Gaussian 16 GINC-BELVIS4 APULGAR Optimization fluthiacet-methyl CONF12 octanol EM64L-G16RevC.01 27-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 40 40 104 104 664 (5D, 7F) 6-311+G(d,p) 114 114 C1[X(C15H15ClFN3O3S2)] C1[X(C15H15ClFN3O3S2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 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 0 0 0 388.7602031999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;4;8;9;10;5;6;7;2;3;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nCl0S0S0F0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.144,-1.4291,-.6757;1.1558,.5268,-1.4169;-3.6452,.9401,.8182;-.6904,-3.7558,-1.2973;3.2563,2.1688,-1.77;-.2388,2.9321,.9646;-1.7877,3.0245,-.6822;2.9211,-.9486,-.179;3.5716,.265,-.5097;.7651,-1.8139,.0151;4.9396,-1.734,.9893;5.6092,-.3894,.6865;3.4227,-1.5763,1.0633;5.0397,.2008,-.6009;1.5644,-.9161,-.4228;2.8494,1.1363,-1.2632;-.6161,-1.6799,-.1589;-1.3306,-.5874,.3564;-1.3473,-2.6879,-.7972;-2.7164,-.4604,.2064;-2.721,-2.6109,-.9515;-3.3968,-1.4981,-.4548;-2.3455,2.0329,1.4775;-1.4524,2.7002,.4378;.6725,3.7251,.1651;5.1894,-2.4603,.2065;5.2914,-2.1392,1.943;5.4376,.3102,1.5134;6.6905,-.509,.5691;2.9205,-2.5395,1.1455;3.1317,-.9516,1.9185;5.3792,1.2219,-.7751;5.3075,-.4163,-1.4678;-.76,.1592,.8926;-3.2484,-3.4069,-1.4635;-2.9024,2.8354,1.9756;-1.7503,1.5361,2.2461;1.6463,3.6234,.6429;.3502,4.77,.1739;.7121,3.3658,-.8632; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6495102/Gau-153870.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6495102/" oldchk=/home/proyectos/herbicida/NuevosCalculos/Herbicides_unique/14_herbicides chk=/home/proyectos/herbicida/NuevosCalculos/Herbicides_unique/14_herbicides/fl #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/18=20,19=15,26=3,29=2,38=1/1,3 2/9=110,12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,71=1,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 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=2,14=-2,25=1,30=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 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 fluthiacet-methyl CONF12 octanol 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 38 39 40 35 32 32 19 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 31.9720718 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 1 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 13.6000000 13.6000000 6.7500000 5.6000000 5.6000000 5.6000000 4.5500000 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 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 1.0000000 1.0000000 (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 R39 R40 R41 R42 1 2 2 3 3 4 5 6 6 7 8 8 8 9 9 10 10 11 11 11 11 12 12 12 13 13 14 14 17 17 18 18 19 20 21 21 23 23 23 25 25 25 22 15 16 20 23 19 16 24 25 24 9 13 15 14 16 15 17 12 13 26 27 14 28 29 30 31 32 33 18 19 20 34 21 22 22 35 24 36 37 38 39 40 1.7625 1.7992 1.8065 1.7884 1.8216 1.3499 1.22 1.3432 1.4486 1.2133 1.4161 1.4795 1.3788 1.4723 1.3596 1.2793 1.3986 1.5324 1.5268 1.0966 1.0943 1.5264 1.0966 1.0942 1.0893 1.0983 1.09 1.0972 1.4035 1.3993 1.3996 1.0818 1.3844 1.4061 1.3935 1.0835 1.5244 1.0965 1.0917 1.0895 1.0935 1.09 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 15 20 24 9 9 13 8 8 14 15 12 12 12 13 13 26 11 11 11 14 14 28 8 8 8 11 11 30 9 9 9 12 12 32 2 2 8 2 2 5 10 10 18 17 17 20 4 4 17 3 3 18 19 19 22 1 1 20 3 3 3 24 24 36 6 6 7 6 6 6 38 38 39 2 3 6 8 8 8 9 9 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 25 25 25 16 23 25 13 15 15 14 16 16 17 13 26 27 26 27 27 14 28 29 28 29 29 11 30 31 30 31 31 12 32 33 32 33 33 8 10 10 5 9 9 18 19 19 20 34 34 17 21 21 18 22 22 22 35 35 20 21 21 24 36 37 36 37 37 7 23 23 38 39 40 39 40 40 90.612 102.8892 116.5188 113.8271 112.9853 119.4754 115.7957 115.7622 121.5521 120.479 110.6756 109.9075 110.895 109.229 108.3849 107.6751 110.0547 110.024 110.9248 109.3229 108.6853 107.777 109.8726 106.3931 108.8225 111.735 111.0815 108.7868 109.6697 106.2368 108.4689 112.3799 110.9678 108.9405 109.8811 127.591 122.5269 124.2573 109.2018 126.5405 122.1169 120.2534 117.5304 122.3645 116.7877 120.8443 118.9846 119.0503 121.9552 123.2714 119.1731 117.5547 119.0734 119.6575 121.2654 120.6496 117.8667 121.4834 115.7071 103.9529 111.7664 106.6808 111.0938 106.8682 124.4414 109.7231 125.7818 105.6157 109.4666 111.2919 110.4254 110.5211 109.4663 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 16 16 15 15 23 23 20 20 20 25 25 24 24 24 13 13 15 15 9 9 9 15 15 15 9 9 13 13 8 8 8 16 16 16 8 8 14 14 17 17 15 15 13 13 13 26 26 26 27 27 27 12 12 12 26 26 26 27 27 27 11 11 11 28 28 28 29 29 29 10 10 19 19 10 10 18 18 17 17 34 34 4 4 17 17 3 3 18 18 19 19 35 35 3 3 36 36 37 37 2 2 2 2 3 3 3 3 3 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 15 15 16 16 20 20 23 23 23 24 24 25 25 25 9 9 9 9 13 13 13 13 13 13 15 15 15 15 14 14 14 14 14 14 16 16 16 16 15 15 17 17 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 24 24 24 24 24 24 8 10 5 9 18 22 24 36 37 7 23 38 39 40 14 16 14 16 11 30 31 11 30 31 2 10 2 10 12 32 33 12 32 33 2 5 2 5 2 8 18 19 14 28 29 14 28 29 14 28 29 8 30 31 8 30 31 8 30 31 9 32 33 9 32 33 9 32 33 20 34 20 34 4 21 4 21 3 22 3 22 22 35 22 35 1 21 1 21 1 20 1 20 6 7 6 7 6 7 -7.076 173.2845 179.5147 -0.2598 3.8729 -176.4571 70.6135 -172.7796 -57.8723 5.558 -171.9077 -168.1299 72.9804 -48.1576 54.324 -154.2036 -165.1777 -13.7053 -53.1022 -174.2189 68.7202 169.1707 48.054 -69.0069 12.631 -167.7078 150.6874 -29.6513 -53.5735 -175.2577 67.7614 156.7399 35.0558 -81.9252 7.6635 -172.1044 157.3595 -22.4085 -5.9025 174.4996 -59.3393 124.3755 -56.0557 64.4721 -176.3679 64.6784 -174.7938 -55.6338 -176.3812 -55.8534 63.3066 54.5669 172.4171 -65.8983 -66.5696 51.2805 172.9652 176.3794 -65.7705 55.9142 53.5818 171.5063 -66.2371 -67.3674 50.557 172.8136 175.2372 -66.8383 55.4183 -178.8066 0.5153 -2.4251 176.8968 -3.1853 177.9669 -179.6375 1.5147 -178.4621 1.8628 2.2429 -177.4321 -178.9539 0.3542 -0.1069 179.2012 -0.2469 179.9529 179.442 -0.3582 179.7009 -0.4936 0.4042 -179.7902 -151.2765 31.2999 93.6599 -83.7637 -22.4606 160.1158 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 689 A 664 A 1065 689 2776.7441671581 40 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= 664 RedAO= T EigKep= 1.82D-06 NBF= 664 NBsUse= 662 1.00D-06 EigRej= 6.13D-07 NBFU= 662 Berny optimization. local minimum Step number 24 out of a maximum of 224 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00174 0.00445 0.00619 0.00707 0.00826 0.01145 0.01410 0.01559 0.01588 0.01772 0.01921 0.02030 0.02055 0.02076 0.02121 0.02189 0.02235 0.02261 0.02456 0.02754 0.03170 0.03322 0.03759 0.04023 0.04464 0.04576 0.04696 0.04971 0.05051 0.05280 0.05812 0.05985 0.06112 0.07232 0.07729 0.07915 0.08001 0.08687 0.09126 0.09166 0.09307 0.10242 0.10686 0.11024 0.11917 0.12057 0.15007 0.15813 0.16020 0.16073 0.16263 0.16626 0.16713 0.16863 0.21237 0.22118 0.22329 0.22836 0.23431 0.23513 0.23764 0.23961 0.24303 0.24922 0.24977 0.25008 0.25087 0.25236 0.25642 0.26153 0.26266 0.26621 0.27400 0.28121 0.28488 0.28913 0.29156 0.29364 0.30336 0.33613 0.33888 0.33952 0.33988 0.34057 0.34058 0.34249 0.34323 0.34364 0.34567 0.34667 0.34789 0.34866 0.34887 0.35428 0.35566 0.36231 0.36590 0.38340 0.38445 0.41843 0.42320 0.44071 0.44920 0.46271 0.46707 0.47279 0.50320 0.51340 0.53152 0.56408 0.75676 0.95692 1.00929 1.20727 -5.19606468e-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 R39 R40 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 3.33014 3.39386 3.41015 3.37848 3.44832 2.56531 2.30103 2.52931 2.74356 2.28710 2.67271 2.79703 2.60080 2.78572 2.56093 2.41175 2.64145 2.89221 2.88152 2.06971 2.06502 2.88139 2.06975 2.06491 2.05496 2.07281 2.05633 2.07065 2.64787 2.63656 2.63949 2.04119 2.61005 2.65338 2.62673 2.04536 2.87195 2.06766 2.05836 2.05553 2.06249 2.05729 1.58058 1.80059 2.04055 1.98980 1.97385 2.08999 2.01975 2.02018 2.12688 2.10539 1.93217 1.91914 1.93431 1.90770 1.89083 1.87857 1.92310 1.92087 1.93534 1.90833 1.89500 1.88040 1.91990 1.85997 1.89466 1.94809 1.93905 1.89974 1.91669 1.85967 1.88718 1.95785 1.93813 1.90143 1.91923 2.21839 2.14556 2.16248 1.90778 2.21283 2.12313 2.11016 2.04836 2.13521 2.03546 2.11245 2.07734 2.07143 2.13433 2.15567 2.07429 2.05319 2.07507 2.09139 2.11670 2.10555 2.05761 2.12001 2.01284 1.80756 1.94379 1.86037 1.94826 1.87858 2.16589 1.93451 2.18201 1.83947 1.91008 1.93210 1.92998 1.93366 1.91730 -0.10709 3.03582 3.11512 -0.01274 -0.00581 3.12615 1.29684 -2.96087 -0.94661 0.04744 -3.05388 -2.97491 1.23248 -0.88327 0.94046 -2.68999 -2.87664 -0.22390 -0.92259 -3.03713 1.20244 2.94313 0.82860 -1.21501 0.19987 -2.94297 2.62343 -0.51941 -0.92870 -3.05299 1.18854 2.73422 0.60993 -1.43173 0.13169 -2.99568 2.75185 -0.37552 -0.09627 3.04679 -1.11950 2.08323 -0.97553 1.13026 -3.07405 1.13422 -3.04317 -0.96430 -3.07412 -0.96832 1.11055 0.94807 3.00892 -1.15032 -1.16845 0.89241 3.01634 3.07242 -1.14991 0.97403 0.93240 2.99689 -1.15397 -1.18092 0.88358 3.01590 3.05506 -1.16363 0.96869 -3.10548 0.02378 -0.02295 3.10631 -0.05467 3.10134 -3.13766 0.01835 -3.13828 0.01284 0.01619 -3.11588 -3.13113 0.00226 -0.00391 3.12948 0.00537 -3.12993 3.13790 0.00260 3.14075 -0.00698 0.00749 -3.14024 -2.40669 0.77562 1.88128 -1.21959 -0.16546 3.01685 -0.00000 -0.00001 -0.00002 -0.00001 -0.00000 -0.00002 -0.00000 -0.00002 -0.00000 0.00001 -0.00002 -0.00001 -0.00003 -0.00001 0.00001 0.00002 -0.00000 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 0.00001 0.00001 -0.00001 -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 0.00001 -0.00000 -0.00001 -0.00002 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -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 0.00000 0.00000 -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 0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 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 0.00001 0.00001 -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 0.00001 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 0.00001 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 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00002 0.00004 -0.00001 -0.00005 -0.00008 0.00000 0.00002 -0.00003 0.00002 0.00002 -0.00005 -0.00002 -0.00007 0.00001 0.00004 0.00005 -0.00002 0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00007 -0.00001 -0.00003 -0.00000 -0.00000 0.00002 -0.00004 -0.00001 0.00002 0.00003 -0.00000 -0.00000 0.00002 -0.00001 -0.00001 -0.00000 0.00001 0.00004 0.00004 0.00008 0.00004 -0.00000 -0.00002 -0.00001 -0.00005 0.00000 -0.00002 0.00001 0.00003 0.00003 0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00002 0.00001 -0.00003 0.00002 0.00005 0.00000 -0.00005 0.00010 -0.00007 -0.00003 -0.00002 0.00002 -0.00001 -0.00002 -0.00002 0.00004 0.00003 -0.00006 0.00003 -0.00001 0.00002 -0.00001 0.00001 -0.00001 -0.00000 0.00005 -0.00002 -0.00003 -0.00012 0.00009 0.00001 0.00004 0.00003 -0.00008 0.00002 -0.00005 0.00004 -0.00008 0.00007 0.00001 0.00011 0.00019 -0.00009 -0.00003 0.00025 0.00013 0.00016 0.00004 0.00002 -0.00008 -0.00002 0.00005 0.00017 0.00016 -0.00011 -0.00008 0.00012 0.00014 -0.00001 -0.00003 -0.00005 -0.00024 -0.00026 -0.00028 -0.00016 -0.00024 0.00007 -0.00001 0.00014 0.00014 0.00012 0.00011 0.00010 0.00009 -0.00006 0.00001 -0.00001 0.00005 -0.00010 -0.00000 0.00044 0.00052 -0.00009 -0.00008 -0.00009 -0.00011 -0.00010 -0.00011 -0.00009 -0.00008 -0.00009 0.00010 0.00011 0.00012 0.00011 0.00013 0.00014 0.00006 0.00008 0.00009 -0.00003 -0.00003 -0.00002 -0.00003 -0.00003 -0.00002 -0.00003 -0.00004 -0.00003 -0.00002 -0.00015 -0.00010 -0.00023 -0.00007 -0.00006 -0.00000 0.00001 0.00003 0.00014 0.00016 0.00028 0.00004 0.00003 0.00002 0.00002 -0.00000 0.00000 -0.00011 -0.00011 0.00003 0.00003 0.00004 0.00003 0.00001 0.00007 0.00008 0.00014 0.00010 0.00015 0.00001 -0.00003 -0.00004 0.00002 0.00002 -0.00003 -0.00001 -0.00003 -0.00001 -0.00000 -0.00002 -0.00001 -0.00004 -0.00002 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00004 0.00001 -0.00001 0.00000 0.00002 0.00002 0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00005 0.00002 0.00003 0.00005 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00002 0.00000 -0.00002 -0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00003 -0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00003 -0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00002 0.00003 -0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00000 0.00002 0.00002 0.00000 -0.00002 0.00003 0.00000 -0.00003 -0.00003 0.00004 -0.00001 0.00002 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00002 0.00003 0.00004 0.00003 -0.00010 -0.00001 -0.00003 0.00000 0.00003 -0.00001 0.00004 -0.00003 0.00004 -0.00004 0.00000 -0.00007 -0.00014 0.00005 0.00009 -0.00032 -0.00022 0.00002 0.00009 0.00011 0.00025 0.00017 -0.00011 -0.00017 -0.00018 -0.00019 -0.00011 -0.00004 0.00004 0.00012 0.00011 0.00013 -0.00003 -0.00004 -0.00002 0.00003 0.00010 0.00020 0.00026 0.00014 0.00014 0.00015 0.00005 0.00005 0.00006 -0.00010 -0.00005 0.00001 0.00005 -0.00011 -0.00019 0.00007 0.00003 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00003 -0.00002 -0.00002 -0.00003 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00003 -0.00003 -0.00006 -0.00002 -0.00002 -0.00005 -0.00003 -0.00002 -0.00006 -0.00003 0.00003 0.00001 0.00007 0.00005 0.00004 0.00001 0.00000 0.00004 -0.00005 -0.00002 -0.00011 0.00001 -0.00002 0.00002 -0.00001 -0.00002 -0.00001 0.00007 0.00008 -0.00005 -0.00007 -0.00002 -0.00003 -0.00005 -0.00013 -0.00011 -0.00020 -0.00006 -0.00015 -0.00001 0.00001 -0.00005 -0.00003 -0.00006 -0.00002 0.00001 -0.00005 0.00001 0.00002 -0.00007 -0.00003 -0.00010 -0.00001 0.00003 0.00006 -0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00003 -0.00000 -0.00004 0.00000 0.00002 0.00004 -0.00003 -0.00000 -0.00001 0.00002 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00002 0.00009 0.00006 0.00011 0.00010 -0.00001 -0.00002 -0.00001 -0.00005 0.00001 -0.00000 0.00001 0.00002 0.00002 -0.00000 -0.00002 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00003 -0.00003 0.00000 0.00003 -0.00002 0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00000 0.00001 0.00003 -0.00000 -0.00003 0.00008 -0.00007 -0.00002 0.00000 0.00002 -0.00003 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00008 0.00001 0.00001 -0.00008 -0.00001 -0.00001 0.00001 0.00004 -0.00005 0.00000 -0.00001 0.00001 -0.00004 0.00003 0.00001 0.00004 0.00005 -0.00004 0.00006 -0.00007 -0.00009 0.00018 0.00013 0.00013 0.00018 0.00015 -0.00006 -0.00001 -0.00002 -0.00030 -0.00019 0.00007 0.00018 0.00011 0.00008 0.00007 -0.00026 -0.00030 -0.00030 -0.00012 -0.00014 0.00026 0.00025 0.00028 0.00028 0.00028 0.00015 0.00016 0.00015 -0.00015 -0.00005 0.00000 0.00011 -0.00021 -0.00019 0.00051 0.00055 -0.00011 -0.00010 -0.00010 -0.00012 -0.00011 -0.00012 -0.00009 -0.00008 -0.00008 0.00007 0.00009 0.00010 0.00009 0.00011 0.00012 0.00005 0.00007 0.00008 -0.00006 -0.00006 -0.00008 -0.00005 -0.00005 -0.00007 -0.00006 -0.00006 -0.00008 -0.00004 -0.00012 -0.00008 -0.00016 -0.00002 -0.00002 0.00001 0.00002 0.00007 0.00009 0.00014 0.00017 0.00005 0.00001 0.00004 0.00001 -0.00003 -0.00000 -0.00005 -0.00002 -0.00002 -0.00004 0.00002 -0.00000 -0.00003 -0.00006 -0.00003 -0.00006 0.00003 0.00001 3.33013 3.39387 3.41010 3.37845 3.44826 2.56529 2.30104 2.52925 2.74357 2.28712 2.67264 2.79700 2.60069 2.78571 2.56097 2.41181 2.64144 2.89222 2.88152 2.06971 2.06502 2.88139 2.06975 2.06490 2.05495 2.07281 2.05632 2.07065 2.64790 2.63656 2.63945 2.04119 2.61006 2.65343 2.62670 2.04536 2.87194 2.06767 2.05835 2.05552 2.06250 2.05727 1.58058 1.80059 2.04057 1.98989 1.97391 2.09010 2.01985 2.02017 2.12686 2.10538 1.93212 1.91915 1.93431 1.90771 1.89085 1.87859 1.92310 1.92086 1.93535 1.90834 1.89499 1.88040 1.91991 1.85998 1.89465 1.94812 1.93902 1.89975 1.91672 1.85965 1.88719 1.95783 1.93810 1.90143 1.91922 2.21839 2.14558 2.16252 1.90778 2.21280 2.12322 2.11009 2.04834 2.13521 2.03548 2.11243 2.07735 2.07141 2.13434 2.15568 2.07426 2.05320 2.07508 2.09138 2.11670 2.10557 2.05760 2.12000 2.01292 1.80757 1.94379 1.86029 1.94825 1.87858 2.16591 1.93455 2.18196 1.83948 1.91007 1.93211 1.92994 1.93369 1.91731 -0.10705 3.03587 3.11508 -0.01268 -0.00588 3.12606 1.29702 -2.96075 -0.94648 0.04762 -3.05373 -2.97497 1.23247 -0.88328 0.94016 -2.69018 -2.87657 -0.22372 -0.92248 -3.03705 1.20252 2.94287 0.82830 -1.21532 0.19974 -2.94311 2.62370 -0.51916 -0.92842 -3.05271 1.18882 2.73437 0.61008 -1.43158 0.13154 -2.99572 2.75185 -0.37541 -0.09648 3.04660 -1.11899 2.08378 -0.97564 1.13017 -3.07415 1.13409 -3.04329 -0.96441 -3.07421 -0.96841 1.11046 0.94814 3.00902 -1.15022 -1.16836 0.89252 3.01646 3.07247 -1.14984 0.97411 0.93234 2.99683 -1.15406 -1.18097 0.88353 3.01583 3.05500 -1.16369 0.96861 -3.10552 0.02366 -0.02303 3.10615 -0.05469 3.10132 -3.13765 0.01836 -3.13821 0.01292 0.01633 -3.11572 -3.13108 0.00227 -0.00386 3.12949 0.00534 -3.12993 3.13785 0.00258 3.14073 -0.00702 0.00751 -3.14024 -2.40672 0.77556 1.88125 -1.21965 -0.16542 3.01686 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000005 0.001788 0.000454 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.452475e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 2 2 3 3 4 5 6 6 7 8 8 8 9 9 10 10 11 11 11 11 12 12 12 13 13 14 14 17 17 18 18 19 20 21 21 23 23 23 25 25 25 22 15 16 20 23 19 16 24 25 24 9 13 15 14 16 15 17 12 13 26 27 14 28 29 30 31 32 33 18 19 20 34 21 22 22 35 24 36 37 38 39 40 1.7622 1.796 1.8046 1.7878 1.8248 1.3575 1.2177 1.3385 1.4518 1.2103 1.4143 1.4801 1.3763 1.4741 1.3552 1.2762 1.3978 1.5305 1.5248 1.0952 1.0928 1.5248 1.0953 1.0927 1.0874 1.0969 1.0882 1.0957 1.4012 1.3952 1.3968 1.0802 1.3812 1.4041 1.39 1.0824 1.5198 1.0942 1.0892 1.0877 1.0914 1.0887 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 15 20 24 9 9 13 8 8 14 15 12 12 12 13 13 26 11 11 11 14 14 28 8 8 8 11 11 30 9 9 9 12 12 32 2 2 8 2 2 5 10 10 18 17 17 20 4 4 17 3 3 18 19 19 22 1 1 20 3 3 3 24 24 36 6 6 7 6 6 6 38 38 39 2 3 6 8 8 8 9 9 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 25 25 25 16 23 25 13 15 15 14 16 16 17 13 26 27 26 27 27 14 28 29 28 29 29 11 30 31 30 31 31 12 32 33 32 33 33 8 10 10 5 9 9 18 19 19 20 34 34 17 21 21 18 22 22 22 35 35 20 21 21 24 36 37 36 37 37 7 23 23 38 39 40 39 40 40 90.5603 103.1662 116.915 114.0072 113.0932 119.7476 115.7234 115.7476 121.8615 120.63 110.7051 109.9586 110.8278 109.3034 108.3368 107.6342 110.1854 110.058 110.8869 109.339 108.5756 107.739 110.0024 106.5684 108.5563 111.6174 111.0993 108.8472 109.8182 106.5511 108.1275 112.1763 111.0465 108.9436 109.9638 127.1043 122.9318 123.9013 109.3078 126.7857 121.6465 120.9033 117.3621 122.3384 116.6232 121.0345 119.0231 118.684 122.2879 123.511 118.8479 117.6389 118.893 119.8275 121.2777 120.6391 117.8923 121.4677 115.3273 103.5655 111.3708 106.5914 111.627 107.6348 124.0966 110.8395 125.02 105.3941 109.4395 110.7014 110.5797 110.7905 109.8533 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 16 16 15 15 23 23 20 20 20 25 25 24 24 24 13 13 15 15 9 9 9 15 15 15 9 9 13 13 8 8 8 16 16 16 8 8 14 14 17 17 15 15 13 13 13 26 26 26 27 27 27 12 12 12 26 26 26 27 27 27 11 11 11 28 28 28 29 29 29 10 10 19 19 10 10 18 18 17 17 34 34 4 4 17 17 3 3 18 18 19 19 35 35 3 3 36 36 37 2 2 2 2 3 3 3 3 3 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 15 15 16 16 20 20 23 23 23 24 24 25 25 25 9 9 9 9 13 13 13 13 13 13 15 15 15 15 14 14 14 14 14 14 16 16 16 16 15 15 17 17 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 24 24 24 24 24 8 10 5 9 18 22 24 36 37 7 23 38 39 40 14 16 14 16 11 30 31 11 30 31 2 10 2 10 12 32 33 12 32 33 2 5 2 5 2 8 18 19 14 28 29 14 28 29 14 28 29 8 30 31 8 30 31 8 30 31 9 32 33 9 32 33 9 32 33 20 34 20 34 4 21 4 21 3 22 3 22 22 35 22 35 1 21 1 21 1 20 1 20 6 7 6 7 6 -6.1356 173.9396 178.4835 -0.7302 -0.333 179.1153 74.3033 -169.6455 -54.2368 2.718 -174.9747 -170.45 70.6157 -50.6074 53.8842 -154.1249 -164.8194 -12.8284 -52.8608 -174.0147 68.8949 168.6292 47.4752 -69.6151 11.4514 -168.62 150.3117 -29.7598 -53.2104 -174.9233 68.0986 156.6591 34.9462 -82.032 7.5455 -171.6396 157.6694 -21.5157 -5.5157 174.5684 -64.1425 119.3605 -55.8939 64.7592 -176.13 64.9858 -174.361 -55.2503 -176.1341 -55.4809 63.6298 54.3204 172.3987 -65.9086 -66.9471 51.1312 172.8238 176.0368 -65.8849 55.8077 53.4223 171.7093 -66.1178 -67.6615 50.6255 172.7984 175.0422 -66.6708 55.5021 -177.9306 1.3624 -1.3148 177.9782 -3.1324 177.6936 -179.7748 1.0512 -179.81 0.7355 0.9276 -178.5269 -179.4005 0.1292 -0.2238 179.3059 0.3074 -179.3315 179.7881 0.1492 179.9516 -0.3999 0.429 -179.9225 -137.8932 44.4398 107.7895 -69.8774 -9.4801 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0497232850 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 6.637925 0.000000 3.176634 5.311827 0.000000 5.063064 4.665142 5.937780 0.000000 9.203683 2.689464 7.472567 7.134534 0.000000 6.765447 3.660790 3.948808 7.074468 4.502892 0.000000 5.576634 3.929675 3.169593 6.896010 5.230461 2.262658 0.000000 8.094681 2.612576 6.904903 4.708961 3.515958 5.133467 6.181577 0.000000 8.880304 2.593798 7.368960 5.912037 2.304838 4.879179 6.030539 1.416100 0.000000 5.961772 2.771626 5.261146 2.758984 5.025402 4.943030 5.514795 2.331274 3.531827 0.000000 10.224690 5.021774 8.993232 6.404166 5.067476 6.970570 8.407986 2.460904 2.848586 4.287419 0.000000 10.888897 5.009634 9.350308 7.413074 4.256134 6.731154 8.260892 2.878817 2.451695 5.093667 1.532371 0.000000 8.742692 3.964022 7.506490 5.219255 4.699095 5.808808 7.166811 1.479522 2.426337 2.866740 1.526846 2.516268 0.000000 10.313628 3.982112 8.831104 6.998180 2.901796 6.146031 7.388789 2.446985 1.472340 4.765617 2.506479 1.526449 2.922795 0.000000 6.732732 1.799182 5.667869 3.730032 3.767522 4.470394 5.179956 1.378845 2.330557 1.279318 3.749004 4.227104 2.469371 3.654761 0.000000 8.415530 1.806518 6.822798 6.038593 1.220012 4.210080 5.040409 2.351092 1.359636 3.831738 4.204961 3.707508 3.619397 2.472130 2.563200 0.000000 4.564171 3.097041 4.122395 2.368717 5.692468 4.761844 4.876257 3.612114 4.630667 1.398572 5.673398 6.413658 4.221007 5.976739 2.325451 4.600073 0.000000 4.039276 3.250879 2.811310 3.630950 5.758331 3.734772 3.785949 4.300516 5.050632 2.452109 6.405529 6.950482 4.906307 6.489942 3.015999 4.802828 1.403472 0.000000 4.001751 4.121108 4.588181 1.349880 6.762193 5.993037 5.730445 4.650477 5.744403 2.426113 6.605075 7.475152 5.239325 7.012680 3.428930 5.696857 1.399297 2.396507 0.000000 2.758627 4.313128 1.788368 4.150353 6.818495 4.268727 3.714372 5.671680 6.370075 3.740182 7.800540 8.339682 6.298226 7.825988 4.350657 5.973873 2.455934 1.399601 2.800549 0.000000 2.709952 5.009062 4.073699 2.356614 7.696972 6.368419 5.718452 5.932369 6.932711 3.704326 7.951082 8.775518 6.547864 8.261780 4.638547 6.720695 2.434164 2.781777 1.384405 2.442399 0.000000 1.762459 5.074619 2.761670 3.623766 7.709737 5.622647 4.805682 6.347773 7.188230 4.200231 8.463850 9.145494 6.986900 8.607150 4.995319 6.827072 2.802280 2.399313 2.394391 1.406087 1.393455 0.000000 4.945001 4.785902 1.821560 6.629346 6.476523 2.347340 2.441083 6.274621 6.487489 5.158716 8.215895 8.352890 6.816941 7.887890 5.253079 5.941621 4.410633 3.025335 5.334443 2.823060 5.254095 4.160162 0.000000 5.649652 3.868632 2.837421 6.728415 5.227724 1.343179 1.213305 5.729064 5.662990 5.047089 7.799001 7.711935 6.515139 7.033807 4.787402 4.883148 4.498992 3.290845 5.528792 3.411812 5.634434 4.712014 1.524422 0.000000 7.816877 3.600686 5.179294 7.743357 3.583637 1.448584 2.694694 5.197864 4.564271 5.541746 6.977752 6.447596 6.039478 5.663931 4.762466 3.671589 5.565899 4.758799 6.791991 5.385538 7.273665 6.650167 3.700584 2.374870 0.000000 10.422186 5.275263 9.486139 6.205871 5.391849 7.688807 8.919262 2.753006 3.249195 4.475417 1.096626 2.166826 2.153309 2.784895 3.990189 4.535571 5.869175 6.785377 6.617316 8.154815 7.996143 8.665270 8.864513 8.414177 7.659159 0.000000 10.782381 5.958157 9.518904 6.992511 6.040442 7.566936 9.147112 3.396855 3.841044 4.930536 1.094284 2.177553 2.140714 3.465624 4.580783 5.193492 6.287130 6.984014 7.202966 8.364098 8.532207 9.035795 8.714693 8.435922 7.673656 1.768825 0.000000 10.944721 5.192955 9.131052 7.873052 4.358035 6.276645 8.024495 3.283481 2.752574 5.346848 2.168323 1.096647 2.796665 2.154180 4.500440 3.884638 6.588211 6.924770 7.769319 8.293868 9.009439 9.229840 7.971531 7.371614 6.015374 3.073280 2.491143 0.000000 11.935331 5.970756 10.439751 8.276699 4.943197 7.746777 9.269923 3.867977 3.389713 6.092658 2.177890 1.094235 3.473069 2.144207 5.237052 4.562703 7.435610 8.024339 8.439284 9.413983 9.762489 10.187293 9.430613 8.753487 7.369305 2.488427 2.550111 1.769952 0.000000 8.341895 4.368348 7.437966 4.526153 5.548084 6.320801 7.514425 2.070097 3.320976 2.539776 2.179378 3.473119 1.089315 3.879471 2.633301 4.395321 3.866351 4.744039 4.691616 6.081058 6.019084 6.599605 6.982024 6.861367 6.727536 2.456789 2.533197 3.819903 4.320661 0.000000 8.685949 4.149046 7.121492 5.728319 4.832947 5.230074 6.839169 2.108010 2.751329 3.157118 2.178026 2.823422 1.098271 3.363921 2.817666 3.816078 4.346551 4.741855 5.518300 6.113304 6.726357 6.968002 6.253179 6.045062 5.567193 3.072593 2.464775 2.659560 3.831693 1.778588 0.000000 10.852461 4.328107 9.168316 7.867069 2.528483 6.124819 7.390754 3.332962 2.062395 5.579474 3.470416 2.187528 3.877853 1.090042 4.387255 2.577901 6.689128 7.041014 7.780307 8.326579 8.962936 9.193457 8.087267 7.094240 5.413247 3.815465 4.323506 2.464054 2.553811 4.886904 4.126823 0.000000 10.530312 4.257810 9.338963 6.867073 3.313850 6.920227 7.924554 2.763920 2.096494 4.978535 2.812318 2.175474 3.362246 1.097244 3.918277 2.914580 6.196731 6.886361 7.063760 8.196795 8.339020 8.829591 8.558180 7.683805 6.426550 2.644826 3.821277 3.071166 2.463728 4.127346 4.060461 1.780049 0.000000 4.919476 3.023070 2.989871 4.486388 5.221008 2.822387 3.427256 3.990781 4.554233 2.643671 6.006608 6.396137 4.531731 5.989138 2.879097 4.316290 2.123354 1.081822 3.362434 2.163752 3.862509 3.393314 2.523237 2.672633 3.911113 6.536700 6.557893 6.230446 7.487449 4.570960 4.175200 6.449886 6.535877 0.000000 2.850546 5.905365 4.925395 2.587044 8.572900 7.425370 6.641300 6.764360 7.804212 4.564234 8.709678 9.601333 7.364776 9.080389 5.518204 7.606890 3.407838 3.865215 2.138946 3.428352 1.083526 2.164018 6.249485 6.643595 8.300044 8.653490 9.281159 9.905824 10.550458 6.753944 7.627093 9.815095 9.063558 4.945711 0.000000 5.499052 5.771274 2.341683 7.684322 7.239073 2.850728 2.888356 7.271490 7.395780 6.237787 9.129593 9.192865 7.765493 8.755452 6.306982 6.816209 5.492833 4.099695 6.372829 3.745226 6.185656 4.993022 1.096460 2.117933 4.104851 9.831166 9.585743 8.726140 10.256109 7.967777 7.124312 8.874453 9.478070 3.595110 7.135336 0.000000 5.370882 4.783387 2.446363 6.456250 6.449405 2.423964 3.285050 5.820352 6.126407 4.746230 7.551647 7.765406 6.151902 7.482832 4.911486 5.799309 4.172884 2.873305 5.221659 3.013198 5.325774 4.383163 1.091692 2.171067 3.871921 8.263788 7.948899 7.328339 8.845430 6.295900 5.489093 7.749578 8.210781 2.169884 6.359120 1.757464 0.000000 8.565923 3.751332 5.935583 7.979866 3.245009 2.033478 3.729255 4.817078 4.039155 5.543938 6.298261 5.639953 5.510899 4.977659 4.663641 3.356573 5.821269 5.164801 7.132207 5.991753 7.777007 7.271049 4.377345 3.239850 1.089486 7.053768 6.941549 5.109653 6.521208 6.313333 4.976422 4.659719 5.846283 4.225387 8.821632 4.805032 4.296955 0.000000 8.326884 4.602614 5.571985 8.714176 4.357744 2.085670 2.889747 6.279828 5.580311 6.598847 8.001826 7.385013 7.106830 6.593129 5.844779 4.638391 6.530388 5.617837 7.710015 6.063178 8.073161 7.329704 4.056889 2.757417 1.093533 8.700315 8.676516 6.896692 8.259688 7.808924 6.596758 6.227391 7.359841 4.796747 9.082574 4.191548 4.377686 1.792862 0.000000 7.570998 2.926309 5.262838 7.271382 2.954311 2.105510 2.529506 4.895106 4.232852 5.253900 6.878362 6.362752 5.956829 5.367923 4.388036 3.114265 5.264937 4.613898 6.394719 5.247705 6.893068 6.380238 4.074912 2.611711 1.089992 7.425231 7.690918 6.108576 7.266817 6.617029 5.677394 5.136756 5.982274 3.941128 7.868657 4.626612 4.367938 1.790991 1.782788 0.000000 C15H15ClFN3O3S2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 388.7602031999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;4;8;9;10;5;6;7;2;3;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nCl0S0S0F0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.2515,-1.1801,-.3916;1.1423,.3624,-1.2873;-3.6414,1.267,.8373;-.9186,-3.7813,-.6985;3.3247,1.8466,-1.8043;-.1393,3.0908,.7898;-1.6744,3.071,-.8724;2.8253,-1.0476,.1286;3.5378,.0863,-.3318;.6275,-1.7767,.3984;4.7964,-1.7935,1.3993;5.5344,-.5273,.9518;3.2891,-1.5531,1.4395;5.0012,-.0608,-.4003;1.473,-.9757,-.131;2.8639,.9005,-1.1871;-.7444,-1.595,.1963;-1.405,-.4164,.5763;-1.5229,-2.6317,-.3302;-2.7819,-.2387,.3988;-2.8902,-2.5047,-.5061;-3.511,-1.3101,-.1466;-2.291,2.3622,1.3807;-1.3608,2.8608,.2807;.8144,3.7407,-.0857;5.0126,-2.6161,.7071;5.1231,-2.1038,2.3965;5.3948,.27,1.6916;6.6088,-.7132,.8597;2.7386,-2.4744,1.626;3.0264,-.8209,2.2148;5.3926,.9154,-.6864;5.2412,-.7857,-1.1883;-.7997,.3573,1.0295;-3.455,-3.3269,-.9292;-2.8088,3.2431,1.7783;-1.725,1.9277,2.2069;1.7797,3.6462,.4105;.5454,4.7945,-.1995;.8403,3.2646,-1.0658; 0.2753560 0.1207200 0.0936181 -101.56560 -88.89374 -88.87185 -24.70315 -19.18529 -19.13075 -19.12964 -14.40594 -14.40246 -14.32279 -10.32550 -10.32329 -10.30339 -10.27075 -10.25254 -10.23592 -10.23328 -10.22402 -10.22238 -10.21960 -10.21676 -10.20057 -10.19781 -10.17680 -10.17626 -9.48015 -7.98054 -7.95739 -7.24470 -7.23497 -7.23471 -5.94368 -5.94046 -5.93510 -5.92161 -5.91740 -5.91104 -1.24278 -1.12372 -1.09527 -1.05194 -1.03818 -0.96817 -0.91174 -0.88506 -0.85215 -0.84143 -0.82661 -0.79034 -0.77670 -0.75886 -0.73565 -0.72471 -0.68136 -0.67607 -0.66069 -0.63910 -0.61639 -0.60212 -0.57497 -0.56388 -0.55538 -0.53339 -0.52748 -0.51967 -0.50926 -0.50428 -0.50029 -0.49451 -0.48959 -0.48554 -0.47365 -0.47071 -0.46020 -0.45442 -0.45222 -0.44881 -0.44074 -0.43863 -0.43133 -0.41436 -0.41349 -0.41045 -0.40013 -0.39135 -0.38573 -0.37691 -0.37377 -0.36458 -0.35652 -0.35191 -0.34832 -0.34245 -0.32703 -0.32455 -0.32315 -0.32035 -0.30451 -0.30132 -0.29268 -0.28576 -0.25734 -0.23526 -0.22255 -0.04518 -0.03333 -0.02565 -0.02015 -0.01543 -0.00806 -0.00100 0.00211 0.00762 0.01389 0.01864 0.02111 0.02541 0.03305 0.03454 0.03737 0.03886 0.04364 0.04836 0.05242 0.05735 0.06116 0.06343 0.06656 0.06938 0.07116 0.07432 0.07667 0.07890 0.08218 0.08462 0.08703 0.08976 0.09465 0.09869 0.10172 0.10399 0.10466 0.10669 0.11078 0.11794 0.11913 0.12078 0.12451 0.12826 0.12979 0.13335 0.13627 0.14188 0.14231 0.14479 0.14561 0.14729 0.15207 0.15353 0.15634 0.15873 0.16136 0.16776 0.16953 0.17295 0.17369 0.17937 0.18312 0.18565 0.18781 0.18941 0.19224 0.19574 0.19799 0.19992 0.20212 0.20560 0.20668 0.21054 0.21182 0.21380 0.21917 0.22036 0.22382 0.22657 0.22812 0.23013 0.23238 0.23459 0.23767 0.23961 0.24167 0.24301 0.24780 0.24959 0.25227 0.25521 0.25732 0.26116 0.26376 0.26741 0.27046 0.27311 0.27663 0.27872 0.28168 0.28197 0.28691 0.28984 0.29435 0.29703 0.29964 0.30064 0.30441 0.30793 0.30961 0.31630 0.32058 0.32544 0.32712 0.33004 0.33752 0.34264 0.34821 0.34888 0.35077 0.35282 0.35995 0.36071 0.36579 0.36698 0.37276 0.37811 0.37972 0.38052 0.38531 0.39236 0.39572 0.40167 0.40352 0.40681 0.41327 0.41948 0.42266 0.42944 0.43252 0.43655 0.44607 0.45081 0.45576 0.45788 0.46063 0.46412 0.47098 0.47839 0.48893 0.49469 0.50530 0.51172 0.51454 0.51620 0.53744 0.53963 0.54201 0.54878 0.55126 0.56234 0.56500 0.56755 0.57015 0.57314 0.58156 0.58589 0.59400 0.60021 0.60322 0.60871 0.61669 0.62157 0.62642 0.63345 0.63422 0.64118 0.65300 0.65985 0.66755 0.67187 0.67674 0.67968 0.68776 0.69341 0.69863 0.70040 0.70719 0.71011 0.71194 0.72181 0.72319 0.73221 0.73603 0.74016 0.74171 0.74702 0.74915 0.75622 0.75723 0.76318 0.77175 0.78207 0.78514 0.79199 0.79511 0.81065 0.81756 0.82435 0.83174 0.84093 0.84474 0.85097 0.85279 0.86099 0.86581 0.87213 0.87968 0.88207 0.88648 0.89567 0.89982 0.90468 0.90644 0.90926 0.91873 0.92645 0.93326 0.93845 0.94680 0.95284 0.96074 0.96335 0.97813 0.98007 0.99716 1.00009 1.00677 1.01568 1.02459 1.02962 1.03332 1.04716 1.05840 1.06069 1.06763 1.07907 1.08875 1.10015 1.10727 1.12151 1.12531 1.13526 1.14930 1.15304 1.16176 1.17334 1.18281 1.18751 1.19425 1.20648 1.21597 1.22566 1.22888 1.23595 1.24305 1.25295 1.26850 1.27918 1.28443 1.28572 1.29151 1.29747 1.30223 1.31566 1.33902 1.35483 1.35782 1.36402 1.37930 1.39289 1.41727 1.41964 1.42859 1.44018 1.45072 1.46427 1.47452 1.48629 1.49227 1.49514 1.50757 1.51708 1.52395 1.53133 1.54701 1.55325 1.55454 1.56364 1.56721 1.57399 1.58074 1.58827 1.59759 1.60425 1.61224 1.61841 1.62536 1.63073 1.63423 1.64649 1.65364 1.66321 1.66638 1.67279 1.68097 1.68740 1.69160 1.70701 1.71617 1.71989 1.73297 1.73621 1.74314 1.74605 1.75672 1.76046 1.76936 1.77531 1.77801 1.78260 1.79495 1.79575 1.80213 1.81201 1.82656 1.83467 1.83651 1.85180 1.85746 1.86629 1.88267 1.88892 1.89754 1.90539 1.92231 1.92458 1.94501 1.95206 1.97233 1.99132 1.99826 2.00812 2.01161 2.01609 2.02824 2.04304 2.05747 2.06558 2.07365 2.08078 2.09371 2.10792 2.11101 2.11883 2.13694 2.15369 2.16188 2.17578 2.17910 2.18476 2.19159 2.19945 2.20249 2.21827 2.23275 2.26749 2.27703 2.27887 2.28701 2.28819 2.29773 2.32324 2.35018 2.37268 2.37641 2.40482 2.41804 2.44057 2.44761 2.46067 2.48657 2.49745 2.50661 2.50897 2.52308 2.52555 2.53707 2.53870 2.55368 2.55699 2.57646 2.58762 2.59573 2.63317 2.64034 2.64554 2.65527 2.65991 2.66719 2.67036 2.68153 2.70309 2.71417 2.73163 2.74249 2.74840 2.75878 2.78147 2.78986 2.79261 2.80711 2.81084 2.81986 2.82365 2.83180 2.83722 2.84413 2.85113 2.85750 2.86945 2.87632 2.89156 2.89650 2.90811 2.92242 2.92936 2.94071 2.96689 2.98561 2.99454 3.00110 3.02861 3.03128 3.04285 3.06765 3.07212 3.09055 3.09732 3.10496 3.14323 3.16415 3.16902 3.18611 3.21853 3.22476 3.22606 3.23808 3.28345 3.33269 3.34207 3.36123 3.36930 3.38386 3.42071 3.46468 3.50305 3.53196 3.56971 3.57538 3.58836 3.61651 3.63881 3.68363 3.73048 3.74248 3.76688 3.78106 3.78630 3.80352 3.81864 3.83709 3.83774 3.86141 3.87531 3.92754 3.96618 3.97616 3.98962 4.03665 4.04130 4.05892 4.09442 4.12118 4.13993 4.14850 4.15941 4.17785 4.30556 4.32778 4.43459 4.76631 4.82332 4.87050 4.90545 5.05937 5.06278 5.07220 5.08859 5.19523 5.21201 5.30428 5.37004 5.60430 5.76913 5.86488 6.34097 6.46453 6.75426 7.97780 7.99137 9.78074 17.33059 17.35438 17.49478 17.52859 17.54098 17.55573 23.47172 23.80615 23.81569 23.84099 23.84698 23.85538 23.86346 23.89573 23.91293 23.92204 23.92987 23.94336 23.98788 24.05720 24.13138 25.84610 26.20875 26.62121 35.48450 35.52069 35.70521 49.89450 49.99147 50.00033 66.80442 189.15439 189.17006 215.77419 1-A. 8.5346 -0.2187 6.2913 10.6051 -150.2001 -169.2937 -170.0933 -8.2832 8.1440 13.4536 12.9956 -6.0980 -6.8976 -8.2832 8.1440 13.4536 258.4800 62.9850 15.8176 -7.8066 -69.4695 53.0004 1.9157 -15.9723 40.4114 -19.2654 -9227.0034 -3686.0552 -993.6160 -210.3821 207.0626 36.4093 110.7351 65.3825 47.4722 -2233.1557 -1842.4572 -823.3762 117.4323 2.3914 -67.8502 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 388.7602031999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;4;8;9;10;5;6;7;2;3;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nCl0S0S0F0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.1267,-1.4064,-.7866;1.1943,.4002,-1.584;-3.6765,.9727,.7152;-.6652,-3.746,-1.2556;3.3148,1.9566,-2.1051;-.2392,2.7512,.994;-1.8657,3.3666,-.4372;2.9245,-.9418,-.1653;3.5941,.2156,-.6264;.7576,-1.7681,.0675;4.916,-1.6125,1.1169;5.6068,-.3218,.6706;3.4023,-1.4311,1.1473;5.0643,.1245,-.6827;1.5761,-.931,-.4406;2.8928,1.0007,-1.4799;-.6169,-1.645,-.1552;-1.3415,-.5409,.3129;-1.333,-2.6584,-.7929;-2.722,-.4235,.1355;-2.6988,-2.5875,-.9859;-3.3851,-1.4701,-.5251;-2.4219,2.0322,1.511;-1.5045,2.781,.5585;.7332,3.5231,.2415;5.1691,-2.4283,.4314;5.2473,-1.905,2.1163;5.4369,.4697,1.4083;6.686,-.4681,.5819;2.8897,-2.372,1.3328;3.1066,-.7086,1.9179;5.4255,1.1114,-.9648;5.3318,-.5903,-1.469;-.7803,.2206,.8344;-3.2129,-3.392,-1.4959;-3.0173,2.7888,2.0308;-1.8574,1.4825,2.2631;1.7029,3.2336,.6404;.5547,4.5878,.4022;.6681,3.2935,-.8207; 0.000000 6.622291 0.000000 3.165193 5.416473 0.000000 5.059509 4.555898 5.934403 0.000000 9.181897 2.681488 7.602589 7.005782 0.000000 6.659132 3.772073 3.880168 6.888788 4.781904 0.000000 5.791260 4.413426 3.215272 7.259489 5.622028 2.252209 0.000000 8.088526 2.609104 6.929177 4.683822 3.509321 4.999142 6.448434 0.000000 8.871798 2.590410 7.431961 5.850724 2.301197 4.873347 6.306665 1.414338 0.000000 5.956915 2.760380 5.252784 2.772506 5.013229 4.719731 5.788030 2.330819 3.530186 0.000000 10.223556 5.019691 8.981905 6.428808 5.067887 6.755229 8.555577 2.461689 2.851062 4.291601 0.000000 10.886141 5.007512 9.373199 7.400870 4.260132 6.612408 8.406528 2.877108 2.453997 5.096134 1.530490 0.000000 8.745517 3.960977 7.488217 5.260877 4.697031 5.547567 7.299322 1.480125 2.427864 2.876475 1.524836 2.513515 0.000000 10.305903 3.983184 8.892417 6.937983 2.905284 6.151329 7.654866 2.446071 1.474137 4.763684 2.505552 1.524765 2.920830 0.000000 6.728541 1.795951 5.705167 3.689398 3.759227 4.348780 5.505938 1.376282 2.328404 1.276242 3.747666 4.225215 2.471119 3.652454 0.000000 8.401648 1.804576 6.926351 5.936368 1.217654 4.358203 5.415539 2.345663 1.355186 3.823562 4.203007 3.706642 3.615969 2.473598 2.558383 0.000000 4.560050 3.083002 4.119560 2.372175 5.677296 4.559611 5.172592 3.610580 4.627760 1.397796 5.677304 6.416163 4.230359 5.973737 2.323880 4.590488 0.000000 4.035543 3.303717 2.811502 3.631836 5.810805 3.537919 4.013252 4.311467 5.080847 2.443855 6.399307 6.960988 4.898201 6.516833 3.038496 4.849774 1.401194 0.000000 3.994932 4.045809 4.577209 1.357503 6.680019 5.801195 6.059035 4.633327 5.706511 2.429746 6.617515 7.467476 5.262519 6.977321 3.401660 5.631970 1.395208 2.388932 0.000000 2.756633 4.355766 1.787815 4.147820 6.864982 4.120687 3.927670 5.678238 6.393902 3.730927 7.792009 8.346594 6.288532 7.848358 4.366117 6.013653 2.451139 1.396757 2.790362 0.000000 2.707288 4.943741 4.065050 2.355916 7.620048 6.202597 6.037189 5.916424 6.898364 3.705114 7.959760 8.767052 6.565945 8.228816 4.616980 6.662271 2.431665 2.778154 1.381178 2.437478 0.000000 1.762236 5.058691 2.755026 3.620964 7.689433 5.479409 5.070550 6.341960 7.180619 4.195466 8.463151 9.143486 6.990531 8.600052 4.991147 6.813884 2.798332 2.396258 2.386421 1.404111 1.390004 0.000000 4.941517 5.031831 1.824774 6.642799 6.781680 2.355514 2.426018 6.343402 6.637832 5.160863 8.202654 8.408789 6.785829 8.030910 5.345352 6.185092 4.422201 3.036960 5.338102 2.830593 5.258617 4.164043 0.000000 5.697759 4.188314 2.830587 6.826180 5.567714 1.338452 1.210284 5.830872 5.829311 5.104119 7.799810 7.759531 6.493432 7.193544 4.926146 5.163384 4.570214 3.334947 5.607436 3.454019 5.712546 4.773149 1.519771 0.000000 7.726336 3.646617 5.116113 7.552253 3.824235 1.451829 2.690596 4.990256 4.458452 5.294116 6.681068 6.222499 5.699884 5.582442 4.584189 3.740257 5.356293 4.563549 6.599339 5.246503 7.115187 6.517729 3.713419 2.378763 0.000000 10.417875 5.278484 9.481142 6.214603 5.394457 7.509628 9.155593 2.757590 3.254256 4.475528 1.095244 2.164789 2.151473 2.787322 3.989036 4.537953 5.868195 6.779772 6.620435 8.147199 7.996185 8.660759 8.870488 8.467031 7.425196 0.000000 10.784040 5.952628 9.480406 7.050983 6.038756 7.282978 9.214394 3.395447 3.840918 4.937031 1.092763 2.173903 2.137215 3.462195 4.578662 5.188368 6.294130 6.966050 7.234102 8.344350 8.557506 9.038000 8.642030 8.364934 7.304562 1.766021 0.000000 10.951118 5.192213 9.153512 7.880575 4.365581 6.131487 8.070050 3.283387 2.756964 5.357379 2.166068 1.095266 2.796553 2.151882 4.504009 3.885360 6.600359 6.940329 7.775771 8.305737 9.014936 9.237375 8.013276 7.365255 5.727967 3.069964 2.485210 0.000000 11.928695 5.966976 10.463032 8.255947 4.946162 7.648076 9.427394 3.864136 3.389348 6.091064 2.174599 1.092702 3.468424 2.140188 5.231741 4.560359 7.433763 8.032394 8.425729 9.418714 9.748096 10.181243 9.490485 8.811466 7.175107 2.483140 2.547312 1.767171 0.000000 8.347821 4.366640 7.394751 4.606987 5.544050 6.012649 7.660163 2.071531 3.321209 2.551781 2.174718 3.467678 1.087436 3.876070 2.635679 4.391609 3.877943 4.721874 4.736224 6.059764 6.054265 6.605931 6.902264 6.816272 6.371334 2.451867 2.527950 3.816978 4.312880 0.000000 8.694140 4.141233 7.091052 5.789875 4.830167 4.900824 6.846686 2.104105 2.750493 3.172430 2.175427 2.820707 1.096885 3.360031 2.820292 3.809447 4.363332 4.731776 5.555222 6.101670 6.757617 6.977859 6.183979 5.940295 5.133284 3.069390 2.460382 2.660494 3.828180 1.776606 0.000000 10.849903 4.335035 9.256749 7.795833 2.543540 6.214095 7.650207 3.333100 2.066664 5.580920 3.465980 2.182099 3.875425 1.088163 4.389100 2.586891 6.690577 7.082055 7.740750 8.363523 8.926775 9.191561 8.280053 7.289211 5.411938 3.813812 4.315539 2.458436 2.544867 4.883012 4.123064 0.000000 10.512426 4.255954 9.400079 6.779877 3.310531 6.947514 8.277996 2.760022 2.092572 4.966990 2.811511 2.173837 3.357805 1.095740 3.908799 2.912031 6.182615 6.907274 7.010964 8.213722 8.289288 8.811868 8.710742 7.887372 6.402563 2.648836 3.819663 3.068186 2.460725 4.121676 4.054147 1.777330 0.000000 4.915854 3.127335 2.994549 4.484976 5.331425 2.592720 3.562624 4.009575 4.611909 2.628340 5.990679 6.412237 4.507811 6.039132 2.916241 4.410938 2.118145 1.080152 3.352988 2.161783 3.857452 3.389933 2.536577 2.675090 3.680902 6.525005 6.518761 6.248637 7.502325 4.520956 4.140726 6.522515 6.581863 0.000000 2.847487 5.814787 4.914662 2.583420 8.461039 7.265088 6.972444 6.741091 7.752791 4.565755 8.721945 9.586835 7.388690 9.029919 5.486793 7.521691 3.404247 3.860417 2.136885 3.422644 1.082357 2.160051 6.252085 6.726460 8.149195 8.654599 9.318528 9.907899 10.528785 6.803200 7.667516 9.756272 8.992292 4.939499 0.000000 5.476009 6.042354 2.337436 7.683462 7.608789 2.965519 2.784107 7.351570 7.575825 6.234511 9.118318 9.268308 7.732977 8.931687 6.406534 7.102942 5.495363 4.104378 6.362561 3.741385 6.173078 4.980539 1.094157 2.111049 4.219913 9.838415 9.504894 8.788594 10.337406 7.874847 7.053125 9.114206 9.663025 3.609831 7.118825 0.000000 5.322975 5.028363 2.442297 6.413947 6.786539 2.416365 3.292644 5.885670 6.298669 4.714303 7.534686 7.842585 6.115396 7.644121 4.992326 6.066824 4.143418 2.857106 5.173099 2.984385 5.275312 4.338815 1.089237 2.171721 3.868153 8.247536 7.872342 7.413724 8.923105 6.185234 5.437032 7.974835 8.361159 2.189397 6.302978 1.762307 0.000000 8.379060 3.637926 5.835619 7.610248 3.430191 2.032094 3.730049 4.424348 3.780167 5.122299 5.833995 5.280358 4.990373 4.766176 4.304395 3.301046 5.460268 4.860243 6.781339 5.762673 7.476957 7.026401 4.383505 3.240143 1.087738 6.641969 6.414532 4.708680 6.207891 5.771503 4.375262 4.575815 5.678048 3.909190 8.522107 4.940799 4.286631 0.000000 8.344012 4.678675 5.574061 8.584168 4.563695 2.086558 2.837957 6.042695 5.423296 6.367906 7.614155 7.049812 6.700065 6.437001 5.675420 4.677173 6.366419 5.468749 7.582868 5.993436 7.999874 7.285625 4.076903 2.743942 1.091421 8.397622 8.192390 6.465825 7.949084 7.399800 6.071342 6.138275 7.289328 4.587108 9.026335 4.318412 4.350245 1.791364 0.000000 7.461243 3.038202 5.159482 7.177791 3.231388 2.100110 2.563667 4.843387 4.251208 5.139672 6.772571 6.299618 5.802628 5.421136 4.337646 3.262021 5.146155 4.475061 6.279396 5.120861 6.778642 6.261605 4.071337 2.623897 1.088670 7.386924 7.524598 5.973604 7.234144 6.455292 5.427949 5.235951 6.103615 3.778866 7.759745 4.687026 4.378088 1.791378 1.784223 0.000000 C15H15ClFN3O3S2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 388.7602031999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;4;8;9;10;5;6;7;2;3;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nCl0S0S0F0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.2156,-1.2591,-.4494;1.1707,.206,-1.4104;-3.6942,1.2546,.7277;-.8354,-3.79,-.5362;3.3484,1.6031,-2.1149;-.1989,2.9378,.801;-1.7919,3.4039,-.7214;2.8421,-.9845,.2011;3.5553,.0748,-.4069;.6458,-1.6972,.5189;4.799,-1.5382,1.588;5.5381,-.3456,.9765;3.2924,-1.3035,1.5744;5.0218,-.0727,-.432;1.497,-.9664,-.0896;2.8885,.7575,-1.3691;-.7218,-1.5599,.2644;-1.4108,-.3779,.5668;-1.4682,-2.627,-.2362;-2.7849,-.2397,.3579;-2.8292,-2.5375,-.454;-3.4793,-1.3446,-.1602;-2.4093,2.371,1.3852;-1.459,2.9497,.3499;.8057,3.565,-.0388;5.0286,-2.4491,1.0248;5.1124,-1.7007,2.6222;5.3904,.5455,1.5959;6.6121,-.5391,.9222;2.7458,-2.1919,1.8816;3.0165,-.4718,2.2343;5.4195,.853,-.843;5.2699,-.898,-1.1088;-.8272,.4291,.9852;-3.3673,-3.387,-.8545;-2.9817,3.2119,1.7883;-1.8701,1.9119,2.2128;1.7615,3.3009,.4081;.6634,4.6471,-.0287;.7406,3.1931,-1.0599; 0.2743917 0.1189853 0.0938756 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= 682 682 682 682 682 MxSgAt= 40 MxSgA2= 40. 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= 664 RedAO= T EigKep= 1.63D-06 NBF= 664 NBsUse= 662 1.00D-06 EigRej= 5.82D-07 NBFU= 662 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= 682 680 680 682 682 MxSgAt= 40 MxSgA2= 40. 1 3.35776932e+00 -8.60391436e-02 2.47518694e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 17 16 16 9 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000298119 -0.000020651 0.000040494 0.001460590 -0.000596481 0.000057186 0.000361732 -0.000391731 0.000165430 0.001474765 -0.003589445 -0.001701933 -0.002165408 -0.004212878 0.000861414 -0.003942238 0.000109107 -0.003017490 0.002498494 -0.001517566 0.006924818 -0.001684846 0.002032025 -0.000142662 -0.002399847 0.001013986 -0.002664197 0.000326657 0.003980940 -0.001483835 -0.000011269 -0.000265551 0.000120504 0.000171624 0.000172709 0.000084129 0.000556092 -0.001257578 0.000588863 0.001380646 0.000471508 0.000406970 0.000826975 -0.002168369 0.001027416 0.002546338 0.000813567 0.001216588 -0.001123916 -0.001411594 -0.000059786 -0.000801804 -0.000804658 -0.000984592 -0.003932739 0.007097555 0.002681467 0.001347955 -0.001611708 -0.000516754 0.001186817 0.000620170 0.000674645 0.002147473 -0.000466985 -0.000109876 0.000652895 0.000190814 -0.000319335 -0.001569000 0.000905664 -0.002011165 0.003032457 0.001958412 -0.001111193 -0.000149241 0.000545643 0.000714756 -0.000322786 0.000449726 -0.000848353 0.000238502 -0.000568353 -0.000641881 -0.001025353 0.000068268 0.000064552 0.000920160 0.000943203 0.000126258 0.000111042 -0.000268599 -0.000923973 0.000312786 -0.001287598 0.000419461 -0.000630221 0.000535475 0.000624898 -0.000757217 -0.001198234 -0.000133064 0.000189764 0.000721006 0.000419892 0.000526536 -0.000569456 -0.000772200 -0.000653775 0.000420636 -0.001067322 -0.001171494 0.000057976 -0.000336337 0.000112149 -0.001140400 0.000294673 -0.000339413 0.000239446 0.001331535 0.007097555 0.001623750 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2327.40671904091 -2327.40672093020 -0.000001889296 -2327.40672092286 0.000000007341 -2327.40672095353 -0.000000030665 -2327.40672095509 -0.000000001563 -2327.40672095549 -0.000000000392 -2327.40672095551 -0.000000000021 -2327.40672095563 -0.000000000120 -2327.40672095554 0.000000000087 -2327.40672096 9 2.320979606395e+03 -1.103252982008e+04 3.612619075476e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830187379 LenY= 2829711969 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) PT243489.800S 2024-09-27T16:37:14.000 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 38 39 40 Cl S S F O O O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.429274 1.210923 -0.491215 -0.186964 -0.350249 -0.003640 -0.271074 0.497168 0.189488 0.136792 -0.311736 -0.357558 -0.179406 -0.220995 -1.348732 -0.603318 -0.309223 0.065132 -0.386232 -0.044663 -0.036798 0.321888 -0.335264 -0.167200 -0.223762 0.175381 0.184819 0.172078 0.183471 0.213879 0.184540 0.207527 0.197693 0.193077 0.191275 0.268938 0.256953 0.186076 0.187308 0.174348 -0.00000 -101.56573 -88.89272 -88.87255 -24.70160 -19.18505 -19.12902 -19.12866 -14.40597 -14.40209 -14.32175 -10.32439 -10.32175 -10.30270 -10.27017 -10.25214 -10.23540 -10.23284 -10.22299 -10.22272 -10.21952 -10.21668 -10.20005 -10.19663 -10.17643 -10.17582 -9.48030 -7.97962 -7.95807 -7.24484 -7.23512 -7.23486 -5.94274 -5.93953 -5.93418 -5.92229 -5.91808 -5.91169 -1.23896 -1.12499 -1.09632 -1.05266 -1.03826 -0.96898 -0.91294 -0.88554 -0.85296 -0.84189 -0.82736 -0.79066 -0.77722 -0.75973 -0.73635 -0.72576 -0.68223 -0.67681 -0.66126 -0.63941 -0.61698 -0.60218 -0.57550 -0.56417 -0.55481 -0.53396 -0.52644 -0.52009 -0.50873 -0.50467 -0.50070 -0.49488 -0.49033 -0.48371 -0.47298 -0.47130 -0.46006 -0.45519 -0.45273 -0.44934 -0.44034 -0.43869 -0.43126 -0.41574 -0.41420 -0.41142 -0.40023 -0.39206 -0.38508 -0.37710 -0.37340 -0.36470 -0.35702 -0.35212 -0.34880 -0.34288 -0.32706 -0.32456 -0.32378 -0.32084 -0.30560 -0.29977 -0.29270 -0.28505 -0.25610 -0.23521 -0.22375 -0.04285 -0.03208 -0.02480 -0.02351 -0.01475 -0.00819 -0.00145 0.00124 0.00789 0.01375 0.01860 0.02120 0.02507 0.03396 0.03479 0.03814 0.03847 0.04291 0.04888 0.05227 0.05697 0.06198 0.06385 0.06740 0.06985 0.07130 0.07582 0.07598 0.08011 0.08221 0.08508 0.08792 0.08962 0.09336 0.09891 0.10223 0.10253 0.10535 0.10749 0.11216 0.11726 0.11895 0.12034 0.12375 0.12812 0.13074 0.13427 0.13498 0.13930 0.14283 0.14408 0.14535 0.14883 0.15109 0.15200 0.15577 0.15783 0.16052 0.16715 0.16914 0.17206 0.17346 0.17859 0.18041 0.18546 0.18733 0.18947 0.19087 0.19526 0.19630 0.19918 0.20025 0.20425 0.20473 0.20862 0.21175 0.21356 0.22091 0.22199 0.22512 0.22663 0.22838 0.23020 0.23197 0.23551 0.23745 0.23844 0.24033 0.24515 0.24738 0.25144 0.25319 0.25822 0.25910 0.26235 0.26401 0.26602 0.27055 0.27492 0.27831 0.28012 0.28183 0.28380 0.28814 0.29105 0.29564 0.29960 0.30089 0.30259 0.30432 0.30908 0.31429 0.31688 0.31999 0.32212 0.32785 0.33249 0.33789 0.34255 0.34671 0.35025 0.35056 0.35331 0.35612 0.35962 0.36332 0.36629 0.36980 0.37563 0.38111 0.38236 0.38683 0.39354 0.39587 0.40303 0.40755 0.40975 0.41617 0.41787 0.42244 0.42545 0.43139 0.43908 0.44647 0.45444 0.45671 0.46135 0.46387 0.46774 0.47529 0.47827 0.48854 0.49612 0.50252 0.51420 0.51534 0.52277 0.53760 0.53937 0.54715 0.55159 0.55596 0.55786 0.56419 0.56614 0.57000 0.57467 0.58473 0.58833 0.59329 0.59936 0.60150 0.61292 0.61788 0.62027 0.62904 0.63540 0.63636 0.64642 0.65309 0.66095 0.66883 0.67349 0.67507 0.68237 0.68944 0.68992 0.69898 0.70119 0.70983 0.71362 0.71627 0.72182 0.72352 0.73201 0.73458 0.74152 0.74462 0.74652 0.75098 0.75738 0.76070 0.76613 0.76877 0.78125 0.78634 0.79374 0.79482 0.81127 0.81900 0.82788 0.83510 0.83953 0.84841 0.85114 0.85370 0.85888 0.86295 0.86841 0.88213 0.88352 0.89047 0.89620 0.90421 0.90488 0.90778 0.91125 0.91889 0.92685 0.93404 0.93916 0.95107 0.95477 0.96256 0.96412 0.97797 0.97985 1.00035 1.00365 1.00605 1.01278 1.02711 1.03072 1.03550 1.04870 1.06109 1.07015 1.07157 1.07596 1.08656 1.10194 1.11008 1.11246 1.12435 1.13685 1.15015 1.15330 1.16592 1.17085 1.18002 1.18715 1.19343 1.19818 1.21661 1.22816 1.22973 1.23923 1.24274 1.25215 1.26060 1.27644 1.28343 1.28791 1.28976 1.29222 1.29960 1.31837 1.33768 1.35470 1.36271 1.36735 1.37425 1.39521 1.40857 1.42472 1.42713 1.44597 1.45561 1.46907 1.47466 1.48789 1.48971 1.49831 1.51376 1.52374 1.52565 1.53946 1.54888 1.55406 1.55879 1.56466 1.56979 1.57579 1.57877 1.58955 1.60174 1.60691 1.61341 1.61490 1.62439 1.63009 1.63503 1.64939 1.65665 1.66352 1.66619 1.67064 1.68020 1.68636 1.69303 1.70833 1.71749 1.72053 1.73595 1.74042 1.74273 1.74960 1.76256 1.76570 1.77043 1.77654 1.78218 1.78303 1.79874 1.80035 1.80332 1.81365 1.83183 1.83558 1.84037 1.85324 1.85909 1.86854 1.88095 1.88842 1.89738 1.90471 1.92566 1.92827 1.94621 1.95443 1.97283 1.98144 1.99455 2.00557 2.01228 2.01940 2.02923 2.04313 2.06043 2.06584 2.07946 2.08582 2.09539 2.10796 2.11222 2.12077 2.13364 2.15269 2.16771 2.17536 2.18289 2.18399 2.19409 2.20557 2.20634 2.21434 2.23348 2.27066 2.27895 2.28044 2.28747 2.29003 2.30574 2.32620 2.35245 2.37902 2.38159 2.40936 2.42136 2.44274 2.45004 2.46369 2.48924 2.50047 2.51111 2.51354 2.52305 2.53157 2.54199 2.55021 2.55608 2.55947 2.57788 2.59947 2.60517 2.63511 2.64653 2.65574 2.66160 2.66450 2.66980 2.67355 2.68265 2.70913 2.71593 2.73429 2.74659 2.75029 2.75963 2.78273 2.79382 2.79680 2.80970 2.81324 2.81740 2.82323 2.83577 2.83774 2.84334 2.85292 2.85568 2.87040 2.87633 2.89064 2.89204 2.90936 2.91776 2.92704 2.93528 2.97004 2.99179 2.99512 3.00223 3.03168 3.03487 3.04449 3.07262 3.07802 3.09920 3.10833 3.12280 3.14639 3.16529 3.16961 3.18669 3.22407 3.22748 3.23081 3.23860 3.28326 3.33436 3.33572 3.36622 3.37110 3.38591 3.42381 3.47099 3.50355 3.53919 3.57667 3.57766 3.58923 3.61812 3.64070 3.68697 3.73420 3.74593 3.76909 3.78256 3.79156 3.80665 3.82143 3.83977 3.84196 3.86622 3.88006 3.92954 3.96767 3.97155 3.99210 4.03179 4.04381 4.05899 4.10404 4.12008 4.14264 4.15040 4.16286 4.18482 4.30701 4.33209 4.43470 4.76937 4.82893 4.86772 4.90749 5.06261 5.07142 5.07510 5.08442 5.20216 5.20829 5.31087 5.37018 5.60675 5.77614 5.87193 6.34448 6.46664 6.74731 7.97716 7.98965 9.78124 17.32891 17.35578 17.49374 17.53152 17.53891 17.55597 23.47079 23.81706 23.82343 23.84604 23.85368 23.86215 23.86984 23.89855 23.91829 23.92297 23.93417 23.94625 23.99935 24.06749 24.14383 25.84600 26.20952 26.62535 35.48748 35.52426 35.71157 49.89008 49.99519 50.00639 66.80512 189.15305 189.16846 215.77483 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 Cl S S F O O O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.432182 1.003374 -0.494637 -0.193456 -0.354201 -0.028076 -0.292593 0.460709 0.204863 0.114601 -0.333076 -0.371563 -0.161153 -0.174877 -1.205246 -0.512384 -0.255843 0.114346 -0.405857 -0.094335 -0.050138 0.312956 -0.325060 -0.116936 -0.257614 0.175689 0.185398 0.172183 0.183934 0.213294 0.185257 0.207418 0.197556 0.187083 0.191437 0.271512 0.253638 0.187797 0.187956 0.183865 -0.00000 3.38433712e+00 -9.18062038e-02 2.64267677e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 8.6021 -0.2333 6.7170 10.9165 -149.9208 -173.1025 -170.9953 -4.6868 9.7055 15.3624 14.7521 -8.4296 -6.3224 -4.6868 9.7055 15.3624 261.5201 42.2151 25.2450 2.3138 -63.4520 65.7366 -6.2216 -16.2681 42.9828 -18.4459 -9261.2328 -3699.4435 -1113.0804 -185.9066 223.6453 102.8833 145.4896 92.9194 53.1485 -2241.0953 -1881.4597 -820.0474 131.2141 -19.5236 -83.1354 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -2327.406721 2.807E-9 1.17E-5 11.3488784,-9.6460761,-1.7028023,-3.6401912,6.1860318,11.0274782 C01 [X(C15H15Cl1F1N3O3S2)] 3.4178415 -0.3366159 2.5789447 0.000003111 -0.000006377 -0.000009856 0.000014630 -0.000002468 0.000001449 0.000001811 -0.000004458 0.000000452 -0.000005607 0.000014296 -0.000004872 0.000001271 0.000004946 0.000005462 -0.000020672 -0.000012837 -0.000019434 -0.000003002 -0.000005232 -0.000005833 -0.000031136 0.000040408 0.000011418 0.000006665 -0.000032482 0.000001771 -0.000007726 -0.000028546 -0.000004245 0.000001910 -0.000003090 0.000005981 0.000004739 0.000006512 0.000002548 0.000003405 -0.000010344 -0.000012947 -0.000008554 0.000013482 0.000003562 0.000041505 0.000019324 -0.000007923 -0.000016558 0.000010917 0.000004204 -0.000007566 0.000019442 0.000003925 -0.000006970 -0.000006328 -0.000012383 0.000028037 -0.000020700 -0.000013613 0.000019167 0.000006510 0.000003469 -0.000006848 0.000005356 -0.000004766 -0.000005904 -0.000014885 -0.000016982 -0.000009481 -0.000015987 -0.000009893 0.000018443 0.000003184 0.000040901 -0.000004532 0.000006865 0.000009908 0.000001480 0.000005071 -0.000001070 -0.000001227 0.000000463 -0.000002459 -0.000001804 -0.000000624 0.000005326 -0.000002460 0.000005367 0.000003705 0.000001734 0.000002313 -0.000003107 -0.000000385 -0.000001221 -0.000001017 -0.000000778 0.000004587 0.000008980 0.000004378 0.000008557 0.000003090 -0.000002948 0.000000125 0.000002457 0.000006068 -0.000001512 -0.000011454 -0.000003690 -0.000006476 -0.000000143 0.000000192 -0.000003735 -0.000003326 -0.000004551 -0.000000554 0.000007106 -0.000004481 -0.000002352 0.000007679 -0.000001665 0.000002484 0.000011932 388.7602031999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;4;8;9;10;5;6;7;2;3;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nCl0S0S0F0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.1267,-1.4064,-.7866;1.1943,.4002,-1.5841;-3.6765,.9727,.7152;-.6652,-3.746,-1.2556;3.3148,1.9566,-2.1051;-.2392,2.7512,.994;-1.8657,3.3666,-.4372;2.9245,-.9418,-.1653;3.5941,.2156,-.6264;.7576,-1.7681,.0675;4.916,-1.6125,1.1169;5.6068,-.3218,.6706;3.4023,-1.4311,1.1473;5.0643,.1245,-.6827;1.5761,-.931,-.4406;2.8928,1.0007,-1.4799;-.6169,-1.645,-.1552;-1.3415,-.5409,.3129;-1.333,-2.6584,-.7929;-2.722,-.4235,.1355;-2.6988,-2.5875,-.9859;-3.3851,-1.4701,-.5251;-2.4219,2.0322,1.511;-1.5045,2.781,.5585;.7332,3.5231,.2415;5.1691,-2.4283,.4314;5.2473,-1.905,2.1163;5.4369,.4697,1.4083;6.686,-.4681,.5819;2.8897,-2.372,1.3328;3.1066,-.7086,1.9179;5.4255,1.1114,-.9648;5.3318,-.5903,-1.469;-.7803,.2206,.8344;-3.2129,-3.392,-1.4959;-3.0173,2.7888,2.0308;-1.8574,1.4825,2.2631;1.7029,3.2336,.6404;.5547,4.5878,.4022;.6681,3.2935,-.8207; Gaussian 16 GINC-BELVIS4 APULGAR Optimization fluthiacet-methyl CONF12 octanol EM64L-G16RevC.01 114 C1[X(C15H15ClFN3O3S2)] 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 0 0 0 388.7602031999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;4;8;9;10;5;6;7;2;3;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nCl0S0S0F0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.1267,-1.4064,-.7866;1.1943,.4002,-1.584;-3.6765,.9727,.7152;-.6652,-3.746,-1.2556;3.3148,1.9566,-2.1051;-.2392,2.7512,.994;-1.8657,3.3666,-.4372;2.9245,-.9418,-.1653;3.5941,.2156,-.6264;.7576,-1.7681,.0675;4.916,-1.6125,1.1169;5.6068,-.3218,.6706;3.4023,-1.4311,1.1473;5.0643,.1245,-.6827;1.5761,-.931,-.4406;2.8928,1.0007,-1.4799;-.6169,-1.645,-.1552;-1.3415,-.5409,.3129;-1.333,-2.6584,-.7929;-2.722,-.4235,.1355;-2.6988,-2.5875,-.9859;-3.3851,-1.4701,-.5251;-2.4219,2.0322,1.511;-1.5045,2.781,.5585;.7332,3.5231,.2415;5.1691,-2.4283,.4314;5.2473,-1.905,2.1163;5.4369,.4697,1.4083;6.686,-.4681,.5819;2.8897,-2.372,1.3328;3.1066,-.7086,1.9179;5.4255,1.1114,-.9648;5.3318,-.5903,-1.469;-.7803,.2206,.8344;-3.2129,-3.392,-1.4959;-3.0173,2.7888,2.0308;-1.8574,1.4825,2.2631;1.7029,3.2336,.6404;.5547,4.5878,.4022;.6681,3.2935,-.8207; Optimization fluthiacet-methyl CONF12 octanol 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 38 39 40 35 32 32 19 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 31.9720718 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 1 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 13.6000000 13.6000000 6.7500000 5.6000000 5.6000000 5.6000000 4.5500000 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 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 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/proyectos/herbicida/NuevosCalculos/Herbicides_unique/14_herbicides/fluthiacet-methyl/neutral/gaussian/octanol/CONF12/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 R39 R40 R41 R42 1 2 2 3 3 4 5 6 6 7 8 8 8 9 9 10 10 11 11 11 11 12 12 12 13 13 14 14 17 17 18 18 19 20 21 21 23 23 23 25 25 25 22 15 16 20 23 19 16 24 25 24 9 13 15 14 16 15 17 12 13 26 27 14 28 29 30 31 32 33 18 19 20 34 21 22 22 35 24 36 37 38 39 40 1.7622 1.796 1.8046 1.7878 1.8248 1.3575 1.2177 1.3385 1.4518 1.2103 1.4143 1.4801 1.3763 1.4741 1.3552 1.2762 1.3978 1.5305 1.5248 1.0952 1.0928 1.5248 1.0953 1.0927 1.0874 1.0969 1.0882 1.0957 1.4012 1.3952 1.3968 1.0802 1.3812 1.4041 1.39 1.0824 1.5198 1.0942 1.0892 1.0877 1.0914 1.0887 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 15 20 24 9 9 13 8 8 14 15 12 12 12 13 13 26 11 11 11 14 14 28 8 8 8 11 11 30 9 9 9 12 12 32 2 2 8 2 2 5 10 10 18 17 17 20 4 4 17 3 3 18 19 19 22 1 1 20 3 3 3 24 24 36 6 6 7 6 6 6 38 38 39 2 3 6 8 8 8 9 9 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 25 25 25 16 23 25 13 15 15 14 16 16 17 13 26 27 26 27 27 14 28 29 28 29 29 11 30 31 30 31 31 12 32 33 32 33 33 8 10 10 5 9 9 18 19 19 20 34 34 17 21 21 18 22 22 22 35 35 20 21 21 24 36 37 36 37 37 7 23 23 38 39 40 39 40 40 90.5603 103.1662 116.915 114.0072 113.0932 119.7476 115.7234 115.7476 121.8615 120.63 110.7051 109.9586 110.8278 109.3034 108.3368 107.6342 110.1854 110.058 110.8869 109.339 108.5756 107.739 110.0024 106.5684 108.5563 111.6174 111.0993 108.8472 109.8182 106.5511 108.1275 112.1763 111.0465 108.9436 109.9638 127.1043 122.9318 123.9013 109.3078 126.7857 121.6465 120.9033 117.3621 122.3384 116.6232 121.0345 119.0231 118.684 122.2879 123.511 118.8479 117.6389 118.893 119.8275 121.2777 120.6391 117.8923 121.4677 115.3273 103.5655 111.3708 106.5914 111.627 107.6348 124.0966 110.8395 125.02 105.3941 109.4395 110.7014 110.5797 110.7905 109.8533 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 16 16 15 15 23 23 20 20 20 25 25 24 24 24 13 13 15 15 9 9 9 15 15 15 9 9 13 13 8 8 8 16 16 16 8 8 14 14 17 17 15 15 13 13 13 26 26 26 27 27 27 12 12 12 26 26 26 27 27 27 11 11 11 28 28 28 29 29 29 10 10 19 19 10 10 18 18 17 17 34 34 4 4 17 17 3 3 18 18 19 19 35 35 3 3 36 36 37 37 2 2 2 2 3 3 3 3 3 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 15 15 16 16 20 20 23 23 23 24 24 25 25 25 9 9 9 9 13 13 13 13 13 13 15 15 15 15 14 14 14 14 14 14 16 16 16 16 15 15 17 17 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 24 24 24 24 24 24 8 10 5 9 18 22 24 36 37 7 23 38 39 40 14 16 14 16 11 30 31 11 30 31 2 10 2 10 12 32 33 12 32 33 2 5 2 5 2 8 18 19 14 28 29 14 28 29 14 28 29 8 30 31 8 30 31 8 30 31 9 32 33 9 32 33 9 32 33 20 34 20 34 4 21 4 21 3 22 3 22 22 35 22 35 1 21 1 21 1 20 1 20 6 7 6 7 6 7 -6.1356 173.9396 178.4835 -0.7302 -0.333 179.1153 74.3033 -169.6455 -54.2368 2.718 -174.9747 -170.45 70.6157 -50.6074 53.8842 -154.1249 -164.8194 -12.8284 -52.8608 -174.0147 68.8949 168.6292 47.4752 -69.6151 11.4514 -168.62 150.3117 -29.7598 -53.2104 -174.9233 68.0986 156.6591 34.9462 -82.032 7.5455 -171.6396 157.6694 -21.5157 -5.5157 174.5684 -64.1425 119.3605 -55.8939 64.7592 -176.13 64.9858 -174.361 -55.2503 -176.1341 -55.4809 63.6298 54.3204 172.3987 -65.9086 -66.9471 51.1312 172.8238 176.0368 -65.8849 55.8077 53.4223 171.7093 -66.1178 -67.6615 50.6255 172.7984 175.0422 -66.6708 55.5021 -177.9306 1.3624 -1.3148 177.9782 -3.1324 177.6936 -179.7748 1.0512 -179.81 0.7355 0.9276 -178.5269 -179.4005 0.1292 -0.2238 179.3059 0.3074 -179.3315 179.7881 0.1492 179.9516 -0.3999 0.429 -179.9225 -137.8932 44.4398 107.7895 -69.8774 -9.4801 172.8529 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|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. 0.00239 0.00362 0.00372 0.00452 0.00512 0.00529 0.00664 0.00870 0.01134 0.01457 0.01726 0.01741 0.01898 0.02168 0.02238 0.02304 0.02578 0.02600 0.02656 0.02786 0.02944 0.03088 0.03791 0.03844 0.03994 0.04167 0.04278 0.04350 0.04754 0.05114 0.05201 0.05448 0.05706 0.06128 0.06139 0.06801 0.07304 0.07650 0.08106 0.08227 0.08296 0.08372 0.09114 0.09692 0.10427 0.10551 0.11070 0.12322 0.12420 0.12538 0.13026 0.14718 0.14890 0.16332 0.17319 0.17453 0.18076 0.18196 0.18439 0.18646 0.18763 0.19583 0.20146 0.20392 0.20502 0.21047 0.21328 0.21835 0.22343 0.23287 0.23552 0.23701 0.24677 0.25235 0.25302 0.26381 0.26482 0.27113 0.28867 0.29938 0.30894 0.32589 0.32777 0.32831 0.32942 0.33040 0.33236 0.33668 0.33692 0.33705 0.34059 0.34288 0.34418 0.34627 0.34907 0.35091 0.35116 0.35915 0.35971 0.36556 0.36751 0.38522 0.40635 0.42974 0.44034 0.45169 0.45927 0.46387 0.48320 0.51450 0.72486 0.77278 0.83447 1.36659 Angle between quadratic step and forces= 70.12 degrees. 1 2 0.00083962 0.00000035 0.00000022 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 R39 R40 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 3.33014 3.39386 3.41015 3.37848 3.44832 2.56531 2.30103 2.52931 2.74356 2.28710 2.67271 2.79703 2.60080 2.78572 2.56093 2.41175 2.64145 2.89221 2.88152 2.06971 2.06502 2.88139 2.06975 2.06491 2.05496 2.07281 2.05633 2.07065 2.64787 2.63656 2.63949 2.04119 2.61005 2.65338 2.62673 2.04536 2.87195 2.06766 2.05836 2.05553 2.06249 2.05729 1.58058 1.80059 2.04055 1.98980 1.97385 2.08999 2.01975 2.02018 2.12688 2.10539 1.93217 1.91914 1.93431 1.90770 1.89083 1.87857 1.92310 1.92087 1.93534 1.90833 1.89500 1.88040 1.91990 1.85997 1.89466 1.94809 1.93905 1.89974 1.91669 1.85967 1.88718 1.95785 1.93813 1.90143 1.91923 2.21839 2.14556 2.16248 1.90778 2.21283 2.12313 2.11016 2.04836 2.13521 2.03546 2.11245 2.07734 2.07143 2.13433 2.15567 2.07429 2.05319 2.07507 2.09139 2.11670 2.10555 2.05761 2.12001 2.01284 1.80756 1.94379 1.86037 1.94826 1.87858 2.16589 1.93451 2.18201 1.83947 1.91008 1.93210 1.92998 1.93366 1.91730 -0.10709 3.03582 3.11512 -0.01274 -0.00581 3.12615 1.29684 -2.96087 -0.94661 0.04744 -3.05388 -2.97491 1.23248 -0.88327 0.94046 -2.68999 -2.87664 -0.22390 -0.92259 -3.03713 1.20244 2.94313 0.82860 -1.21501 0.19987 -2.94297 2.62343 -0.51941 -0.92870 -3.05299 1.18854 2.73422 0.60993 -1.43173 0.13169 -2.99568 2.75185 -0.37552 -0.09627 3.04679 -1.11950 2.08323 -0.97553 1.13026 -3.07405 1.13422 -3.04317 -0.96430 -3.07412 -0.96832 1.11055 0.94807 3.00892 -1.15032 -1.16845 0.89241 3.01634 3.07242 -1.14991 0.97403 0.93240 2.99689 -1.15397 -1.18092 0.88358 3.01590 3.05506 -1.16363 0.96869 -3.10548 0.02378 -0.02295 3.10631 -0.05467 3.10134 -3.13766 0.01835 -3.13828 0.01284 0.01619 -3.11588 -3.13113 0.00226 -0.00391 3.12948 0.00537 -3.12993 3.13790 0.00260 3.14075 -0.00698 0.00749 -3.14024 -2.40669 0.77562 1.88128 -1.21959 -0.16546 3.01685 -0.00000 -0.00001 -0.00002 -0.00001 -0.00000 -0.00002 -0.00000 -0.00002 -0.00000 0.00001 -0.00002 -0.00001 -0.00003 -0.00001 0.00001 0.00002 -0.00000 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 0.00001 0.00001 -0.00001 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 0.00001 -0.00000 -0.00001 -0.00002 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -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 0.00000 0.00000 -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 0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 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 0.00001 0.00001 -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 0.00001 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 0.00001 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 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00011 -0.00001 -0.00005 -0.00005 0.00001 -0.00007 -0.00000 0.00002 -0.00013 -0.00009 -0.00020 -0.00002 0.00004 0.00008 -0.00003 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00004 0.00000 0.00002 0.00004 -0.00002 0.00000 -0.00002 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 0.00002 0.00026 0.00015 0.00025 0.00019 -0.00006 -0.00009 0.00005 -0.00007 0.00001 0.00002 0.00003 -0.00001 0.00002 -0.00000 -0.00002 0.00002 0.00004 -0.00004 0.00001 0.00005 -0.00001 -0.00001 0.00003 -0.00004 -0.00002 0.00009 -0.00004 0.00003 -0.00003 -0.00003 -0.00001 -0.00006 0.00003 0.00003 0.00003 0.00000 -0.00003 0.00011 -0.00010 -0.00002 0.00002 0.00004 -0.00006 0.00003 -0.00002 -0.00001 -0.00001 -0.00000 0.00001 0.00002 -0.00003 0.00000 0.00002 0.00001 -0.00003 0.00010 0.00001 0.00003 -0.00006 -0.00006 -0.00001 -0.00001 0.00003 -0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00003 0.00011 -0.00002 0.00009 -0.00036 -0.00040 0.00028 0.00026 0.00026 0.00044 0.00037 -0.00052 -0.00054 -0.00053 -0.00076 -0.00071 0.00016 0.00021 0.00043 0.00036 0.00040 -0.00052 -0.00058 -0.00055 -0.00012 -0.00020 0.00086 0.00078 0.00060 0.00061 0.00063 0.00053 0.00054 0.00056 -0.00020 -0.00008 -0.00006 0.00006 -0.00045 -0.00036 0.00099 0.00108 -0.00020 -0.00017 -0.00016 -0.00020 -0.00017 -0.00017 -0.00016 -0.00013 -0.00012 0.00000 0.00005 0.00002 0.00001 0.00006 0.00003 -0.00002 0.00002 -0.00001 -0.00007 -0.00008 -0.00015 -0.00007 -0.00008 -0.00014 -0.00007 -0.00009 -0.00015 0.00004 -0.00008 -0.00005 -0.00016 -0.00003 -0.00003 0.00005 0.00005 -0.00004 -0.00000 0.00008 0.00012 -0.00000 -0.00001 -0.00000 -0.00001 0.00004 0.00008 0.00001 0.00005 -0.00001 -0.00005 -0.00000 -0.00004 -0.00011 -0.00018 -0.00013 -0.00020 -0.00004 -0.00012 -0.00001 0.00002 -0.00011 -0.00001 -0.00005 -0.00005 0.00001 -0.00007 -0.00000 0.00002 -0.00013 -0.00009 -0.00020 -0.00002 0.00004 0.00008 -0.00003 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00004 0.00000 0.00002 0.00004 -0.00002 0.00000 -0.00002 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 0.00002 0.00026 0.00015 0.00025 0.00019 -0.00006 -0.00009 0.00005 -0.00007 0.00001 0.00002 0.00003 -0.00001 0.00002 -0.00000 -0.00002 0.00002 0.00004 -0.00004 0.00001 0.00005 -0.00001 -0.00001 0.00003 -0.00004 -0.00002 0.00009 -0.00004 0.00003 -0.00003 -0.00003 -0.00001 -0.00006 0.00003 0.00003 0.00003 0.00000 -0.00003 0.00011 -0.00010 -0.00002 0.00002 0.00004 -0.00006 0.00003 -0.00002 -0.00001 -0.00001 -0.00000 0.00001 0.00002 -0.00003 0.00000 0.00002 0.00001 -0.00003 0.00010 0.00001 0.00003 -0.00006 -0.00006 -0.00001 -0.00001 0.00003 -0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00003 0.00011 -0.00002 0.00009 -0.00036 -0.00040 0.00028 0.00026 0.00026 0.00044 0.00037 -0.00052 -0.00054 -0.00053 -0.00076 -0.00071 0.00016 0.00021 0.00043 0.00036 0.00040 -0.00052 -0.00058 -0.00055 -0.00012 -0.00020 0.00086 0.00078 0.00060 0.00061 0.00063 0.00053 0.00054 0.00056 -0.00020 -0.00008 -0.00006 0.00006 -0.00045 -0.00036 0.00099 0.00108 -0.00020 -0.00017 -0.00016 -0.00020 -0.00017 -0.00017 -0.00016 -0.00013 -0.00012 0.00000 0.00005 0.00002 0.00001 0.00006 0.00003 -0.00002 0.00002 -0.00001 -0.00007 -0.00009 -0.00015 -0.00007 -0.00008 -0.00014 -0.00007 -0.00009 -0.00015 0.00004 -0.00008 -0.00005 -0.00016 -0.00003 -0.00003 0.00005 0.00005 -0.00004 -0.00000 0.00008 0.00012 -0.00000 -0.00001 -0.00000 -0.00001 0.00004 0.00008 0.00001 0.00005 -0.00001 -0.00005 -0.00000 -0.00004 -0.00011 -0.00018 -0.00013 -0.00020 -0.00004 -0.00012 3.33014 3.39387 3.41004 3.37847 3.44827 2.56526 2.30104 2.52923 2.74356 2.28713 2.67258 2.79694 2.60059 2.78569 2.56097 2.41183 2.64142 2.89221 2.88152 2.06971 2.06501 2.88138 2.06975 2.06490 2.05495 2.07281 2.05632 2.07065 2.64788 2.63658 2.63945 2.04120 2.61007 2.65342 2.62671 2.04536 2.87193 2.06766 2.05836 2.05552 2.06248 2.05727 1.58059 1.80058 2.04057 1.99007 1.97400 2.09024 2.01995 2.02011 2.12679 2.10544 1.93210 1.91915 1.93433 1.90773 1.89083 1.87859 1.92309 1.92085 1.93536 1.90836 1.89496 1.88041 1.91995 1.85996 1.89465 1.94813 1.93901 1.89972 1.91677 1.85963 1.88721 1.95781 1.93809 1.90141 1.91917 2.21842 2.14559 2.16251 1.90779 2.21279 2.12325 2.11006 2.04834 2.13523 2.03549 2.11239 2.07737 2.07141 2.13432 2.15566 2.07429 2.05320 2.07510 2.09136 2.11670 2.10557 2.05761 2.11998 2.01294 1.80757 1.94381 1.86031 1.94820 1.87857 2.16588 1.93455 2.18199 1.83946 1.91009 1.93210 1.92999 1.93365 1.91730 -0.10706 3.03593 3.11510 -0.01265 -0.00617 3.12576 1.29712 -2.96061 -0.94635 0.04788 -3.05352 -2.97543 1.23194 -0.88380 0.93969 -2.69070 -2.87648 -0.22369 -0.92217 -3.03677 1.20284 2.94261 0.82801 -1.21556 0.19974 -2.94317 2.62429 -0.51862 -0.92810 -3.05238 1.18917 2.73474 0.61047 -1.43117 0.13150 -2.99576 2.75179 -0.37546 -0.09671 3.04644 -1.11851 2.08431 -0.97574 1.13009 -3.07421 1.13401 -3.04335 -0.96447 -3.07428 -0.96845 1.11043 0.94807 3.00897 -1.15031 -1.16843 0.89246 3.01637 3.07240 -1.14989 0.97402 0.93232 2.99681 -1.15412 -1.18098 0.88350 3.01576 3.05499 -1.16371 0.96855 -3.10544 0.02370 -0.02299 3.10614 -0.05470 3.10131 -3.13761 0.01839 -3.13831 0.01283 0.01627 -3.11576 -3.13113 0.00225 -0.00391 3.12947 0.00541 -3.12984 3.13790 0.00266 3.14074 -0.00703 0.00748 -3.14028 -2.40680 0.77544 1.88115 -1.21979 -0.16550 3.01674 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000005 0.003271 0.000840 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -4.221994e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 689 A 664 A 664 1065 689 104 104 2771.5734947521 40 40 40 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 -0.0492758581 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 6.622291 0.000000 3.165193 5.416473 0.000000 5.059509 4.555898 5.934403 0.000000 9.181897 2.681488 7.602589 7.005782 0.000000 6.659132 3.772073 3.880168 6.888788 4.781904 0.000000 5.791260 4.413426 3.215272 7.259489 5.622028 2.252209 0.000000 8.088526 2.609104 6.929177 4.683822 3.509321 4.999142 6.448434 0.000000 8.871798 2.590410 7.431961 5.850724 2.301197 4.873347 6.306665 1.414338 0.000000 5.956915 2.760380 5.252784 2.772506 5.013229 4.719731 5.788030 2.330819 3.530186 0.000000 10.223556 5.019691 8.981905 6.428808 5.067887 6.755229 8.555577 2.461689 2.851062 4.291601 0.000000 10.886141 5.007512 9.373199 7.400870 4.260132 6.612408 8.406528 2.877108 2.453997 5.096134 1.530490 0.000000 8.745517 3.960977 7.488217 5.260877 4.697031 5.547567 7.299322 1.480125 2.427864 2.876475 1.524836 2.513515 0.000000 10.305903 3.983184 8.892417 6.937983 2.905284 6.151329 7.654866 2.446071 1.474137 4.763684 2.505552 1.524765 2.920830 0.000000 6.728541 1.795951 5.705167 3.689398 3.759227 4.348780 5.505938 1.376282 2.328404 1.276242 3.747666 4.225215 2.471119 3.652454 0.000000 8.401648 1.804576 6.926351 5.936368 1.217654 4.358203 5.415539 2.345663 1.355186 3.823562 4.203007 3.706642 3.615969 2.473598 2.558383 0.000000 4.560050 3.083002 4.119560 2.372175 5.677296 4.559611 5.172592 3.610580 4.627760 1.397796 5.677304 6.416163 4.230359 5.973737 2.323880 4.590488 0.000000 4.035543 3.303717 2.811502 3.631836 5.810805 3.537919 4.013252 4.311467 5.080847 2.443855 6.399307 6.960988 4.898201 6.516833 3.038496 4.849774 1.401194 0.000000 3.994932 4.045809 4.577209 1.357503 6.680019 5.801195 6.059035 4.633327 5.706511 2.429746 6.617515 7.467476 5.262519 6.977321 3.401660 5.631970 1.395208 2.388932 0.000000 2.756633 4.355766 1.787815 4.147820 6.864982 4.120687 3.927670 5.678238 6.393902 3.730927 7.792009 8.346594 6.288532 7.848358 4.366117 6.013653 2.451139 1.396757 2.790362 0.000000 2.707288 4.943741 4.065050 2.355916 7.620048 6.202597 6.037189 5.916424 6.898364 3.705114 7.959760 8.767052 6.565945 8.228816 4.616980 6.662271 2.431665 2.778154 1.381178 2.437478 0.000000 1.762236 5.058691 2.755026 3.620964 7.689433 5.479409 5.070550 6.341960 7.180619 4.195466 8.463151 9.143486 6.990531 8.600052 4.991147 6.813884 2.798332 2.396258 2.386421 1.404111 1.390004 0.000000 4.941517 5.031831 1.824774 6.642799 6.781680 2.355514 2.426018 6.343402 6.637832 5.160863 8.202654 8.408789 6.785829 8.030910 5.345352 6.185092 4.422201 3.036960 5.338102 2.830593 5.258617 4.164043 0.000000 5.697759 4.188314 2.830587 6.826180 5.567714 1.338452 1.210284 5.830872 5.829311 5.104119 7.799810 7.759531 6.493432 7.193544 4.926146 5.163384 4.570214 3.334947 5.607436 3.454019 5.712546 4.773149 1.519771 0.000000 7.726336 3.646617 5.116113 7.552253 3.824235 1.451829 2.690596 4.990256 4.458452 5.294116 6.681068 6.222499 5.699884 5.582442 4.584189 3.740257 5.356293 4.563549 6.599339 5.246503 7.115187 6.517729 3.713419 2.378763 0.000000 10.417875 5.278484 9.481142 6.214603 5.394457 7.509628 9.155593 2.757590 3.254256 4.475528 1.095244 2.164789 2.151473 2.787322 3.989036 4.537953 5.868195 6.779772 6.620435 8.147199 7.996185 8.660759 8.870488 8.467031 7.425196 0.000000 10.784040 5.952628 9.480406 7.050983 6.038756 7.282978 9.214394 3.395447 3.840918 4.937031 1.092763 2.173903 2.137215 3.462195 4.578662 5.188368 6.294130 6.966050 7.234102 8.344350 8.557506 9.038000 8.642030 8.364934 7.304562 1.766021 0.000000 10.951118 5.192213 9.153512 7.880575 4.365581 6.131487 8.070050 3.283387 2.756964 5.357379 2.166068 1.095266 2.796553 2.151882 4.504009 3.885360 6.600359 6.940329 7.775771 8.305737 9.014936 9.237375 8.013276 7.365255 5.727967 3.069964 2.485210 0.000000 11.928695 5.966976 10.463032 8.255947 4.946162 7.648076 9.427394 3.864136 3.389348 6.091064 2.174599 1.092702 3.468424 2.140188 5.231741 4.560359 7.433763 8.032394 8.425729 9.418714 9.748096 10.181243 9.490485 8.811466 7.175107 2.483140 2.547312 1.767171 0.000000 8.347821 4.366640 7.394751 4.606987 5.544050 6.012649 7.660163 2.071531 3.321209 2.551781 2.174718 3.467678 1.087436 3.876070 2.635679 4.391609 3.877943 4.721874 4.736224 6.059764 6.054265 6.605931 6.902264 6.816272 6.371334 2.451867 2.527950 3.816978 4.312880 0.000000 8.694140 4.141233 7.091052 5.789875 4.830167 4.900824 6.846686 2.104105 2.750493 3.172430 2.175427 2.820707 1.096885 3.360031 2.820292 3.809447 4.363332 4.731776 5.555222 6.101670 6.757617 6.977859 6.183979 5.940295 5.133284 3.069390 2.460382 2.660494 3.828180 1.776606 0.000000 10.849903 4.335035 9.256749 7.795833 2.543540 6.214095 7.650207 3.333100 2.066664 5.580920 3.465980 2.182099 3.875425 1.088163 4.389100 2.586891 6.690577 7.082055 7.740750 8.363523 8.926775 9.191561 8.280053 7.289211 5.411938 3.813812 4.315539 2.458436 2.544867 4.883012 4.123064 0.000000 10.512426 4.255954 9.400079 6.779877 3.310531 6.947514 8.277996 2.760022 2.092572 4.966990 2.811511 2.173837 3.357805 1.095740 3.908799 2.912031 6.182615 6.907274 7.010964 8.213722 8.289288 8.811868 8.710742 7.887372 6.402563 2.648836 3.819663 3.068186 2.460725 4.121676 4.054147 1.777330 0.000000 4.915854 3.127335 2.994549 4.484976 5.331425 2.592720 3.562624 4.009575 4.611909 2.628340 5.990679 6.412237 4.507811 6.039132 2.916241 4.410938 2.118145 1.080152 3.352988 2.161783 3.857452 3.389933 2.536577 2.675090 3.680902 6.525005 6.518761 6.248637 7.502325 4.520956 4.140726 6.522515 6.581863 0.000000 2.847487 5.814787 4.914662 2.583420 8.461039 7.265088 6.972444 6.741091 7.752791 4.565755 8.721945 9.586835 7.388690 9.029919 5.486793 7.521691 3.404247 3.860417 2.136885 3.422644 1.082357 2.160051 6.252085 6.726460 8.149195 8.654599 9.318528 9.907899 10.528785 6.803200 7.667516 9.756272 8.992292 4.939499 0.000000 5.476009 6.042354 2.337436 7.683462 7.608789 2.965519 2.784107 7.351570 7.575825 6.234511 9.118318 9.268308 7.732977 8.931687 6.406534 7.102942 5.495363 4.104378 6.362561 3.741385 6.173078 4.980539 1.094157 2.111049 4.219913 9.838415 9.504894 8.788594 10.337406 7.874847 7.053125 9.114206 9.663025 3.609831 7.118825 0.000000 5.322975 5.028363 2.442297 6.413947 6.786539 2.416365 3.292644 5.885670 6.298669 4.714303 7.534686 7.842585 6.115396 7.644121 4.992326 6.066824 4.143418 2.857106 5.173099 2.984385 5.275312 4.338815 1.089237 2.171721 3.868153 8.247536 7.872342 7.413724 8.923105 6.185234 5.437032 7.974835 8.361159 2.189397 6.302978 1.762307 0.000000 8.379060 3.637926 5.835619 7.610248 3.430191 2.032094 3.730049 4.424348 3.780167 5.122299 5.833995 5.280358 4.990373 4.766176 4.304395 3.301046 5.460268 4.860243 6.781339 5.762673 7.476957 7.026401 4.383505 3.240143 1.087738 6.641969 6.414532 4.708680 6.207891 5.771503 4.375262 4.575815 5.678048 3.909190 8.522107 4.940799 4.286631 0.000000 8.344012 4.678675 5.574061 8.584168 4.563695 2.086558 2.837957 6.042695 5.423296 6.367906 7.614155 7.049812 6.700065 6.437001 5.675420 4.677173 6.366419 5.468749 7.582868 5.993436 7.999874 7.285625 4.076903 2.743942 1.091421 8.397622 8.192390 6.465825 7.949084 7.399800 6.071342 6.138275 7.289328 4.587108 9.026335 4.318412 4.350245 1.791364 0.000000 7.461243 3.038202 5.159482 7.177791 3.231388 2.100110 2.563667 4.843387 4.251208 5.139672 6.772571 6.299618 5.802628 5.421136 4.337646 3.262021 5.146155 4.475061 6.279396 5.120861 6.778642 6.261605 4.071337 2.623897 1.088670 7.386924 7.524598 5.973604 7.234144 6.455292 5.427949 5.235951 6.103615 3.778866 7.759745 4.687026 4.378088 1.791378 1.784223 0.000000 C15H15ClFN3O3S2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 388.7602031999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;4;8;9;10;5;6;7;2;3;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nCl0S0S0F0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.2156,-1.2591,-.4494;1.1707,.206,-1.4104;-3.6942,1.2546,.7277;-.8354,-3.79,-.5362;3.3484,1.6031,-2.1149;-.1989,2.9378,.801;-1.7919,3.4039,-.7214;2.8421,-.9845,.2011;3.5553,.0748,-.4069;.6458,-1.6972,.5189;4.799,-1.5382,1.588;5.5381,-.3456,.9765;3.2924,-1.3035,1.5744;5.0218,-.0727,-.432;1.497,-.9664,-.0896;2.8885,.7575,-1.3691;-.7218,-1.5599,.2644;-1.4108,-.3779,.5668;-1.4682,-2.627,-.2362;-2.7849,-.2397,.3579;-2.8292,-2.5375,-.454;-3.4793,-1.3446,-.1602;-2.4093,2.371,1.3852;-1.459,2.9497,.3499;.8057,3.565,-.0388;5.0286,-2.4491,1.0248;5.1124,-1.7007,2.6222;5.3904,.5455,1.5959;6.6121,-.5391,.9222;2.7458,-2.1919,1.8816;3.0165,-.4718,2.2343;5.4195,.853,-.843;5.2699,-.898,-1.1088;-.8272,.4291,.9852;-3.3673,-3.387,-.8545;-2.9817,3.2119,1.7883;-1.8701,1.9119,2.2128;1.7615,3.3009,.4081;.6634,4.6471,-.0287;.7406,3.1931,-1.0599; 0.2743917 0.1189853 0.0938756 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= 664 RedAO= T EigKep= 1.63D-06 NBF= 664 NBsUse= 662 1.00D-06 EigRej= 5.82D-07 NBFU= 662 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= 682 680 680 682 682 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -2327.40672095560 -2327.40672096 1 2.320979606143e+03 -1.103252982204e+04 3.612619077684e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830187379 LenY= 2829711969 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= 40. Will process 41 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) 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. 12376 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 2831155200 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= 750000000 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 5.80D-14 1.00D-09 XBig12= 3.56D+02 8.53D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 5.80D-14 1.00D-09 XBig12= 5.53D+01 9.91D-01. 120 vectors produced by pass 2 Test12= 5.80D-14 1.00D-09 XBig12= 6.35D-01 5.78D-02. 120 vectors produced by pass 3 Test12= 5.80D-14 1.00D-09 XBig12= 3.85D-03 4.92D-03. 120 vectors produced by pass 4 Test12= 5.80D-14 1.00D-09 XBig12= 1.56D-05 3.68D-04. 113 vectors produced by pass 5 Test12= 5.80D-14 1.00D-09 XBig12= 3.56D-08 1.72D-05. 59 vectors produced by pass 6 Test12= 5.80D-14 1.00D-09 XBig12= 5.50D-11 5.92D-07. 3 vectors produced by pass 7 Test12= 5.80D-14 1.00D-09 XBig12= 7.63D-14 2.45D-08. 1 vectors produced by pass 8 Test12= 5.80D-14 1.00D-09 XBig12= 1.10D-16 1.30D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 776 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 358.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 458.948 18.574 347.223 8.264 -9.695 269.988 480.764 10.546 401.491 15.020 -14.903 324.159 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT117393.400S 2024-09-27T18:41:25.000 -101.56573 -88.89272 -88.87255 -24.70160 -19.18505 -19.12902 -19.12866 -14.40597 -14.40209 -14.32175 -10.32439 -10.32175 -10.30270 -10.27017 -10.25214 -10.23540 -10.23284 -10.22299 -10.22272 -10.21952 -10.21668 -10.20005 -10.19663 -10.17643 -10.17582 -9.48030 -7.97962 -7.95807 -7.24484 -7.23512 -7.23486 -5.94274 -5.93953 -5.93418 -5.92229 -5.91808 -5.91169 -1.23896 -1.12499 -1.09632 -1.05266 -1.03826 -0.96898 -0.91294 -0.88554 -0.85296 -0.84189 -0.82736 -0.79066 -0.77722 -0.75973 -0.73635 -0.72576 -0.68223 -0.67681 -0.66126 -0.63941 -0.61698 -0.60218 -0.57550 -0.56417 -0.55481 -0.53396 -0.52644 -0.52009 -0.50873 -0.50467 -0.50070 -0.49488 -0.49033 -0.48371 -0.47298 -0.47130 -0.46006 -0.45519 -0.45273 -0.44934 -0.44034 -0.43869 -0.43126 -0.41574 -0.41420 -0.41142 -0.40023 -0.39206 -0.38508 -0.37710 -0.37340 -0.36470 -0.35702 -0.35212 -0.34880 -0.34288 -0.32706 -0.32456 -0.32378 -0.32084 -0.30560 -0.29977 -0.29270 -0.28505 -0.25610 -0.23521 -0.22375 -0.04285 -0.03208 -0.02480 -0.02351 -0.01475 -0.00819 -0.00145 0.00124 0.00789 0.01375 0.01860 0.02120 0.02507 0.03396 0.03479 0.03814 0.03847 0.04291 0.04888 0.05227 0.05697 0.06198 0.06385 0.06740 0.06985 0.07130 0.07582 0.07598 0.08011 0.08221 0.08508 0.08792 0.08962 0.09336 0.09891 0.10223 0.10253 0.10535 0.10749 0.11216 0.11726 0.11895 0.12034 0.12375 0.12812 0.13074 0.13427 0.13498 0.13930 0.14283 0.14408 0.14535 0.14883 0.15109 0.15200 0.15577 0.15783 0.16052 0.16715 0.16914 0.17206 0.17346 0.17859 0.18041 0.18546 0.18733 0.18947 0.19087 0.19526 0.19630 0.19918 0.20025 0.20425 0.20473 0.20862 0.21175 0.21356 0.22091 0.22199 0.22512 0.22663 0.22838 0.23020 0.23197 0.23551 0.23745 0.23844 0.24033 0.24515 0.24738 0.25144 0.25319 0.25822 0.25910 0.26235 0.26401 0.26602 0.27055 0.27492 0.27831 0.28012 0.28183 0.28380 0.28814 0.29105 0.29564 0.29960 0.30089 0.30259 0.30432 0.30908 0.31429 0.31688 0.31999 0.32212 0.32785 0.33249 0.33789 0.34255 0.34671 0.35025 0.35056 0.35331 0.35612 0.35962 0.36332 0.36629 0.36980 0.37563 0.38111 0.38236 0.38683 0.39354 0.39587 0.40303 0.40755 0.40975 0.41617 0.41787 0.42244 0.42545 0.43139 0.43908 0.44647 0.45444 0.45671 0.46135 0.46387 0.46774 0.47529 0.47827 0.48854 0.49612 0.50252 0.51420 0.51534 0.52277 0.53760 0.53937 0.54715 0.55159 0.55596 0.55786 0.56419 0.56614 0.57000 0.57467 0.58473 0.58833 0.59329 0.59936 0.60150 0.61292 0.61788 0.62027 0.62904 0.63540 0.63636 0.64642 0.65309 0.66095 0.66883 0.67349 0.67507 0.68237 0.68944 0.68992 0.69898 0.70119 0.70983 0.71362 0.71627 0.72182 0.72352 0.73201 0.73458 0.74152 0.74462 0.74652 0.75098 0.75738 0.76070 0.76613 0.76877 0.78125 0.78634 0.79374 0.79482 0.81127 0.81900 0.82788 0.83510 0.83953 0.84841 0.85114 0.85370 0.85888 0.86295 0.86841 0.88213 0.88352 0.89047 0.89620 0.90421 0.90488 0.90778 0.91125 0.91889 0.92685 0.93404 0.93916 0.95107 0.95477 0.96256 0.96412 0.97797 0.97985 1.00035 1.00365 1.00605 1.01278 1.02711 1.03072 1.03550 1.04870 1.06109 1.07015 1.07157 1.07596 1.08656 1.10194 1.11008 1.11246 1.12435 1.13685 1.15015 1.15330 1.16592 1.17085 1.18002 1.18715 1.19343 1.19818 1.21661 1.22816 1.22973 1.23923 1.24274 1.25215 1.26060 1.27644 1.28343 1.28791 1.28976 1.29222 1.29960 1.31837 1.33768 1.35470 1.36271 1.36735 1.37425 1.39521 1.40857 1.42472 1.42713 1.44597 1.45561 1.46907 1.47466 1.48789 1.48971 1.49831 1.51376 1.52374 1.52565 1.53946 1.54888 1.55406 1.55879 1.56466 1.56979 1.57579 1.57877 1.58955 1.60174 1.60691 1.61341 1.61490 1.62439 1.63009 1.63503 1.64939 1.65665 1.66352 1.66619 1.67064 1.68020 1.68636 1.69303 1.70833 1.71749 1.72053 1.73595 1.74042 1.74273 1.74960 1.76256 1.76570 1.77043 1.77654 1.78218 1.78303 1.79874 1.80035 1.80332 1.81365 1.83183 1.83558 1.84037 1.85324 1.85909 1.86854 1.88095 1.88842 1.89738 1.90471 1.92566 1.92827 1.94621 1.95443 1.97283 1.98144 1.99455 2.00557 2.01228 2.01940 2.02923 2.04313 2.06043 2.06584 2.07946 2.08582 2.09539 2.10796 2.11222 2.12077 2.13364 2.15269 2.16771 2.17536 2.18289 2.18399 2.19409 2.20557 2.20634 2.21434 2.23348 2.27066 2.27895 2.28044 2.28747 2.29003 2.30574 2.32620 2.35245 2.37902 2.38159 2.40936 2.42136 2.44274 2.45004 2.46369 2.48924 2.50047 2.51111 2.51354 2.52305 2.53157 2.54199 2.55021 2.55608 2.55947 2.57788 2.59947 2.60517 2.63511 2.64653 2.65574 2.66160 2.66450 2.66980 2.67355 2.68265 2.70913 2.71593 2.73429 2.74659 2.75029 2.75963 2.78273 2.79382 2.79680 2.80970 2.81324 2.81740 2.82323 2.83577 2.83774 2.84334 2.85292 2.85568 2.87040 2.87633 2.89064 2.89204 2.90936 2.91776 2.92704 2.93528 2.97004 2.99179 2.99512 3.00223 3.03168 3.03487 3.04449 3.07262 3.07802 3.09920 3.10833 3.12280 3.14639 3.16529 3.16961 3.18669 3.22407 3.22748 3.23081 3.23860 3.28326 3.33436 3.33572 3.36622 3.37110 3.38591 3.42381 3.47099 3.50355 3.53919 3.57667 3.57766 3.58923 3.61812 3.64070 3.68697 3.73420 3.74593 3.76909 3.78256 3.79156 3.80665 3.82143 3.83977 3.84196 3.86622 3.88006 3.92954 3.96767 3.97155 3.99210 4.03179 4.04381 4.05899 4.10404 4.12008 4.14264 4.15040 4.16286 4.18482 4.30701 4.33209 4.43470 4.76937 4.82893 4.86772 4.90749 5.06261 5.07142 5.07510 5.08442 5.20216 5.20829 5.31087 5.37018 5.60675 5.77614 5.87193 6.34448 6.46664 6.74731 7.97716 7.98965 9.78124 17.32891 17.35578 17.49374 17.53152 17.53891 17.55597 23.47079 23.81706 23.82343 23.84604 23.85368 23.86215 23.86984 23.89855 23.91829 23.92297 23.93417 23.94625 23.99935 24.06749 24.14383 25.84600 26.20952 26.62535 35.48748 35.52426 35.71157 49.89008 49.99519 50.00639 66.80512 189.15305 189.16846 215.77483 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 Cl S S F O O O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.432182 1.003374 -0.494637 -0.193456 -0.354201 -0.028076 -0.292592 0.460708 0.204863 0.114601 -0.333076 -0.371563 -0.161153 -0.174877 -1.205246 -0.512384 -0.255843 0.114346 -0.405857 -0.094335 -0.050138 0.312956 -0.325061 -0.116936 -0.257614 0.175689 0.185398 0.172183 0.183934 0.213294 0.185257 0.207418 0.197556 0.187082 0.191437 0.271512 0.253638 0.187797 0.187956 0.183865 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Cl S S F O O O N N N C C C C C C C C C C C C C C C 0.432182 1.003374 -0.494637 -0.193456 -0.354201 -0.028076 -0.292592 0.460708 0.204863 0.114601 0.028010 -0.015447 0.237398 0.230097 -1.205246 -0.512384 -0.255843 0.301429 -0.405857 -0.094335 0.141298 0.312956 0.200090 -0.116936 0.302004 -0.00000 3.38433698e+00 -9.18061045e-02 2.64267735e+00 4.58948271e+02 1.85737134e+01 3.47222564e+02 8.26375852e+00 -9.69540428e+00 2.69988336e+02 -1.1920 0.0017 0.0021 0.0026 8.7205 10.9104 20.6581 30.2421 31.2694 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.4025 29.9732 31.2400 42.0944 47.5741 71.5768 75.1550 89.6760 109.0696 116.8767 139.5708 156.5427 170.8638 177.9041 183.6865 212.8818 235.7500 249.3227 254.3354 290.8633 301.7317 306.4152 323.5906 341.1658 363.7001 382.6274 392.1799 403.1516 411.5411 433.5041 459.1873 464.8322 481.6212 531.4717 561.2878 579.3485 580.7187 597.6221 610.8337 637.1512 639.0012 661.9957 686.0693 716.4153 730.1283 746.5508 776.2209 829.8940 849.4749 858.1437 866.7674 880.6413 892.6494 903.2052 920.0653 928.6424 938.8284 960.4280 993.0175 999.8933 1082.6782 1094.8048 1133.6591 1136.2874 1158.8439 1162.2549 1170.8710 1173.8595 1189.0924 1208.6816 1233.9852 1248.3637 1266.3893 1282.1121 1284.9549 1299.3002 1305.6850 1327.6008 1357.3952 1359.3261 1380.2733 1389.3983 1393.0415 1399.6211 1403.9456 1447.4194 1465.4319 1472.1865 1474.9934 1477.3281 1484.6913 1491.6296 1492.6516 1505.8900 1594.2326 1621.1940 1647.4256 1716.4370 1746.2455 3018.8286 3029.8516 3034.7918 3037.8637 3058.6687 3068.1000 3085.8495 3090.4947 3127.5763 3139.7193 3142.2490 3145.3253 3170.8266 3211.5096 3224.7400 6.3383 7.1730 7.0239 8.8198 6.6223 5.8161 4.7031 7.9092 5.1333 6.1907 8.2550 6.2694 4.2004 4.7614 6.4596 1.4801 2.4149 6.3348 6.4745 3.6280 2.9529 5.4427 7.8842 6.5130 10.9909 10.2076 3.3740 4.3266 3.8939 12.2209 4.1165 3.9164 4.9656 5.8902 5.6749 3.5295 4.8247 6.2762 5.8495 8.1414 8.2658 5.9815 7.4493 5.1469 4.3130 5.8571 4.8967 5.7234 1.5128 2.3303 1.8417 4.7920 1.4986 3.0168 2.3448 2.7457 1.7688 5.4189 2.2889 5.5960 1.6882 3.9738 2.1125 2.0184 1.7775 2.6121 1.7079 2.6099 1.4793 1.3891 1.5550 3.4083 2.3539 1.4311 1.4502 3.1454 2.0730 1.6343 3.2767 1.3615 3.6766 1.5575 1.5218 2.4830 1.5624 1.1048 1.1506 1.0871 1.0839 1.0986 1.0883 1.0473 1.0932 2.7093 8.8321 6.7894 10.6298 11.6733 11.1025 1.0715 1.0700 1.0659 1.0620 1.0306 1.0618 1.0973 1.1035 1.1037 1.0965 1.1057 1.0946 1.1089 1.0932 1.0896 0.0016 0.0038 0.0040 0.0092 0.0088 0.0176 0.0157 0.0375 0.0360 0.0498 0.0947 0.0905 0.0723 0.0888 0.1284 0.0395 0.0791 0.2320 0.2468 0.1808 0.1584 0.3011 0.4864 0.4466 0.8566 0.8805 0.3057 0.4143 0.3886 1.3531 0.5114 0.4986 0.6786 0.9803 1.0534 0.6980 0.9586 1.3207 1.2859 1.9473 1.9886 1.5444 2.0659 1.5564 1.3547 1.9233 1.7383 2.3225 0.6432 1.0111 0.8152 2.1896 0.7035 1.4500 1.1695 1.3951 0.9185 2.9450 1.3298 3.2963 1.1659 2.8063 1.5996 1.5355 1.4064 2.0789 1.3796 2.1189 1.2323 1.1957 1.3951 3.1295 2.2242 1.3860 1.4107 3.1286 2.0822 1.6971 3.5571 1.4822 4.1269 1.7714 1.7400 2.8658 1.8144 1.3637 1.4559 1.3881 1.3894 1.4126 1.4135 1.3729 1.4350 3.6199 13.2256 10.5137 16.9976 20.2628 19.9473 5.7535 5.7874 5.7841 5.7744 5.6806 5.8890 6.1566 6.2096 6.3608 6.3683 6.4321 6.3805 6.5688 6.6431 6.6757 0.8138 0.7238 0.2038 0.9188 5.9361 0.4487 0.0503 0.1446 2.4284 5.9634 1.5265 1.4167 1.6721 2.8838 1.4664 0.3772 7.7152 1.6889 12.3041 43.4752 7.7884 4.1657 35.6630 7.7437 1.0743 2.6364 43.8670 3.6719 14.2807 16.1813 1.7560 22.8156 8.5353 4.9113 13.4623 10.7357 15.9917 6.1845 34.7091 21.4544 11.1002 27.7396 39.5730 15.9590 1.8919 116.3602 5.3020 76.3393 6.4051 50.0823 16.4958 21.8331 49.1761 55.2271 3.3362 9.5536 6.7398 46.2418 1.6613 34.4529 0.6071 11.7588 73.2760 30.5271 318.8501 73.3931 206.6746 53.1038 39.9623 4.0239 202.2016 556.3164 173.5825 8.9501 45.4766 10.4017 88.9270 80.5688 66.2798 0.5123 18.5951 2.0279 12.4927 5.4342 29.4580 55.3723 25.5083 12.5939 22.9460 17.8021 36.2201 21.0926 14.7849 299.1871 27.9534 433.8024 2242.8495 524.1166 489.5164 38.5594 31.1730 8.9168 74.3281 26.9329 3.4563 39.1374 58.4612 2.9227 5.9354 24.7781 4.7379 9.2251 3.2523 3.7105 0.02 0.04 -0.10 -0.04 -0.12 -0.06 0.00 0.01 -0.01 0.01 0.01 -0.00 -0.06 -0.14 -0.18 0.04 -0.11 0.12 0.08 0.06 0.12 -0.01 0.03 0.02 -0.03 -0.01 -0.07 -0.00 0.01 0.07 -0.01 0.21 0.09 -0.03 0.17 -0.02 -0.02 0.17 0.06 -0.03 0.02 -0.05 -0.01 -0.02 0.02 -0.05 -0.09 -0.11 -0.00 -0.00 0.04 -0.01 -0.00 0.04 0.01 0.01 0.00 0.00 0.01 0.00 0.01 0.02 -0.04 0.01 0.02 -0.04 -0.01 -0.01 0.06 0.04 -0.02 0.11 0.09 -0.14 0.16 0.02 0.16 0.19 -0.02 0.32 0.11 -0.06 0.22 -0.10 -0.03 0.19 0.01 0.00 0.18 0.14 -0.05 0.23 -0.03 -0.05 -0.01 -0.14 -0.01 -0.04 0.04 -0.01 -0.02 0.07 0.02 0.03 -0.07 -0.01 -0.01 0.05 -0.05 -0.04 0.08 0.06 -0.22 0.16 0.16 -0.13 0.20 0.07 -0.10 0.14 -0.00 0.07 0.04 0.02 -0.05 -0.03 0.03 -0.03 0.22 -0.01 0.06 -0.24 0.02 -0.04 -0.00 0.03 -0.01 -0.14 -0.10 -0.12 -0.04 0.00 -0.02 0.02 0.00 -0.02 0.02 0.00 -0.04 -0.03 -0.04 0.10 0.13 -0.05 0.09 0.12 -0.05 0.05 0.06 0.01 0.02 0.09 0.01 -0.04 -0.01 0.02 -0.04 -0.00 0.00 -0.01 -0.04 0.01 -0.03 0.06 -0.00 0.04 -0.13 0.01 -0.00 0.08 -0.01 0.06 -0.11 0.00 0.04 -0.00 0.09 -0.02 0.07 -0.00 -0.06 -0.04 -0.05 -0.02 -0.26 0.01 0.08 0.18 -0.08 0.15 0.16 -0.10 0.11 0.08 -0.04 0.12 0.18 -0.03 0.04 0.06 -0.10 0.06 0.01 -0.00 0.02 0.07 0.06 0.00 0.13 0.02 -0.07 0.12 -0.01 0.10 -0.18 0.13 -0.00 0.09 0.17 0.01 0.03 -0.01 0.02 -0.32 -0.08 -0.03 -0.30 -0.13 -0.07 -0.23 -0.05 -0.02 0.16 0.01 -0.00 -0.09 0.07 0.02 -0.08 -0.10 -0.10 0.01 -0.02 0.12 0.07 0.12 -0.05 0.01 0.14 0.02 0.00 -0.02 0.01 -0.05 -0.04 0.06 0.02 -0.01 -0.08 -0.16 -0.07 0.09 0.06 -0.11 0.15 0.14 -0.09 -0.01 -0.03 -0.03 0.15 0.12 -0.01 -0.03 -0.11 -0.02 0.07 0.02 -0.01 -0.06 -0.11 0.02 -0.04 -0.12 -0.06 -0.07 -0.01 0.01 -0.02 -0.05 -0.07 -0.06 0.06 -0.04 -0.03 0.05 0.10 -0.04 -0.04 0.12 -0.02 -0.01 0.14 -0.04 0.05 0.02 0.12 0.05 -0.13 0.07 0.08 -0.21 0.12 0.16 -0.09 0.22 0.21 -0.05 -0.05 -0.09 -0.18 -0.05 -0.02 -0.06 0.19 0.16 0.07 0.18 0.11 0.06 -0.03 -0.18 -0.11 -0.07 0.14 0.13 -0.04 -0.00 0.09 -0.09 -0.06 0.13 -0.07 0.05 0.16 -0.03 0.09 0.14 0.01 0.03 -0.05 -0.10 0.16 0.13 0.04 -0.10 -0.06 -0.01 -0.04 0.02 0.05 -0.05 0.24 -0.13 -0.11 -0.09 -0.02 0.03 -0.12 0.20 0.13 0.02 0.00 -0.01 0.10 -0.07 -0.04 -0.00 0.07 -0.10 -0.08 0.01 0.14 0.02 -0.08 0.07 -0.06 0.09 0.04 0.09 -0.16 0.03 0.03 0.04 -0.07 0.17 -0.07 -0.08 0.00 0.07 -0.10 -0.01 0.06 -0.12 0.01 0.04 -0.05 -0.03 0.02 -0.05 -0.01 -0.01 0.02 -0.03 -0.02 0.03 -0.10 -0.00 0.03 -0.11 0.08 0.07 -0.09 0.00 0.05 -0.10 -0.05 0.23 -0.14 0.09 0.17 0.05 -0.02 -0.01 0.01 -0.15 0.13 -0.13 0.15 0.09 -0.05 0.16 -0.04 0.17 -0.22 -0.03 0.07 -0.23 0.10 -0.01 0.09 -0.16 -0.00 -0.03 0.07 -0.13 -0.04 0.07 -0.10 -0.04 0.01 -0.09 -0.04 0.02 -0.07 0.01 0.11 -0.11 0.06 0.03 0.03 0.02 -0.05 -0.01 -0.02 0.02 0.02 0.00 -0.01 -0.00 -0.03 0.06 -0.04 0.05 0.06 0.02 -0.20 -0.18 -0.15 0.37 0.17 0.01 -0.01 0.00 -0.01 0.02 0.03 0.01 -0.02 0.02 0.03 -0.04 -0.04 0.00 0.01 0.01 0.03 -0.07 -0.02 -0.01 0.06 0.03 0.01 -0.02 0.01 -0.03 0.02 0.04 0.01 -0.02 0.02 0.02 -0.01 0.01 0.01 -0.02 0.04 0.02 -0.00 -0.01 0.01 -0.01 0.02 0.02 0.00 -0.01 0.01 0.01 0.02 -0.05 0.09 0.02 -0.01 -0.19 -0.21 0.05 -0.00 -0.09 0.05 -0.08 -0.05 -0.02 -0.02 0.06 0.01 0.05 0.00 0.05 -0.10 -0.06 0.02 -0.11 0.02 -0.03 0.09 0.07 0.02 0.10 -0.01 0.02 -0.01 -0.01 0.01 -0.01 0.02 -0.01 -0.04 0.08 0.04 -0.03 -0.02 0.01 -0.41 -0.41 0.15 -0.17 0.01 -0.23 0.01 -0.27 0.03 0.06 -0.11 -0.01 0.05 0.03 0.07 -0.04 0.05 -0.09 -0.16 0.15 0.02 -0.02 -0.02 0.02 0.14 -0.00 -0.09 0.06 0.09 -0.00 -0.02 -0.02 0.01 -0.05 -0.05 0.02 -0.10 -0.10 -0.04 0.07 0.07 -0.01 0.02 -0.01 -0.04 0.07 0.02 0.01 -0.08 -0.03 -0.00 -0.03 -0.04 0.01 -0.01 -0.02 0.01 -0.09 -0.04 0.04 -0.06 -0.07 -0.04 -0.10 0.05 0.04 -0.03 -0.03 -0.03 -0.05 0.04 0.01 -0.02 -0.03 0.09 -0.08 0.07 -0.00 0.05 0.06 -0.08 0.25 -0.04 -0.03 0.03 0.15 -0.06 0.16 0.09 -0.01 0.07 -0.08 -0.01 -0.00 0.02 -0.04 0.10 0.07 -0.05 0.12 -0.06 0.03 -0.11 -0.10 -0.01 -0.13 0.03 0.06 -0.06 -0.10 -0.06 -0.05 0.07 0.11 -0.13 0.20 0.16 -0.15 -0.01 -0.04 0.46 -0.01 -0.27 0.23 -0.14 -0.01 0.15 -0.01 -0.02 -0.04 0.04 -0.05 0.12 0.13 0.03 -0.01 -0.04 -0.01 -0.01 -0.11 -0.03 0.03 0.02 0.07 -0.09 -0.06 0.06 0.03 -0.01 -0.03 0.08 0.08 -0.01 0.01 0.00 -0.01 -0.04 -0.02 -0.04 0.06 0.06 0.05 -0.08 -0.12 -0.02 0.19 0.10 -0.03 -0.14 -0.10 -0.03 0.04 0.06 -0.03 0.05 0.05 -0.01 -0.04 -0.01 -0.01 -0.05 0.00 -0.01 -0.03 -0.05 -0.01 -0.03 -0.01 -0.01 -0.02 -0.03 -0.01 -0.03 -0.00 0.06 -0.03 -0.04 0.06 -0.03 -0.04 0.07 -0.05 -0.03 -0.15 -0.03 0.16 0.00 0.16 0.06 0.21 -0.01 -0.19 0.03 -0.21 -0.18 -0.08 0.28 0.23 0.08 0.30 0.01 0.04 -0.22 -0.21 -0.17 -0.23 -0.05 -0.01 -0.06 0.02 -0.01 -0.01 -0.05 0.07 -0.02 -0.04 0.05 -0.04 -0.04 0.08 -0.16 -0.10 0.14 -0.04 0.11 0.01 0.09 -0.07 -0.01 0.06 -0.11 0.07 0.11 -0.08 -0.06 -0.02 0.13 -0.05 -0.04 0.24 0.12 0.10 0.02 0.00 -0.17 -0.01 0.01 -0.22 -0.03 -0.01 0.09 -0.03 0.04 0.06 -0.01 -0.00 0.09 -0.09 -0.07 -0.01 -0.00 0.02 -0.07 -0.01 -0.05 0.09 -0.02 0.03 -0.03 -0.01 0.00 0.10 -0.07 0.08 0.09 -0.01 -0.01 0.05 -0.04 -0.02 0.05 -0.04 -0.03 0.00 0.09 -0.03 0.02 0.01 -0.03 -0.00 0.08 -0.03 0.02 0.00 -0.01 -0.03 0.06 -0.00 -0.15 0.00 0.03 -0.25 -0.03 -0.13 -0.04 0.01 -0.08 -0.02 0.00 0.09 -0.06 -0.01 0.00 -0.15 -0.02 -0.11 0.13 -0.00 -0.00 0.12 -0.04 0.09 -0.05 0.00 -0.02 -0.04 -0.01 -0.02 0.05 -0.06 -0.03 -0.02 0.13 0.03 0.01 0.02 -0.02 -0.01 0.07 0.03 -0.48 -0.17 0.23 -0.23 0.15 -0.14 -0.09 -0.07 0.01 0.03 0.01 0.00 0.01 0.04 -0.03 0.01 -0.02 0.01 0.03 0.00 -0.04 0.17 0.20 -0.06 -0.01 0.02 -0.01 -0.01 -0.04 0.06 -0.20 -0.14 0.05 -0.20 -0.14 0.01 -0.02 -0.01 0.03 0.14 0.10 -0.01 0.11 -0.02 0.01 -0.02 -0.06 0.05 -0.14 -0.09 0.02 -0.08 -0.06 0.01 0.00 0.05 0.00 0.01 0.03 0.01 0.01 0.04 0.00 0.02 0.02 0.01 0.01 0.03 0.00 0.02 0.02 0.01 0.02 0.02 -0.08 0.06 -0.03 -0.04 0.01 -0.02 -0.01 -0.07 0.03 0.18 0.08 0.26 -0.05 0.33 0.15 -0.13 0.20 -0.16 0.01 0.18 0.09 0.09 -0.06 -0.02 -0.14 0.01 -0.17 0.03 -0.19 -0.23 0.10 -0.25 0.06 0.01 0.02 0.04 0.00 0.02 0.01 -0.11 0.07 -0.09 -0.10 0.11 0.01 -0.03 -0.16 0.02 0.08 -0.06 0.07 -0.04 -0.03 0.02 -0.00 -0.01 -0.02 -0.05 0.21 0.17 -0.01 -0.01 0.01 0.01 0.01 -0.00 0.09 -0.19 -0.20 0.02 -0.06 -0.03 0.02 -0.01 -0.03 0.00 -0.06 -0.07 0.02 -0.06 -0.07 -0.00 -0.00 -0.03 0.02 0.01 -0.02 -0.08 0.14 0.11 -0.00 -0.15 -0.09 0.03 0.07 0.06 -0.02 0.04 0.00 0.04 -0.06 -0.07 -0.01 -0.00 0.02 -0.02 -0.01 0.05 -0.00 -0.00 0.02 -0.02 -0.02 0.03 -0.00 -0.01 0.02 -0.01 -0.01 0.02 0.00 0.00 -0.03 0.02 -0.02 -0.03 0.03 -0.02 0.02 0.17 0.08 -0.07 -0.03 -0.03 -0.01 -0.30 0.10 0.11 -0.05 0.30 0.23 0.08 -0.24 -0.21 -0.12 -0.26 -0.01 -0.03 0.10 0.08 0.18 0.09 0.09 -0.03 -0.02 0.07 0.00 -0.01 0.01 0.01 0.02 -0.05 -0.01 0.02 -0.01 0.03 -0.19 -0.08 0.13 -0.01 0.22 -0.05 0.17 -0.04 -0.01 0.21 0.11 0.04 -0.01 0.09 -0.02 -0.04 -0.08 -0.17 -0.12 -0.02 0.02 -0.08 -0.05 -0.14 -0.00 0.06 -0.08 -0.10 -0.04 0.06 0.04 0.10 0.04 0.05 0.07 0.04 -0.13 -0.07 0.18 0.05 -0.04 0.13 0.07 -0.05 0.16 0.03 0.06 0.04 0.09 -0.01 0.06 -0.04 0.06 0.02 -0.02 0.02 0.03 -0.07 -0.09 0.07 -0.02 -0.11 -0.05 -0.04 -0.06 0.07 0.02 -0.08 -0.06 0.02 -0.05 0.01 0.05 -0.05 -0.14 0.02 -0.01 -0.12 -0.02 0.01 -0.08 -0.13 0.04 0.15 0.07 -0.09 0.24 0.02 -0.07 0.16 0.06 -0.02 0.13 0.08 -0.12 0.20 0.01 0.09 0.20 0.01 0.09 -0.01 0.11 -0.01 0.03 0.11 -0.04 0.09 -0.03 -0.12 -0.11 0.04 -0.00 -0.19 0.00 -0.05 -0.16 0.05 0.02 -0.10 -0.28 0.00 0.07 -0.11 0.07 -0.17 -0.10 0.03 0.10 0.11 -0.02 -0.01 0.02 -0.06 0.02 -0.07 0.02 0.03 -0.03 -0.11 0.02 0.01 -0.04 -0.09 0.02 -0.00 0.01 0.10 -0.10 -0.03 0.05 -0.03 -0.02 0.05 0.01 0.05 -0.08 -0.09 -0.12 -0.06 0.01 -0.05 -0.10 0.03 -0.10 0.06 -0.01 -0.02 0.01 0.04 -0.01 -0.01 -0.08 0.00 0.03 -0.03 0.04 -0.09 0.06 0.06 -0.10 0.18 0.02 -0.08 0.05 0.07 -0.08 0.18 0.01 -0.07 0.13 0.05 -0.06 0.16 -0.11 0.13 -0.10 -0.06 0.08 -0.09 0.02 -0.01 0.12 -0.19 -0.07 0.00 -0.13 -0.09 0.01 0.02 -0.11 0.07 -0.06 -0.17 0.02 -0.18 0.11 0.01 -0.05 0.10 -0.04 0.02 0.02 0.11 -0.03 0.05 -0.01 0.07 -0.09 0.17 -0.01 -0.04 0.09 -0.22 0.13 -0.26 -0.12 0.29 -0.00 -0.04 -0.15 0.15 0.13 0.01 0.22 0.05 0.10 0.08 0.08 0.00 0.05 -0.06 0.02 0.02 0.05 0.02 -0.06 0.09 0.00 0.05 -0.06 -0.01 -0.03 -0.03 0.17 0.10 -0.05 -0.10 0.03 -0.03 -0.01 -0.03 -0.04 -0.00 -0.02 0.01 -0.02 -0.00 -0.11 -0.05 0.03 -0.08 -0.06 0.03 -0.10 -0.00 -0.01 -0.04 -0.03 0.02 -0.02 -0.00 -0.02 -0.05 -0.00 -0.01 0.03 0.01 -0.01 0.07 0.03 -0.05 0.06 0.00 -0.02 0.08 0.04 -0.07 0.07 0.01 -0.06 0.09 0.02 -0.06 -0.00 0.01 0.08 -0.02 0.04 0.08 -0.01 -0.12 -0.10 -0.13 -0.06 0.04 -0.13 -0.04 0.03 -0.07 -0.06 0.03 -0.09 -0.08 0.05 -0.14 0.02 -0.02 -0.10 0.02 -0.03 -0.01 -0.03 0.05 -0.04 -0.02 0.01 0.07 0.03 -0.05 0.06 0.02 -0.05 -0.04 -0.03 0.11 -0.01 -0.03 0.06 0.01 -0.48 -0.34 0.37 -0.08 0.00 -0.38 -0.04 -0.11 -0.04 -0.13 -0.04 0.01 -0.03 0.01 -0.00 -0.02 0.17 -0.08 -0.06 0.04 -0.00 -0.02 0.01 -0.04 0.18 0.04 0.04 0.10 -0.09 0.01 -0.00 0.03 0.00 0.00 0.02 -0.01 -0.03 -0.03 0.05 0.02 -0.01 0.03 0.02 -0.02 0.04 -0.00 0.02 0.00 0.01 -0.01 0.01 -0.02 0.01 -0.00 -0.01 0.01 -0.01 -0.01 -0.06 -0.01 -0.00 -0.07 -0.02 -0.01 -0.04 -0.02 0.01 -0.03 -0.01 0.02 -0.07 -0.02 0.01 -0.06 -0.01 0.14 -0.04 -0.01 0.15 -0.06 0.12 -0.05 0.05 0.05 0.02 -0.01 0.06 0.02 -0.01 0.04 0.02 -0.02 0.03 0.02 -0.04 0.06 -0.01 0.03 0.05 -0.01 0.03 -0.01 0.01 -0.02 -0.00 0.01 -0.01 -0.02 -0.00 -0.06 -0.01 0.02 -0.07 -0.07 0.13 -0.10 0.05 0.25 -0.01 0.06 -0.50 -0.09 0.54 0.00 0.27 -0.12 0.16 -0.01 -0.06 -0.05 -0.11 0.05 0.00 -0.02 0.02 0.08 -0.12 -0.07 0.02 -0.17 0.07 0.01 0.01 0.02 0.19 0.10 -0.02 -0.07 0.07 0.02 0.02 0.02 0.03 0.01 0.01 -0.01 0.00 -0.02 0.07 0.03 -0.02 0.06 0.04 -0.02 0.06 0.01 0.00 0.04 0.02 -0.01 0.01 0.01 0.00 0.05 0.01 0.00 -0.03 -0.04 0.05 -0.06 -0.06 0.11 -0.06 -0.03 0.07 -0.07 -0.05 0.12 -0.09 -0.07 0.21 -0.10 -0.07 0.18 0.03 -0.02 0.08 0.02 0.04 0.11 -0.00 -0.09 -0.15 0.07 0.04 -0.04 0.08 0.01 -0.03 0.06 0.04 -0.01 0.06 0.05 -0.03 0.08 0.00 0.01 0.07 0.00 0.02 0.01 0.03 -0.02 0.04 0.03 -0.01 -0.06 -0.04 0.05 -0.08 -0.07 0.20 0.04 -0.06 0.16 0.00 -0.12 0.04 0.04 -0.32 -0.37 0.28 -0.05 -0.15 -0.34 -0.10 -0.12 -0.01 0.04 0.01 0.01 -0.03 -0.03 -0.00 -0.01 -0.01 0.02 0.02 -0.00 0.00 0.00 0.01 0.00 -0.01 -0.04 -0.04 -0.02 -0.01 -0.00 -0.00 0.01 -0.00 -0.00 0.01 -0.01 0.02 0.03 0.01 0.01 0.00 0.00 0.01 -0.01 0.01 -0.01 0.00 -0.00 -0.01 -0.00 -0.00 0.00 0.01 -0.00 -0.01 0.00 -0.01 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 -0.00 -0.00 -0.01 0.01 -0.01 -0.01 0.00 0.04 -0.07 -0.01 0.00 -0.03 -0.03 0.01 0.11 0.06 0.02 0.01 0.01 0.01 0.01 0.00 -0.00 0.01 -0.01 0.00 0.01 -0.01 0.02 -0.02 -0.01 -0.00 -0.03 0.01 -0.00 -0.02 -0.02 -0.02 -0.02 0.01 -0.01 0.00 -0.01 0.00 -0.01 0.00 0.08 -0.07 0.06 0.06 -0.12 -0.05 0.03 -0.31 -0.22 0.26 0.14 0.56 -0.25 0.56 -0.09 -0.01 -0.03 -0.00 -0.01 -0.01 0.04 -0.00 0.03 -0.01 -0.04 -0.00 0.01 -0.04 0.02 -0.00 0.00 -0.03 -0.01 -0.01 -0.02 0.00 0.04 -0.08 -0.06 0.04 -0.08 -0.09 0.01 -0.02 0.00 -0.04 -0.05 -0.03 0.04 -0.06 0.04 0.00 0.16 0.01 0.07 0.14 0.06 0.02 -0.04 -0.02 0.01 -0.03 -0.02 0.00 0.00 0.02 -0.00 0.00 0.03 -0.01 0.02 -0.00 -0.00 0.02 0.01 -0.00 0.03 -0.02 -0.01 0.03 -0.01 0.00 0.00 0.01 -0.00 -0.02 0.00 -0.01 0.03 0.01 -0.18 -0.04 -0.10 -0.01 -0.15 -0.05 0.12 -0.12 0.15 0.03 -0.13 -0.00 -0.13 0.31 0.22 0.16 0.36 -0.18 -0.04 0.29 0.29 0.27 0.32 -0.09 -0.00 -0.00 0.04 0.00 0.04 -0.04 0.01 0.01 0.01 -0.01 -0.00 0.01 -0.00 -0.02 -0.05 -0.00 0.03 0.12 -0.05 0.13 -0.02 0.03 0.01 -0.07 -0.04 -0.03 0.07 -0.02 0.01 0.07 0.11 0.12 -0.11 -0.12 -0.04 -0.01 -0.02 -0.04 -0.02 -0.02 -0.01 -0.02 0.02 -0.05 0.01 -0.02 -0.01 0.03 -0.01 -0.05 -0.08 0.01 -0.01 0.03 0.01 -0.03 -0.00 0.01 0.01 0.03 -0.02 0.02 0.01 0.03 -0.05 -0.01 -0.06 -0.04 0.03 0.02 0.08 -0.15 0.06 0.15 -0.31 0.00 0.02 0.05 0.03 0.08 -0.12 -0.04 -0.09 0.31 -0.01 -0.03 0.15 0.02 -0.01 0.01 -0.02 -0.01 -0.02 0.02 -0.01 0.05 -0.01 -0.03 0.05 0.02 0.02 0.03 0.07 -0.03 0.02 0.01 -0.06 -0.04 -0.00 0.03 0.08 0.02 0.04 -0.01 -0.04 0.05 0.06 -0.00 0.06 -0.03 0.09 0.19 -0.44 -0.08 -0.15 0.49 0.06 -0.01 0.07 0.07 -0.04 -0.04 -0.01 0.02 0.11 -0.02 -0.01 0.04 0.10 -0.01 0.04 -0.10 0.16 0.03 0.00 0.01 0.01 -0.04 -0.15 0.03 0.19 0.05 0.05 0.02 0.02 0.02 0.01 0.17 0.05 0.06 0.11 -0.01 -0.00 -0.03 -0.01 0.02 -0.08 -0.07 -0.04 0.08 0.07 0.00 -0.02 -0.05 0.01 0.01 0.02 0.02 0.07 0.01 0.04 0.05 0.02 -0.02 0.03 0.03 0.02 -0.02 -0.01 -0.04 0.01 0.00 -0.09 -0.04 -0.04 0.01 -0.03 -0.01 -0.08 -0.12 -0.05 -0.02 -0.12 -0.04 -0.07 -0.12 -0.04 0.05 -0.15 -0.08 0.03 0.05 -0.03 0.10 -0.10 -0.05 -0.06 0.01 -0.12 0.03 -0.10 -0.07 -0.01 -0.03 0.06 0.02 0.02 0.03 -0.03 0.13 0.11 0.10 0.15 -0.06 -0.03 0.12 0.10 0.17 0.13 -0.03 -0.13 -0.00 -0.06 0.02 -0.14 -0.04 0.06 -0.21 0.05 0.12 -0.19 -0.15 0.05 -0.05 0.08 0.18 -0.09 -0.36 0.13 -0.36 0.05 -0.04 0.01 -0.00 -0.01 0.01 0.01 -0.02 0.00 -0.01 0.09 0.05 0.08 0.04 -0.09 -0.01 0.03 -0.00 0.02 0.06 0.00 0.02 0.05 -0.13 -0.10 -0.05 0.11 0.16 -0.00 -0.06 -0.10 0.01 0.08 0.10 0.11 -0.06 -0.08 -0.02 -0.03 -0.05 -0.05 0.09 0.00 0.02 -0.08 -0.08 -0.02 0.00 0.05 -0.01 0.02 -0.03 -0.02 -0.01 0.05 -0.00 0.02 -0.03 -0.03 -0.03 0.05 -0.01 -0.00 -0.05 -0.02 -0.01 -0.00 -0.03 0.02 -0.00 0.03 -0.00 0.02 -0.03 0.03 -0.04 0.08 -0.04 0.32 -0.06 0.32 0.16 0.42 -0.02 -0.06 0.06 -0.29 -0.27 0.05 -0.07 -0.02 -0.16 -0.01 -0.12 -0.08 0.13 0.08 -0.14 0.18 -0.13 -0.04 -0.01 0.08 0.01 -0.00 -0.07 -0.05 0.04 -0.07 -0.07 0.06 0.05 0.01 0.01 -0.14 -0.03 0.03 0.00 -0.12 0.06 -0.05 0.01 0.01 0.00 -0.00 -0.01 -0.01 -0.03 -0.02 0.02 0.07 0.01 0.01 0.05 -0.01 0.06 0.06 -0.05 0.05 0.16 -0.00 0.04 -0.05 0.03 0.07 -0.02 -0.07 -0.03 -0.03 -0.04 -0.04 0.01 -0.01 -0.08 -0.04 0.06 -0.00 0.02 0.03 0.05 -0.02 -0.01 -0.01 -0.02 -0.01 0.01 0.00 -0.03 0.01 -0.02 -0.00 -0.04 -0.00 0.00 -0.04 -0.00 -0.02 -0.02 -0.00 -0.01 -0.01 -0.01 -0.04 0.00 0.00 -0.02 0.00 -0.09 0.12 0.00 0.05 -0.01 0.07 -0.12 0.08 -0.10 -0.05 0.05 -0.22 0.09 -0.15 -0.13 -0.17 0.03 -0.00 -0.02 0.16 0.05 -0.00 0.06 0.10 0.11 0.06 0.05 -0.06 -0.01 -0.04 0.03 -0.02 0.02 -0.01 0.00 -0.02 -0.02 -0.04 0.02 -0.20 0.17 -0.25 -0.22 0.27 0.16 -0.01 0.03 -0.37 -0.15 0.07 0.09 -0.36 0.22 -0.14 0.06 -0.02 0.01 -0.03 0.03 -0.04 0.04 0.06 -0.00 0.07 0.03 0.02 0.27 -0.10 0.17 -0.05 0.01 -0.05 -0.13 -0.03 -0.02 -0.09 -0.07 0.04 -0.10 -0.10 0.05 -0.06 -0.07 -0.05 -0.00 0.05 -0.15 -0.04 0.10 -0.10 -0.01 0.07 0.05 -0.11 0.08 -0.05 -0.07 -0.04 -0.01 0.01 -0.05 0.07 -0.05 -0.02 0.02 0.01 0.01 0.02 -0.02 -0.02 0.01 0.01 0.03 0.00 -0.00 -0.00 -0.01 0.04 0.02 -0.00 0.06 -0.02 0.03 -0.05 0.01 -0.03 0.08 -0.05 0.08 -0.10 0.11 -0.28 0.12 -0.08 -0.21 -0.06 0.07 -0.07 -0.03 0.13 -0.13 0.01 0.11 0.21 0.09 0.16 -0.03 -0.26 0.15 -0.03 -0.04 0.14 -0.10 0.04 -0.01 0.00 -0.03 0.02 -0.02 0.11 -0.04 0.16 0.13 -0.09 -0.06 -0.00 -0.00 0.28 0.07 -0.05 -0.03 0.27 -0.13 0.10 0.13 -0.00 0.03 -0.03 0.03 -0.03 -0.08 -0.09 0.04 -0.22 -0.11 -0.16 0.15 -0.05 0.07 0.03 0.02 0.05 0.14 0.05 0.01 -0.00 -0.12 -0.10 -0.05 -0.00 0.05 -0.02 0.21 0.27 -0.05 0.07 0.02 0.03 -0.03 -0.08 -0.05 -0.00 -0.06 -0.05 0.10 -0.02 -0.05 0.06 0.05 0.01 -0.01 0.02 -0.01 -0.01 0.10 0.01 0.05 -0.10 0.01 -0.04 0.08 0.04 0.06 -0.14 0.02 -0.01 0.09 0.07 0.01 -0.03 -0.03 -0.07 -0.06 0.04 -0.02 0.01 -0.06 0.01 -0.07 -0.01 -0.01 0.17 -0.09 0.21 0.06 0.25 -0.02 -0.05 -0.00 -0.19 -0.20 -0.00 -0.02 -0.02 -0.15 0.03 -0.14 -0.13 0.18 0.10 -0.01 0.22 -0.15 0.03 0.05 -0.13 0.02 -0.02 0.13 -0.01 -0.06 -0.04 -0.03 -0.08 -0.06 -0.00 -0.01 -0.20 -0.04 0.01 -0.05 -0.20 0.02 -0.06 -0.16 0.03 -0.01 -0.01 0.01 -0.02 0.21 0.02 0.02 0.10 -0.05 -0.06 0.05 0.01 0.00 -0.02 -0.08 -0.04 -0.09 -0.09 0.00 0.00 -0.03 -0.05 0.00 0.01 -0.01 0.01 0.10 0.17 -0.02 0.02 0.03 0.02 -0.03 -0.02 -0.02 -0.01 -0.05 0.01 0.03 -0.00 -0.03 0.04 0.04 0.02 0.01 -0.01 0.00 -0.08 0.07 -0.01 -0.07 -0.08 0.02 -0.10 0.06 0.03 -0.03 -0.17 -0.01 -0.09 0.04 -0.05 -0.04 -0.10 -0.03 0.23 0.10 -0.04 0.05 0.04 -0.02 0.01 0.05 0.01 -0.02 0.12 -0.07 0.11 0.06 0.12 -0.02 -0.01 0.01 -0.11 -0.06 -0.00 -0.03 -0.06 -0.09 -0.02 -0.05 -0.01 0.07 0.06 0.03 0.08 -0.05 -0.05 -0.05 -0.06 -0.00 -0.11 0.07 -0.27 0.23 -0.22 -0.09 0.48 0.28 -0.03 0.05 0.10 -0.09 -0.00 0.11 0.07 0.06 0.03 0.15 0.06 0.03 -0.01 0.02 -0.02 -0.17 0.25 0.03 0.13 -0.27 -0.02 -0.08 0.02 -0.02 0.04 -0.00 -0.05 -0.07 -0.05 0.02 -0.02 -0.01 0.01 0.02 -0.05 -0.05 -0.10 0.14 0.04 0.06 0.01 0.07 0.10 -0.04 0.02 0.04 -0.04 0.00 0.05 0.03 0.04 -0.05 0.08 0.04 -0.00 -0.03 -0.02 -0.09 -0.07 -0.17 -0.15 -0.09 -0.08 0.07 -0.21 -0.19 -0.16 -0.02 0.11 0.05 -0.15 -0.08 0.04 -0.14 0.09 -0.00 0.12 0.08 0.01 0.03 0.02 0.09 0.02 0.01 0.12 -0.04 0.18 -0.00 0.12 0.11 0.23 -0.03 0.05 0.08 -0.13 -0.07 0.08 -0.08 -0.03 -0.01 -0.08 0.04 -0.00 0.09 0.12 0.13 0.10 -0.02 -0.08 -0.14 -0.09 -0.05 -0.09 -0.09 0.11 0.17 0.13 -0.03 0.01 0.04 0.06 0.04 0.09 0.07 0.02 0.01 0.18 0.02 0.00 0.03 0.00 -0.04 -0.02 -0.01 0.01 0.18 -0.14 -0.08 -0.15 -0.01 0.11 -0.01 -0.05 0.05 0.02 -0.01 -0.02 -0.07 -0.04 0.03 0.01 -0.07 0.01 -0.02 -0.05 0.01 -0.05 0.23 0.09 -0.01 0.00 -0.01 -0.03 0.01 -0.03 -0.01 -0.01 0.03 -0.04 0.02 -0.02 0.01 0.08 0.04 -0.03 -0.05 0.03 0.03 0.18 -0.27 0.03 0.08 -0.10 0.03 0.18 -0.29 -0.01 -0.15 0.29 0.00 0.05 -0.08 -0.06 -0.12 0.31 -0.03 0.05 0.01 0.00 0.00 0.02 0.04 0.01 0.01 -0.03 -0.00 -0.01 0.03 0.01 -0.02 -0.04 0.00 -0.03 -0.03 0.01 -0.04 -0.01 0.01 0.07 -0.01 0.02 -0.00 -0.09 0.07 0.03 0.01 0.07 -0.07 0.00 0.11 -0.12 0.04 0.02 -0.08 -0.24 0.03 -0.26 -0.11 0.25 0.18 0.03 0.02 0.05 0.03 0.01 0.01 0.09 0.01 0.01 -0.03 0.02 -0.00 0.07 -0.04 0.07 -0.04 0.04 0.00 0.00 -0.06 -0.01 0.01 -0.03 -0.02 0.01 0.00 -0.01 -0.01 -0.01 0.01 0.08 -0.10 -0.12 -0.00 0.14 0.13 0.04 0.04 0.07 -0.07 -0.02 -0.11 -0.11 0.06 0.01 -0.03 0.10 -0.06 -0.04 -0.07 -0.03 0.05 -0.05 -0.02 0.02 0.04 0.04 0.03 -0.01 -0.01 -0.01 -0.02 -0.03 0.04 -0.02 -0.02 -0.03 -0.01 0.01 0.03 -0.01 -0.00 -0.01 -0.03 0.02 -0.01 0.01 0.01 0.00 0.00 0.00 0.02 0.01 -0.00 -0.16 0.07 -0.29 -0.02 -0.22 -0.16 -0.34 0.05 -0.03 -0.07 0.22 0.16 -0.13 0.22 0.11 0.07 0.26 -0.23 0.09 -0.21 -0.22 -0.24 -0.24 0.11 -0.01 -0.01 -0.04 0.04 -0.01 -0.00 0.02 0.03 0.02 -0.01 -0.01 0.00 0.01 0.00 0.00 0.02 0.01 0.01 0.02 0.02 -0.01 0.03 -0.00 0.01 -0.00 0.01 -0.01 -0.09 -0.10 -0.03 -0.04 0.04 -0.01 -0.02 0.00 -0.01 0.15 0.06 -0.09 -0.16 -0.07 0.12 -0.00 -0.00 -0.00 -0.00 0.01 0.01 -0.01 -0.03 -0.04 0.02 -0.01 0.00 0.01 0.00 0.02 0.02 0.01 -0.00 0.00 -0.01 0.02 -0.00 -0.01 -0.01 -0.00 0.00 -0.00 -0.01 0.02 0.03 -0.01 0.02 0.03 -0.03 0.02 0.05 0.01 0.00 -0.07 -0.02 -0.02 0.03 0.02 0.01 -0.07 -0.11 0.08 0.03 0.06 -0.01 0.07 0.27 0.08 -0.04 0.02 0.00 -0.01 0.01 -0.03 0.00 0.00 0.00 0.02 0.02 0.02 0.01 0.01 0.02 0.02 0.04 0.03 -0.01 0.01 -0.03 -0.01 -0.02 -0.04 0.04 -0.04 0.03 0.08 -0.00 -0.04 0.06 -0.26 0.15 -0.33 -0.33 0.25 0.27 0.21 0.08 0.10 0.26 0.07 -0.07 0.39 0.04 -0.04 -0.03 0.01 -0.01 0.11 -0.06 0.10 -0.05 0.01 -0.00 0.01 -0.02 0.00 0.04 0.02 0.00 0.02 0.01 -0.01 -0.02 -0.01 0.02 -0.01 0.09 0.07 0.04 -0.04 -0.08 0.04 -0.05 0.02 -0.17 0.06 -0.02 -0.11 -0.02 -0.14 -0.16 -0.07 0.03 0.02 0.11 -0.14 0.05 -0.02 0.03 0.04 0.01 0.00 0.04 -0.01 -0.00 0.02 -0.00 -0.02 0.03 0.00 -0.01 -0.00 -0.00 0.02 0.02 0.01 -0.00 -0.01 -0.00 0.02 -0.02 0.00 0.00 0.01 -0.00 0.01 0.04 0.02 -0.01 -0.18 0.01 0.07 -0.08 0.19 -0.03 -0.04 0.02 -0.17 -0.13 -0.14 -0.06 -0.06 -0.23 -0.22 -0.34 -0.27 0.20 -0.08 0.27 0.09 0.16 0.30 -0.32 0.01 0.01 -0.03 0.03 0.01 -0.01 0.00 0.02 -0.01 -0.04 -0.01 0.01 0.03 0.01 0.00 0.04 0.02 0.00 0.04 0.02 -0.01 0.15 -0.02 0.04 0.34 0.10 -0.00 0.12 -0.03 0.01 -0.02 0.08 0.00 -0.35 -0.05 -0.09 -0.04 -0.02 0.02 0.01 0.01 -0.02 -0.05 -0.15 0.03 0.02 -0.06 0.11 -0.19 0.11 -0.08 -0.05 0.06 -0.08 0.00 0.05 -0.06 -0.07 -0.01 0.06 -0.01 0.03 -0.03 -0.09 0.03 0.01 -0.00 -0.09 0.10 -0.19 0.03 -0.01 -0.12 -0.02 0.14 -0.14 -0.03 0.03 -0.02 -0.00 -0.10 -0.12 -0.10 0.03 0.03 0.01 -0.16 0.04 0.01 0.00 -0.02 0.01 -0.01 -0.06 -0.02 0.02 -0.13 0.11 -0.19 0.06 -0.05 -0.14 0.03 0.06 -0.07 -0.01 -0.01 -0.03 0.01 -0.03 0.16 -0.09 0.03 0.01 -0.13 0.08 -0.05 0.02 0.07 -0.07 -0.12 -0.09 0.26 -0.18 -0.12 0.14 -0.05 -0.02 -0.05 0.07 0.11 0.04 -0.05 -0.01 0.00 -0.07 -0.02 0.02 -0.08 -0.02 0.02 0.04 -0.00 0.01 -0.08 -0.10 0.07 0.02 0.00 0.01 -0.01 0.01 0.03 0.09 0.01 0.02 -0.01 0.00 0.01 -0.00 0.01 -0.00 0.00 0.06 -0.03 0.04 0.04 -0.01 -0.03 0.04 -0.02 -0.04 0.03 -0.03 0.04 0.01 0.02 -0.03 0.01 -0.07 0.08 -0.01 0.00 0.00 0.03 0.00 0.03 0.02 -0.01 -0.02 0.06 -0.16 -0.07 -0.06 0.18 -0.00 0.06 -0.17 -0.00 0.02 -0.10 -0.06 -0.08 0.15 0.02 0.03 -0.13 0.02 -0.01 -0.00 -0.00 -0.01 -0.01 -0.02 -0.00 0.01 -0.04 0.05 -0.07 -0.08 -0.03 -0.03 0.09 0.02 0.01 0.03 -0.07 0.05 -0.00 -0.03 -0.14 -0.09 -0.05 -0.01 0.11 -0.05 -0.05 0.03 -0.06 0.05 -0.13 -0.18 0.51 -0.14 -0.22 0.55 0.00 -0.01 -0.02 0.03 0.03 0.01 -0.02 -0.01 -0.01 -0.01 -0.00 0.01 -0.03 0.00 0.01 0.07 -0.01 0.01 -0.02 -0.07 0.06 0.03 -0.01 -0.00 0.00 0.07 0.01 0.03 0.02 -0.01 -0.00 -0.01 -0.00 0.00 -0.01 -0.00 -0.06 0.07 -0.04 0.06 0.04 0.02 -0.06 -0.06 0.01 -0.07 0.10 -0.10 0.15 0.04 0.06 -0.08 0.03 -0.13 0.13 -0.03 0.05 -0.08 -0.00 0.01 0.06 0.02 0.01 -0.09 -0.03 0.08 -0.01 0.04 -0.12 -0.10 -0.03 0.09 -0.03 -0.03 0.05 -0.05 0.00 -0.12 -0.02 -0.04 0.07 -0.00 0.02 0.01 -0.00 0.01 0.00 -0.01 0.00 0.00 -0.08 0.17 -0.23 -0.15 -0.11 -0.11 0.34 0.07 0.06 0.11 -0.20 0.03 0.04 -0.08 -0.21 -0.19 -0.08 -0.04 0.15 -0.12 -0.12 0.05 -0.16 0.18 0.03 0.11 -0.31 -0.02 0.10 -0.36 -0.03 0.01 -0.02 -0.00 0.04 0.02 -0.00 -0.00 -0.00 -0.01 0.00 0.02 -0.01 0.01 -0.00 0.10 -0.01 0.02 0.04 -0.06 0.07 0.04 0.00 0.00 -0.01 0.09 0.02 0.15 0.13 -0.09 -0.01 -0.01 0.00 -0.00 -0.00 -0.01 0.03 -0.01 -0.04 -0.06 0.08 -0.09 -0.08 -0.05 0.03 0.09 -0.11 0.12 -0.14 -0.06 -0.03 0.11 0.01 -0.01 -0.12 0.03 -0.02 -0.01 -0.07 0.07 0.03 0.13 -0.13 -0.10 -0.01 0.01 -0.07 0.01 -0.04 -0.11 -0.00 0.02 -0.05 -0.04 -0.01 -0.09 -0.06 -0.06 -0.03 -0.05 -0.00 0.01 0.02 0.01 -0.00 0.01 0.00 -0.02 -0.00 0.01 0.19 -0.24 0.37 0.02 0.21 0.19 -0.33 -0.10 -0.01 -0.09 0.20 -0.02 -0.06 0.15 0.08 0.26 0.12 -0.10 -0.04 0.06 0.13 -0.11 0.10 -0.12 -0.06 0.03 -0.09 -0.09 -0.03 -0.13 -0.03 0.01 -0.02 0.02 0.06 0.03 -0.01 -0.00 -0.00 -0.02 -0.00 0.02 -0.02 0.01 0.00 0.06 0.02 0.03 -0.12 -0.03 -0.01 0.03 0.03 0.00 -0.08 0.04 -0.04 -0.02 -0.10 0.08 -0.01 -0.02 -0.00 0.01 -0.01 -0.02 0.12 0.02 0.03 0.11 0.04 0.06 0.05 0.12 -0.18 -0.02 -0.04 0.03 -0.08 -0.02 -0.05 -0.01 -0.02 0.09 0.14 0.02 -0.12 0.12 0.06 -0.11 -0.04 -0.04 0.10 0.02 0.07 0.04 -0.12 0.01 -0.02 -0.01 -0.01 0.22 -0.12 -0.12 -0.01 0.05 -0.08 -0.07 -0.03 -0.12 -0.12 0.03 0.04 0.03 -0.01 0.03 0.01 -0.02 -0.01 0.01 -0.04 -0.08 0.08 0.09 0.06 0.01 -0.38 -0.00 -0.14 -0.03 0.18 0.25 -0.06 -0.00 0.04 0.01 -0.02 0.10 0.15 0.09 0.03 0.14 0.11 -0.23 -0.19 0.13 -0.14 0.21 -0.09 -0.27 -0.01 0.01 0.03 0.06 0.06 0.03 -0.02 0.00 0.01 -0.03 -0.01 0.02 -0.02 0.01 0.01 -0.04 -0.02 -0.01 -0.01 -0.09 0.04 0.02 -0.04 -0.01 0.12 -0.09 -0.03 -0.00 -0.04 0.04 0.01 0.02 0.03 -0.03 0.02 0.03 0.00 -0.02 -0.06 0.04 0.03 0.03 -0.09 0.09 -0.17 0.02 -0.04 0.02 -0.05 -0.02 -0.03 0.03 0.02 -0.09 0.05 0.01 -0.05 -0.08 0.29 0.13 0.02 -0.03 0.04 -0.08 -0.04 -0.06 0.06 0.02 0.02 -0.05 -0.14 0.09 0.07 0.12 0.11 -0.04 0.12 0.01 0.05 0.18 0.01 -0.02 -0.05 -0.08 0.02 -0.07 -0.02 0.01 0.00 -0.00 0.14 -0.14 0.24 -0.09 0.21 0.10 -0.29 -0.03 -0.07 -0.00 0.17 0.14 -0.07 0.11 0.02 0.15 0.11 -0.15 0.04 0.07 0.06 0.05 0.09 -0.14 0.18 -0.04 -0.02 -0.19 0.27 -0.11 -0.01 0.02 -0.20 -0.10 0.01 0.00 0.01 -0.01 -0.02 0.02 0.01 -0.02 -0.03 -0.02 0.01 -0.01 -0.00 -0.00 0.00 -0.00 -0.02 -0.05 -0.06 -0.03 -0.00 0.03 0.02 -0.01 -0.02 0.02 -0.01 -0.05 -0.11 0.13 -0.04 -0.09 -0.00 -0.01 -0.02 0.02 0.01 0.02 0.00 -0.03 0.00 -0.00 -0.01 0.00 -0.01 -0.01 -0.01 0.01 0.01 -0.04 0.03 0.00 -0.02 -0.04 0.09 0.08 0.00 -0.02 0.02 -0.00 -0.03 -0.00 0.05 -0.02 0.02 -0.03 0.01 -0.04 0.05 -0.01 0.00 -0.04 -0.01 -0.00 0.01 0.00 0.01 -0.04 0.06 0.23 -0.08 0.21 0.08 0.05 0.03 -0.02 0.04 -0.05 0.09 -0.05 0.09 0.03 -0.12 -0.01 -0.03 0.00 0.06 0.08 -0.03 0.04 -0.00 0.05 0.04 -0.07 0.02 0.03 0.03 0.03 0.04 -0.06 0.07 -0.02 -0.01 -0.06 -0.02 0.05 -0.03 -0.17 0.72 0.19 -0.27 -0.11 0.00 0.02 0.06 0.02 0.02 0.05 0.16 0.10 -0.06 0.03 -0.02 -0.01 -0.05 0.07 -0.10 -0.01 0.01 0.01 0.05 0.06 0.05 -0.03 -0.05 -0.01 0.01 0.02 0.02 -0.03 0.01 0.03 0.04 -0.01 0.01 0.12 0.07 0.07 0.01 -0.07 0.17 -0.02 -0.03 0.01 -0.04 -0.02 -0.04 -0.01 -0.00 0.03 0.22 0.02 -0.12 -0.02 -0.11 0.02 0.01 0.04 0.11 -0.04 -0.11 0.02 0.04 -0.07 -0.03 -0.10 0.00 -0.15 0.05 0.05 -0.06 -0.14 0.01 -0.02 -0.04 0.04 0.10 -0.01 -0.02 -0.06 0.02 -0.06 -0.02 -0.00 -0.00 -0.00 -0.02 -0.10 0.12 0.01 0.12 0.03 -0.41 -0.00 -0.15 0.02 0.20 0.35 -0.05 0.03 0.06 0.02 0.03 0.00 0.21 0.10 0.05 0.19 0.12 -0.25 0.08 -0.13 0.02 -0.26 0.05 0.06 0.01 0.05 -0.16 -0.07 0.03 0.01 0.01 -0.00 -0.01 0.01 -0.00 -0.02 -0.02 -0.03 0.01 0.01 0.02 0.00 0.06 0.00 -0.04 -0.02 0.07 0.03 -0.09 0.08 0.03 -0.05 -0.07 0.09 0.00 0.01 0.04 -0.05 0.01 0.03 -0.05 0.04 -0.07 -0.01 -0.02 0.03 0.11 -0.21 -0.04 -0.01 -0.01 -0.01 -0.02 -0.02 -0.00 0.02 0.04 -0.20 -0.03 -0.00 0.02 -0.09 0.26 0.23 -0.01 -0.11 0.03 0.10 0.00 0.08 -0.00 -0.02 -0.01 0.07 0.13 -0.07 -0.02 -0.08 -0.13 0.07 -0.08 -0.02 -0.04 -0.17 0.04 0.04 0.01 -0.06 0.03 -0.06 -0.03 -0.03 -0.01 0.01 0.16 -0.11 0.23 -0.24 0.23 0.10 -0.11 -0.03 0.00 -0.00 0.08 0.03 -0.05 0.13 -0.09 0.15 0.12 -0.24 -0.07 0.03 0.06 -0.01 0.04 -0.03 -0.12 0.02 0.07 0.24 -0.21 0.03 0.05 0.09 -0.21 -0.03 0.11 0.04 -0.01 -0.01 -0.02 -0.02 -0.01 -0.01 -0.07 -0.04 0.03 -0.01 0.00 -0.00 0.06 -0.02 0.03 0.01 -0.02 -0.00 0.00 -0.04 -0.01 -0.01 -0.16 -0.02 -0.00 -0.00 -0.01 0.01 -0.00 -0.00 -0.12 0.21 0.01 -0.02 -0.11 -0.07 -0.04 0.05 0.03 0.07 -0.04 0.01 0.01 -0.03 0.02 0.05 0.07 -0.21 -0.01 -0.02 0.02 -0.03 -0.15 -0.21 -0.10 0.20 0.32 -0.02 0.03 0.02 -0.02 0.04 0.01 0.04 0.01 -0.01 -0.01 0.02 -0.00 0.05 0.01 0.01 0.01 0.00 0.01 -0.00 -0.00 0.01 -0.01 0.01 0.00 0.00 0.00 -0.00 0.27 -0.17 0.31 -0.23 0.27 0.15 -0.17 -0.06 0.03 0.05 0.17 0.05 -0.05 0.16 -0.14 0.24 0.09 -0.15 -0.10 0.06 0.11 0.08 0.07 -0.05 -0.02 0.04 -0.01 0.05 0.01 0.03 -0.02 -0.02 0.02 0.01 -0.00 0.00 -0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.01 -0.00 -0.02 0.01 -0.01 -0.03 -0.06 -0.02 0.01 -0.02 0.01 -0.01 -0.08 -0.00 0.05 0.02 -0.18 -0.00 -0.00 -0.01 0.01 -0.00 -0.01 0.03 -0.18 -0.01 0.02 -0.05 -0.05 -0.06 -0.03 -0.15 -0.00 0.01 0.02 0.02 0.02 0.00 -0.02 -0.06 0.18 0.03 -0.00 -0.02 -0.05 0.12 0.08 0.00 0.33 0.18 -0.05 0.05 0.11 -0.05 0.07 0.13 0.08 0.02 -0.05 0.03 0.13 -0.32 0.10 0.03 -0.07 -0.03 -0.12 0.30 0.01 -0.00 0.02 -0.01 0.02 0.01 -0.00 0.00 -0.00 -0.14 0.11 -0.19 0.20 -0.20 -0.08 0.10 0.04 -0.01 0.00 -0.07 -0.01 0.04 -0.10 0.18 -0.12 -0.04 0.10 0.02 -0.01 -0.04 0.05 -0.01 0.00 -0.09 0.05 0.21 0.16 0.07 -0.24 -0.03 -0.03 0.02 0.03 0.02 0.02 -0.00 -0.00 0.01 0.00 0.00 0.01 0.01 0.01 -0.00 -0.00 -0.01 0.01 -0.01 -0.02 -0.06 -0.02 0.04 -0.01 -0.02 0.09 0.00 0.03 -0.04 -0.16 0.00 0.00 0.01 -0.02 0.00 0.01 0.04 -0.14 -0.04 -0.00 -0.10 -0.09 0.07 -0.08 0.06 -0.03 0.03 0.00 0.01 0.02 0.02 -0.02 -0.03 0.08 -0.02 -0.01 0.01 -0.02 0.14 0.19 -0.06 0.35 0.26 0.07 -0.03 -0.08 0.08 -0.03 -0.12 -0.04 0.01 0.03 -0.01 -0.16 0.31 -0.05 -0.07 0.07 0.05 0.07 -0.31 0.00 0.01 -0.02 0.01 -0.02 -0.01 -0.01 -0.00 0.00 -0.13 0.11 -0.18 0.09 -0.18 -0.07 0.18 0.03 0.03 -0.02 -0.14 -0.07 0.05 -0.08 0.07 -0.12 -0.03 0.03 -0.03 -0.03 -0.04 0.04 -0.04 0.06 0.10 0.01 -0.23 -0.05 -0.16 0.27 0.06 0.05 -0.03 -0.02 -0.01 -0.02 0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.02 -0.01 0.01 -0.04 0.01 0.00 -0.02 0.02 -0.02 0.03 -0.02 -0.01 -0.02 -0.13 -0.05 -0.00 0.08 -0.05 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.10 -0.05 0.02 0.04 0.07 0.09 -0.14 -0.18 0.01 0.01 -0.01 -0.01 0.02 -0.01 -0.02 -0.02 -0.01 0.01 0.15 0.00 -0.06 -0.14 -0.12 0.06 0.09 -0.01 -0.07 -0.09 0.14 0.09 -0.04 0.25 -0.01 0.15 0.05 -0.06 -0.08 -0.01 0.15 0.16 -0.05 0.08 0.10 -0.01 -0.14 0.02 -0.01 0.01 -0.00 0.01 0.00 -0.01 -0.00 0.00 0.05 -0.08 0.12 -0.03 0.15 0.02 -0.27 -0.00 -0.10 0.07 0.16 0.26 -0.01 0.03 0.14 0.07 0.05 -0.04 0.11 0.07 0.05 0.11 0.09 -0.17 -0.05 0.29 -0.09 0.19 -0.17 0.30 -0.03 -0.03 -0.02 0.02 0.03 0.04 -0.01 -0.00 0.00 -0.01 -0.00 0.01 -0.00 -0.00 0.00 0.09 0.00 0.02 0.01 0.01 -0.02 0.07 -0.06 -0.01 0.06 -0.04 0.00 -0.00 -0.01 0.00 -0.02 0.00 -0.04 0.04 -0.00 -0.01 0.02 -0.00 -0.01 -0.00 -0.00 -0.01 0.06 -0.12 -0.01 -0.01 0.01 -0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.00 0.00 0.01 0.02 0.06 -0.02 0.01 0.01 0.04 -0.06 0.03 -0.32 -0.19 -0.14 0.11 0.03 -0.02 -0.28 0.05 0.00 0.10 0.33 0.15 -0.20 0.18 -0.01 -0.05 -0.05 0.04 -0.03 0.02 0.02 0.02 0.01 -0.02 -0.02 0.01 -0.02 -0.02 -0.01 -0.00 0.03 0.00 0.01 -0.01 -0.03 -0.02 0.01 -0.01 -0.03 -0.02 -0.00 -0.01 -0.00 -0.01 -0.01 -0.01 -0.01 0.02 -0.41 -0.11 -0.19 0.06 0.32 0.24 -0.20 -0.11 -0.05 -0.06 0.04 0.09 -0.01 -0.02 0.04 0.04 0.01 0.00 0.07 0.03 -0.02 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.07 -0.09 -0.03 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.14 -0.10 0.16 -0.18 -0.07 -0.03 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.02 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 -0.02 0.01 -0.00 -0.00 -0.00 -0.02 0.04 -0.03 -0.03 -0.01 0.01 0.01 -0.03 -0.02 0.00 0.00 0.01 0.06 0.03 -0.02 0.04 0.00 0.22 0.22 -0.16 0.09 0.24 0.01 -0.08 -0.05 0.06 0.00 -0.00 0.00 0.01 0.00 -0.00 -0.00 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 -0.12 -0.02 0.05 0.09 0.29 0.09 0.20 0.36 -0.02 -0.39 0.10 0.15 -0.21 -0.26 -0.07 0.04 -0.29 -0.07 0.08 0.01 -0.00 -0.00 -0.00 -0.03 0.03 0.01 0.02 0.01 0.01 -0.01 0.03 -0.00 -0.01 0.01 -0.01 0.00 -0.01 0.01 0.00 0.01 0.02 0.01 -0.01 0.00 -0.01 -0.01 0.03 0.10 -0.11 0.02 -0.01 0.02 -0.01 0.01 -0.01 0.00 -0.01 0.04 -0.04 0.01 0.01 0.02 0.08 -0.11 0.01 -0.02 -0.00 -0.05 -0.12 0.35 0.03 0.02 -0.04 0.01 0.07 -0.27 0.01 -0.01 0.04 -0.07 -0.04 0.02 0.00 0.02 -0.04 -0.04 -0.03 -0.01 -0.01 -0.02 0.00 0.01 0.01 -0.01 -0.01 0.02 -0.04 0.09 -0.06 -0.01 0.04 0.00 0.01 -0.02 -0.01 -0.08 -0.01 -0.01 0.00 -0.01 -0.02 0.05 -0.02 -0.01 -0.01 -0.04 -0.01 0.03 0.13 0.23 -0.59 -0.18 -0.16 0.44 -0.04 -0.01 -0.04 -0.06 -0.03 -0.00 0.00 -0.01 0.01 0.02 0.01 -0.01 0.03 0.01 -0.01 -0.01 0.00 0.00 -0.03 -0.05 0.05 -0.02 0.03 0.01 -0.05 0.12 0.03 -0.03 0.11 -0.11 -0.01 0.01 -0.00 0.01 0.01 0.01 -0.21 -0.08 0.03 -0.01 -0.06 0.14 -0.00 0.09 0.00 0.07 -0.01 -0.04 0.05 0.01 -0.06 -0.05 -0.04 0.07 0.02 -0.03 0.02 -0.16 0.06 -0.20 0.24 0.02 -0.02 0.10 -0.10 -0.05 0.04 -0.22 -0.07 0.06 0.04 0.04 0.06 -0.07 -0.02 0.10 0.07 0.04 -0.00 -0.01 0.00 -0.02 0.01 0.00 -0.00 -0.03 -0.01 0.01 0.01 -0.00 0.14 -0.10 0.14 0.05 0.20 0.01 -0.24 -0.00 -0.11 0.10 0.25 0.11 -0.04 0.04 0.33 0.12 0.09 -0.03 -0.16 0.11 0.15 0.06 0.13 -0.15 0.04 -0.25 -0.02 0.22 0.01 0.00 0.03 0.04 0.02 -0.03 -0.03 -0.02 -0.00 -0.01 0.01 0.02 0.01 -0.01 0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.08 -0.08 -0.07 0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.07 0.09 -0.05 0.03 0.09 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 -0.00 0.00 0.00 0.00 0.01 -0.01 0.00 -0.00 0.00 -0.01 -0.02 0.04 0.00 0.01 -0.03 -0.00 0.00 -0.02 -0.01 0.00 0.00 -0.01 0.03 0.01 -0.01 0.02 0.00 0.26 0.17 0.29 0.06 -0.23 -0.13 -0.09 -0.04 0.06 -0.00 0.00 -0.01 0.01 -0.01 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.02 -0.02 0.06 -0.04 0.03 0.03 0.33 0.42 -0.15 0.21 0.33 0.41 -0.13 -0.11 0.11 0.02 -0.02 0.01 -0.03 -0.04 0.05 0.03 -0.01 0.00 -0.06 -0.00 -0.02 0.01 -0.01 -0.00 0.07 -0.12 -0.03 -0.06 0.05 -0.07 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.01 0.01 0.03 0.07 -0.11 0.11 0.18 -0.06 0.05 0.00 0.10 -0.10 -0.12 -0.05 -0.08 0.05 0.03 -0.03 -0.12 -0.09 0.15 0.04 0.06 -0.06 0.27 -0.01 0.07 0.06 0.10 0.01 -0.01 0.17 0.04 -0.09 0.01 0.01 -0.06 0.01 0.00 -0.18 -0.04 -0.04 -0.11 0.02 -0.01 0.02 -0.03 -0.00 0.00 0.03 0.01 -0.01 -0.01 0.01 0.03 0.04 0.02 0.01 0.27 -0.08 -0.09 -0.04 -0.08 -0.12 -0.04 -0.18 0.19 -0.05 -0.03 0.00 -0.02 0.02 -0.20 0.06 0.40 0.03 0.11 -0.03 -0.15 0.19 0.21 -0.27 0.05 -0.12 -0.05 -0.05 -0.05 0.01 0.05 0.05 -0.01 -0.00 0.00 -0.01 -0.01 0.01 -0.01 -0.00 0.00 -0.01 0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 0.00 -0.01 0.02 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.02 0.01 -0.03 -0.03 0.00 0.01 -0.02 0.01 -0.01 0.04 0.08 0.04 0.02 -0.09 0.02 0.04 0.09 -0.02 -0.03 -0.09 0.01 -0.01 -0.01 0.01 -0.03 0.00 -0.01 -0.01 -0.01 -0.00 -0.00 -0.02 -0.00 0.01 -0.00 0.00 0.01 0.00 -0.00 0.03 0.00 -0.00 0.02 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.21 0.15 -0.19 0.09 -0.25 -0.03 -0.26 -0.01 -0.16 0.07 0.17 0.16 0.31 -0.15 -0.24 -0.32 -0.12 0.09 -0.06 0.10 0.40 0.04 0.19 -0.31 0.03 -0.01 -0.06 0.03 -0.02 0.04 0.01 0.01 0.01 -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 -0.00 0.00 0.02 -0.01 0.02 -0.00 0.00 -0.00 0.03 -0.04 -0.00 0.01 -0.01 0.01 0.00 -0.00 -0.01 0.00 -0.01 -0.00 -0.04 0.01 -0.05 -0.04 0.01 -0.01 0.07 -0.03 0.02 0.06 -0.08 0.10 0.13 0.04 0.02 -0.09 -0.00 0.04 -0.01 0.01 -0.08 -0.04 0.06 -0.06 -0.03 -0.01 -0.02 0.03 0.02 0.04 0.02 0.08 -0.06 -0.02 0.03 -0.03 -0.02 -0.02 0.01 -0.08 -0.03 0.07 -0.05 0.01 -0.03 0.01 -0.02 -0.01 0.00 0.03 0.01 -0.01 -0.00 0.00 -0.08 -0.01 -0.08 0.09 -0.33 0.06 -0.08 0.06 -0.06 0.17 0.28 0.08 -0.16 0.02 -0.01 -0.15 0.01 -0.01 -0.10 0.05 -0.10 -0.05 0.05 -0.14 -0.14 -0.09 0.51 -0.00 0.17 -0.46 -0.03 -0.04 -0.02 -0.00 0.03 0.03 -0.00 0.00 0.00 -0.01 -0.00 0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 0.02 -0.03 -0.02 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.03 0.00 -0.02 -0.03 -0.01 0.01 0.05 -0.02 0.03 0.02 -0.05 0.04 0.09 0.03 0.01 -0.06 -0.01 0.01 -0.01 0.01 -0.04 -0.01 0.02 -0.01 -0.01 -0.00 -0.01 0.04 0.04 -0.05 -0.01 0.01 0.08 -0.03 -0.01 0.07 -0.01 -0.01 -0.02 -0.02 0.05 -0.14 -0.05 -0.01 0.03 0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.00 0.00 -0.02 -0.03 -0.01 -0.00 -0.14 0.04 -0.06 0.03 -0.03 0.11 0.17 0.06 -0.11 0.03 0.01 -0.06 0.02 -0.02 -0.09 0.03 -0.07 -0.02 0.03 -0.07 0.05 0.20 -0.36 -0.20 -0.26 0.73 0.00 0.01 -0.02 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 -0.00 0.00 -0.00 0.00 -0.00 0.04 -0.00 -0.00 0.01 -0.02 -0.00 0.00 0.00 -0.00 0.07 -0.07 0.25 -0.09 0.11 -0.14 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 -0.01 0.00 0.00 -0.00 0.00 0.01 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 0.02 0.00 -0.01 0.02 0.00 0.00 0.01 0.00 -0.00 -0.01 -0.01 -0.02 -0.00 0.01 -0.04 -0.01 -0.01 -0.18 0.06 0.17 -0.05 -0.17 -0.21 0.17 0.08 -0.08 -0.00 -0.01 0.00 -0.01 -0.00 0.00 -0.01 0.00 -0.00 0.01 0.02 0.01 -0.01 0.00 0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.01 -0.00 0.00 -0.01 -0.03 0.02 0.03 0.02 0.01 -0.06 0.06 0.05 0.50 0.02 -0.24 -0.12 0.35 0.23 -0.37 -0.05 0.04 -0.13 -0.18 -0.03 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.02 -0.00 -0.01 -0.01 0.01 0.01 -0.01 0.01 -0.01 0.00 -0.02 0.01 0.01 -0.02 0.03 0.02 -0.01 -0.02 -0.00 -0.01 0.02 0.01 0.02 -0.05 -0.00 -0.01 0.02 0.00 0.01 -0.00 0.00 0.01 -0.03 0.01 -0.03 0.02 -0.01 0.02 -0.02 -0.03 0.05 0.02 0.03 -0.12 -0.00 -0.02 0.03 -0.01 -0.00 0.03 0.04 0.03 -0.08 0.02 -0.01 0.03 -0.00 -0.02 0.01 -0.00 0.02 -0.00 0.00 0.00 -0.00 0.00 0.05 -0.05 0.10 -0.04 -0.01 0.07 0.01 0.00 -0.07 -0.09 -0.10 0.01 -0.01 -0.02 0.00 -0.01 0.02 0.06 -0.02 0.02 0.00 -0.02 0.03 -0.14 -0.28 0.70 -0.08 -0.18 0.51 -0.04 -0.04 -0.00 -0.01 0.03 0.04 0.02 0.02 -0.02 -0.01 -0.00 -0.00 -0.01 -0.00 0.00 -0.02 0.00 -0.00 -0.02 0.00 -0.01 0.01 -0.01 -0.00 -0.03 0.04 0.01 -0.04 -0.03 0.02 0.00 -0.00 0.01 -0.00 0.00 -0.01 0.04 0.08 -0.09 0.11 0.01 -0.01 -0.01 -0.06 0.06 0.07 -0.07 0.15 -0.09 0.06 -0.04 -0.02 0.01 0.00 -0.07 0.03 -0.03 -0.08 0.02 -0.04 0.16 -0.05 0.07 -0.05 -0.00 -0.06 -0.06 -0.03 0.04 0.02 -0.03 -0.01 -0.02 0.07 0.01 0.05 -0.04 0.02 0.11 -0.00 0.01 0.00 -0.00 0.01 0.00 -0.01 -0.01 0.00 0.00 -0.00 -0.02 0.13 -0.22 0.28 -0.42 0.03 0.24 0.14 -0.07 -0.13 -0.06 -0.41 -0.20 0.07 -0.15 -0.07 0.01 -0.01 -0.01 0.01 -0.01 -0.03 0.01 0.01 0.08 0.07 -0.35 0.05 0.04 -0.15 -0.02 -0.00 -0.02 -0.00 0.00 0.02 0.01 0.01 -0.01 -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 -0.03 -0.01 -0.00 -0.01 0.01 -0.05 0.03 -0.04 0.04 -0.02 0.12 -0.01 0.01 -0.02 0.01 0.02 -0.01 -0.02 -0.01 0.00 0.01 0.01 0.03 -0.04 0.00 0.00 0.02 -0.01 0.01 0.01 -0.01 -0.01 -0.03 -0.00 -0.01 0.00 -0.01 0.01 0.00 0.02 0.01 0.01 0.02 -0.00 0.00 0.02 0.01 0.02 -0.04 -0.01 -0.01 0.02 0.00 -0.08 -0.01 -0.02 -0.07 0.18 -0.12 -0.00 -0.13 0.03 0.00 0.01 -0.02 0.03 0.07 -0.07 0.07 -0.07 -0.01 0.08 0.04 -0.03 -0.06 -0.10 -0.06 -0.01 0.01 0.02 0.03 0.01 -0.02 0.06 0.00 0.05 0.02 0.01 -0.02 -0.02 -0.02 0.12 0.04 -0.02 0.03 0.35 0.18 0.47 0.09 -0.33 -0.52 -0.09 -0.08 0.12 0.09 0.02 0.00 0.12 0.03 -0.03 -0.02 0.00 -0.00 -0.03 0.01 -0.02 0.02 -0.02 -0.00 -0.02 0.04 0.01 -0.02 0.03 -0.04 -0.02 0.01 -0.01 0.01 -0.01 0.03 0.10 -0.00 0.07 0.02 -0.08 0.03 -0.01 0.01 -0.03 -0.04 -0.08 -0.03 0.14 0.04 -0.03 -0.07 0.06 -0.06 -0.10 0.04 0.02 0.10 -0.03 0.08 0.09 0.00 0.02 -0.05 -0.03 0.03 -0.05 -0.01 -0.05 0.01 -0.03 -0.01 -0.03 0.07 0.03 0.03 -0.04 -0.02 0.09 -0.00 0.02 -0.02 0.06 -0.03 -0.00 -0.04 0.01 0.00 0.01 -0.01 -0.16 -0.25 0.19 -0.22 0.07 0.06 -0.21 -0.10 0.09 0.20 0.41 -0.00 -0.06 -0.02 -0.25 -0.19 -0.07 0.06 -0.27 0.00 -0.24 -0.11 -0.04 0.10 -0.04 -0.14 0.19 -0.03 -0.03 0.05 0.09 0.04 0.15 0.03 -0.10 -0.16 -0.02 -0.02 0.03 0.03 0.01 0.00 0.04 0.01 -0.01 -0.00 0.00 0.00 0.02 -0.00 0.01 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 -0.01 -0.01 -0.07 -0.00 0.03 -0.06 0.02 -0.03 0.03 0.06 -0.00 -0.06 -0.01 -0.06 -0.06 -0.02 0.07 0.09 0.03 0.07 0.08 -0.07 0.04 -0.05 -0.02 -0.01 0.01 -0.00 0.01 -0.02 -0.01 0.00 0.01 0.00 -0.00 0.00 -0.01 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 0.00 0.00 0.00 -0.00 -0.18 -0.21 0.19 0.26 0.31 -0.07 -0.21 -0.27 0.20 0.03 0.19 -0.06 0.21 -0.14 -0.10 -0.31 -0.11 0.18 0.21 -0.13 -0.17 -0.09 -0.17 0.33 0.01 0.03 -0.07 -0.00 0.00 -0.02 0.01 0.01 0.02 0.01 -0.01 -0.02 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.03 0.00 -0.01 0.02 -0.01 0.02 0.04 -0.05 -0.01 -0.04 0.06 0.01 0.02 0.00 0.00 -0.02 0.00 0.00 0.01 -0.00 0.03 -0.07 -0.01 -0.02 -0.08 0.01 0.01 0.20 -0.04 0.05 -0.01 0.08 -0.06 0.02 -0.03 0.04 0.00 -0.10 0.06 0.05 -0.07 0.00 0.03 0.10 -0.09 -0.12 0.02 -0.05 0.01 -0.00 -0.01 -0.17 -0.00 -0.04 -0.01 -0.06 -0.02 -0.14 0.26 0.07 -0.03 -0.16 -0.07 0.27 0.01 0.06 -0.01 0.06 -0.02 -0.00 -0.04 -0.00 0.01 0.01 -0.01 0.20 0.10 -0.02 -0.01 0.14 -0.05 0.01 0.06 -0.09 0.01 -0.16 0.25 -0.06 0.04 0.35 0.23 0.11 -0.10 0.02 0.04 0.22 0.08 0.08 -0.16 -0.13 -0.05 -0.00 -0.28 -0.02 -0.04 0.04 0.01 0.14 0.05 -0.09 -0.15 -0.01 -0.01 0.02 0.02 0.01 -0.01 0.03 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 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.02 -0.02 0.01 -0.03 -0.02 0.01 0.03 -0.01 0.02 -0.09 0.00 0.04 -0.01 -0.03 0.11 0.18 0.04 -0.00 -0.03 0.10 -0.16 -0.06 0.03 -0.07 0.08 -0.02 0.03 0.01 0.00 -0.01 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.01 0.02 0.00 -0.01 -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 -0.19 -0.01 0.02 -0.29 -0.13 0.08 0.02 -0.09 0.20 -0.04 -0.23 0.31 0.46 -0.14 -0.05 0.06 -0.12 0.14 -0.11 0.00 -0.46 -0.19 -0.05 -0.04 -0.01 0.01 -0.01 -0.02 -0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.00 0.00 0.00 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 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.27 0.15 -0.17 -0.05 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 -0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 -0.01 -0.00 -0.01 -0.01 -0.00 -0.22 -0.01 0.08 0.18 -0.01 -0.11 -0.24 -0.16 0.23 -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 -0.00 -0.00 -0.01 -0.01 0.01 0.01 -0.02 -0.01 -0.10 -0.07 0.36 -0.37 -0.42 -0.05 -0.07 -0.01 -0.04 -0.17 -0.13 0.07 -0.24 -0.10 0.20 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 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.03 0.03 -0.01 0.01 -0.02 0.01 -0.01 -0.00 -0.00 0.11 0.06 -0.05 -0.01 -0.08 0.11 -0.10 0.00 -0.00 -0.06 0.02 -0.08 0.02 -0.01 0.03 0.04 -0.01 0.01 -0.02 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 0.00 -0.01 -0.00 0.01 0.01 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 0.29 0.11 -0.05 0.45 0.24 -0.12 -0.02 -0.18 0.25 -0.03 -0.31 0.42 -0.28 0.09 -0.06 -0.09 0.06 -0.06 -0.20 0.03 -0.19 -0.11 0.01 -0.10 0.01 -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 -0.00 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 -0.02 -0.05 0.04 0.00 0.00 -0.00 0.00 0.00 -0.00 0.09 0.10 -0.17 0.11 0.07 -0.10 -0.04 -0.04 0.04 -0.13 0.05 -0.10 0.15 0.02 0.04 0.05 -0.13 0.19 -0.18 -0.07 0.04 -0.04 0.02 -0.03 0.03 -0.02 0.02 -0.09 -0.01 -0.02 0.02 0.03 0.02 0.00 -0.03 -0.01 0.02 -0.04 -0.01 0.05 0.04 0.02 -0.04 -0.01 -0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.05 0.12 -0.30 0.20 -0.02 -0.12 0.07 -0.10 0.18 0.14 0.24 -0.09 -0.01 0.29 0.37 0.02 0.13 -0.22 0.03 0.23 -0.17 0.14 -0.22 0.09 -0.01 0.00 0.12 -0.00 0.02 0.01 0.01 -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 0.02 0.00 0.00 0.00 -0.00 0.00 0.01 -0.02 -0.00 -0.00 0.01 0.00 0.01 0.00 -0.00 -0.02 -0.01 0.00 -0.00 0.00 -0.01 0.02 -0.02 0.01 -0.00 0.01 0.02 0.01 0.00 0.01 0.02 -0.04 -0.04 -0.02 0.04 0.03 -0.02 0.05 0.01 0.01 -0.04 -0.03 -0.01 0.01 -0.02 -0.02 0.00 -0.01 -0.02 -0.06 -0.02 0.06 0.02 0.02 0.00 -0.00 -0.00 -0.06 0.18 0.05 0.02 -0.07 -0.02 -0.17 0.00 -0.03 0.01 -0.00 0.01 0.03 0.02 0.00 0.00 0.00 -0.01 0.11 -0.08 0.06 -0.08 0.08 0.01 0.12 0.03 0.08 -0.04 -0.06 -0.09 0.03 -0.02 -0.11 -0.04 -0.06 0.15 -0.06 0.03 0.08 0.13 0.03 -0.07 0.38 -0.19 0.01 0.60 -0.44 -0.04 0.01 0.02 -0.05 -0.10 -0.08 0.03 -0.02 -0.01 0.02 -0.01 -0.00 0.02 0.01 0.01 -0.01 -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 -0.03 -0.02 0.01 0.03 0.03 0.01 -0.01 0.01 0.03 -0.10 -0.09 -0.03 0.10 0.09 -0.03 0.11 0.06 0.00 -0.10 -0.07 -0.03 0.01 -0.02 -0.03 0.01 -0.02 -0.01 0.02 0.00 -0.02 0.00 -0.00 0.00 -0.01 -0.00 0.02 -0.08 -0.02 -0.00 0.03 0.01 0.06 -0.01 0.01 -0.00 0.00 -0.00 -0.02 -0.01 -0.00 -0.00 -0.00 0.01 0.22 -0.20 0.17 -0.18 0.20 0.03 0.28 0.07 0.20 -0.08 -0.12 -0.22 0.09 -0.06 -0.22 -0.10 -0.13 0.32 -0.17 0.08 0.18 0.31 0.08 -0.17 -0.15 0.09 -0.00 -0.24 0.19 0.02 -0.01 -0.01 0.02 0.05 0.04 -0.02 0.01 0.00 -0.01 0.01 0.00 -0.01 -0.01 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 0.01 0.01 -0.01 -0.00 -0.00 -0.01 0.00 -0.10 0.00 0.04 -0.03 0.00 -0.02 -0.01 -0.01 0.00 0.02 0.02 -0.01 -0.01 0.00 -0.01 0.01 0.00 -0.01 0.00 -0.00 0.01 -0.01 0.00 0.00 -0.02 -0.00 -0.01 -0.00 -0.01 0.01 0.00 -0.00 0.00 0.02 0.02 0.01 -0.02 -0.03 -0.01 -0.00 0.04 0.01 0.02 -0.01 -0.00 -0.02 -0.00 -0.00 0.03 -0.00 0.01 -0.00 -0.01 0.03 0.17 0.06 -0.01 0.01 -0.04 -0.09 0.02 0.00 0.00 -0.05 -0.00 0.01 0.00 -0.01 0.03 0.00 0.03 -0.04 0.03 -0.01 0.04 -0.01 0.00 0.00 0.03 -0.01 0.02 -0.01 0.01 -0.02 -0.08 0.01 -0.01 -0.07 0.03 -0.00 0.21 0.16 -0.02 -0.51 -0.38 0.14 -0.10 0.08 0.21 -0.26 -0.09 0.35 0.23 0.24 -0.20 -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 -0.03 0.03 0.02 -0.00 -0.01 0.01 -0.00 0.00 -0.05 -0.09 0.11 0.15 0.10 -0.10 -0.01 0.01 -0.01 0.07 0.05 -0.03 0.00 -0.06 0.08 -0.10 0.01 -0.04 -0.11 0.03 -0.06 -0.02 -0.01 -0.00 0.01 0.00 0.01 0.05 0.02 0.01 -0.01 -0.04 -0.01 -0.01 0.06 0.02 -0.00 0.03 0.01 -0.03 -0.03 -0.02 0.02 0.01 0.01 0.00 0.00 -0.00 -0.03 -0.01 0.00 -0.00 0.01 0.02 0.25 0.10 -0.05 -0.41 -0.14 0.09 -0.03 -0.11 0.14 0.04 0.25 -0.31 0.19 -0.06 0.29 -0.05 0.03 -0.04 0.37 -0.08 0.14 -0.20 0.03 -0.11 -0.03 -0.02 -0.02 0.02 -0.06 -0.02 -0.04 -0.03 0.00 0.10 0.07 -0.03 0.02 -0.03 -0.05 0.07 0.03 -0.09 -0.06 -0.07 0.05 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.02 0.04 0.01 0.00 0.00 -0.00 0.03 0.06 0.02 0.01 0.00 0.01 0.01 -0.03 0.05 -0.00 -0.00 -0.01 0.04 -0.01 0.02 0.01 0.01 0.00 -0.00 -0.02 0.00 -0.02 0.01 -0.02 -0.00 0.02 0.00 -0.01 0.03 -0.03 -0.01 -0.00 -0.00 -0.05 -0.04 -0.02 0.02 0.06 0.03 0.02 -0.10 -0.03 -0.02 -0.02 -0.01 0.04 0.03 0.02 -0.04 -0.02 -0.01 0.00 0.01 -0.01 -0.06 -0.04 -0.00 0.01 -0.11 -0.04 0.10 0.05 -0.04 -0.08 -0.04 0.02 -0.02 0.02 -0.05 0.01 0.03 -0.02 -0.01 0.01 -0.00 0.03 -0.01 0.03 0.12 -0.03 0.02 -0.08 -0.01 -0.00 0.06 0.04 0.03 -0.05 0.09 0.02 -0.18 -0.14 0.04 0.25 0.17 -0.08 0.09 0.30 0.04 -0.40 -0.17 0.42 0.25 0.38 -0.23 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 0.03 -0.07 -0.02 -0.00 -0.01 0.00 0.04 0.05 0.00 0.01 0.00 0.01 -0.03 0.05 -0.08 0.02 0.01 0.02 -0.07 0.02 -0.03 -0.02 -0.01 0.00 0.00 0.03 0.00 0.04 -0.02 0.04 -0.01 -0.03 -0.01 0.01 -0.05 0.06 0.01 0.00 0.00 0.10 0.05 0.04 -0.02 -0.11 -0.04 -0.04 0.17 0.05 0.02 0.06 0.02 -0.07 -0.06 -0.03 0.05 0.04 0.02 0.01 0.00 -0.01 -0.08 -0.04 0.00 0.01 -0.08 -0.01 -0.20 -0.09 0.07 0.14 0.07 -0.03 0.02 -0.05 0.13 -0.01 -0.03 0.00 0.05 -0.02 0.04 -0.07 0.04 -0.09 -0.22 0.05 -0.04 0.17 0.01 0.01 -0.04 -0.11 -0.05 0.20 -0.23 -0.04 -0.20 -0.15 0.01 0.30 0.22 -0.09 0.10 0.23 -0.01 -0.28 -0.12 0.27 0.15 0.26 -0.15 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.03 0.01 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.06 0.03 -0.02 0.08 0.01 0.04 0.02 0.01 -0.00 0.01 0.03 0.02 -0.02 0.01 0.01 0.01 -0.05 -0.02 -0.02 -0.04 -0.05 0.04 -0.00 0.02 -0.04 0.01 -0.02 -0.02 -0.02 -0.01 0.02 0.04 0.02 0.02 -0.07 -0.02 -0.02 -0.01 -0.01 0.02 0.01 0.01 -0.03 -0.01 -0.01 -0.00 0.00 0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.36 -0.09 0.06 0.10 -0.03 -0.01 -0.01 -0.24 0.38 -0.01 0.10 -0.22 0.22 -0.06 0.32 -0.18 0.13 -0.34 -0.25 0.06 -0.07 0.37 -0.02 0.07 0.04 0.03 0.02 -0.07 0.07 0.01 0.01 0.01 0.00 -0.03 -0.02 0.01 -0.01 -0.01 0.01 0.01 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 0.06 -0.02 0.07 -0.02 0.01 -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 0.01 -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 0.00 -0.00 0.01 0.01 0.03 -0.02 -0.03 -0.10 0.04 -0.08 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -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 0.02 -0.01 -0.01 0.00 0.00 0.00 -0.29 -0.23 0.09 0.15 0.09 -0.04 -0.42 -0.29 0.41 0.37 0.10 0.08 0.44 -0.01 -0.10 -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 0.10 0.00 0.02 0.01 0.01 -0.03 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 -0.01 -0.00 -0.00 0.00 -0.00 0.01 -0.01 -0.01 0.00 -0.00 -0.01 -0.00 -0.00 -0.03 0.00 -0.01 0.00 0.00 0.00 0.03 0.01 0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.04 -0.06 0.00 -0.15 0.03 0.04 -0.05 -0.02 -0.02 -0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.01 -0.01 0.01 0.00 0.00 -0.00 -0.01 0.00 -0.00 0.01 0.00 -0.00 -0.01 0.00 -0.01 0.02 -0.00 0.01 -0.07 0.02 0.01 0.05 -0.04 -0.00 0.70 0.55 -0.19 -0.06 0.03 0.07 -0.09 -0.00 0.09 0.13 0.01 0.07 0.25 0.08 -0.08 -0.01 -0.00 -0.00 0.01 -0.00 0.01 -0.01 0.01 0.00 0.03 -0.05 -0.01 0.03 0.02 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.11 -0.05 0.13 0.08 -0.01 0.05 0.05 -0.06 0.06 -0.03 0.04 0.04 0.02 -0.02 -0.04 0.00 -0.02 -0.08 -0.04 -0.02 0.01 -0.09 0.10 -0.14 -0.13 0.02 -0.06 -0.15 0.03 -0.02 -0.04 -0.03 -0.02 -0.12 0.09 0.01 0.07 -0.08 -0.01 0.02 0.06 0.02 0.08 0.03 0.03 0.00 0.01 -0.00 0.03 -0.01 -0.01 0.00 0.00 -0.00 -0.14 0.08 -0.07 0.16 -0.00 -0.03 -0.10 -0.14 0.11 0.03 0.03 0.03 -0.17 0.08 -0.10 0.22 -0.05 0.06 -0.23 0.03 -0.07 0.35 -0.05 0.18 -0.08 -0.01 -0.03 0.54 -0.25 0.01 -0.09 -0.08 0.04 0.01 0.01 -0.00 -0.01 -0.01 0.01 -0.01 0.00 -0.02 -0.02 -0.00 0.00 0.01 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.02 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.00 -0.02 -0.07 0.07 0.15 0.06 -0.03 -0.04 0.01 -0.01 -0.04 -0.04 0.03 0.03 0.03 -0.04 0.03 0.03 -0.06 -0.09 -0.01 0.05 -0.09 -0.01 -0.02 -0.07 0.02 -0.03 0.11 -0.02 0.00 0.02 0.01 0.01 0.10 0.01 0.02 -0.03 0.07 0.02 -0.04 -0.04 -0.02 -0.05 -0.05 -0.03 0.00 0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.14 -0.05 0.01 0.38 0.12 -0.07 -0.03 0.13 -0.19 0.00 -0.24 0.38 -0.07 0.04 -0.18 0.13 -0.09 0.14 -0.24 0.02 -0.05 0.14 0.02 0.09 0.09 -0.03 -0.01 -0.46 0.22 -0.01 -0.01 -0.00 -0.02 -0.01 -0.02 -0.00 -0.00 0.00 0.00 0.01 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 0.00 -0.00 0.00 0.00 0.01 0.01 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.03 0.02 -0.06 0.07 -0.02 0.04 0.00 0.00 -0.00 0.03 -0.03 0.00 -0.03 -0.06 -0.05 -0.04 0.05 0.04 -0.01 0.04 0.05 0.03 -0.01 0.02 -0.05 0.01 -0.02 -0.01 0.01 0.01 0.01 -0.01 -0.00 -0.02 -0.01 -0.01 -0.01 -0.01 -0.01 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 0.47 0.13 -0.08 -0.33 -0.20 0.09 -0.10 0.11 -0.31 -0.03 -0.14 0.14 0.26 -0.10 0.14 -0.09 0.00 0.07 -0.35 0.04 -0.29 0.18 -0.05 0.22 -0.02 0.01 -0.00 0.05 -0.03 -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 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.00 0.05 0.02 -0.03 -0.03 -0.02 0.04 -0.03 -0.00 -0.00 -0.01 0.08 0.02 -0.00 -0.07 -0.01 -0.00 -0.01 0.03 0.03 -0.00 -0.03 -0.04 -0.00 -0.00 -0.01 0.00 -0.01 0.03 -0.00 0.00 0.00 -0.01 -0.00 0.06 0.04 0.03 -0.01 0.04 0.01 -0.02 -0.01 -0.01 -0.02 -0.05 -0.02 0.01 0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.16 0.21 -0.12 -0.24 -0.12 0.06 -0.12 -0.27 0.26 0.04 0.25 -0.29 -0.25 0.07 -0.16 0.30 -0.07 0.24 -0.08 0.02 -0.08 0.25 -0.06 0.12 0.17 -0.12 -0.01 -0.29 0.16 -0.00 -0.03 -0.01 -0.03 -0.02 -0.03 -0.00 0.00 0.00 -0.00 0.01 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 -0.01 -0.00 0.00 0.00 -0.00 0.02 0.00 0.00 0.01 0.00 -0.01 0.00 -0.01 0.02 -0.00 -0.00 -0.00 0.01 -0.02 0.01 -0.00 -0.00 0.00 0.00 0.01 0.00 0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.02 -0.02 -0.00 0.00 -0.00 -0.04 0.22 0.07 0.16 -0.11 -0.01 -0.09 -0.02 -0.02 -0.21 -0.08 -0.07 0.12 -0.07 -0.00 0.02 0.11 0.04 0.03 0.02 0.00 -0.06 -0.01 0.01 -0.01 -0.01 0.00 -0.06 -0.02 0.01 0.05 0.02 -0.01 0.01 0.00 0.02 0.00 -0.00 0.00 -0.01 0.01 -0.01 0.01 -0.00 -0.01 0.04 -0.01 0.03 -0.03 0.01 -0.02 0.63 -0.43 -0.02 -0.28 0.18 0.01 0.01 0.06 -0.10 -0.20 -0.22 0.00 0.02 0.02 -0.02 0.04 0.00 -0.01 0.05 0.02 -0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.02 0.04 0.01 -0.00 -0.01 0.00 -0.02 -0.00 -0.00 -0.00 -0.00 0.01 -0.03 -0.03 -0.01 0.01 0.02 -0.01 -0.02 0.02 -0.01 -0.03 0.03 0.02 0.01 -0.01 -0.01 0.02 0.00 0.00 -0.01 -0.01 -0.01 -0.03 -0.03 0.02 0.01 0.00 0.00 0.10 0.04 0.03 0.06 -0.02 0.01 -0.03 -0.14 -0.05 -0.04 -0.02 -0.02 0.03 -0.08 -0.02 -0.03 0.16 0.05 -0.04 -0.02 -0.00 0.05 0.01 -0.01 0.01 0.00 -0.00 -0.00 0.09 -0.05 0.05 0.01 -0.00 -0.05 -0.13 0.13 0.03 0.09 -0.07 -0.20 0.07 -0.21 0.26 -0.10 0.24 -0.03 0.00 -0.00 0.14 -0.01 0.05 -0.53 0.38 0.02 0.20 -0.20 -0.03 0.12 0.04 0.10 0.14 0.18 0.00 -0.01 -0.02 0.02 -0.03 -0.00 0.01 -0.03 -0.02 0.01 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.05 -0.01 -0.01 -0.02 -0.01 0.01 0.02 0.01 0.01 -0.00 -0.01 0.01 0.00 -0.01 0.01 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 0.01 -0.01 -0.01 -0.00 -0.00 -0.03 0.03 0.01 0.01 -0.02 -0.01 0.01 0.03 0.01 -0.02 0.01 -0.00 0.01 -0.00 0.00 -0.01 -0.02 -0.01 -0.13 -0.08 0.02 0.14 0.04 -0.01 0.02 0.01 -0.01 -0.01 -0.02 0.01 -0.02 -0.00 0.00 0.01 0.02 -0.02 -0.01 -0.01 0.00 0.04 -0.01 0.05 -0.06 0.03 -0.06 0.01 -0.00 0.00 -0.03 0.00 -0.01 0.23 -0.16 -0.02 -0.14 0.09 0.00 0.30 0.20 0.08 0.60 0.54 -0.08 -0.05 -0.05 0.07 -0.09 -0.01 0.04 -0.11 -0.04 0.02 0.01 -0.00 0.00 0.01 -0.00 0.00 -0.01 -0.00 -0.00 -0.02 0.02 0.00 0.03 0.04 -0.04 0.00 0.00 0.00 0.00 0.00 -0.00 0.17 0.08 0.03 0.03 -0.11 0.08 -0.08 -0.05 0.03 0.01 -0.01 -0.04 -0.03 -0.03 0.08 -0.02 -0.03 -0.00 0.04 0.02 0.01 -0.11 0.05 -0.07 -0.10 -0.01 -0.03 0.02 0.09 0.03 -0.01 -0.07 -0.02 0.13 -0.05 0.01 0.10 0.03 0.03 -0.01 -0.11 -0.04 -0.10 0.10 0.02 0.02 0.01 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 -0.06 -0.09 0.06 -0.01 0.08 -0.03 0.08 0.19 -0.20 -0.02 0.14 -0.26 0.16 -0.06 0.23 -0.23 0.14 -0.31 -0.03 0.00 -0.10 -0.41 0.04 -0.19 -0.27 0.11 -0.03 -0.21 -0.00 -0.04 -0.08 -0.08 0.02 -0.07 -0.03 0.03 0.00 0.00 -0.00 0.01 0.00 -0.02 0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.03 -0.01 -0.02 0.01 0.00 -0.00 0.02 0.01 -0.01 -0.10 -0.03 0.02 0.00 -0.05 0.09 -0.03 0.02 -0.04 0.04 -0.00 0.01 0.02 -0.01 0.02 -0.01 -0.00 0.00 -0.01 -0.02 -0.00 0.00 0.01 0.00 -0.02 0.01 -0.00 -0.02 -0.01 -0.01 0.00 0.02 0.01 0.02 -0.02 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.17 0.11 -0.08 0.47 0.23 -0.11 0.04 0.12 -0.15 0.05 0.33 -0.40 0.24 -0.09 0.10 0.26 -0.06 0.17 -0.22 0.02 -0.21 -0.17 0.07 -0.15 0.05 -0.02 0.00 0.04 -0.00 0.01 0.01 0.01 -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 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.00 -0.02 0.01 0.00 -0.02 -0.03 0.03 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.04 -0.02 0.01 -0.08 0.08 -0.07 0.08 -0.02 -0.00 -0.08 -0.05 0.06 0.04 0.03 -0.07 -0.03 0.03 -0.04 -0.02 -0.03 -0.01 0.06 0.00 0.01 0.09 0.01 0.02 -0.16 0.15 0.03 -0.10 -0.07 -0.05 0.15 -0.04 0.01 0.21 -0.01 0.04 -0.02 -0.08 -0.03 -0.11 0.09 0.01 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.36 0.17 -0.11 0.25 0.02 -0.04 -0.06 -0.19 0.23 0.04 -0.05 0.17 0.30 -0.09 0.21 0.10 -0.05 0.11 0.02 0.01 0.12 0.32 -0.04 0.12 0.09 -0.24 -0.05 -0.13 -0.04 -0.04 -0.10 -0.06 -0.03 0.01 -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 0.00 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 -0.00 0.00 0.05 0.02 0.01 0.01 -0.03 0.01 -0.03 -0.00 0.00 -0.08 -0.05 0.05 0.02 0.08 -0.10 0.01 0.02 -0.01 0.02 -0.04 0.03 -0.04 0.01 -0.02 -0.02 -0.00 -0.00 0.05 -0.04 -0.01 0.03 0.01 0.01 -0.03 0.01 -0.00 -0.05 0.01 -0.01 0.01 0.01 0.01 0.02 -0.02 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.46 0.21 -0.15 0.07 -0.01 0.01 -0.07 -0.35 0.49 0.00 -0.07 0.12 0.21 -0.05 0.16 -0.19 0.03 -0.11 0.07 -0.04 0.08 -0.26 0.09 -0.23 -0.06 0.08 0.01 0.01 0.01 0.01 0.02 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 0.00 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 0.00 -0.00 0.00 0.05 0.01 0.04 -0.07 0.03 -0.02 -0.03 -0.00 0.00 -0.08 -0.03 -0.02 0.04 -0.05 0.04 0.05 -0.01 0.02 -0.05 0.01 -0.06 -0.04 0.01 -0.02 0.05 0.00 0.01 0.04 -0.02 -0.00 0.03 0.01 0.01 -0.02 0.01 -0.00 -0.04 0.01 -0.01 0.01 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 0.34 0.07 -0.02 0.16 0.09 -0.08 -0.06 0.14 -0.25 0.06 0.10 -0.10 -0.02 0.04 0.02 -0.41 0.10 -0.32 0.09 0.03 0.11 0.50 -0.14 0.33 -0.06 0.07 0.01 -0.01 0.01 0.00 0.02 0.00 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 -0.02 -0.03 0.02 0.00 0.00 -0.00 0.00 -0.00 0.00 0.14 0.01 0.05 -0.13 0.09 -0.10 -0.04 -0.00 0.00 0.08 0.02 0.00 -0.02 0.01 -0.02 -0.13 -0.02 -0.07 0.06 -0.05 0.04 -0.06 0.00 -0.02 0.09 -0.01 0.03 0.05 -0.03 -0.01 0.04 0.01 0.01 -0.02 0.01 0.00 -0.05 0.01 -0.01 0.01 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 -0.26 -0.11 0.06 -0.10 -0.10 0.04 0.04 0.02 -0.03 -0.03 -0.10 0.12 0.36 -0.15 0.45 0.30 0.00 0.09 -0.47 0.11 -0.10 0.15 -0.02 0.04 -0.09 0.10 0.01 -0.02 0.02 0.00 0.02 0.00 0.03 -0.02 0.01 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 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.02 -0.02 0.00 -0.00 0.00 0.00 -0.00 0.00 0.03 0.05 -0.06 0.01 -0.08 0.07 -0.02 0.00 -0.00 -0.00 -0.01 0.02 0.02 0.01 0.00 -0.09 0.02 -0.03 -0.08 0.05 -0.08 -0.00 -0.01 0.02 -0.02 0.00 -0.01 0.02 -0.01 -0.00 0.01 0.00 0.00 -0.01 0.01 -0.00 -0.02 0.00 -0.00 -0.00 0.01 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 -0.07 -0.06 0.06 0.18 -0.00 -0.03 0.07 0.05 -0.03 0.02 -0.03 0.17 0.35 -0.17 0.18 0.40 -0.01 0.20 0.52 -0.04 0.33 0.15 -0.15 0.24 -0.02 0.03 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 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -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 0.01 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 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 -0.00 0.01 -0.01 -0.00 -0.00 0.02 0.00 -0.00 0.01 0.00 0.01 -0.00 0.00 -0.01 -0.01 -0.01 0.02 -0.01 -0.08 -0.01 -0.01 -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 -0.01 0.00 -0.01 0.00 -0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.02 -0.00 -0.02 -0.05 0.04 0.00 0.20 -0.20 0.61 -0.35 0.45 0.44 0.04 0.02 -0.07 0.04 0.00 -0.04 0.07 0.04 -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 -0.04 -0.01 0.01 0.00 -0.01 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 -0.01 -0.00 0.01 0.04 0.02 -0.02 -0.07 -0.00 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 0.00 -0.00 0.00 0.01 -0.00 -0.00 -0.02 0.02 -0.06 0.07 -0.03 -0.05 0.25 -0.04 -0.62 0.13 0.02 -0.19 0.67 0.11 -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 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.02 -0.04 0.01 -0.05 -0.04 -0.03 0.01 -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 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.12 0.16 -0.36 -0.15 0.36 0.12 0.57 0.02 0.05 0.07 0.44 0.35 -0.00 -0.01 -0.01 -0.04 0.02 -0.05 -0.03 0.01 0.01 0.03 -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 -0.00 -0.01 -0.00 -0.01 -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 -0.03 -0.02 -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 -0.01 -0.00 0.01 0.03 0.01 -0.01 -0.04 -0.06 -0.00 -0.00 0.00 -0.01 -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 -0.00 0.01 -0.00 -0.00 -0.01 0.00 -0.01 0.03 -0.00 -0.02 0.11 0.68 0.11 0.66 0.06 -0.03 -0.18 0.17 -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 0.01 0.01 -0.01 -0.01 -0.01 0.01 -0.00 0.00 -0.00 0.03 -0.05 0.02 0.03 0.02 0.02 -0.00 -0.00 -0.01 -0.02 0.00 0.02 -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 -0.22 0.18 -0.43 -0.15 0.46 0.15 -0.34 0.02 -0.07 -0.04 -0.28 -0.18 -0.01 0.06 0.16 -0.05 -0.10 0.09 0.19 -0.17 -0.18 0.20 0.18 -0.13 -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 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 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 0.02 -0.00 -0.00 0.01 0.00 -0.00 0.01 -0.01 0.01 0.01 0.01 0.01 0.03 0.00 -0.03 0.04 0.01 -0.05 -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 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 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 -0.12 -0.04 0.13 0.04 -0.10 -0.01 -0.01 -0.01 -0.08 -0.07 -0.13 0.21 0.31 -0.19 -0.26 0.22 -0.24 0.31 0.38 -0.32 -0.36 0.29 0.01 -0.01 -0.00 0.01 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.01 0.00 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 0.01 -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 -0.00 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 -0.01 -0.00 0.00 -0.02 0.03 -0.04 -0.01 0.01 -0.02 -0.01 0.02 0.01 -0.02 -0.00 0.00 -0.00 -0.01 -0.01 0.02 -0.03 -0.05 0.03 0.04 -0.03 -0.02 0.02 0.02 -0.02 -0.02 0.02 -0.01 0.01 -0.00 -0.01 0.00 0.00 0.00 -0.00 0.01 -0.01 0.00 0.01 0.11 0.17 -0.19 0.10 0.02 0.66 0.10 -0.64 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 0.01 0.01 -0.02 -0.01 -0.01 0.01 0.00 0.00 -0.00 -0.01 0.02 -0.02 -0.02 -0.01 -0.00 0.03 0.01 -0.05 -0.02 -0.00 0.02 -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 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.05 -0.10 0.20 0.07 -0.19 -0.07 0.19 0.02 -0.00 0.02 0.15 0.11 -0.17 0.30 0.45 -0.26 -0.37 0.32 0.16 -0.17 -0.20 0.18 0.19 -0.15 -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 0.02 -0.02 0.01 0.00 0.07 0.01 -0.07 0.02 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.03 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.03 -0.01 -0.01 0.00 0.00 -0.00 0.03 -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 0.05 0.01 -0.00 0.00 0.00 -0.00 -0.12 -0.00 -0.02 0.12 -0.11 -0.02 -0.12 0.10 0.01 0.04 0.14 0.06 0.19 -0.05 0.02 -0.09 -0.10 -0.05 0.00 -0.00 0.01 -0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.01 -0.01 0.01 -0.02 0.02 -0.01 0.03 -0.01 0.02 0.02 -0.03 -0.02 0.01 -0.64 0.40 0.03 -0.36 0.30 0.04 -0.07 0.01 -0.12 0.07 -0.10 -0.09 -0.00 0.01 0.01 0.01 0.00 -0.03 -0.00 0.03 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.03 0.01 0.01 0.01 -0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 0.02 0.01 0.01 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 -0.01 0.00 -0.00 -0.00 0.00 -0.08 -0.03 0.01 -0.01 -0.02 0.01 0.10 0.40 0.15 0.07 -0.19 -0.06 -0.09 -0.33 -0.13 0.06 0.19 0.08 -0.18 0.29 0.07 0.05 -0.38 -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 -0.01 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.02 0.02 -0.04 -0.01 -0.00 -0.00 0.01 0.00 -0.00 -0.16 -0.05 -0.04 0.49 -0.10 0.05 -0.01 -0.01 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 -0.00 0.00 -0.01 -0.01 -0.00 0.02 0.04 -0.03 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.01 0.02 -0.01 0.01 0.01 -0.01 0.14 0.06 -0.05 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.01 -0.00 -0.00 0.00 -0.09 -0.08 0.07 -0.02 -0.06 0.05 -0.29 -0.02 -0.05 0.29 -0.12 0.01 0.34 0.09 0.09 -0.22 -0.02 -0.05 -0.27 0.07 -0.03 0.10 0.01 0.02 -0.01 0.00 0.00 -0.01 0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.02 0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.02 -0.03 -0.02 0.04 -0.06 -0.00 -0.00 -0.00 0.02 0.01 -0.00 -0.48 0.39 0.07 0.16 -0.23 -0.05 0.02 0.03 -0.02 0.01 -0.04 -0.03 -0.01 0.00 0.01 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 0.00 -0.01 0.01 0.00 -0.09 -0.16 0.14 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.07 -0.05 0.01 -0.02 -0.04 0.03 -0.35 -0.21 0.16 -0.00 -0.00 0.01 -0.01 -0.00 0.00 -0.00 0.03 -0.03 0.02 0.01 -0.00 0.44 0.29 -0.21 0.10 0.26 -0.23 -0.01 0.00 0.01 0.14 -0.06 0.01 0.17 -0.01 0.03 -0.11 0.01 -0.02 -0.16 0.06 -0.01 0.05 -0.03 -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 0.06 -0.00 -0.01 0.00 -0.00 0.01 -0.01 0.01 -0.03 0.02 0.04 0.01 0.08 -0.11 0.17 0.01 0.03 0.00 -0.13 -0.03 -0.01 -0.19 0.18 0.01 0.14 -0.14 -0.02 0.01 0.01 0.00 -0.00 -0.01 -0.00 0.01 -0.00 -0.01 -0.00 0.00 0.02 0.02 -0.02 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 -0.15 -0.28 0.24 0.00 -0.00 0.00 0.00 -0.00 0.00 0.07 0.04 0.01 0.03 -0.12 0.08 0.22 0.13 -0.10 0.00 0.00 -0.01 -0.02 -0.00 0.01 0.01 -0.02 0.01 0.03 0.02 0.01 -0.30 -0.19 0.14 0.15 0.49 -0.46 -0.04 0.01 -0.01 -0.02 0.01 -0.00 -0.03 0.01 -0.00 0.01 -0.00 0.00 0.03 -0.01 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 -0.05 0.01 0.01 0.01 0.01 0.01 -0.01 0.02 -0.07 -0.03 -0.02 -0.02 -0.08 0.06 -0.10 -0.00 0.05 -0.01 -0.26 -0.03 -0.07 0.01 -0.02 0.01 -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 -0.02 0.01 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 -0.02 0.02 -0.04 -0.13 0.18 -0.43 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -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 0.00 0.01 0.00 0.00 -0.01 0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.01 0.03 -0.05 0.16 -0.30 0.68 -0.02 -0.01 0.03 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.04 -0.01 0.00 -0.00 -0.00 -0.04 -0.02 -0.01 0.18 0.04 -0.16 0.11 0.11 -0.18 0.15 -0.00 -0.06 0.14 0.05 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 0.01 0.01 0.00 0.00 0.00 0.03 -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 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.04 -0.18 -0.11 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.02 0.01 0.00 -0.09 -0.18 0.05 -0.24 0.73 0.56 -0.00 -0.01 0.00 -0.01 0.04 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 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -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 -0.04 -0.03 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 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.05 -0.18 -0.11 0.00 -0.00 0.02 -0.10 0.55 0.38 0.22 -0.05 -0.01 0.00 0.01 -0.00 -0.00 0.01 0.00 0.05 0.12 -0.04 0.14 -0.49 -0.40 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 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 -0.00 0.01 0.02 0.01 0.01 -0.01 -0.01 -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 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.14 0.55 0.35 -0.09 0.04 -0.31 0.04 -0.24 -0.17 -0.12 0.02 0.01 -0.03 -0.06 0.02 -0.04 0.12 0.09 0.06 0.14 -0.05 0.12 -0.41 -0.33 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.02 -0.04 0.01 -0.03 -0.03 -0.02 0.00 -0.00 -0.01 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 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.10 0.40 0.26 -0.10 0.04 -0.34 -0.07 0.40 0.28 0.39 -0.08 -0.02 -0.02 -0.04 0.01 -0.02 0.07 0.06 -0.06 -0.13 0.05 -0.10 0.34 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 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -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 0.02 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 -0.02 0.02 0.01 0.01 -0.01 0.02 0.40 -0.12 0.19 -0.10 0.71 0.02 -0.03 -0.19 -0.49 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.02 -0.04 -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 -0.46 0.66 0.31 0.25 -0.22 0.37 -0.01 0.00 -0.01 0.00 -0.03 -0.00 0.00 0.01 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 -0.01 -0.01 -0.07 -0.05 0.02 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 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.06 0.21 0.13 0.20 -0.10 0.65 0.02 -0.16 -0.12 0.62 -0.11 -0.03 -0.01 -0.02 0.01 -0.02 0.05 0.04 0.01 0.02 -0.01 0.02 -0.06 -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 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 0.02 0.06 -0.05 0.04 0.02 -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 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.08 -0.32 -0.19 -0.16 0.08 -0.51 0.05 -0.32 -0.22 0.61 -0.11 -0.03 0.02 0.03 -0.01 0.02 -0.05 -0.04 0.02 0.05 -0.02 0.02 -0.06 -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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.06 0.06 -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 -0.01 -0.02 -0.01 0.00 0.00 0.00 0.25 -0.37 -0.19 0.42 -0.38 0.66 0.00 -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 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.03 -0.08 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 0.01 0.00 0.00 -0.00 0.01 -0.01 0.05 0.04 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.36 0.82 -0.36 -0.05 0.18 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 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.03 -0.08 -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 0.01 -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 0.01 -0.27 0.06 -0.14 -0.10 0.66 0.01 0.06 0.22 0.62 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.04 -0.08 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 -0.01 0.04 0.03 -0.00 0.00 -0.01 -0.00 0.01 0.00 -0.00 0.00 0.00 0.49 0.80 -0.28 -0.06 0.15 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 -0.01 -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 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.07 0.01 -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 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.72 -0.21 0.35 0.01 -0.14 -0.02 0.03 0.20 0.49 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.04 -0.07 -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 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.03 0.04 0.02 0.50 0.78 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 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.05 -0.06 -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 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.52 0.75 0.38 -0.03 -0.04 -0.02 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 17 16 16 9 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 298.150 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 38 39 40 17 16 16 9 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.96885 31.97207 31.97207 18.99840 15.99491 15.99491 15.99491 14.00307 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 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 1.00783 1.00783 403.02274 0.9999 -0.01179 0.00719 0.01181 0.99993 -0.00246 -0.00716 0.00254 0.99997 asymmetric 1 0.01317 0.00571 0.00451 0.27439 0.11899 0.09388 767486.1 29.35 43.12 44.95 60.56 68.45 102.98 108.13 129.02 156.93 168.16 200.81 225.23 245.83 255.96 264.28 306.29 339.19 358.72 365.93 418.49 434.12 440.86 465.57 490.86 523.28 550.52 564.26 580.05 592.12 623.72 660.67 668.79 692.95 764.67 807.57 833.55 835.52 859.84 878.85 916.72 919.38 952.46 987.10 1030.76 1050.49 1074.12 1116.81 1194.03 1222.20 1234.68 1247.09 1267.05 1284.32 1299.51 1323.77 1336.11 1350.76 1381.84 1428.73 1438.62 1557.73 1575.18 1631.08 1634.86 1667.32 1672.23 1684.62 1688.92 1710.84 1739.02 1775.43 1796.12 1822.05 1844.67 1848.76 1869.40 1878.59 1910.12 1952.99 1955.77 1985.91 1999.03 2004.28 2013.74 2019.96 2082.51 2108.43 2118.15 2122.19 2125.55 2136.14 2146.12 2147.59 2166.64 2293.75 2332.54 2370.28 2469.57 2512.46 4343.42 4359.28 4366.39 4370.81 4400.74 4414.31 4439.85 4446.53 4499.88 4517.36 4521.00 4525.42 4562.11 4620.65 4639.68 0.292320 0.316054 0.316998 0.236648 -2327.114401 -2327.090667 -2327.089723 -2327.170073 198.327 88.176 169.112 0.000 0.000 0.000 0.889 2.981 43.873 0.889 2.981 35.904 196.550 82.214 89.335 1 0.593 1.986 6.595 2 0.594 1.984 5.831 3 0.594 1.983 5.749 4 0.595 1.980 5.158 5 0.595 1.978 4.916 6 0.598 1.968 4.110 7 0.599 1.966 4.014 8 0.602 1.956 3.667 9 0.606 1.942 3.285 10 0.608 1.935 3.151 11 0.615 1.914 2.810 12 0.620 1.895 2.591 13 0.626 1.878 2.426 14 0.628 1.870 2.350 15 0.631 1.862 2.291 16 0.644 1.821 2.019 17 0.655 1.786 1.835 18 0.662 1.764 1.735 19 0.665 1.755 1.700 20 0.687 1.691 1.469 21 0.694 1.670 1.407 22 0.697 1.662 1.382 23 0.708 1.628 1.292 24 0.721 1.593 1.207 25 0.737 1.547 1.106 26 0.752 1.507 1.029 27 0.760 1.487 0.992 28 0.769 1.463 0.951 29 0.776 1.445 0.921 30 0.794 1.397 0.847 31 0.817 1.341 0.768 32 0.822 1.328 0.752 33 0.838 1.291 0.706 34 0.886 1.180 0.584 35 0.917 1.115 0.521 36 0.936 1.076 0.487 37 0.937 1.073 0.484 38 0.956 1.037 0.454 39 0.970 1.009 0.431 0.405025e+26 25.607482 58.963406 0.812408e+10 9.909774 22.818099 0.100000e+01 0.000000 0.000000 0.318015e+09 8.502448 19.577611 0.156769e+08 7.195259 16.567697 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 8.6021 -0.2333 6.7170 10.9165 -149.9208 -173.1025 -170.9953 -4.6868 9.7055 15.3624 14.7521 -8.4296 -6.3224 -4.6868 9.7055 15.3624 261.5201 42.2151 25.2450 2.3138 -63.4520 65.7366 -6.2216 -16.2681 42.9828 -18.4459 -9261.2330 -3699.4435 -1113.0805 -185.9067 223.6454 102.8833 145.4896 92.9194 53.1485 -2241.0954 -1881.4597 -820.0474 131.2142 -19.5236 -83.1354 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -2327.406721 3.885E-9 1.169E-5 0.29232 0.3160542 -2327.0906668 -2327.0897226 -2327.1700733 11.3488776,-9.6460763,-1.7028013,-3.6401947,6.1860334,11.0274775 C01 [X(C15H15Cl1F1N3O3S2)] 3.4178414 -0.3366159 2.5789453 -1.0900933 -0.0721899 -0.1377982 -0.0551274 -0.1323668 -0.0403244 -0.2034294 -0.0495264 -0.1076585 -0.4695874 -0.280695 0.0326238 -0.6339558 -0.5566342 0.3814198 0.1974555 0.3471484 -0.1974832 0.0635631 0.3353537 0.216829 0.2184987 -0.3152631 -0.0977186 0.1770149 -0.1087482 -0.1333834 -0.5980266 0.6342363 0.2355008 0.5278887 -1.3719056 -0.4618476 0.1952973 -0.5427616 -0.3619112 -1.0560653 -0.6604397 0.399454 -0.5658464 -1.7761084 0.8895533 0.3138354 0.866293 -1.0710822 -1.9225563 -0.3989326 -0.2376912 -0.2552863 -0.6759249 0.1173005 -0.1001234 0.2403497 -0.627226 -0.9108152 -0.0603423 -0.1235967 0.2312593 -0.8674516 0.4272897 -0.4115049 0.4981684 -1.0835039 -2.1271944 -0.2003883 -0.1234245 0.967664 -0.2928985 0.2956195 -0.203378 0.0248026 -0.4129457 -1.0468827 0.5294015 -0.5637865 -0.2274681 -0.3635544 0.2033329 -0.6254924 0.5707069 -0.9132815 -2.8572712 -0.469217 0.078251 -1.1005593 -1.1214196 0.3596442 0.3280606 0.4336654 -0.6362409 0.1087417 -0.0125957 -0.025802 -0.0174189 0.1456621 0.030698 -0.0813542 0.078488 0.068298 -0.0113972 -0.0066534 -0.0144373 0.0277124 0.1335071 0.0358853 0.0437725 0.0476419 0.1265535 0.4479426 -0.1373851 0.1933347 -0.4986355 0.2526976 -0.0910655 0.3491416 -0.0584366 0.7415619 1.0210588 -0.2093528 0.086018 -0.0770124 0.1391004 0.1974919 0.0455163 0.017334 0.3626526 2.7608775 0.6085897 -0.0882243 1.2155282 1.3661298 -0.7678151 -0.5920623 -0.850184 0.7907604 2.0579004 0.7515091 -0.0839637 0.7809623 2.1048987 -1.2510919 -0.0102789 -1.2837821 1.324594 2.0303764 0.0746458 0.0404703 0.1289794 0.1235519 0.0275865 0.4341203 0.0155822 0.102606 -0.4689178 0.0847667 0.1180548 0.1083036 -0.3075822 -0.0351822 0.0934472 -0.0505794 -0.1726829 0.2471584 -0.590131 -0.2090927 -0.659715 1.3737323 0.4285061 -0.323314 0.5660005 0.2857312 -0.149241 -0.496198 -0.262075 -0.4803761 0.7354711 0.3144904 -0.2579163 0.3022854 0.1060979 -0.1792728 0.046849 0.0358863 -0.1515637 -0.1456032 -0.0019859 -0.0387603 0.0252625 -0.1106062 1.2888133 0.0787196 0.2399255 0.2003184 -0.1487368 -0.0152084 0.3204125 -0.0360041 -0.0245932 -0.130042 0.0327546 0.1751266 0.1346329 0.1194389 0.0633197 0.2028815 0.1830186 -0.0565411 2.1999317 0.2546831 0.3467787 -0.0953234 0.9351595 -0.5345375 0.5377591 -0.857511 1.2511778 0.7019645 0.2253796 -0.1323514 0.2471671 0.4978525 -0.0546331 -0.2649132 -0.0983259 0.3286279 0.0117609 0.0173735 0.0349446 0.0280432 -0.0843817 -0.0947546 0.0802599 -0.1469724 -0.0110791 0.0060923 0.0258126 -0.0677894 0.0221606 0.0512832 0.0776906 -0.0803586 0.0990555 -0.1247701 0.0913103 0.0403461 0.0498406 0.0017023 -0.0931355 -0.1011621 0.000355 -0.0967828 -0.0800571 -0.2059244 0.0073302 0.001505 0.0264795 0.0768433 0.0169824 0.0000317 0.0167257 0.0668654 0.0407821 -0.0772359 0.0235477 -0.0752631 0.0090531 0.0298228 -0.0307083 0.009772 0.0545003 -0.0163649 0.0865118 0.0234814 0.093526 -0.0399437 -0.1448672 -0.1288413 -0.0311127 -0.124006 0.029718 0.0089328 -0.0089197 -0.0510831 -0.0219907 0.0517366 0.0321391 0.0440197 0.0828895 -0.0983914 0.0475101 -0.0672364 0.1250463 -0.0102941 -0.1262749 0.049377 -0.1014264 -0.061186 0.0703254 -0.0340504 -0.0433238 -0.0291871 0.1225612 -0.053896 -0.0786165 -0.0456781 0.1382644 0.0980909 -0.0370428 -0.0232735 -0.0136581 0.1004497 -0.0555419 -0.0304295 -0.0604921 0.1662204 0.0877062 -0.0268465 0.0178665 0.0000503 0.0156992 -0.0242976 0.02349 -0.0008245 0.1332503 0.0070288 -0.0877094 -0.1122904 -0.0301193 0.0014992 0.0440024 -0.0628425 0.0450212 0.0698555 -0.0773553 -0.0015002 -0.0314465 0.0462818 0.0694054 0.0518338 -0.0530903 0.0711628 0.0778026 0.0124717 0.0541158 0.0434486 -0.0457289 -0.1241599 -0.019913 0.0799544 -0.0521126 0.0901951 0.0317842 -0.0859158 -0.0363647 -0.0688772 0.0753588 -0.0720888 0.0730926 -0.0312437 -0.0582663 457.7537305|21.0994483|349.747666|9.2684989|1.4459892|268.6577747 0.000003111 -0.000006381 -0.000009858 0.000014645 -0.000002461 0.000001436 0.000001817 -0.000004466 0.000000455 -0.000005604 0.000014287 -0.000004876 0.000001279 0.000004968 0.000005445 -0.000020657 -0.000012844 -0.000019422 -0.000002994 -0.000005239 -0.000005818 -0.000031111 0.000040417 0.000011405 0.000006656 -0.000032455 0.000001736 -0.000007710 -0.000028521 -0.000004267 0.000001911 -0.000003088 0.000005981 0.000004737 0.000006516 0.000002542 0.000003410 -0.000010346 -0.000012931 -0.000008565 0.000013483 0.000003567 0.000041450 0.000019304 -0.000007902 -0.000016572 0.000010851 0.000004265 -0.000007529 0.000019433 0.000003931 -0.000006988 -0.000006337 -0.000012397 0.000028029 -0.000020666 -0.000013590 0.000019176 0.000006526 0.000003464 -0.000006851 0.000005350 -0.000004774 -0.000005898 -0.000014881 -0.000016968 -0.000009482 -0.000015985 -0.000009892 0.000018413 0.000003192 0.000040869 -0.000004526 0.000006867 0.000009904 0.000001480 0.000005070 -0.000001071 -0.000001227 0.000000462 -0.000002459 -0.000001804 -0.000000626 0.000005325 -0.000002460 0.000005367 0.000003706 0.000001734 0.000002313 -0.000003108 -0.000000385 -0.000001223 -0.000001019 -0.000000778 0.000004584 0.000008980 0.000004379 0.000008558 0.000003092 -0.000002953 0.000000119 0.000002452 0.000006065 -0.000001517 -0.000011457 -0.000003689 -0.000006474 -0.000000142 0.000000193 -0.000003734 -0.000003326 -0.000004553 -0.000000554 0.000007107 -0.000004482 -0.000002351 0.000007680 -0.000001666 0.000002483 0.000011934 388.7602031999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;4;8;9;10;5;6;7;2;3;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nCl0S0S0F0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.1267,-1.4064,-.7866;1.1943,.4002,-1.5841;-3.6765,.9727,.7152;-.6652,-3.746,-1.2556;3.3148,1.9566,-2.1051;-.2392,2.7512,.994;-1.8657,3.3666,-.4372;2.9245,-.9418,-.1653;3.5941,.2156,-.6264;.7576,-1.7681,.0675;4.916,-1.6125,1.1169;5.6068,-.3218,.6706;3.4023,-1.4311,1.1473;5.0643,.1245,-.6827;1.5761,-.931,-.4406;2.8928,1.0007,-1.4799;-.6169,-1.645,-.1552;-1.3415,-.5409,.3129;-1.333,-2.6584,-.7929;-2.722,-.4235,.1355;-2.6988,-2.5875,-.9859;-3.3851,-1.4701,-.5251;-2.4219,2.0322,1.511;-1.5045,2.781,.5585;.7332,3.5231,.2415;5.1691,-2.4283,.4314;5.2473,-1.905,2.1163;5.4369,.4697,1.4083;6.686,-.4681,.5819;2.8897,-2.372,1.3328;3.1066,-.7086,1.9179;5.4255,1.1114,-.9648;5.3318,-.5903,-1.469;-.7803,.2206,.8344;-3.2129,-3.392,-1.4959;-3.0173,2.7888,2.0308;-1.8574,1.4825,2.2631;1.7029,3.2336,.6404;.5547,4.5878,.4022;.6681,3.2935,-.8207; Gaussian 16 27-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 114 C1[X(C15H15ClFN3O3S2)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) 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 0 0 0 388.7602031999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;4;8;9;10;5;6;7;2;3;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nCl0S0S0F0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.1267,-1.4064,-.7866;1.1943,.4002,-1.584;-3.6765,.9727,.7152;-.6652,-3.746,-1.2556;3.3148,1.9566,-2.1051;-.2392,2.7512,.994;-1.8657,3.3666,-.4372;2.9245,-.9418,-.1653;3.5941,.2156,-.6264;.7576,-1.7681,.0675;4.916,-1.6125,1.1169;5.6068,-.3218,.6706;3.4023,-1.4311,1.1473;5.0643,.1245,-.6827;1.5761,-.931,-.4406;2.8928,1.0007,-1.4799;-.6169,-1.645,-.1552;-1.3415,-.5409,.3129;-1.333,-2.6584,-.7929;-2.722,-.4235,.1355;-2.6988,-2.5875,-.9859;-3.3851,-1.4701,-.5251;-2.4219,2.0322,1.511;-1.5045,2.781,.5585;.7332,3.5231,.2415;5.1691,-2.4283,.4314;5.2473,-1.905,2.1163;5.4369,.4697,1.4083;6.686,-.4681,.5819;2.8897,-2.372,1.3328;3.1066,-.7086,1.9179;5.4255,1.1114,-.9648;5.3318,-.5903,-1.469;-.7803,.2206,.8344;-3.2129,-3.392,-1.4959;-3.0173,2.7888,2.0308;-1.8574,1.4825,2.2631;1.7029,3.2336,.6404;.5547,4.5878,.4022;.6681,3.2935,-.8207; oldchk=/home/proyectos/herbicida/NuevosCalculos/Herbicides_unique/14_herbicides #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 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=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction fluthiacet-methyl CONF12 octanol 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 38 39 40 35 32 32 19 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 31.9720718 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 1 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 13.6000000 13.6000000 6.7500000 5.6000000 5.6000000 5.6000000 4.5500000 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 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 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 689 A 664 A 664 1065 689 104 104 2771.5734947521 40 40 40 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 -0.0492758581 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 6.622291 0.000000 3.165193 5.416473 0.000000 5.059509 4.555898 5.934403 0.000000 9.181897 2.681488 7.602589 7.005782 0.000000 6.659132 3.772073 3.880168 6.888788 4.781904 0.000000 5.791260 4.413426 3.215272 7.259489 5.622028 2.252209 0.000000 8.088526 2.609104 6.929177 4.683822 3.509321 4.999142 6.448434 0.000000 8.871798 2.590410 7.431961 5.850724 2.301197 4.873347 6.306665 1.414338 0.000000 5.956915 2.760380 5.252784 2.772506 5.013229 4.719731 5.788030 2.330819 3.530186 0.000000 10.223556 5.019691 8.981905 6.428808 5.067887 6.755229 8.555577 2.461689 2.851062 4.291601 0.000000 10.886141 5.007512 9.373199 7.400870 4.260132 6.612408 8.406528 2.877108 2.453997 5.096134 1.530490 0.000000 8.745517 3.960977 7.488217 5.260877 4.697031 5.547567 7.299322 1.480125 2.427864 2.876475 1.524836 2.513515 0.000000 10.305903 3.983184 8.892417 6.937983 2.905284 6.151329 7.654866 2.446071 1.474137 4.763684 2.505552 1.524765 2.920830 0.000000 6.728541 1.795951 5.705167 3.689398 3.759227 4.348780 5.505938 1.376282 2.328404 1.276242 3.747666 4.225215 2.471119 3.652454 0.000000 8.401648 1.804576 6.926351 5.936368 1.217654 4.358203 5.415539 2.345663 1.355186 3.823562 4.203007 3.706642 3.615969 2.473598 2.558383 0.000000 4.560050 3.083002 4.119560 2.372175 5.677296 4.559611 5.172592 3.610580 4.627760 1.397796 5.677304 6.416163 4.230359 5.973737 2.323880 4.590488 0.000000 4.035543 3.303717 2.811502 3.631836 5.810805 3.537919 4.013252 4.311467 5.080847 2.443855 6.399307 6.960988 4.898201 6.516833 3.038496 4.849774 1.401194 0.000000 3.994932 4.045809 4.577209 1.357503 6.680019 5.801195 6.059035 4.633327 5.706511 2.429746 6.617515 7.467476 5.262519 6.977321 3.401660 5.631970 1.395208 2.388932 0.000000 2.756633 4.355766 1.787815 4.147820 6.864982 4.120687 3.927670 5.678238 6.393902 3.730927 7.792009 8.346594 6.288532 7.848358 4.366117 6.013653 2.451139 1.396757 2.790362 0.000000 2.707288 4.943741 4.065050 2.355916 7.620048 6.202597 6.037189 5.916424 6.898364 3.705114 7.959760 8.767052 6.565945 8.228816 4.616980 6.662271 2.431665 2.778154 1.381178 2.437478 0.000000 1.762236 5.058691 2.755026 3.620964 7.689433 5.479409 5.070550 6.341960 7.180619 4.195466 8.463151 9.143486 6.990531 8.600052 4.991147 6.813884 2.798332 2.396258 2.386421 1.404111 1.390004 0.000000 4.941517 5.031831 1.824774 6.642799 6.781680 2.355514 2.426018 6.343402 6.637832 5.160863 8.202654 8.408789 6.785829 8.030910 5.345352 6.185092 4.422201 3.036960 5.338102 2.830593 5.258617 4.164043 0.000000 5.697759 4.188314 2.830587 6.826180 5.567714 1.338452 1.210284 5.830872 5.829311 5.104119 7.799810 7.759531 6.493432 7.193544 4.926146 5.163384 4.570214 3.334947 5.607436 3.454019 5.712546 4.773149 1.519771 0.000000 7.726336 3.646617 5.116113 7.552253 3.824235 1.451829 2.690596 4.990256 4.458452 5.294116 6.681068 6.222499 5.699884 5.582442 4.584189 3.740257 5.356293 4.563549 6.599339 5.246503 7.115187 6.517729 3.713419 2.378763 0.000000 10.417875 5.278484 9.481142 6.214603 5.394457 7.509628 9.155593 2.757590 3.254256 4.475528 1.095244 2.164789 2.151473 2.787322 3.989036 4.537953 5.868195 6.779772 6.620435 8.147199 7.996185 8.660759 8.870488 8.467031 7.425196 0.000000 10.784040 5.952628 9.480406 7.050983 6.038756 7.282978 9.214394 3.395447 3.840918 4.937031 1.092763 2.173903 2.137215 3.462195 4.578662 5.188368 6.294130 6.966050 7.234102 8.344350 8.557506 9.038000 8.642030 8.364934 7.304562 1.766021 0.000000 10.951118 5.192213 9.153512 7.880575 4.365581 6.131487 8.070050 3.283387 2.756964 5.357379 2.166068 1.095266 2.796553 2.151882 4.504009 3.885360 6.600359 6.940329 7.775771 8.305737 9.014936 9.237375 8.013276 7.365255 5.727967 3.069964 2.485210 0.000000 11.928695 5.966976 10.463032 8.255947 4.946162 7.648076 9.427394 3.864136 3.389348 6.091064 2.174599 1.092702 3.468424 2.140188 5.231741 4.560359 7.433763 8.032394 8.425729 9.418714 9.748096 10.181243 9.490485 8.811466 7.175107 2.483140 2.547312 1.767171 0.000000 8.347821 4.366640 7.394751 4.606987 5.544050 6.012649 7.660163 2.071531 3.321209 2.551781 2.174718 3.467678 1.087436 3.876070 2.635679 4.391609 3.877943 4.721874 4.736224 6.059764 6.054265 6.605931 6.902264 6.816272 6.371334 2.451867 2.527950 3.816978 4.312880 0.000000 8.694140 4.141233 7.091052 5.789875 4.830167 4.900824 6.846686 2.104105 2.750493 3.172430 2.175427 2.820707 1.096885 3.360031 2.820292 3.809447 4.363332 4.731776 5.555222 6.101670 6.757617 6.977859 6.183979 5.940295 5.133284 3.069390 2.460382 2.660494 3.828180 1.776606 0.000000 10.849903 4.335035 9.256749 7.795833 2.543540 6.214095 7.650207 3.333100 2.066664 5.580920 3.465980 2.182099 3.875425 1.088163 4.389100 2.586891 6.690577 7.082055 7.740750 8.363523 8.926775 9.191561 8.280053 7.289211 5.411938 3.813812 4.315539 2.458436 2.544867 4.883012 4.123064 0.000000 10.512426 4.255954 9.400079 6.779877 3.310531 6.947514 8.277996 2.760022 2.092572 4.966990 2.811511 2.173837 3.357805 1.095740 3.908799 2.912031 6.182615 6.907274 7.010964 8.213722 8.289288 8.811868 8.710742 7.887372 6.402563 2.648836 3.819663 3.068186 2.460725 4.121676 4.054147 1.777330 0.000000 4.915854 3.127335 2.994549 4.484976 5.331425 2.592720 3.562624 4.009575 4.611909 2.628340 5.990679 6.412237 4.507811 6.039132 2.916241 4.410938 2.118145 1.080152 3.352988 2.161783 3.857452 3.389933 2.536577 2.675090 3.680902 6.525005 6.518761 6.248637 7.502325 4.520956 4.140726 6.522515 6.581863 0.000000 2.847487 5.814787 4.914662 2.583420 8.461039 7.265088 6.972444 6.741091 7.752791 4.565755 8.721945 9.586835 7.388690 9.029919 5.486793 7.521691 3.404247 3.860417 2.136885 3.422644 1.082357 2.160051 6.252085 6.726460 8.149195 8.654599 9.318528 9.907899 10.528785 6.803200 7.667516 9.756272 8.992292 4.939499 0.000000 5.476009 6.042354 2.337436 7.683462 7.608789 2.965519 2.784107 7.351570 7.575825 6.234511 9.118318 9.268308 7.732977 8.931687 6.406534 7.102942 5.495363 4.104378 6.362561 3.741385 6.173078 4.980539 1.094157 2.111049 4.219913 9.838415 9.504894 8.788594 10.337406 7.874847 7.053125 9.114206 9.663025 3.609831 7.118825 0.000000 5.322975 5.028363 2.442297 6.413947 6.786539 2.416365 3.292644 5.885670 6.298669 4.714303 7.534686 7.842585 6.115396 7.644121 4.992326 6.066824 4.143418 2.857106 5.173099 2.984385 5.275312 4.338815 1.089237 2.171721 3.868153 8.247536 7.872342 7.413724 8.923105 6.185234 5.437032 7.974835 8.361159 2.189397 6.302978 1.762307 0.000000 8.379060 3.637926 5.835619 7.610248 3.430191 2.032094 3.730049 4.424348 3.780167 5.122299 5.833995 5.280358 4.990373 4.766176 4.304395 3.301046 5.460268 4.860243 6.781339 5.762673 7.476957 7.026401 4.383505 3.240143 1.087738 6.641969 6.414532 4.708680 6.207891 5.771503 4.375262 4.575815 5.678048 3.909190 8.522107 4.940799 4.286631 0.000000 8.344012 4.678675 5.574061 8.584168 4.563695 2.086558 2.837957 6.042695 5.423296 6.367906 7.614155 7.049812 6.700065 6.437001 5.675420 4.677173 6.366419 5.468749 7.582868 5.993436 7.999874 7.285625 4.076903 2.743942 1.091421 8.397622 8.192390 6.465825 7.949084 7.399800 6.071342 6.138275 7.289328 4.587108 9.026335 4.318412 4.350245 1.791364 0.000000 7.461243 3.038202 5.159482 7.177791 3.231388 2.100110 2.563667 4.843387 4.251208 5.139672 6.772571 6.299618 5.802628 5.421136 4.337646 3.262021 5.146155 4.475061 6.279396 5.120861 6.778642 6.261605 4.071337 2.623897 1.088670 7.386924 7.524598 5.973604 7.234144 6.455292 5.427949 5.235951 6.103615 3.778866 7.759745 4.687026 4.378088 1.791378 1.784223 0.000000 C15H15ClFN3O3S2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 388.7602031999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;4;8;9;10;5;6;7;2;3;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nCl0S0S0F0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.2156,-1.2591,-.4494;1.1707,.206,-1.4104;-3.6942,1.2546,.7277;-.8354,-3.79,-.5362;3.3484,1.6031,-2.1149;-.1989,2.9378,.801;-1.7919,3.4039,-.7214;2.8421,-.9845,.2011;3.5553,.0748,-.4069;.6458,-1.6972,.5189;4.799,-1.5382,1.588;5.5381,-.3456,.9765;3.2924,-1.3035,1.5744;5.0218,-.0727,-.432;1.497,-.9664,-.0896;2.8885,.7575,-1.3691;-.7218,-1.5599,.2644;-1.4108,-.3779,.5668;-1.4682,-2.627,-.2362;-2.7849,-.2397,.3579;-2.8292,-2.5375,-.454;-3.4793,-1.3446,-.1602;-2.4093,2.371,1.3852;-1.459,2.9497,.3499;.8057,3.565,-.0388;5.0286,-2.4491,1.0248;5.1124,-1.7007,2.6222;5.3904,.5455,1.5959;6.6121,-.5391,.9222;2.7458,-2.1919,1.8816;3.0165,-.4718,2.2343;5.4195,.853,-.843;5.2699,-.898,-1.1088;-.8272,.4291,.9852;-3.3673,-3.387,-.8545;-2.9817,3.2119,1.7883;-1.8701,1.9119,2.2128;1.7615,3.3009,.4081;.6634,4.6471,-.0287;.7406,3.1931,-1.0599; 0.2743917 0.1189853 0.0938756 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= 664 RedAO= T EigKep= 1.63D-06 NBF= 664 NBsUse= 662 1.00D-06 EigRej= 5.82D-07 NBFU= 662 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= 682 680 680 682 682 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -2327.40672095552 -2327.40672096 1 2.320979605760e+03 -1.103252981907e+04 3.612619075099e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830187379 LenY= 2829711969 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. PT960.900S 2024-09-27T18:42:29.000 -101.56573 -88.89272 -88.87255 -24.70160 -19.18505 -19.12902 -19.12866 -14.40597 -14.40209 -14.32175 -10.32439 -10.32175 -10.30270 -10.27017 -10.25214 -10.23540 -10.23284 -10.22299 -10.22271 -10.21952 -10.21668 -10.20005 -10.19663 -10.17643 -10.17582 -9.48030 -7.97962 -7.95807 -7.24484 -7.23512 -7.23486 -5.94274 -5.93953 -5.93418 -5.92229 -5.91808 -5.91169 -1.23896 -1.12499 -1.09632 -1.05266 -1.03826 -0.96898 -0.91294 -0.88554 -0.85296 -0.84189 -0.82736 -0.79066 -0.77722 -0.75973 -0.73635 -0.72576 -0.68223 -0.67681 -0.66126 -0.63941 -0.61698 -0.60218 -0.57550 -0.56417 -0.55481 -0.53396 -0.52644 -0.52009 -0.50873 -0.50467 -0.50070 -0.49488 -0.49033 -0.48371 -0.47298 -0.47130 -0.46006 -0.45519 -0.45273 -0.44934 -0.44034 -0.43869 -0.43126 -0.41574 -0.41420 -0.41142 -0.40023 -0.39206 -0.38508 -0.37710 -0.37340 -0.36470 -0.35702 -0.35212 -0.34880 -0.34288 -0.32706 -0.32456 -0.32378 -0.32084 -0.30560 -0.29977 -0.29270 -0.28505 -0.25610 -0.23521 -0.22375 -0.04285 -0.03208 -0.02480 -0.02351 -0.01475 -0.00819 -0.00145 0.00124 0.00789 0.01375 0.01860 0.02120 0.02507 0.03396 0.03479 0.03814 0.03847 0.04291 0.04888 0.05227 0.05697 0.06198 0.06385 0.06740 0.06985 0.07130 0.07582 0.07598 0.08011 0.08221 0.08508 0.08792 0.08962 0.09336 0.09891 0.10223 0.10253 0.10535 0.10749 0.11216 0.11726 0.11895 0.12034 0.12375 0.12812 0.13074 0.13427 0.13498 0.13930 0.14283 0.14408 0.14535 0.14883 0.15109 0.15200 0.15577 0.15783 0.16052 0.16715 0.16914 0.17206 0.17346 0.17859 0.18041 0.18546 0.18733 0.18947 0.19087 0.19526 0.19630 0.19918 0.20025 0.20425 0.20473 0.20862 0.21175 0.21356 0.22091 0.22199 0.22512 0.22663 0.22838 0.23020 0.23197 0.23551 0.23745 0.23844 0.24033 0.24515 0.24738 0.25144 0.25319 0.25822 0.25910 0.26235 0.26401 0.26602 0.27055 0.27492 0.27831 0.28012 0.28183 0.28380 0.28814 0.29105 0.29564 0.29960 0.30089 0.30259 0.30432 0.30908 0.31429 0.31688 0.31999 0.32212 0.32785 0.33249 0.33789 0.34255 0.34671 0.35025 0.35056 0.35331 0.35612 0.35962 0.36332 0.36629 0.36980 0.37563 0.38111 0.38236 0.38683 0.39354 0.39587 0.40303 0.40755 0.40975 0.41617 0.41787 0.42244 0.42545 0.43139 0.43908 0.44647 0.45444 0.45671 0.46135 0.46387 0.46774 0.47529 0.47827 0.48854 0.49612 0.50252 0.51420 0.51534 0.52277 0.53760 0.53937 0.54715 0.55159 0.55596 0.55786 0.56419 0.56614 0.57000 0.57467 0.58473 0.58833 0.59329 0.59936 0.60150 0.61292 0.61788 0.62027 0.62904 0.63540 0.63636 0.64642 0.65309 0.66095 0.66883 0.67349 0.67507 0.68237 0.68944 0.68992 0.69898 0.70119 0.70983 0.71362 0.71627 0.72182 0.72352 0.73201 0.73458 0.74152 0.74462 0.74652 0.75098 0.75738 0.76070 0.76613 0.76877 0.78125 0.78634 0.79374 0.79482 0.81127 0.81900 0.82788 0.83510 0.83953 0.84841 0.85114 0.85370 0.85888 0.86295 0.86841 0.88213 0.88352 0.89047 0.89620 0.90421 0.90488 0.90778 0.91125 0.91889 0.92685 0.93404 0.93916 0.95107 0.95477 0.96256 0.96412 0.97797 0.97985 1.00035 1.00365 1.00605 1.01278 1.02711 1.03072 1.03550 1.04870 1.06109 1.07015 1.07157 1.07596 1.08656 1.10194 1.11008 1.11246 1.12435 1.13685 1.15015 1.15330 1.16592 1.17085 1.18002 1.18715 1.19343 1.19818 1.21661 1.22816 1.22973 1.23923 1.24274 1.25215 1.26060 1.27644 1.28343 1.28791 1.28976 1.29222 1.29960 1.31837 1.33768 1.35470 1.36271 1.36735 1.37425 1.39521 1.40857 1.42472 1.42713 1.44597 1.45561 1.46907 1.47466 1.48789 1.48971 1.49831 1.51376 1.52374 1.52565 1.53946 1.54888 1.55406 1.55879 1.56466 1.56979 1.57579 1.57877 1.58955 1.60174 1.60691 1.61341 1.61490 1.62439 1.63009 1.63503 1.64939 1.65665 1.66352 1.66619 1.67064 1.68020 1.68636 1.69303 1.70833 1.71749 1.72053 1.73595 1.74042 1.74273 1.74960 1.76256 1.76570 1.77043 1.77654 1.78218 1.78303 1.79874 1.80035 1.80332 1.81365 1.83183 1.83558 1.84037 1.85324 1.85909 1.86854 1.88095 1.88842 1.89738 1.90471 1.92566 1.92827 1.94621 1.95443 1.97283 1.98144 1.99455 2.00557 2.01228 2.01940 2.02923 2.04313 2.06043 2.06584 2.07946 2.08582 2.09539 2.10796 2.11222 2.12077 2.13364 2.15269 2.16771 2.17536 2.18289 2.18399 2.19409 2.20557 2.20634 2.21434 2.23348 2.27066 2.27895 2.28044 2.28747 2.29003 2.30574 2.32620 2.35245 2.37902 2.38159 2.40936 2.42136 2.44274 2.45004 2.46369 2.48924 2.50047 2.51111 2.51354 2.52305 2.53157 2.54199 2.55021 2.55608 2.55947 2.57788 2.59947 2.60517 2.63511 2.64653 2.65574 2.66160 2.66450 2.66980 2.67355 2.68265 2.70913 2.71593 2.73429 2.74659 2.75029 2.75963 2.78273 2.79382 2.79680 2.80970 2.81324 2.81740 2.82323 2.83577 2.83774 2.84334 2.85292 2.85568 2.87040 2.87633 2.89064 2.89204 2.90936 2.91776 2.92704 2.93528 2.97004 2.99179 2.99512 3.00223 3.03168 3.03487 3.04449 3.07262 3.07802 3.09920 3.10833 3.12280 3.14639 3.16529 3.16961 3.18669 3.22407 3.22748 3.23081 3.23860 3.28326 3.33436 3.33572 3.36622 3.37110 3.38591 3.42381 3.47099 3.50355 3.53919 3.57667 3.57766 3.58923 3.61812 3.64070 3.68697 3.73420 3.74593 3.76909 3.78256 3.79156 3.80665 3.82143 3.83977 3.84196 3.86622 3.88006 3.92954 3.96767 3.97155 3.99210 4.03179 4.04381 4.05899 4.10404 4.12008 4.14264 4.15040 4.16286 4.18482 4.30701 4.33209 4.43470 4.76937 4.82893 4.86772 4.90749 5.06261 5.07142 5.07510 5.08442 5.20216 5.20829 5.31087 5.37018 5.60675 5.77614 5.87193 6.34448 6.46664 6.74731 7.97716 7.98965 9.78124 17.32891 17.35578 17.49374 17.53152 17.53891 17.55597 23.47079 23.81706 23.82343 23.84604 23.85368 23.86215 23.86984 23.89855 23.91829 23.92297 23.93417 23.94625 23.99935 24.06749 24.14383 25.84600 26.20952 26.62535 35.48748 35.52426 35.71157 49.89008 49.99519 50.00639 66.80512 189.15305 189.16846 215.77483 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 Cl S S F O O O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.432182 1.003374 -0.494637 -0.193456 -0.354201 -0.028076 -0.292593 0.460709 0.204863 0.114601 -0.333076 -0.371563 -0.161153 -0.174877 -1.205246 -0.512384 -0.255843 0.114346 -0.405857 -0.094335 -0.050138 0.312956 -0.325060 -0.116936 -0.257614 0.175689 0.185398 0.172183 0.183934 0.213294 0.185257 0.207418 0.197556 0.187083 0.191437 0.271512 0.253638 0.187797 0.187956 0.183865 -0.00000 8.6021 -0.2333 6.7170 10.9165 -149.9208 -173.1025 -170.9953 -4.6868 9.7055 15.3624 14.7521 -8.4296 -6.3224 -4.6868 9.7055 15.3624 261.5201 42.2151 25.2450 2.3138 -63.4520 65.7366 -6.2215 -16.2680 42.9828 -18.4459 -9261.2327 -3699.4435 -1113.0804 -185.9066 223.6453 102.8834 145.4896 92.9194 53.1485 -2241.0953 -1881.4596 -820.0474 131.2141 -19.5236 -83.1354 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS4 APULGAR 2024-09-27T00:00:00.000 0 Wavefunction fluthiacet-methyl CONF12 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2327.406721 RMSD=7.686e-09 Dipole=3.4178417,-0.3366157,2.5789443 Quadrupole=11.3488792,-9.6460766,-1.7028026,-3.6401866,6.1860299,11.0274783 PG=C01 [X(C15H15Cl1F1N3O3S2)] 0 -5.126702119 -1.4064399874 -0.7865506762 0 1.1942723989 0.4002176208 -1.5840503019 0 -3.6764673917 0.97266214 0.7151618107 0 -0.6651684727 -3.7459605181 -1.2555796548 0 3.3147795353 1.9566155293 -2.1050616949 0 -0.2392155878 2.7512117785 0.994025443 0 -1.865677826 3.3666452413 -0.4371657541 0 2.9245349644 -0.9417506797 -0.1653407749 0 3.5940886753 0.2155898276 -0.626439998 0 0.7575724998 -1.7680582972 0.0674853034 0 4.9159812979 -1.6124981233 1.116904188 0 5.6068123741 -0.3217801803 0.6705862703 0 3.4022827485 -1.4310709254 1.1473250357 0 5.0643305116 0.1244782059 -0.6827335888 0 1.5760945081 -0.9309758058 -0.4405572143 0 2.8928130617 1.0007156225 -1.4798568423 0 -0.616878475 -1.6450096697 -0.1551762714 0 -1.3415284312 -0.540885281 0.3129427923 0 -1.3330312285 -2.658439873 -0.7928990153 0 -2.721994129 -0.4235150006 0.135546789 0 -2.6988133604 -2.5875452473 -0.9859411981 0 -3.3851308604 -1.4700895346 -0.5251033157 0 -2.4219113441 2.0321626774 1.5109932 0 -1.5044765683 2.7810143315 0.5585032798 0 0.7332151029 3.5231411648 0.2414886964 0 5.1691413278 -2.428331163 0.4314215218 0 5.2473245768 -1.9049819844 2.1163021718 0 5.4368914643 0.4697036505 1.4083455251 0 6.6860319552 -0.4681313622 0.5819026044 0 2.889667376 -2.371997397 1.3327974213 0 3.1065966381 -0.7085765798 1.917863361 0 5.4254982976 1.1114317743 -0.9648300435 0 5.3317540449 -0.5903128242 -1.468992985 0 -0.7803424976 0.2206196619 0.834392464 0 -3.2129091911 -3.3919756319 -1.4959351971 0 -3.0173331748 2.7887508934 2.0308256281 0 -1.8574266997 1.4824564905 2.2630692639 0 1.7028631541 3.2335600589 0.6403618052 0 0.5547122137 4.5878107157 0.4021581639 0 0.6680838573 3.2934994977 -0.8206901989 Gaussian 16 27-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 114 C1[X(C15H15ClFN3O3S2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) 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 0 0 0 388.7602031999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;4;8;9;10;5;6;7;2;3;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nCl0S0S0F0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.1267,-1.4064,-.7866;1.1943,.4002,-1.584;-3.6765,.9727,.7152;-.6652,-3.746,-1.2556;3.3148,1.9566,-2.1051;-.2392,2.7512,.994;-1.8657,3.3666,-.4372;2.9245,-.9418,-.1653;3.5941,.2156,-.6264;.7576,-1.7681,.0675;4.916,-1.6125,1.1169;5.6068,-.3218,.6706;3.4023,-1.4311,1.1473;5.0643,.1245,-.6827;1.5761,-.931,-.4406;2.8928,1.0007,-1.4799;-.6169,-1.645,-.1552;-1.3415,-.5409,.3129;-1.333,-2.6584,-.7929;-2.722,-.4235,.1355;-2.6988,-2.5875,-.9859;-3.3851,-1.4701,-.5251;-2.4219,2.0322,1.511;-1.5045,2.781,.5585;.7332,3.5231,.2415;5.1691,-2.4283,.4314;5.2473,-1.905,2.1163;5.4369,.4697,1.4083;6.686,-.4681,.5819;2.8897,-2.372,1.3328;3.1066,-.7086,1.9179;5.4255,1.1114,-.9648;5.3318,-.5903,-1.469;-.7803,.2206,.8344;-3.2129,-3.392,-1.4959;-3.0173,2.7888,2.0308;-1.8574,1.4825,2.2631;1.7029,3.2336,.6404;.5547,4.5878,.4022;.6681,3.2935,-.8207; oldchk=/home/proyectos/herbicida/NuevosCalculos/Herbicides_unique/14_herbicides #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 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=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 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 fluthiacet-methyl CONF12 octanol 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 38 39 40 35 32 32 19 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 31.9720718 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 1 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 13.6000000 13.6000000 6.7500000 5.6000000 5.6000000 5.6000000 4.5500000 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 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 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 689 A 664 A 664 1065 689 104 104 2771.5734947521 40 40 40 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 -0.0492758581 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 6.622291 0.000000 3.165193 5.416473 0.000000 5.059509 4.555898 5.934403 0.000000 9.181897 2.681488 7.602589 7.005782 0.000000 6.659132 3.772073 3.880168 6.888788 4.781904 0.000000 5.791260 4.413426 3.215272 7.259489 5.622028 2.252209 0.000000 8.088526 2.609104 6.929177 4.683822 3.509321 4.999142 6.448434 0.000000 8.871798 2.590410 7.431961 5.850724 2.301197 4.873347 6.306665 1.414338 0.000000 5.956915 2.760380 5.252784 2.772506 5.013229 4.719731 5.788030 2.330819 3.530186 0.000000 10.223556 5.019691 8.981905 6.428808 5.067887 6.755229 8.555577 2.461689 2.851062 4.291601 0.000000 10.886141 5.007512 9.373199 7.400870 4.260132 6.612408 8.406528 2.877108 2.453997 5.096134 1.530490 0.000000 8.745517 3.960977 7.488217 5.260877 4.697031 5.547567 7.299322 1.480125 2.427864 2.876475 1.524836 2.513515 0.000000 10.305903 3.983184 8.892417 6.937983 2.905284 6.151329 7.654866 2.446071 1.474137 4.763684 2.505552 1.524765 2.920830 0.000000 6.728541 1.795951 5.705167 3.689398 3.759227 4.348780 5.505938 1.376282 2.328404 1.276242 3.747666 4.225215 2.471119 3.652454 0.000000 8.401648 1.804576 6.926351 5.936368 1.217654 4.358203 5.415539 2.345663 1.355186 3.823562 4.203007 3.706642 3.615969 2.473598 2.558383 0.000000 4.560050 3.083002 4.119560 2.372175 5.677296 4.559611 5.172592 3.610580 4.627760 1.397796 5.677304 6.416163 4.230359 5.973737 2.323880 4.590488 0.000000 4.035543 3.303717 2.811502 3.631836 5.810805 3.537919 4.013252 4.311467 5.080847 2.443855 6.399307 6.960988 4.898201 6.516833 3.038496 4.849774 1.401194 0.000000 3.994932 4.045809 4.577209 1.357503 6.680019 5.801195 6.059035 4.633327 5.706511 2.429746 6.617515 7.467476 5.262519 6.977321 3.401660 5.631970 1.395208 2.388932 0.000000 2.756633 4.355766 1.787815 4.147820 6.864982 4.120687 3.927670 5.678238 6.393902 3.730927 7.792009 8.346594 6.288532 7.848358 4.366117 6.013653 2.451139 1.396757 2.790362 0.000000 2.707288 4.943741 4.065050 2.355916 7.620048 6.202597 6.037189 5.916424 6.898364 3.705114 7.959760 8.767052 6.565945 8.228816 4.616980 6.662271 2.431665 2.778154 1.381178 2.437478 0.000000 1.762236 5.058691 2.755026 3.620964 7.689433 5.479409 5.070550 6.341960 7.180619 4.195466 8.463151 9.143486 6.990531 8.600052 4.991147 6.813884 2.798332 2.396258 2.386421 1.404111 1.390004 0.000000 4.941517 5.031831 1.824774 6.642799 6.781680 2.355514 2.426018 6.343402 6.637832 5.160863 8.202654 8.408789 6.785829 8.030910 5.345352 6.185092 4.422201 3.036960 5.338102 2.830593 5.258617 4.164043 0.000000 5.697759 4.188314 2.830587 6.826180 5.567714 1.338452 1.210284 5.830872 5.829311 5.104119 7.799810 7.759531 6.493432 7.193544 4.926146 5.163384 4.570214 3.334947 5.607436 3.454019 5.712546 4.773149 1.519771 0.000000 7.726336 3.646617 5.116113 7.552253 3.824235 1.451829 2.690596 4.990256 4.458452 5.294116 6.681068 6.222499 5.699884 5.582442 4.584189 3.740257 5.356293 4.563549 6.599339 5.246503 7.115187 6.517729 3.713419 2.378763 0.000000 10.417875 5.278484 9.481142 6.214603 5.394457 7.509628 9.155593 2.757590 3.254256 4.475528 1.095244 2.164789 2.151473 2.787322 3.989036 4.537953 5.868195 6.779772 6.620435 8.147199 7.996185 8.660759 8.870488 8.467031 7.425196 0.000000 10.784040 5.952628 9.480406 7.050983 6.038756 7.282978 9.214394 3.395447 3.840918 4.937031 1.092763 2.173903 2.137215 3.462195 4.578662 5.188368 6.294130 6.966050 7.234102 8.344350 8.557506 9.038000 8.642030 8.364934 7.304562 1.766021 0.000000 10.951118 5.192213 9.153512 7.880575 4.365581 6.131487 8.070050 3.283387 2.756964 5.357379 2.166068 1.095266 2.796553 2.151882 4.504009 3.885360 6.600359 6.940329 7.775771 8.305737 9.014936 9.237375 8.013276 7.365255 5.727967 3.069964 2.485210 0.000000 11.928695 5.966976 10.463032 8.255947 4.946162 7.648076 9.427394 3.864136 3.389348 6.091064 2.174599 1.092702 3.468424 2.140188 5.231741 4.560359 7.433763 8.032394 8.425729 9.418714 9.748096 10.181243 9.490485 8.811466 7.175107 2.483140 2.547312 1.767171 0.000000 8.347821 4.366640 7.394751 4.606987 5.544050 6.012649 7.660163 2.071531 3.321209 2.551781 2.174718 3.467678 1.087436 3.876070 2.635679 4.391609 3.877943 4.721874 4.736224 6.059764 6.054265 6.605931 6.902264 6.816272 6.371334 2.451867 2.527950 3.816978 4.312880 0.000000 8.694140 4.141233 7.091052 5.789875 4.830167 4.900824 6.846686 2.104105 2.750493 3.172430 2.175427 2.820707 1.096885 3.360031 2.820292 3.809447 4.363332 4.731776 5.555222 6.101670 6.757617 6.977859 6.183979 5.940295 5.133284 3.069390 2.460382 2.660494 3.828180 1.776606 0.000000 10.849903 4.335035 9.256749 7.795833 2.543540 6.214095 7.650207 3.333100 2.066664 5.580920 3.465980 2.182099 3.875425 1.088163 4.389100 2.586891 6.690577 7.082055 7.740750 8.363523 8.926775 9.191561 8.280053 7.289211 5.411938 3.813812 4.315539 2.458436 2.544867 4.883012 4.123064 0.000000 10.512426 4.255954 9.400079 6.779877 3.310531 6.947514 8.277996 2.760022 2.092572 4.966990 2.811511 2.173837 3.357805 1.095740 3.908799 2.912031 6.182615 6.907274 7.010964 8.213722 8.289288 8.811868 8.710742 7.887372 6.402563 2.648836 3.819663 3.068186 2.460725 4.121676 4.054147 1.777330 0.000000 4.915854 3.127335 2.994549 4.484976 5.331425 2.592720 3.562624 4.009575 4.611909 2.628340 5.990679 6.412237 4.507811 6.039132 2.916241 4.410938 2.118145 1.080152 3.352988 2.161783 3.857452 3.389933 2.536577 2.675090 3.680902 6.525005 6.518761 6.248637 7.502325 4.520956 4.140726 6.522515 6.581863 0.000000 2.847487 5.814787 4.914662 2.583420 8.461039 7.265088 6.972444 6.741091 7.752791 4.565755 8.721945 9.586835 7.388690 9.029919 5.486793 7.521691 3.404247 3.860417 2.136885 3.422644 1.082357 2.160051 6.252085 6.726460 8.149195 8.654599 9.318528 9.907899 10.528785 6.803200 7.667516 9.756272 8.992292 4.939499 0.000000 5.476009 6.042354 2.337436 7.683462 7.608789 2.965519 2.784107 7.351570 7.575825 6.234511 9.118318 9.268308 7.732977 8.931687 6.406534 7.102942 5.495363 4.104378 6.362561 3.741385 6.173078 4.980539 1.094157 2.111049 4.219913 9.838415 9.504894 8.788594 10.337406 7.874847 7.053125 9.114206 9.663025 3.609831 7.118825 0.000000 5.322975 5.028363 2.442297 6.413947 6.786539 2.416365 3.292644 5.885670 6.298669 4.714303 7.534686 7.842585 6.115396 7.644121 4.992326 6.066824 4.143418 2.857106 5.173099 2.984385 5.275312 4.338815 1.089237 2.171721 3.868153 8.247536 7.872342 7.413724 8.923105 6.185234 5.437032 7.974835 8.361159 2.189397 6.302978 1.762307 0.000000 8.379060 3.637926 5.835619 7.610248 3.430191 2.032094 3.730049 4.424348 3.780167 5.122299 5.833995 5.280358 4.990373 4.766176 4.304395 3.301046 5.460268 4.860243 6.781339 5.762673 7.476957 7.026401 4.383505 3.240143 1.087738 6.641969 6.414532 4.708680 6.207891 5.771503 4.375262 4.575815 5.678048 3.909190 8.522107 4.940799 4.286631 0.000000 8.344012 4.678675 5.574061 8.584168 4.563695 2.086558 2.837957 6.042695 5.423296 6.367906 7.614155 7.049812 6.700065 6.437001 5.675420 4.677173 6.366419 5.468749 7.582868 5.993436 7.999874 7.285625 4.076903 2.743942 1.091421 8.397622 8.192390 6.465825 7.949084 7.399800 6.071342 6.138275 7.289328 4.587108 9.026335 4.318412 4.350245 1.791364 0.000000 7.461243 3.038202 5.159482 7.177791 3.231388 2.100110 2.563667 4.843387 4.251208 5.139672 6.772571 6.299618 5.802628 5.421136 4.337646 3.262021 5.146155 4.475061 6.279396 5.120861 6.778642 6.261605 4.071337 2.623897 1.088670 7.386924 7.524598 5.973604 7.234144 6.455292 5.427949 5.235951 6.103615 3.778866 7.759745 4.687026 4.378088 1.791378 1.784223 0.000000 C15H15ClFN3O3S2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 388.7602031999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;4;8;9;10;5;6;7;2;3;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nCl0S0S0F0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.2156,-1.2591,-.4494;1.1707,.206,-1.4104;-3.6942,1.2546,.7277;-.8354,-3.79,-.5362;3.3484,1.6031,-2.1149;-.1989,2.9378,.801;-1.7919,3.4039,-.7214;2.8421,-.9845,.2011;3.5553,.0748,-.4069;.6458,-1.6972,.5189;4.799,-1.5382,1.588;5.5381,-.3456,.9765;3.2924,-1.3035,1.5744;5.0218,-.0727,-.432;1.497,-.9664,-.0896;2.8885,.7575,-1.3691;-.7218,-1.5599,.2644;-1.4108,-.3779,.5668;-1.4682,-2.627,-.2362;-2.7849,-.2397,.3579;-2.8292,-2.5375,-.454;-3.4793,-1.3446,-.1602;-2.4093,2.371,1.3852;-1.459,2.9497,.3499;.8057,3.565,-.0388;5.0286,-2.4491,1.0248;5.1124,-1.7007,2.6222;5.3904,.5455,1.5959;6.6121,-.5391,.9222;2.7458,-2.1919,1.8816;3.0165,-.4718,2.2343;5.4195,.853,-.843;5.2699,-.898,-1.1088;-.8272,.4291,.9852;-3.3673,-3.387,-.8545;-2.9817,3.2119,1.7883;-1.8701,1.9119,2.2128;1.7615,3.3009,.4081;.6634,4.6471,-.0287;.7406,3.1931,-1.0599; 0.2743917 0.1189853 0.0938756 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= 664 RedAO= T EigKep= 1.63D-06 NBF= 664 NBsUse= 662 1.00D-06 EigRej= 5.82D-07 NBFU= 662 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= 682 680 680 682 682 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -2327.40672095552 -2327.40672096 1 2.320979605760e+03 -1.103252981907e+04 3.612619075099e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830187379 LenY= 2829711969 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 4.2219 293.67 0.1832 0.000 104 105 0.65779 104 106 0.18527 -2327.25156718 2 Singlet-A 4.4359 279.50 0.1223 0.000 103 105 0.52717 103 106 -0.16763 103 107 -0.11430 104 105 0.17232 104 106 -0.35734 3 Singlet-A 4.5518 272.38 0.0260 0.000 103 105 0.30753 103 106 0.19198 103 107 0.17820 104 106 0.17659 104 107 0.49127 104 108 0.10412 104 109 0.11604 4 Singlet-A 4.6905 264.33 0.0095 0.000 103 106 0.11014 103 107 -0.10722 103 108 -0.20876 104 106 0.13805 104 107 -0.19986 104 108 0.57075 5 Singlet-A 4.7195 262.71 0.0740 0.000 102 105 -0.14439 103 105 0.31010 103 108 0.12446 104 106 0.42129 104 107 -0.30427 104 108 -0.24539 6 Singlet-A 4.8436 255.97 0.0388 0.000 102 105 0.13107 103 106 0.47366 103 107 0.26240 104 106 -0.23715 104 107 -0.21045 104 110 0.24173 7 Singlet-A 4.9390 251.03 0.1200 0.000 103 106 -0.37603 103 107 0.27850 103 110 -0.13162 104 108 0.14580 104 110 0.45052 8 Singlet-A 5.0310 246.44 0.0624 0.000 103 108 0.30355 103 109 0.19273 104 107 -0.10708 104 108 0.15771 104 109 0.55207 9 Singlet-A 5.0773 244.20 0.0924 0.000 103 106 -0.14547 103 107 0.50289 103 110 0.12664 104 107 -0.14734 104 110 -0.37878 104 112 0.12056 10 Singlet-A 5.1132 242.48 0.0199 0.000 102 105 -0.25288 103 108 0.51632 103 109 -0.10019 104 107 0.13441 104 108 0.16663 104 109 -0.27600 PT44339.500S 2024-09-27T19:28:58.000 -101.56573 -88.89272 -88.87255 -24.70160 -19.18505 -19.12902 -19.12866 -14.40597 -14.40209 -14.32175 -10.32439 -10.32175 -10.30270 -10.27017 -10.25214 -10.23540 -10.23284 -10.22299 -10.22271 -10.21952 -10.21668 -10.20005 -10.19663 -10.17643 -10.17582 -9.48030 -7.97962 -7.95807 -7.24484 -7.23512 -7.23486 -5.94274 -5.93953 -5.93418 -5.92229 -5.91808 -5.91169 -1.23896 -1.12499 -1.09632 -1.05266 -1.03826 -0.96898 -0.91294 -0.88554 -0.85296 -0.84189 -0.82736 -0.79066 -0.77722 -0.75973 -0.73635 -0.72576 -0.68223 -0.67681 -0.66126 -0.63941 -0.61698 -0.60218 -0.57550 -0.56417 -0.55481 -0.53396 -0.52644 -0.52009 -0.50873 -0.50467 -0.50070 -0.49488 -0.49033 -0.48371 -0.47298 -0.47130 -0.46006 -0.45519 -0.45273 -0.44934 -0.44034 -0.43869 -0.43126 -0.41574 -0.41420 -0.41142 -0.40023 -0.39206 -0.38508 -0.37710 -0.37340 -0.36470 -0.35702 -0.35212 -0.34880 -0.34288 -0.32706 -0.32456 -0.32378 -0.32084 -0.30560 -0.29977 -0.29270 -0.28505 -0.25610 -0.23521 -0.22375 -0.04285 -0.03208 -0.02480 -0.02351 -0.01475 -0.00819 -0.00145 0.00124 0.00789 0.01375 0.01860 0.02120 0.02507 0.03396 0.03479 0.03814 0.03847 0.04291 0.04888 0.05227 0.05697 0.06198 0.06385 0.06740 0.06985 0.07130 0.07582 0.07598 0.08011 0.08221 0.08508 0.08792 0.08962 0.09336 0.09891 0.10223 0.10253 0.10535 0.10749 0.11216 0.11726 0.11895 0.12034 0.12375 0.12812 0.13074 0.13427 0.13498 0.13930 0.14283 0.14408 0.14535 0.14883 0.15109 0.15200 0.15577 0.15783 0.16052 0.16715 0.16914 0.17206 0.17346 0.17859 0.18041 0.18546 0.18733 0.18947 0.19087 0.19526 0.19630 0.19918 0.20025 0.20425 0.20473 0.20862 0.21175 0.21356 0.22091 0.22199 0.22512 0.22663 0.22838 0.23020 0.23197 0.23551 0.23745 0.23844 0.24033 0.24515 0.24738 0.25144 0.25319 0.25822 0.25910 0.26235 0.26401 0.26602 0.27055 0.27492 0.27831 0.28012 0.28183 0.28380 0.28814 0.29105 0.29564 0.29960 0.30089 0.30259 0.30432 0.30908 0.31429 0.31688 0.31999 0.32212 0.32785 0.33249 0.33789 0.34255 0.34671 0.35025 0.35056 0.35331 0.35612 0.35962 0.36332 0.36629 0.36980 0.37563 0.38111 0.38236 0.38683 0.39354 0.39587 0.40303 0.40755 0.40975 0.41617 0.41787 0.42244 0.42545 0.43139 0.43908 0.44647 0.45444 0.45671 0.46135 0.46387 0.46774 0.47529 0.47827 0.48854 0.49612 0.50252 0.51420 0.51534 0.52277 0.53760 0.53937 0.54715 0.55159 0.55596 0.55786 0.56419 0.56614 0.57000 0.57467 0.58473 0.58833 0.59329 0.59936 0.60150 0.61292 0.61788 0.62027 0.62904 0.63540 0.63636 0.64642 0.65309 0.66095 0.66883 0.67349 0.67507 0.68237 0.68944 0.68992 0.69898 0.70119 0.70983 0.71362 0.71627 0.72182 0.72352 0.73201 0.73458 0.74152 0.74462 0.74652 0.75098 0.75738 0.76070 0.76613 0.76877 0.78125 0.78634 0.79374 0.79482 0.81127 0.81900 0.82788 0.83510 0.83953 0.84841 0.85114 0.85370 0.85888 0.86295 0.86841 0.88213 0.88352 0.89047 0.89620 0.90421 0.90488 0.90778 0.91125 0.91889 0.92685 0.93404 0.93916 0.95107 0.95477 0.96256 0.96412 0.97797 0.97985 1.00035 1.00365 1.00605 1.01278 1.02711 1.03072 1.03550 1.04870 1.06109 1.07015 1.07157 1.07596 1.08656 1.10194 1.11008 1.11246 1.12435 1.13685 1.15015 1.15330 1.16592 1.17085 1.18002 1.18715 1.19343 1.19818 1.21661 1.22816 1.22973 1.23923 1.24274 1.25215 1.26060 1.27644 1.28343 1.28791 1.28976 1.29222 1.29960 1.31837 1.33768 1.35470 1.36271 1.36735 1.37425 1.39521 1.40857 1.42472 1.42713 1.44597 1.45561 1.46907 1.47466 1.48789 1.48971 1.49831 1.51376 1.52374 1.52565 1.53946 1.54888 1.55406 1.55879 1.56466 1.56979 1.57579 1.57877 1.58955 1.60174 1.60691 1.61341 1.61490 1.62439 1.63009 1.63503 1.64939 1.65665 1.66352 1.66619 1.67064 1.68020 1.68636 1.69303 1.70833 1.71749 1.72053 1.73595 1.74042 1.74273 1.74960 1.76256 1.76570 1.77043 1.77654 1.78218 1.78303 1.79874 1.80035 1.80332 1.81365 1.83183 1.83558 1.84037 1.85324 1.85909 1.86854 1.88095 1.88842 1.89738 1.90471 1.92566 1.92827 1.94621 1.95443 1.97283 1.98144 1.99455 2.00557 2.01228 2.01940 2.02923 2.04313 2.06043 2.06584 2.07946 2.08582 2.09539 2.10796 2.11222 2.12077 2.13364 2.15269 2.16771 2.17536 2.18289 2.18399 2.19409 2.20557 2.20634 2.21434 2.23348 2.27066 2.27895 2.28044 2.28747 2.29003 2.30574 2.32620 2.35245 2.37902 2.38159 2.40936 2.42136 2.44274 2.45004 2.46369 2.48924 2.50047 2.51111 2.51354 2.52305 2.53157 2.54199 2.55021 2.55608 2.55947 2.57788 2.59947 2.60517 2.63511 2.64653 2.65574 2.66160 2.66450 2.66980 2.67355 2.68265 2.70913 2.71593 2.73429 2.74659 2.75029 2.75963 2.78273 2.79382 2.79680 2.80970 2.81324 2.81740 2.82323 2.83577 2.83774 2.84334 2.85292 2.85568 2.87040 2.87633 2.89064 2.89204 2.90936 2.91776 2.92704 2.93528 2.97004 2.99179 2.99512 3.00223 3.03168 3.03487 3.04449 3.07262 3.07802 3.09920 3.10833 3.12280 3.14639 3.16529 3.16961 3.18669 3.22407 3.22748 3.23081 3.23860 3.28326 3.33436 3.33572 3.36622 3.37110 3.38591 3.42381 3.47099 3.50355 3.53919 3.57667 3.57766 3.58923 3.61812 3.64070 3.68697 3.73420 3.74593 3.76909 3.78256 3.79156 3.80665 3.82143 3.83977 3.84196 3.86622 3.88006 3.92954 3.96767 3.97155 3.99210 4.03179 4.04381 4.05899 4.10404 4.12008 4.14264 4.15040 4.16286 4.18482 4.30701 4.33209 4.43470 4.76937 4.82893 4.86772 4.90749 5.06261 5.07142 5.07510 5.08442 5.20216 5.20829 5.31087 5.37018 5.60675 5.77614 5.87193 6.34448 6.46664 6.74731 7.97716 7.98965 9.78124 17.32891 17.35578 17.49374 17.53152 17.53891 17.55597 23.47079 23.81706 23.82343 23.84604 23.85368 23.86215 23.86984 23.89855 23.91829 23.92297 23.93417 23.94625 23.99935 24.06749 24.14383 25.84600 26.20952 26.62535 35.48748 35.52426 35.71157 49.89008 49.99519 50.00639 66.80512 189.15305 189.16846 215.77483 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 Cl S S F O O O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.432182 1.003374 -0.494637 -0.193456 -0.354201 -0.028076 -0.292593 0.460709 0.204863 0.114601 -0.333076 -0.371563 -0.161153 -0.174877 -1.205246 -0.512384 -0.255843 0.114346 -0.405857 -0.094335 -0.050138 0.312956 -0.325060 -0.116936 -0.257614 0.175689 0.185398 0.172183 0.183934 0.213294 0.185257 0.207418 0.197556 0.187083 0.191437 0.271512 0.253638 0.187797 0.187956 0.183865 -0.00000 8.6021 -0.2333 6.7170 10.9165 -149.9208 -173.1025 -170.9953 -4.6868 9.7055 15.3624 14.7521 -8.4296 -6.3224 -4.6868 9.7055 15.3624 261.5201 42.2151 25.2450 2.3138 -63.4520 65.7366 -6.2215 -16.2680 42.9828 -18.4459 -9261.2327 -3699.4435 -1113.0804 -185.9066 223.6453 102.8834 145.4896 92.9194 53.1485 -2241.0953 -1881.4596 -820.0474 131.2141 -19.5236 -83.1354 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS4 APULGAR 2024-09-27T00:00:00.000 0 Electronic spectrum fluthiacet-methyl CONF12 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2327.406721 RMSD=6.611e-09 PG=C01 [X(C15H15Cl1F1N3O3S2)] 0 -5.126702119 -1.4064399874 -0.7865506762 0 1.1942723989 0.4002176208 -1.5840503019 0 -3.6764673917 0.97266214 0.7151618107 0 -0.6651684727 -3.7459605181 -1.2555796548 0 3.3147795353 1.9566155293 -2.1050616949 0 -0.2392155878 2.7512117785 0.994025443 0 -1.865677826 3.3666452413 -0.4371657541 0 2.9245349644 -0.9417506797 -0.1653407749 0 3.5940886753 0.2155898276 -0.626439998 0 0.7575724998 -1.7680582972 0.0674853034 0 4.9159812979 -1.6124981233 1.116904188 0 5.6068123741 -0.3217801803 0.6705862703 0 3.4022827485 -1.4310709254 1.1473250357 0 5.0643305116 0.1244782059 -0.6827335888 0 1.5760945081 -0.9309758058 -0.4405572143 0 2.8928130617 1.0007156225 -1.4798568423 0 -0.616878475 -1.6450096697 -0.1551762714 0 -1.3415284312 -0.540885281 0.3129427923 0 -1.3330312285 -2.658439873 -0.7928990153 0 -2.721994129 -0.4235150006 0.135546789 0 -2.6988133604 -2.5875452473 -0.9859411981 0 -3.3851308604 -1.4700895346 -0.5251033157 0 -2.4219113441 2.0321626774 1.5109932 0 -1.5044765683 2.7810143315 0.5585032798 0 0.7332151029 3.5231411648 0.2414886964 0 5.1691413278 -2.428331163 0.4314215218 0 5.2473245768 -1.9049819844 2.1163021718 0 5.4368914643 0.4697036505 1.4083455251 0 6.6860319552 -0.4681313622 0.5819026044 0 2.889667376 -2.371997397 1.3327974213 0 3.1065966381 -0.7085765798 1.917863361 0 5.4254982976 1.1114317743 -0.9648300435 0 5.3317540449 -0.5903128242 -1.468992985 0 -0.7803424976 0.2206196619 0.834392464 0 -3.2129091911 -3.3919756319 -1.4959351971 0 -3.0173331748 2.7887508934 2.0308256281 0 -1.8574266997 1.4824564905 2.2630692639 0 1.7028631541 3.2335600589 0.6403618052 0 0.5547122137 4.5878107157 0.4021581639 0 0.6680838573 3.2934994977 -0.8206901989 Gaussian 16 27-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 114 C1[X(C15H15ClFN3O3S2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) 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 0 0 0 388.7602031999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;4;8;9;10;5;6;7;2;3;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nCl0S0S0F0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.1267,-1.4064,-.7866;1.1943,.4002,-1.584;-3.6765,.9727,.7152;-.6652,-3.746,-1.2556;3.3148,1.9566,-2.1051;-.2392,2.7512,.994;-1.8657,3.3666,-.4372;2.9245,-.9418,-.1653;3.5941,.2156,-.6264;.7576,-1.7681,.0675;4.916,-1.6125,1.1169;5.6068,-.3218,.6706;3.4023,-1.4311,1.1473;5.0643,.1245,-.6827;1.5761,-.931,-.4406;2.8928,1.0007,-1.4799;-.6169,-1.645,-.1552;-1.3415,-.5409,.3129;-1.333,-2.6584,-.7929;-2.722,-.4235,.1355;-2.6988,-2.5875,-.9859;-3.3851,-1.4701,-.5251;-2.4219,2.0322,1.511;-1.5045,2.781,.5585;.7332,3.5231,.2415;5.1691,-2.4283,.4314;5.2473,-1.905,2.1163;5.4369,.4697,1.4083;6.686,-.4681,.5819;2.8897,-2.372,1.3328;3.1066,-.7086,1.9179;5.4255,1.1114,-.9648;5.3318,-.5903,-1.469;-.7803,.2206,.8344;-3.2129,-3.392,-1.4959;-3.0173,2.7888,2.0308;-1.8574,1.4825,2.2631;1.7029,3.2336,.6404;.5547,4.5878,.4022;.6681,3.2935,-.8207; oldchk=/home/proyectos/herbicida/NuevosCalculos/Herbicides_unique/14_herbicides #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 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=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point fluthiacet-methyl CONF12 octanol 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 38 39 40 35 32 32 19 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 31.9720718 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 1 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 13.6000000 13.6000000 6.7500000 5.6000000 5.6000000 5.6000000 4.5500000 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 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 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 1284 A 1134 A 1134 1660 1284 104 104 2771.5734947521 40 40 40 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 -0.0492758581 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 6.622291 0.000000 3.165193 5.416473 0.000000 5.059509 4.555898 5.934403 0.000000 9.181897 2.681488 7.602589 7.005782 0.000000 6.659132 3.772073 3.880168 6.888788 4.781904 0.000000 5.791260 4.413426 3.215272 7.259489 5.622028 2.252209 0.000000 8.088526 2.609104 6.929177 4.683822 3.509321 4.999142 6.448434 0.000000 8.871798 2.590410 7.431961 5.850724 2.301197 4.873347 6.306665 1.414338 0.000000 5.956915 2.760380 5.252784 2.772506 5.013229 4.719731 5.788030 2.330819 3.530186 0.000000 10.223556 5.019691 8.981905 6.428808 5.067887 6.755229 8.555577 2.461689 2.851062 4.291601 0.000000 10.886141 5.007512 9.373199 7.400870 4.260132 6.612408 8.406528 2.877108 2.453997 5.096134 1.530490 0.000000 8.745517 3.960977 7.488217 5.260877 4.697031 5.547567 7.299322 1.480125 2.427864 2.876475 1.524836 2.513515 0.000000 10.305903 3.983184 8.892417 6.937983 2.905284 6.151329 7.654866 2.446071 1.474137 4.763684 2.505552 1.524765 2.920830 0.000000 6.728541 1.795951 5.705167 3.689398 3.759227 4.348780 5.505938 1.376282 2.328404 1.276242 3.747666 4.225215 2.471119 3.652454 0.000000 8.401648 1.804576 6.926351 5.936368 1.217654 4.358203 5.415539 2.345663 1.355186 3.823562 4.203007 3.706642 3.615969 2.473598 2.558383 0.000000 4.560050 3.083002 4.119560 2.372175 5.677296 4.559611 5.172592 3.610580 4.627760 1.397796 5.677304 6.416163 4.230359 5.973737 2.323880 4.590488 0.000000 4.035543 3.303717 2.811502 3.631836 5.810805 3.537919 4.013252 4.311467 5.080847 2.443855 6.399307 6.960988 4.898201 6.516833 3.038496 4.849774 1.401194 0.000000 3.994932 4.045809 4.577209 1.357503 6.680019 5.801195 6.059035 4.633327 5.706511 2.429746 6.617515 7.467476 5.262519 6.977321 3.401660 5.631970 1.395208 2.388932 0.000000 2.756633 4.355766 1.787815 4.147820 6.864982 4.120687 3.927670 5.678238 6.393902 3.730927 7.792009 8.346594 6.288532 7.848358 4.366117 6.013653 2.451139 1.396757 2.790362 0.000000 2.707288 4.943741 4.065050 2.355916 7.620048 6.202597 6.037189 5.916424 6.898364 3.705114 7.959760 8.767052 6.565945 8.228816 4.616980 6.662271 2.431665 2.778154 1.381178 2.437478 0.000000 1.762236 5.058691 2.755026 3.620964 7.689433 5.479409 5.070550 6.341960 7.180619 4.195466 8.463151 9.143486 6.990531 8.600052 4.991147 6.813884 2.798332 2.396258 2.386421 1.404111 1.390004 0.000000 4.941517 5.031831 1.824774 6.642799 6.781680 2.355514 2.426018 6.343402 6.637832 5.160863 8.202654 8.408789 6.785829 8.030910 5.345352 6.185092 4.422201 3.036960 5.338102 2.830593 5.258617 4.164043 0.000000 5.697759 4.188314 2.830587 6.826180 5.567714 1.338452 1.210284 5.830872 5.829311 5.104119 7.799810 7.759531 6.493432 7.193544 4.926146 5.163384 4.570214 3.334947 5.607436 3.454019 5.712546 4.773149 1.519771 0.000000 7.726336 3.646617 5.116113 7.552253 3.824235 1.451829 2.690596 4.990256 4.458452 5.294116 6.681068 6.222499 5.699884 5.582442 4.584189 3.740257 5.356293 4.563549 6.599339 5.246503 7.115187 6.517729 3.713419 2.378763 0.000000 10.417875 5.278484 9.481142 6.214603 5.394457 7.509628 9.155593 2.757590 3.254256 4.475528 1.095244 2.164789 2.151473 2.787322 3.989036 4.537953 5.868195 6.779772 6.620435 8.147199 7.996185 8.660759 8.870488 8.467031 7.425196 0.000000 10.784040 5.952628 9.480406 7.050983 6.038756 7.282978 9.214394 3.395447 3.840918 4.937031 1.092763 2.173903 2.137215 3.462195 4.578662 5.188368 6.294130 6.966050 7.234102 8.344350 8.557506 9.038000 8.642030 8.364934 7.304562 1.766021 0.000000 10.951118 5.192213 9.153512 7.880575 4.365581 6.131487 8.070050 3.283387 2.756964 5.357379 2.166068 1.095266 2.796553 2.151882 4.504009 3.885360 6.600359 6.940329 7.775771 8.305737 9.014936 9.237375 8.013276 7.365255 5.727967 3.069964 2.485210 0.000000 11.928695 5.966976 10.463032 8.255947 4.946162 7.648076 9.427394 3.864136 3.389348 6.091064 2.174599 1.092702 3.468424 2.140188 5.231741 4.560359 7.433763 8.032394 8.425729 9.418714 9.748096 10.181243 9.490485 8.811466 7.175107 2.483140 2.547312 1.767171 0.000000 8.347821 4.366640 7.394751 4.606987 5.544050 6.012649 7.660163 2.071531 3.321209 2.551781 2.174718 3.467678 1.087436 3.876070 2.635679 4.391609 3.877943 4.721874 4.736224 6.059764 6.054265 6.605931 6.902264 6.816272 6.371334 2.451867 2.527950 3.816978 4.312880 0.000000 8.694140 4.141233 7.091052 5.789875 4.830167 4.900824 6.846686 2.104105 2.750493 3.172430 2.175427 2.820707 1.096885 3.360031 2.820292 3.809447 4.363332 4.731776 5.555222 6.101670 6.757617 6.977859 6.183979 5.940295 5.133284 3.069390 2.460382 2.660494 3.828180 1.776606 0.000000 10.849903 4.335035 9.256749 7.795833 2.543540 6.214095 7.650207 3.333100 2.066664 5.580920 3.465980 2.182099 3.875425 1.088163 4.389100 2.586891 6.690577 7.082055 7.740750 8.363523 8.926775 9.191561 8.280053 7.289211 5.411938 3.813812 4.315539 2.458436 2.544867 4.883012 4.123064 0.000000 10.512426 4.255954 9.400079 6.779877 3.310531 6.947514 8.277996 2.760022 2.092572 4.966990 2.811511 2.173837 3.357805 1.095740 3.908799 2.912031 6.182615 6.907274 7.010964 8.213722 8.289288 8.811868 8.710742 7.887372 6.402563 2.648836 3.819663 3.068186 2.460725 4.121676 4.054147 1.777330 0.000000 4.915854 3.127335 2.994549 4.484976 5.331425 2.592720 3.562624 4.009575 4.611909 2.628340 5.990679 6.412237 4.507811 6.039132 2.916241 4.410938 2.118145 1.080152 3.352988 2.161783 3.857452 3.389933 2.536577 2.675090 3.680902 6.525005 6.518761 6.248637 7.502325 4.520956 4.140726 6.522515 6.581863 0.000000 2.847487 5.814787 4.914662 2.583420 8.461039 7.265088 6.972444 6.741091 7.752791 4.565755 8.721945 9.586835 7.388690 9.029919 5.486793 7.521691 3.404247 3.860417 2.136885 3.422644 1.082357 2.160051 6.252085 6.726460 8.149195 8.654599 9.318528 9.907899 10.528785 6.803200 7.667516 9.756272 8.992292 4.939499 0.000000 5.476009 6.042354 2.337436 7.683462 7.608789 2.965519 2.784107 7.351570 7.575825 6.234511 9.118318 9.268308 7.732977 8.931687 6.406534 7.102942 5.495363 4.104378 6.362561 3.741385 6.173078 4.980539 1.094157 2.111049 4.219913 9.838415 9.504894 8.788594 10.337406 7.874847 7.053125 9.114206 9.663025 3.609831 7.118825 0.000000 5.322975 5.028363 2.442297 6.413947 6.786539 2.416365 3.292644 5.885670 6.298669 4.714303 7.534686 7.842585 6.115396 7.644121 4.992326 6.066824 4.143418 2.857106 5.173099 2.984385 5.275312 4.338815 1.089237 2.171721 3.868153 8.247536 7.872342 7.413724 8.923105 6.185234 5.437032 7.974835 8.361159 2.189397 6.302978 1.762307 0.000000 8.379060 3.637926 5.835619 7.610248 3.430191 2.032094 3.730049 4.424348 3.780167 5.122299 5.833995 5.280358 4.990373 4.766176 4.304395 3.301046 5.460268 4.860243 6.781339 5.762673 7.476957 7.026401 4.383505 3.240143 1.087738 6.641969 6.414532 4.708680 6.207891 5.771503 4.375262 4.575815 5.678048 3.909190 8.522107 4.940799 4.286631 0.000000 8.344012 4.678675 5.574061 8.584168 4.563695 2.086558 2.837957 6.042695 5.423296 6.367906 7.614155 7.049812 6.700065 6.437001 5.675420 4.677173 6.366419 5.468749 7.582868 5.993436 7.999874 7.285625 4.076903 2.743942 1.091421 8.397622 8.192390 6.465825 7.949084 7.399800 6.071342 6.138275 7.289328 4.587108 9.026335 4.318412 4.350245 1.791364 0.000000 7.461243 3.038202 5.159482 7.177791 3.231388 2.100110 2.563667 4.843387 4.251208 5.139672 6.772571 6.299618 5.802628 5.421136 4.337646 3.262021 5.146155 4.475061 6.279396 5.120861 6.778642 6.261605 4.071337 2.623897 1.088670 7.386924 7.524598 5.973604 7.234144 6.455292 5.427949 5.235951 6.103615 3.778866 7.759745 4.687026 4.378088 1.791378 1.784223 0.000000 C15H15ClFN3O3S2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 388.7602031999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;4;8;9;10;5;6;7;2;3;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nCl0S0S0F0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.2156,-1.2591,-.4494;1.1707,.206,-1.4104;-3.6942,1.2546,.7277;-.8354,-3.79,-.5362;3.3484,1.6031,-2.1149;-.1989,2.9378,.801;-1.7919,3.4039,-.7214;2.8421,-.9845,.2011;3.5553,.0748,-.4069;.6458,-1.6972,.5189;4.799,-1.5382,1.588;5.5381,-.3456,.9765;3.2924,-1.3035,1.5744;5.0218,-.0727,-.432;1.497,-.9664,-.0896;2.8885,.7575,-1.3691;-.7218,-1.5599,.2644;-1.4108,-.3779,.5668;-1.4682,-2.627,-.2362;-2.7849,-.2397,.3579;-2.8292,-2.5375,-.454;-3.4793,-1.3446,-.1602;-2.4093,2.371,1.3852;-1.459,2.9497,.3499;.8057,3.565,-.0388;5.0286,-2.4491,1.0248;5.1124,-1.7007,2.6222;5.3904,.5455,1.5959;6.6121,-.5391,.9222;2.7458,-2.1919,1.8816;3.0165,-.4718,2.2343;5.4195,.853,-.843;5.2699,-.898,-1.1088;-.8272,.4291,.9852;-3.3673,-3.387,-.8545;-2.9817,3.2119,1.7883;-1.8701,1.9119,2.2128;1.7615,3.3009,.4081;.6634,4.6471,-.0287;.7406,3.1931,-1.0599; 0.2743917 0.1189853 0.0938756 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= 1134 RedAO= T EigKep= 1.06D-06 NBF= 1134 NBsUse= 1131 1.00D-06 EigRej= 6.44D-07 NBFU= 1131 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= 1257 1257 1257 1257 1257 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -2327.41054585609 -2327.49836578056 -0.087819924470 -2327.49813805789 0.000227722674 -2327.49905798756 -0.000919929667 -2327.49913202328 -0.000074035719 -2327.49914247650 -0.000010453219 -2327.49914427897 -0.000001802472 -2327.49914432458 -0.000000045616 -2327.49914434529 -0.000000020710 -2327.49914434551 -0.000000000213 -2327.49914434579 -0.000000000285 -2327.49914434575 0.000000000040 -2327.49914434563 0.000000000122 -2327.49914435 13 2.320542565656e+03 -1.103275515856e+04 3.613189031304e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2827825859 LenY= 2826175919 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. PT48235.600S 2024-09-27T20:19:29.000 -101.56330 -88.89126 -88.87097 -24.70123 -19.18415 -19.12682 -19.12661 -14.40387 -14.40011 -14.31965 -10.32028 -10.31799 -10.29930 -10.26728 -10.24941 -10.23250 -10.22998 -10.22054 -10.21990 -10.21747 -10.21476 -10.19743 -10.19415 -10.17504 -10.17449 -9.47789 -7.97700 -7.95523 -7.24171 -7.23313 -7.23284 -5.93994 -5.93679 -5.93233 -5.91910 -5.91531 -5.90967 -1.23575 -1.12069 -1.09153 -1.04808 -1.03417 -0.96509 -0.90898 -0.88211 -0.84944 -0.83848 -0.82380 -0.78755 -0.77426 -0.75669 -0.73354 -0.72318 -0.67945 -0.67459 -0.65798 -0.63649 -0.61458 -0.59999 -0.57357 -0.56198 -0.55234 -0.53119 -0.52392 -0.51798 -0.50665 -0.50268 -0.49870 -0.49304 -0.48881 -0.48282 -0.47105 -0.46875 -0.45794 -0.45402 -0.45118 -0.44790 -0.43826 -0.43686 -0.42960 -0.41365 -0.41272 -0.41016 -0.39887 -0.39060 -0.38328 -0.37506 -0.37211 -0.36348 -0.35567 -0.35118 -0.34745 -0.34227 -0.32588 -0.32363 -0.32232 -0.31941 -0.30417 -0.29821 -0.29136 -0.28403 -0.25486 -0.23405 -0.22241 -0.04324 -0.03319 -0.02641 -0.02226 -0.01541 -0.00963 -0.00317 -0.00007 0.00692 0.01240 0.01748 0.01987 0.02383 0.03246 0.03324 0.03628 0.03735 0.04031 0.04706 0.05098 0.05409 0.05982 0.06176 0.06533 0.06781 0.06980 0.07244 0.07442 0.07835 0.07948 0.08261 0.08503 0.08757 0.09073 0.09645 0.09967 0.10053 0.10284 0.10562 0.10995 0.11358 0.11613 0.11785 0.12107 0.12573 0.12795 0.13037 0.13205 0.13659 0.14068 0.14153 0.14175 0.14358 0.14718 0.14953 0.15166 0.15397 0.15701 0.16348 0.16511 0.16672 0.16884 0.17386 0.17603 0.18019 0.18139 0.18297 0.18609 0.18730 0.19055 0.19303 0.19526 0.19723 0.19924 0.20093 0.20276 0.20619 0.21439 0.21626 0.21687 0.21877 0.21977 0.22359 0.22427 0.22605 0.22999 0.23205 0.23300 0.23635 0.23919 0.24316 0.24458 0.24589 0.25043 0.25120 0.25307 0.25645 0.25732 0.26179 0.26348 0.26624 0.26962 0.27143 0.27340 0.27438 0.27757 0.28172 0.28358 0.28625 0.29018 0.29142 0.29509 0.29953 0.30233 0.30319 0.30589 0.30882 0.31238 0.31577 0.31865 0.32247 0.32564 0.33035 0.33250 0.33647 0.33839 0.33968 0.34206 0.34531 0.34939 0.35085 0.35603 0.35678 0.36209 0.36288 0.36449 0.37063 0.37285 0.37419 0.37716 0.38115 0.38731 0.39100 0.39204 0.39499 0.39557 0.39824 0.40056 0.40346 0.40801 0.41080 0.41432 0.41775 0.42134 0.42324 0.42590 0.43045 0.43443 0.44207 0.44703 0.44808 0.45164 0.45561 0.45979 0.46238 0.47113 0.47210 0.47354 0.47552 0.48374 0.48657 0.48977 0.49529 0.49893 0.50249 0.50412 0.50918 0.51680 0.51965 0.52261 0.52681 0.52851 0.53127 0.53487 0.53918 0.54362 0.54704 0.54997 0.55336 0.56091 0.56494 0.56837 0.56932 0.57041 0.57423 0.58219 0.58555 0.58712 0.59102 0.59562 0.60332 0.60557 0.60729 0.61209 0.61564 0.62098 0.62516 0.62753 0.63266 0.63664 0.63992 0.64261 0.64547 0.64819 0.65198 0.65695 0.66069 0.66095 0.66677 0.67198 0.67327 0.67844 0.68174 0.68338 0.68627 0.69247 0.69316 0.69462 0.70061 0.70455 0.70998 0.71439 0.71562 0.71684 0.71947 0.72332 0.73099 0.73524 0.74157 0.74335 0.74667 0.74860 0.75405 0.76023 0.76568 0.76669 0.77146 0.77157 0.77934 0.78219 0.78712 0.78783 0.79862 0.79906 0.81197 0.81656 0.81761 0.82293 0.83132 0.83544 0.83829 0.83950 0.85134 0.85543 0.85715 0.86117 0.87061 0.87540 0.87923 0.88528 0.89069 0.89586 0.90526 0.90556 0.91602 0.91688 0.91945 0.92513 0.93172 0.93459 0.94289 0.94787 0.95341 0.96030 0.96587 0.96599 0.97762 0.98078 0.98773 0.99682 0.99959 1.00475 1.01145 1.01176 1.01272 1.02633 1.03478 1.03914 1.04406 1.04710 1.05216 1.05643 1.05983 1.07065 1.07642 1.08244 1.08582 1.08990 1.09210 1.09913 1.10308 1.10923 1.11377 1.11840 1.12395 1.12669 1.13255 1.13513 1.13539 1.13958 1.14531 1.14837 1.15002 1.15993 1.16117 1.16805 1.16941 1.17202 1.17335 1.17767 1.18055 1.18464 1.18663 1.19175 1.19599 1.20076 1.20401 1.20629 1.20690 1.21563 1.22017 1.22605 1.23280 1.23792 1.23841 1.24025 1.24145 1.25501 1.26128 1.27049 1.27057 1.27295 1.27920 1.28256 1.28309 1.29052 1.29307 1.29591 1.30428 1.31080 1.31278 1.31848 1.32132 1.32448 1.32892 1.33399 1.34064 1.34167 1.34832 1.35115 1.35367 1.36263 1.36452 1.37527 1.37876 1.38290 1.38817 1.39058 1.39526 1.40296 1.40791 1.40957 1.41610 1.42172 1.42724 1.42855 1.43039 1.43548 1.44373 1.44866 1.45553 1.45802 1.46140 1.46671 1.47397 1.47863 1.48334 1.48825 1.49237 1.50361 1.50723 1.50899 1.51502 1.52292 1.52603 1.53161 1.53746 1.53816 1.54696 1.54880 1.55267 1.56205 1.56821 1.57342 1.57677 1.58543 1.59001 1.59122 1.59661 1.60146 1.60963 1.61934 1.62098 1.62900 1.63083 1.63703 1.64383 1.65427 1.65979 1.66455 1.67832 1.68704 1.68955 1.70332 1.70901 1.71698 1.71980 1.72133 1.73373 1.75039 1.75534 1.75873 1.76171 1.77443 1.78159 1.79793 1.80032 1.81287 1.81585 1.81628 1.83082 1.83223 1.84232 1.84825 1.85038 1.85988 1.87951 1.88269 1.88647 1.88694 1.89419 1.90178 1.91109 1.91271 1.92332 1.93582 1.94346 1.94687 1.95372 1.96321 1.96726 1.97364 1.98124 1.98672 1.99366 2.00103 2.00394 2.01672 2.02195 2.02534 2.03451 2.04324 2.04473 2.04953 2.05820 2.06825 2.07398 2.07744 2.08377 2.08925 2.09520 2.10393 2.10725 2.12174 2.12620 2.12915 2.13783 2.14665 2.15184 2.16260 2.16939 2.17488 2.17761 2.18232 2.19851 2.20132 2.20225 2.21661 2.22313 2.22828 2.23733 2.24275 2.25120 2.26755 2.27094 2.27483 2.28854 2.29113 2.30084 2.30330 2.31215 2.32505 2.33189 2.34014 2.35473 2.37972 2.38716 2.39426 2.40035 2.40219 2.41529 2.41824 2.43543 2.45242 2.45582 2.46548 2.48065 2.50673 2.51419 2.53927 2.54785 2.55186 2.56412 2.57348 2.57924 2.59188 2.61640 2.62191 2.65098 2.66219 2.68072 2.68568 2.70044 2.71397 2.72929 2.74889 2.75749 2.76053 2.76173 2.77936 2.79002 2.79563 2.79774 2.80949 2.81671 2.82269 2.83760 2.83888 2.84460 2.85544 2.86177 2.86513 2.87259 2.88297 2.88843 2.89563 2.89981 2.90827 2.92409 2.92596 2.93267 2.93780 2.94248 2.95439 2.96037 2.96194 2.96456 2.97229 2.97553 2.98440 2.99664 3.00033 3.00217 3.01013 3.01289 3.03427 3.03768 3.03918 3.05350 3.05875 3.07144 3.08656 3.09292 3.10144 3.11310 3.11558 3.12161 3.13226 3.13751 3.13972 3.14784 3.15540 3.16588 3.17318 3.17624 3.18084 3.19507 3.20017 3.20579 3.21240 3.21434 3.22585 3.23496 3.23666 3.24524 3.25206 3.26064 3.27505 3.27680 3.28201 3.29373 3.30212 3.30829 3.31950 3.32844 3.33485 3.34367 3.35431 3.36465 3.36738 3.37285 3.37525 3.38507 3.38967 3.39967 3.40784 3.42020 3.43991 3.44496 3.45099 3.45869 3.46902 3.48653 3.49111 3.50613 3.51026 3.51665 3.52421 3.52843 3.53804 3.55213 3.56370 3.56679 3.58994 3.59203 3.60108 3.61037 3.61830 3.62355 3.62670 3.63785 3.64715 3.65536 3.66848 3.67737 3.68590 3.69119 3.69817 3.71500 3.72910 3.73606 3.74319 3.75517 3.76444 3.77335 3.79059 3.79623 3.81002 3.81533 3.82492 3.83375 3.85295 3.86492 3.88406 3.88960 3.89208 3.90815 3.91262 3.95032 3.96461 3.97237 3.97856 3.99347 4.00298 4.01620 4.05015 4.06122 4.06460 4.07516 4.07784 4.09674 4.10726 4.11987 4.12887 4.13631 4.14823 4.15856 4.16113 4.18430 4.19449 4.22423 4.23886 4.24913 4.25791 4.26727 4.27498 4.28304 4.29474 4.29994 4.31204 4.32299 4.33239 4.33701 4.34102 4.35015 4.35826 4.36171 4.36885 4.38749 4.39475 4.40487 4.40723 4.42150 4.42378 4.42934 4.43936 4.45166 4.46398 4.46737 4.47399 4.49078 4.50391 4.51281 4.51532 4.51977 4.53187 4.53759 4.56559 4.56887 4.57706 4.59089 4.60703 4.61641 4.62448 4.63085 4.64501 4.65389 4.65708 4.66176 4.67339 4.69116 4.70290 4.71164 4.72328 4.73311 4.74493 4.76292 4.76628 4.77287 4.77576 4.78144 4.78677 4.79186 4.81810 4.82147 4.84324 4.84547 4.88940 4.91299 4.92261 4.94423 4.94935 4.96630 4.98192 5.00228 5.01574 5.05124 5.06438 5.06934 5.08563 5.09335 5.10414 5.11650 5.12508 5.13394 5.14451 5.16154 5.17129 5.20202 5.20896 5.21471 5.24523 5.26353 5.27599 5.27953 5.30210 5.32373 5.33601 5.36282 5.36998 5.38987 5.40034 5.43325 5.44253 5.44819 5.48269 5.49744 5.52763 5.55023 5.56129 5.56574 5.57020 5.58429 5.60680 5.62534 5.64371 5.64863 5.66681 5.68705 5.70006 5.70757 5.75303 5.76616 5.79579 5.79777 5.81262 5.82751 5.83847 5.84715 5.85586 5.87597 5.88330 5.93248 5.96088 5.97822 6.02031 6.07742 6.09209 6.11320 6.29109 6.30661 6.30933 6.33837 6.40639 6.46259 6.48515 6.56396 6.62641 6.63347 6.66091 6.75325 6.75875 6.84056 6.86978 6.88619 6.90038 6.93104 7.02445 7.09974 7.12510 7.14750 7.17538 7.18207 7.18542 7.20426 7.21016 7.25350 7.26196 7.26975 7.28228 7.29429 7.30006 7.30999 7.32844 7.33207 7.34684 7.37299 7.37741 7.38044 7.40628 7.41892 7.43643 7.43904 7.44549 7.45052 7.47481 7.47651 7.51333 7.53441 7.54876 7.56987 7.57813 7.60650 7.62047 7.63680 7.64732 7.66755 7.72591 7.73388 7.74757 7.76208 7.77507 7.80038 7.83328 7.85122 7.85669 7.88815 7.90204 7.93563 7.93944 7.95156 7.95424 7.99335 8.00061 8.00546 8.03940 8.07921 8.12347 8.15611 8.19102 8.21716 8.24626 8.27562 8.28150 8.29800 8.31371 8.32087 8.36727 8.41622 8.44932 8.49859 8.53335 8.56118 8.66057 8.70562 8.92036 9.34056 10.03836 10.29040 10.43901 10.47434 10.48756 10.59722 10.62363 10.73998 10.83289 10.89404 10.94306 11.13831 11.25330 11.37079 11.50603 11.93935 14.37301 14.38079 14.42299 14.42753 14.42932 14.43134 14.53492 14.67102 14.68364 14.75456 14.80282 14.90771 15.05464 15.07041 15.20075 17.49558 17.51685 17.95411 17.96033 18.02650 18.04218 19.33438 19.36457 19.39857 19.49771 19.74922 24.05062 24.25270 24.26517 24.30224 24.41556 24.51687 24.53673 24.89925 24.96693 25.06961 25.08367 25.13265 25.32392 25.40024 25.76189 26.06324 27.07004 28.22920 36.06005 36.08716 36.40519 50.21963 50.43665 50.48307 67.04546 189.58372 189.68290 216.04892 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 Cl S S F O O O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.354171 -0.221616 -0.486002 -0.578632 -0.700339 -0.473811 -0.739821 -0.746636 -0.336201 -0.832436 -0.189792 -0.252067 0.016256 0.067902 0.819218 0.646957 0.668863 -0.141796 0.264472 0.276980 -0.382826 0.628727 -0.406899 0.859329 -0.091063 0.170059 0.151388 0.167469 0.149957 0.196958 0.174507 0.180494 0.173055 0.197547 0.168789 0.194069 0.215035 0.187911 0.164998 0.193169 -0.00000 8.5680 -0.3805 6.6773 10.8693 -150.1784 -172.3489 -170.1337 -4.8068 9.6941 15.3517 14.0419 -8.1285 -5.9134 -4.8068 9.6941 15.3517 259.1208 38.2315 24.3509 2.7582 -62.5580 65.5816 -6.7976 -15.9754 42.8291 -17.5479 -9267.7181 -3687.2300 -1108.7546 -188.5437 221.2288 101.8182 145.9795 90.0084 53.5324 -2236.6976 -1875.9562 -816.0621 129.2151 -19.8053 -81.5196 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS4 APULGAR 2024-09-27T00:00:00.000 0 Single Point fluthiacet-methyl CONF12 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2327.4991443 RMSD=2.649e-09 Dipole=3.4061875,-0.3922485,2.5555529 Quadrupole=10.8276825,-9.4255645,-1.402118,-3.7537676,6.1721738,11.0090457 PG=C01 [X(C15H15Cl1F1N3O3S2)] 0 -5.126702119 -1.4064399874 -0.7865506762 0 1.1942723989 0.4002176208 -1.5840503019 0 -3.6764673917 0.97266214 0.7151618107 0 -0.6651684727 -3.7459605181 -1.2555796548 0 3.3147795353 1.9566155293 -2.1050616949 0 -0.2392155878 2.7512117785 0.994025443 0 -1.865677826 3.3666452413 -0.4371657541 0 2.9245349644 -0.9417506797 -0.1653407749 0 3.5940886753 0.2155898276 -0.626439998 0 0.7575724998 -1.7680582972 0.0674853034 0 4.9159812979 -1.6124981233 1.116904188 0 5.6068123741 -0.3217801803 0.6705862703 0 3.4022827485 -1.4310709254 1.1473250357 0 5.0643305116 0.1244782059 -0.6827335888 0 1.5760945081 -0.9309758058 -0.4405572143 0 2.8928130617 1.0007156225 -1.4798568423 0 -0.616878475 -1.6450096697 -0.1551762714 0 -1.3415284312 -0.540885281 0.3129427923 0 -1.3330312285 -2.658439873 -0.7928990153 0 -2.721994129 -0.4235150006 0.135546789 0 -2.6988133604 -2.5875452473 -0.9859411981 0 -3.3851308604 -1.4700895346 -0.5251033157 0 -2.4219113441 2.0321626774 1.5109932 0 -1.5044765683 2.7810143315 0.5585032798 0 0.7332151029 3.5231411648 0.2414886964 0 5.1691413278 -2.428331163 0.4314215218 0 5.2473245768 -1.9049819844 2.1163021718 0 5.4368914643 0.4697036505 1.4083455251 0 6.6860319552 -0.4681313622 0.5819026044 0 2.889667376 -2.371997397 1.3327974213 0 3.1065966381 -0.7085765798 1.917863361 0 5.4254982976 1.1114317743 -0.9648300435 0 5.3317540449 -0.5903128242 -1.468992985 0 -0.7803424976 0.2206196619 0.834392464 0 -3.2129091911 -3.3919756319 -1.4959351971 0 -3.0173331748 2.7887508934 2.0308256281 0 -1.8574266997 1.4824564905 2.2630692639 0 1.7028631541 3.2335600589 0.6403618052 0 0.5547122137 4.5878107157 0.4021581639 0 0.6680838573 3.2934994977 -0.8206901989