0.03 -0.01 0.00 0.01 -0.01 0.00 -0.10 -0.03 0.01 0.02 -0.05 -0.00 -0.01 0.07 0.01 -0.13 0.04 0.06 -0.06 -0.03 -0.05 -0.09 0.08 0.04 -0.00 0.01 0.00 -0.02 0.01 0.00 -0.04 -0.09 -0.07 -0.05 -0.03 -0.02 -0.03 -0.01 -0.02 -0.00 -0.01 0.00 -0.08 -0.03 -0.04 0.00 -0.01 0.00 -0.01 0.02 0.00 -0.01 0.01 -0.00 0.14 0.08 -0.07 0.03 0.01 0.01 0.24 -0.06 0.06 0.01 -0.01 0.00 -0.01 -0.01 0.01 -0.00 0.02 -0.00 -0.07 0.01 -0.06 -0.02 0.01 -0.02 0.12 0.19 -0.21 0.25 0.07 -0.02 0.24 0.06 -0.02 0.04 -0.03 0.00 0.02 0.04 0.01 0.08 0.02 0.02 0.47 0.13 -0.07 0.32 -0.25 0.28 0.24 -0.08 0.09 0.04 -0.05 -0.05 0.03 0.05 -0.03 -0.05 0.03 -0.04 0.17 -0.02 0.04 -0.17 -0.02 -0.02 0.02 -0.08 -0.14 0.08 -0.05 -0.09 0.12 0.04 -0.13 0.02 0.06 0.07 0.01 -0.10 -0.06 -0.05 -0.06 0.11 -0.09 0.02 0.09 -0.05 0.02 0.03 -0.09 0.04 0.03 -0.02 -0.05 -0.03 -0.08 -0.12 0.22 0.02 0.05 0.01 0.00 0.02 0.01 -0.11 -0.00 0.15 -0.05 0.07 0.00 0.13 0.08 -0.02 -0.04 0.06 0.05 -0.05 0.01 0.02 0.04 0.04 -0.03 -0.13 -0.18 0.33 -0.12 -0.04 0.20 -0.03 -0.02 0.10 -0.05 0.13 -0.12 0.10 0.24 -0.10 0.17 0.09 -0.01 0.29 0.04 0.06 -0.06 0.17 0.01 -0.07 0.15 0.04 -0.07 -0.02 0.20 -0.11 -0.09 0.00 -0.09 0.09 -0.05 -0.02 -0.03 0.07 -0.08 0.00 -0.00 0.04 0.00 -0.01 -0.03 0.01 -0.02 0.06 -0.01 0.01 -0.05 0.02 0.01 -0.02 -0.10 0.16 -0.04 0.21 -0.11 0.05 0.04 -0.02 0.03 -0.05 -0.03 0.01 0.02 0.04 -0.08 -0.06 -0.03 -0.02 -0.08 -0.09 -0.00 0.03 0.03 -0.02 -0.03 -0.05 0.00 0.05 0.06 -0.08 -0.03 0.00 0.03 0.00 0.00 -0.00 -0.00 -0.00 0.02 -0.10 -0.03 0.03 -0.06 0.02 0.02 -0.02 -0.00 0.21 0.07 0.09 -0.06 0.01 -0.03 0.02 0.02 -0.01 -0.11 -0.01 0.02 0.05 -0.13 -0.03 0.04 -0.05 -0.05 0.06 -0.07 0.05 0.03 -0.04 -0.03 0.07 -0.08 0.03 -0.00 -0.00 -0.08 0.32 -0.06 0.40 0.41 0.30 -0.15 0.27 0.07 0.13 -0.12 -0.01 0.04 -0.07 0.04 -0.07 -0.08 0.05 -0.08 0.03 -0.01 -0.00 -0.06 0.08 -0.04 -0.09 0.03 -0.08 0.13 -0.02 0.01 -0.06 0.06 -0.05 0.02 -0.01 -0.07 0.02 -0.01 0.00 -0.11 -0.08 0.21 0.03 -0.06 -0.12 0.06 0.19 0.10 0.01 -0.02 0.05 0.04 0.05 -0.06 0.12 -0.06 -0.07 0.05 0.04 -0.09 0.09 0.07 0.02 -0.05 -0.10 0.18 0.05 -0.07 -0.02 -0.00 0.00 0.01 -0.02 -0.04 0.08 -0.02 -0.03 0.06 -0.14 -0.10 0.03 -0.04 0.01 0.01 0.03 0.03 -0.09 0.00 0.04 -0.05 -0.08 -0.19 0.29 -0.05 -0.06 0.13 0.10 0.08 -0.10 -0.02 -0.04 0.07 -0.09 -0.34 0.17 -0.21 -0.09 -0.00 -0.38 -0.05 -0.07 -0.07 0.07 -0.06 -0.09 0.00 0.05 -0.06 -0.02 0.05 0.04 0.11 -0.01 0.07 -0.04 -0.07 -0.04 0.08 -0.18 0.06 0.02 0.02 -0.02 -0.01 0.01 -0.01 -0.00 0.01 -0.05 0.01 -0.01 -0.06 -0.07 0.06 0.03 0.03 -0.06 -0.00 -0.00 0.08 0.17 0.28 -0.13 0.02 -0.21 -0.10 -0.05 0.20 0.25 0.02 0.01 0.01 0.01 -0.03 0.05 -0.03 -0.13 -0.08 -0.02 -0.09 0.02 -0.03 0.05 0.10 0.03 0.01 -0.02 0.02 -0.07 -0.09 0.01 0.00 -0.01 0.02 -0.01 0.01 0.03 0.01 -0.03 0.08 -0.04 -0.02 -0.07 -0.02 -0.02 -0.17 -0.02 -0.07 -0.01 -0.00 0.01 0.04 0.01 -0.03 0.02 -0.01 0.02 0.06 -0.11 -0.10 0.04 0.03 -0.05 0.09 -0.07 -0.17 0.26 -0.13 0.09 0.03 -0.01 -0.11 -0.12 0.04 -0.16 -0.16 -0.11 0.09 -0.09 -0.02 -0.03 -0.31 -0.04 0.15 -0.20 0.03 -0.13 -0.23 0.11 -0.23 -0.13 -0.04 -0.06 -0.09 -0.07 0.04 0.24 -0.03 0.01 -0.03 -0.11 -0.06 0.09 -0.01 -0.05 -0.09 -0.07 0.09 0.10 -0.18 -0.23 -0.00 0.01 0.05 0.02 -0.05 -0.03 0.01 0.09 0.10 -0.01 0.10 0.06 -0.06 0.13 0.16 0.03 -0.09 -0.09 -0.00 0.05 0.03 0.03 -0.02 -0.00 0.03 0.13 0.04 0.03 -0.06 -0.03 -0.00 0.10 0.03 -0.09 0.17 0.12 -0.08 0.21 0.01 0.00 -0.03 0.02 0.11 0.01 -0.01 -0.03 0.00 -0.03 0.01 -0.05 -0.01 0.01 0.15 0.03 -0.11 0.18 0.13 0.04 0.03 0.01 -0.11 0.24 -0.09 0.01 -0.07 0.02 0.01 0.00 0.01 -0.04 -0.03 0.04 0.21 -0.14 0.26 0.28 0.16 -0.19 0.17 0.04 -0.04 -0.06 0.01 0.04 -0.03 0.00 -0.05 -0.06 0.04 -0.08 0.01 0.01 0.01 0.25 0.01 -0.05 -0.05 0.00 0.06 0.11 0.09 0.13 0.30 0.15 -0.14 0.01 -0.02 -0.02 0.00 0.01 0.02 -0.04 -0.02 0.05 -0.01 -0.10 0.05 -0.04 -0.01 0.14 -0.06 0.00 -0.01 -0.11 0.08 -0.01 -0.01 -0.05 -0.10 -0.03 0.11 -0.10 -0.04 -0.10 0.05 -0.07 -0.07 -0.09 -0.00 -0.06 -0.01 -0.08 -0.10 -0.05 -0.18 0.10 -0.09 -0.21 -0.05 -0.04 0.10 -0.03 0.05 -0.01 -0.01 -0.01 -0.09 -0.05 0.07 0.02 0.01 0.02 -0.02 -0.08 -0.13 -0.21 0.20 -0.15 0.00 -0.15 0.01 -0.33 -0.09 -0.05 0.08 0.08 -0.08 0.19 -0.02 0.09 0.20 -0.05 0.12 -0.02 -0.00 -0.03 -0.01 -0.05 0.01 -0.02 -0.00 -0.04 -0.16 -0.07 0.15 -0.10 -0.02 0.01 -0.13 -0.01 0.01 0.01 0.01 -0.00 -0.19 0.12 -0.01 0.01 0.00 -0.18 0.07 -0.14 -0.04 0.14 0.08 -0.04 0.01 -0.01 0.00 0.01 -0.02 0.01 -0.02 0.04 -0.07 -0.07 -0.06 0.07 -0.09 -0.08 0.05 0.02 0.02 -0.01 0.08 0.06 -0.14 -0.05 0.03 -0.00 0.03 0.03 -0.07 -0.07 -0.06 0.05 0.00 0.04 0.12 -0.08 0.00 0.00 0.01 0.01 0.17 0.15 0.08 -0.12 0.05 -0.05 0.24 0.07 0.00 0.02 -0.00 -0.00 -0.02 -0.07 -0.07 0.12 -0.01 0.00 -0.02 -0.03 0.08 0.11 0.24 0.10 -0.24 -0.04 -0.23 -0.11 0.05 -0.14 0.42 0.05 0.14 -0.09 0.16 -0.02 0.06 0.20 -0.02 0.07 -0.00 -0.00 -0.03 -0.01 -0.02 -0.01 -0.01 0.01 -0.04 -0.07 -0.08 0.10 -0.07 -0.07 0.12 -0.05 -0.07 0.12 -0.02 -0.09 0.04 0.00 0.03 -0.02 -0.03 -0.00 -0.01 0.02 0.02 0.02 -0.05 -0.05 0.03 -0.09 0.08 -0.14 0.11 0.10 -0.13 0.01 0.01 0.00 0.01 0.02 -0.02 0.02 0.03 -0.01 -0.01 -0.11 0.18 0.01 0.01 0.07 0.01 -0.03 -0.00 0.00 -0.01 0.06 0.02 0.01 -0.03 0.09 0.06 -0.12 0.01 -0.01 -0.01 -0.01 -0.04 0.01 0.03 0.12 -0.15 -0.07 -0.08 0.12 -0.03 0.00 -0.01 -0.02 -0.07 0.15 0.02 0.02 -0.03 -0.00 -0.01 -0.01 0.19 0.20 -0.36 0.08 0.28 -0.36 0.01 0.06 0.01 -0.14 -0.17 0.25 -0.02 -0.04 0.03 -0.06 0.02 -0.03 -0.06 0.01 -0.01 -0.02 0.03 0.17 -0.02 0.08 0.10 -0.04 -0.15 0.31 0.03 0.02 -0.04 0.02 0.01 -0.02 0.02 0.01 -0.02 0.06 -0.07 0.07 -0.07 -0.16 0.09 0.08 0.05 0.09 -0.09 -0.03 -0.14 0.02 0.19 -0.12 -0.02 0.07 -0.17 0.08 0.17 -0.02 -0.04 -0.06 0.05 0.03 -0.03 0.03 -0.01 -0.06 0.05 -0.08 -0.07 -0.01 -0.07 -0.05 -0.10 -0.02 0.05 -0.04 -0.06 0.08 -0.19 -0.05 -0.02 0.06 -0.05 0.08 -0.02 0.02 0.01 0.00 0.08 0.17 -0.09 0.01 -0.13 0.12 0.11 0.10 -0.01 0.06 -0.01 0.02 -0.04 -0.13 0.15 -0.04 -0.02 0.03 0.02 0.04 -0.01 -0.15 0.09 0.07 0.06 -0.31 0.25 -0.02 -0.05 0.10 0.18 0.11 0.03 0.05 0.06 -0.08 0.15 -0.06 0.07 0.13 -0.02 0.02 -0.08 0.00 0.05 -0.10 -0.12 0.20 -0.09 -0.19 0.23 -0.09 -0.04 0.09 -0.05 0.02 -0.03 -0.07 0.00 -0.01 0.01 0.01 -0.00 0.00 0.01 0.00 0.01 0.00 -0.02 0.01 -0.02 0.00 0.01 0.00 0.01 0.01 -0.01 -0.00 -0.00 -0.00 0.02 -0.00 0.00 0.02 0.01 -0.03 -0.03 0.03 -0.04 -0.03 -0.02 -0.00 0.00 -0.02 -0.01 0.01 -0.01 -0.01 -0.00 -0.02 -0.02 -0.00 -0.04 0.05 0.05 -0.02 0.01 -0.01 0.01 0.00 -0.01 -0.01 0.00 0.02 -0.00 0.01 -0.02 -0.01 0.01 0.02 0.01 -0.01 -0.02 -0.00 0.01 -0.01 0.00 0.00 -0.02 -0.00 0.00 0.01 -0.02 0.04 -0.03 0.02 0.02 -0.06 -0.21 0.64 0.68 -0.00 0.01 0.01 0.02 -0.06 -0.11 0.11 -0.09 0.04 -0.05 0.02 -0.12 -0.01 0.01 -0.03 -0.01 -0.01 0.00 -0.01 0.01 -0.02 -0.00 0.01 0.00 -0.00 0.01 -0.00 0.01 0.03 -0.04 -0.06 -0.05 -0.01 -0.03 0.00 -0.05 -0.09 -0.04 0.08 -0.02 0.13 0.01 -0.02 0.02 -0.04 -0.07 0.09 0.04 -0.01 0.01 -0.09 -0.03 0.05 -0.06 -0.07 -0.07 0.01 -0.03 -0.04 -0.01 0.20 0.07 -0.05 0.16 0.14 -0.05 0.01 0.00 -0.01 0.06 0.07 -0.00 -0.02 -0.01 0.03 0.16 -0.10 0.08 -0.06 0.00 -0.02 0.07 -0.05 -0.09 0.03 0.01 0.10 0.03 -0.04 -0.05 0.02 -0.02 0.01 0.01 -0.06 0.07 -0.03 -0.05 0.08 0.01 -0.03 -0.04 0.16 -0.28 0.25 -0.10 -0.05 0.31 -0.18 0.39 0.36 -0.05 -0.09 -0.02 0.02 -0.02 -0.06 0.08 -0.05 0.04 0.01 -0.01 -0.02 0.04 -0.09 0.16 0.06 0.07 -0.02 0.05 -0.07 0.12 0.00 -0.03 0.05 -0.03 -0.07 0.13 -0.00 -0.04 0.07 -0.09 0.16 0.20 0.05 0.04 -0.02 0.02 -0.02 -0.05 0.01 -0.03 0.06 0.03 -0.05 0.07 -0.18 -0.13 -0.23 0.31 -0.01 -0.07 0.01 0.02 -0.03 -0.03 0.00 -0.00 -0.00 -0.01 -0.04 -0.03 0.18 -0.15 0.05 0.02 -0.08 0.01 0.00 0.04 0.05 -0.08 0.02 0.02 0.03 0.01 -0.12 -0.03 0.00 -0.02 0.01 0.01 -0.06 -0.04 0.01 0.01 -0.06 0.02 0.03 -0.05 -0.08 -0.02 0.00 -0.00 0.01 -0.09 0.04 0.01 -0.01 0.01 -0.02 -0.01 0.03 -0.13 -0.15 0.14 -0.07 -0.12 0.16 -0.02 0.05 -0.02 0.05 -0.03 -0.09 -0.01 -0.04 0.02 -0.03 -0.02 -0.01 -0.06 0.01 -0.04 0.04 -0.35 0.07 0.05 -0.35 0.10 0.08 0.15 -0.39 0.04 0.01 -0.02 0.01 -0.02 0.04 0.03 -0.01 0.03 -0.04 0.13 0.03 -0.09 -0.24 -0.02 -0.03 0.09 0.24 0.09 0.13 -0.19 -0.02 0.02 -0.00 -0.02 -0.15 -0.01 0.08 -0.13 0.02 -0.01 0.02 -0.02 -0.02 -0.01 0.01 -0.01 -0.02 -0.01 -0.08 -0.10 0.25 0.05 0.01 -0.01 0.01 0.01 0.00 0.03 0.00 -0.03 0.01 0.01 0.01 -0.02 -0.05 0.04 -0.02 0.01 -0.01 0.04 0.04 -0.13 0.09 0.04 -0.09 -0.00 -0.16 0.13 0.01 -0.01 0.01 0.01 0.18 -0.18 -0.01 -0.02 0.03 0.04 0.07 -0.14 0.04 -0.04 -0.04 0.11 0.14 -0.21 -0.03 0.06 0.03 -0.06 -0.27 0.32 0.01 -0.02 0.00 0.01 -0.02 0.01 -0.00 -0.00 -0.01 0.03 0.07 -0.14 0.02 0.06 -0.14 0.03 0.25 -0.30 0.00 -0.01 0.01 -0.01 -0.03 0.05 -0.00 -0.02 0.04 0.04 -0.07 -0.03 0.02 -0.14 0.06 0.05 0.17 0.06 0.08 -0.06 -0.10 0.10 -0.13 0.11 0.05 0.06 -0.00 -0.06 0.07 0.00 0.05 0.06 -0.06 -0.08 -0.02 -0.01 0.02 0.05 -0.08 -0.01 0.09 -0.17 0.02 0.08 -0.15 0.05 -0.05 0.07 0.07 -0.09 0.12 0.09 0.04 -0.04 -0.12 -0.01 0.10 -0.05 -0.04 0.03 -0.09 0.07 -0.02 -0.13 0.04 -0.11 -0.17 0.02 0.06 -0.03 -0.00 -0.01 -0.01 -0.10 0.09 0.00 -0.03 0.05 -0.01 0.10 -0.03 -0.21 -0.14 0.32 -0.21 -0.01 0.03 -0.02 0.19 -0.09 -0.21 -0.09 0.25 -0.02 -0.12 0.13 -0.15 0.03 -0.07 -0.15 0.02 -0.04 -0.03 -0.01 0.05 -0.03 -0.04 0.09 -0.03 -0.15 0.18 0.10 0.02 -0.05 0.02 -0.08 0.15 0.06 -0.04 0.08 -0.04 0.02 0.01 0.10 0.05 0.36 -0.05 0.29 -0.17 -0.09 -0.23 -0.12 -0.06 0.05 -0.07 -0.04 -0.01 0.02 0.01 -0.03 -0.02 -0.03 0.03 -0.05 -0.05 -0.04 0.00 0.01 0.02 -0.01 0.06 -0.06 0.12 0.06 0.04 0.09 0.05 0.02 -0.02 0.04 0.12 0.01 0.07 -0.04 -0.02 0.09 -0.14 -0.13 -0.04 0.01 -0.02 0.02 -0.13 -0.10 -0.01 -0.01 0.04 -0.00 -0.17 -0.15 0.03 -0.04 0.05 0.00 0.06 -0.05 -0.03 -0.04 0.06 0.04 0.15 0.15 0.23 -0.18 -0.24 -0.13 0.10 0.04 -0.05 0.20 0.05 -0.10 -0.16 -0.25 0.03 -0.07 0.10 -0.02 0.01 0.01 0.01 -0.05 0.08 0.02 0.02 -0.00 0.03 0.08 -0.08 0.02 0.07 -0.06 0.01 -0.02 0.03 -0.02 -0.06 0.11 -0.00 -0.04 0.07 0.02 -0.00 0.00 0.02 0.03 -0.06 0.05 -0.09 -0.02 -0.04 0.00 0.09 -0.04 0.05 -0.04 0.02 -0.02 -0.01 -0.00 -0.00 0.02 -0.01 0.09 -0.10 -0.15 -0.07 0.03 0.06 0.06 -0.14 -0.09 -0.08 0.12 -0.01 -0.04 -0.02 0.13 0.01 0.03 0.07 0.03 -0.06 0.21 0.08 0.00 -0.03 0.09 -0.04 -0.09 -0.05 0.00 -0.02 0.08 -0.02 -0.04 -0.06 0.02 0.00 0.07 -0.02 0.03 -0.06 0.07 0.00 0.04 -0.03 -0.06 -0.11 0.19 -0.03 -0.05 0.01 -0.03 0.17 -0.12 -0.01 -0.08 0.01 -0.00 0.34 -0.22 0.07 0.10 -0.02 0.06 -0.27 0.29 -0.14 -0.05 -0.01 -0.18 -0.01 -0.03 -0.01 0.07 -0.06 -0.02 0.03 -0.01 -0.02 0.01 0.00 0.09 -0.04 0.04 -0.04 -0.19 0.33 0.03 -0.13 0.23 0.00 -0.00 -0.00 -0.00 -0.01 -0.02 0.01 -0.00 0.01 0.01 0.00 0.01 -0.00 -0.02 0.02 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.11 0.04 -0.10 -0.04 0.13 -0.06 -0.06 -0.02 0.00 -0.00 0.01 -0.01 0.00 -0.01 -0.00 0.02 0.01 0.02 0.02 -0.01 0.01 0.06 -0.13 0.11 -0.01 0.01 0.01 -0.08 0.10 -0.07 -0.01 0.01 0.01 -0.01 -0.01 -0.01 -0.01 0.01 0.01 0.16 -0.23 0.28 -0.00 -0.01 0.01 0.07 0.12 -0.20 -0.01 -0.00 -0.01 -0.02 0.02 0.01 -0.01 -0.01 -0.02 -0.10 0.10 0.07 0.00 0.01 0.01 0.16 -0.20 0.29 0.16 -0.18 0.28 0.19 -0.24 0.33 -0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.00 -0.01 0.01 0.09 0.11 -0.25 0.08 0.10 -0.19 0.06 0.05 -0.13 -0.00 -0.00 -0.01 0.01 0.00 0.02 -0.00 0.02 -0.00 -0.00 -0.01 -0.01 -0.00 -0.01 0.02 0.00 0.01 0.01 -0.01 -0.00 -0.01 -0.03 0.04 0.03 0.01 0.13 0.08 0.02 -0.15 -0.11 0.02 0.02 0.02 0.01 0.02 0.02 0.01 -0.10 -0.11 0.01 -0.07 -0.06 -0.05 0.26 0.24 0.02 -0.01 -0.00 0.02 -0.12 -0.13 -0.01 -0.02 -0.01 -0.01 0.04 0.02 -0.03 -0.00 -0.01 0.01 0.02 0.04 0.00 -0.01 0.00 0.00 0.02 0.01 0.00 0.01 0.00 0.04 -0.03 -0.01 -0.03 0.07 0.01 0.10 -0.39 -0.34 -0.06 -0.00 -0.04 0.05 -0.15 -0.11 0.23 -0.33 0.21 -0.17 0.11 -0.38 0.00 -0.00 0.01 0.00 0.01 -0.00 0.00 -0.01 0.02 -0.00 -0.01 -0.03 0.02 0.02 -0.08 -0.04 -0.06 0.08 -0.00 0.02 -0.01 -0.07 -0.06 -0.02 -0.05 0.05 0.06 0.12 0.05 -0.11 -0.03 0.04 -0.05 0.01 0.01 -0.00 -0.01 0.00 -0.01 -0.01 0.01 -0.01 -0.03 -0.02 0.01 0.04 0.03 -0.03 0.02 0.07 -0.13 -0.08 -0.08 0.15 0.03 0.01 -0.01 -0.03 0.05 -0.02 0.07 0.02 -0.01 -0.02 -0.02 -0.05 -0.01 -0.02 -0.01 -0.05 -0.19 0.27 0.03 0.00 0.05 0.05 0.00 -0.02 0.02 -0.02 0.03 -0.01 -0.08 0.08 -0.02 -0.03 0.05 0.03 0.03 -0.05 0.07 0.17 -0.33 0.17 0.19 -0.29 0.02 0.10 -0.07 0.18 0.28 -0.49 0.03 -0.08 0.10 -0.04 -0.01 -0.00 -0.04 -0.01 0.01 -0.00 -0.12 0.08 0.01 -0.11 0.08 0.01 -0.04 0.01 0.01 -0.02 0.03 -0.01 -0.05 0.08 -0.00 -0.03 0.06 0.02 0.00 -0.04 -0.02 0.06 0.07 -0.04 -0.13 -0.02 -0.03 0.05 -0.06 0.07 -0.01 0.02 0.05 -0.00 0.00 -0.04 -0.01 -0.02 0.05 0.01 -0.00 -0.04 0.01 -0.02 -0.00 0.04 -0.05 -0.19 0.08 -0.01 -0.12 0.15 0.02 -0.00 -0.03 0.05 -0.07 -0.04 0.02 0.05 0.01 -0.01 -0.25 -0.17 -0.15 -0.00 -0.03 0.04 0.15 -0.03 -0.13 0.20 0.25 0.16 0.13 -0.07 0.05 0.01 -0.02 0.03 -0.00 -0.06 0.05 0.01 0.01 -0.02 0.11 -0.03 0.03 -0.35 -0.23 0.01 0.19 0.17 0.28 -0.01 0.08 -0.09 -0.18 -0.24 0.15 0.02 -0.09 0.11 -0.05 -0.01 -0.01 -0.05 -0.01 0.02 -0.01 -0.01 0.04 -0.01 -0.03 0.05 -0.02 -0.09 0.11 0.07 0.04 -0.08 0.02 -0.02 0.05 0.05 -0.00 0.01 -0.01 -0.09 0.11 -0.03 0.11 0.20 -0.09 -0.18 -0.02 0.03 0.12 -0.19 0.06 -0.01 -0.01 -0.12 0.01 -0.01 0.09 0.06 0.05 0.07 0.02 0.02 -0.05 0.03 -0.01 -0.01 0.03 -0.06 0.09 -0.15 -0.19 -0.14 -0.06 -0.08 -0.01 -0.05 0.04 -0.10 0.03 0.05 0.04 0.02 0.00 0.12 -0.04 0.03 0.01 -0.10 0.01 0.16 -0.02 0.07 -0.17 -0.03 -0.09 -0.10 0.18 0.09 0.01 -0.02 0.03 0.01 0.21 -0.20 0.01 0.01 -0.02 0.20 -0.06 0.03 -0.06 0.02 0.15 -0.03 -0.17 -0.09 -0.02 0.08 -0.08 -0.15 0.16 0.09 0.03 -0.09 0.10 -0.04 -0.02 0.00 -0.06 -0.01 -0.00 0.02 0.15 -0.19 0.02 0.14 -0.18 0.02 0.23 -0.24 0.08 0.05 -0.10 0.02 -0.03 0.05 0.05 -0.01 0.02 -0.01 0.18 -0.08 0.01 0.07 0.12 -0.02 -0.14 -0.02 -0.01 0.05 -0.08 -0.04 -0.03 -0.03 0.07 -0.03 0.00 -0.04 -0.06 -0.03 -0.14 0.03 -0.02 0.08 0.00 0.05 0.11 -0.01 0.05 0.02 -0.02 -0.03 -0.03 -0.14 0.09 0.01 0.07 -0.05 0.01 0.11 0.12 0.03 -0.00 -0.03 0.02 0.00 0.09 -0.01 -0.04 -0.16 0.08 0.11 -0.12 -0.07 -0.08 -0.17 -0.06 -0.01 0.06 0.01 0.00 -0.01 -0.02 -0.19 0.21 -0.02 -0.03 0.06 0.09 -0.03 0.02 -0.06 -0.06 0.25 -0.01 -0.05 -0.27 0.11 -0.00 0.10 -0.04 -0.10 0.27 0.01 0.02 -0.00 0.01 0.03 -0.01 0.03 -0.01 0.02 -0.01 -0.28 0.21 0.01 -0.28 0.22 0.01 -0.09 0.04 -0.11 -0.08 0.16 -0.02 0.03 -0.08 -0.09 -0.02 0.02 -0.01 0.12 -0.06 0.01 0.06 0.12 -0.03 -0.08 -0.01 0.03 0.05 -0.10 0.01 0.05 0.07 0.06 -0.03 0.00 -0.03 -0.05 -0.03 0.12 -0.08 -0.02 -0.06 -0.06 -0.07 -0.12 -0.01 -0.05 0.01 -0.05 0.17 0.07 0.05 -0.10 0.01 -0.09 -0.01 0.06 -0.26 -0.27 -0.04 0.03 0.05 0.10 0.04 0.02 -0.02 0.24 0.29 -0.01 -0.04 0.05 -0.14 -0.02 0.02 -0.11 0.08 -0.04 -0.01 0.01 0.01 -0.01 -0.12 0.14 0.02 0.02 -0.05 0.08 -0.03 0.01 0.22 0.17 -0.22 -0.18 0.01 0.03 -0.10 -0.05 -0.15 -0.11 0.15 -0.19 -0.01 -0.01 -0.03 0.02 -0.05 0.03 -0.03 0.02 -0.06 -0.01 -0.16 0.15 0.00 -0.15 0.14 0.00 -0.09 0.07 0.09 0.06 -0.11 0.01 -0.03 0.10 0.10 0.04 -0.04 -0.01 0.09 -0.04 0.00 -0.02 -0.04 0.01 0.05 0.00 -0.03 -0.03 0.05 0.03 0.07 -0.12 0.03 -0.02 0.01 -0.01 -0.03 -0.01 0.29 0.03 0.13 -0.19 0.10 -0.04 -0.23 0.05 -0.10 0.05 -0.04 0.02 -0.01 -0.05 0.01 -0.02 -0.08 0.13 -0.10 0.18 0.07 -0.04 -0.04 0.02 0.07 0.01 0.05 0.11 -0.31 0.03 0.01 0.03 -0.03 0.01 -0.08 -0.06 0.04 -0.04 0.00 -0.00 -0.03 0.02 -0.01 -0.08 0.10 0.01 0.07 -0.10 -0.04 0.01 -0.01 0.09 -0.00 0.05 0.05 -0.09 -0.09 -0.28 0.14 -0.06 0.11 -0.05 0.08 -0.00 -0.04 0.05 -0.03 -0.02 0.01 -0.03 -0.03 0.04 -0.00 -0.15 0.11 0.01 -0.12 0.09 0.01 -0.03 0.00 0.24 0.18 -0.35 0.05 -0.08 0.16 0.15 -0.02 0.05 -0.01 -0.02 0.01 0.01 -0.01 -0.04 0.01 0.05 -0.00 -0.05 -0.04 0.07 -0.03 0.07 -0.02 -0.03 0.01 0.00 0.01 0.01 0.01 0.04 -0.05 -0.02 -0.02 -0.05 -0.04 0.01 0.02 -0.05 0.11 0.07 -0.17 -0.12 -0.16 0.26 0.01 -0.07 -0.07 -0.07 -0.06 -0.12 0.03 0.05 0.02 0.05 -0.05 0.08 -0.02 0.17 0.17 0.06 0.09 -0.16 0.04 0.07 -0.07 -0.02 -0.05 0.10 0.02 -0.01 0.04 -0.00 0.02 -0.01 -0.01 -0.02 0.02 -0.03 0.01 -0.01 -0.06 -0.29 0.42 0.18 0.23 -0.39 0.02 0.03 -0.17 -0.07 -0.12 0.19 0.04 -0.10 0.07 0.01 -0.07 0.04 -0.06 0.01 -0.05 0.01 -0.02 -0.00 0.02 -0.00 -0.02 0.02 0.05 -0.06 0.03 0.01 -0.01 -0.01 -0.04 0.09 0.04 0.00 0.01 0.01 0.00 0.00 -0.01 -0.00 -0.01 0.00 -0.03 0.00 0.02 0.01 -0.02 0.01 -0.06 -0.09 0.00 -0.00 0.00 -0.00 0.00 0.00 0.02 -0.07 -0.05 0.00 -0.05 -0.03 -0.02 -0.03 -0.03 -0.07 -0.05 -0.00 0.03 0.03 -0.07 0.06 -0.30 -0.27 -0.01 0.35 0.36 -0.02 0.08 0.08 -0.08 0.02 -0.03 -0.04 0.28 0.22 -0.02 0.01 0.06 0.03 -0.10 -0.05 0.08 -0.03 -0.04 -0.01 0.03 0.02 0.00 -0.00 0.00 0.01 -0.00 -0.01 0.00 0.01 0.01 -0.11 0.11 -0.08 -0.03 -0.24 0.16 0.00 -0.10 -0.13 0.16 -0.07 0.11 0.01 -0.08 -0.10 0.14 -0.20 0.14 -0.11 0.09 -0.25 -0.00 0.02 -0.01 -0.01 -0.00 0.01 -0.01 -0.01 0.01 0.01 0.00 -0.01 0.00 -0.00 0.03 0.03 0.02 -0.02 0.02 -0.11 0.02 0.04 0.05 0.12 0.02 -0.18 -0.01 0.07 0.06 -0.11 -0.06 0.03 -0.03 0.01 0.02 -0.01 -0.01 0.02 -0.01 0.05 -0.01 0.04 -0.04 0.01 -0.01 -0.10 -0.02 0.00 -0.06 0.27 0.04 0.13 -0.04 0.15 0.04 0.03 -0.00 0.13 0.04 -0.03 -0.05 -0.03 0.02 -0.13 0.18 0.07 0.04 -0.02 -0.02 -0.18 0.10 -0.06 0.00 -0.09 -0.02 -0.01 -0.23 -0.07 -0.02 0.00 -0.01 0.02 0.03 -0.07 -0.01 0.00 -0.01 -0.00 0.01 0.01 -0.08 -0.00 0.19 -0.09 0.36 -0.39 -0.11 -0.01 0.03 0.22 -0.05 -0.26 -0.03 0.07 -0.08 0.04 0.00 0.02 0.05 -0.01 0.02 -0.00 0.18 -0.10 -0.03 0.15 -0.08 -0.02 -0.07 0.10 0.03 0.02 -0.05 -0.00 -0.02 0.04 0.01 -0.01 0.02 0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.01 0.00 0.03 0.01 -0.03 -0.01 0.02 -0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 0.00 -0.00 -0.00 0.01 0.01 -0.01 0.00 0.03 0.02 -0.02 -0.04 0.07 -0.02 0.01 -0.00 -0.05 -0.02 -0.03 0.01 0.01 -0.01 0.01 0.04 0.03 0.01 -0.00 -0.00 -0.05 -0.03 0.06 0.03 0.04 -0.10 0.03 0.01 -0.11 0.01 -0.01 0.01 0.00 -0.00 -0.01 -0.00 -0.01 0.01 -0.02 -0.01 0.02 0.05 0.02 0.01 -0.23 -0.36 0.60 0.01 0.03 -0.03 -0.13 -0.36 0.50 0.01 -0.02 0.04 -0.01 -0.00 0.00 0.00 -0.01 0.02 0.00 0.02 -0.01 -0.00 0.02 -0.01 -0.00 -0.01 0.02 0.00 -0.00 0.01 -0.00 -0.01 0.01 -0.00 -0.00 0.01 -0.00 0.00 0.01 -0.01 -0.01 -0.02 -0.01 0.03 0.00 -0.01 -0.01 0.02 -0.07 -0.07 0.05 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.07 -0.06 0.11 -0.02 0.02 -0.09 -0.20 0.04 -0.08 -0.02 -0.05 -0.06 0.05 -0.06 0.06 0.09 0.14 -0.13 0.25 0.01 0.02 -0.11 -0.02 0.00 -0.09 -0.10 -0.08 0.25 0.14 -0.18 0.06 -0.02 0.02 -0.02 0.04 -0.02 -0.04 0.15 0.05 -0.02 -0.07 0.07 0.00 0.00 0.00 -0.08 -0.08 0.16 0.04 -0.01 0.00 -0.15 0.01 -0.13 -0.02 -0.08 0.12 -0.23 0.12 -0.15 -0.18 0.02 0.22 -0.05 0.14 -0.15 0.20 -0.05 0.17 0.22 -0.12 0.15 -0.00 -0.00 -0.01 -0.00 -0.01 0.01 -0.00 0.01 -0.01 -0.06 -0.08 0.13 -0.07 -0.10 0.16 -0.09 -0.11 0.19 -0.00 0.01 -0.00 -0.01 -0.00 -0.01 -0.00 0.02 -0.00 0.02 0.01 -0.02 -0.00 -0.00 0.00 0.01 -0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.03 0.04 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.05 0.09 -0.14 0.01 0.00 -0.00 -0.01 -0.04 0.06 -0.01 -0.01 0.02 0.00 0.01 -0.01 0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.00 0.00 -0.01 -0.03 0.03 -0.28 -0.51 0.78 0.03 0.04 -0.09 -0.00 0.01 -0.01 -0.01 -0.01 0.03 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.03 -0.00 -0.01 0.02 -0.00 -0.01 -0.04 0.05 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.01 -0.02 -0.01 0.02 -0.00 -0.00 -0.00 0.00 -0.06 0.05 -0.05 0.01 0.00 -0.00 -0.01 0.00 -0.00 -0.02 0.05 -0.06 -0.07 -0.02 0.07 -0.05 -0.13 0.14 -0.01 -0.02 -0.05 0.06 -0.10 0.13 0.17 -0.05 0.09 0.29 0.06 -0.06 0.05 -0.06 0.07 -0.10 -0.09 -0.09 -0.14 -0.08 0.08 0.04 -0.02 0.03 -0.02 0.02 -0.03 -0.03 0.17 0.01 -0.06 0.11 -0.12 0.00 0.00 -0.00 0.04 0.08 -0.15 0.03 -0.01 0.02 -0.18 -0.05 -0.06 -0.02 -0.05 0.07 -0.04 -0.22 0.26 -0.21 -0.08 0.40 -0.07 0.10 -0.14 -0.12 0.09 -0.15 -0.13 0.13 -0.18 -0.00 0.01 -0.01 -0.00 0.01 -0.00 -0.00 -0.00 0.00 0.08 0.10 -0.20 0.05 0.04 -0.07 0.07 0.06 -0.10 0.01 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.05 0.02 -0.03 0.01 -0.00 0.03 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.00 -0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.15 -0.00 -0.02 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.02 -0.01 0.01 0.01 0.00 -0.01 -0.00 0.00 0.00 0.01 -0.01 0.02 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.07 -0.47 0.55 0.23 0.31 -0.43 0.28 0.18 -0.08 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.04 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.04 -0.02 0.01 0.04 -0.01 0.05 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 0.02 -0.01 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.00 -0.01 -0.02 -0.00 0.01 0.02 0.00 0.00 -0.00 0.01 -0.11 -0.10 0.00 -0.00 0.00 0.01 0.00 -0.01 0.02 0.01 -0.04 -0.01 -0.06 0.03 -0.00 0.00 0.00 0.03 0.05 -0.05 0.01 -0.01 0.02 -0.01 0.00 -0.01 -0.01 0.00 -0.00 0.04 0.31 0.10 -0.09 0.49 -0.23 0.01 -0.44 0.59 -0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.00 0.01 -0.00 0.01 0.01 -0.01 0.01 -0.01 0.00 -0.01 -0.00 0.00 0.01 0.00 0.01 0.00 -0.00 0.00 0.01 0.00 -0.00 0.01 0.01 -0.01 0.00 0.00 -0.01 -0.00 0.02 -0.02 -0.01 -0.00 -0.00 -0.02 -0.00 0.01 -0.00 0.00 -0.00 0.00 -0.01 0.03 0.00 0.00 -0.00 -0.01 -0.01 0.01 -0.03 -0.06 0.10 0.04 0.06 -0.11 0.00 -0.01 0.01 0.00 -0.01 -0.01 -0.00 -0.00 0.01 -0.02 -0.02 0.04 0.05 0.07 -0.11 0.19 0.32 -0.53 0.01 0.01 -0.01 -0.19 -0.37 0.58 0.00 -0.00 0.00 0.01 -0.00 0.01 0.01 -0.01 0.01 0.00 0.04 -0.00 -0.01 0.04 -0.01 -0.00 -0.04 0.06 -0.00 -0.01 0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 0.00 -0.00 -0.05 -0.00 0.00 0.14 0.02 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 0.01 -0.01 0.01 -0.01 0.00 -0.04 0.01 -0.01 -0.00 -0.00 -0.00 -0.02 -0.03 0.03 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.11 -0.05 0.03 -0.00 -0.00 -0.00 -0.04 0.02 -0.03 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.15 0.04 -0.09 0.00 0.01 -0.01 -0.18 0.36 -0.45 0.38 -0.03 0.25 0.40 -0.14 0.13 0.00 0.00 0.01 -0.00 0.02 -0.01 0.00 -0.01 0.02 0.16 0.12 -0.24 0.01 -0.12 0.16 0.10 -0.03 0.08 0.04 0.02 -0.16 0.03 0.01 -0.02 0.03 0.01 -0.02 0.12 0.06 -0.13 -0.01 -0.01 0.01 -0.25 -0.03 0.08 0.17 0.06 0.21 -0.01 0.00 -0.01 -0.02 0.00 -0.00 -0.03 -0.02 0.02 0.05 -0.25 -0.11 -0.04 -0.01 -0.01 0.07 0.00 0.01 0.06 0.01 -0.00 0.01 -0.02 0.03 0.01 0.06 0.06 0.02 0.02 -0.02 -0.12 0.08 -0.09 0.11 0.15 0.10 -0.02 -0.09 -0.00 -0.02 0.01 -0.03 -0.02 0.00 0.05 -0.01 0.01 -0.00 -0.28 -0.17 0.31 -0.12 0.26 -0.01 0.01 0.12 0.26 -0.04 -0.03 0.02 -0.09 0.05 -0.33 -0.03 0.05 -0.04 -0.02 0.05 -0.04 -0.00 0.00 0.00 0.01 -0.21 0.09 0.05 -0.18 0.06 0.02 0.07 -0.07 0.01 0.01 -0.03 0.00 -0.01 0.01 -0.00 -0.02 0.03 -0.04 0.00 0.14 -0.01 0.00 -0.08 -0.00 0.10 -0.03 0.11 0.07 -0.13 0.00 0.01 -0.01 0.20 0.03 -0.06 -0.14 -0.05 -0.17 0.01 -0.00 0.00 0.01 0.00 0.00 0.02 0.02 -0.01 0.00 0.11 0.05 0.03 -0.00 -0.00 -0.05 0.00 -0.01 -0.04 -0.00 0.00 -0.00 -0.00 -0.03 -0.02 -0.11 -0.01 -0.02 -0.01 0.01 0.06 0.04 -0.09 -0.01 -0.06 -0.05 -0.02 0.07 0.10 0.01 0.01 0.03 0.02 -0.01 -0.04 0.01 -0.01 0.00 -0.19 -0.31 0.44 0.22 -0.08 -0.29 0.11 -0.23 -0.01 0.02 0.02 -0.01 0.16 0.27 -0.15 0.03 -0.07 0.00 0.04 -0.09 0.06 -0.02 0.02 -0.06 -0.00 0.19 -0.07 -0.05 0.16 -0.05 -0.02 -0.07 0.08 -0.01 -0.01 0.04 -0.00 0.02 -0.01 -0.00 0.02 -0.03 -0.00 0.00 0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 -0.00 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 0.01 -0.02 -0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 0.01 -0.03 -0.02 -0.01 0.01 0.01 -0.02 0.11 0.10 -0.00 -0.00 -0.00 0.01 0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.02 -0.11 -0.11 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.01 0.01 -0.00 -0.01 0.00 -0.01 -0.00 -0.00 0.01 0.01 0.01 0.01 -0.00 -0.06 0.27 0.24 -0.23 0.50 -0.35 0.16 -0.24 0.56 0.00 0.01 -0.00 -0.00 0.01 -0.00 -0.00 -0.00 0.00 0.01 0.01 -0.03 0.01 -0.01 0.00 0.00 -0.01 0.02 0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.02 -0.02 -0.02 -0.00 0.01 0.01 0.01 0.01 0.00 0.01 -0.01 0.08 -0.00 0.03 -0.07 0.06 -0.09 0.00 0.01 0.01 0.02 -0.01 0.01 0.01 -0.03 0.03 0.01 0.00 -0.00 0.01 0.03 -0.02 -0.01 -0.02 -0.02 -0.09 -0.07 0.06 -0.00 0.00 -0.00 -0.00 -0.01 -0.01 -0.01 0.02 0.01 -0.06 -0.05 0.02 -0.00 0.00 0.00 0.12 -0.03 0.03 -0.00 0.01 0.00 0.01 -0.04 -0.02 -0.00 -0.02 0.00 -0.10 0.14 -0.11 0.02 0.03 0.02 -0.09 0.17 -0.18 0.18 0.01 0.12 0.22 -0.10 0.11 0.00 -0.02 0.00 0.01 -0.02 0.01 0.00 0.01 -0.01 -0.29 -0.25 0.47 0.01 0.28 -0.38 -0.20 0.10 -0.24 0.03 -0.04 -0.09 -0.11 -0.06 -0.19 -0.04 0.04 -0.03 -0.06 -0.02 0.01 0.00 -0.00 0.01 -0.12 -0.01 0.04 0.08 0.03 0.10 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 -0.08 0.18 0.10 0.01 0.06 0.03 -0.02 0.01 0.00 -0.00 -0.03 -0.02 -0.00 -0.00 -0.01 -0.02 0.03 0.02 0.00 0.00 -0.00 0.27 -0.01 0.05 -0.19 -0.10 -0.12 0.04 -0.12 -0.05 0.01 0.00 0.00 -0.01 0.02 0.03 -0.01 0.00 -0.00 0.32 0.08 0.36 -0.18 0.21 0.02 -0.50 0.15 -0.08 0.02 -0.01 0.01 0.08 -0.09 -0.12 0.01 -0.02 0.02 -0.01 -0.01 0.00 -0.02 0.01 -0.01 -0.00 -0.13 0.02 0.04 -0.12 0.03 0.01 0.08 -0.09 0.03 0.02 -0.04 -0.00 -0.02 0.04 0.02 -0.00 0.02 0.04 -0.03 -0.09 0.03 0.02 0.05 -0.00 0.04 0.01 0.01 0.01 -0.00 -0.00 0.01 -0.01 -0.13 -0.01 0.04 0.07 0.03 0.08 0.02 -0.01 0.01 -0.00 0.00 0.00 0.05 0.00 0.00 -0.02 0.19 0.12 0.10 -0.01 0.02 -0.09 0.02 -0.04 -0.04 0.00 0.01 -0.02 0.03 -0.03 -0.05 -0.12 -0.09 -0.01 -0.01 0.02 -0.04 -0.01 -0.02 0.00 -0.10 -0.06 -0.01 0.16 0.09 0.05 -0.01 0.02 -0.01 0.02 0.03 -0.02 -0.01 -0.01 -0.05 -0.14 -0.10 0.31 -0.43 -0.17 0.20 -0.27 -0.11 0.06 -0.03 0.04 0.26 0.22 0.23 0.07 -0.11 0.15 -0.06 -0.02 -0.03 -0.06 0.00 0.03 -0.00 -0.14 0.01 0.04 -0.15 0.05 0.00 0.09 -0.11 0.07 0.07 -0.07 -0.02 -0.05 0.11 0.08 0.02 -0.00 -0.00 0.01 0.01 -0.02 -0.06 -0.07 0.05 -0.22 -0.02 0.04 -0.02 -0.04 -0.00 0.01 -0.00 -0.01 0.00 0.01 -0.01 -0.00 -0.02 0.02 -0.01 0.01 0.00 0.00 0.00 0.04 0.01 -0.00 0.10 -0.06 -0.00 0.08 0.02 0.03 -0.08 0.02 -0.03 -0.03 -0.01 -0.01 -0.02 0.02 -0.03 -0.00 -0.17 -0.13 -0.02 -0.02 0.02 -0.14 0.06 0.00 0.03 -0.01 0.00 -0.04 0.10 0.06 0.04 -0.01 0.02 0.00 0.00 0.00 -0.02 -0.01 -0.01 -0.10 0.54 0.24 0.24 -0.43 -0.13 0.12 -0.08 -0.01 0.05 -0.03 0.03 0.23 0.18 0.17 0.06 -0.09 0.12 -0.04 -0.02 -0.02 -0.05 -0.00 0.02 0.00 0.01 -0.01 -0.01 -0.01 0.02 -0.01 -0.00 0.00 0.05 0.05 -0.03 -0.02 -0.03 0.09 0.06 0.03 -0.02 0.01 -0.01 -0.01 0.00 -0.00 0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.02 0.01 -0.00 -0.02 -0.00 0.01 -0.00 -0.00 -0.00 -0.06 0.02 -0.03 -0.01 -0.04 -0.03 -0.04 -0.00 0.00 -0.02 0.07 0.04 -0.08 0.03 -0.01 0.14 -0.08 0.12 -0.08 -0.01 -0.00 0.04 -0.07 0.08 0.04 -0.03 -0.00 0.10 0.08 -0.07 -0.02 -0.00 -0.01 -0.00 -0.04 -0.02 0.02 0.01 0.01 -0.07 0.04 -0.04 -0.00 0.00 0.00 0.00 0.09 0.05 -0.02 0.03 0.01 0.25 -0.21 -0.04 0.14 -0.17 -0.05 -0.06 0.10 -0.14 0.14 0.04 0.07 -0.09 0.13 -0.20 0.02 0.03 -0.00 0.02 0.03 -0.08 -0.00 -0.01 -0.00 0.01 -0.01 0.00 0.00 0.01 -0.01 -0.04 -0.15 -0.21 0.20 -0.04 -0.35 -0.26 -0.33 0.40 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.01 0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 0.00 0.02 -0.01 0.01 0.01 -0.09 0.01 0.02 0.02 -0.01 0.02 -0.03 -0.02 0.07 -0.02 0.01 -0.09 0.04 -0.06 0.03 0.01 0.00 -0.03 0.03 -0.04 -0.03 0.00 -0.01 -0.04 -0.04 0.04 0.01 0.00 0.00 -0.00 0.01 0.01 -0.01 0.01 -0.00 0.04 -0.01 0.02 0.00 0.00 -0.00 0.02 0.13 0.03 0.01 -0.01 -0.00 -0.15 0.10 0.01 -0.10 0.11 0.03 0.02 0.03 0.00 -0.04 -0.00 -0.01 0.05 -0.09 0.12 -0.02 -0.04 0.00 -0.03 -0.01 0.04 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.16 -0.35 0.28 -0.06 -0.45 -0.27 -0.37 0.46 0.01 0.01 0.01 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.02 -0.00 0.00 -0.02 -0.01 -0.02 -0.01 0.00 -0.00 0.00 0.01 -0.01 0.00 0.00 -0.00 0.06 -0.06 -0.02 0.01 0.04 0.03 0.01 -0.01 0.02 -0.02 -0.02 -0.02 0.00 -0.01 0.01 -0.04 -0.04 -0.04 0.01 0.01 -0.01 -0.01 0.02 0.01 -0.08 0.02 -0.02 0.09 -0.01 0.02 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.03 -0.03 -0.03 -0.15 0.05 -0.02 -0.48 0.36 0.04 0.00 0.01 -0.02 0.69 0.10 0.30 -0.01 0.01 -0.02 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.00 0.00 0.01 -0.00 0.01 -0.00 0.01 -0.00 0.01 -0.00 0.01 0.02 -0.01 -0.00 0.03 0.01 0.01 -0.01 0.39 0.09 0.11 -0.01 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.01 -0.44 -0.06 0.11 -0.30 -0.11 -0.32 0.02 -0.01 0.01 -0.01 -0.02 0.02 -0.01 -0.01 0.00 -0.03 0.01 -0.00 -0.07 -0.02 -0.03 -0.02 0.04 -0.05 0.06 0.01 -0.00 0.01 0.02 -0.02 0.01 0.05 0.03 -0.03 -0.02 0.02 0.00 -0.00 0.00 0.02 0.01 0.01 -0.01 -0.02 -0.02 0.01 -0.01 0.01 -0.08 -0.02 -0.02 0.01 0.02 -0.01 0.03 0.00 0.01 0.12 -0.04 0.03 0.16 -0.12 -0.01 -0.01 -0.01 0.03 -0.26 -0.07 -0.13 0.01 -0.00 0.01 0.02 -0.00 0.01 0.02 -0.01 0.01 0.03 -0.08 0.27 0.13 0.12 -0.22 0.25 0.05 0.07 -0.00 -0.01 -0.03 0.03 0.01 -0.05 -0.02 -0.02 0.02 0.02 0.01 0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.02 0.06 -0.06 -0.03 -0.00 0.01 -0.02 -0.01 -0.02 -0.05 0.01 -0.03 0.04 0.06 -0.08 0.05 0.03 -0.02 0.09 -0.02 0.01 0.29 -0.10 0.04 -0.03 -0.16 0.17 -0.17 -0.01 0.00 -0.04 -0.04 0.03 -0.12 0.00 -0.04 0.06 0.05 -0.05 0.03 -0.01 0.00 0.05 -0.01 0.01 -0.08 0.06 0.01 -0.01 0.01 -0.01 -0.00 0.00 -0.00 -0.03 -0.03 0.05 0.01 -0.01 -0.00 -0.52 0.34 0.03 -0.11 0.15 0.03 0.07 -0.01 -0.03 -0.51 -0.02 -0.18 -0.01 0.00 -0.01 -0.03 -0.01 -0.01 -0.03 0.01 0.00 0.00 -0.01 0.02 0.00 -0.00 -0.00 0.01 0.00 0.01 0.01 0.01 0.05 -0.04 -0.03 0.08 0.01 -0.00 0.02 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.02 -0.01 0.00 -0.03 -0.10 0.20 -0.00 0.00 -0.01 0.02 0.00 0.01 0.05 -0.01 -0.00 -0.04 0.05 -0.06 -0.05 -0.00 0.00 0.03 -0.05 0.06 -0.02 -0.00 -0.01 0.07 0.03 -0.03 0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.01 0.00 -0.01 0.02 -0.02 0.00 0.00 0.00 0.04 0.02 -0.12 -0.00 0.00 -0.00 -0.10 0.06 0.00 -0.02 0.02 -0.00 -0.12 0.62 -0.65 -0.07 -0.00 -0.02 -0.01 0.03 -0.06 -0.07 -0.00 -0.04 -0.07 0.03 -0.03 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.07 0.03 -0.02 0.03 0.06 0.10 0.07 -0.12 -0.00 0.00 0.00 -0.02 -0.00 -0.02 -0.01 0.02 -0.00 -0.02 -0.00 0.01 -0.00 0.01 -0.01 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.01 0.00 -0.00 0.01 -0.00 0.00 0.01 0.01 -0.01 -0.06 -0.03 -0.04 0.04 -0.13 -0.06 -0.01 -0.02 0.01 -0.01 0.02 0.02 -0.01 -0.01 0.00 0.00 0.03 0.02 0.01 0.01 -0.00 -0.11 0.03 -0.01 0.05 0.06 0.05 -0.02 0.03 0.01 0.00 0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.15 -0.04 0.04 0.61 -0.49 -0.09 -0.34 0.40 0.13 0.00 0.03 -0.04 0.01 0.04 0.03 0.00 -0.00 0.00 -0.01 -0.01 -0.00 -0.01 0.00 0.01 -0.00 0.02 0.00 -0.00 0.02 -0.01 0.01 0.00 -0.01 0.00 0.01 0.00 -0.00 -0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.02 -0.02 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.08 0.02 -0.04 0.28 -0.07 0.13 -0.15 0.08 -0.10 -0.00 -0.00 -0.00 -0.01 0.01 0.01 0.04 -0.04 0.05 0.01 -0.01 0.01 0.00 0.06 -0.05 0.00 -0.00 0.00 0.00 -0.03 0.03 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.02 -0.02 0.02 -0.00 0.00 -0.00 -0.14 0.03 -0.07 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.02 -0.02 -0.00 -0.12 -0.19 0.21 0.02 -0.00 0.00 -0.01 -0.05 0.08 0.11 0.00 0.07 0.10 -0.04 0.04 0.00 -0.00 0.01 -0.00 -0.01 0.00 0.00 -0.00 0.01 0.18 0.29 -0.24 0.06 -0.37 0.31 0.46 -0.04 0.24 -0.00 0.01 0.01 -0.03 -0.00 -0.03 -0.02 0.03 -0.00 -0.02 -0.00 0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.00 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 0.00 -0.00 0.03 -0.11 -0.06 0.02 0.18 0.11 -0.02 -0.01 0.02 0.00 -0.02 -0.02 -0.02 -0.00 0.00 0.00 -0.04 -0.02 0.00 0.01 -0.01 -0.20 0.09 -0.00 0.09 -0.05 -0.00 -0.13 -0.03 -0.06 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.24 -0.09 0.04 -0.22 0.15 0.02 0.53 -0.43 -0.07 0.01 0.04 -0.06 0.44 0.09 0.19 0.01 -0.01 0.01 -0.01 -0.02 -0.00 -0.02 0.00 0.01 0.00 0.02 0.01 -0.00 -0.00 0.00 0.01 -0.00 0.01 -0.00 -0.00 0.01 -0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 -0.01 -0.01 -0.02 -0.02 0.01 -0.01 -0.01 -0.01 0.00 0.00 -0.01 -0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.02 -0.01 0.00 0.26 0.05 0.12 -0.06 -0.17 -0.13 0.02 0.01 -0.02 -0.00 0.01 0.02 0.03 0.01 -0.00 -0.15 0.14 0.03 -0.01 -0.00 0.01 -0.15 -0.22 -0.19 -0.13 0.17 0.06 0.11 0.04 0.06 -0.01 -0.00 0.00 0.01 0.00 0.00 -0.00 0.00 0.00 0.13 0.02 0.06 -0.22 0.21 0.05 0.52 -0.38 -0.06 -0.01 -0.06 0.07 0.27 0.07 0.14 -0.01 0.02 -0.02 0.02 0.04 0.00 0.03 -0.00 -0.03 0.00 -0.03 -0.02 -0.01 0.02 0.01 -0.05 -0.01 -0.02 -0.00 -0.00 -0.01 0.00 -0.01 0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 -0.00 -0.01 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 0.09 -0.09 0.00 -0.00 0.00 0.00 -0.00 0.00 0.02 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.01 -0.00 -0.00 0.00 0.01 0.17 -0.41 0.35 -0.15 -0.50 0.26 -0.08 -0.24 0.51 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.02 -0.05 0.05 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.01 0.01 -0.03 -0.01 -0.00 -0.10 -0.05 0.04 0.02 -0.00 0.01 0.08 -0.01 0.01 0.05 0.12 -0.13 -0.19 0.01 -0.02 0.23 0.04 0.00 -0.02 -0.02 -0.02 -0.00 -0.02 0.02 -0.02 0.03 0.01 0.04 -0.03 0.00 -0.03 0.02 -0.00 -0.06 -0.05 0.04 0.00 0.00 -0.00 -0.00 0.01 -0.01 0.03 -0.01 0.00 -0.08 0.03 -0.01 -0.10 0.11 0.01 -0.07 -0.26 0.33 -0.08 0.01 -0.02 -0.08 0.14 -0.20 0.07 0.51 -0.04 0.20 0.03 -0.48 0.01 -0.02 0.02 -0.01 -0.02 0.02 -0.01 -0.01 0.02 -0.02 -0.03 -0.03 0.02 -0.03 0.03 -0.03 -0.02 0.02 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.09 -0.05 0.07 -0.01 -0.00 -0.00 0.01 0.00 0.00 0.01 -0.00 0.00 0.06 0.00 0.00 -0.05 -0.01 0.01 0.01 0.07 -0.07 -0.00 -0.00 -0.00 0.07 0.03 -0.02 -0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 -0.04 0.04 -0.06 -0.00 -0.00 -0.00 0.06 0.02 -0.06 0.01 -0.00 0.00 -0.02 0.01 -0.00 -0.02 0.03 0.00 0.04 -0.28 0.27 -0.01 0.00 -0.00 0.03 -0.29 0.34 0.30 -0.34 0.19 0.22 -0.08 0.40 -0.00 0.01 0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 -0.17 -0.12 0.15 -0.02 0.02 0.19 -0.15 -0.09 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.02 0.02 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.02 -0.00 0.00 0.06 0.04 -0.06 -0.03 -0.02 0.02 -0.01 0.01 0.01 0.02 -0.01 -0.01 0.05 0.08 -0.08 -0.07 0.01 -0.00 0.07 -0.06 0.08 0.01 -0.01 -0.00 -0.07 -0.04 0.04 -0.00 -0.01 -0.01 0.02 -0.01 0.01 -0.03 0.01 -0.00 -0.03 0.08 -0.09 -0.00 -0.00 -0.00 -0.05 -0.03 0.07 0.01 0.00 0.00 -0.07 0.07 0.02 -0.04 0.05 0.01 -0.07 0.13 -0.11 0.04 0.03 0.03 -0.01 -0.09 0.01 0.02 -0.56 0.08 -0.02 -0.05 0.57 0.00 0.04 0.02 -0.00 -0.03 0.01 0.05 0.01 0.01 0.22 0.13 -0.20 0.00 0.03 -0.26 0.13 0.14 -0.05 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.01 0.01 0.00 0.00 -0.00 -0.12 0.06 -0.00 0.01 -0.07 -0.03 0.00 -0.01 0.00 0.01 0.01 0.02 -0.02 0.01 -0.01 0.13 -0.02 0.03 0.01 0.00 -0.00 0.01 -0.12 -0.07 0.08 0.02 0.04 -0.12 0.04 -0.02 0.01 -0.01 0.02 -0.03 -0.01 -0.01 0.01 0.00 -0.01 -0.02 0.03 0.02 -0.26 0.33 0.12 -0.03 0.13 0.07 0.01 -0.02 0.02 0.42 0.15 0.23 0.00 0.02 -0.01 -0.01 0.09 -0.02 -0.01 0.01 -0.10 -0.01 0.34 0.09 0.06 -0.28 0.01 0.44 0.11 0.09 -0.03 -0.02 0.02 -0.00 -0.00 0.03 -0.02 -0.01 0.00 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.06 -0.03 0.00 -0.00 0.03 0.01 0.00 0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 -0.05 0.01 -0.01 -0.00 -0.00 0.00 -0.00 0.04 0.03 -0.04 -0.00 -0.02 0.05 -0.02 0.01 0.00 0.00 -0.00 -0.04 -0.02 -0.02 -0.00 -0.00 0.00 0.01 -0.01 -0.01 0.11 -0.14 -0.05 0.03 -0.06 -0.03 -0.00 0.00 -0.00 -0.17 -0.06 -0.10 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 0.52 0.16 0.05 -0.39 0.05 0.64 0.17 0.09 0.01 0.00 -0.01 -0.00 0.00 -0.01 0.00 0.00 -0.00 -0.00 0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.03 0.03 0.03 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.19 -0.18 -0.54 0.56 -0.22 -0.36 0.07 -0.11 0.37 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 0.01 0.00 -0.01 -0.00 0.00 0.00 -0.02 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.03 -0.04 0.00 -0.00 -0.00 -0.00 -0.01 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.00 -0.00 -0.00 -0.12 0.50 0.48 0.47 0.02 0.18 -0.46 0.05 -0.11 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.06 0.04 -0.05 -0.02 0.05 -0.07 -0.01 0.03 -0.03 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.01 -0.01 -0.03 0.04 -0.01 -0.01 0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.03 0.03 0.01 -0.01 0.01 -0.01 0.03 -0.04 0.00 0.00 0.00 0.02 0.03 -0.03 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.03 0.00 0.00 0.00 -0.00 0.00 -0.01 -0.05 0.05 -0.00 0.00 -0.00 0.01 -0.00 0.00 0.01 -0.01 -0.00 -0.01 0.01 -0.02 0.00 -0.00 0.00 0.04 -0.28 0.17 0.13 0.21 0.02 0.31 -0.01 -0.14 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.41 0.25 -0.31 -0.17 0.34 -0.38 -0.06 0.17 -0.20 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.01 0.03 0.05 -0.05 0.00 -0.04 0.04 -0.01 -0.00 -0.01 -0.00 0.00 0.00 -0.09 -0.03 0.02 0.04 0.02 -0.02 0.06 -0.02 0.03 0.00 0.01 0.00 -0.03 0.01 -0.02 0.01 -0.01 -0.00 -0.01 0.01 0.00 0.00 -0.00 -0.00 -0.07 0.03 -0.05 -0.00 0.00 -0.00 -0.03 0.02 0.00 -0.01 0.00 -0.00 0.02 -0.01 0.00 0.03 -0.03 -0.00 -0.05 0.23 -0.21 0.03 0.00 0.01 0.00 -0.31 0.38 0.35 0.23 0.09 0.37 -0.01 -0.14 0.00 0.01 0.01 -0.00 -0.01 0.01 0.01 0.00 0.00 -0.23 -0.16 0.11 0.20 -0.31 0.06 0.20 0.03 0.07 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.03 0.00 -0.01 0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.03 -0.00 -0.00 0.01 0.01 -0.01 0.02 -0.01 0.01 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.01 -0.01 -0.00 0.00 -0.00 0.00 -0.02 -0.05 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.00 -0.00 -0.00 0.03 -0.02 0.01 0.00 0.00 -0.01 -0.02 0.03 0.04 0.01 0.01 0.03 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 0.00 0.00 0.00 0.11 0.46 0.46 -0.23 0.32 -0.05 0.09 -0.42 0.45 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.01 -0.07 -0.02 0.02 0.01 0.00 0.00 0.01 0.00 0.01 -0.01 -0.00 -0.00 0.06 0.01 0.00 -0.02 -0.02 0.01 -0.05 0.02 -0.03 0.00 -0.01 -0.00 0.01 0.01 -0.01 -0.01 0.01 0.00 0.01 -0.01 -0.00 -0.00 0.00 0.00 0.02 -0.01 0.02 0.00 -0.00 0.00 -0.03 -0.00 0.00 0.00 -0.00 0.00 -0.03 0.02 0.00 -0.03 0.03 0.00 0.03 -0.07 0.05 -0.03 -0.00 -0.01 0.01 0.01 -0.02 -0.04 0.01 -0.02 -0.03 0.00 -0.02 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.10 0.09 0.30 0.29 -0.21 -0.55 0.63 0.17 0.06 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 -0.04 0.04 0.00 0.00 -0.00 0.00 0.00 0.00 0.02 -0.02 0.03 -0.03 -0.03 0.04 -0.03 -0.01 0.00 -0.08 -0.04 -0.06 0.10 -0.00 0.04 -0.19 -0.09 0.07 0.02 0.10 -0.09 0.19 0.07 -0.04 -0.02 0.06 0.03 0.02 0.08 -0.10 0.08 -0.04 -0.00 -0.08 0.07 0.02 -0.02 -0.03 -0.02 -0.01 -0.01 0.01 -0.00 0.00 -0.00 -0.01 -0.00 0.01 -0.03 0.01 -0.00 0.22 -0.15 -0.01 0.25 -0.22 -0.04 0.00 -0.16 0.20 0.22 0.01 0.08 -0.07 0.31 -0.33 -0.09 -0.31 0.05 -0.17 -0.04 0.27 0.00 0.01 0.02 -0.00 -0.02 0.01 0.02 0.00 0.01 0.05 0.03 -0.04 0.06 -0.03 -0.21 0.14 0.12 -0.06 0.01 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.02 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.02 0.02 -0.02 0.00 0.01 -0.01 0.02 0.01 -0.01 -0.10 -0.08 -0.08 0.18 0.01 0.06 0.14 0.08 -0.06 -0.09 -0.05 0.03 -0.12 -0.04 0.03 -0.07 0.10 0.04 0.01 -0.06 0.07 0.14 -0.05 0.01 -0.12 0.11 0.03 -0.05 -0.05 -0.05 0.01 0.01 -0.01 -0.00 -0.00 0.00 0.01 -0.00 -0.00 -0.05 0.01 -0.01 0.37 -0.27 -0.04 0.43 -0.35 -0.08 0.01 0.03 -0.06 0.36 0.01 0.13 0.04 -0.16 0.17 0.03 0.16 -0.03 0.07 0.03 -0.14 -0.00 -0.02 -0.01 0.00 0.03 -0.02 -0.03 -0.01 -0.01 -0.03 -0.01 0.05 -0.00 0.00 0.02 -0.00 -0.02 0.02 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.03 -0.15 0.15 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.05 -0.02 0.03 -0.01 -0.05 0.07 0.08 0.19 -0.19 -0.03 -0.02 -0.03 0.01 0.05 0.05 0.04 0.00 -0.00 -0.03 0.23 -0.22 -0.12 -0.19 0.20 -0.01 0.04 0.03 -0.11 0.03 -0.06 -0.03 -0.09 -0.07 0.03 -0.06 -0.03 0.05 0.06 0.05 -0.02 0.03 -0.04 -0.00 0.00 -0.00 0.02 -0.00 -0.01 0.01 0.01 0.01 0.03 0.02 0.02 -0.13 0.06 0.00 0.23 -0.41 0.40 -0.14 0.03 -0.03 0.02 -0.19 0.20 0.05 0.21 -0.05 0.11 0.04 -0.19 0.00 0.00 0.01 -0.00 -0.03 0.01 0.01 -0.00 0.02 0.00 -0.00 0.02 0.00 0.02 -0.03 0.00 0.03 -0.05 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.02 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.02 -0.01 0.01 -0.01 -0.02 0.03 0.03 0.09 -0.09 0.11 0.12 0.11 -0.04 -0.25 -0.16 -0.03 -0.00 -0.02 0.03 0.06 -0.01 -0.00 -0.10 0.11 0.05 -0.18 -0.10 -0.02 0.02 -0.03 0.07 0.31 0.22 -0.07 0.20 0.10 -0.15 -0.17 -0.16 -0.02 0.02 -0.03 0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.01 -0.04 -0.03 -0.23 0.03 -0.06 0.34 -0.14 0.03 0.11 -0.24 0.24 0.36 -0.09 0.06 -0.00 -0.06 0.06 0.02 0.08 -0.02 0.04 0.02 -0.07 -0.00 0.01 -0.00 -0.00 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.01 -0.04 0.01 0.02 -0.03 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.04 0.13 -0.12 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.08 0.03 -0.05 -0.07 -0.01 0.01 0.02 0.13 -0.14 -0.03 -0.02 -0.03 -0.00 0.06 0.02 -0.22 0.05 -0.09 0.11 -0.20 0.19 0.15 -0.17 0.23 0.01 0.02 0.02 0.20 -0.04 0.10 -0.02 -0.04 -0.04 -0.01 -0.02 -0.02 0.04 0.02 0.03 -0.05 0.04 -0.06 -0.00 -0.00 0.00 0.01 -0.02 0.02 -0.00 0.01 0.00 0.03 0.00 0.02 -0.03 0.00 -0.02 0.15 -0.46 0.49 -0.07 0.00 -0.02 -0.05 0.01 -0.01 0.04 0.04 -0.01 0.04 0.02 -0.03 -0.00 -0.01 -0.01 0.00 0.03 -0.01 -0.01 0.00 -0.02 0.02 0.00 0.05 0.04 0.03 -0.23 0.11 0.12 -0.09 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.02 -0.17 0.16 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.26 0.11 -0.20 -0.04 0.07 -0.08 0.00 -0.05 0.04 -0.04 0.03 0.00 0.01 -0.05 -0.00 -0.09 -0.01 -0.00 0.03 0.27 -0.24 -0.06 0.06 -0.08 0.07 -0.06 -0.02 0.46 -0.23 0.38 -0.06 0.04 0.01 -0.05 0.04 0.00 0.06 -0.01 0.01 0.01 -0.01 0.02 -0.00 0.00 -0.00 -0.00 -0.03 0.05 0.01 -0.01 0.00 -0.13 0.11 0.02 0.04 -0.05 -0.00 -0.04 0.19 -0.14 -0.09 -0.04 -0.05 0.01 -0.04 0.04 0.05 -0.02 0.04 0.05 -0.02 0.03 0.00 0.00 0.01 -0.00 -0.02 0.01 0.01 -0.00 0.01 0.04 -0.02 0.02 0.05 0.01 -0.24 0.11 0.15 -0.09 0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.02 -0.02 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.04 -0.01 0.03 0.01 -0.01 0.01 -0.00 -0.00 0.00 -0.24 0.03 -0.07 0.17 -0.04 0.03 0.04 0.01 -0.00 -0.05 -0.04 0.03 -0.00 0.00 -0.00 0.26 -0.17 -0.02 -0.07 0.03 -0.05 -0.22 0.08 -0.02 -0.25 0.13 -0.00 0.30 -0.01 0.10 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.04 -0.01 0.01 -0.33 0.33 0.10 0.18 -0.25 -0.10 -0.00 -0.00 -0.01 -0.37 -0.15 -0.21 0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.01 0.00 -0.00 -0.00 -0.01 0.00 0.00 0.02 -0.01 -0.01 -0.01 0.00 -0.01 0.00 -0.00 -0.01 -0.00 0.04 -0.02 -0.02 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.01 -0.01 -0.00 0.00 -0.00 0.02 -0.01 -0.04 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.21 0.05 0.00 -0.09 0.05 0.20 -0.03 -0.24 -0.05 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.24 -0.20 0.12 -0.33 -0.25 -0.10 -0.18 0.53 0.48 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.02 -0.03 0.03 -0.00 0.00 -0.00 0.01 -0.00 -0.02 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.48 -0.10 -0.01 0.22 -0.11 -0.47 0.08 0.55 0.11 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.10 -0.09 0.05 -0.14 -0.11 -0.04 -0.08 0.23 0.21 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.03 0.03 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.53 0.03 -0.16 -0.33 -0.15 -0.41 -0.19 0.53 0.27 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.07 -0.06 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.10 0.01 -0.01 -0.28 0.12 0.61 0.10 0.70 0.12 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.02 -0.08 -0.03 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.21 0.15 -0.12 0.62 0.44 0.17 -0.15 0.39 0.36 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.09 -0.03 0.03 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.82 0.17 0.02 0.17 -0.10 -0.40 0.03 0.30 0.06 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.04 -0.06 -0.06 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.51 -0.04 0.15 0.22 0.09 0.25 -0.23 0.65 0.32 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.08 0.03 -0.03 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.64 -0.51 0.34 0.32 0.25 0.09 0.02 -0.11 -0.10 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.09 -0.03 -0.04 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.60 0.03 -0.19 0.46 0.21 0.57 -0.04 0.08 0.04 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.05 -0.05 -0.05 -0.01 0.03 0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 0.01 0.01 0.55 0.54 0.51 -0.00 -0.00 -0.00 0.13 -0.31 -0.15 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.02 -0.02 -0.02 0.03 -0.07 -0.03 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 0.01 0.01 0.22 0.21 0.20 0.00 0.00 -0.00 -0.32 0.78 0.38 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.05 -0.05 -0.05 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.59 0.56 0.57 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.07 -0.02 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.96 0.27 0.07 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 16 9 9 9 8 8 8 8 7 7 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 1 298.150 1.00000 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 9 9 9 8 8 8 8 7 7 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 31.97207 18.99840 18.99840 18.99840 15.99491 15.99491 15.99491 15.99491 14.00307 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 362.05481 0.99976 0.02185 -4.4E-4 -0.02185 0.99913 -0.03551 -3.4E-4 0.03551 0.99937 asymmetric 1 0.01657 0.00669 0.00580 0.34530 0.13936 0.12078 686379.0 26.46 38.69 46.25 53.09 63.70 117.13 144.59 152.23 163.92 167.19 186.61 198.72 222.39 254.03 280.06 284.39 329.98 346.20 357.23 376.84 385.06 444.63 451.88 474.87 491.85 540.02 575.37 587.66 597.93 646.35 660.75 695.49 720.68 750.83 784.60 827.02 850.09 864.56 905.18 928.07 966.45 1005.03 1051.26 1061.00 1072.14 1092.39 1154.20 1186.87 1240.92 1319.45 1333.12 1364.74 1423.01 1425.88 1441.64 1456.05 1500.61 1509.05 1514.71 1546.20 1550.01 1566.44 1576.87 1623.73 1658.25 1699.61 1716.03 1766.40 1810.76 1850.07 1873.79 1893.18 1908.44 1942.37 1969.48 2012.68 2043.07 2044.62 2050.34 2063.99 2078.92 2085.09 2110.24 2115.47 2150.08 2173.96 2190.94 2290.94 2299.43 2310.40 2357.74 2372.05 4383.41 4383.98 4396.60 4475.10 4497.34 4506.45 4549.32 4554.47 4567.26 4591.70 4617.83 4626.19 5142.46 0.261428 0.284966 0.285910 0.206068 -1649.573859 -1649.550321 -1649.549377 -1649.629219 178.819 85.761 168.041 0.000 0.000 0.000 0.889 2.981 43.553 0.889 2.981 35.268 177.042 79.799 89.220 1 0.593 1.986 6.801 2 0.593 1.984 6.047 3 0.594 1.983 5.693 4 0.594 1.982 5.419 5 0.595 1.980 5.058 6 0.600 1.962 3.857 7 0.604 1.949 3.445 8 0.605 1.945 3.344 9 0.607 1.938 3.201 10 0.608 1.936 3.163 11 0.612 1.924 2.951 12 0.614 1.915 2.830 13 0.620 1.898 2.615 14 0.628 1.871 2.364 15 0.635 1.847 2.183 16 0.637 1.843 2.155 17 0.652 1.796 1.884 18 0.658 1.778 1.798 19 0.662 1.766 1.743 20 0.669 1.743 1.649 21 0.673 1.733 1.611 22 0.698 1.657 1.368 23 0.702 1.647 1.341 24 0.713 1.615 1.260 25 0.721 1.592 1.203 26 0.746 1.523 1.058 27 0.766 1.470 0.963 28 0.773 1.452 0.932 29 0.779 1.436 0.907 30 0.808 1.363 0.798 31 0.817 1.340 0.768 32 0.840 1.287 0.701 33 0.856 1.248 0.656 34 0.877 1.202 0.606 35 0.900 1.150 0.554 36 0.931 1.086 0.495 37 0.948 1.051 0.466 38 0.959 1.030 0.448 0.164129e-94 -94.784815 -218.250102 0.290794e+26 25.463586 58.632074 0.943333e+10 9.974665 22.967515 0.100000e+01 0.000000 0.000000 0.270779e+09 8.432615 19.416814 0.113843e+08 7.056306 16.247744 water ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -12.5622 -3.4396 -6.7101 14.6514 -89.2215 -136.0595 -155.8965 23.1006 -4.5169 -6.5184 37.8377 -9.0003 -28.8373 23.1006 -4.5169 -6.5184 -420.2623 20.8340 -1.8853 -10.3732 -86.3457 -2.3599 -14.4962 -50.4357 -35.3947 10.7720 -5631.0362 -2311.0525 -1304.5820 528.2115 36.4493 21.2889 -97.2077 -52.7620 -29.5649 -1498.8482 -1315.4721 -683.0278 -115.6643 -107.1688 0.5264 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1649.8352871 2.215E-9 8.359E-6 0.2614279 0.2849662 -1649.5503209 -1649.5493767 -1649.6292186 23.9980162,-1.2314651,-22.766551,-20.4421427,-3.1261564,1.4562865 C01 [X(C14H13F3N2O4S1)] -4.8318072 0.9149967 3.0072681 3.0043982 -0.0183279 0.0658655 -0.0848697 2.5076088 0.3199155 0.0337723 0.4509595 3.0179757 -0.7964974 -0.0372627 0.3452692 0.0111859 -0.3777094 -0.0284399 0.3704019 -0.008809 -1.0761361 -0.7256503 -0.3188585 -0.1063631 -0.3120907 -1.0901805 -0.2573424 -0.1300109 -0.2607364 -0.4663899 -1.1016677 0.2372207 -0.2765451 0.3436579 -0.6962783 0.2804265 -0.3288079 0.2594203 -0.61746 -1.0973546 -0.205847 0.1646005 0.3675466 -2.2022724 0.6841396 -0.1302661 0.732256 -0.9081946 -1.7465174 0.1726301 -0.4051762 0.2838483 -1.0449277 0.0034901 -0.1744169 -0.077993 -1.0196958 -1.1533811 0.040133 0.5416439 -0.0094857 -0.9617843 -0.1380675 0.3764439 -0.1766294 -1.6604133 -1.8802125 -0.6585469 0.645218 -0.4890478 -1.1204799 0.4093905 0.6149948 0.4778115 -1.0100759 -0.7566253 0.0320593 0.1278397 0.8093023 -0.7908971 0.1671823 0.1129976 -0.0519477 -0.2706199 -1.4275301 0.9123643 -0.3025976 0.6888499 -0.4510385 0.1021456 -0.5714258 0.2697326 -0.3196806 -0.3192984 -0.0071679 -0.0291802 -0.0807532 -0.3682209 -0.0486356 -0.1299927 -0.0979991 -0.3909189 -0.1775328 -0.2718782 -0.1027449 0.106221 0.0455761 0.0207403 0.1886241 0.0681416 0.0987616 -1.8604242 0.9821265 -0.2112696 0.111959 -1.3172267 0.5416044 0.2752949 0.4098692 -0.5305133 2.2557764 -0.5469573 0.0377777 -0.9628805 2.7021658 -0.9085143 0.2538248 -0.8789219 0.8009974 1.8896747 -0.6584419 0.057051 -0.3169125 0.6810024 -0.2596515 -0.0519261 -0.2626614 0.3408853 -0.0445844 0.105022 0.1005944 -0.0138805 -0.0733587 -0.0427636 -0.0595729 -0.0717387 -0.093734 2.4178418 0.5612428 -0.8148049 0.2564779 1.5681966 -0.7005735 -0.8148913 -0.7194847 0.947264 -0.4649173 -0.1111828 -0.0469323 -0.0724645 -0.2197527 -0.0022611 0.2103313 0.045953 -0.1800508 -0.3798719 -0.0992705 -0.1051169 -0.1269788 -0.1129728 0.0311852 -0.1829832 0.0025554 -0.0655887 0.2135412 0.1290755 0.0608462 -0.0265238 -0.0127216 0.0807541 -0.1744878 0.0269226 0.0209481 0.070552 -0.0676036 0.0110192 -0.1608531 -0.1431665 0.1243168 0.0481924 0.0911954 -0.0447801 -0.261659 -0.0468336 -0.0342022 -0.0311705 -0.3817233 -0.0470541 -0.0423612 -0.1089274 -0.3749238 0.1769806 -0.1458415 0.1651405 -0.3673708 0.6116108 -0.2323428 0.2000931 -0.1547691 0.5005377 2.9090549 0.1786923 0.0349592 0.0723827 2.1870626 -0.0436815 0.02264 -0.0531267 2.1332191 0.1359903 0.0176403 0.0296279 0.0078886 0.171807 -0.0161366 0.0346421 -0.0220148 0.1492791 0.0792439 0.0141678 0.0629657 0.0161702 0.1212936 -0.0705994 0.0646461 -0.0793801 0.0727243 0.5887521 -0.1604987 0.045878 -0.0252409 0.2818839 0.0711879 0.0954585 0.0047148 0.40272 0.0965903 -0.0468956 -0.0405441 -0.0537957 0.1194257 -0.0718076 -0.0244453 -0.0634484 0.1042735 -0.1073425 0.0275054 0.0475189 0.0786243 0.060811 0.018636 0.0255082 0.0383552 0.1071155 0.0155114 -0.0531241 -0.0353891 -0.0335289 0.1145083 0.0283923 -0.0347798 0.0583639 -0.0206519 0.0617634 -0.0363861 0.0712245 -0.0184497 -0.0044218 -0.047494 0.0542521 -0.0565504 0.0552288 0.0276982 -0.0192337 -0.0163152 0.0232894 0.0634159 0.0547228 -0.0231377 0.035269 0.1266591 0.1298195 0.0190991 0.0297798 -0.0141631 0.0997974 0.0566899 0.0264835 0.0196874 0.1037123 0.1396306 -0.0124093 -0.047071 -0.0515879 0.0075567 -0.0644003 -0.017222 0.0414252 0.0868909 0.0213376 -0.0843453 0.0035169 -0.0311003 0.0478042 0.0526183 -0.0438894 0.0632496 0.0875387 0.0036728 0.1261031 0.024533 0.0950308 0.0312897 0.0132329 0.0698653 -0.0153813 0.0122403 0.0632367 0.0518306 -0.0986169 0.010714 -0.0536834 -0.0810054 -0.1438501 0.0646373 -0.1191437 354.6401783|-0.160283|303.9538723|-9.7494722|-1.9199356|265.096336 0.000003119 -0.000009822 -0.000000811 -0.000003670 -0.000004046 0.000014172 -0.000007027 -0.000012698 0.000002290 0.000007271 -0.000017494 0.000021734 -0.000005693 0.000000021 0.000002870 0.000008963 -0.000002854 0.000001945 -0.000000909 -0.000003706 0.000016419 0.000012162 -0.000000543 -0.000009912 0.000021625 0.000000861 -0.000012397 -0.000021961 0.000000675 -0.000021654 0.000003206 -0.000005247 -0.000011103 -0.000001607 0.000001876 0.000008535 -0.000008075 -0.000011523 -0.000009732 0.000002503 0.000003533 0.000005459 0.000012730 -0.000003111 0.000007982 0.000003110 0.000001876 0.000010351 -0.000017254 0.000015471 0.000000844 -0.000014206 -0.000001954 0.000007984 -0.000010337 -0.000000274 0.000001259 0.000007965 0.000002878 0.000000563 -0.000002286 0.000002173 -0.000007732 0.000000571 0.000007685 0.000006527 0.000003361 0.000000317 -0.000009973 0.000008868 0.000028879 -0.000007290 0.000002118 -0.000004913 0.000006209 -0.000003189 0.000002950 0.000000590 0.000001970 0.000005380 -0.000002798 -0.000003364 0.000002797 0.000003336 -0.000004327 0.000004927 -0.000006593 -0.000004123 0.000005370 -0.000003277 -0.000001976 0.000002817 -0.000004746 0.000001742 -0.000003276 0.000006997 -0.000001073 -0.000001038 0.000007648 -0.000000735 -0.000003707 0.000007699 0.000004764 -0.000001312 -0.000009684 0.000001226 -0.000000127 -0.000012312 0.000004539 -0.000002839 -0.000011400 349.2210095999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;2;3;4;9;10;5;6;7;8;1;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nS0F0F0F0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0968,-1.9719,-1.5854;4.7184,.4441,-.8757;4.5695,1.7547,.854;4.9651,-.3633,1.1253;-1.6816,-1.7532,1.4023;-1.2813,-1.5097,-1.8573;1.0361,-2.0418,-2.7254;-1.1635,2.0561,-.681;-3.4117,2.2186,-.154;-4.3465,1.3612,.3918;.8218,-.8774,-.3427;.0406,-.3171,.6735;-2.3956,.3455,.5909;-1.4187,-.6527,.9005;-3.7677,.2707,.8859;2.1794,-.5995,-.4568;-2.177,1.5852,-.1364;2.7693,.2554,.4691;.6558,.5435,1.5841;2.0138,.8239,1.4929;-4.546,-.7553,1.6216;.0308,-3.5823,-.8062;-3.8343,3.2355,-1.1046;4.2444,.5268,.3884;2.7614,-1.0323,-1.2592;.0623,.9992,2.3673;-5.2893,1.6908,.5698;2.4765,1.4905,2.2094;-5.585,-.4443,1.7383;-4.1024,-.925,2.605;-4.5109,-1.7036,1.0805;1.0484,-3.8651,-.5372;-.6105,-3.5043,.0701;-.3851,-4.2657,-1.5484;-2.9767,3.8751,-1.3014;-4.6323,3.8334,-.6644;-4.178,2.7808,-2.0371; Gaussian 16 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C14H13F3N2O4S)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 349.2210095999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;2;3;4;9;10;5;6;7;8;1;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nS0F0F0F0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0968,-1.9719,-1.5854;4.7184,.4441,-.8757;4.5695,1.7547,.854;4.9651,-.3633,1.1253;-1.6816,-1.7532,1.4023;-1.2813,-1.5097,-1.8573;1.0361,-2.0418,-2.7254;-1.1635,2.0561,-.681;-3.4117,2.2186,-.154;-4.3465,1.3612,.3918;.8218,-.8774,-.3427;.0406,-.3171,.6735;-2.3956,.3455,.5909;-1.4187,-.6527,.9005;-3.7677,.2707,.8859;2.1794,-.5995,-.4568;-2.177,1.5852,-.1364;2.7693,.2554,.4691;.6558,.5435,1.5841;2.0138,.8239,1.4929;-4.546,-.7553,1.6216;.0308,-3.5823,-.8062;-3.8343,3.2355,-1.1046;4.2444,.5268,.3884;2.7614,-1.0323,-1.2592;.0623,.9992,2.3673;-5.2893,1.6908,.5698;2.4765,1.4905,2.2094;-5.585,-.4443,1.7383;-4.1024,-.925,2.605;-4.5109,-1.7036,1.0805;1.0484,-3.8651,-.5372;-.6105,-3.5043,.0701;-.3851,-4.2657,-1.5484;-2.9767,3.8751,-1.3014;-4.6323,3.8334,-.6644;-4.178,2.7808,-2.0371; oldchk=/home/apulgar/almacen/pesticidas/27_herbicides/pyrasulfotole/gaussian/wa #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction pyrasulfotole CONF6 water Redundant internal coordinates found in file. (old form). 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 32 19 19 19 16 16 16 16 14 14 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 31.9720718 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 1 1 0 0 0 0 2 2 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 13.6000000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 638 A 614 A 614 982 638 93 93 2378.5555523280 37 37 37 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0438748022 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.263054 0.000000 6.312115 2.175290 0.000000 5.799632 2.171856 2.171672 0.000000 3.483834 7.139907 7.189068 6.796120 0.000000 1.478763 6.385712 7.227652 7.016247 3.293158 0.000000 1.478788 4.812505 6.301597 5.751730 4.950509 2.531233 0.000000 4.316356 6.101952 5.942574 6.831994 4.372642 3.756643 5.080423 0.000000 5.649618 8.352772 8.057951 8.858528 4.603360 4.619473 6.674254 2.314836 0.000000 5.895877 9.198959 8.936633 9.498296 4.221650 4.763994 7.090108 3.430075 1.380942 0.000000 1.807678 4.148934 4.733389 4.425601 3.174861 2.667756 2.660590 3.558325 5.248217 5.680030 0.000000 2.800755 4.986143 4.983540 4.945394 2.357924 3.094318 3.939343 2.986056 4.362640 4.705571 1.398985 0.000000 4.039610 7.264297 7.111070 7.414000 2.360663 3.267579 5.336071 2.462147 2.257440 2.208479 3.566387 2.526006 0.000000 3.196312 6.482385 6.454088 6.394235 1.237862 2.891142 4.593744 3.147008 3.650799 3.589793 2.572145 1.514430 1.430559 0.000000 5.105882 8.668715 8.468231 8.758971 2.952008 4.108110 6.439319 3.524845 2.236645 1.329818 4.887842 3.859154 1.405387 2.523982 0.000000 2.737632 2.776865 3.601744 3.212271 4.437921 3.842745 2.921336 4.275239 6.268480 6.866736 1.390423 2.435557 4.787627 3.845916 6.158526 0.000000 4.463464 7.028225 6.820905 7.509870 3.709209 3.652674 5.493831 1.243215 1.387786 2.244080 3.885899 3.031871 1.453847 2.580346 2.302852 4.884057 0.000000 4.040271 2.375524 2.374173 2.373825 4.971561 4.993481 4.299495 4.475716 6.515132 7.201618 2.394759 2.795601 5.167104 4.306923 6.550224 1.391371 5.157595 0.000000 4.084757 4.750258 4.161303 4.427435 3.282070 4.450989 5.039842 3.275453 4.729895 5.207083 2.399841 1.395804 3.215098 2.490327 4.486557 2.791542 3.474217 2.406841 0.000000 4.578960 3.615182 2.793943 3.202272 4.506210 5.246614 5.192482 4.042212 5.838977 6.477240 2.772125 2.422123 4.526047 3.783230 5.839479 2.419600 4.560376 1.393605 1.389579 0.000000 5.772362 9.669731 9.485791 9.532024 3.041116 4.830115 7.191045 4.964566 3.644631 2.455914 5.717245 4.703956 2.626403 3.211010 1.483104 7.040925 3.765660 7.474131 5.361624 6.748375 0.000000 1.790247 6.179765 7.199915 6.199929 3.340005 2.668792 2.658389 5.764884 6.776929 6.710766 2.856012 3.584885 4.823588 3.687350 5.668953 3.692647 5.659179 4.883984 4.808986 5.350901 5.901999 0.000000 6.542225 8.999593 8.755081 9.764849 5.983824 5.440630 7.361849 2.950119 1.454738 2.452525 6.259045 5.549478 3.646491 4.997328 3.571678 7.161767 2.531284 7.413767 5.885304 6.838316 4.885204 7.842850 0.000000 5.228938 1.352589 1.352888 1.361858 6.429974 6.302695 5.156208 5.720871 7.859575 8.631370 3.770983 4.297165 6.645581 5.807211 8.031582 2.499380 6.529215 1.502051 3.782564 2.506767 8.968565 6.005449 8.650511 0.000000 2.844212 2.481233 3.937289 3.315074 5.229211 4.114554 2.479015 5.027759 7.063851 7.679723 2.150828 3.413258 5.649487 4.720362 6.994895 1.081712 5.700955 2.155309 3.873152 3.402745 7.859667 3.763462 7.857586 2.710097 0.000000 4.944884 5.701286 4.814094 5.237947 3.398278 5.093786 6.010917 3.451310 4.462341 4.844686 3.382709 2.145173 3.102235 2.659567 4.170560 3.874673 3.409703 3.388839 1.083207 2.145612 4.986983 5.573319 5.677851 4.650739 4.956219 0.000000 6.860752 10.188119 9.863036 10.472800 5.056664 5.674315 8.049920 4.326636 2.080310 1.014467 6.691361 5.696457 3.191203 4.536845 2.105269 7.879128 3.193105 8.186011 6.139170 7.412038 2.764471 7.615976 2.703108 9.606206 8.693404 5.687550 0.000000 5.661372 3.954596 2.507446 3.287025 5.335101 6.297621 6.237279 4.682306 6.386475 7.062161 3.854626 3.399977 5.260026 4.634507 6.498395 3.400644 5.212190 2.154009 2.145360 1.082506 7.396214 6.388107 7.338489 2.714804 4.298482 2.468770 7.939499 0.000000 6.757503 10.666934 10.427440 10.568207 4.130727 5.708392 8.143490 5.626267 3.923663 2.570325 6.750299 5.726911 3.480329 4.254897 2.130881 8.070271 4.387225 8.479107 6.320452 7.707827 1.090889 6.918102 4.968726 9.969122 8.887921 5.862708 2.451848 8.303841 0.000000 6.023967 9.581036 9.243813 9.204553 2.827092 5.311516 7.487600 5.321800 4.239239 3.191248 5.739282 4.611324 2.929763 3.190911 2.120562 6.995811 4.186047 7.292157 5.083275 6.457795 1.091997 5.981728 5.580547 8.757294 7.877564 4.593871 3.520365 7.019492 1.783346 0.000000 5.330054 9.675690 9.719250 9.570360 2.847916 4.370171 6.735587 5.333219 4.256272 3.145491 5.580861 4.775333 2.985427 3.270883 2.118485 6.952860 4.212345 7.563881 5.656689 7.009241 1.092425 5.264634 5.443100 9.061381 7.668876 5.465771 3.519802 7.765317 1.781161 1.759839 0.000000 2.363996 5.670320 6.776117 5.510638 3.959128 3.566245 2.848282 6.322486 7.553162 7.568464 3.002557 3.882021 5.555403 4.298011 6.505666 3.456879 6.345820 4.577422 4.908143 5.199984 6.754857 1.089792 8.635981 5.509974 3.388275 5.750630 8.500562 6.185915 7.802712 6.711779 6.180144 0.000000 2.364212 6.699358 7.423182 6.485833 2.447123 2.853744 3.558839 5.638146 6.375656 6.142846 3.020376 3.308567 4.275382 3.078088 4.988362 4.061933 5.329166 5.071252 4.503403 5.257786 5.045045 1.088740 7.562941 6.318295 4.387236 5.100109 7.009326 6.249312 6.073978 5.027114 4.413224 1.802995 0.000000 2.344173 6.977108 8.158692 7.141549 4.086550 2.914475 2.889794 6.428312 7.290399 7.149697 3.793490 4.550774 5.466376 4.485406 6.159982 4.605376 6.279905 5.870312 5.833024 6.395900 6.299550 1.091272 8.268055 6.939096 4.520946 6.576566 8.001085 7.445997 7.241871 6.498344 5.522403 1.799385 1.802787 0.000000 6.611694 8.436149 8.129375 9.323381 6.376990 5.672698 7.289753 2.642231 2.061497 3.326159 6.159120 5.529807 4.046862 5.270358 4.289757 6.879044 2.690831 7.018065 5.711478 6.482532 5.696242 8.056300 1.087761 8.137065 7.550614 5.564655 3.690582 6.910109 5.890699 6.290293 6.256948 8.757646 7.869992 8.546932 0.000000 7.544127 9.948307 9.555085 10.626654 6.647462 6.418771 8.420009 3.897650 2.087591 2.703572 7.214100 6.391593 4.329499 5.735973 3.980493 8.129787 3.370727 8.298828 6.621468 7.608030 5.127323 8.761163 1.090054 9.530953 8.871153 6.266032 2.558414 8.017705 4.997925 5.797578 5.806723 9.568350 8.399840 9.187768 1.774404 0.000000 6.408168 9.271148 9.269766 10.172565 6.214389 5.179799 7.135589 3.383924 2.109314 2.818413 6.422686 5.894059 4.001763 5.294480 3.874667 7.371531 3.007642 7.805264 6.440796 7.391071 5.101517 7.727705 1.092929 9.049855 7.956129 6.368056 3.036312 7.998711 5.160889 5.940304 5.471745 8.586684 7.527927 8.017245 1.783814 1.788559 0.000000 C14H13F3N2O4S 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 0 349.2210095999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;2;3;4;9;10;5;6;7;8;1;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nS0F0F0F0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3605,2.2884,.8271;4.6876,-.6977,1.07;4.3761,-2.4875,-.1265;4.9919,-.6358,-1.0796;-1.4715,1.2728,-1.9566;-1.0552,2.0913,1.2059;1.3174,2.6359,1.8998;-1.3349,-1.654,1.2892;-3.5946,-1.7457,.7951;-4.4398,-1.0266,-.0267;.9476,.7719,.0376;.0972,-.0102,-.7512;-2.3944,-.3469,-.5083;-1.3208,.3819,-1.1105;-3.7545,-.2311,-.8428;2.2692,.4069,.2689;-2.2996,-1.2882,.5956;2.7517,-.7652,-.305;.6046,-1.1851,-1.3083;1.926,-1.5601,-1.0977;-4.4287,.5661,-1.8962;.4564,3.5435,-.4458;-4.1103,-2.3363,2.0205;4.1904,-1.1475,-.1047;2.905,1.0191,.8942;-.0448,-1.8111,-1.9081;-5.4147,-1.2957,-.1061;2.3051,-2.4725,-1.5401;-5.4966,.3451,-1.9263;-3.983,.3499,-2.8693;-4.2852,1.6314,-1.7016;1.4945,3.6116,-.7703;-.2014,3.2453,-1.2605;.1259,4.4753,.0162;-3.3234,-2.9599,2.4389;-4.9736,-2.9594,1.7867;-4.3908,-1.5627,2.7398; 0.3453019 0.1393571 0.1207805 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. One-electron integral symmetry used in STVInt NBasis= 614 RedAO= T EigKep= 1.61D-06 NBF= 614 NBsUse= 610 1.00D-06 EigRej= 9.82D-07 NBFU= 610 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 632 632 632 632 632 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1649.83528706277 -1649.83528706 1 1.644701506974e+03 -8.642228663971e+03 2.969165392178e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323794799 LenY= 11323387117 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. PT304.900S 2023-04-25T23:39:27.000 -89.06930 -24.72622 -24.72596 -24.72195 -19.13546 -19.13530 -19.12396 -19.10037 -14.41320 -14.39800 -10.44361 -10.28615 -10.28428 -10.25811 -10.23592 -10.22530 -10.22307 -10.21704 -10.20944 -10.20854 -10.20635 -10.20332 -10.18666 -10.18030 -8.13379 -6.09670 -6.09556 -6.09440 -1.33025 -1.24435 -1.23917 -1.12705 -1.09348 -1.05493 -1.02729 -1.02241 -0.90656 -0.88848 -0.82945 -0.81747 -0.80259 -0.77497 -0.75980 -0.73921 -0.70849 -0.68247 -0.66914 -0.65066 -0.62671 -0.60910 -0.60525 -0.60222 -0.58068 -0.57639 -0.55984 -0.51794 -0.51330 -0.50750 -0.50026 -0.49880 -0.48794 -0.48732 -0.48605 -0.48082 -0.46636 -0.46466 -0.45314 -0.45048 -0.44492 -0.44430 -0.44093 -0.43697 -0.43522 -0.42977 -0.42819 -0.41074 -0.40675 -0.40649 -0.40252 -0.39995 -0.39102 -0.38644 -0.37442 -0.35852 -0.34496 -0.32661 -0.31785 -0.30301 -0.29310 -0.28153 -0.27648 -0.27178 -0.24067 -0.07191 -0.05926 -0.04745 -0.01167 0.00038 0.01152 0.01731 0.02214 0.02925 0.03109 0.03412 0.03851 0.04114 0.04581 0.04794 0.05055 0.05314 0.05405 0.05860 0.06144 0.06782 0.07200 0.07486 0.07853 0.07954 0.08233 0.08685 0.08864 0.09074 0.09560 0.10118 0.10269 0.10777 0.11005 0.11576 0.11807 0.12248 0.12480 0.12542 0.13406 0.13422 0.13651 0.14014 0.14347 0.14691 0.15306 0.15406 0.16125 0.16251 0.16371 0.16890 0.17011 0.17677 0.17911 0.18107 0.18279 0.18579 0.18793 0.19127 0.19455 0.19916 0.19955 0.20236 0.20463 0.20965 0.21137 0.21757 0.22265 0.22420 0.22863 0.23235 0.23472 0.23606 0.24209 0.24378 0.24751 0.25025 0.25089 0.25514 0.25998 0.26507 0.26626 0.26850 0.27471 0.27586 0.28009 0.28249 0.28685 0.28818 0.29336 0.29934 0.30119 0.30408 0.30500 0.31062 0.31416 0.31797 0.32292 0.32506 0.33170 0.33483 0.33650 0.33947 0.34482 0.34879 0.35184 0.35557 0.35743 0.36067 0.36660 0.36848 0.37222 0.37571 0.37890 0.37988 0.38731 0.39453 0.39529 0.40258 0.40631 0.40826 0.41647 0.41994 0.42318 0.42773 0.42973 0.43546 0.44428 0.45078 0.45509 0.46025 0.46525 0.46953 0.47909 0.48192 0.48881 0.49577 0.50034 0.50709 0.51603 0.52407 0.52750 0.53601 0.54735 0.54911 0.55356 0.56284 0.56890 0.57909 0.58635 0.58819 0.60093 0.61373 0.61701 0.62236 0.62737 0.63816 0.64227 0.65014 0.65903 0.66243 0.66532 0.67387 0.67806 0.68307 0.68962 0.69433 0.69782 0.70082 0.70678 0.71154 0.71469 0.71717 0.72188 0.73664 0.74733 0.75220 0.75588 0.75783 0.76750 0.76823 0.78002 0.78278 0.79265 0.80392 0.81123 0.82269 0.83365 0.83732 0.84006 0.86419 0.87000 0.87585 0.88024 0.88679 0.89399 0.90781 0.91169 0.92488 0.92903 0.93437 0.94818 0.95704 0.96150 0.97116 0.98157 0.98758 1.00574 1.01360 1.02480 1.03919 1.04582 1.05192 1.05481 1.06388 1.06855 1.07390 1.08069 1.08830 1.09512 1.10977 1.11613 1.13308 1.14059 1.14882 1.16327 1.17126 1.18201 1.19088 1.20125 1.20757 1.21938 1.22199 1.23566 1.24534 1.25947 1.27113 1.28563 1.29326 1.29882 1.30761 1.32071 1.33882 1.34210 1.36882 1.37512 1.38109 1.39617 1.40347 1.41138 1.42034 1.42594 1.43326 1.44086 1.44282 1.45341 1.45852 1.46817 1.46927 1.47547 1.48214 1.49967 1.50429 1.50885 1.51562 1.51820 1.52343 1.53063 1.54834 1.55273 1.55843 1.56168 1.56506 1.57116 1.58140 1.58610 1.59371 1.59836 1.60406 1.61863 1.63863 1.64633 1.65354 1.67086 1.67945 1.68605 1.69317 1.70013 1.70579 1.72072 1.72401 1.74461 1.74670 1.75673 1.76327 1.76778 1.78229 1.78799 1.80014 1.80723 1.81449 1.82005 1.84232 1.84717 1.86601 1.87349 1.89388 1.90899 1.92322 1.93041 1.93805 1.94825 1.95225 1.96780 1.97229 1.98237 1.98955 1.99936 2.00312 2.01072 2.02537 2.03235 2.04256 2.05136 2.06936 2.07443 2.09335 2.10500 2.12472 2.12699 2.13769 2.14500 2.16707 2.17601 2.18339 2.20208 2.21173 2.22345 2.24861 2.26115 2.28076 2.29847 2.33128 2.36915 2.37474 2.39109 2.40578 2.43955 2.45791 2.47092 2.47787 2.48710 2.49831 2.52169 2.52576 2.52740 2.54030 2.56744 2.57289 2.57896 2.59279 2.60137 2.60535 2.61543 2.63432 2.64839 2.65855 2.67473 2.69318 2.70199 2.71363 2.72417 2.73965 2.77208 2.77964 2.78164 2.79955 2.80700 2.82034 2.82606 2.83397 2.84654 2.85360 2.85524 2.86470 2.87738 2.89340 2.89980 2.90713 2.91560 2.92041 2.93422 2.93721 2.94777 2.95366 2.95498 2.96410 2.97625 2.99176 2.99729 3.01487 3.02723 3.03249 3.04329 3.06583 3.08399 3.09566 3.13422 3.16084 3.18282 3.20224 3.20866 3.25233 3.30896 3.33261 3.33940 3.35389 3.36742 3.39373 3.41884 3.44767 3.47333 3.48634 3.51860 3.53706 3.56600 3.57147 3.60491 3.62894 3.65331 3.70698 3.73866 3.74086 3.74647 3.75309 3.75818 3.75953 3.76590 3.77110 3.78279 3.79304 3.80437 3.81213 3.84636 3.86117 3.88309 3.91019 3.91698 3.93156 3.95509 3.99238 4.01604 4.08261 4.10449 4.15190 4.16106 4.18850 4.22541 4.26291 4.30510 4.46789 4.69399 4.83651 4.85272 4.90201 4.92575 5.02111 5.03648 5.04278 5.08213 5.09732 5.11960 5.14758 5.19827 5.26953 5.28840 5.30018 5.40751 5.76251 5.84993 6.32433 6.33812 6.36458 6.37345 6.38873 6.40256 6.46080 6.72145 6.73069 8.18358 17.34931 17.43453 17.52916 23.47762 23.60582 23.74329 23.86496 23.91562 23.92017 23.93019 23.93578 23.95742 23.97623 24.03359 24.06993 24.08543 24.16456 35.49340 35.57636 49.87634 49.92414 50.02083 50.05542 66.74805 66.75425 66.80929 189.30800 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 S F F F O O O O N N 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 0.620175 -0.128932 -0.124058 -0.086109 -0.347703 -0.254551 -0.249961 -0.502402 0.100972 -0.233168 -0.139226 0.799440 0.658602 -0.755096 0.231994 -0.302574 -0.179576 -0.945058 -0.204033 -0.464151 -0.762814 -0.640193 -0.295620 1.272107 0.205207 0.182141 0.421738 0.192322 0.182303 0.202807 0.208449 0.248392 0.254979 0.265127 0.191991 0.188007 0.188475 -0.00000 -12.5622 -3.4396 -6.7101 14.6514 -89.2215 -136.0595 -155.8965 23.1006 -4.5169 -6.5184 37.8377 -9.0003 -28.8373 23.1006 -4.5169 -6.5184 -420.2623 20.8340 -1.8853 -10.3732 -86.3457 -2.3599 -14.4962 -50.4357 -35.3947 10.7720 -5631.0362 -2311.0525 -1304.5820 528.2115 36.4493 21.2889 -97.2077 -52.7620 -29.5650 -1498.8481 -1315.4721 -683.0278 -115.6643 -107.1688 0.5264 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GALAPAGAR APULGAR 2023-04-25T00:00:00.000 0 Wavefunction pyrasulfotole CONF6 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1649.8352871 RMSD=3.785e-09 Dipole=-4.8318071,0.9149966,3.0072681 Quadrupole=23.9980166,-1.2314654,-22.7665513,-20.442143,-3.1261568,1.4562866 PG=C01 [X(C14H13F3N2O4S1)] 0 0.0967695906 -1.9718548909 -1.5854004367 0 4.7183999043 0.4440565543 -0.8757207478 0 4.5694546968 1.7547066992 0.8539899055 0 4.9650538728 -0.3633176947 1.1253456342 0 -1.6816461042 -1.7532493898 1.4023324794 0 -1.2813346427 -1.5096528086 -1.8573150079 0 1.0360775795 -2.0417735675 -2.7254112173 0 -1.1635340502 2.0561228372 -0.6809916841 0 -3.4117290646 2.218586419 -0.154028088 0 -4.346538354 1.3611589632 0.3918194844 0 0.8218227696 -0.8774116269 -0.3427453607 0 0.0405601134 -0.317058715 0.6735188594 0 -2.3956139873 0.3454708591 0.5909431927 0 -1.4186718797 -0.6526639255 0.9004762388 0 -3.7676615109 0.2706559054 0.8859038077 0 2.1794026776 -0.5994687685 -0.4567621576 0 -2.1770410726 1.5851950285 -0.136368515 0 2.7692670503 0.255425122 0.469051513 0 0.6558320866 0.543519858 1.5840754535 0 2.0137772909 0.8238766161 1.4928845002 0 -4.545968414 -0.7552758902 1.6216353906 0 0.030840836 -3.5822880401 -0.8062060742 0 -3.8342688776 3.2354953514 -1.1046168238 0 4.2444052531 0.5267533459 0.3883948318 0 2.7614390759 -1.0323370503 -1.2592324016 0 0.0622704769 0.9991966671 2.367262039 0 -5.2892807422 1.6908426444 0.5698325067 0 2.4765056963 1.4904801222 2.2093628953 0 -5.5850497615 -0.44426252 1.7383375746 0 -4.1024193504 -0.9249950797 2.6049550635 0 -4.5108838978 -1.703611367 1.0805053137 0 1.048352305 -3.8650866402 -0.5372408063 0 -0.6104831986 -3.504329311 0.0701395786 0 -0.3851412967 -4.2656590115 -1.5483904166 0 -2.9767338644 3.8751437955 -1.3013577672 0 -4.6323461809 3.8334080241 -0.6644001619 0 -4.1779574599 2.7807510045 -2.0371294702 Gaussian 16 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C14H13F3N2O4S)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 349.2210095999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;2;3;4;9;10;5;6;7;8;1;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nS0F0F0F0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0968,-1.9719,-1.5854;4.7184,.4441,-.8757;4.5695,1.7547,.854;4.9651,-.3633,1.1253;-1.6816,-1.7532,1.4023;-1.2813,-1.5097,-1.8573;1.0361,-2.0418,-2.7254;-1.1635,2.0561,-.681;-3.4117,2.2186,-.154;-4.3465,1.3612,.3918;.8218,-.8774,-.3427;.0406,-.3171,.6735;-2.3956,.3455,.5909;-1.4187,-.6527,.9005;-3.7677,.2707,.8859;2.1794,-.5995,-.4568;-2.177,1.5852,-.1364;2.7693,.2554,.4691;.6558,.5435,1.5841;2.0138,.8239,1.4929;-4.546,-.7553,1.6216;.0308,-3.5823,-.8062;-3.8343,3.2355,-1.1046;4.2444,.5268,.3884;2.7614,-1.0323,-1.2592;.0623,.9992,2.3673;-5.2893,1.6908,.5698;2.4765,1.4905,2.2094;-5.585,-.4443,1.7383;-4.1024,-.925,2.605;-4.5109,-1.7036,1.0805;1.0484,-3.8651,-.5372;-.6105,-3.5043,.0701;-.3851,-4.2657,-1.5484;-2.9767,3.8751,-1.3014;-4.6323,3.8334,-.6644;-4.178,2.7808,-2.0371; oldchk=/home/apulgar/almacen/pesticidas/27_herbicides/pyrasulfotole/gaussian/wa #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum pyrasulfotole CONF6 water Redundant internal coordinates found in file. (old form). 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 32 19 19 19 16 16 16 16 14 14 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 31.9720718 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 1 1 0 0 0 0 2 2 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 13.6000000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 638 A 614 A 614 982 638 93 93 2378.5555523280 37 37 37 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0438748022 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.263054 0.000000 6.312115 2.175290 0.000000 5.799632 2.171856 2.171672 0.000000 3.483834 7.139907 7.189068 6.796120 0.000000 1.478763 6.385712 7.227652 7.016247 3.293158 0.000000 1.478788 4.812505 6.301597 5.751730 4.950509 2.531233 0.000000 4.316356 6.101952 5.942574 6.831994 4.372642 3.756643 5.080423 0.000000 5.649618 8.352772 8.057951 8.858528 4.603360 4.619473 6.674254 2.314836 0.000000 5.895877 9.198959 8.936633 9.498296 4.221650 4.763994 7.090108 3.430075 1.380942 0.000000 1.807678 4.148934 4.733389 4.425601 3.174861 2.667756 2.660590 3.558325 5.248217 5.680030 0.000000 2.800755 4.986143 4.983540 4.945394 2.357924 3.094318 3.939343 2.986056 4.362640 4.705571 1.398985 0.000000 4.039610 7.264297 7.111070 7.414000 2.360663 3.267579 5.336071 2.462147 2.257440 2.208479 3.566387 2.526006 0.000000 3.196312 6.482385 6.454088 6.394235 1.237862 2.891142 4.593744 3.147008 3.650799 3.589793 2.572145 1.514430 1.430559 0.000000 5.105882 8.668715 8.468231 8.758971 2.952008 4.108110 6.439319 3.524845 2.236645 1.329818 4.887842 3.859154 1.405387 2.523982 0.000000 2.737632 2.776865 3.601744 3.212271 4.437921 3.842745 2.921336 4.275239 6.268480 6.866736 1.390423 2.435557 4.787627 3.845916 6.158526 0.000000 4.463464 7.028225 6.820905 7.509870 3.709209 3.652674 5.493831 1.243215 1.387786 2.244080 3.885899 3.031871 1.453847 2.580346 2.302852 4.884057 0.000000 4.040271 2.375524 2.374173 2.373825 4.971561 4.993481 4.299495 4.475716 6.515132 7.201618 2.394759 2.795601 5.167104 4.306923 6.550224 1.391371 5.157595 0.000000 4.084757 4.750258 4.161303 4.427435 3.282070 4.450989 5.039842 3.275453 4.729895 5.207083 2.399841 1.395804 3.215098 2.490327 4.486557 2.791542 3.474217 2.406841 0.000000 4.578960 3.615182 2.793943 3.202272 4.506210 5.246614 5.192482 4.042212 5.838977 6.477240 2.772125 2.422123 4.526047 3.783230 5.839479 2.419600 4.560376 1.393605 1.389579 0.000000 5.772362 9.669731 9.485791 9.532024 3.041116 4.830115 7.191045 4.964566 3.644631 2.455914 5.717245 4.703956 2.626403 3.211010 1.483104 7.040925 3.765660 7.474131 5.361624 6.748375 0.000000 1.790247 6.179765 7.199915 6.199929 3.340005 2.668792 2.658389 5.764884 6.776929 6.710766 2.856012 3.584885 4.823588 3.687350 5.668953 3.692647 5.659179 4.883984 4.808986 5.350901 5.901999 0.000000 6.542225 8.999593 8.755081 9.764849 5.983824 5.440630 7.361849 2.950119 1.454738 2.452525 6.259045 5.549478 3.646491 4.997328 3.571678 7.161767 2.531284 7.413767 5.885304 6.838316 4.885204 7.842850 0.000000 5.228938 1.352589 1.352888 1.361858 6.429974 6.302695 5.156208 5.720871 7.859575 8.631370 3.770983 4.297165 6.645581 5.807211 8.031582 2.499380 6.529215 1.502051 3.782564 2.506767 8.968565 6.005449 8.650511 0.000000 2.844212 2.481233 3.937289 3.315074 5.229211 4.114554 2.479015 5.027759 7.063851 7.679723 2.150828 3.413258 5.649487 4.720362 6.994895 1.081712 5.700955 2.155309 3.873152 3.402745 7.859667 3.763462 7.857586 2.710097 0.000000 4.944884 5.701286 4.814094 5.237947 3.398278 5.093786 6.010917 3.451310 4.462341 4.844686 3.382709 2.145173 3.102235 2.659567 4.170560 3.874673 3.409703 3.388839 1.083207 2.145612 4.986983 5.573319 5.677851 4.650739 4.956219 0.000000 6.860752 10.188119 9.863036 10.472800 5.056664 5.674315 8.049920 4.326636 2.080310 1.014467 6.691361 5.696457 3.191203 4.536845 2.105269 7.879128 3.193105 8.186011 6.139170 7.412038 2.764471 7.615976 2.703108 9.606206 8.693404 5.687550 0.000000 5.661372 3.954596 2.507446 3.287025 5.335101 6.297621 6.237279 4.682306 6.386475 7.062161 3.854626 3.399977 5.260026 4.634507 6.498395 3.400644 5.212190 2.154009 2.145360 1.082506 7.396214 6.388107 7.338489 2.714804 4.298482 2.468770 7.939499 0.000000 6.757503 10.666934 10.427440 10.568207 4.130727 5.708392 8.143490 5.626267 3.923663 2.570325 6.750299 5.726911 3.480329 4.254897 2.130881 8.070271 4.387225 8.479107 6.320452 7.707827 1.090889 6.918102 4.968726 9.969122 8.887921 5.862708 2.451848 8.303841 0.000000 6.023967 9.581036 9.243813 9.204553 2.827092 5.311516 7.487600 5.321800 4.239239 3.191248 5.739282 4.611324 2.929763 3.190911 2.120562 6.995811 4.186047 7.292157 5.083275 6.457795 1.091997 5.981728 5.580547 8.757294 7.877564 4.593871 3.520365 7.019492 1.783346 0.000000 5.330054 9.675690 9.719250 9.570360 2.847916 4.370171 6.735587 5.333219 4.256272 3.145491 5.580861 4.775333 2.985427 3.270883 2.118485 6.952860 4.212345 7.563881 5.656689 7.009241 1.092425 5.264634 5.443100 9.061381 7.668876 5.465771 3.519802 7.765317 1.781161 1.759839 0.000000 2.363996 5.670320 6.776117 5.510638 3.959128 3.566245 2.848282 6.322486 7.553162 7.568464 3.002557 3.882021 5.555403 4.298011 6.505666 3.456879 6.345820 4.577422 4.908143 5.199984 6.754857 1.089792 8.635981 5.509974 3.388275 5.750630 8.500562 6.185915 7.802712 6.711779 6.180144 0.000000 2.364212 6.699358 7.423182 6.485833 2.447123 2.853744 3.558839 5.638146 6.375656 6.142846 3.020376 3.308567 4.275382 3.078088 4.988362 4.061933 5.329166 5.071252 4.503403 5.257786 5.045045 1.088740 7.562941 6.318295 4.387236 5.100109 7.009326 6.249312 6.073978 5.027114 4.413224 1.802995 0.000000 2.344173 6.977108 8.158692 7.141549 4.086550 2.914475 2.889794 6.428312 7.290399 7.149697 3.793490 4.550774 5.466376 4.485406 6.159982 4.605376 6.279905 5.870312 5.833024 6.395900 6.299550 1.091272 8.268055 6.939096 4.520946 6.576566 8.001085 7.445997 7.241871 6.498344 5.522403 1.799385 1.802787 0.000000 6.611694 8.436149 8.129375 9.323381 6.376990 5.672698 7.289753 2.642231 2.061497 3.326159 6.159120 5.529807 4.046862 5.270358 4.289757 6.879044 2.690831 7.018065 5.711478 6.482532 5.696242 8.056300 1.087761 8.137065 7.550614 5.564655 3.690582 6.910109 5.890699 6.290293 6.256948 8.757646 7.869992 8.546932 0.000000 7.544127 9.948307 9.555085 10.626654 6.647462 6.418771 8.420009 3.897650 2.087591 2.703572 7.214100 6.391593 4.329499 5.735973 3.980493 8.129787 3.370727 8.298828 6.621468 7.608030 5.127323 8.761163 1.090054 9.530953 8.871153 6.266032 2.558414 8.017705 4.997925 5.797578 5.806723 9.568350 8.399840 9.187768 1.774404 0.000000 6.408168 9.271148 9.269766 10.172565 6.214389 5.179799 7.135589 3.383924 2.109314 2.818413 6.422686 5.894059 4.001763 5.294480 3.874667 7.371531 3.007642 7.805264 6.440796 7.391071 5.101517 7.727705 1.092929 9.049855 7.956129 6.368056 3.036312 7.998711 5.160889 5.940304 5.471745 8.586684 7.527927 8.017245 1.783814 1.788559 0.000000 C14H13F3N2O4S 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 0 349.2210095999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;2;3;4;9;10;5;6;7;8;1;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nS0F0F0F0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3605,2.2884,.8271;4.6876,-.6977,1.07;4.3761,-2.4875,-.1265;4.9919,-.6358,-1.0796;-1.4715,1.2728,-1.9566;-1.0552,2.0913,1.2059;1.3174,2.6359,1.8998;-1.3349,-1.654,1.2892;-3.5946,-1.7457,.7951;-4.4398,-1.0266,-.0267;.9476,.7719,.0376;.0972,-.0102,-.7512;-2.3944,-.3469,-.5083;-1.3208,.3819,-1.1105;-3.7545,-.2311,-.8428;2.2692,.4069,.2689;-2.2996,-1.2882,.5956;2.7517,-.7652,-.305;.6046,-1.1851,-1.3083;1.926,-1.5601,-1.0977;-4.4287,.5661,-1.8962;.4564,3.5435,-.4458;-4.1103,-2.3363,2.0205;4.1904,-1.1475,-.1047;2.905,1.0191,.8942;-.0448,-1.8111,-1.9081;-5.4147,-1.2957,-.1061;2.3051,-2.4725,-1.5401;-5.4966,.3451,-1.9263;-3.983,.3499,-2.8693;-4.2852,1.6314,-1.7016;1.4945,3.6116,-.7703;-.2014,3.2453,-1.2605;.1259,4.4753,.0162;-3.3234,-2.9599,2.4389;-4.9736,-2.9594,1.7867;-4.3908,-1.5627,2.7398; 0.3453019 0.1393571 0.1207805 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. One-electron integral symmetry used in STVInt NBasis= 614 RedAO= T EigKep= 1.61D-06 NBF= 614 NBsUse= 610 1.00D-06 EigRej= 9.82D-07 NBFU= 610 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 632 632 632 632 632 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1649.83528706276 -1649.83528706282 -0.000000000059 -1649.83528706 2 1.644701507038e+03 -8.642228664100e+03 2.969165392244e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323794799 LenY= 11323387117 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. 1 Singlet-A 3.9404 314.65 0.0619 0.000 93 94 0.69859 -1649.69048091 2 Singlet-A 4.2067 294.73 0.0024 0.000 88 94 -0.12167 91 94 0.54392 91 95 0.27754 91 96 0.14246 92 94 0.17291 93 95 0.19995 3 Singlet-A 4.2749 290.03 0.0735 0.000 91 94 -0.21349 93 95 0.66304 4 Singlet-A 4.6001 269.53 0.0196 0.000 92 94 0.20068 93 96 0.66372 5 Singlet-A 4.7252 262.39 0.0160 0.000 90 94 0.26659 91 95 -0.13766 91 96 -0.12383 92 94 0.56895 93 96 -0.19406 6 Singlet-A 4.9203 251.99 0.0571 0.000 90 94 0.40233 91 94 -0.24307 91 95 0.45082 92 94 -0.11680 92 95 0.12397 7 Singlet-A 4.9611 249.91 0.0041 0.000 89 94 -0.25081 89 96 0.10394 90 94 0.26878 90 95 0.21030 91 94 0.13774 91 95 -0.29134 92 94 -0.20056 92 95 0.37844 8 Singlet-A 5.0455 245.73 0.1297 0.000 89 94 0.21935 90 94 0.40151 90 95 -0.18815 91 94 0.16680 91 95 -0.22480 92 94 -0.16800 92 95 -0.33136 9 Singlet-A 5.1974 238.55 0.0879 0.000 88 94 -0.13998 88 95 0.11527 89 94 0.42604 91 96 -0.28702 92 95 0.40467 10 Singlet-A 5.3470 231.87 0.0127 0.000 88 94 -0.20892 89 94 0.20402 90 95 0.42036 90 96 0.16608 91 95 -0.11399 91 96 0.21606 92 95 -0.15316 92 96 0.30470 93 97 0.12080 PT13693.400S 2023-04-26T00:08:03.000 -89.06930 -24.72622 -24.72596 -24.72195 -19.13546 -19.13530 -19.12396 -19.10037 -14.41320 -14.39800 -10.44361 -10.28615 -10.28428 -10.25811 -10.23592 -10.22530 -10.22307 -10.21704 -10.20944 -10.20854 -10.20635 -10.20332 -10.18666 -10.18030 -8.13379 -6.09670 -6.09556 -6.09440 -1.33025 -1.24435 -1.23917 -1.12705 -1.09348 -1.05493 -1.02729 -1.02241 -0.90656 -0.88848 -0.82945 -0.81747 -0.80259 -0.77497 -0.75980 -0.73921 -0.70849 -0.68247 -0.66914 -0.65066 -0.62671 -0.60910 -0.60525 -0.60222 -0.58068 -0.57639 -0.55984 -0.51794 -0.51330 -0.50750 -0.50026 -0.49880 -0.48794 -0.48732 -0.48605 -0.48082 -0.46636 -0.46466 -0.45314 -0.45048 -0.44492 -0.44430 -0.44093 -0.43697 -0.43522 -0.42977 -0.42819 -0.41074 -0.40675 -0.40649 -0.40252 -0.39995 -0.39102 -0.38644 -0.37442 -0.35852 -0.34496 -0.32661 -0.31785 -0.30301 -0.29310 -0.28153 -0.27648 -0.27178 -0.24067 -0.07191 -0.05926 -0.04745 -0.01167 0.00038 0.01152 0.01731 0.02214 0.02925 0.03109 0.03412 0.03851 0.04114 0.04581 0.04794 0.05055 0.05314 0.05405 0.05860 0.06144 0.06782 0.07200 0.07486 0.07853 0.07954 0.08233 0.08685 0.08864 0.09074 0.09560 0.10118 0.10269 0.10777 0.11005 0.11576 0.11807 0.12248 0.12480 0.12542 0.13406 0.13422 0.13651 0.14014 0.14347 0.14691 0.15306 0.15406 0.16125 0.16251 0.16371 0.16890 0.17011 0.17677 0.17911 0.18107 0.18279 0.18579 0.18793 0.19127 0.19455 0.19916 0.19955 0.20236 0.20463 0.20965 0.21137 0.21757 0.22265 0.22420 0.22863 0.23235 0.23472 0.23606 0.24209 0.24378 0.24751 0.25025 0.25089 0.25514 0.25998 0.26507 0.26626 0.26850 0.27471 0.27586 0.28009 0.28249 0.28685 0.28818 0.29336 0.29934 0.30119 0.30408 0.30500 0.31062 0.31416 0.31797 0.32292 0.32506 0.33170 0.33483 0.33650 0.33947 0.34482 0.34879 0.35184 0.35557 0.35743 0.36067 0.36660 0.36848 0.37222 0.37571 0.37890 0.37988 0.38731 0.39453 0.39529 0.40258 0.40631 0.40826 0.41647 0.41994 0.42318 0.42773 0.42973 0.43546 0.44428 0.45078 0.45509 0.46025 0.46525 0.46953 0.47909 0.48192 0.48881 0.49577 0.50034 0.50709 0.51603 0.52407 0.52750 0.53601 0.54735 0.54911 0.55356 0.56284 0.56890 0.57909 0.58635 0.58819 0.60093 0.61373 0.61701 0.62236 0.62737 0.63816 0.64227 0.65014 0.65903 0.66243 0.66532 0.67387 0.67806 0.68307 0.68962 0.69433 0.69782 0.70082 0.70678 0.71154 0.71469 0.71717 0.72188 0.73664 0.74733 0.75220 0.75588 0.75783 0.76750 0.76823 0.78002 0.78278 0.79265 0.80392 0.81123 0.82269 0.83365 0.83732 0.84006 0.86419 0.87000 0.87585 0.88024 0.88679 0.89399 0.90781 0.91169 0.92488 0.92903 0.93437 0.94818 0.95704 0.96150 0.97116 0.98157 0.98758 1.00574 1.01360 1.02480 1.03919 1.04582 1.05192 1.05481 1.06388 1.06855 1.07390 1.08069 1.08830 1.09512 1.10977 1.11613 1.13308 1.14059 1.14882 1.16327 1.17126 1.18201 1.19088 1.20125 1.20757 1.21938 1.22199 1.23566 1.24534 1.25947 1.27113 1.28563 1.29326 1.29882 1.30761 1.32071 1.33882 1.34210 1.36882 1.37512 1.38109 1.39617 1.40347 1.41138 1.42034 1.42594 1.43326 1.44086 1.44282 1.45341 1.45852 1.46817 1.46927 1.47547 1.48214 1.49967 1.50429 1.50885 1.51562 1.51820 1.52343 1.53063 1.54834 1.55273 1.55843 1.56168 1.56506 1.57116 1.58140 1.58610 1.59371 1.59836 1.60406 1.61863 1.63863 1.64633 1.65354 1.67086 1.67945 1.68605 1.69317 1.70013 1.70579 1.72072 1.72401 1.74461 1.74670 1.75673 1.76327 1.76778 1.78229 1.78799 1.80014 1.80723 1.81449 1.82005 1.84232 1.84717 1.86601 1.87349 1.89388 1.90899 1.92322 1.93041 1.93805 1.94825 1.95225 1.96780 1.97229 1.98237 1.98955 1.99936 2.00312 2.01072 2.02537 2.03235 2.04256 2.05136 2.06936 2.07443 2.09335 2.10500 2.12472 2.12699 2.13769 2.14500 2.16707 2.17601 2.18339 2.20208 2.21173 2.22345 2.24861 2.26115 2.28076 2.29847 2.33128 2.36915 2.37474 2.39109 2.40578 2.43955 2.45791 2.47092 2.47787 2.48710 2.49831 2.52169 2.52576 2.52740 2.54030 2.56744 2.57289 2.57896 2.59279 2.60137 2.60535 2.61543 2.63432 2.64839 2.65855 2.67473 2.69318 2.70199 2.71363 2.72417 2.73965 2.77208 2.77964 2.78164 2.79955 2.80700 2.82034 2.82606 2.83397 2.84654 2.85360 2.85524 2.86470 2.87738 2.89340 2.89980 2.90713 2.91560 2.92041 2.93422 2.93721 2.94777 2.95366 2.95498 2.96410 2.97625 2.99176 2.99729 3.01487 3.02723 3.03249 3.04329 3.06583 3.08399 3.09566 3.13422 3.16084 3.18282 3.20224 3.20866 3.25233 3.30896 3.33261 3.33940 3.35389 3.36742 3.39373 3.41884 3.44767 3.47333 3.48634 3.51860 3.53706 3.56600 3.57147 3.60491 3.62894 3.65331 3.70698 3.73866 3.74086 3.74647 3.75309 3.75818 3.75953 3.76590 3.77110 3.78279 3.79304 3.80437 3.81213 3.84636 3.86117 3.88309 3.91019 3.91698 3.93156 3.95509 3.99238 4.01604 4.08261 4.10449 4.15190 4.16106 4.18850 4.22541 4.26291 4.30510 4.46789 4.69399 4.83651 4.85272 4.90201 4.92575 5.02111 5.03648 5.04278 5.08213 5.09732 5.11960 5.14758 5.19827 5.26953 5.28840 5.30018 5.40751 5.76251 5.84993 6.32433 6.33812 6.36458 6.37345 6.38873 6.40256 6.46080 6.72145 6.73069 8.18358 17.34931 17.43453 17.52916 23.47762 23.60582 23.74329 23.86496 23.91562 23.92017 23.93019 23.93578 23.95742 23.97623 24.03359 24.06993 24.08543 24.16456 35.49340 35.57636 49.87634 49.92414 50.02083 50.05542 66.74805 66.75425 66.80929 189.30800 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 S F F F O O O O N N 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 0.620175 -0.128932 -0.124058 -0.086109 -0.347703 -0.254551 -0.249961 -0.502402 0.100972 -0.233168 -0.139226 0.799440 0.658602 -0.755096 0.231994 -0.302574 -0.179576 -0.945058 -0.204033 -0.464151 -0.762814 -0.640193 -0.295620 1.272107 0.205207 0.182141 0.421738 0.192322 0.182303 0.202807 0.208449 0.248392 0.254979 0.265127 0.191991 0.188007 0.188475 -0.00000 -12.5622 -3.4396 -6.7101 14.6514 -89.2215 -136.0595 -155.8965 23.1006 -4.5169 -6.5184 37.8377 -9.0003 -28.8373 23.1006 -4.5169 -6.5184 -420.2623 20.8340 -1.8853 -10.3732 -86.3457 -2.3599 -14.4962 -50.4357 -35.3947 10.7720 -5631.0362 -2311.0525 -1304.5820 528.2115 36.4493 21.2889 -97.2077 -52.7620 -29.5650 -1498.8481 -1315.4721 -683.0278 -115.6643 -107.1688 0.5264 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GALAPAGAR APULGAR 2023-04-26T00:00:00.000 0 Electronic spectrum pyrasulfotole CONF6 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1649.8352871 RMSD=4.751e-10 PG=C01[X(C14H13F3N2O4S1)] 0 0.0967695906 -1.9718548909 -1.5854004367 0 4.7183999043 0.4440565543 -0.8757207478 0 4.5694546968 1.7547066992 0.8539899055 0 4.9650538728 -0.3633176947 1.1253456342 0 -1.6816461042 -1.7532493898 1.4023324794 0 -1.2813346427 -1.5096528086 -1.8573150079 0 1.0360775795 -2.0417735675 -2.7254112173 0 -1.1635340502 2.0561228372 -0.6809916841 0 -3.4117290646 2.218586419 -0.154028088 0 -4.346538354 1.3611589632 0.3918194844 0 0.8218227696 -0.8774116269 -0.3427453607 0 0.0405601134 -0.317058715 0.6735188594 0 -2.3956139873 0.3454708591 0.5909431927 0 -1.4186718797 -0.6526639255 0.9004762388 0 -3.7676615109 0.2706559054 0.8859038077 0 2.1794026776 -0.5994687685 -0.4567621576 0 -2.1770410726 1.5851950285 -0.136368515 0 2.7692670503 0.255425122 0.469051513 0 0.6558320866 0.543519858 1.5840754535 0 2.0137772909 0.8238766161 1.4928845002 0 -4.545968414 -0.7552758902 1.6216353906 0 0.030840836 -3.5822880401 -0.8062060742 0 -3.8342688776 3.2354953514 -1.1046168238 0 4.2444052531 0.5267533459 0.3883948318 0 2.7614390759 -1.0323370503 -1.2592324016 0 0.0622704769 0.9991966671 2.367262039 0 -5.2892807422 1.6908426444 0.5698325067 0 2.4765056963 1.4904801222 2.2093628953 0 -5.5850497615 -0.44426252 1.7383375746 0 -4.1024193504 -0.9249950797 2.6049550635 0 -4.5108838978 -1.703611367 1.0805053137 0 1.048352305 -3.8650866402 -0.5372408063 0 -0.6104831986 -3.504329311 0.0701395786 0 -0.3851412967 -4.2656590115 -1.5483904166 0 -2.9767338644 3.8751437955 -1.3013577672 0 -4.6323461809 3.8334080241 -0.6644001619 0 -4.1779574599 2.7807510045 -2.0371294702 Gaussian 16 26-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C14H13F3N2O4S)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 349.2210095999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;2;3;4;9;10;5;6;7;8;1;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nS0F0F0F0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0968,-1.9719,-1.5854;4.7184,.4441,-.8757;4.5695,1.7547,.854;4.9651,-.3633,1.1253;-1.6816,-1.7532,1.4023;-1.2813,-1.5097,-1.8573;1.0361,-2.0418,-2.7254;-1.1635,2.0561,-.681;-3.4117,2.2186,-.154;-4.3465,1.3612,.3918;.8218,-.8774,-.3427;.0406,-.3171,.6735;-2.3956,.3455,.5909;-1.4187,-.6527,.9005;-3.7677,.2707,.8859;2.1794,-.5995,-.4568;-2.177,1.5852,-.1364;2.7693,.2554,.4691;.6558,.5435,1.5841;2.0138,.8239,1.4929;-4.546,-.7553,1.6216;.0308,-3.5823,-.8062;-3.8343,3.2355,-1.1046;4.2444,.5268,.3884;2.7614,-1.0323,-1.2592;.0623,.9992,2.3673;-5.2893,1.6908,.5698;2.4765,1.4905,2.2094;-5.585,-.4443,1.7383;-4.1024,-.925,2.605;-4.5109,-1.7036,1.0805;1.0484,-3.8651,-.5372;-.6105,-3.5043,.0701;-.3851,-4.2657,-1.5484;-2.9767,3.8751,-1.3014;-4.6323,3.8334,-.6644;-4.178,2.7808,-2.0371; oldchk=/home/apulgar/almacen/pesticidas/27_herbicides/pyrasulfotole/gaussian/wa #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point pyrasulfotole CONF6 water Redundant internal coordinates found in file. (old form). 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 32 19 19 19 16 16 16 16 14 14 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 31.9720718 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 1 1 0 0 0 0 2 2 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 13.6000000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1205 A 1061 A 1061 1549 1205 93 93 2378.5555523280 37 37 37 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0438748022 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.263054 0.000000 6.312115 2.175290 0.000000 5.799632 2.171856 2.171672 0.000000 3.483834 7.139907 7.189068 6.796120 0.000000 1.478763 6.385712 7.227652 7.016247 3.293158 0.000000 1.478788 4.812505 6.301597 5.751730 4.950509 2.531233 0.000000 4.316356 6.101952 5.942574 6.831994 4.372642 3.756643 5.080423 0.000000 5.649618 8.352772 8.057951 8.858528 4.603360 4.619473 6.674254 2.314836 0.000000 5.895877 9.198959 8.936633 9.498296 4.221650 4.763994 7.090108 3.430075 1.380942 0.000000 1.807678 4.148934 4.733389 4.425601 3.174861 2.667756 2.660590 3.558325 5.248217 5.680030 0.000000 2.800755 4.986143 4.983540 4.945394 2.357924 3.094318 3.939343 2.986056 4.362640 4.705571 1.398985 0.000000 4.039610 7.264297 7.111070 7.414000 2.360663 3.267579 5.336071 2.462147 2.257440 2.208479 3.566387 2.526006 0.000000 3.196312 6.482385 6.454088 6.394235 1.237862 2.891142 4.593744 3.147008 3.650799 3.589793 2.572145 1.514430 1.430559 0.000000 5.105882 8.668715 8.468231 8.758971 2.952008 4.108110 6.439319 3.524845 2.236645 1.329818 4.887842 3.859154 1.405387 2.523982 0.000000 2.737632 2.776865 3.601744 3.212271 4.437921 3.842745 2.921336 4.275239 6.268480 6.866736 1.390423 2.435557 4.787627 3.845916 6.158526 0.000000 4.463464 7.028225 6.820905 7.509870 3.709209 3.652674 5.493831 1.243215 1.387786 2.244080 3.885899 3.031871 1.453847 2.580346 2.302852 4.884057 0.000000 4.040271 2.375524 2.374173 2.373825 4.971561 4.993481 4.299495 4.475716 6.515132 7.201618 2.394759 2.795601 5.167104 4.306923 6.550224 1.391371 5.157595 0.000000 4.084757 4.750258 4.161303 4.427435 3.282070 4.450989 5.039842 3.275453 4.729895 5.207083 2.399841 1.395804 3.215098 2.490327 4.486557 2.791542 3.474217 2.406841 0.000000 4.578960 3.615182 2.793943 3.202272 4.506210 5.246614 5.192482 4.042212 5.838977 6.477240 2.772125 2.422123 4.526047 3.783230 5.839479 2.419600 4.560376 1.393605 1.389579 0.000000 5.772362 9.669731 9.485791 9.532024 3.041116 4.830115 7.191045 4.964566 3.644631 2.455914 5.717245 4.703956 2.626403 3.211010 1.483104 7.040925 3.765660 7.474131 5.361624 6.748375 0.000000 1.790247 6.179765 7.199915 6.199929 3.340005 2.668792 2.658389 5.764884 6.776929 6.710766 2.856012 3.584885 4.823588 3.687350 5.668953 3.692647 5.659179 4.883984 4.808986 5.350901 5.901999 0.000000 6.542225 8.999593 8.755081 9.764849 5.983824 5.440630 7.361849 2.950119 1.454738 2.452525 6.259045 5.549478 3.646491 4.997328 3.571678 7.161767 2.531284 7.413767 5.885304 6.838316 4.885204 7.842850 0.000000 5.228938 1.352589 1.352888 1.361858 6.429974 6.302695 5.156208 5.720871 7.859575 8.631370 3.770983 4.297165 6.645581 5.807211 8.031582 2.499380 6.529215 1.502051 3.782564 2.506767 8.968565 6.005449 8.650511 0.000000 2.844212 2.481233 3.937289 3.315074 5.229211 4.114554 2.479015 5.027759 7.063851 7.679723 2.150828 3.413258 5.649487 4.720362 6.994895 1.081712 5.700955 2.155309 3.873152 3.402745 7.859667 3.763462 7.857586 2.710097 0.000000 4.944884 5.701286 4.814094 5.237947 3.398278 5.093786 6.010917 3.451310 4.462341 4.844686 3.382709 2.145173 3.102235 2.659567 4.170560 3.874673 3.409703 3.388839 1.083207 2.145612 4.986983 5.573319 5.677851 4.650739 4.956219 0.000000 6.860752 10.188119 9.863036 10.472800 5.056664 5.674315 8.049920 4.326636 2.080310 1.014467 6.691361 5.696457 3.191203 4.536845 2.105269 7.879128 3.193105 8.186011 6.139170 7.412038 2.764471 7.615976 2.703108 9.606206 8.693404 5.687550 0.000000 5.661372 3.954596 2.507446 3.287025 5.335101 6.297621 6.237279 4.682306 6.386475 7.062161 3.854626 3.399977 5.260026 4.634507 6.498395 3.400644 5.212190 2.154009 2.145360 1.082506 7.396214 6.388107 7.338489 2.714804 4.298482 2.468770 7.939499 0.000000 6.757503 10.666934 10.427440 10.568207 4.130727 5.708392 8.143490 5.626267 3.923663 2.570325 6.750299 5.726911 3.480329 4.254897 2.130881 8.070271 4.387225 8.479107 6.320452 7.707827 1.090889 6.918102 4.968726 9.969122 8.887921 5.862708 2.451848 8.303841 0.000000 6.023967 9.581036 9.243813 9.204553 2.827092 5.311516 7.487600 5.321800 4.239239 3.191248 5.739282 4.611324 2.929763 3.190911 2.120562 6.995811 4.186047 7.292157 5.083275 6.457795 1.091997 5.981728 5.580547 8.757294 7.877564 4.593871 3.520365 7.019492 1.783346 0.000000 5.330054 9.675690 9.719250 9.570360 2.847916 4.370171 6.735587 5.333219 4.256272 3.145491 5.580861 4.775333 2.985427 3.270883 2.118485 6.952860 4.212345 7.563881 5.656689 7.009241 1.092425 5.264634 5.443100 9.061381 7.668876 5.465771 3.519802 7.765317 1.781161 1.759839 0.000000 2.363996 5.670320 6.776117 5.510638 3.959128 3.566245 2.848282 6.322486 7.553162 7.568464 3.002557 3.882021 5.555403 4.298011 6.505666 3.456879 6.345820 4.577422 4.908143 5.199984 6.754857 1.089792 8.635981 5.509974 3.388275 5.750630 8.500562 6.185915 7.802712 6.711779 6.180144 0.000000 2.364212 6.699358 7.423182 6.485833 2.447123 2.853744 3.558839 5.638146 6.375656 6.142846 3.020376 3.308567 4.275382 3.078088 4.988362 4.061933 5.329166 5.071252 4.503403 5.257786 5.045045 1.088740 7.562941 6.318295 4.387236 5.100109 7.009326 6.249312 6.073978 5.027114 4.413224 1.802995 0.000000 2.344173 6.977108 8.158692 7.141549 4.086550 2.914475 2.889794 6.428312 7.290399 7.149697 3.793490 4.550774 5.466376 4.485406 6.159982 4.605376 6.279905 5.870312 5.833024 6.395900 6.299550 1.091272 8.268055 6.939096 4.520946 6.576566 8.001085 7.445997 7.241871 6.498344 5.522403 1.799385 1.802787 0.000000 6.611694 8.436149 8.129375 9.323381 6.376990 5.672698 7.289753 2.642231 2.061497 3.326159 6.159120 5.529807 4.046862 5.270358 4.289757 6.879044 2.690831 7.018065 5.711478 6.482532 5.696242 8.056300 1.087761 8.137065 7.550614 5.564655 3.690582 6.910109 5.890699 6.290293 6.256948 8.757646 7.869992 8.546932 0.000000 7.544127 9.948307 9.555085 10.626654 6.647462 6.418771 8.420009 3.897650 2.087591 2.703572 7.214100 6.391593 4.329499 5.735973 3.980493 8.129787 3.370727 8.298828 6.621468 7.608030 5.127323 8.761163 1.090054 9.530953 8.871153 6.266032 2.558414 8.017705 4.997925 5.797578 5.806723 9.568350 8.399840 9.187768 1.774404 0.000000 6.408168 9.271148 9.269766 10.172565 6.214389 5.179799 7.135589 3.383924 2.109314 2.818413 6.422686 5.894059 4.001763 5.294480 3.874667 7.371531 3.007642 7.805264 6.440796 7.391071 5.101517 7.727705 1.092929 9.049855 7.956129 6.368056 3.036312 7.998711 5.160889 5.940304 5.471745 8.586684 7.527927 8.017245 1.783814 1.788559 0.000000 C14H13F3N2O4S 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 0 349.2210095999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;2;3;4;9;10;5;6;7;8;1;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nS0F0F0F0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3605,2.2884,.8271;4.6876,-.6977,1.07;4.3761,-2.4875,-.1265;4.9919,-.6358,-1.0796;-1.4715,1.2728,-1.9566;-1.0552,2.0913,1.2059;1.3174,2.6359,1.8998;-1.3349,-1.654,1.2892;-3.5946,-1.7457,.7951;-4.4398,-1.0266,-.0267;.9476,.7719,.0376;.0972,-.0102,-.7512;-2.3944,-.3469,-.5083;-1.3208,.3819,-1.1105;-3.7545,-.2311,-.8428;2.2692,.4069,.2689;-2.2996,-1.2882,.5956;2.7517,-.7652,-.305;.6046,-1.1851,-1.3083;1.926,-1.5601,-1.0977;-4.4287,.5661,-1.8962;.4564,3.5435,-.4458;-4.1103,-2.3363,2.0205;4.1904,-1.1475,-.1047;2.905,1.0191,.8942;-.0448,-1.8111,-1.9081;-5.4147,-1.2957,-.1061;2.3051,-2.4725,-1.5401;-5.4966,.3451,-1.9263;-3.983,.3499,-2.8693;-4.2852,1.6314,-1.7016;1.4945,3.6116,-.7703;-.2014,3.2453,-1.2605;.1259,4.4753,.0162;-3.3234,-2.9599,2.4389;-4.9736,-2.9594,1.7867;-4.3908,-1.5627,2.7398; 0.3453019 0.1393571 0.1207805 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. One-electron integral symmetry used in STVInt NBasis= 1061 RedAO= T EigKep= 1.34D-06 NBF= 1061 NBsUse= 1055 1.00D-06 EigRej= 9.66D-07 NBFU= 1055 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1193 1193 1193 1193 1193 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1649.83925938532 -1649.96120569450 -0.121946309175 -1649.95861748601 0.002588208487 -1649.96371202183 -0.005094535817 -1649.96382260959 -0.000110587769 -1649.96383621284 -0.000013603244 -1649.96383796095 -0.000001748110 -1649.96383817478 -0.000000213828 -1649.96383819838 -0.000000023608 -1649.96383820059 -0.000000002202 -1649.96383820032 0.000000000262 -1649.96383820036 -0.000000000037 -1649.96383820043 -0.000000000072 -1649.96383820 13 1.644142933710e+03 -8.642688674950e+03 2.970055425285e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11321696367 LenY= 11320243137 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. PT15362.300S 2023-04-26T00:40:06.000 -89.05099 -24.72381 -24.72357 -24.71973 -19.13363 -19.13351 -19.12201 -19.09883 -14.41125 -14.39647 -10.43812 -10.28292 -10.28073 -10.25584 -10.23145 -10.22211 -10.21957 -10.21370 -10.20676 -10.20663 -10.20148 -10.20060 -10.18426 -10.17871 -8.10963 -6.07224 -6.07221 -6.07137 -1.32395 -1.23939 -1.23447 -1.11270 -1.08960 -1.05044 -1.02339 -1.01200 -0.90248 -0.88575 -0.82550 -0.81349 -0.79814 -0.76972 -0.75814 -0.73583 -0.70564 -0.67797 -0.66533 -0.64712 -0.62224 -0.60527 -0.60157 -0.59929 -0.57747 -0.57190 -0.55743 -0.51261 -0.50855 -0.50570 -0.49697 -0.49264 -0.48539 -0.48433 -0.48364 -0.47680 -0.46395 -0.46210 -0.45119 -0.44867 -0.44244 -0.44232 -0.43966 -0.43473 -0.43315 -0.42771 -0.42669 -0.40909 -0.40536 -0.40452 -0.40067 -0.39851 -0.38906 -0.38368 -0.37338 -0.35735 -0.34420 -0.32612 -0.31670 -0.30117 -0.29148 -0.28037 -0.27489 -0.27062 -0.23979 -0.07066 -0.05868 -0.04595 -0.01082 -0.00019 0.01059 0.01651 0.02098 0.02832 0.03182 0.03393 0.03778 0.04052 0.04487 0.04746 0.04999 0.05229 0.05327 0.05747 0.06109 0.06849 0.07173 0.07378 0.07788 0.07872 0.08133 0.08567 0.08701 0.08961 0.09507 0.09934 0.10141 0.10629 0.10885 0.11426 0.11979 0.12095 0.12261 0.12432 0.13112 0.13219 0.13472 0.13802 0.14363 0.14611 0.15110 0.15167 0.15916 0.15987 0.16176 0.16587 0.16736 0.17343 0.17601 0.17831 0.17890 0.18335 0.18531 0.18900 0.19024 0.19575 0.19695 0.20040 0.20163 0.20296 0.20649 0.21443 0.21667 0.21800 0.22343 0.22670 0.22897 0.23002 0.23541 0.23760 0.24157 0.24282 0.24707 0.24864 0.25498 0.25645 0.26158 0.26637 0.26950 0.27070 0.27289 0.27532 0.27758 0.27876 0.28308 0.28608 0.29043 0.29222 0.29506 0.29634 0.30250 0.30570 0.31104 0.31280 0.31704 0.31854 0.32026 0.32434 0.32710 0.33011 0.33567 0.33717 0.34013 0.34265 0.34533 0.34826 0.35023 0.35315 0.35688 0.36140 0.36364 0.36736 0.36974 0.37321 0.37801 0.38043 0.38257 0.38292 0.38924 0.39165 0.39701 0.40032 0.40292 0.41012 0.41411 0.41581 0.42001 0.42524 0.42797 0.43286 0.43496 0.43992 0.44087 0.44943 0.45004 0.45228 0.45535 0.46041 0.46823 0.47279 0.47847 0.48288 0.48500 0.49254 0.49449 0.49914 0.50550 0.50834 0.51858 0.52139 0.52344 0.52708 0.53688 0.53824 0.53928 0.54429 0.55090 0.55485 0.56139 0.56234 0.56672 0.56782 0.57013 0.58086 0.58368 0.58746 0.58955 0.59604 0.59917 0.60206 0.60468 0.60836 0.61216 0.61717 0.62381 0.62628 0.62776 0.63603 0.64031 0.64326 0.64861 0.65186 0.65557 0.66404 0.66658 0.67163 0.67423 0.68508 0.68633 0.68762 0.69260 0.69699 0.70326 0.70479 0.70927 0.71270 0.71620 0.71943 0.72339 0.73290 0.73594 0.74026 0.74577 0.74653 0.74930 0.75381 0.75618 0.75943 0.76753 0.77009 0.77749 0.78034 0.78838 0.79325 0.80166 0.80728 0.81061 0.81947 0.82473 0.83130 0.83609 0.84096 0.84614 0.85001 0.85060 0.85790 0.86834 0.87162 0.87736 0.88265 0.88818 0.89430 0.90240 0.91025 0.91843 0.92602 0.93244 0.93366 0.93855 0.94196 0.95017 0.95921 0.96037 0.96643 0.97476 0.98137 0.98725 0.99147 1.00286 1.00789 1.01303 1.01326 1.01815 1.02808 1.03388 1.03472 1.04429 1.04814 1.05230 1.06174 1.06425 1.07154 1.07388 1.07612 1.08415 1.09482 1.09948 1.10071 1.10479 1.11104 1.11597 1.12371 1.13062 1.13436 1.13573 1.13803 1.14867 1.15299 1.15753 1.16112 1.16547 1.16712 1.16984 1.17225 1.18172 1.18736 1.18856 1.19861 1.20546 1.20758 1.21017 1.21250 1.22098 1.22124 1.22790 1.23377 1.23753 1.24213 1.24370 1.25113 1.25407 1.25817 1.26093 1.26665 1.27398 1.27750 1.27787 1.28381 1.29372 1.29823 1.30137 1.30795 1.31216 1.32189 1.32392 1.32533 1.33320 1.33421 1.34041 1.34308 1.34835 1.35133 1.35547 1.36962 1.37182 1.37591 1.37890 1.38307 1.38698 1.39582 1.39737 1.40443 1.40824 1.41679 1.41871 1.42082 1.42634 1.42779 1.43136 1.43927 1.44553 1.45164 1.45447 1.45818 1.46494 1.47555 1.47994 1.48111 1.48732 1.49398 1.49724 1.49875 1.50494 1.50799 1.51518 1.52022 1.52613 1.53460 1.54089 1.54596 1.54884 1.55824 1.56651 1.57027 1.58268 1.58653 1.59106 1.59656 1.60794 1.61365 1.61699 1.62378 1.63716 1.63977 1.64477 1.65121 1.65386 1.66120 1.67060 1.67845 1.68051 1.68954 1.69805 1.70329 1.70686 1.71230 1.72732 1.73325 1.74875 1.75985 1.76755 1.77479 1.77759 1.78773 1.79869 1.80960 1.81713 1.82617 1.83790 1.84257 1.84699 1.86273 1.87784 1.89123 1.89441 1.90377 1.90731 1.92393 1.92460 1.94155 1.94392 1.94884 1.96059 1.97129 1.97379 1.98889 2.00595 2.01359 2.01849 2.02587 2.03299 2.04100 2.04877 2.05321 2.06004 2.06153 2.06742 2.07071 2.08341 2.08634 2.09494 2.11120 2.11723 2.13148 2.14309 2.16158 2.16713 2.17130 2.18631 2.19641 2.19999 2.20512 2.20995 2.22180 2.22674 2.23979 2.24772 2.26736 2.27587 2.28158 2.29679 2.30767 2.31204 2.32658 2.33863 2.34485 2.35851 2.36779 2.37931 2.38632 2.38956 2.40705 2.41552 2.41952 2.43008 2.43679 2.44764 2.46412 2.47599 2.48391 2.49233 2.50041 2.50509 2.52109 2.56092 2.57987 2.58896 2.60260 2.61438 2.63861 2.65467 2.66146 2.68011 2.69390 2.70282 2.71636 2.72319 2.73998 2.75198 2.76690 2.77744 2.77933 2.79636 2.80200 2.81775 2.82573 2.82865 2.83861 2.85633 2.85996 2.86910 2.87762 2.88280 2.88549 2.89770 2.91352 2.92222 2.92450 2.93031 2.93545 2.94147 2.94523 2.95617 2.96281 2.97025 2.98022 2.98576 2.99024 3.00409 3.00815 3.01603 3.03220 3.05269 3.07475 3.08215 3.09376 3.09805 3.11336 3.13015 3.14426 3.15133 3.15920 3.16215 3.16571 3.17637 3.18440 3.19567 3.20471 3.21284 3.21685 3.22491 3.22805 3.23070 3.23734 3.24413 3.25303 3.26049 3.26553 3.27710 3.28259 3.29702 3.30070 3.30717 3.31635 3.33627 3.34033 3.35723 3.37043 3.37924 3.38120 3.38586 3.40057 3.40772 3.41327 3.42367 3.43200 3.43633 3.45015 3.45367 3.45810 3.46072 3.47278 3.47940 3.49362 3.49694 3.50358 3.51672 3.52043 3.54126 3.55524 3.56101 3.56706 3.57454 3.58650 3.59046 3.59551 3.60497 3.61585 3.62475 3.63199 3.63986 3.64879 3.65274 3.66002 3.66702 3.67393 3.68183 3.69031 3.70026 3.71131 3.71597 3.72022 3.73031 3.73893 3.74165 3.74915 3.75882 3.77234 3.78814 3.79698 3.81704 3.82190 3.82919 3.84303 3.85265 3.86345 3.87731 3.88995 3.90936 3.92967 3.94205 3.97152 3.98157 3.99791 3.99873 4.01487 4.03157 4.04798 4.06930 4.08143 4.08804 4.09445 4.11292 4.13130 4.14384 4.15837 4.16629 4.17064 4.18672 4.19241 4.21499 4.23229 4.25768 4.26239 4.27299 4.28277 4.28681 4.29259 4.29830 4.31402 4.32597 4.33910 4.34063 4.35282 4.36905 4.37588 4.38278 4.38912 4.40419 4.40871 4.41618 4.42553 4.43526 4.44321 4.46711 4.47398 4.47903 4.48543 4.49279 4.49551 4.50406 4.51533 4.52175 4.54490 4.55143 4.55630 4.58767 4.59430 4.60147 4.62147 4.62585 4.64065 4.66432 4.66828 4.68989 4.70103 4.70161 4.70863 4.71337 4.72063 4.72729 4.73444 4.74461 4.75791 4.76290 4.77790 4.79690 4.81334 4.81856 4.83438 4.87986 4.88858 4.90985 4.92050 4.92687 4.96022 4.97409 4.98686 4.99520 5.01394 5.03390 5.04327 5.04818 5.05521 5.06079 5.07065 5.08306 5.10480 5.12510 5.12883 5.13013 5.13385 5.15435 5.15850 5.16158 5.16659 5.17522 5.18327 5.19207 5.22813 5.24301 5.27975 5.29561 5.30625 5.31383 5.33012 5.35091 5.37905 5.38792 5.41105 5.42355 5.45270 5.49260 5.53288 5.56486 5.58949 5.61660 5.63197 5.65180 5.66459 5.68125 5.69112 5.70378 5.71244 5.72140 5.72515 5.75169 5.75544 5.77939 5.78754 5.80362 5.82478 5.83345 5.85262 5.88972 5.89841 5.93428 5.94513 5.99857 6.03642 6.06472 6.11048 6.18730 6.27835 6.30695 6.34013 6.39811 6.47256 6.47406 6.47635 6.49392 6.51856 6.52040 6.52695 6.55243 6.58248 6.58762 6.59666 6.60611 6.60904 6.62018 6.62337 6.66778 6.67418 6.68583 6.71836 6.73049 6.73383 6.77919 6.82486 6.82651 6.83079 6.84387 6.89324 6.91719 6.93187 7.04052 7.04351 7.11387 7.14933 7.15706 7.17675 7.19751 7.20832 7.22991 7.24112 7.26373 7.26711 7.27669 7.30162 7.30705 7.31334 7.32669 7.34029 7.34703 7.34949 7.36692 7.39467 7.40455 7.40798 7.43815 7.45754 7.46854 7.47316 7.49123 7.50004 7.52488 7.53220 7.58994 7.61389 7.63511 7.66289 7.66804 7.67907 7.69238 7.69865 7.70122 7.72235 7.74260 7.76744 7.84007 7.85257 7.86043 7.86898 7.89749 7.91104 7.92062 7.93086 7.94415 7.97127 7.98765 7.99472 8.00899 8.05440 8.07409 8.08036 8.10031 8.11027 8.12898 8.23549 8.30309 8.31944 8.35899 8.36806 8.41323 8.41759 8.45498 8.57933 8.79293 8.80925 9.00081 9.09081 9.12047 9.13754 9.37928 10.18300 10.42716 10.55555 10.59039 10.75700 10.95121 10.98044 11.04665 11.47823 12.10571 14.34922 14.37253 14.38648 14.41924 14.43941 14.44807 14.46204 14.46954 14.48375 14.49224 14.50464 14.50802 14.66258 14.66955 14.67476 14.76244 14.81095 14.84616 15.09689 15.13058 17.83771 17.96199 18.19329 19.28251 19.29327 19.30980 19.34297 19.34654 19.35185 19.36567 19.36810 19.39704 19.44686 19.45077 19.45640 19.61615 19.84181 19.85649 24.05469 24.17758 24.37486 24.41424 24.43290 24.76249 24.93146 24.99836 25.06952 25.21333 25.35525 25.40779 25.47843 25.78153 36.05839 36.16636 50.07825 50.17747 50.43823 50.45532 66.95783 67.02860 67.04488 190.09862 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 S F F F O O O O N N 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 0.503321 -0.521394 -0.511566 -0.456723 -0.873716 -0.473036 -0.534420 -0.914727 -0.509232 -0.660699 -0.388653 0.987381 0.586206 -0.036666 0.706267 -0.197241 0.479728 -0.115301 -0.149206 -0.300419 -0.382506 -0.399911 -0.071174 1.722546 0.166936 0.166105 0.296127 0.167945 0.160656 0.195155 0.197185 0.217637 0.242688 0.201141 0.177825 0.163260 0.158479 -0.00000 -12.4538 -3.4042 -6.4501 14.4322 -88.2984 -135.5055 -154.7675 22.8153 -4.3657 -5.9928 37.8921 -9.3151 -28.5770 22.8153 -4.3657 -5.9928 -412.2232 20.2085 -0.0852 -9.2263 -84.6576 -1.3961 -12.2372 -48.1539 -33.7535 10.5406 -5610.3123 -2303.2846 -1298.2830 520.1251 34.6634 18.9968 -91.0977 -49.4738 -23.9012 -1488.7568 -1307.6729 -678.0048 -110.3278 -103.1586 1.0296 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GALAPAGAR APULGAR 2023-04-26T00:00:00.000 0 Single Point pyrasulfotole CONF6 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1649.9638382 RMSD=3.134e-09 Dipole=-4.7885424,0.9314989,2.9056468 Quadrupole=24.083117,-1.7093362,-22.3737809,-20.2580019,-3.138614,1.6242704 PG=C01 [X(C14H13F3N2O4S1)] 0 0.0967695906 -1.9718548909 -1.5854004367 0 4.7183999043 0.4440565543 -0.8757207478 0 4.5694546968 1.7547066992 0.8539899055 0 4.9650538728 -0.3633176947 1.1253456342 0 -1.6816461042 -1.7532493898 1.4023324794 0 -1.2813346427 -1.5096528086 -1.8573150079 0 1.0360775795 -2.0417735675 -2.7254112173 0 -1.1635340502 2.0561228372 -0.6809916841 0 -3.4117290646 2.218586419 -0.154028088 0 -4.346538354 1.3611589632 0.3918194844 0 0.8218227696 -0.8774116269 -0.3427453607 0 0.0405601134 -0.317058715 0.6735188594 0 -2.3956139873 0.3454708591 0.5909431927 0 -1.4186718797 -0.6526639255 0.9004762388 0 -3.7676615109 0.2706559054 0.8859038077 0 2.1794026776 -0.5994687685 -0.4567621576 0 -2.1770410726 1.5851950285 -0.136368515 0 2.7692670503 0.255425122 0.469051513 0 0.6558320866 0.543519858 1.5840754535 0 2.0137772909 0.8238766161 1.4928845002 0 -4.545968414 -0.7552758902 1.6216353906 0 0.030840836 -3.5822880401 -0.8062060742 0 -3.8342688776 3.2354953514 -1.1046168238 0 4.2444052531 0.5267533459 0.3883948318 0 2.7614390759 -1.0323370503 -1.2592324016 0 0.0622704769 0.9991966671 2.367262039 0 -5.2892807422 1.6908426444 0.5698325067 0 2.4765056963 1.4904801222 2.2093628953 0 -5.5850497615 -0.44426252 1.7383375746 0 -4.1024193504 -0.9249950797 2.6049550635 0 -4.5108838978 -1.703611367 1.0805053137 0 1.048352305 -3.8650866402 -0.5372408063 0 -0.6104831986 -3.504329311 0.0701395786 0 -0.3851412967 -4.2656590115 -1.5483904166 0 -2.9767338644 3.8751437955 -1.3013577672 0 -4.6323461809 3.8334080241 -0.6644001619 0 -4.1779574599 2.7807510045 -2.0371294702