Gaussian 16 GINC-GANDULLAS APULGAR Optimization trifluralin CONF6 octanol EM64L-G16RevC.01 24-Feb-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 39 39 87 87 602 (5D, 7F) 6-311+G(d,p) 111 111 C1[X(C13H16F3N3O4)] C1[X(C13H16F3N3O4)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 319.1520095999998 0 1 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;3;8;9;10;4;5;6;7;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nF0F0F0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.3504,-.0575,1.3392;-4.3699,-1.1128,-.5312;-4.4053,1.0374,-.5076;1.204,-2.5446,1.1093;1.0823,2.6128,-1.0928;-.0495,-3.3981,-.3959;-.066,3.3912,.5337;1.8312,.0171,-.0581;.3515,-2.4666,.2596;.2955,2.4922,-.1866;2.5337,-.8693,-.979;2.6294,.9015,.7826;.4736,.0121,.0071;3.4402,-.1164,-1.9481;3.6313,.1441,1.6478;-.29,-1.1739,.0574;-.3124,1.1835,.0164;-2.3823,-.0154,.0544;-1.6696,-1.2019,.033;-1.6917,1.1842,.0824;4.0346,-1.0698,-2.9744;4.3647,1.0967,2.5794;-3.8779,-.0359,.0868;1.7934,-1.4055,-1.5759;3.1204,-1.6205,-.4423;1.9603,1.4425,1.454;3.1587,1.6482,.1836;4.2475,.3829,-1.4069;2.8652,.6636,-2.4525;4.359,-.3771,1.0211;3.1079,-.6187,2.2286;-2.1804,-2.1555,.0586;-2.2207,2.1284,.0853;4.7074,-.5451,-3.6532;4.6085,-1.8663,-2.4971;3.2571,-1.5396,-3.58;4.8886,1.8769,2.0235;3.6784,1.5879,3.2719;5.1078,.5662,3.1755; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4798520/Gau-31634.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4798520/" chk=/home/apulgar/almacen/pesticidas/3_herbicides/trifluralin/gaussian/octanol/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=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=2,25=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 trifluralin CONF6 octanol 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 19 19 19 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 4 5 6 7 8 8 8 9 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 16 17 18 18 18 19 20 21 21 21 22 22 22 23 23 23 9 10 9 10 11 12 13 16 17 14 24 25 15 26 27 16 17 21 28 29 22 30 31 19 20 19 20 23 32 33 34 35 36 37 38 39 1.3387 1.3356 1.3355 1.2061 1.2061 1.2076 1.2074 1.4585 1.4581 1.3592 1.4572 1.4573 1.5257 1.0916 1.0939 1.5251 1.0915 1.0938 1.4114 1.4107 1.5217 1.0926 1.0924 1.5209 1.0927 1.0923 1.3801 1.3808 1.3843 1.3845 1.4961 1.0821 1.0823 1.0903 1.0917 1.0918 1.0919 1.0917 1.0904 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 12 4 4 6 5 5 7 8 8 8 14 14 24 8 8 8 15 15 26 8 8 16 11 11 11 21 21 28 12 12 12 22 22 30 9 9 13 10 10 13 19 19 20 16 16 18 17 17 18 14 14 14 34 34 35 15 15 15 37 37 38 1 1 1 2 2 3 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 12 13 13 6 16 16 7 17 17 14 24 25 24 25 25 15 26 27 26 27 27 16 17 17 21 28 29 28 29 29 22 30 31 30 31 31 13 19 19 13 20 20 20 23 23 18 32 32 18 33 33 34 35 36 35 36 36 37 38 39 38 39 39 2 3 18 3 18 18 117.97 120.6023 121.4277 124.5536 117.7937 117.5697 124.6902 117.8115 117.4307 112.7854 108.4919 111.4631 107.3345 109.3819 107.1381 112.6757 108.6429 111.2996 107.4581 109.3777 107.1601 123.037 123.6238 113.3357 110.5657 110.4823 109.4483 109.3707 109.9691 106.9358 110.6833 110.4265 109.4867 109.2061 110.047 106.9177 120.8101 115.1194 123.8643 120.8244 115.0192 123.865 119.0872 120.2191 120.6702 119.8024 119.3004 120.7907 119.7923 119.2651 120.8026 111.0659 111.571 111.4425 107.3921 107.5283 107.6337 111.5357 111.543 111.0196 107.639 107.3995 107.4948 106.8548 106.8587 111.918 107.252 111.6704 111.9689 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 13 13 13 11 11 11 13 13 13 11 11 12 12 4 4 6 6 5 5 7 7 8 8 8 24 24 24 25 25 25 8 8 8 26 26 26 27 27 27 8 8 17 17 8 8 16 16 11 11 11 28 28 28 29 29 29 12 12 12 30 30 30 31 31 31 9 9 13 13 10 10 13 13 20 20 23 23 19 19 23 23 19 19 19 20 20 20 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 23 23 23 23 23 23 14 24 25 14 24 25 15 26 27 15 26 27 16 17 16 17 13 19 13 19 13 20 13 20 21 28 29 21 28 29 21 28 29 22 30 31 22 30 31 22 30 31 9 19 9 19 10 20 10 20 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 18 32 18 32 18 33 18 33 16 32 16 32 17 33 17 33 1 2 3 1 2 3 -57.2896 -176.0565 66.2099 122.6904 3.9234 -113.8102 -57.255 -176.2088 66.0329 122.7652 3.8114 -113.9468 45.5639 -133.7085 -134.4568 46.2708 44.5223 -130.4553 -138.637 46.3853 46.333 -127.7005 -136.5146 49.4518 -174.1527 64.6284 -52.8666 -54.7137 -175.9326 66.5725 61.202 -60.0168 -177.5118 -175.7552 63.192 -54.2709 -56.1133 -177.1661 65.3709 59.8934 -61.1595 -178.6224 10.0208 -175.4569 -170.639 3.8832 6.5116 179.9981 -172.8241 0.6625 -178.3128 -58.5297 61.8175 -56.4376 63.3456 -176.3072 60.7099 -179.5069 -59.1597 -58.2326 62.1664 -177.9703 63.5403 -176.0607 -56.1974 -179.3859 -58.9869 60.8764 170.0625 -6.2161 -4.7422 178.9792 169.5341 -6.1999 -4.2947 179.9713 0.8434 177.0655 -177.4054 -1.1833 3.4531 179.1203 -178.3062 -2.639 89.6066 -30.1414 -150.4334 -88.6142 151.6378 31.3458 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 625 A 602 A 956 625 2133.3192165657 39 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= 602 RedAO= T EigKep= 2.48D-06 NBF= 602 NBsUse= 598 1.00D-06 EigRej= 5.67D-07 NBFU= 598 Berny optimization. local minimum Step number 17 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00090 0.00353 0.00420 0.00449 0.00486 0.00643 0.00951 0.00980 0.01167 0.01413 0.01679 0.01757 0.01831 0.02205 0.02286 0.02336 0.02342 0.02576 0.02946 0.03797 0.03810 0.04229 0.04641 0.04952 0.04973 0.05110 0.05550 0.05558 0.05562 0.05609 0.05614 0.05668 0.08038 0.08140 0.09587 0.09708 0.10642 0.10716 0.11099 0.11213 0.11970 0.11984 0.12879 0.12926 0.15958 0.15975 0.15995 0.16000 0.16000 0.16001 0.16060 0.16140 0.21626 0.21891 0.21923 0.22318 0.23022 0.23364 0.23994 0.24521 0.24836 0.24905 0.24957 0.25002 0.25021 0.25265 0.25563 0.26656 0.27885 0.29697 0.29943 0.30235 0.30766 0.31486 0.32475 0.33849 0.34336 0.34367 0.34503 0.34537 0.34547 0.34598 0.34598 0.34613 0.34618 0.34671 0.34715 0.34768 0.34793 0.35261 0.35471 0.35728 0.35878 0.36313 0.37363 0.39060 0.41099 0.45679 0.46134 0.47112 0.47869 0.51339 0.54683 0.57281 0.57648 0.61239 0.79524 0.90028 0.98338 1.01780 1.02481 -8.13811615e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 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 2.57458 2.55731 2.55549 2.31613 2.31624 2.32103 2.32129 2.78329 2.78327 2.56731 2.77782 2.77770 2.89587 2.06173 2.06682 2.89584 2.06148 2.06669 2.69511 2.69509 2.89124 2.06647 2.06855 2.89122 2.06631 2.06857 2.61780 2.61846 2.62752 2.62601 2.83136 2.04508 2.04483 2.06641 2.06923 2.06901 2.06923 2.06903 2.06642 2.05201 2.11599 2.11518 2.16212 2.06358 2.05606 2.16157 2.06445 2.05580 1.96116 1.88645 1.92950 1.88285 1.92667 1.87403 1.96070 1.88742 1.92920 1.88214 1.92760 1.87361 2.15486 2.15458 1.97374 1.93069 1.92458 1.90296 1.90878 1.92686 1.86904 1.93079 1.92460 1.90250 1.90937 1.92674 1.86890 2.11334 1.99997 2.16171 2.11315 2.00025 2.16158 2.08488 2.09605 2.10128 2.09082 2.07923 2.11126 2.09078 2.07987 2.11034 1.93364 1.94064 1.94340 1.88053 1.88163 1.88141 1.94076 1.94319 1.93378 1.88136 1.88055 1.88160 1.85318 1.85451 1.95821 1.87128 1.95805 1.96129 -0.95754 -3.03313 1.20360 2.18658 0.11099 -1.93547 -0.96424 -3.03929 1.19754 2.17483 0.09978 -1.94658 0.68573 -2.45466 -2.45324 0.68955 0.69940 -2.31033 -2.49745 0.77601 0.69143 -2.31786 -2.50418 0.76972 -3.06813 1.10134 -0.94605 -0.99043 -3.10415 1.13165 1.05235 -1.06137 -3.10876 -3.06859 1.10005 -0.94690 -0.99044 -3.10498 1.13126 1.05193 -1.06262 -3.10957 0.17738 -3.10869 -2.96531 0.03181 0.18044 -3.10607 -2.96007 0.03661 -3.13203 -1.04126 1.05717 -1.00897 1.08180 -3.10295 1.04323 3.13401 -1.05075 -1.04174 1.05657 -3.13271 1.08180 -3.10308 -1.00917 3.13411 -1.05076 1.04314 2.94159 -0.13499 -0.06398 -3.14057 2.93314 -0.13774 -0.07199 3.14032 0.02713 3.10250 -3.06710 0.00827 0.03776 3.10738 3.13185 -0.08171 1.50118 -0.58335 -2.69348 -1.59261 2.60605 0.49592 -0.00001 -0.00001 -0.00001 0.00003 0.00001 0.00003 -0.00001 -0.00000 -0.00000 0.00000 -0.00002 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 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -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 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -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 0.00001 -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 0.00001 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 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 0.00002 0.00003 0.00002 0.00003 0.00003 0.00003 0.00000 0.00001 -0.00000 0.00000 -0.00005 -0.00004 -0.00004 -0.00004 0.00002 0.00003 0.00002 0.00003 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 0.00002 0.00002 0.00002 0.00001 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00001 -0.00001 -0.00003 -0.00000 -0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00011 -0.00011 -0.00011 -0.00012 -0.00011 -0.00011 -0.00002 -0.00001 -0.00000 0.00002 -0.00001 0.00003 -0.00002 -0.00001 0.00001 -0.00001 -0.00007 0.00005 -0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00003 -0.00004 -0.00004 0.00002 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00004 0.00003 0.00001 -0.00004 0.00004 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00003 -0.00002 0.00001 0.00001 -0.00001 0.00002 -0.00003 -0.00002 0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00003 0.00001 -0.00004 0.00001 -0.00002 0.00002 -0.00000 0.00002 -0.00002 0.00002 -0.00003 0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00000 -0.00008 -0.00010 -0.00008 0.00014 0.00012 0.00013 0.00022 0.00020 0.00021 -0.00006 -0.00010 -0.00014 -0.00018 -0.00017 -0.00022 -0.00016 -0.00022 0.00035 0.00030 0.00035 0.00030 -0.00011 -0.00012 -0.00011 -0.00007 -0.00008 -0.00008 -0.00008 -0.00009 -0.00008 0.00010 0.00011 0.00009 0.00009 0.00010 0.00009 0.00012 0.00013 0.00011 0.00001 0.00007 0.00005 0.00011 -0.00006 -0.00001 -0.00009 -0.00005 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00006 0.00007 0.00006 0.00006 0.00007 0.00006 0.00006 0.00006 0.00006 -0.00003 -0.00002 -0.00009 -0.00008 0.00001 0.00002 -0.00004 -0.00003 -0.00000 -0.00001 0.00003 0.00002 0.00007 0.00006 0.00003 0.00002 0.00017 0.00016 0.00015 0.00020 0.00019 0.00019 -0.00002 -0.00001 -0.00000 0.00002 -0.00001 0.00004 -0.00002 -0.00001 0.00001 -0.00001 -0.00008 0.00005 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00002 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00003 -0.00004 -0.00004 0.00003 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00004 0.00003 0.00002 -0.00004 0.00004 0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00003 -0.00003 0.00000 0.00001 -0.00001 0.00002 -0.00003 -0.00002 0.00002 -0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00003 0.00001 -0.00004 0.00001 -0.00003 0.00002 -0.00001 0.00002 -0.00002 0.00002 -0.00003 0.00001 -0.00001 -0.00001 0.00002 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 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00004 -0.00002 -0.00010 -0.00012 -0.00011 0.00017 0.00015 0.00015 0.00025 0.00023 0.00024 -0.00006 -0.00009 -0.00014 -0.00018 -0.00022 -0.00026 -0.00021 -0.00025 0.00036 0.00033 0.00037 0.00034 -0.00010 -0.00012 -0.00011 -0.00006 -0.00008 -0.00007 -0.00007 -0.00009 -0.00008 0.00012 0.00013 0.00011 0.00011 0.00012 0.00010 0.00013 0.00014 0.00013 0.00003 0.00009 0.00007 0.00012 -0.00006 -0.00003 -0.00010 -0.00007 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 0.00002 0.00002 0.00001 0.00008 0.00008 0.00008 0.00008 0.00008 0.00008 0.00007 0.00008 0.00007 -0.00003 -0.00002 -0.00009 -0.00008 0.00001 0.00001 -0.00002 -0.00002 -0.00001 -0.00002 0.00002 0.00001 0.00006 0.00006 0.00003 0.00003 0.00005 0.00005 0.00004 0.00009 0.00008 0.00008 2.57456 2.55730 2.55548 2.31615 2.31623 2.32107 2.32127 2.78328 2.78328 2.56730 2.77775 2.77776 2.89587 2.06172 2.06682 2.89584 2.06149 2.06669 2.69513 2.69509 2.89124 2.06647 2.06856 2.89123 2.06632 2.06857 2.61783 2.61842 2.62748 2.62603 2.83138 2.04509 2.04484 2.06641 2.06923 2.06901 2.06923 2.06903 2.06642 2.05197 2.11602 2.11520 2.16207 2.06362 2.05606 2.16157 2.06445 2.05579 1.96115 1.88649 1.92948 1.88286 1.92669 1.87402 1.96072 1.88740 1.92918 1.88216 1.92758 1.87363 2.15487 2.15458 1.97374 1.93069 1.92459 1.90295 1.90879 1.92686 1.86903 1.93078 1.92461 1.90251 1.90937 1.92674 1.86890 2.11337 1.99999 2.16167 2.11316 2.00022 2.16160 2.08488 2.09607 2.10126 2.09085 2.07920 2.11127 2.09077 2.07986 2.11035 1.93365 1.94064 1.94341 1.88052 1.88162 1.88140 1.94076 1.94319 1.93379 1.88136 1.88054 1.88160 1.85319 1.85452 1.95820 1.87129 1.95805 1.96128 -0.95755 -3.03316 1.20358 2.18648 0.11087 -1.93558 -0.96407 -3.03915 1.19769 2.17508 0.10001 -1.94634 0.68568 -2.45475 -2.45338 0.68937 0.69918 -2.31059 -2.49766 0.77576 0.69180 -2.31753 -2.50381 0.77005 -3.06823 1.10122 -0.94616 -0.99049 -3.10423 1.13158 1.05228 -1.06146 -3.10884 -3.06848 1.10017 -0.94679 -0.99033 -3.10486 1.13136 1.05206 -1.06247 -3.10944 0.17741 -3.10861 -2.96524 0.03193 0.18037 -3.10611 -2.96016 0.03654 -3.13203 -1.04125 1.05718 -1.00895 1.08182 -3.10293 1.04325 3.13403 -1.05073 -1.04166 1.05665 -3.13263 1.08188 -3.10300 -1.00909 3.13418 -1.05069 1.04322 2.94156 -0.13502 -0.06407 -3.14065 2.93315 -0.13773 -0.07201 3.14029 0.02712 3.10248 -3.06708 0.00828 0.03782 3.10745 3.13188 -0.08168 1.50123 -0.58331 -2.69344 -1.59252 2.60613 0.49599 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000004 0.001332 0.000242 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.308214e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 4 5 6 7 8 8 8 9 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 16 17 18 18 18 19 20 21 21 21 22 22 22 23 23 23 9 10 9 10 11 12 13 16 17 14 24 25 15 26 27 16 17 21 28 29 22 30 31 19 20 19 20 23 32 33 34 35 36 37 38 39 1.3624 1.3533 1.3523 1.2256 1.2257 1.2282 1.2284 1.4729 1.4728 1.3586 1.47 1.4699 1.5324 1.091 1.0937 1.5324 1.0909 1.0936 1.4262 1.4262 1.53 1.0935 1.0946 1.53 1.0934 1.0946 1.3853 1.3856 1.3904 1.3896 1.4983 1.0822 1.0821 1.0935 1.095 1.0949 1.095 1.0949 1.0935 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 12 4 4 6 5 5 7 8 8 8 14 14 24 8 8 8 15 15 26 8 8 16 11 11 11 21 21 28 12 12 12 22 22 30 9 9 13 10 10 13 19 19 20 16 16 18 17 17 18 14 14 14 34 34 35 15 15 15 37 37 38 1 1 1 2 2 3 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 12 13 13 6 16 16 7 17 17 14 24 25 24 25 25 15 26 27 26 27 27 16 17 17 21 28 29 28 29 29 22 30 31 30 31 31 13 19 19 13 20 20 20 23 23 18 32 32 18 33 33 34 35 36 35 36 36 37 38 39 38 39 39 2 3 18 3 18 18 117.5715 121.2374 121.1909 123.8803 118.2342 117.8034 123.8486 118.2844 117.7885 112.3662 108.0858 110.5525 107.8796 110.3903 107.3742 112.3396 108.1415 110.5351 107.8385 110.4431 107.3502 123.4646 123.4485 113.0868 110.6203 110.2703 109.0314 109.3653 110.401 107.0882 110.6259 110.2716 109.0053 109.3991 110.3941 107.0798 121.0854 114.59 123.8568 121.0744 114.6056 123.8492 119.4551 120.0945 120.3943 119.7953 119.1313 120.9664 119.7926 119.1676 120.9133 110.7894 111.1907 111.3487 107.7463 107.8092 107.7968 111.1973 111.3366 110.7977 107.7942 107.7474 107.8076 106.1792 106.2558 112.1974 107.2166 112.1881 112.3738 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 13 13 13 11 11 11 13 13 13 11 11 12 12 4 4 6 6 5 5 7 7 8 8 8 24 24 24 25 25 25 8 8 8 26 26 26 27 27 27 8 8 17 17 8 8 16 16 11 11 11 28 28 28 29 29 29 12 12 12 30 30 30 31 31 31 9 9 13 13 10 10 13 13 20 20 23 23 19 19 23 23 19 19 19 20 20 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 23 23 23 23 23 14 24 25 14 24 25 15 26 27 15 26 27 16 17 16 17 13 19 13 19 13 20 13 20 21 28 29 21 28 29 21 28 29 22 30 31 22 30 31 22 30 31 9 19 9 19 10 20 10 20 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 18 32 18 32 18 33 18 33 16 32 16 32 17 33 17 33 1 2 3 1 2 -54.8629 -173.7855 68.9611 125.2818 6.3592 -110.8943 -55.2466 -174.1387 68.6137 124.6088 5.7168 -111.5308 39.2897 -140.6414 -140.5604 39.5084 40.0724 -132.372 -143.0933 44.4622 39.6161 -132.8038 -143.4787 44.1015 -175.7906 63.1019 -54.2046 -56.7472 -177.8547 64.8389 60.2952 -60.8123 -178.1187 -175.8175 63.0281 -54.2535 -56.7478 -177.9023 64.8162 60.271 -60.8835 -178.165 10.1629 -178.1151 -169.8995 1.8224 10.3382 -177.965 -169.5994 2.0975 -179.4521 -59.6596 60.5716 -57.8098 61.9827 -177.7861 59.7729 179.5655 -60.2034 -59.6872 60.537 -179.491 61.9826 -177.7931 -57.8212 179.5714 -60.2044 59.7676 168.5407 -7.7346 -3.666 -179.9414 168.0567 -7.892 -4.1245 179.9268 1.5545 177.7601 -175.7319 0.4737 2.1635 178.04 179.4417 -4.6818 86.0111 -33.4237 -154.3252 -91.2497 149.3155 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0459800204 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 319.1520095999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;3;8;9;10;4;5;6;7;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nF0F0F0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.3504,-.0575,1.3392;-4.3699,-1.1128,-.5312;-4.4053,1.0374,-.5076;1.204,-2.5446,1.1093;1.0823,2.6128,-1.0928;-.0495,-3.3981,-.3959;-.066,3.3912,.5337;1.8312,.0171,-.0581;.3515,-2.4666,.2596;.2955,2.4922,-.1866;2.5337,-.8693,-.979;2.6294,.9015,.7826;.4735,.0121,.0071;3.4402,-.1164,-1.9481;3.6313,.1441,1.6478;-.29,-1.1739,.0574;-.3124,1.1835,.0164;-2.3823,-.0154,.0544;-1.6695,-1.2019,.033;-1.6916,1.1842,.0824;4.0346,-1.0698,-2.9744;4.3647,1.0967,2.5794;-3.8779,-.0359,.0868;1.7934,-1.4055,-1.5759;3.1204,-1.6206,-.4423;1.9602,1.4426,1.454;3.1587,1.6482,.1836;4.2475,.3828,-1.4069;2.8652,.6636,-2.4525;4.359,-.3772,1.0211;3.1079,-.6187,2.2286;-2.1804,-2.1555,.0586;-2.2207,2.1284,.0853;4.7074,-.545,-3.6532;4.6085,-1.8663,-2.4971;3.2571,-1.5396,-3.58;4.8886,1.8769,2.0235;3.6784,1.5879,3.2719;5.1078,.5662,3.1755; 0.000000 2.147691 0.000000 2.147715 2.150663 0.000000 6.090090 5.984089 6.849031 0.000000 6.523713 6.627363 5.739158 5.609132 0.000000 5.715612 4.889496 6.217704 2.136626 6.156061 0.000000 5.558621 6.320109 5.045198 6.097391 2.137731 6.852686 0.000000 6.337984 6.320968 6.335412 2.884179 2.892923 3.913406 3.915903 0.000000 5.392286 4.974913 5.957667 1.206123 5.306846 1.207584 5.879031 2.908449 0.000000 5.514866 5.906054 4.931271 5.279602 1.206085 5.904131 1.207360 2.915656 4.979134 0.000000 7.309118 6.922366 7.211605 2.989252 3.774180 3.661583 5.215248 1.458545 2.974417 4.115474 0.000000 7.067338 7.400968 7.153378 3.743537 2.973079 5.201117 3.677822 1.458053 4.099522 2.986130 2.499620 0.000000 5.004949 5.001427 5.011940 2.878340 2.888598 3.473509 3.462228 1.359246 2.494444 2.494068 2.448144 2.457689 0.000000 8.455896 7.999845 8.059626 4.499360 3.706676 5.035492 5.545786 2.485701 4.465082 4.449305 1.525692 3.024875 3.555295 0.000000 7.990225 8.387371 8.368495 3.662128 4.483619 5.502013 5.045370 2.483249 4.415867 4.472860 3.021929 1.525137 3.561030 3.610376 0.000000 4.401813 4.122611 4.705848 2.284108 4.188679 2.282647 4.595352 2.435446 1.457180 3.720598 3.023250 3.654599 1.411402 4.365141 4.432074 0.000000 4.426636 4.694274 4.128888 4.170436 2.284351 4.607620 2.280865 2.441547 3.717907 1.457251 3.647605 3.053049 1.410691 4.430643 4.392624 2.357856 0.000000 2.350690 2.344759 2.348847 4.513368 4.497442 4.133682 4.147297 4.215133 3.677452 3.676581 5.095462 5.146678 2.856358 6.158019 6.223178 2.391587 2.392338 0.000000 3.194151 2.760122 3.576507 3.349349 4.836539 2.762588 4.890701 3.708066 2.394843 4.190060 4.336116 4.844317 2.463198 5.586804 5.702515 1.380053 2.744515 1.384270 0.000000 3.192201 3.581320 2.780939 4.831450 3.334172 4.891115 2.777999 3.713816 4.187341 2.394212 4.816309 4.386571 2.463252 5.670089 5.645046 2.743323 1.380820 1.384512 2.386733 0.000000 9.483599 8.752474 9.041920 5.183012 5.081081 5.361772 7.001533 3.813252 5.096517 5.868529 2.504858 4.469326 4.768696 1.521677 4.795891 5.282460 5.737410 7.173645 6.449713 6.871220 0.000000 8.878256 9.531634 9.297682 5.040927 5.153411 6.967141 5.392716 3.813193 5.846747 5.114356 4.458752 2.505576 4.788988 4.777512 1.520941 5.760433 5.334071 7.289345 6.941206 6.551519 5.970525 0.000000 1.338678 1.335564 1.335526 5.758859 5.745527 5.118057 5.145455 5.711240 4.881179 4.887151 6.552802 6.611255 4.352477 7.596179 7.671912 3.764188 3.768943 1.496140 2.497879 2.503709 8.546774 8.685464 0.000000 6.932629 6.258102 6.747839 2.975808 4.109178 2.959602 5.560219 2.080633 2.564030 4.400658 1.091640 3.403431 2.501503 2.124121 4.021365 2.657467 3.697657 4.693281 3.823931 4.647811 2.662887 5.489916 6.066698 0.000000 7.837664 7.507988 7.981531 2.633248 4.743187 3.634498 6.018597 2.119315 2.979101 4.995995 1.093879 2.846404 3.142151 2.152212 2.782757 3.475606 4.456124 5.753462 4.831616 5.594409 2.747780 4.250055 7.194945 1.758410 0.000000 6.487472 7.109270 6.673244 4.072862 2.937000 5.558141 2.958036 2.081999 4.392689 2.562128 3.404839 1.091482 2.519895 4.024216 2.125135 3.722864 2.701611 4.789775 4.710385 3.909503 5.497691 2.677277 6.175698 4.161626 3.784765 0.000000 7.786580 8.050715 7.620041 4.717749 2.621279 6.007746 3.682329 2.116833 4.981679 3.007855 2.842574 1.093814 3.149287 2.781576 2.151622 4.457971 3.506065 5.786777 5.608721 4.873541 4.257628 2.738304 7.236005 3.779504 3.328346 1.758480 0.000000 9.036514 8.789969 8.724004 4.915728 3.884555 5.812182 5.605594 2.791348 5.106390 4.642913 2.165241 2.771476 4.047187 1.092646 3.125395 5.015641 4.843512 6.800609 6.292574 6.175255 2.147629 4.051451 8.272206 3.041217 2.492883 3.813026 2.305746 0.000000 8.183030 7.693780 7.535445 5.073341 2.971008 5.405781 4.994914 2.687100 4.844828 3.883467 2.151984 3.252375 3.492047 1.092434 4.203492 4.430762 4.057461 5.855111 5.497492 5.240410 2.155071 5.268407 7.239331 2.489625 3.053406 4.084858 2.829254 1.755763 0.000000 8.721045 8.896343 9.008399 3.828824 4.913756 5.528894 5.832589 2.776645 4.583187 5.118955 2.752207 2.164057 4.034409 3.119048 1.092657 4.814222 5.026654 6.819843 6.164417 6.318969 4.068048 2.144892 8.296773 3.792650 2.285171 3.041828 2.498810 2.546664 3.921814 0.000000 7.532022 7.986109 8.165620 2.930346 5.057324 4.958025 5.387537 2.694950 3.858647 4.839425 3.268210 2.151880 3.503194 4.219860 1.092291 4.070346 4.454209 5.935702 5.290025 5.558035 5.304054 2.155302 7.329944 4.101343 2.852675 2.483093 3.053347 3.939383 4.859593 1.755451 0.000000 3.278803 2.495823 3.932659 3.564990 5.891299 2.508276 5.955049 4.563652 2.558829 5.271801 4.995316 5.744891 3.427022 6.306765 6.449029 2.130060 3.826246 2.149589 1.082102 3.375369 7.000223 7.731119 2.715720 4.361817 5.351173 5.660219 6.556642 7.064610 6.301694 6.844903 5.919163 0.000000 3.299326 3.937556 2.512793 5.883325 3.540141 5.957165 2.537434 4.571240 5.268776 2.556944 5.720422 5.051293 3.426939 6.420234 6.373806 3.825361 2.130540 2.150102 3.375997 1.082307 7.662795 7.117087 2.725894 5.600104 6.546759 4.452410 5.401709 6.863793 5.869672 7.102545 6.366601 4.284157 0.000000 10.353982 9.615943 9.769341 6.241280 5.446927 6.432518 7.470584 4.638269 6.162471 6.380186 3.461443 5.107511 5.624398 2.167279 5.452860 6.256047 6.453845 8.018145 7.394947 7.608733 1.090348 6.454339 9.378429 3.680563 3.739663 6.130300 4.682968 2.473522 2.509215 4.690320 6.095858 7.988266 8.314005 0.000000 9.912164 9.221975 9.676730 5.005691 5.871021 5.334599 7.660208 4.148452 5.107039 6.552652 2.757468 4.725857 5.186285 2.174580 4.709215 5.567815 6.311468 7.668615 6.801270 7.460014 1.091696 5.883008 9.057991 2.997620 2.548919 5.794207 4.651887 2.525388 3.072756 3.828533 5.112776 7.259782 8.322580 1.758481 0.000000 9.179777 8.224842 8.648270 5.216741 5.306415 4.952305 7.230348 4.106125 4.903464 6.044930 2.781647 5.038311 4.798225 2.173029 5.504945 5.093737 5.752408 6.880010 6.118789 6.732162 1.091754 6.790793 8.161804 2.485249 3.141644 5.992941 4.933181 3.065739 2.505777 4.871912 5.882991 6.571491 7.542867 1.760063 1.762337 0.000000 9.464084 10.059087 9.668922 5.827726 4.973987 7.619981 5.390817 4.139982 6.524001 5.134140 4.701367 2.755946 5.199635 4.673859 2.173628 6.323839 5.617822 7.766853 7.513369 6.895462 5.864421 1.091874 9.179421 5.771490 4.630288 3.014683 2.535749 3.796225 5.059728 2.523132 3.072635 8.372109 7.373071 6.174489 5.875911 6.762659 0.000000 8.420455 9.302313 8.940588 5.279919 5.180741 7.225667 4.976981 4.119219 6.048221 4.921647 5.041677 2.787125 4.838700 5.496301 2.173592 5.805912 5.166084 7.046603 6.846462 6.258847 6.797479 1.091709 8.359404 6.001211 4.939750 2.505600 3.132226 4.864897 5.855245 3.064408 2.506603 7.659255 6.726501 7.318828 6.788060 7.543640 1.762504 0.000000 9.654986 10.314382 10.212123 5.402438 6.213829 7.420789 6.459806 4.636112 6.350004 6.178328 5.093811 3.461342 5.641122 5.431213 2.166109 6.472002 6.303987 8.135180 7.676861 7.495478 6.453612 1.090424 9.520839 6.119517 4.671243 3.693120 3.731099 4.666095 6.059133 2.468177 2.510046 8.380986 8.105395 6.930121 6.192284 7.314077 1.758770 1.759711 0.000000 C13H16F3N3O4 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 0 319.1520095999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;3;8;9;10;4;5;6;7;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nF0F0F0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.5489,.2151,-1.2037;4.5269,-1.1732,.4349;4.5429,.9432,.8168;-.9861,-2.2931,-1.605;-.9732,2.3584,1.5296;.2333,-3.4095,-.2516;.212,3.4335,.1122;-1.6692,.0007,.0044;-.1581,-2.3729,-.7317;-.1608,2.4136,.6399;-2.3883,-1.046,.7218;-2.4522,1.0242,-.6776;-.3102,.0135,-.0215;-3.3281,-.4924,1.7886;-3.4228,.4391,-1.6982;.4655,-1.1388,-.2718;.4647,1.1689,.2122;2.546,.0068,.009;1.844,-1.1654,-.2135;1.8452,1.1875,.1871;-3.9416,-1.6242,2.5999;-4.1392,1.5471,-2.4549;4.0421,-.0013,.0163;-1.6598,-1.6818,1.2283;-2.953,-1.6852,.0369;-1.7699,1.6846,-1.2158;-3.0047,1.6428,.0355;-4.1249,.0965,1.328;-2.7746,.1811,2.447;-4.1625,-.1936,-1.2019;-2.8765,-.1986,-2.3967;2.3643,-2.0951,-.4031;2.3653,2.1175,.3769;-4.6377,-1.2393,3.3457;-4.4947,-2.3191,1.9651;-3.1767,-2.1965,3.1285;-4.6854,2.2067,-1.7776;-3.4387,2.1625,-3.0227;-4.8606,1.1351,-3.1612; 0.3623161 0.1661238 0.1421993 -24.72777 -24.72769 -24.72469 -19.18309 -19.18292 -19.18210 -19.18195 -14.57824 -14.57767 -14.34901 -10.44324 -10.27209 -10.25517 -10.25464 -10.22645 -10.22589 -10.22256 -10.20438 -10.20437 -10.16410 -10.16380 -10.15374 -10.15360 -1.34345 -1.27852 -1.27780 -1.25168 -1.24833 -1.09973 -1.09875 -0.98539 -0.91863 -0.86160 -0.83869 -0.79422 -0.78507 -0.74838 -0.73111 -0.73012 -0.70337 -0.67577 -0.64209 -0.62648 -0.61960 -0.61743 -0.60400 -0.60047 -0.58649 -0.57923 -0.57450 -0.55471 -0.55182 -0.55016 -0.54305 -0.53668 -0.51088 -0.50042 -0.49487 -0.49017 -0.48095 -0.46178 -0.45587 -0.45552 -0.44853 -0.43461 -0.43092 -0.42331 -0.41687 -0.41225 -0.41141 -0.38823 -0.38457 -0.36990 -0.36737 -0.35204 -0.35127 -0.35057 -0.34469 -0.34361 -0.34177 -0.34147 -0.33501 -0.33061 -0.32867 -0.30662 -0.29621 -0.23037 -0.10930 -0.10385 -0.04679 -0.03935 0.00405 0.01360 0.02046 0.02331 0.02654 0.03661 0.04005 0.04045 0.04274 0.05480 0.05597 0.05957 0.06372 0.07133 0.07495 0.07692 0.08354 0.08397 0.08716 0.08847 0.09367 0.09923 0.10398 0.10469 0.11151 0.11369 0.11578 0.11890 0.12454 0.12681 0.12812 0.12967 0.13356 0.14654 0.14891 0.15191 0.15521 0.15840 0.15962 0.16151 0.16464 0.16652 0.16809 0.17272 0.18035 0.18128 0.18387 0.19327 0.19539 0.19596 0.19655 0.19977 0.20289 0.20941 0.21263 0.21384 0.21611 0.22219 0.22277 0.22410 0.22517 0.22664 0.23007 0.23704 0.24219 0.24500 0.24722 0.24947 0.25250 0.25357 0.25805 0.25969 0.26362 0.26753 0.27186 0.27607 0.27788 0.28169 0.28326 0.28820 0.29016 0.29471 0.30135 0.30494 0.30985 0.31098 0.31461 0.32524 0.32975 0.33155 0.33515 0.34146 0.34354 0.34660 0.34882 0.34950 0.35501 0.35779 0.36064 0.36222 0.36862 0.37080 0.37757 0.38074 0.38387 0.38679 0.39404 0.39870 0.40478 0.40699 0.41260 0.41533 0.42056 0.42328 0.42754 0.43301 0.43833 0.44444 0.44785 0.45130 0.45484 0.46137 0.46523 0.46888 0.47585 0.47808 0.48763 0.49319 0.49807 0.49912 0.50770 0.51394 0.52287 0.52453 0.53329 0.55294 0.55961 0.56463 0.57869 0.58938 0.59232 0.60674 0.61330 0.62885 0.63236 0.63818 0.64130 0.64810 0.65072 0.65325 0.65961 0.66943 0.67550 0.67725 0.68294 0.68498 0.69208 0.69791 0.70573 0.70813 0.71671 0.72574 0.72903 0.73426 0.73836 0.74082 0.74827 0.75429 0.76067 0.76442 0.77700 0.78118 0.78523 0.78735 0.79484 0.79874 0.81214 0.81864 0.83365 0.86266 0.86544 0.87936 0.88090 0.89735 0.90366 0.90578 0.91161 0.92888 0.94229 0.94620 0.95458 0.96761 0.97393 0.98543 0.99024 0.99345 1.00072 1.01735 1.02478 1.03222 1.04218 1.06584 1.07033 1.07471 1.08604 1.09470 1.10524 1.11235 1.12343 1.13761 1.16131 1.17676 1.18437 1.18930 1.19717 1.19780 1.21046 1.21305 1.21476 1.22669 1.24217 1.24618 1.25881 1.26506 1.28446 1.29710 1.30304 1.33019 1.35031 1.36664 1.37509 1.38311 1.38807 1.39587 1.40671 1.41786 1.42200 1.43036 1.43612 1.44631 1.44944 1.46294 1.46904 1.47144 1.48238 1.48485 1.49132 1.50448 1.50738 1.51432 1.52280 1.53768 1.54534 1.56134 1.56585 1.56876 1.57472 1.58076 1.58520 1.59658 1.59954 1.60952 1.62374 1.63093 1.63370 1.63991 1.64366 1.64832 1.66188 1.66577 1.66935 1.67796 1.69046 1.70383 1.71328 1.72059 1.73234 1.74448 1.75218 1.75989 1.76198 1.78573 1.79206 1.79783 1.80258 1.80825 1.81584 1.82173 1.83160 1.83565 1.84262 1.84837 1.86015 1.87930 1.89028 1.89768 1.90232 1.91309 1.94917 1.95126 1.95971 1.96817 1.99421 2.00492 2.01307 2.02376 2.05352 2.06259 2.07574 2.09030 2.12146 2.12756 2.13046 2.14386 2.14826 2.16014 2.16471 2.17561 2.18385 2.19233 2.21459 2.22032 2.22870 2.24187 2.24539 2.25675 2.29223 2.32868 2.33414 2.34847 2.35733 2.37648 2.38317 2.38947 2.39570 2.39672 2.43361 2.43855 2.44966 2.46580 2.47841 2.50024 2.51206 2.53970 2.54337 2.55091 2.55421 2.56708 2.57838 2.59023 2.59944 2.61087 2.61608 2.62834 2.64991 2.66260 2.66706 2.67325 2.67558 2.68980 2.70518 2.71620 2.72002 2.73018 2.73576 2.75676 2.76285 2.77075 2.77326 2.79617 2.80851 2.81281 2.81702 2.81979 2.82748 2.82905 2.84204 2.86154 2.86395 2.87012 2.88587 2.88844 2.89976 2.91247 2.93238 2.94270 2.95031 2.97874 2.99489 3.00557 3.00995 3.03466 3.04472 3.06714 3.07987 3.11280 3.13357 3.16907 3.17344 3.19716 3.21007 3.26464 3.30650 3.31938 3.35148 3.36894 3.37903 3.38907 3.42585 3.42889 3.45812 3.48959 3.54965 3.56766 3.57460 3.58759 3.62924 3.64383 3.70215 3.70534 3.73405 3.74390 3.75261 3.75975 3.76471 3.77319 3.78017 3.79283 3.79774 3.80678 3.81709 3.82577 3.82952 3.83351 3.85424 3.86779 3.87760 3.92025 3.92368 3.93164 3.93720 3.96522 3.98838 4.11317 4.12255 4.13732 4.15257 4.16651 4.19096 4.19671 4.22610 4.31756 4.31925 4.54071 4.54996 4.67614 4.74671 4.76686 4.83363 4.90436 4.91949 4.95034 5.05413 5.07020 5.08363 5.08860 5.09202 5.11327 5.11797 5.22319 5.22798 5.71424 5.74705 6.26649 6.27255 6.32770 6.34732 6.36361 6.37836 6.38657 6.39996 6.47274 6.75407 6.76728 23.50382 23.60945 23.88804 23.89595 23.90220 23.94016 23.95783 23.96137 23.99904 24.00159 24.00899 24.07640 24.16144 35.41401 35.44724 35.64237 49.88765 49.88879 49.99250 49.99525 66.74753 66.75643 66.81029 1-A. -2.7606 -0.0007 0.2006 2.7679 -133.1598 -159.6174 -137.6939 0.2464 -0.1534 -7.1380 10.3306 -16.1270 5.7964 0.2464 -0.1534 -7.1380 -34.5873 0.1079 1.7391 38.6216 -0.0552 0.5929 19.8175 -0.3406 0.6258 19.3823 -6330.5705 -2754.5298 -1326.8353 0.9010 2.6229 6.5340 -16.6316 4.8818 10.7225 -1398.3661 -1251.0339 -638.7660 12.4557 -4.2188 -4.6950 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 319.1520095999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;3;8;9;10;4;5;6;7;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nF0F0F0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.3231,-.1958,1.4805;-4.467,-1.0176,-.5243;-4.4672,1.1398,-.2259;1.2095,-2.6522,.8461;1.1238,2.6618,-.9747;-.1721,-3.4259,-.631;-.1471,3.4345,.5989;1.813,.0089,-.0886;.2952,-2.511,.0422;.2737,2.5187,-.1034;2.5448,-.9132,-.9737;2.6066,.9341,.7382;.4555,.0046,-.034;3.5078,-.1789,-1.9128;3.635,.2024,1.6073;-.3294,-1.1854,-.0747;-.3309,1.19,.0684;-2.4141,-.0036,.0797;-1.7145,-1.1974,-.0574;-1.7131,1.1932,.1653;4.168,-1.1608,-2.8827;4.3644,1.1871,2.5234;-3.9078,-.0171,.1952;1.8155,-1.4424,-1.5889;3.0825,-1.6631,-.3868;1.9246,1.4655,1.4033;3.0997,1.6822,.1111;4.2809,.3359,-1.3356;2.9539,.5877,-2.4639;4.3635,-.3154,.9774;3.1218,-.5615,2.2;-2.2337,-2.1463,-.0902;-2.2343,2.1385,.2408;4.8632,-.641,-3.5478;4.7325,-1.9295,-2.3447;3.4235,-1.6669,-3.5058;4.8891,1.9534,1.9433;3.6671,1.6962,3.1967;5.1053,.6692,3.1386; 0.000000 2.171396 0.000000 2.171716 2.177932 0.000000 6.086522 6.064105 6.910444 0.000000 6.622883 6.708100 5.842703 5.617962 0.000000 5.667607 4.925216 6.281532 2.165444 6.233543 0.000000 5.603159 6.304343 4.960816 6.240961 2.165298 6.969768 0.000000 6.336770 6.378252 6.382690 2.884338 2.880615 4.004040 4.006116 0.000000 5.362508 5.022931 6.006713 1.225644 5.336507 1.228237 5.987822 2.944590 0.000000 5.568483 5.929392 4.938952 5.340034 1.225702 5.984583 1.228375 2.944253 5.031851 0.000000 7.328336 7.026957 7.344515 2.849382 3.846997 3.716487 5.349888 1.472851 2.940360 4.206301 0.000000 7.060346 7.445782 7.142233 3.850315 2.849174 5.348334 3.722174 1.472842 4.206583 2.943106 2.519261 0.000000 5.016829 5.051409 5.055578 2.898607 2.896927 3.538127 3.539464 1.358564 2.521836 2.521636 2.467859 2.467288 0.000000 8.534418 8.138123 8.257441 4.360122 3.825266 5.072193 5.720398 2.497068 4.425081 4.583673 1.532429 3.012985 3.588829 0.000000 7.969043 8.466129 8.359771 3.822474 4.361371 5.715615 5.076169 2.496657 4.578906 4.426065 3.015805 1.532411 3.583625 3.542958 0.000000 4.398520 4.165357 4.748808 2.316814 4.209905 2.313791 4.672354 2.452866 1.469961 3.753078 3.023789 3.711265 1.426190 4.372161 4.524602 0.000000 4.455574 4.725731 4.147120 4.211922 2.317406 4.671222 2.313670 2.452674 3.753625 1.469898 3.711933 3.023761 1.426182 4.531435 4.367144 2.379745 0.000000 2.375590 2.368047 2.369833 4.553384 4.553310 4.152542 4.150806 4.230412 3.691685 3.690504 5.150437 5.149795 2.871848 6.250509 6.242407 2.401347 2.400927 0.000000 3.189436 2.797590 3.614970 3.388685 4.877582 2.770261 4.933739 3.728191 2.403017 4.214814 4.366000 4.883493 2.480804 5.634906 5.774811 1.385280 2.762206 1.390423 0.000000 3.235897 3.598264 2.782291 4.877787 3.391830 4.934055 2.768332 3.728307 4.215391 2.403465 4.885053 4.365265 2.481019 5.784356 5.627028 2.762311 1.385632 1.389623 2.400953 0.000000 9.595165 8.952503 9.323049 4.988131 5.245915 5.388664 7.201267 3.836905 5.037602 6.035641 2.518050 4.465089 4.822455 1.529979 4.722593 5.302153 5.871549 7.310201 6.525976 7.029914 0.000000 8.858439 9.599121 9.249786 5.244678 4.991308 7.197841 5.395190 3.836704 6.032433 5.040532 4.466805 2.518112 4.818518 4.720117 1.529969 5.866079 5.298382 7.303231 7.021372 6.518942 5.897246 0.000000 1.362408 1.353268 1.352306 5.792657 5.819200 5.124256 5.120547 5.727908 4.889591 4.899522 6.618562 6.605910 4.369425 7.711113 7.677035 3.773985 3.777293 1.498292 2.503471 2.506544 8.717887 8.677578 0.000000 6.975418 6.386228 6.928065 2.785667 4.207152 2.966819 5.694053 2.087418 2.472571 4.502705 1.091019 3.418865 2.522098 2.136650 4.028872 2.638068 3.779260 4.769010 3.855702 4.740758 2.699612 5.506561 6.162056 0.000000 7.777049 7.578375 8.054905 2.450804 4.784076 3.709356 6.114571 2.120508 2.944859 5.045576 1.093716 2.870095 3.131638 2.170822 2.786035 3.459344 4.472016 5.760604 4.830880 5.609097 2.767753 4.270394 7.205108 1.760450 0.000000 6.465262 7.122834 6.604256 4.216351 2.779812 5.697374 2.969152 2.088024 4.507780 2.470790 3.419520 1.090889 2.521601 4.025770 2.136005 3.780586 2.635385 4.768077 4.740060 3.852244 5.504579 2.699014 6.138023 4.173870 3.786001 0.000000 7.778157 8.059041 7.593836 4.785407 2.458186 6.111248 3.721580 2.120229 5.045061 2.954983 2.867171 1.093644 3.134820 2.779574 2.171418 4.474011 3.465971 5.765810 5.612232 4.837887 4.264563 2.768407 7.211138 3.781825 3.382224 1.760016 0.000000 9.068696 8.889133 8.854817 4.808523 3.937940 5.871641 5.740286 2.784373 5.088112 4.726599 2.169162 2.731579 4.054323 1.093527 3.015930 5.015920 4.895832 6.851352 6.319012 6.238273 2.155501 3.952695 8.338089 3.050368 2.516430 3.785487 2.302328 0.000000 8.314189 7.836394 7.770869 4.949338 3.141446 5.407384 5.205859 2.697943 4.790723 4.060067 2.154191 3.239411 3.533575 1.094631 4.145755 4.430851 4.191025 5.969441 5.547219 5.390752 2.169484 5.217512 7.383765 2.486554 3.065499 4.096990 2.801733 1.759968 0.000000 8.701918 8.984775 9.030353 3.927480 4.813549 5.729997 5.877973 2.783281 4.716556 5.091837 2.733514 2.169102 4.049409 3.017292 1.093445 4.887447 5.012955 6.843869 6.228243 6.313522 3.956453 2.155863 8.313581 3.787905 2.306112 3.049805 2.517593 2.404406 3.826935 0.000000 7.488481 8.075885 8.146947 3.140166 4.945744 5.202711 5.405298 2.697372 4.055348 4.785912 3.244852 2.153846 3.524248 4.148485 1.094639 4.180215 4.419561 5.954236 5.374965 5.531301 5.223741 2.169394 7.330157 4.103379 2.811825 2.485331 3.065660 3.827423 4.806312 1.759813 0.000000 3.261457 2.539748 3.975665 3.603945 5.930720 2.485907 5.997894 4.584826 2.558453 5.296254 5.013458 5.796892 3.444063 6.336944 6.545232 2.133026 3.844089 2.157064 1.082210 3.389571 7.053464 7.840764 2.723584 4.374603 5.346369 5.706827 6.568358 7.081824 6.326136 6.929266 6.036385 0.000000 3.368884 3.941047 2.490275 5.931064 3.609410 5.997920 2.482752 4.585169 5.296738 2.559875 5.798864 5.013231 3.444415 6.555842 6.329644 3.844068 2.133621 2.155677 3.389287 1.082077 7.850530 7.046841 2.729450 5.707116 6.566199 4.370436 5.355016 6.941318 6.052850 7.077775 6.310011 4.297663 0.000000 10.481859 9.815148 10.062988 6.058130 5.613601 6.451157 7.675165 4.657564 6.103444 6.550690 3.474941 5.093397 5.673755 2.173524 5.366139 6.270765 6.588466 8.156217 7.467205 7.771735 1.093499 6.360120 9.556728 3.710573 3.769316 6.130795 4.679191 2.487431 2.515985 4.564392 6.006331 8.036585 8.511950 0.000000 9.982007 9.422154 9.926975 4.807803 5.998248 5.406571 7.826047 4.167866 5.072019 6.685093 2.774638 4.714126 5.231875 2.179677 4.622530 5.597281 6.418063 7.788462 6.879821 7.589285 1.094988 5.791978 9.206727 3.052456 2.574244 5.784259 4.662702 2.520687 3.084436 3.711828 5.011940 7.325118 8.471650 1.767671 0.000000 9.329367 8.460058 8.994443 4.981185 5.516608 4.928213 7.458051 4.132815 4.804986 6.246406 2.784231 5.044198 4.863821 2.181563 5.448263 5.107776 5.918817 7.049845 6.205798 6.931306 1.094871 6.736668 8.376689 2.512177 3.137653 6.013212 4.939981 3.075078 2.527732 4.775945 5.819726 6.625733 7.780044 1.768284 1.769348 0.000000 9.470836 10.121879 9.638877 5.996173 4.816019 7.821643 5.418873 4.167947 6.681919 5.080366 4.714025 2.775045 5.231059 4.617772 2.179752 6.415378 5.598758 7.787091 7.585358 6.879524 5.788638 1.094989 9.182831 5.783995 4.666045 3.052473 2.575372 3.706420 5.003374 2.521239 3.084432 8.466207 7.326316 6.073242 5.786862 6.704291 0.000000 8.388522 9.347403 8.842550 5.520258 4.980120 7.458244 4.931358 4.132510 6.246627 4.804389 5.045899 2.783865 4.859342 5.445016 2.181412 5.914196 5.101612 7.041694 6.922689 6.195853 6.735941 1.094881 8.326075 6.015072 4.946538 2.511113 3.137429 4.771733 5.812082 3.075216 2.527456 7.770969 6.615064 7.237575 6.707293 7.502947 1.769327 0.000000 9.612103 10.387129 10.157549 5.609313 6.061591 7.670079 6.456426 4.657297 6.545104 6.105422 5.096272 3.475050 5.668183 5.365444 2.173622 6.580391 6.265008 8.145644 7.759471 7.456977 6.362697 1.093502 9.506424 6.134426 4.686135 3.709798 3.770281 4.561762 6.001997 2.488095 2.515968 8.497883 8.026616 6.817921 6.079362 7.241185 1.767686 1.768277 0.000000 C13H16F3N3O4 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 0 319.1520095999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;3;8;9;10;4;5;6;7;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nF0F0F0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.5381,.1476,-1.2707;4.5867,-1.1572,.4642;4.5937,1.0052,.7238;-1.0099,-2.3399,-1.5486;-1.0328,2.3371,1.5637;.3005,-3.4754,-.2515;.3107,3.4725,.3011;-1.6681,.0022,.0008;-.1366,-2.4154,-.6921;-.1406,2.4122,.7267;-2.439,-1.1078,.5865;-2.4237,1.1139,-.6012;-.3096,-.0002,.0126;-3.4495,-.6273,1.6336;-3.4056,.6359,-1.6763;.4767,-1.1686,-.2124;.4765,1.1653,.2526;2.5621,-.0049,.0392;1.8611,-1.1881,-.1653;1.8618,1.1807,.2265;-4.1528,-1.8173,2.2894;-4.0929,1.8273,-2.3465;4.0598,-.002,-.0038;-1.7388,-1.7823,1.0815;-2.9447,-1.6795,-.1969;-1.7119,1.7906,-1.0759;-2.9496,1.6827,.1707;-4.1953,.0239,1.1694;-2.926,-.0307,2.3873;-4.1622,-.0183,-1.2344;-2.8613,.0428,-2.418;2.3814,-2.1189,-.3495;2.3826,2.1095,.4188;-4.8816,-1.4772,3.0303;-4.6875,-2.4192,1.5472;-3.4379,-2.4716,2.7988;-4.6481,2.4259,-1.6168;-3.3653,2.4843,-2.834;-4.801,1.4891,-3.108; 0.3595122 0.1653109 0.1379562 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= 620 620 620 620 620 MxSgAt= 39 MxSgA2= 39. 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= 602 RedAO= T EigKep= 2.49D-06 NBF= 602 NBsUse= 598 1.00D-06 EigRej= 5.81D-07 NBFU= 598 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= 620 620 620 620 620 MxSgAt= 39 MxSgA2= 39. 1 -1.08610820e+00 -2.86774316e-04 7.89122355e-02 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 9 9 9 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.007186543 -0.000183608 0.016776923 -0.006617293 -0.013213798 -0.006896650 -0.006598668 0.013347014 -0.006443693 0.021963271 -0.002129383 0.019312870 0.020032825 0.003251067 -0.020577082 -0.009028555 -0.023485860 -0.015946737 -0.008117012 0.022790160 0.017115622 0.000268026 -0.000157279 -0.000050048 -0.006339910 0.015237763 -0.002568177 -0.005517463 -0.015435941 0.002684412 0.001385332 -0.006374833 -0.002833031 0.001273718 0.006340491 0.002482929 0.000690094 0.000065368 0.000039687 0.001524628 0.002873463 -0.000874992 0.001843970 -0.003089582 0.000701753 -0.004559884 0.003312521 -0.003287620 -0.004221644 -0.003510215 0.003397341 0.001440485 -0.000054859 -0.000606457 -0.003425900 -0.005364257 0.000631947 -0.003233088 0.005213008 -0.000199362 0.001729814 -0.001443104 -0.002334793 0.002122297 0.001698452 0.002335136 0.014576920 0.000324812 -0.002516902 -0.000730442 -0.000471591 0.000838028 -0.000705079 -0.000907560 0.001689819 -0.001284398 0.000475813 -0.000787055 -0.000874423 0.000935428 -0.001558907 0.000432074 0.000356202 0.001007542 -0.001258716 0.001189163 0.000009071 0.000257638 -0.000428233 -0.001109098 -0.001243533 -0.001194572 0.000176895 0.000126860 -0.000331097 -0.000456666 -0.000016786 0.000310368 -0.000153974 0.001328575 0.001374194 -0.001338828 0.001079654 -0.001635980 0.001419514 -0.001770317 -0.000971533 -0.000992531 0.000906253 0.001535328 -0.001457878 -0.001687506 0.001064730 0.001159952 0.001434725 -0.001312060 0.001211041 0.023485860 0.006833339 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1269.92410690792 -1269.92411254724 -0.000005639321 -1269.92411256170 -0.000000014464 -1269.92411258971 -0.000000028008 -1269.92411260812 -0.000000018409 -1269.92411261005 -0.000000001930 -1269.92411261025 -0.000000000202 -1269.92411261029 -0.000000000044 -1269.92411261008 0.000000000216 -1269.92411261 9 1.265330796656e+03 -7.213926829946e+03 2.560090905382e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323827724 LenY= 11323436474 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) PT53723.800S 2023-02-24T23:42:03.000 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 F F F O O O O N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.067275 -0.119377 -0.118105 -0.009004 -0.005283 -0.001655 0.002394 0.770541 -0.204006 -0.212142 -0.720504 -0.684536 0.142783 0.084881 0.083451 -0.044669 -0.026320 -1.064955 -0.246718 -0.305316 -0.689980 -0.692597 1.391740 0.200864 0.197365 0.203422 0.195521 0.157502 0.163243 0.156837 0.164006 0.202380 0.200243 0.153398 0.147212 0.146975 0.147089 0.147214 0.153382 -0.00000 -24.72812 -24.72753 -24.72246 -19.18333 -19.18316 -19.18243 -19.18224 -14.57668 -14.57654 -14.36026 -10.44666 -10.27939 -10.26032 -10.26004 -10.23051 -10.23022 -10.22605 -10.20843 -10.20837 -10.16773 -10.16768 -10.15649 -10.15647 -1.33161 -1.25995 -1.25969 -1.24627 -1.23992 -1.08474 -1.08442 -0.98539 -0.91666 -0.85807 -0.83705 -0.79323 -0.78525 -0.74628 -0.73000 -0.72975 -0.70409 -0.67442 -0.64049 -0.62565 -0.61526 -0.61026 -0.60133 -0.59904 -0.58789 -0.57079 -0.56788 -0.55130 -0.54862 -0.54714 -0.54171 -0.53248 -0.50970 -0.49823 -0.49114 -0.48687 -0.48078 -0.46305 -0.45575 -0.45214 -0.44730 -0.43469 -0.43003 -0.42402 -0.41835 -0.41405 -0.40995 -0.39056 -0.38664 -0.36965 -0.36783 -0.35330 -0.35273 -0.34865 -0.34325 -0.34133 -0.34019 -0.33981 -0.33553 -0.32994 -0.32814 -0.31043 -0.29905 -0.23503 -0.11631 -0.10953 -0.04961 -0.04164 0.00308 0.01302 0.01980 0.02317 0.02594 0.03577 0.03925 0.04015 0.04258 0.05483 0.05608 0.05854 0.06317 0.06927 0.07129 0.07541 0.08249 0.08450 0.08666 0.08703 0.09187 0.09414 0.10054 0.10513 0.10861 0.11365 0.11432 0.11767 0.12295 0.12476 0.12648 0.12764 0.13147 0.14261 0.14346 0.14834 0.15005 0.15613 0.15864 0.15953 0.16135 0.16550 0.16654 0.17252 0.17347 0.18335 0.18506 0.18627 0.19058 0.19273 0.19657 0.19810 0.19918 0.20323 0.20671 0.21166 0.21419 0.21677 0.21699 0.22227 0.22417 0.22516 0.22719 0.23203 0.23549 0.24204 0.24512 0.24658 0.24871 0.25330 0.25616 0.25796 0.26027 0.26337 0.26963 0.27403 0.27591 0.27894 0.28098 0.28243 0.28792 0.29110 0.29746 0.30195 0.30439 0.30682 0.30960 0.32104 0.32184 0.32269 0.32978 0.33554 0.33752 0.34197 0.34362 0.34733 0.35129 0.35338 0.35730 0.35886 0.36293 0.36994 0.37265 0.37642 0.38052 0.38346 0.39025 0.39506 0.40023 0.40525 0.40721 0.40986 0.41628 0.41913 0.42989 0.43531 0.43691 0.44139 0.44725 0.44943 0.45025 0.45898 0.45993 0.46189 0.47411 0.48069 0.48293 0.48505 0.49502 0.49599 0.50350 0.51280 0.51708 0.52221 0.52916 0.55539 0.56167 0.56535 0.57684 0.58539 0.59015 0.59888 0.60993 0.62224 0.62599 0.63097 0.63575 0.64268 0.64483 0.64754 0.65413 0.66716 0.67158 0.67709 0.68022 0.68130 0.68876 0.69349 0.69968 0.70352 0.71656 0.72185 0.72676 0.72886 0.73232 0.73380 0.74863 0.75232 0.75558 0.75885 0.77238 0.77824 0.78287 0.78477 0.79149 0.79287 0.81016 0.81364 0.83526 0.86131 0.86408 0.87474 0.88154 0.89679 0.90357 0.90719 0.91011 0.93054 0.93732 0.95011 0.95126 0.96225 0.97749 0.98191 0.99133 0.99330 0.99907 1.01314 1.02388 1.02665 1.03747 1.06012 1.06564 1.07030 1.07834 1.08828 1.09569 1.10313 1.12076 1.14316 1.15638 1.16842 1.17507 1.18878 1.19488 1.19802 1.20533 1.21675 1.21786 1.23470 1.24056 1.24456 1.25612 1.26548 1.29045 1.29903 1.31978 1.32673 1.34913 1.35730 1.36233 1.37157 1.37452 1.38912 1.40756 1.41829 1.42170 1.42978 1.43415 1.44250 1.44560 1.44853 1.46523 1.46655 1.47797 1.48420 1.49662 1.50260 1.50544 1.51367 1.51890 1.53224 1.53975 1.55502 1.56178 1.56475 1.56996 1.57322 1.58461 1.58767 1.59009 1.61042 1.61752 1.62463 1.62850 1.63354 1.63435 1.64089 1.64711 1.65861 1.66699 1.67844 1.68016 1.69045 1.70466 1.72529 1.72743 1.73874 1.74464 1.74900 1.75288 1.77722 1.78238 1.78974 1.79471 1.79903 1.81396 1.81464 1.81982 1.83004 1.83541 1.84066 1.85983 1.86864 1.88301 1.89354 1.89924 1.90540 1.93764 1.94435 1.94927 1.96810 1.98848 1.99600 2.00042 2.02781 2.04767 2.05395 2.07063 2.08235 2.11574 2.12301 2.12999 2.13873 2.14140 2.14323 2.15305 2.16608 2.17185 2.18716 2.20813 2.21283 2.22675 2.22863 2.23752 2.24235 2.28156 2.30839 2.32002 2.33128 2.33548 2.35788 2.37568 2.37770 2.38606 2.39246 2.42850 2.43071 2.44284 2.45957 2.46429 2.49555 2.50280 2.53045 2.53878 2.53983 2.54693 2.56116 2.57113 2.58240 2.59046 2.59146 2.60997 2.62462 2.64011 2.65512 2.65889 2.65997 2.67504 2.68109 2.69393 2.70444 2.71560 2.72613 2.72707 2.74607 2.75372 2.75574 2.77265 2.78957 2.79475 2.80351 2.80755 2.81469 2.82666 2.82874 2.83570 2.84794 2.85896 2.86661 2.87339 2.88368 2.89486 2.90754 2.92199 2.92570 2.93754 2.97099 2.98077 2.99407 2.99885 3.02674 3.03912 3.05799 3.09111 3.09691 3.12862 3.15205 3.15278 3.18717 3.18901 3.23137 3.26574 3.29432 3.31373 3.33634 3.35361 3.36270 3.39068 3.40696 3.43652 3.46376 3.53702 3.53893 3.55317 3.55720 3.60074 3.61451 3.68976 3.70636 3.72738 3.73861 3.74590 3.75375 3.75617 3.76467 3.77058 3.77699 3.78785 3.79734 3.81114 3.81885 3.82096 3.82100 3.83817 3.86033 3.86952 3.90419 3.91125 3.91641 3.92577 3.94898 3.96563 4.09134 4.10922 4.11954 4.13274 4.15335 4.15913 4.17387 4.19232 4.29331 4.29894 4.52242 4.52382 4.65064 4.71864 4.72834 4.80910 4.86743 4.90132 4.92349 5.04280 5.05967 5.07014 5.09081 5.09283 5.10674 5.11141 5.20688 5.21407 5.68287 5.71591 6.23113 6.23810 6.32137 6.34078 6.36154 6.37748 6.38563 6.40178 6.46410 6.72088 6.72937 23.48069 23.59784 23.86489 23.87242 23.88521 23.92171 23.93553 23.95142 23.96904 23.98937 23.99060 24.05325 24.13446 35.37050 35.40143 35.62431 49.87608 49.87763 49.96843 49.97106 66.74547 66.75472 66.80774 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 F F F O O O O N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.082586 -0.118505 -0.126150 -0.012420 -0.012776 -0.020495 -0.019112 0.767935 -0.184052 -0.184754 -0.770769 -0.778413 0.167044 0.063511 0.067524 0.042155 -0.026932 -0.871205 -0.227231 -0.375372 -0.693281 -0.695967 1.276651 0.209541 0.212634 0.211278 0.212237 0.159643 0.165329 0.159686 0.165537 0.207535 0.205093 0.155194 0.149554 0.148583 0.149597 0.148554 0.155205 -0.00000 -1.43831437e+00 -4.74895873e-03 3.16159277e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.6558 -0.0121 0.0804 3.6567 -133.5583 -161.5835 -138.0979 -0.0063 0.6432 -8.6634 10.8549 -17.1703 6.3154 -0.0063 0.6432 -8.6634 -51.4397 0.4047 1.0749 34.0283 -0.3212 1.9551 18.3831 -0.4919 -2.0873 20.2571 -6501.0142 -2941.6169 -1199.1639 -0.0782 7.3398 1.3664 -35.8944 5.8454 10.0580 -1448.8954 -1251.4845 -643.5699 8.5622 -5.8627 -1.5788 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1269.9241126 6.078E-9 9.454E-6 8.1125986,-14.8042002,6.6916016,0.0313445,0.3913187,1.3242054 C01 [X(C13H16F3N3O4)] 1.4350123 0.0086762 -0.1021514 0.000006662 0.000000825 -0.000008214 0.000005755 0.000010782 0.000005763 0.000006561 -0.000004483 0.000008190 0.000021484 -0.000009751 0.000010687 0.000003168 0.000005903 0.000000721 -0.000010956 -0.000020157 -0.000020782 0.000006346 -0.000009168 0.000002815 -0.000006091 -0.000005902 0.000002992 -0.000021400 0.000049123 -0.000008132 -0.000002770 0.000013744 0.000016206 -0.000000989 0.000007860 -0.000002727 0.000007158 -0.000004949 0.000002461 -0.000008566 0.000009140 -0.000004860 -0.000000560 0.000000325 0.000000889 -0.000000079 -0.000003199 -0.000002845 0.000013381 -0.000028616 0.000004926 -0.000015153 -0.000008558 0.000000750 0.000018544 -0.000014854 -0.000001454 -0.000009881 0.000023711 0.000000830 0.000013694 -0.000000401 0.000002733 -0.000002708 0.000005692 -0.000001492 0.000000724 -0.000006671 0.000000016 -0.000030176 -0.000001012 0.000002650 0.000002349 0.000002596 -0.000002513 -0.000002049 -0.000001237 -0.000003950 -0.000002021 -0.000002901 0.000001577 -0.000000394 -0.000001721 0.000001675 -0.000000146 0.000002813 -0.000000649 -0.000000733 0.000005497 0.000000544 0.000002211 -0.000003782 -0.000001861 0.000001525 -0.000005981 -0.000001665 0.000000454 -0.000004073 -0.000005673 0.000002085 0.000005297 0.000007779 -0.000001342 0.000005946 -0.000004357 -0.000000903 0.000003469 -0.000005393 -0.000001449 0.000005385 -0.000005028 0.000001862 -0.000005085 0.000003088 0.000001991 -0.000007688 0.000003367 0.000002411 -0.000007921 0.000000936 319.1520095999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;3;8;9;10;4;5;6;7;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nF0F0F0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.3231,-.1958,1.4805;-4.467,-1.0176,-.5243;-4.4672,1.1398,-.2259;1.2095,-2.6522,.8461;1.1238,2.6618,-.9747;-.1721,-3.4259,-.631;-.1471,3.4345,.5989;1.813,.0089,-.0886;.2952,-2.511,.0422;.2737,2.5187,-.1034;2.5448,-.9132,-.9737;2.6066,.9341,.7382;.4555,.0046,-.034;3.5078,-.1789,-1.9128;3.635,.2024,1.6073;-.3294,-1.1854,-.0747;-.3309,1.19,.0684;-2.4141,-.0036,.0797;-1.7145,-1.1974,-.0574;-1.7131,1.1932,.1653;4.168,-1.1608,-2.8827;4.3644,1.1871,2.5234;-3.9078,-.0171,.1952;1.8155,-1.4424,-1.5889;3.0825,-1.6631,-.3868;1.9246,1.4655,1.4033;3.0997,1.6822,.1111;4.2809,.3359,-1.3356;2.9539,.5877,-2.4639;4.3635,-.3154,.9774;3.1218,-.5615,2.2;-2.2337,-2.1463,-.0902;-2.2343,2.1385,.2408;4.8632,-.641,-3.5478;4.7325,-1.9295,-2.3447;3.4235,-1.6669,-3.5058;4.8891,1.9534,1.9433;3.6671,1.6962,3.1967;5.1053,.6692,3.1386; Gaussian 16 GINC-GANDULLAS APULGAR Optimization trifluralin CONF6 octanol EM64L-G16RevC.01 111 C1[X(C13H16F3N3O4)] 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 0 319.1520095999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;3;8;9;10;4;5;6;7;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nF0F0F0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.3231,-.1958,1.4805;-4.467,-1.0176,-.5243;-4.4672,1.1398,-.2259;1.2095,-2.6522,.8461;1.1238,2.6618,-.9747;-.1721,-3.4259,-.631;-.1471,3.4345,.5989;1.813,.0089,-.0886;.2952,-2.511,.0422;.2737,2.5187,-.1034;2.5448,-.9132,-.9737;2.6066,.9341,.7382;.4555,.0046,-.034;3.5078,-.1789,-1.9128;3.635,.2024,1.6073;-.3294,-1.1854,-.0747;-.3309,1.19,.0684;-2.4141,-.0036,.0797;-1.7145,-1.1974,-.0574;-1.7131,1.1932,.1653;4.168,-1.1608,-2.8827;4.3644,1.1871,2.5234;-3.9078,-.0171,.1952;1.8155,-1.4424,-1.5889;3.0825,-1.6631,-.3868;1.9246,1.4655,1.4033;3.0997,1.6822,.1111;4.2809,.3359,-1.3356;2.9539,.5877,-2.4639;4.3635,-.3154,.9774;3.1218,-.5615,2.2;-2.2337,-2.1463,-.0902;-2.2343,2.1385,.2408;4.8632,-.641,-3.5478;4.7325,-1.9295,-2.3447;3.4235,-1.6669,-3.5058;4.8891,1.9534,1.9433;3.6671,1.6962,3.1967;5.1053,.6692,3.1386; Optimization trifluralin CONF6 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 19 19 19 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6.7500000 6.7500000 6.7500000 5.6000000 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 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/3_herbicides/trifluralin/gaussian/octanol/CONF6/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 4 5 6 7 8 8 8 9 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 16 17 18 18 18 19 20 21 21 21 22 22 22 23 23 23 9 10 9 10 11 12 13 16 17 14 24 25 15 26 27 16 17 21 28 29 22 30 31 19 20 19 20 23 32 33 34 35 36 37 38 39 1.3624 1.3533 1.3523 1.2256 1.2257 1.2282 1.2284 1.4729 1.4728 1.3586 1.47 1.4699 1.5324 1.091 1.0937 1.5324 1.0909 1.0936 1.4262 1.4262 1.53 1.0935 1.0946 1.53 1.0934 1.0946 1.3853 1.3856 1.3904 1.3896 1.4983 1.0822 1.0821 1.0935 1.095 1.0949 1.095 1.0949 1.0935 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 11 11 12 4 4 6 5 5 7 8 8 8 14 14 24 8 8 8 15 15 26 8 8 16 11 11 11 21 21 28 12 12 12 22 22 30 9 9 13 10 10 13 19 19 20 16 16 18 17 17 18 14 14 14 34 34 35 15 15 15 37 37 38 1 1 1 2 2 3 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 12 13 13 6 16 16 7 17 17 14 24 25 24 25 25 15 26 27 26 27 27 16 17 17 21 28 29 28 29 29 22 30 31 30 31 31 13 19 19 13 20 20 20 23 23 18 32 32 18 33 33 34 35 36 35 36 36 37 38 39 38 39 39 2 3 18 3 18 18 117.5715 121.2374 121.1909 123.8803 118.2342 117.8034 123.8486 118.2844 117.7885 112.3662 108.0858 110.5525 107.8796 110.3903 107.3742 112.3396 108.1415 110.5351 107.8385 110.4431 107.3502 123.4646 123.4485 113.0868 110.6203 110.2703 109.0314 109.3653 110.401 107.0882 110.6259 110.2716 109.0053 109.3991 110.3941 107.0798 121.0854 114.59 123.8568 121.0744 114.6056 123.8492 119.4551 120.0945 120.3943 119.7953 119.1313 120.9664 119.7926 119.1676 120.9133 110.7894 111.1907 111.3487 107.7463 107.8092 107.7968 111.1973 111.3366 110.7977 107.7942 107.7474 107.8076 106.1792 106.2558 112.1974 107.2166 112.1881 112.3738 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 12 12 12 13 13 13 11 11 11 13 13 13 11 11 12 12 4 4 6 6 5 5 7 7 8 8 8 24 24 24 25 25 25 8 8 8 26 26 26 27 27 27 8 8 17 17 8 8 16 16 11 11 11 28 28 28 29 29 29 12 12 12 30 30 30 31 31 31 9 9 13 13 10 10 13 13 20 20 23 23 19 19 23 23 19 19 19 20 20 20 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 23 23 23 23 23 23 14 24 25 14 24 25 15 26 27 15 26 27 16 17 16 17 13 19 13 19 13 20 13 20 21 28 29 21 28 29 21 28 29 22 30 31 22 30 31 22 30 31 9 19 9 19 10 20 10 20 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 18 32 18 32 18 33 18 33 16 32 16 32 17 33 17 33 1 2 3 1 2 3 -54.8629 -173.7855 68.9611 125.2818 6.3592 -110.8943 -55.2466 -174.1387 68.6137 124.6088 5.7168 -111.5308 39.2897 -140.6414 -140.5604 39.5084 40.0724 -132.372 -143.0933 44.4622 39.6161 -132.8038 -143.4787 44.1015 -175.7906 63.1019 -54.2046 -56.7472 -177.8547 64.8389 60.2952 -60.8123 -178.1187 -175.8175 63.0281 -54.2535 -56.7478 -177.9023 64.8162 60.271 -60.8835 -178.165 10.1629 -178.1151 -169.8995 1.8224 10.3382 -177.965 -169.5994 2.0975 -179.4521 -59.6596 60.5716 -57.8098 61.9827 -177.7861 59.7729 179.5655 -60.2034 -59.6872 60.537 -179.491 61.9826 -177.7931 -57.8212 179.5714 -60.2044 59.7676 168.5407 -7.7346 -3.666 -179.9414 168.0567 -7.892 -4.1245 179.9268 1.5545 177.7601 -175.7319 0.4737 2.1635 178.04 179.4417 -4.6818 86.0111 -33.4237 -154.3252 -91.2497 149.3155 28.414 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00078 0.00188 0.00207 0.00276 0.00299 0.00396 0.00530 0.00815 0.00902 0.01085 0.01333 0.01622 0.01646 0.01753 0.01858 0.02439 0.02578 0.03016 0.03229 0.03673 0.03742 0.03860 0.03865 0.04358 0.04470 0.04498 0.04517 0.04543 0.04550 0.04795 0.05384 0.05551 0.06913 0.06959 0.08351 0.08632 0.10306 0.10470 0.11341 0.11448 0.11602 0.12074 0.12078 0.12089 0.12267 0.12632 0.13566 0.13883 0.13896 0.14076 0.15868 0.15910 0.17298 0.17363 0.18502 0.18900 0.19198 0.19356 0.19794 0.21387 0.22484 0.22962 0.23044 0.23311 0.23833 0.24298 0.24343 0.24791 0.25677 0.26337 0.26854 0.27240 0.28381 0.30135 0.30684 0.30883 0.31674 0.32450 0.32664 0.32674 0.32892 0.32910 0.33077 0.33093 0.33284 0.33469 0.33632 0.33740 0.34057 0.34069 0.34191 0.34211 0.35825 0.36319 0.36426 0.37008 0.38132 0.39211 0.40027 0.41340 0.43294 0.46593 0.46900 0.50059 0.51247 0.54106 0.54243 0.62288 0.74975 0.75345 0.78948 Angle between quadratic step and forces= 77.11 degrees. 1 2 0.00031589 0.00000006 0.00000005 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 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 2.57458 2.55731 2.55549 2.31613 2.31624 2.32103 2.32129 2.78329 2.78327 2.56731 2.77782 2.77770 2.89587 2.06173 2.06682 2.89584 2.06148 2.06669 2.69511 2.69509 2.89124 2.06647 2.06855 2.89122 2.06631 2.06857 2.61780 2.61846 2.62752 2.62601 2.83136 2.04508 2.04483 2.06641 2.06923 2.06901 2.06923 2.06903 2.06642 2.05201 2.11599 2.11518 2.16212 2.06358 2.05606 2.16157 2.06445 2.05580 1.96116 1.88645 1.92950 1.88285 1.92667 1.87403 1.96070 1.88742 1.92920 1.88214 1.92760 1.87361 2.15486 2.15458 1.97374 1.93069 1.92458 1.90296 1.90878 1.92686 1.86904 1.93079 1.92460 1.90250 1.90937 1.92674 1.86890 2.11334 1.99997 2.16171 2.11315 2.00025 2.16158 2.08488 2.09605 2.10128 2.09082 2.07923 2.11126 2.09078 2.07987 2.11034 1.93364 1.94064 1.94340 1.88053 1.88163 1.88141 1.94076 1.94319 1.93378 1.88136 1.88055 1.88160 1.85318 1.85451 1.95821 1.87128 1.95805 1.96129 -0.95754 -3.03313 1.20360 2.18658 0.11099 -1.93547 -0.96424 -3.03929 1.19754 2.17483 0.09978 -1.94658 0.68573 -2.45466 -2.45324 0.68955 0.69940 -2.31033 -2.49745 0.77601 0.69143 -2.31786 -2.50418 0.76972 -3.06813 1.10134 -0.94605 -0.99043 -3.10415 1.13165 1.05235 -1.06137 -3.10876 -3.06859 1.10005 -0.94690 -0.99044 -3.10498 1.13126 1.05193 -1.06262 -3.10957 0.17738 -3.10869 -2.96531 0.03181 0.18044 -3.10607 -2.96007 0.03661 -3.13203 -1.04126 1.05717 -1.00897 1.08180 -3.10295 1.04323 3.13401 -1.05075 -1.04174 1.05657 -3.13271 1.08180 -3.10308 -1.00917 3.13411 -1.05076 1.04314 2.94159 -0.13499 -0.06398 -3.14057 2.93314 -0.13774 -0.07199 3.14032 0.02713 3.10250 -3.06710 0.00827 0.03776 3.10738 3.13185 -0.08171 1.50118 -0.58335 -2.69348 -1.59261 2.60605 0.49592 -0.00001 -0.00001 -0.00001 0.00003 0.00001 0.00003 -0.00001 -0.00000 -0.00000 0.00000 -0.00002 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 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -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 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00004 -0.00002 0.00005 0.00000 0.00006 -0.00003 -0.00001 0.00001 0.00000 -0.00014 0.00005 -0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00000 0.00002 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00004 -0.00006 -0.00006 0.00003 0.00005 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00003 0.00002 -0.00005 0.00005 0.00001 0.00002 -0.00002 0.00000 0.00002 0.00004 -0.00003 -0.00002 0.00002 -0.00003 0.00003 -0.00004 -0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00003 -0.00001 -0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00000 0.00004 0.00003 -0.00006 -0.00001 -0.00001 0.00003 0.00000 0.00003 -0.00003 0.00003 -0.00005 0.00002 -0.00002 -0.00001 0.00003 0.00001 -0.00001 0.00002 -0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00003 0.00001 -0.00002 0.00002 0.00000 -0.00003 -0.00002 -0.00004 -0.00001 -0.00018 -0.00020 -0.00017 0.00020 0.00018 0.00020 0.00035 0.00034 0.00036 0.00003 -0.00002 -0.00014 -0.00019 -0.00022 -0.00029 -0.00022 -0.00029 0.00045 0.00038 0.00044 0.00037 -0.00027 -0.00028 -0.00027 -0.00022 -0.00023 -0.00022 -0.00026 -0.00027 -0.00026 0.00017 0.00018 0.00016 0.00015 0.00016 0.00014 0.00016 0.00017 0.00015 -0.00001 0.00007 0.00003 0.00012 -0.00006 0.00000 -0.00011 -0.00004 -0.00021 -0.00021 -0.00021 -0.00018 -0.00018 -0.00018 -0.00020 -0.00020 -0.00020 0.00006 0.00007 0.00006 0.00006 0.00007 0.00006 0.00005 0.00006 0.00005 -0.00003 -0.00004 -0.00011 -0.00012 0.00002 0.00000 -0.00004 -0.00006 0.00002 0.00003 0.00006 0.00007 0.00005 0.00007 0.00001 0.00003 0.00023 0.00021 0.00020 0.00027 0.00025 0.00024 -0.00003 -0.00004 -0.00002 0.00005 0.00000 0.00006 -0.00003 -0.00001 0.00001 0.00000 -0.00014 0.00005 -0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00000 0.00002 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00004 -0.00006 -0.00006 0.00003 0.00005 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00003 0.00002 -0.00005 0.00005 0.00001 0.00002 -0.00002 0.00000 0.00002 0.00004 -0.00003 -0.00002 0.00002 -0.00003 0.00003 -0.00004 -0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00003 -0.00001 -0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00000 0.00004 0.00003 -0.00006 -0.00001 -0.00001 0.00003 0.00000 0.00003 -0.00003 0.00003 -0.00005 0.00002 -0.00002 -0.00001 0.00003 0.00001 -0.00001 0.00002 -0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00003 0.00001 -0.00002 0.00002 0.00000 -0.00003 -0.00002 -0.00004 -0.00001 -0.00018 -0.00020 -0.00017 0.00020 0.00018 0.00020 0.00035 0.00034 0.00036 0.00003 -0.00002 -0.00014 -0.00019 -0.00022 -0.00029 -0.00022 -0.00029 0.00045 0.00038 0.00044 0.00037 -0.00027 -0.00028 -0.00027 -0.00022 -0.00023 -0.00022 -0.00026 -0.00027 -0.00026 0.00017 0.00018 0.00016 0.00015 0.00016 0.00014 0.00016 0.00017 0.00015 -0.00001 0.00007 0.00003 0.00012 -0.00006 0.00000 -0.00011 -0.00004 -0.00021 -0.00021 -0.00021 -0.00018 -0.00018 -0.00018 -0.00020 -0.00020 -0.00020 0.00006 0.00007 0.00006 0.00006 0.00007 0.00006 0.00005 0.00006 0.00005 -0.00003 -0.00004 -0.00011 -0.00012 0.00002 0.00000 -0.00004 -0.00006 0.00002 0.00003 0.00006 0.00007 0.00005 0.00007 0.00001 0.00003 0.00023 0.00021 0.00020 0.00027 0.00025 0.00024 2.57454 2.55726 2.55547 2.31619 2.31625 2.32109 2.32126 2.78327 2.78328 2.56732 2.77769 2.77776 2.89587 2.06172 2.06683 2.89583 2.06149 2.06669 2.69512 2.69508 2.89124 2.06646 2.06856 2.89123 2.06632 2.06857 2.61784 2.61841 2.62746 2.62604 2.83142 2.04509 2.04484 2.06642 2.06923 2.06901 2.06923 2.06903 2.06642 2.05196 2.11602 2.11520 2.16206 2.06362 2.05607 2.16159 2.06443 2.05580 1.96118 1.88649 1.92948 1.88284 1.92669 1.87400 1.96073 1.88739 1.92920 1.88215 1.92758 1.87362 2.15486 2.15457 1.97375 1.93068 1.92461 1.90295 1.90878 1.92687 1.86903 1.93077 1.92461 1.90252 1.90936 1.92673 1.86890 2.11338 2.00000 2.16165 2.11314 2.00023 2.16160 2.08489 2.09607 2.10124 2.09085 2.07918 2.11128 2.09076 2.07986 2.11037 1.93365 1.94064 1.94342 1.88053 1.88161 1.88140 1.94077 1.94319 1.93379 1.88136 1.88054 1.88159 1.85320 1.85452 1.95819 1.87130 1.95805 1.96127 -0.95756 -3.03317 1.20359 2.18639 0.11079 -1.93564 -0.96404 -3.03911 1.19773 2.17519 0.10012 -1.94622 0.68576 -2.45468 -2.45338 0.68936 0.69918 -2.31062 -2.49767 0.77572 0.69188 -2.31748 -2.50374 0.77009 -3.06839 1.10106 -0.94631 -0.99065 -3.10438 1.13143 1.05209 -1.06164 -3.10902 -3.06843 1.10022 -0.94674 -0.99029 -3.10482 1.13140 1.05208 -1.06245 -3.10942 0.17736 -3.10862 -2.96527 0.03193 0.18037 -3.10607 -2.96018 0.03656 -3.13224 -1.04146 1.05697 -1.00915 1.08162 -3.10313 1.04304 3.13381 -1.05095 -1.04168 1.05664 -3.13265 1.08186 -3.10301 -1.00911 3.13416 -1.05071 1.04319 2.94156 -0.13503 -0.06409 -3.14069 2.93316 -0.13774 -0.07203 3.14025 0.02715 3.10253 -3.06704 0.00833 0.03781 3.10746 3.13186 -0.08168 1.50140 -0.58315 -2.69328 -1.59234 2.60630 0.49616 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000004 0.001367 0.000316 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.254007e-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 1 2 3 4 5 6 7 8 8 8 9 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 16 17 18 18 18 19 20 21 21 21 22 22 22 23 23 23 9 10 9 10 11 12 13 16 17 14 24 25 15 26 27 16 17 21 28 29 22 30 31 19 20 19 20 23 32 33 34 35 36 37 38 39 1.3624 1.3533 1.3523 1.2256 1.2257 1.2282 1.2284 1.4729 1.4728 1.3586 1.47 1.4699 1.5324 1.091 1.0937 1.5324 1.0909 1.0936 1.4262 1.4262 1.53 1.0935 1.0946 1.53 1.0934 1.0946 1.3853 1.3856 1.3904 1.3896 1.4983 1.0822 1.0821 1.0935 1.095 1.0949 1.095 1.0949 1.0935 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 12 4 4 6 5 5 7 8 8 8 14 14 24 8 8 8 15 15 26 8 8 16 11 11 11 21 21 28 12 12 12 22 22 30 9 9 13 10 10 13 19 19 20 16 16 18 17 17 18 14 14 14 34 34 35 15 15 15 37 37 38 1 1 1 2 2 3 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 12 13 13 6 16 16 7 17 17 14 24 25 24 25 25 15 26 27 26 27 27 16 17 17 21 28 29 28 29 29 22 30 31 30 31 31 13 19 19 13 20 20 20 23 23 18 32 32 18 33 33 34 35 36 35 36 36 37 38 39 38 39 39 2 3 18 3 18 18 117.5715 121.2374 121.1909 123.8803 118.2342 117.8034 123.8486 118.2844 117.7885 112.3662 108.0858 110.5525 107.8796 110.3903 107.3742 112.3396 108.1415 110.5351 107.8385 110.4431 107.3502 123.4646 123.4485 113.0868 110.6203 110.2703 109.0314 109.3653 110.401 107.0882 110.6259 110.2716 109.0053 109.3991 110.3941 107.0798 121.0854 114.59 123.8568 121.0744 114.6056 123.8492 119.4551 120.0945 120.3943 119.7953 119.1313 120.9664 119.7926 119.1676 120.9133 110.7894 111.1907 111.3487 107.7463 107.8092 107.7968 111.1973 111.3366 110.7977 107.7942 107.7474 107.8076 106.1792 106.2558 112.1974 107.2166 112.1881 112.3738 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 13 13 13 11 11 11 13 13 13 11 11 12 12 4 4 6 6 5 5 7 7 8 8 8 24 24 24 25 25 25 8 8 8 26 26 26 27 27 27 8 8 17 17 8 8 16 16 11 11 11 28 28 28 29 29 29 12 12 12 30 30 30 31 31 31 9 9 13 13 10 10 13 13 20 20 23 23 19 19 23 23 19 19 19 20 20 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 23 23 23 23 23 14 24 25 14 24 25 15 26 27 15 26 27 16 17 16 17 13 19 13 19 13 20 13 20 21 28 29 21 28 29 21 28 29 22 30 31 22 30 31 22 30 31 9 19 9 19 10 20 10 20 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 18 32 18 32 18 33 18 33 16 32 16 32 17 33 17 33 1 2 3 1 2 -54.8629 -173.7855 68.9611 125.2818 6.3592 -110.8943 -55.2466 -174.1387 68.6137 124.6088 5.7168 -111.5308 39.2897 -140.6414 -140.5604 39.5084 40.0724 -132.372 -143.0933 44.4622 39.6161 -132.8038 -143.4787 44.1015 -175.7906 63.1019 -54.2046 -56.7472 -177.8547 64.8389 60.2952 -60.8123 -178.1187 -175.8175 63.0281 -54.2535 -56.7478 -177.9023 64.8162 60.271 -60.8835 -178.165 10.1629 -178.1151 -169.8995 1.8224 10.3382 -177.965 -169.5994 2.0975 -179.4521 -59.6596 60.5716 -57.8098 61.9827 -177.7861 59.7729 179.5655 -60.2034 -59.6872 60.537 -179.491 61.9826 -177.7931 -57.8212 179.5714 -60.2044 59.7676 168.5407 -7.7346 -3.666 -179.9414 168.0567 -7.892 -4.1245 179.9268 1.5545 177.7601 -175.7319 0.4737 2.1635 178.04 179.4417 -4.6818 86.0111 -33.4237 -154.3252 -91.2497 149.3155 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 625 A 602 A 602 956 625 87 87 2118.6194899021 39 39 39 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 -0.0458951019 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 2.171396 0.000000 2.171716 2.177932 0.000000 6.086522 6.064105 6.910444 0.000000 6.622883 6.708100 5.842703 5.617962 0.000000 5.667607 4.925216 6.281532 2.165444 6.233543 0.000000 5.603159 6.304343 4.960816 6.240961 2.165298 6.969768 0.000000 6.336770 6.378252 6.382690 2.884338 2.880615 4.004040 4.006116 0.000000 5.362508 5.022931 6.006713 1.225644 5.336507 1.228237 5.987822 2.944590 0.000000 5.568483 5.929392 4.938952 5.340034 1.225702 5.984583 1.228375 2.944253 5.031851 0.000000 7.328336 7.026957 7.344515 2.849382 3.846997 3.716487 5.349888 1.472851 2.940360 4.206301 0.000000 7.060346 7.445782 7.142233 3.850315 2.849174 5.348334 3.722174 1.472842 4.206583 2.943106 2.519261 0.000000 5.016829 5.051409 5.055578 2.898607 2.896927 3.538127 3.539464 1.358564 2.521836 2.521636 2.467859 2.467288 0.000000 8.534418 8.138123 8.257441 4.360122 3.825266 5.072193 5.720398 2.497068 4.425081 4.583673 1.532429 3.012985 3.588829 0.000000 7.969043 8.466129 8.359771 3.822474 4.361371 5.715615 5.076169 2.496657 4.578906 4.426065 3.015805 1.532411 3.583625 3.542958 0.000000 4.398520 4.165357 4.748808 2.316814 4.209905 2.313791 4.672354 2.452866 1.469961 3.753078 3.023789 3.711265 1.426190 4.372161 4.524602 0.000000 4.455574 4.725731 4.147120 4.211922 2.317406 4.671222 2.313670 2.452674 3.753625 1.469898 3.711933 3.023761 1.426182 4.531435 4.367144 2.379745 0.000000 2.375590 2.368047 2.369833 4.553384 4.553310 4.152542 4.150806 4.230412 3.691685 3.690504 5.150437 5.149795 2.871848 6.250509 6.242407 2.401347 2.400927 0.000000 3.189436 2.797590 3.614970 3.388685 4.877582 2.770261 4.933739 3.728191 2.403017 4.214814 4.366000 4.883493 2.480804 5.634906 5.774811 1.385280 2.762206 1.390423 0.000000 3.235897 3.598264 2.782291 4.877787 3.391830 4.934055 2.768332 3.728307 4.215391 2.403465 4.885053 4.365265 2.481019 5.784356 5.627028 2.762311 1.385632 1.389623 2.400953 0.000000 9.595165 8.952503 9.323049 4.988131 5.245915 5.388664 7.201267 3.836905 5.037602 6.035641 2.518050 4.465089 4.822455 1.529979 4.722593 5.302153 5.871549 7.310201 6.525976 7.029914 0.000000 8.858439 9.599121 9.249786 5.244678 4.991308 7.197841 5.395190 3.836704 6.032433 5.040532 4.466805 2.518112 4.818518 4.720117 1.529969 5.866079 5.298382 7.303231 7.021372 6.518942 5.897246 0.000000 1.362408 1.353268 1.352306 5.792657 5.819200 5.124256 5.120547 5.727908 4.889591 4.899522 6.618562 6.605910 4.369425 7.711113 7.677035 3.773985 3.777293 1.498292 2.503471 2.506544 8.717887 8.677578 0.000000 6.975418 6.386228 6.928065 2.785667 4.207152 2.966819 5.694053 2.087418 2.472571 4.502705 1.091019 3.418865 2.522098 2.136650 4.028872 2.638068 3.779260 4.769010 3.855702 4.740758 2.699612 5.506561 6.162056 0.000000 7.777049 7.578375 8.054905 2.450804 4.784076 3.709356 6.114571 2.120508 2.944859 5.045576 1.093716 2.870095 3.131638 2.170822 2.786035 3.459344 4.472016 5.760604 4.830880 5.609097 2.767753 4.270394 7.205108 1.760450 0.000000 6.465262 7.122834 6.604256 4.216351 2.779812 5.697374 2.969152 2.088024 4.507780 2.470790 3.419520 1.090889 2.521601 4.025770 2.136005 3.780586 2.635385 4.768077 4.740060 3.852244 5.504579 2.699014 6.138023 4.173870 3.786001 0.000000 7.778157 8.059041 7.593836 4.785407 2.458186 6.111248 3.721580 2.120229 5.045061 2.954983 2.867171 1.093644 3.134820 2.779574 2.171418 4.474011 3.465971 5.765810 5.612232 4.837887 4.264563 2.768407 7.211138 3.781825 3.382224 1.760016 0.000000 9.068696 8.889133 8.854817 4.808523 3.937940 5.871641 5.740286 2.784373 5.088112 4.726599 2.169162 2.731579 4.054323 1.093527 3.015930 5.015920 4.895832 6.851352 6.319012 6.238273 2.155501 3.952695 8.338089 3.050368 2.516430 3.785487 2.302328 0.000000 8.314189 7.836394 7.770869 4.949338 3.141446 5.407384 5.205859 2.697943 4.790723 4.060067 2.154191 3.239411 3.533575 1.094631 4.145755 4.430851 4.191025 5.969441 5.547219 5.390752 2.169484 5.217512 7.383765 2.486554 3.065499 4.096990 2.801733 1.759968 0.000000 8.701918 8.984775 9.030353 3.927480 4.813549 5.729997 5.877973 2.783281 4.716556 5.091837 2.733514 2.169102 4.049409 3.017292 1.093445 4.887447 5.012955 6.843869 6.228243 6.313522 3.956453 2.155863 8.313581 3.787905 2.306112 3.049805 2.517593 2.404406 3.826935 0.000000 7.488481 8.075885 8.146947 3.140166 4.945744 5.202711 5.405298 2.697372 4.055348 4.785912 3.244852 2.153846 3.524248 4.148485 1.094639 4.180215 4.419561 5.954236 5.374965 5.531301 5.223741 2.169394 7.330157 4.103379 2.811825 2.485331 3.065660 3.827423 4.806312 1.759813 0.000000 3.261457 2.539748 3.975665 3.603945 5.930720 2.485907 5.997894 4.584826 2.558453 5.296254 5.013458 5.796892 3.444063 6.336944 6.545232 2.133026 3.844089 2.157064 1.082210 3.389571 7.053464 7.840764 2.723584 4.374603 5.346369 5.706827 6.568358 7.081824 6.326136 6.929266 6.036385 0.000000 3.368884 3.941047 2.490275 5.931064 3.609410 5.997920 2.482752 4.585169 5.296738 2.559875 5.798864 5.013231 3.444415 6.555842 6.329644 3.844068 2.133621 2.155677 3.389287 1.082077 7.850530 7.046841 2.729450 5.707116 6.566199 4.370436 5.355016 6.941318 6.052850 7.077775 6.310011 4.297663 0.000000 10.481859 9.815148 10.062988 6.058130 5.613601 6.451157 7.675165 4.657564 6.103444 6.550690 3.474941 5.093397 5.673755 2.173524 5.366139 6.270765 6.588466 8.156217 7.467205 7.771735 1.093499 6.360120 9.556728 3.710573 3.769316 6.130795 4.679191 2.487431 2.515985 4.564392 6.006331 8.036585 8.511950 0.000000 9.982007 9.422154 9.926975 4.807803 5.998248 5.406571 7.826047 4.167866 5.072019 6.685093 2.774638 4.714126 5.231875 2.179677 4.622530 5.597281 6.418063 7.788462 6.879821 7.589285 1.094988 5.791978 9.206727 3.052456 2.574244 5.784259 4.662702 2.520687 3.084436 3.711828 5.011940 7.325118 8.471650 1.767671 0.000000 9.329367 8.460058 8.994443 4.981185 5.516608 4.928213 7.458051 4.132815 4.804986 6.246406 2.784231 5.044198 4.863821 2.181563 5.448263 5.107776 5.918817 7.049845 6.205798 6.931306 1.094871 6.736668 8.376689 2.512177 3.137653 6.013212 4.939981 3.075078 2.527732 4.775945 5.819726 6.625733 7.780044 1.768284 1.769348 0.000000 9.470836 10.121879 9.638877 5.996173 4.816019 7.821643 5.418873 4.167947 6.681919 5.080366 4.714025 2.775045 5.231059 4.617772 2.179752 6.415378 5.598758 7.787091 7.585358 6.879524 5.788638 1.094989 9.182831 5.783995 4.666045 3.052473 2.575372 3.706420 5.003374 2.521239 3.084432 8.466207 7.326316 6.073242 5.786862 6.704291 0.000000 8.388522 9.347403 8.842550 5.520258 4.980120 7.458244 4.931358 4.132510 6.246627 4.804389 5.045899 2.783865 4.859342 5.445016 2.181412 5.914196 5.101612 7.041694 6.922689 6.195853 6.735941 1.094881 8.326075 6.015072 4.946538 2.511113 3.137429 4.771733 5.812082 3.075216 2.527456 7.770969 6.615064 7.237575 6.707293 7.502947 1.769327 0.000000 9.612103 10.387129 10.157549 5.609313 6.061591 7.670079 6.456426 4.657297 6.545104 6.105422 5.096272 3.475050 5.668183 5.365444 2.173622 6.580391 6.265008 8.145644 7.759471 7.456977 6.362697 1.093502 9.506424 6.134426 4.686135 3.709798 3.770281 4.561762 6.001997 2.488095 2.515968 8.497883 8.026616 6.817921 6.079362 7.241185 1.767686 1.768277 0.000000 C13H16F3N3O4 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 0 319.1520095999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;3;8;9;10;4;5;6;7;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nF0F0F0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.5381,.1476,-1.2707;4.5867,-1.1572,.4642;4.5937,1.0052,.7238;-1.0099,-2.3399,-1.5486;-1.0328,2.3371,1.5637;.3005,-3.4754,-.2515;.3107,3.4725,.3011;-1.6681,.0022,.0008;-.1366,-2.4154,-.6921;-.1406,2.4122,.7267;-2.439,-1.1078,.5865;-2.4237,1.1139,-.6012;-.3096,-.0002,.0126;-3.4495,-.6273,1.6336;-3.4056,.6359,-1.6763;.4767,-1.1686,-.2124;.4765,1.1653,.2526;2.5621,-.0049,.0392;1.8611,-1.1881,-.1653;1.8618,1.1807,.2265;-4.1528,-1.8173,2.2894;-4.0929,1.8273,-2.3465;4.0598,-.002,-.0038;-1.7388,-1.7823,1.0815;-2.9447,-1.6795,-.1969;-1.7119,1.7906,-1.0759;-2.9496,1.6827,.1707;-4.1953,.0239,1.1694;-2.926,-.0307,2.3873;-4.1622,-.0183,-1.2344;-2.8613,.0428,-2.418;2.3814,-2.1189,-.3495;2.3826,2.1095,.4188;-4.8816,-1.4772,3.0303;-4.6875,-2.4192,1.5472;-3.4379,-2.4716,2.7988;-4.6481,2.4259,-1.6168;-3.3653,2.4843,-2.834;-4.801,1.4891,-3.108; 0.3595122 0.1653109 0.1379562 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= 602 RedAO= T EigKep= 2.49D-06 NBF= 602 NBsUse= 598 1.00D-06 EigRej= 5.81D-07 NBFU= 598 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= 620 620 620 620 620 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1269.92411261016 -1269.92411261 1 1.265330797707e+03 -7.213926831450e+03 2.560090905835e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323827724 LenY= 11323436474 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= 39. Will process 40 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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. 12099 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 790000000 NMat= 117 IRICut= 292 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 4.45D-14 1.00D-09 XBig12= 3.15D+02 1.01D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 4.45D-14 1.00D-09 XBig12= 1.17D+02 2.27D+00. 117 vectors produced by pass 2 Test12= 4.45D-14 1.00D-09 XBig12= 1.05D+00 1.12D-01. 117 vectors produced by pass 3 Test12= 4.45D-14 1.00D-09 XBig12= 4.74D-03 9.01D-03. 117 vectors produced by pass 4 Test12= 4.45D-14 1.00D-09 XBig12= 1.20D-05 3.66D-04. 101 vectors produced by pass 5 Test12= 4.45D-14 1.00D-09 XBig12= 1.76D-08 1.65D-05. 47 vectors produced by pass 6 Test12= 4.45D-14 1.00D-09 XBig12= 2.99D-11 7.25D-07. 3 vectors produced by pass 7 Test12= 4.45D-14 1.00D-09 XBig12= 5.00D-14 2.27D-08. InvSVY: IOpt=1 It= 1 EMax= 1.28D-14 Solved reduced A of dimension 736 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 286.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 343.140 0.032 313.282 0.781 10.700 203.416 380.302 0.169 350.754 1.145 2.608 239.006 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT36508S 2023-02-25T00:58:13.000 -24.72812 -24.72753 -24.72246 -19.18333 -19.18316 -19.18243 -19.18224 -14.57668 -14.57654 -14.36026 -10.44666 -10.27939 -10.26032 -10.26004 -10.23051 -10.23022 -10.22605 -10.20843 -10.20837 -10.16773 -10.16768 -10.15649 -10.15647 -1.33161 -1.25995 -1.25969 -1.24627 -1.23992 -1.08474 -1.08442 -0.98539 -0.91666 -0.85807 -0.83705 -0.79323 -0.78525 -0.74628 -0.73000 -0.72975 -0.70409 -0.67442 -0.64049 -0.62565 -0.61526 -0.61026 -0.60133 -0.59904 -0.58789 -0.57079 -0.56788 -0.55130 -0.54862 -0.54714 -0.54171 -0.53248 -0.50970 -0.49823 -0.49114 -0.48687 -0.48078 -0.46305 -0.45575 -0.45214 -0.44730 -0.43469 -0.43003 -0.42402 -0.41835 -0.41405 -0.40995 -0.39056 -0.38664 -0.36965 -0.36783 -0.35330 -0.35273 -0.34865 -0.34325 -0.34133 -0.34019 -0.33981 -0.33553 -0.32994 -0.32814 -0.31043 -0.29905 -0.23503 -0.11631 -0.10953 -0.04961 -0.04164 0.00308 0.01302 0.01980 0.02317 0.02594 0.03577 0.03925 0.04015 0.04258 0.05483 0.05608 0.05854 0.06317 0.06927 0.07129 0.07541 0.08249 0.08450 0.08666 0.08703 0.09187 0.09414 0.10054 0.10513 0.10861 0.11365 0.11432 0.11767 0.12295 0.12476 0.12648 0.12764 0.13147 0.14261 0.14346 0.14834 0.15005 0.15613 0.15864 0.15953 0.16135 0.16550 0.16654 0.17252 0.17347 0.18335 0.18506 0.18627 0.19058 0.19273 0.19657 0.19810 0.19918 0.20323 0.20671 0.21166 0.21419 0.21677 0.21699 0.22227 0.22417 0.22516 0.22719 0.23203 0.23549 0.24204 0.24512 0.24658 0.24871 0.25330 0.25616 0.25796 0.26027 0.26337 0.26963 0.27403 0.27591 0.27894 0.28098 0.28243 0.28792 0.29110 0.29746 0.30195 0.30439 0.30682 0.30960 0.32104 0.32184 0.32269 0.32978 0.33554 0.33752 0.34197 0.34362 0.34733 0.35129 0.35338 0.35730 0.35886 0.36293 0.36994 0.37265 0.37642 0.38052 0.38346 0.39025 0.39506 0.40023 0.40525 0.40721 0.40986 0.41628 0.41913 0.42989 0.43531 0.43691 0.44139 0.44725 0.44943 0.45025 0.45898 0.45993 0.46189 0.47411 0.48069 0.48293 0.48505 0.49502 0.49599 0.50350 0.51280 0.51708 0.52221 0.52916 0.55539 0.56167 0.56535 0.57684 0.58539 0.59015 0.59888 0.60993 0.62224 0.62599 0.63097 0.63575 0.64268 0.64483 0.64754 0.65413 0.66716 0.67158 0.67709 0.68022 0.68130 0.68876 0.69349 0.69968 0.70352 0.71656 0.72185 0.72676 0.72886 0.73232 0.73380 0.74863 0.75232 0.75558 0.75885 0.77238 0.77824 0.78287 0.78477 0.79149 0.79287 0.81016 0.81364 0.83526 0.86131 0.86408 0.87474 0.88154 0.89679 0.90357 0.90719 0.91011 0.93054 0.93732 0.95011 0.95126 0.96225 0.97749 0.98191 0.99133 0.99330 0.99907 1.01314 1.02388 1.02665 1.03747 1.06012 1.06564 1.07030 1.07834 1.08828 1.09569 1.10313 1.12076 1.14316 1.15638 1.16842 1.17507 1.18878 1.19488 1.19802 1.20533 1.21675 1.21786 1.23470 1.24056 1.24456 1.25612 1.26548 1.29045 1.29903 1.31978 1.32673 1.34913 1.35730 1.36233 1.37157 1.37452 1.38912 1.40756 1.41829 1.42170 1.42978 1.43415 1.44250 1.44560 1.44853 1.46523 1.46655 1.47797 1.48420 1.49662 1.50260 1.50544 1.51367 1.51890 1.53224 1.53975 1.55502 1.56178 1.56475 1.56996 1.57322 1.58461 1.58767 1.59009 1.61042 1.61752 1.62463 1.62850 1.63354 1.63435 1.64089 1.64711 1.65861 1.66699 1.67844 1.68016 1.69045 1.70466 1.72529 1.72743 1.73874 1.74464 1.74900 1.75288 1.77722 1.78238 1.78974 1.79471 1.79903 1.81396 1.81464 1.81982 1.83004 1.83541 1.84066 1.85983 1.86864 1.88301 1.89354 1.89924 1.90540 1.93764 1.94435 1.94927 1.96810 1.98848 1.99600 2.00042 2.02781 2.04767 2.05395 2.07063 2.08235 2.11574 2.12301 2.12999 2.13873 2.14140 2.14323 2.15305 2.16608 2.17185 2.18716 2.20813 2.21283 2.22675 2.22863 2.23752 2.24235 2.28156 2.30839 2.32002 2.33128 2.33548 2.35788 2.37568 2.37770 2.38606 2.39246 2.42850 2.43071 2.44284 2.45957 2.46429 2.49555 2.50280 2.53045 2.53878 2.53983 2.54693 2.56116 2.57113 2.58240 2.59046 2.59146 2.60997 2.62462 2.64011 2.65512 2.65889 2.65997 2.67504 2.68109 2.69393 2.70444 2.71560 2.72613 2.72707 2.74607 2.75372 2.75574 2.77265 2.78957 2.79475 2.80351 2.80755 2.81469 2.82666 2.82874 2.83570 2.84794 2.85896 2.86661 2.87339 2.88368 2.89486 2.90754 2.92199 2.92570 2.93754 2.97099 2.98077 2.99407 2.99885 3.02674 3.03912 3.05799 3.09111 3.09691 3.12862 3.15205 3.15278 3.18717 3.18901 3.23137 3.26574 3.29432 3.31373 3.33634 3.35361 3.36270 3.39068 3.40696 3.43652 3.46376 3.53702 3.53893 3.55317 3.55720 3.60074 3.61451 3.68976 3.70636 3.72738 3.73861 3.74590 3.75375 3.75617 3.76467 3.77058 3.77699 3.78785 3.79734 3.81114 3.81885 3.82096 3.82100 3.83817 3.86033 3.86952 3.90419 3.91125 3.91641 3.92577 3.94898 3.96563 4.09134 4.10922 4.11954 4.13274 4.15335 4.15913 4.17387 4.19232 4.29331 4.29894 4.52242 4.52382 4.65064 4.71864 4.72834 4.80910 4.86743 4.90132 4.92349 5.04280 5.05967 5.07014 5.09081 5.09283 5.10674 5.11141 5.20688 5.21407 5.68287 5.71591 6.23113 6.23810 6.32137 6.34078 6.36154 6.37748 6.38563 6.40178 6.46410 6.72088 6.72937 23.48069 23.59784 23.86489 23.87242 23.88521 23.92171 23.93553 23.95142 23.96904 23.98937 23.99060 24.05325 24.13446 35.37050 35.40143 35.62431 49.87608 49.87763 49.96843 49.97106 66.74547 66.75472 66.80774 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 F F F O O O O N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.082586 -0.118505 -0.126150 -0.012420 -0.012777 -0.020495 -0.019112 0.767935 -0.184052 -0.184754 -0.770769 -0.778413 0.167044 0.063511 0.067524 0.042155 -0.026932 -0.871204 -0.227231 -0.375372 -0.693281 -0.695967 1.276651 0.209541 0.212634 0.211277 0.212237 0.159643 0.165329 0.159686 0.165537 0.207535 0.205093 0.155194 0.149554 0.148583 0.149597 0.148554 0.155205 -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 F F F O O O O N N N C C C C C C C C C C C C C -0.082586 -0.118505 -0.126150 -0.012420 -0.012777 -0.020495 -0.019112 0.767935 -0.184052 -0.184754 -0.348594 -0.354899 0.167044 0.388483 0.392747 0.042155 -0.026932 -0.871204 -0.019696 -0.170279 -0.239950 -0.242612 1.276651 -0.00000 -1.43831405e+00 -4.74873645e-03 3.16155981e-02 3.43139532e+02 3.24544853e-02 3.13281637e+02 7.81126544e-01 1.07000344e+01 2.03415504e+02 -10.8986 -5.3835 -0.0006 -0.0003 0.0005 10.7725 21.2523 30.6977 45.7739 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.0704 30.6561 45.7313 54.7704 65.8756 69.4659 78.7098 93.8737 97.5573 112.8238 125.1238 144.2035 173.5175 183.9443 211.7998 226.7519 241.7406 244.1852 249.2421 270.9990 291.8894 304.6164 313.5971 337.3496 374.1508 379.7916 404.6373 431.7177 438.9498 454.1217 478.2236 527.3696 565.9317 586.4217 628.0252 664.9000 669.0377 724.5050 747.4008 756.3048 766.3145 778.3104 781.0851 796.1776 807.8993 883.1282 899.2832 911.0217 915.0562 919.7415 935.1062 942.6655 955.6226 1000.0343 1041.1381 1045.4619 1052.0696 1098.8678 1103.9693 1120.3185 1126.0617 1139.2984 1146.1855 1179.8019 1184.8459 1262.1410 1281.0044 1288.2517 1302.8302 1311.6303 1333.3590 1340.9890 1345.4029 1350.9756 1364.5356 1372.4178 1407.8707 1408.8917 1411.6470 1420.8247 1444.1983 1448.5008 1477.0231 1478.6574 1485.8597 1486.3451 1489.7013 1491.1276 1503.8605 1506.2478 1511.2881 1532.0423 1560.9912 1577.6833 1653.8318 3016.7799 3016.9977 3029.3988 3034.2553 3042.2013 3044.7356 3061.0735 3062.5560 3082.0543 3082.2070 3087.0884 3087.2397 3103.7895 3107.7668 3215.2669 3216.1409 15.9015 6.6112 4.1072 5.2536 3.9865 3.7217 2.0250 9.6778 9.5114 8.6461 1.6788 5.6637 5.5735 7.6957 4.4635 2.8436 2.5887 2.3907 1.6611 1.6414 5.8458 3.6554 11.6027 2.9140 5.7780 7.2509 5.8929 6.2731 4.7516 8.8693 5.6880 6.7644 11.1963 6.1420 5.1253 5.8430 9.2183 9.1156 5.2779 8.2685 2.2148 1.1279 1.9331 6.6668 7.3762 3.7038 1.2752 1.9402 2.0044 2.2096 1.6659 4.5860 1.4308 2.4582 3.0043 2.9185 10.7123 3.3401 4.9804 2.4051 4.5460 2.3928 2.0516 2.8389 1.8382 1.7474 1.3168 1.2731 4.0830 8.9740 1.4963 1.2447 1.3166 1.2335 4.2659 5.8872 1.3837 1.2487 1.6338 1.2565 3.3492 1.6006 1.0639 1.0499 1.0575 1.0389 1.0854 1.0799 1.1000 1.4124 2.9375 11.1688 6.1086 8.3378 5.9687 1.0359 1.0359 1.0606 1.0607 1.0661 1.0618 1.1021 1.0986 1.1028 1.1024 1.1011 1.1011 1.1020 1.1038 1.0932 1.0928 0.0038 0.0037 0.0051 0.0093 0.0102 0.0106 0.0074 0.0502 0.0533 0.0648 0.0155 0.0694 0.0989 0.1534 0.1180 0.0861 0.0891 0.0840 0.0608 0.0710 0.2934 0.1998 0.6723 0.1954 0.4766 0.6162 0.5685 0.6889 0.5394 1.0777 0.7664 1.1084 2.1128 1.2445 1.1910 1.5219 2.4311 2.8191 1.7371 2.7866 0.7663 0.4025 0.6949 2.4899 2.8366 1.7019 0.6076 0.9487 0.9889 1.1013 0.8583 2.4011 0.7698 1.4484 1.9187 1.8794 6.9859 2.3763 3.5762 1.7786 3.3963 1.8299 1.5880 2.3282 1.5205 1.6400 1.2731 1.2449 4.0832 9.0962 1.5673 1.3188 1.4042 1.3265 4.6799 6.5333 1.6159 1.4604 1.9183 1.4945 4.1157 1.9786 1.3675 1.3524 1.3756 1.3523 1.4192 1.4147 1.4658 1.8880 3.9529 15.4454 8.7698 12.2276 9.6186 5.5549 5.5556 5.7347 5.7537 5.8134 5.7998 6.0843 6.0710 6.1720 6.1706 6.1825 6.1831 6.2548 6.2809 6.6585 6.6597 0.0059 0.7508 1.0405 2.4549 2.9154 0.8867 2.8986 3.2490 6.5733 6.1928 0.6446 0.9736 4.7329 5.3414 3.2474 1.9859 0.6016 0.8472 1.4216 5.4433 2.6344 2.8582 2.0245 0.6227 5.7897 8.7303 11.5675 5.2677 44.0680 0.9697 6.9593 5.3370 0.1903 0.1632 20.5924 28.7943 47.6834 32.2517 0.0608 71.1037 7.4498 14.3626 2.4772 28.3034 56.3797 46.7979 5.1437 15.8841 1.1243 31.9970 76.9379 34.9404 0.7872 21.3035 0.3434 4.8531 420.0742 42.8547 282.0275 1.4490 251.7099 86.5497 23.3765 23.3927 13.4584 189.1813 12.2541 81.4249 858.4609 953.0151 66.0288 2.5061 0.0852 24.2164 3.0162 344.7514 31.9058 2.8861 35.2254 9.8830 29.8497 73.2905 33.5011 2.8522 19.9502 9.8955 8.2506 7.4817 39.7320 24.3189 53.2280 665.0525 617.4415 177.1076 469.4199 61.8303 21.6048 1.0454 2.1732 8.7772 151.9163 0.4482 0.1984 59.3603 54.0606 41.3886 60.4004 35.5499 71.1257 13.6181 14.4176 -0.04 0.54 0.02 0.04 -0.15 -0.50 -0.01 -0.25 0.36 -0.01 -0.07 0.10 0.01 0.02 -0.03 -0.01 -0.03 0.13 0.01 -0.01 -0.05 0.00 -0.00 0.01 -0.01 -0.04 0.10 0.01 -0.00 -0.03 -0.02 0.02 0.03 0.02 -0.01 -0.03 0.00 -0.02 0.02 -0.04 0.06 -0.01 0.04 -0.03 -0.04 -0.00 -0.03 0.06 0.01 -0.01 -0.01 -0.00 -0.03 0.01 -0.00 -0.03 0.05 0.00 -0.02 -0.02 -0.06 0.08 0.01 0.07 -0.04 -0.09 -0.00 0.01 -0.03 -0.03 0.03 0.07 -0.00 -0.00 0.04 0.03 -0.03 -0.03 0.01 0.00 -0.05 -0.02 0.05 -0.04 -0.05 0.08 -0.01 0.03 -0.02 -0.05 0.06 -0.05 -0.02 -0.00 -0.04 0.09 0.01 -0.02 -0.04 -0.07 0.11 -0.01 -0.05 0.07 0.02 -0.08 0.09 0.05 0.05 -0.02 -0.12 0.08 -0.06 -0.09 0.08 -0.06 -0.10 0.10 0.03 0.15 -0.04 -0.06 0.09 -0.04 -0.07 0.20 -0.03 0.05 -0.08 0.03 0.06 -0.10 0.02 0.01 -0.17 -0.01 0.01 -0.19 -0.00 -0.00 -0.05 -0.01 0.02 -0.11 0.00 0.03 -0.13 0.03 0.00 0.00 -0.04 -0.01 -0.01 0.00 0.01 -0.07 0.12 0.01 0.09 -0.13 -0.01 0.08 -0.00 0.01 -0.08 0.00 0.01 -0.08 -0.00 -0.02 0.00 -0.00 -0.01 -0.04 0.00 -0.01 -0.03 0.18 0.01 0.16 -0.19 -0.02 0.13 0.00 -0.03 0.11 0.06 -0.01 -0.06 -0.03 0.01 0.04 -0.06 -0.02 -0.07 0.03 0.01 0.02 0.09 0.01 0.15 0.19 0.01 0.04 -0.09 -0.01 0.15 -0.19 -0.02 0.03 -0.01 -0.01 -0.03 0.01 -0.01 -0.02 0.24 0.02 0.22 0.12 0.00 0.21 0.23 0.02 0.10 -0.13 -0.02 0.18 -0.23 -0.02 0.07 -0.25 -0.02 0.19 -0.02 -0.00 -0.00 -0.02 0.00 0.00 -0.02 0.00 -0.00 -0.06 0.05 -0.02 -0.07 -0.06 0.03 0.01 0.01 -0.13 0.00 -0.01 0.15 -0.01 -0.00 -0.00 -0.02 0.02 -0.07 -0.03 -0.03 0.07 -0.01 0.02 0.05 -0.00 -0.02 -0.05 -0.01 -0.00 -0.00 0.04 0.08 0.07 0.05 -0.07 -0.08 -0.01 0.01 -0.04 -0.02 -0.01 0.04 -0.02 0.00 -0.00 -0.01 0.01 -0.04 -0.02 -0.00 0.04 0.12 0.11 0.22 0.12 -0.11 -0.21 -0.02 0.00 -0.00 0.00 0.03 0.04 -0.04 0.01 0.08 0.01 -0.02 -0.03 -0.04 -0.02 -0.09 -0.01 0.01 0.06 0.07 0.16 -0.02 0.01 -0.03 -0.08 0.09 -0.13 -0.01 -0.01 0.01 -0.08 -0.01 -0.01 0.07 0.15 0.16 0.23 0.11 0.02 0.31 0.18 0.20 0.25 0.10 -0.03 -0.29 0.17 -0.17 -0.23 0.15 -0.15 -0.22 0.02 0.03 0.01 0.03 0.05 0.02 -0.03 0.05 -0.00 0.02 -0.16 0.07 -0.01 -0.17 0.07 0.11 -0.06 0.06 -0.11 -0.06 0.06 0.00 -0.04 -0.16 0.05 -0.09 0.03 -0.05 -0.09 0.03 -0.04 0.02 -0.09 0.05 0.02 -0.09 0.00 -0.05 -0.07 0.07 0.12 -0.03 -0.07 0.12 -0.03 0.02 -0.05 -0.03 -0.02 -0.05 -0.03 0.00 -0.00 -0.02 0.02 -0.02 -0.01 -0.02 -0.02 -0.02 0.02 0.20 0.06 -0.05 0.19 0.08 0.00 0.03 0.00 -0.06 -0.03 -0.13 -0.13 0.05 -0.06 0.07 -0.03 -0.14 0.14 0.06 -0.05 0.09 0.17 0.01 0.18 0.10 -0.09 -0.08 0.15 0.02 -0.18 0.11 -0.09 0.04 -0.01 0.01 -0.04 -0.01 0.01 0.11 0.28 0.10 -0.08 0.22 0.12 0.01 0.16 0.02 0.05 0.20 0.15 -0.05 0.16 0.05 -0.14 0.27 0.13 -0.01 -0.01 -0.01 -0.02 -0.02 -0.02 0.01 -0.02 -0.00 0.10 -0.01 -0.08 -0.08 0.00 -0.07 -0.14 0.03 0.20 0.10 0.02 0.14 -0.00 0.01 -0.07 -0.02 0.01 0.04 0.01 0.01 0.02 0.01 -0.01 -0.07 -0.02 0.01 -0.05 -0.01 0.02 -0.03 -0.02 -0.03 -0.09 0.02 0.03 -0.08 -0.01 0.02 0.00 -0.00 0.02 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.20 -0.07 0.09 -0.11 0.03 0.05 -0.01 -0.01 -0.00 0.02 0.02 -0.05 0.04 -0.04 -0.07 -0.03 0.05 0.00 -0.05 -0.04 -0.03 -0.14 -0.20 -0.14 -0.07 0.13 -0.18 0.08 -0.09 -0.14 0.07 0.15 -0.15 -0.02 -0.01 0.03 0.01 -0.00 0.01 0.15 -0.09 0.05 0.30 -0.27 0.18 0.33 0.14 0.17 -0.18 -0.12 0.12 -0.18 0.17 0.14 -0.06 0.04 0.00 -0.02 0.00 0.00 -0.02 0.01 0.01 -0.03 0.01 0.00 0.00 -0.02 -0.00 0.07 0.01 0.07 -0.03 -0.01 0.04 -0.13 -0.01 -0.17 -0.02 -0.00 0.02 -0.01 -0.01 0.02 -0.03 -0.00 -0.04 -0.02 -0.03 -0.03 -0.01 0.03 0.06 -0.02 -0.01 0.01 -0.02 -0.08 -0.00 0.03 0.10 -0.00 -0.02 -0.01 0.01 -0.02 -0.01 -0.01 -0.02 -0.00 0.00 -0.02 -0.01 0.02 -0.02 -0.00 -0.01 0.15 -0.14 0.09 0.21 0.17 -0.08 -0.02 0.00 0.00 -0.02 -0.04 -0.06 -0.02 0.01 -0.05 -0.00 0.06 0.12 -0.03 -0.02 0.08 -0.12 -0.19 0.00 -0.05 0.00 -0.05 -0.07 0.18 -0.05 0.03 0.05 0.05 -0.02 -0.01 0.03 -0.03 0.01 -0.03 0.13 -0.19 0.09 0.21 -0.26 0.14 0.26 -0.01 0.11 0.24 0.26 -0.13 0.32 0.07 -0.05 0.22 0.24 -0.11 0.00 0.01 0.00 -0.01 0.00 -0.00 -0.01 0.00 0.00 0.05 0.00 -0.05 -0.03 -0.00 -0.04 -0.08 0.01 0.09 0.04 0.01 0.05 -0.00 -0.01 -0.03 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 -0.03 -0.00 -0.00 -0.02 -0.00 0.01 -0.01 0.11 -0.03 0.09 -0.11 -0.00 0.08 -0.00 0.01 -0.01 -0.00 0.01 -0.01 -0.00 0.00 -0.01 -0.00 0.00 -0.01 -0.00 0.00 -0.01 0.00 -0.03 -0.04 0.06 0.01 -0.07 -0.00 0.01 -0.00 0.00 -0.07 -0.12 -0.08 0.06 -0.03 -0.00 -0.06 -0.09 0.08 0.06 -0.00 0.17 0.13 0.22 0.23 -0.20 0.14 -0.20 0.18 0.20 -0.23 -0.20 0.15 -0.01 -0.00 -0.00 -0.00 0.00 -0.01 0.12 -0.05 0.08 -0.15 0.16 -0.09 -0.05 -0.22 -0.21 0.22 0.24 -0.14 0.15 -0.22 -0.24 -0.06 0.00 0.04 -0.06 0.00 -0.01 -0.02 0.00 -0.00 -0.03 0.01 -0.01 -0.15 -0.12 0.24 -0.18 0.14 -0.28 0.32 -0.05 -0.17 0.31 0.03 0.15 -0.04 -0.01 -0.01 0.04 -0.06 0.05 0.04 0.06 -0.06 -0.05 -0.02 -0.04 -0.04 0.01 0.03 -0.05 -0.01 0.01 -0.03 -0.08 0.00 -0.06 0.08 0.01 -0.03 -0.03 0.06 -0.04 0.01 -0.03 -0.03 -0.01 0.03 -0.03 -0.01 0.06 -0.03 -0.01 -0.02 0.07 -0.14 0.00 0.08 0.16 0.00 -0.03 -0.00 0.00 -0.05 -0.06 -0.09 -0.07 0.03 -0.06 -0.04 0.02 0.05 -0.03 -0.01 0.05 -0.08 -0.10 0.05 -0.02 -0.07 -0.00 -0.13 0.16 0.00 -0.10 0.03 0.02 -0.02 -0.01 0.09 -0.03 -0.01 -0.05 0.07 -0.20 0.03 0.09 -0.16 0.01 0.13 -0.10 -0.04 0.15 0.23 -0.00 0.15 0.07 -0.00 0.04 0.24 0.01 0.31 0.02 0.08 -0.13 0.01 0.08 -0.14 0.01 0.09 -0.15 -0.13 0.13 0.10 -0.09 0.07 -0.01 0.04 0.14 0.06 0.04 0.15 -0.01 0.03 0.07 -0.06 -0.02 0.04 0.05 -0.01 0.03 0.02 0.01 0.07 -0.04 0.02 0.08 -0.01 0.03 -0.09 -0.07 -0.03 0.01 0.04 -0.01 0.01 -0.02 0.04 -0.16 0.00 0.04 -0.16 -0.00 0.05 -0.30 -0.01 0.05 -0.27 -0.00 0.05 -0.26 -0.03 -0.08 -0.04 0.05 -0.03 -0.04 0.01 0.02 -0.04 0.04 0.07 0.12 0.08 -0.04 0.07 -0.06 0.07 0.13 -0.10 -0.04 0.08 -0.08 -0.08 -0.04 -0.15 0.00 0.04 0.03 -0.03 -0.04 0.11 0.01 0.05 -0.02 0.04 -0.26 0.01 0.04 -0.24 -0.11 -0.13 -0.10 0.07 -0.12 -0.08 -0.03 -0.03 0.02 -0.02 -0.05 -0.09 0.07 -0.01 0.01 0.12 -0.06 -0.09 -0.02 -0.14 -0.02 -0.18 -0.19 -0.06 0.19 -0.19 -0.01 -0.00 -0.06 0.14 -0.00 -0.04 0.12 0.22 0.10 0.04 -0.21 0.10 0.02 0.00 0.09 -0.06 0.08 0.05 0.06 -0.07 0.05 0.05 0.03 0.07 -0.07 -0.03 0.07 -0.07 0.00 0.10 -0.03 0.06 -0.01 -0.01 -0.06 -0.01 -0.01 0.00 0.10 0.00 -0.00 0.10 0.01 -0.00 0.11 0.03 -0.00 0.12 0.03 0.01 0.12 0.04 0.12 -0.10 -0.10 -0.11 -0.09 -0.10 -0.00 -0.08 -0.01 0.05 0.06 -0.11 0.02 0.08 -0.07 -0.05 0.06 -0.11 -0.02 0.09 -0.07 0.03 0.01 0.06 0.07 -0.06 0.02 -0.04 0.02 0.07 -0.08 -0.07 0.03 0.01 0.12 0.06 -0.00 0.12 0.07 0.14 -0.20 -0.03 0.11 -0.04 -0.14 0.17 -0.12 -0.20 -0.09 -0.02 -0.14 -0.15 -0.13 -0.21 -0.15 -0.19 -0.03 -0.01 -0.00 0.00 -0.01 -0.00 0.00 -0.01 -0.00 0.00 -0.03 -0.01 0.02 -0.03 0.01 -0.02 -0.02 0.00 0.02 -0.02 -0.00 -0.02 -0.00 -0.00 -0.00 -0.01 -0.00 0.01 -0.02 0.00 -0.01 0.00 -0.00 0.01 0.00 -0.00 -0.01 -0.00 0.00 -0.00 0.11 -0.02 0.12 0.11 0.02 -0.11 -0.01 0.00 -0.01 -0.01 0.00 0.00 -0.01 0.00 -0.00 -0.01 0.00 -0.01 -0.01 0.00 0.01 -0.00 -0.03 -0.01 -0.00 0.03 0.01 -0.01 -0.00 -0.00 0.01 -0.05 -0.08 -0.08 0.06 0.02 0.01 0.05 0.08 -0.08 -0.06 -0.02 0.17 0.13 0.24 0.22 -0.18 0.17 0.17 -0.13 -0.24 0.23 0.18 -0.16 -0.01 0.00 -0.01 -0.01 -0.00 0.01 0.15 -0.04 0.14 -0.19 0.20 -0.06 -0.04 -0.24 -0.22 -0.19 -0.20 0.05 -0.05 0.24 0.23 0.15 0.05 -0.14 -0.08 0.05 0.01 0.14 0.07 0.02 -0.08 0.07 -0.00 -0.18 0.00 0.13 0.19 -0.01 0.14 -0.06 -0.03 -0.02 0.07 -0.02 -0.01 0.00 0.09 -0.06 -0.09 -0.01 0.03 0.09 -0.01 0.04 -0.02 0.09 -0.09 0.02 0.09 -0.09 0.00 0.02 -0.04 0.03 0.01 -0.02 -0.02 0.01 -0.03 -0.04 -0.02 0.00 0.04 -0.02 -0.01 -0.00 -0.09 0.07 -0.03 -0.07 0.06 0.03 -0.07 0.04 0.15 -0.11 -0.10 -0.14 -0.11 -0.10 -0.00 0.00 0.03 -0.03 0.05 -0.15 -0.05 0.14 -0.10 0.03 0.05 -0.14 0.05 0.13 -0.10 -0.02 0.02 0.07 0.05 -0.04 0.00 0.03 0.01 0.06 -0.03 -0.03 -0.00 -0.05 -0.09 0.09 0.05 -0.09 0.05 0.18 -0.24 -0.01 0.13 -0.06 -0.13 0.23 -0.12 -0.23 -0.14 -0.07 -0.13 -0.23 -0.11 -0.22 -0.17 -0.25 -0.02 0.04 0.00 -0.00 0.07 0.01 -0.00 0.05 0.00 -0.00 -0.13 -0.11 0.06 -0.12 0.11 -0.05 -0.02 0.06 0.10 -0.01 -0.07 -0.10 0.00 0.00 -0.00 -0.04 0.00 -0.03 -0.03 -0.01 0.03 0.01 0.01 0.01 0.01 -0.00 -0.02 0.02 -0.00 0.00 -0.02 -0.00 -0.01 -0.02 0.01 0.01 0.02 0.04 -0.19 0.02 -0.05 0.20 0.04 -0.00 0.01 0.03 0.05 -0.29 0.03 -0.06 0.31 0.01 -0.02 -0.02 -0.00 0.02 0.01 0.05 0.00 0.00 0.01 0.02 0.03 0.01 -0.01 0.02 0.02 -0.02 -0.04 0.02 0.02 -0.03 -0.03 -0.03 -0.03 -0.05 0.02 -0.01 -0.03 0.03 0.03 -0.05 -0.02 0.00 0.02 0.09 -0.52 0.02 -0.10 0.52 -0.05 -0.04 -0.07 0.08 -0.07 -0.03 0.01 0.03 0.04 0.08 0.07 0.02 0.00 -0.04 -0.06 -0.07 0.03 0.07 0.09 -0.00 0.00 0.09 0.00 -0.01 0.09 -0.00 -0.01 -0.20 0.22 0.18 -0.20 -0.21 -0.18 -0.18 -0.01 -0.05 -0.19 0.01 0.04 0.07 0.00 0.00 -0.10 0.07 0.06 -0.10 -0.07 -0.06 0.08 0.04 0.06 0.08 -0.04 -0.06 0.06 -0.00 0.01 0.02 0.02 0.00 0.02 -0.02 -0.00 0.04 -0.01 0.07 0.04 0.01 -0.05 0.06 -0.00 -0.00 0.05 -0.02 0.08 0.05 0.02 -0.07 0.07 -0.06 -0.09 0.06 0.06 0.09 0.08 -0.00 -0.00 0.08 0.08 0.12 0.10 -0.02 0.09 0.09 -0.08 -0.12 0.11 0.03 -0.09 0.00 -0.02 -0.03 -0.07 0.03 0.05 0.00 0.02 0.04 -0.07 -0.04 -0.05 0.04 -0.04 0.13 0.04 0.04 -0.12 -0.08 -0.16 -0.19 0.26 -0.13 -0.16 0.08 0.03 0.01 0.25 0.13 0.17 0.07 -0.03 -0.02 -0.10 0.15 0.19 0.21 0.00 -0.01 -0.06 -0.01 -0.03 -0.02 0.01 -0.02 0.04 0.11 0.04 -0.04 0.10 0.04 -0.01 -0.05 -0.05 0.01 -0.05 -0.05 -0.03 -0.02 0.01 0.01 0.00 0.06 -0.01 -0.00 0.05 -0.15 -0.01 -0.13 0.07 0.01 -0.08 -0.02 -0.04 0.16 -0.06 -0.02 -0.04 0.02 0.00 -0.04 0.00 -0.03 0.16 -0.02 -0.04 0.15 0.02 0.03 -0.12 0.01 0.01 -0.01 -0.01 -0.00 -0.02 0.01 -0.02 0.05 -0.06 -0.02 -0.00 0.03 0.02 -0.08 -0.22 -0.15 -0.22 -0.21 0.15 -0.20 0.13 -0.08 -0.13 0.10 0.10 -0.12 -0.11 -0.01 0.05 0.02 -0.03 -0.09 0.04 0.01 0.02 -0.03 -0.01 -0.06 0.00 0.01 -0.06 -0.02 0.01 -0.08 0.25 -0.02 0.29 -0.24 0.08 0.16 0.11 -0.12 -0.20 0.05 0.02 0.04 -0.12 -0.05 -0.14 -0.17 -0.06 0.12 0.08 -0.00 0.01 0.14 0.01 -0.00 0.12 -0.01 -0.00 -0.00 0.02 0.01 0.00 -0.06 -0.03 0.00 0.03 0.01 -0.01 -0.01 0.01 -0.06 0.01 -0.00 0.00 0.02 0.00 0.00 -0.02 -0.02 -0.08 -0.01 -0.03 -0.13 0.02 0.07 -0.04 0.01 -0.03 -0.07 -0.03 0.00 -0.10 0.04 0.02 -0.00 0.03 -0.01 0.00 -0.01 -0.04 0.06 -0.01 0.03 0.01 0.01 0.03 0.02 -0.02 -0.00 -0.06 -0.01 0.07 -0.05 0.01 -0.09 0.09 -0.01 0.01 -0.09 -0.04 -0.05 -0.09 0.02 -0.05 -0.17 0.09 0.12 -0.15 -0.06 0.12 -0.10 -0.04 0.02 -0.05 -0.01 -0.03 -0.14 0.06 -0.02 -0.06 0.01 0.08 -0.02 -0.01 0.04 -0.01 -0.01 0.00 0.12 0.03 0.23 -0.26 0.08 0.14 -0.02 -0.10 -0.10 -0.39 -0.14 -0.23 0.02 0.17 0.22 0.27 -0.03 -0.37 0.05 -0.01 -0.01 0.02 -0.00 -0.01 -0.07 0.00 -0.01 0.09 -0.04 -0.07 -0.08 -0.02 -0.05 0.04 -0.04 -0.01 -0.03 -0.04 -0.01 -0.00 0.08 0.04 0.03 -0.04 -0.00 -0.03 -0.03 0.00 -0.02 0.12 0.05 0.02 0.11 0.02 -0.00 -0.00 0.04 0.01 0.07 0.10 -0.00 0.07 0.05 -0.02 -0.03 0.05 0.01 -0.03 0.05 -0.00 -0.03 -0.04 -0.02 -0.03 0.01 0.01 -0.03 0.00 0.04 -0.04 -0.05 -0.05 -0.02 -0.05 -0.00 -0.02 -0.03 -0.02 0.09 0.01 -0.05 0.14 0.06 0.03 0.07 -0.02 0.05 0.14 0.01 0.00 0.10 0.15 -0.00 -0.00 0.16 0.01 0.09 0.10 0.00 0.02 0.09 -0.03 -0.03 -0.01 0.02 -0.03 -0.01 -0.28 -0.16 -0.30 0.41 -0.18 -0.20 0.01 0.14 0.20 -0.29 -0.11 -0.16 -0.05 0.10 0.09 0.16 -0.12 -0.20 -0.03 -0.00 -0.00 -0.04 -0.00 0.00 -0.05 0.00 0.00 -0.03 -0.00 0.02 -0.05 -0.00 -0.03 -0.02 -0.02 -0.00 -0.03 0.01 -0.00 0.05 0.01 0.01 -0.01 -0.01 0.01 -0.02 0.00 -0.00 0.03 -0.01 -0.11 0.04 0.04 0.11 0.03 -0.00 0.01 0.04 0.03 -0.14 0.04 -0.01 0.16 0.01 -0.02 -0.00 0.01 0.01 0.02 -0.02 -0.00 -0.01 0.00 -0.01 -0.02 0.00 0.01 0.01 0.07 0.07 -0.05 0.06 -0.08 0.04 -0.03 -0.00 -0.00 -0.01 -0.05 -0.10 0.04 0.03 -0.15 0.01 0.05 0.07 0.08 0.02 0.14 0.03 0.00 -0.15 0.06 0.07 -0.18 0.02 0.03 0.19 0.05 -0.08 0.22 0.01 -0.00 -0.03 0.02 -0.00 0.02 0.27 0.11 0.13 -0.15 0.16 0.04 0.12 -0.02 -0.24 -0.26 -0.22 -0.09 0.11 0.07 0.32 0.36 -0.14 -0.21 0.02 0.01 -0.00 -0.04 -0.00 -0.00 0.02 0.00 -0.01 -0.04 0.04 0.05 0.04 0.05 0.05 -0.03 -0.00 -0.01 0.03 -0.00 -0.01 -0.00 -0.06 -0.05 -0.01 0.01 0.02 0.01 0.02 0.02 0.01 -0.06 -0.04 -0.01 -0.06 -0.04 -0.00 -0.01 0.01 0.08 -0.03 0.00 -0.08 -0.03 -0.01 0.01 -0.00 0.02 -0.01 -0.00 0.02 -0.00 0.02 -0.01 0.01 0.01 0.01 -0.01 0.01 0.01 -0.01 0.02 -0.01 0.01 0.02 -0.01 -0.00 0.01 -0.01 0.00 -0.10 -0.10 -0.05 -0.01 -0.04 -0.00 -0.10 -0.09 0.04 -0.02 -0.04 0.13 0.04 0.03 0.14 -0.08 0.01 -0.12 0.03 0.02 -0.13 -0.07 -0.01 0.01 0.01 0.00 -0.02 0.01 0.00 -0.29 0.09 -0.31 0.29 -0.16 -0.08 -0.11 0.18 0.34 -0.24 -0.14 -0.07 0.09 0.16 0.30 0.25 0.09 -0.27 0.01 -0.00 0.00 0.03 0.00 -0.00 0.02 -0.00 -0.00 -0.02 -0.00 0.01 -0.02 -0.01 -0.02 -0.01 -0.00 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 -0.01 -0.00 0.00 -0.01 0.00 -0.01 -0.04 -0.04 -0.11 -0.04 0.04 0.12 -0.01 0.00 -0.00 0.07 -0.03 -0.01 0.08 0.03 0.01 -0.01 0.00 -0.00 -0.01 0.00 -0.01 0.01 -0.00 0.01 -0.01 0.00 0.01 -0.00 -0.00 -0.01 -0.02 0.04 0.02 -0.02 -0.04 -0.01 0.01 -0.00 0.00 -0.08 -0.16 -0.23 -0.12 0.10 -0.16 -0.08 0.16 0.23 -0.13 -0.10 0.16 0.10 0.06 0.07 0.18 -0.11 -0.03 0.12 -0.06 -0.07 0.19 0.11 0.04 -0.01 -0.00 0.02 -0.01 0.00 -0.02 -0.20 0.14 -0.21 0.16 -0.09 -0.00 -0.12 0.15 0.29 0.18 0.10 0.02 -0.11 -0.15 -0.29 -0.21 -0.15 0.21 -0.11 0.09 0.02 -0.17 0.04 0.07 0.27 0.02 -0.00 -0.03 -0.04 -0.02 0.04 -0.07 -0.03 -0.08 -0.06 -0.00 0.09 -0.09 -0.01 -0.00 0.02 0.06 -0.01 -0.05 -0.04 0.02 -0.08 -0.05 -0.16 0.06 -0.04 0.15 0.07 -0.04 0.00 -0.07 -0.01 -0.09 0.01 0.07 0.08 0.02 0.07 0.04 -0.03 -0.08 -0.02 -0.05 -0.08 0.01 0.10 0.04 0.04 0.06 -0.05 -0.03 0.06 -0.05 -0.03 -0.06 0.05 0.01 -0.05 0.03 0.00 0.11 0.06 -0.23 -0.10 -0.16 -0.25 0.23 -0.10 0.22 -0.09 -0.15 0.23 0.22 -0.09 -0.12 0.05 0.18 -0.04 -0.05 0.08 0.11 0.06 0.16 0.03 -0.04 0.07 0.10 0.10 -0.07 -0.08 0.09 -0.06 -0.10 -0.13 0.01 0.08 -0.12 0.02 0.02 0.02 0.08 -0.09 -0.11 -0.00 -0.04 0.02 0.06 0.08 -0.13 -0.00 -0.06 -0.06 -0.01 0.13 -0.01 -0.01 -0.10 -0.03 0.04 0.01 0.00 -0.01 0.01 -0.05 -0.03 0.07 0.12 0.04 -0.06 0.09 0.03 -0.00 0.02 0.07 0.01 0.07 -0.01 0.01 0.04 -0.02 -0.13 -0.00 -0.10 0.13 -0.01 -0.11 0.00 0.02 0.03 -0.05 -0.06 0.03 0.04 -0.06 0.02 -0.01 0.06 -0.04 0.02 0.04 -0.05 0.00 -0.04 0.00 -0.01 0.00 -0.06 0.02 -0.01 -0.04 -0.06 -0.04 0.09 0.05 -0.03 0.08 -0.01 -0.06 0.01 -0.20 -0.18 -0.24 -0.21 0.21 -0.20 0.20 -0.19 -0.25 0.21 0.20 -0.20 -0.05 0.01 0.13 0.04 -0.12 0.02 0.03 0.01 0.12 -0.06 -0.13 0.00 -0.04 -0.00 -0.11 0.05 -0.01 -0.06 -0.12 0.02 0.01 -0.01 -0.13 0.12 -0.08 0.03 0.20 -0.01 -0.12 0.11 0.07 0.04 0.20 0.11 0.04 -0.00 -0.14 0.00 -0.02 -0.18 -0.02 0.01 -0.18 0.02 0.01 0.09 0.31 0.14 0.07 -0.28 -0.12 0.13 0.23 0.10 0.15 -0.28 -0.11 0.00 -0.01 -0.02 0.11 0.22 0.10 0.10 -0.24 -0.07 0.02 -0.03 -0.01 -0.06 0.02 0.06 0.02 -0.00 0.01 0.01 -0.04 -0.01 -0.03 0.07 -0.01 0.07 0.09 0.03 0.07 -0.11 0.02 0.01 0.00 -0.02 0.05 0.04 -0.10 0.05 -0.05 0.10 -0.03 0.00 0.02 -0.07 0.02 -0.08 -0.09 0.00 -0.01 0.03 -0.01 -0.00 0.03 -0.04 -0.00 -0.09 0.11 0.14 -0.10 -0.08 0.11 0.02 -0.04 -0.03 0.00 -0.02 -0.02 -0.02 0.03 -0.06 0.02 0.09 -0.00 0.03 0.06 -0.21 0.02 -0.06 0.20 -0.01 0.07 0.01 -0.06 0.00 0.05 -0.06 -0.01 0.05 -0.07 0.07 -0.12 -0.10 -0.00 -0.16 -0.08 -0.06 -0.03 0.02 0.00 0.00 0.02 0.00 -0.00 0.02 -0.00 -0.00 0.02 0.00 -0.02 0.02 -0.01 0.02 0.03 0.05 0.02 0.03 -0.05 -0.01 -0.04 0.00 0.00 0.00 0.03 -0.00 0.00 -0.03 0.00 -0.11 0.09 -0.03 -0.12 -0.09 0.03 -0.04 0.00 -0.00 -0.02 0.16 0.02 -0.02 -0.16 -0.02 -0.03 0.02 0.00 -0.03 -0.02 -0.00 -0.00 0.00 0.00 -0.02 0.01 0.01 -0.02 -0.01 -0.01 0.11 0.03 -0.11 0.11 -0.03 0.11 0.01 0.00 0.00 -0.19 -0.03 -0.08 -0.21 0.18 -0.04 -0.20 0.03 0.09 -0.22 -0.19 0.03 -0.06 0.17 0.10 0.03 0.10 0.03 -0.06 -0.18 -0.11 0.03 -0.10 -0.03 -0.04 0.00 0.02 -0.04 -0.00 -0.01 0.03 -0.19 -0.09 0.23 0.04 -0.21 0.20 0.07 -0.18 0.23 -0.04 0.21 0.20 -0.08 0.19 0.03 0.19 0.09 0.09 0.02 0.01 -0.01 -0.01 -0.02 0.03 0.02 -0.04 -0.12 -0.12 -0.08 -0.09 0.05 0.03 0.06 0.23 0.05 0.05 -0.19 -0.05 -0.01 0.03 0.01 -0.07 0.11 -0.10 -0.03 -0.10 0.07 0.07 -0.03 0.00 0.07 0.04 -0.03 -0.02 0.02 -0.02 0.04 -0.05 -0.03 0.04 0.01 0.03 -0.06 0.08 -0.12 -0.02 -0.06 0.12 -0.01 -0.02 0.03 -0.06 -0.04 0.27 -0.02 0.01 -0.14 -0.01 0.00 0.02 0.02 -0.02 0.03 0.02 0.00 -0.01 0.12 0.05 0.04 0.12 -0.10 0.02 0.12 -0.06 -0.10 0.12 0.14 -0.08 0.06 -0.06 -0.07 0.02 -0.03 -0.04 0.06 0.03 0.10 0.01 -0.03 0.04 -0.08 -0.11 0.56 -0.02 0.05 -0.36 0.01 0.09 0.00 -0.06 -0.00 0.05 -0.05 -0.01 0.05 -0.00 -0.03 0.02 0.01 0.00 0.03 0.04 -0.03 0.02 0.19 0.07 0.03 -0.19 -0.05 -0.07 -0.05 0.12 -0.14 -0.03 -0.11 -0.06 0.11 -0.18 -0.10 -0.01 -0.02 -0.03 -0.02 0.11 0.00 0.00 0.10 0.04 -0.06 -0.03 -0.02 0.10 0.03 -0.07 -0.00 0.03 -0.05 -0.03 0.01 -0.05 0.01 0.07 -0.05 -0.01 -0.07 0.01 -0.02 -0.08 -0.02 -0.07 0.01 0.05 0.10 0.05 -0.03 0.00 -0.03 0.13 -0.06 -0.01 0.15 0.08 -0.03 0.31 -0.06 -0.02 0.07 0.06 -0.01 0.06 -0.02 0.03 -0.05 -0.00 -0.02 -0.12 0.01 0.10 -0.12 -0.06 0.01 -0.09 -0.07 0.04 -0.10 -0.01 -0.04 0.05 0.01 -0.09 0.01 -0.03 -0.06 0.00 -0.03 -0.09 -0.02 -0.08 -0.02 0.16 0.10 -0.08 0.51 -0.05 0.09 0.03 -0.10 -0.05 0.12 -0.11 -0.02 0.13 0.10 -0.04 0.12 0.11 -0.02 0.14 0.03 0.13 0.02 -0.10 0.06 -0.02 0.02 0.05 0.10 0.08 -0.05 0.03 -0.01 -0.10 -0.05 0.00 -0.09 -0.05 0.01 -0.03 -0.03 -0.01 -0.03 -0.03 -0.00 0.17 0.23 -0.06 -0.04 0.02 0.06 -0.04 0.02 0.11 -0.01 -0.06 -0.11 -0.01 -0.06 0.00 0.06 0.21 0.10 -0.07 -0.09 -0.11 -0.07 -0.10 -0.10 0.01 0.12 0.10 0.01 0.13 0.00 0.00 -0.09 -0.09 0.03 -0.10 0.10 0.04 -0.11 0.02 0.05 -0.01 -0.02 0.06 -0.01 0.00 0.00 0.01 0.11 -0.02 -0.09 0.19 0.08 -0.17 -0.12 -0.01 -0.08 -0.19 0.07 -0.17 0.14 -0.05 -0.13 0.12 -0.05 -0.12 -0.15 -0.05 -0.13 -0.12 -0.05 -0.13 -0.12 0.04 -0.23 0.13 0.05 -0.26 0.06 0.21 -0.04 -0.05 0.04 0.06 -0.05 0.03 0.05 0.05 0.04 0.05 0.04 0.03 0.05 -0.06 0.21 -0.04 0.02 -0.11 -0.00 0.06 -0.00 -0.09 -0.06 0.00 0.05 0.06 0.09 0.08 -0.05 0.08 0.08 -0.05 -0.15 -0.01 0.07 -0.17 -0.01 -0.01 0.23 0.16 0.09 -0.07 0.03 -0.10 -0.08 0.01 0.08 0.07 -0.07 -0.06 0.09 -0.08 -0.02 0.02 -0.21 0.04 -0.10 -0.03 -0.02 -0.09 -0.02 0.03 -0.01 -0.09 -0.07 -0.01 -0.13 -0.01 0.10 0.02 0.03 0.08 0.03 -0.07 0.07 0.05 -0.05 -0.00 0.06 0.06 -0.01 0.07 0.00 0.01 0.00 0.13 0.09 -0.12 0.17 0.12 -0.15 -0.08 0.06 -0.16 -0.12 0.18 -0.18 0.05 -0.07 -0.02 0.04 -0.10 -0.03 -0.02 -0.06 0.01 -0.02 -0.10 -0.01 0.08 0.08 0.17 -0.13 0.07 0.23 -0.01 0.18 0.01 -0.13 -0.03 0.14 -0.13 -0.01 0.15 0.13 -0.04 0.15 0.13 -0.02 0.16 0.02 0.17 0.03 0.06 -0.00 0.02 0.08 0.03 -0.01 0.09 -0.02 -0.01 0.03 0.01 -0.03 0.05 -0.05 0.01 0.05 0.05 -0.01 0.05 -0.03 0.01 -0.10 -0.03 -0.02 -0.07 0.03 0.07 -0.04 -0.02 -0.08 0.06 -0.08 0.05 0.08 0.06 -0.03 -0.15 -0.00 0.03 0.08 -0.01 -0.04 0.08 0.03 0.05 -0.17 0.01 0.18 -0.15 0.00 -0.15 -0.07 0.01 0.00 -0.16 0.07 -0.09 -0.14 -0.04 0.09 0.05 0.03 -0.05 0.03 -0.03 0.03 0.00 0.00 0.00 0.17 0.10 0.15 0.15 -0.26 0.12 0.20 -0.12 -0.12 0.19 0.23 -0.08 0.12 -0.01 -0.11 0.08 0.01 -0.06 0.12 0.03 0.11 0.08 0.01 0.06 -0.20 0.09 -0.32 -0.19 -0.05 0.26 0.04 0.05 -0.06 0.05 0.04 -0.05 0.02 0.02 -0.04 0.01 -0.04 0.02 -0.01 -0.01 0.00 0.04 -0.09 0.05 0.01 -0.24 -0.02 0.09 0.03 -0.17 -0.12 0.03 0.15 -0.08 -0.15 -0.05 0.07 -0.13 -0.05 -0.09 -0.05 -0.05 0.08 -0.06 -0.05 0.01 -0.11 -0.08 -0.07 -0.05 -0.06 0.07 -0.05 -0.03 -0.04 -0.04 0.03 0.03 -0.06 0.04 0.02 0.00 0.15 -0.02 0.04 0.02 0.01 0.04 0.01 -0.02 0.04 0.06 0.05 0.04 0.10 0.01 0.29 0.09 -0.02 0.29 0.07 0.05 0.30 0.03 0.02 0.00 -0.02 -0.03 0.01 -0.03 -0.00 0.05 0.01 -0.07 -0.06 0.05 -0.09 -0.05 0.07 0.04 -0.04 0.07 0.06 -0.10 0.09 -0.03 0.03 0.01 -0.02 0.05 0.01 0.00 0.03 -0.01 0.00 0.04 -0.00 0.09 0.36 0.02 -0.05 0.39 -0.10 0.00 -0.08 -0.00 0.05 0.01 -0.06 0.06 0.01 -0.06 -0.06 0.02 -0.07 -0.06 0.01 -0.07 -0.01 -0.07 -0.01 0.04 -0.03 0.08 -0.02 -0.08 -0.10 -0.02 0.10 -0.05 -0.02 0.01 0.00 0.02 0.01 0.00 0.00 0.04 0.04 -0.00 0.03 0.04 -0.00 -0.03 0.37 0.04 0.01 -0.05 -0.04 0.01 -0.05 -0.03 -0.10 0.03 0.03 -0.10 0.03 -0.00 -0.09 0.09 0.05 0.06 -0.06 -0.05 0.06 -0.06 0.06 -0.02 -0.10 -0.06 -0.02 -0.10 0.00 -0.02 0.14 0.07 -0.03 -0.01 -0.07 -0.03 -0.01 0.11 0.08 -0.10 -0.11 0.08 -0.10 -0.00 0.00 0.05 -0.15 -0.26 -0.01 -0.06 0.09 -0.09 0.15 -0.26 -0.01 0.06 0.09 -0.09 0.10 0.08 -0.11 0.10 0.07 -0.10 -0.09 0.08 -0.11 -0.10 0.07 -0.11 0.09 0.00 -0.06 -0.10 -0.00 -0.06 0.10 -0.04 -0.06 0.15 0.09 -0.14 0.18 0.10 -0.17 -0.15 0.09 -0.14 -0.17 0.10 -0.18 -0.10 -0.04 -0.06 -0.04 0.02 0.25 0.03 -0.23 -0.12 0.01 0.21 -0.15 0.02 0.02 0.02 -0.03 0.02 0.02 -0.00 -0.04 -0.01 -0.00 -0.04 -0.01 -0.00 0.03 -0.17 0.00 -0.02 0.03 -0.00 -0.02 0.03 0.04 0.06 -0.02 -0.04 0.06 -0.02 -0.01 0.03 0.09 -0.00 -0.03 0.01 0.00 -0.03 0.01 -0.02 0.01 0.05 0.01 0.01 0.04 0.01 -0.03 0.15 -0.03 0.03 -0.18 0.04 0.03 -0.18 -0.04 -0.03 0.03 0.04 -0.03 0.04 0.01 -0.05 0.16 0.10 0.16 0.01 0.06 -0.05 0.04 -0.10 0.15 0.01 -0.06 -0.04 0.04 -0.02 -0.04 0.02 -0.04 -0.03 0.03 0.03 -0.04 0.03 0.04 -0.03 0.03 -0.05 0.08 -0.47 0.05 0.08 -0.47 -0.03 0.04 0.01 -0.07 -0.03 0.06 -0.08 -0.04 0.07 0.07 -0.03 0.06 0.08 -0.04 0.08 0.03 0.04 0.02 0.01 0.30 0.00 0.14 -0.21 0.27 -0.16 -0.19 -0.30 0.02 0.01 0.03 -0.03 0.01 0.03 -0.04 -0.08 -0.02 0.04 -0.09 -0.02 0.00 -0.08 0.06 0.03 -0.04 0.01 -0.04 -0.04 0.01 -0.05 -0.08 0.02 0.05 -0.08 0.03 0.01 0.03 -0.08 -0.02 0.04 0.01 0.01 0.03 0.01 -0.04 0.07 -0.05 0.04 0.07 -0.06 -0.00 0.14 0.02 -0.08 0.23 0.06 0.08 0.24 0.06 0.02 0.02 -0.02 -0.03 0.02 -0.02 -0.00 -0.23 -0.05 -0.11 -0.16 0.00 -0.10 0.00 -0.00 0.11 -0.15 0.01 0.10 -0.01 0.01 0.00 0.04 -0.01 0.02 0.03 -0.01 -0.01 0.04 -0.01 -0.02 0.03 -0.02 -0.03 0.25 0.16 0.03 0.24 0.17 0.01 -0.07 0.00 0.06 0.02 -0.05 0.07 0.03 -0.07 -0.06 0.02 -0.06 -0.07 0.03 -0.07 -0.01 -0.07 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 0.00 0.00 0.00 -0.06 -0.09 -0.10 -0.06 0.10 0.10 0.03 0.13 -0.02 0.03 -0.13 0.02 0.20 0.00 -0.00 -0.14 0.06 0.03 -0.14 -0.05 -0.03 0.04 0.11 -0.04 0.03 -0.10 0.04 0.19 0.00 0.00 -0.04 -0.00 0.02 -0.04 -0.00 -0.02 0.02 -0.10 0.26 0.03 0.10 -0.26 -0.00 -0.00 0.00 0.05 -0.06 -0.04 0.05 0.05 0.04 -0.04 -0.04 0.04 -0.04 0.04 -0.04 -0.00 0.00 0.00 -0.10 -0.10 -0.13 -0.02 0.30 -0.14 -0.11 0.10 0.13 -0.03 -0.31 0.15 -0.09 -0.03 0.05 -0.10 0.00 0.06 -0.08 0.03 -0.06 -0.09 0.00 -0.06 0.10 0.02 -0.29 0.11 -0.03 0.27 -0.02 0.01 0.04 -0.08 -0.04 0.07 -0.06 -0.04 0.06 -0.07 0.04 -0.07 -0.05 0.03 -0.06 -0.02 -0.01 -0.04 0.09 0.05 -0.12 -0.01 0.04 0.07 -0.07 -0.12 -0.02 -0.05 -0.02 0.01 0.05 -0.02 0.01 -0.03 0.03 0.04 0.03 0.03 0.04 0.00 0.06 -0.07 0.08 0.01 -0.11 -0.07 0.01 -0.11 0.05 0.09 -0.02 -0.05 0.09 -0.02 -0.00 -0.09 0.20 0.02 -0.03 -0.01 -0.02 -0.03 -0.01 0.10 -0.04 0.01 -0.10 -0.04 0.00 0.00 -0.00 0.30 0.11 0.00 -0.02 -0.11 -0.00 -0.02 -0.02 -0.01 0.02 0.02 -0.01 0.02 -0.01 -0.01 -0.07 0.12 0.17 -0.00 0.09 0.00 0.01 -0.12 0.17 -0.01 -0.10 0.00 0.01 -0.01 -0.05 0.00 -0.03 -0.01 0.02 0.01 -0.05 0.00 0.03 -0.01 0.02 0.18 0.13 -0.46 -0.18 0.13 -0.46 -0.00 0.07 -0.01 -0.05 -0.01 0.04 -0.06 -0.03 0.06 0.05 -0.02 0.05 0.06 -0.03 0.06 0.00 0.07 -0.01 0.07 -0.02 -0.13 -0.09 0.10 -0.01 -0.01 -0.00 0.07 0.06 0.05 0.02 -0.07 0.07 0.03 0.02 -0.07 -0.02 -0.04 -0.07 -0.01 -0.02 -0.04 0.01 -0.03 -0.03 0.08 0.02 -0.04 0.09 -0.05 -0.08 0.02 0.03 -0.05 0.01 -0.01 0.11 -0.11 -0.01 0.02 0.01 0.02 0.02 0.01 -0.11 0.07 -0.06 0.12 0.05 -0.08 0.04 -0.13 0.35 -0.15 0.02 -0.07 0.18 -0.00 -0.08 0.01 0.01 -0.01 -0.00 0.00 -0.00 0.02 0.02 -0.04 -0.07 -0.11 0.02 -0.08 -0.04 0.01 0.08 -0.13 -0.01 0.08 0.03 -0.01 0.01 0.03 -0.01 0.03 0.01 -0.02 0.01 0.02 -0.01 0.00 0.02 -0.00 -0.27 0.03 -0.45 0.27 0.02 -0.41 -0.00 -0.06 0.01 0.04 0.01 -0.04 0.05 0.02 -0.05 -0.03 0.01 -0.02 -0.03 0.01 -0.03 0.01 -0.05 0.01 0.09 -0.03 0.22 0.06 0.24 -0.10 0.08 -0.19 -0.14 0.04 0.12 0.03 0.02 -0.10 -0.02 0.07 -0.04 0.05 0.06 0.02 -0.05 0.17 -0.01 0.00 0.01 -0.05 0.03 0.02 0.04 0.00 0.06 0.11 -0.04 0.08 -0.13 0.04 0.12 0.02 -0.01 -0.02 0.01 0.02 -0.02 -0.00 -0.01 -0.07 -0.05 -0.17 -0.04 0.08 0.14 -0.29 -0.02 0.06 -0.16 -0.08 -0.03 -0.11 0.09 -0.00 -0.03 -0.03 0.03 -0.03 0.03 -0.03 -0.26 0.00 -0.00 -0.06 -0.08 -0.13 -0.02 0.29 -0.12 -0.04 0.04 0.13 0.00 -0.30 0.12 -0.07 -0.06 0.01 -0.12 0.05 0.06 -0.07 0.07 -0.01 -0.12 -0.04 -0.06 -0.07 -0.04 0.01 0.02 0.05 -0.19 -0.02 0.02 0.02 -0.07 -0.02 0.05 -0.06 -0.05 0.05 -0.08 0.03 -0.06 -0.07 0.05 -0.06 -0.01 -0.04 -0.02 0.00 -0.00 -0.01 -0.01 0.01 -0.00 0.01 0.00 0.00 0.08 -0.14 0.09 -0.09 -0.14 0.09 -0.13 -0.10 -0.12 0.14 -0.10 -0.12 -0.00 -0.03 -0.06 0.09 0.06 0.04 -0.10 0.06 0.03 -0.01 -0.02 0.00 0.01 -0.02 -0.00 -0.00 0.27 0.33 -0.01 0.01 0.01 0.01 0.01 0.01 0.12 0.32 -0.13 -0.11 0.32 -0.13 0.00 -0.09 -0.05 0.06 -0.12 0.01 -0.06 -0.12 0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.01 0.00 -0.01 -0.04 -0.03 -0.04 0.01 -0.00 0.01 -0.05 -0.04 0.04 0.02 -0.00 -0.01 -0.01 -0.02 -0.02 0.03 -0.00 0.01 -0.01 -0.02 0.02 0.03 0.00 -0.12 -0.27 0.26 0.12 -0.27 0.25 -0.01 -0.03 0.01 0.01 0.01 -0.02 0.01 -0.00 -0.02 -0.01 0.01 -0.01 -0.01 -0.00 -0.02 0.01 -0.03 0.01 -0.01 -0.02 0.17 -0.01 0.15 -0.07 -0.01 -0.13 -0.10 -0.04 -0.05 0.02 -0.04 0.06 -0.02 -0.05 0.04 0.01 -0.05 -0.04 -0.01 -0.09 -0.00 -0.00 0.09 0.03 -0.11 0.08 -0.04 0.11 -0.09 -0.15 0.04 -0.09 0.15 -0.04 -0.02 -0.00 0.01 -0.02 0.01 -0.01 -0.02 -0.01 0.01 0.08 -0.03 0.13 0.09 0.03 -0.14 0.00 0.00 -0.01 0.11 -0.04 0.01 0.12 0.04 -0.00 0.02 0.03 -0.02 0.02 -0.03 0.02 -0.12 -0.00 -0.00 -0.00 0.03 0.17 0.02 -0.31 0.09 -0.00 -0.03 -0.17 0.02 0.31 -0.09 0.08 0.18 0.07 0.17 -0.14 -0.02 0.08 -0.18 -0.07 0.17 0.14 0.03 0.17 0.03 -0.17 0.18 -0.03 0.19 0.01 -0.09 0.03 0.08 -0.04 -0.01 0.12 0.10 -0.07 0.08 0.04 0.02 0.12 -0.10 0.07 0.01 0.09 -0.03 -0.02 -0.01 0.01 -0.02 0.02 -0.02 0.03 0.05 0.03 -0.05 0.13 0.04 0.05 0.13 0.05 0.05 -0.04 0.13 -0.04 -0.04 0.13 0.00 -0.02 -0.08 0.15 -0.10 -0.19 -0.17 -0.09 -0.22 0.01 0.02 0.00 -0.02 0.01 0.00 -0.00 -0.05 0.33 0.01 -0.00 0.01 -0.02 -0.00 0.01 -0.14 -0.03 -0.17 0.14 -0.03 -0.15 -0.00 -0.03 -0.14 -0.23 0.02 0.08 0.23 0.03 0.08 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.02 -0.00 0.03 0.01 -0.04 -0.04 0.02 0.03 -0.03 -0.01 -0.06 0.05 0.04 0.04 -0.02 -0.09 -0.06 -0.06 0.09 -0.01 0.03 -0.12 -0.08 0.08 0.12 -0.01 -0.30 -0.05 0.25 0.30 -0.04 0.23 -0.01 0.01 -0.02 -0.01 0.04 -0.02 -0.05 -0.05 0.01 0.01 0.05 -0.04 0.06 -0.06 0.01 0.02 0.01 -0.02 -0.00 -0.00 0.01 -0.00 0.01 -0.00 -0.00 -0.01 -0.01 0.03 -0.00 -0.03 0.03 -0.00 0.03 0.03 -0.00 -0.04 0.03 0.00 0.04 -0.00 0.00 0.00 -0.12 0.00 0.13 -0.11 -0.00 -0.12 -0.03 -0.02 -0.01 -0.03 0.02 0.01 0.03 -0.00 -0.00 -0.04 0.00 -0.03 -0.04 -0.01 0.03 0.03 0.01 -0.07 0.02 -0.02 0.07 0.00 0.00 0.01 0.04 -0.04 -0.02 0.04 0.04 0.02 -0.01 0.00 -0.01 -0.01 -0.00 0.01 -0.01 0.00 -0.00 -0.02 0.13 0.19 0.14 -0.19 0.00 -0.01 -0.11 -0.17 0.13 0.18 0.00 0.08 0.30 0.20 0.20 -0.30 0.05 0.08 -0.28 -0.18 0.18 0.28 -0.04 0.07 -0.05 0.12 0.05 0.06 -0.13 0.05 -0.03 0.06 0.01 -0.16 0.11 0.14 0.16 -0.01 0.01 0.14 -0.10 0.13 -0.14 0.01 0.05 0.03 -0.05 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.01 0.01 0.00 0.00 -0.00 -0.00 -0.01 0.00 0.01 0.00 -0.01 0.00 -0.01 0.01 -0.00 0.02 -0.02 0.01 0.01 0.00 0.01 -0.04 0.04 -0.00 0.04 -0.04 -0.00 0.03 0.01 0.00 0.02 -0.00 -0.00 0.03 0.00 -0.00 0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.01 -0.01 -0.00 0.01 -0.00 0.00 -0.00 -0.01 -0.17 -0.19 -0.17 0.18 0.00 0.01 -0.16 -0.19 0.16 0.19 0.00 -0.07 -0.31 -0.22 -0.19 0.32 -0.07 0.08 -0.28 -0.20 0.19 0.30 -0.05 0.01 -0.00 -0.03 0.00 0.00 -0.04 -0.06 -0.00 -0.06 0.01 0.17 -0.13 -0.14 -0.17 0.00 -0.00 0.15 -0.12 0.13 -0.16 0.01 0.06 0.00 -0.05 -0.01 -0.00 0.04 -0.01 0.04 -0.02 -0.01 -0.03 -0.02 0.03 -0.02 -0.01 0.03 0.03 0.01 -0.00 0.00 -0.04 -0.01 -0.00 0.04 -0.03 0.00 -0.00 -0.07 0.02 0.09 -0.06 -0.02 -0.09 -0.03 -0.07 0.03 -0.02 0.07 -0.04 -0.01 -0.00 0.01 0.04 -0.01 0.03 0.05 0.01 -0.04 0.03 0.03 -0.03 0.03 -0.03 0.03 0.02 0.00 0.00 0.05 -0.01 -0.01 0.05 0.01 0.01 0.02 0.01 0.00 0.02 -0.01 -0.00 -0.02 0.00 -0.00 -0.01 -0.14 -0.09 -0.16 0.03 0.05 -0.02 0.18 0.13 -0.19 -0.06 -0.05 -0.06 -0.27 -0.19 -0.12 0.28 -0.09 -0.08 0.32 0.23 -0.15 -0.34 0.10 0.05 -0.03 0.09 0.05 0.03 -0.07 -0.06 -0.02 -0.06 0.04 0.18 -0.15 -0.11 -0.14 -0.02 0.04 -0.21 0.18 -0.13 0.17 0.02 -0.07 0.02 0.07 0.01 0.01 -0.02 0.01 -0.01 0.01 -0.02 -0.02 -0.01 0.02 0.07 -0.09 -0.03 0.07 -0.08 0.10 -0.01 -0.01 -0.10 -0.01 -0.02 0.00 -0.02 -0.05 -0.23 -0.06 0.19 0.23 -0.05 0.21 0.02 0.07 -0.01 -0.02 0.07 -0.01 -0.00 -0.13 0.26 0.04 -0.03 -0.00 -0.04 -0.03 -0.00 0.03 -0.03 -0.23 -0.03 -0.01 -0.23 -0.00 0.06 0.05 0.05 0.02 0.00 -0.05 0.02 0.01 0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.00 0.01 0.01 0.03 0.06 -0.03 -0.01 0.05 0.03 -0.03 0.06 -0.04 0.01 0.05 0.03 -0.04 -0.17 -0.07 -0.07 0.12 -0.04 0.05 -0.18 -0.08 0.08 0.13 -0.04 0.16 0.01 0.35 -0.16 0.01 0.34 -0.01 0.10 -0.06 -0.04 0.08 -0.04 -0.12 -0.11 0.05 0.04 0.08 -0.04 0.12 -0.11 0.06 0.01 0.10 -0.06 -0.02 -0.01 0.09 -0.03 0.09 -0.03 -0.03 -0.08 -0.05 0.09 -0.15 0.09 0.09 0.16 -0.09 -0.14 0.02 -0.14 -0.15 -0.02 0.14 0.02 -0.00 -0.00 0.07 0.13 0.07 0.08 -0.14 -0.06 0.08 0.19 -0.05 0.08 -0.18 0.05 -0.07 -0.00 0.01 0.00 -0.01 -0.03 -0.00 0.01 0.03 0.00 0.20 0.01 0.00 -0.19 -0.03 0.11 0.00 0.00 -0.03 0.18 0.02 -0.04 -0.18 -0.02 -0.01 -0.03 0.00 -0.01 0.03 -0.00 0.00 0.00 -0.01 0.05 0.16 -0.04 0.12 0.19 -0.09 0.04 -0.16 0.05 0.12 -0.19 0.09 -0.02 0.06 0.10 -0.03 -0.12 0.08 -0.01 -0.06 -0.10 -0.03 0.12 -0.09 -0.20 0.08 0.07 -0.21 -0.08 -0.05 0.06 0.15 -0.01 -0.11 -0.11 0.13 -0.03 0.02 0.09 -0.10 0.11 -0.14 -0.03 -0.03 -0.09 0.06 -0.15 0.00 0.03 0.01 -0.06 0.03 -0.06 0.02 0.03 0.05 0.04 0.06 -0.06 0.06 0.06 0.06 -0.06 -0.07 0.03 -0.06 -0.07 -0.03 0.06 0.12 -0.00 0.00 0.06 0.08 0.02 0.06 -0.08 -0.02 0.03 -0.16 -0.00 0.03 0.16 0.00 0.08 0.00 0.00 -0.04 0.07 0.03 -0.04 -0.07 -0.03 -0.02 -0.01 -0.02 -0.02 0.01 0.02 -0.13 0.00 -0.00 -0.08 -0.04 -0.00 -0.08 0.04 0.01 -0.06 0.00 0.04 -0.05 -0.00 -0.04 -0.05 -0.00 0.01 -0.04 -0.26 -0.04 -0.01 -0.01 -0.07 -0.04 0.26 0.03 -0.01 0.02 0.07 0.09 0.14 -0.07 0.03 0.05 -0.00 0.08 -0.14 0.07 0.04 -0.05 0.01 -0.07 -0.02 -0.05 -0.07 0.03 0.03 -0.11 -0.39 0.16 0.13 -0.04 -0.06 0.17 0.09 -0.16 0.13 0.03 0.07 0.16 -0.08 0.16 -0.11 0.39 -0.16 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.03 -0.03 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.03 0.03 0.07 -0.03 0.03 0.07 -0.00 0.01 -0.00 0.01 -0.03 -0.02 -0.01 -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 -0.05 0.01 0.00 -0.05 0.00 0.00 -0.00 -0.04 -0.18 -0.14 -0.19 0.24 0.05 0.05 -0.19 -0.14 0.19 0.25 0.06 0.14 0.05 -0.12 -0.16 -0.14 0.18 -0.14 0.05 -0.12 0.16 -0.14 0.19 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.16 0.16 0.04 -0.11 -0.22 0.21 0.12 0.19 0.02 0.11 -0.22 0.22 -0.13 0.20 0.02 -0.17 0.17 0.03 0.01 0.00 -0.03 0.02 -0.03 0.01 0.02 0.02 0.02 0.02 -0.02 0.02 0.02 0.02 -0.02 -0.02 0.01 -0.02 -0.02 -0.02 0.02 -0.02 -0.00 -0.00 0.02 0.03 0.01 0.02 -0.03 -0.00 -0.04 0.02 0.11 -0.04 -0.01 -0.10 -0.00 0.00 -0.00 0.01 -0.07 -0.02 0.01 0.07 0.02 0.01 -0.02 -0.01 0.00 0.02 0.01 -0.08 0.00 -0.00 0.00 -0.07 -0.00 0.00 0.07 0.01 0.03 0.02 -0.08 0.03 -0.02 0.08 -0.03 -0.00 0.01 -0.07 -0.16 -0.08 -0.22 0.18 0.10 -0.07 0.14 0.07 -0.20 -0.16 -0.11 0.08 -0.03 -0.08 -0.16 -0.16 0.16 0.07 0.04 0.07 -0.14 0.15 -0.16 0.04 -0.04 -0.07 0.04 0.05 0.04 0.21 0.32 -0.04 -0.13 -0.16 0.19 0.07 0.17 0.06 -0.12 0.14 -0.18 0.06 -0.16 -0.06 0.20 -0.31 0.05 0.02 0.00 -0.04 0.02 -0.03 0.01 0.02 0.03 0.02 0.03 -0.03 0.03 0.03 0.02 -0.03 -0.03 0.02 -0.03 -0.03 -0.02 0.02 -0.05 -0.00 0.00 0.03 0.04 0.01 0.03 -0.04 -0.00 -0.05 0.07 -0.05 -0.03 -0.06 0.06 -0.01 -0.00 -0.00 0.01 -0.01 -0.00 0.01 0.01 0.00 0.01 -0.03 -0.01 0.01 0.03 0.01 -0.10 0.00 -0.00 0.01 -0.11 -0.00 0.02 0.11 0.01 0.04 -0.01 0.02 0.03 0.01 -0.02 -0.04 -0.00 0.01 0.02 0.30 0.18 0.16 -0.19 0.00 0.03 -0.28 -0.15 0.16 0.18 0.02 -0.17 -0.10 0.16 0.12 0.06 -0.14 -0.15 0.08 -0.15 0.11 -0.07 0.14 0.07 -0.06 -0.13 0.08 0.07 0.06 -0.05 0.13 -0.14 -0.01 0.19 -0.12 -0.21 -0.22 0.10 0.00 -0.18 0.12 -0.19 0.21 -0.08 -0.07 -0.08 0.11 -0.00 -0.00 0.00 -0.01 0.01 -0.00 0.00 0.01 0.00 0.04 -0.03 0.04 -0.04 -0.04 0.04 -0.04 0.03 -0.04 0.04 0.03 -0.04 0.00 -0.02 0.01 0.03 0.05 0.02 -0.03 0.06 0.02 -0.09 0.05 0.05 0.10 0.06 0.04 0.00 -0.08 -0.02 0.02 -0.07 -0.02 -0.02 -0.07 -0.02 -0.03 -0.03 -0.02 0.03 -0.04 -0.02 0.01 -0.02 -0.01 -0.04 0.03 0.01 0.04 0.01 0.01 0.08 0.01 -0.05 -0.08 0.01 -0.05 0.00 -0.02 -0.00 -0.08 0.13 0.15 -0.02 -0.07 0.09 0.07 0.17 0.18 -0.01 -0.10 0.09 -0.13 -0.14 0.11 -0.00 -0.06 -0.01 0.15 -0.16 0.14 -0.02 -0.05 -0.04 -0.06 0.02 -0.02 0.05 0.01 -0.01 0.12 0.40 -0.19 -0.11 0.09 0.02 -0.17 -0.09 0.15 0.11 0.12 0.01 0.19 -0.13 0.16 -0.10 0.42 -0.21 0.02 0.00 -0.03 -0.01 0.01 -0.01 -0.01 -0.01 -0.01 -0.01 -0.00 0.00 0.01 0.00 -0.00 -0.00 0.01 0.01 -0.00 0.00 0.01 -0.00 -0.00 -0.00 0.02 -0.00 -0.03 -0.01 -0.01 -0.02 -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 -0.00 -0.00 -0.00 -0.01 0.06 0.00 -0.00 0.05 -0.00 -0.02 0.09 0.00 0.02 -0.14 -0.00 0.03 -0.12 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.01 0.05 -0.01 0.02 0.02 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 -0.00 0.00 -0.02 -0.01 0.02 0.01 -0.01 -0.00 0.01 -0.01 0.01 -0.00 -0.00 -0.00 -0.01 -0.16 0.72 0.01 -0.13 0.61 0.01 0.04 -0.02 -0.01 0.01 -0.00 -0.02 -0.01 0.01 0.00 0.00 0.00 0.01 -0.00 0.01 -0.01 0.02 -0.01 -0.00 -0.00 0.01 0.01 -0.02 0.01 -0.01 -0.01 -0.01 -0.09 0.07 -0.08 0.09 0.07 -0.07 0.08 -0.08 0.09 -0.09 -0.08 0.08 0.00 0.01 0.00 -0.04 -0.12 -0.06 0.04 -0.12 -0.06 -0.11 -0.01 0.05 0.11 -0.01 0.05 0.00 0.21 -0.04 -0.00 -0.06 -0.01 0.00 -0.06 -0.01 0.06 0.13 0.07 -0.07 0.13 0.07 0.00 0.02 -0.01 0.08 -0.05 0.01 -0.08 -0.05 0.01 0.08 0.02 -0.04 -0.08 0.02 -0.05 0.00 0.04 -0.00 -0.08 0.09 0.14 -0.02 -0.10 0.06 0.08 0.09 0.14 0.02 -0.10 0.06 -0.15 -0.12 0.14 0.03 -0.07 -0.03 0.15 -0.12 0.15 -0.03 -0.06 -0.03 0.04 -0.04 -0.13 -0.04 -0.03 -0.16 0.09 0.34 -0.18 -0.07 0.12 -0.02 -0.15 -0.09 0.12 0.07 0.12 -0.02 0.15 -0.09 0.12 -0.08 0.34 -0.18 -0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.01 0.01 -0.00 0.00 0.01 -0.01 0.00 0.01 0.01 0.00 -0.00 -0.00 -0.00 -0.02 -0.01 0.02 -0.02 0.00 -0.02 0.01 -0.00 -0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.02 -0.04 0.00 -0.02 0.05 0.02 -0.00 0.01 0.00 -0.01 0.11 -0.00 0.02 -0.13 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.01 0.00 0.01 -0.01 -0.01 -0.00 0.01 -0.00 0.00 0.01 0.01 -0.00 -0.01 0.00 0.01 0.01 -0.01 -0.00 0.00 0.00 0.01 -0.01 0.01 -0.00 -0.00 -0.00 -0.00 0.13 -0.62 -0.00 -0.16 0.73 -0.00 -0.02 0.01 0.00 -0.01 0.00 0.01 0.01 -0.01 0.00 0.01 -0.00 0.01 -0.01 0.01 -0.00 0.02 -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 -0.00 0.15 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.08 -0.07 0.05 -0.08 0.07 -0.05 0.13 -0.00 0.00 -0.05 -0.04 0.01 -0.05 0.04 -0.01 -0.01 -0.01 -0.01 -0.01 0.01 0.01 0.02 -0.00 -0.00 -0.07 0.11 0.02 -0.07 -0.11 -0.02 0.08 0.02 -0.02 0.08 -0.02 0.03 0.01 -0.00 -0.00 -0.21 -0.07 0.25 0.05 -0.10 -0.01 -0.20 0.07 -0.25 0.05 0.10 0.01 -0.20 -0.05 0.23 0.08 -0.09 -0.04 -0.19 0.05 -0.24 0.08 0.09 0.04 -0.09 0.11 -0.00 -0.09 -0.11 -0.00 0.04 0.26 -0.17 -0.03 0.17 -0.07 -0.15 -0.13 0.10 -0.03 -0.18 0.07 -0.15 0.13 -0.10 0.04 -0.26 0.17 0.00 0.00 -0.00 0.00 0.00 -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 0.04 -0.03 -0.00 0.00 0.01 0.00 0.01 0.01 0.05 -0.04 -0.06 -0.05 -0.04 -0.06 -0.00 -0.01 0.01 -0.13 -0.13 0.13 0.12 -0.13 0.13 -0.00 -0.02 -0.01 0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.05 0.16 -0.05 -0.05 0.16 -0.05 -0.00 0.00 0.01 0.13 -0.03 -0.15 0.09 -0.04 -0.08 -0.12 -0.03 -0.15 -0.08 -0.04 -0.08 -0.16 -0.16 0.14 -0.24 -0.15 0.22 0.15 -0.16 0.14 0.23 -0.14 0.22 0.02 0.01 0.00 -0.02 0.01 0.01 0.03 0.01 -0.01 0.16 0.17 -0.13 0.17 0.21 -0.16 -0.15 0.16 -0.13 -0.16 0.21 -0.15 -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 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.03 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.07 0.01 0.07 -0.07 -0.01 -0.07 0.02 -0.00 0.00 0.12 0.13 -0.12 0.12 -0.13 0.13 0.00 -0.01 -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 -0.04 -0.15 0.04 -0.05 0.16 -0.04 -0.00 -0.00 0.01 -0.16 -0.04 0.13 -0.15 0.01 0.12 -0.16 0.03 -0.14 -0.15 -0.01 -0.13 0.14 0.14 -0.14 0.20 0.14 -0.19 0.15 -0.14 0.15 0.21 -0.15 0.21 -0.00 0.03 -0.00 -0.00 -0.02 -0.01 -0.00 0.03 -0.00 -0.16 -0.18 0.14 -0.15 -0.18 0.16 -0.17 0.18 -0.15 -0.15 0.19 -0.16 -0.00 -0.03 0.00 0.10 0.03 -0.25 -0.03 0.09 -0.09 -0.03 -0.06 -0.11 -0.01 0.00 -0.01 -0.01 -0.00 0.01 0.01 -0.01 0.00 0.01 0.01 -0.01 -0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 0.01 0.00 0.00 -0.00 -0.00 0.01 -0.00 0.01 -0.01 0.01 -0.01 -0.00 -0.00 0.00 -0.01 0.01 -0.01 0.03 0.04 0.01 0.03 -0.04 -0.02 0.00 0.03 -0.15 0.01 0.02 0.06 0.02 -0.05 0.05 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.10 -0.11 0.81 0.01 0.01 -0.00 0.01 0.00 -0.01 0.02 -0.01 0.02 0.02 -0.00 0.02 -0.00 -0.00 0.01 -0.01 -0.00 0.01 -0.02 0.01 -0.02 -0.02 0.01 -0.02 0.01 0.09 -0.28 -0.01 0.03 -0.31 0.00 0.00 -0.00 0.00 0.01 -0.00 0.00 0.00 -0.00 0.01 -0.01 0.01 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 -0.02 -0.00 0.03 -0.07 0.02 -0.03 -0.06 -0.03 0.01 -0.00 0.01 -0.02 -0.00 0.01 -0.01 0.01 -0.01 0.01 0.01 -0.01 0.00 0.14 -0.07 0.01 0.00 -0.00 -0.01 0.01 -0.00 -0.14 -0.02 0.09 0.13 -0.01 0.09 -0.00 0.02 0.01 0.06 -0.10 -0.03 -0.06 -0.10 -0.03 -0.02 -0.03 -0.01 0.03 -0.04 -0.01 -0.00 0.02 0.01 -0.01 -0.02 -0.00 0.01 -0.03 -0.01 -0.04 0.05 0.02 0.04 0.05 0.02 -0.01 0.25 0.03 0.05 0.12 0.01 -0.11 -0.05 0.11 -0.05 0.12 0.01 0.11 -0.06 0.12 0.22 -0.08 -0.25 0.12 -0.01 -0.15 -0.21 -0.08 -0.26 -0.12 -0.01 -0.16 0.04 0.00 0.01 -0.02 -0.02 0.03 -0.07 -0.25 0.11 0.17 -0.00 -0.09 0.16 0.11 -0.19 -0.17 0.00 -0.10 -0.16 0.11 -0.19 0.07 -0.26 0.12 0.00 -0.03 -0.01 0.05 -0.12 0.03 -0.04 -0.10 -0.05 0.01 -0.00 0.01 -0.01 -0.00 0.02 -0.00 0.01 -0.00 0.01 0.01 -0.01 -0.00 -0.09 0.04 0.00 -0.00 -0.00 -0.01 0.00 -0.00 0.11 -0.01 -0.07 -0.11 -0.01 -0.07 -0.00 0.01 -0.00 -0.05 0.09 0.03 0.05 0.10 0.03 -0.03 -0.01 -0.00 0.04 -0.02 -0.01 -0.01 0.02 0.01 -0.04 -0.02 0.00 0.04 -0.05 -0.02 0.04 -0.05 -0.02 -0.04 -0.05 -0.02 -0.03 0.46 0.06 -0.05 -0.12 0.01 0.09 0.04 -0.10 0.06 -0.13 0.01 -0.08 0.04 -0.10 -0.19 0.08 0.22 -0.10 0.01 0.13 0.18 0.08 0.22 0.10 0.01 0.13 -0.05 -0.03 -0.00 0.09 -0.08 0.02 0.07 0.23 -0.11 -0.16 -0.00 0.08 -0.15 -0.10 0.17 0.16 -0.01 0.09 0.15 -0.11 0.18 -0.07 0.24 -0.11 -0.02 -0.00 0.01 -0.02 0.02 -0.01 -0.02 -0.02 -0.02 0.01 -0.00 0.01 0.01 0.00 -0.01 -0.00 0.01 -0.00 -0.00 -0.00 0.00 0.01 -0.00 0.00 0.01 0.02 0.01 0.01 -0.02 -0.01 0.05 -0.09 -0.08 0.05 0.09 0.08 -0.04 0.00 -0.00 -0.03 0.12 0.07 -0.02 -0.12 -0.07 -0.04 -0.05 -0.02 -0.04 0.05 0.02 0.07 0.00 -0.00 -0.00 -0.06 -0.01 0.00 0.05 0.01 0.03 -0.07 -0.05 0.02 0.06 0.05 0.10 0.01 0.02 0.08 -0.02 -0.03 -0.00 -0.14 -0.00 0.07 0.02 0.03 -0.01 0.14 0.00 -0.13 0.02 0.09 -0.22 0.10 0.22 -0.13 -0.02 -0.09 -0.21 -0.10 -0.23 -0.09 -0.11 -0.02 -0.09 0.11 0.01 0.15 0.30 -0.09 -0.22 -0.11 0.17 -0.11 -0.02 0.20 -0.21 0.11 -0.17 -0.10 0.02 -0.20 0.14 -0.29 0.09 -0.05 -0.01 0.04 -0.06 0.06 -0.03 -0.07 -0.07 -0.05 0.04 -0.01 0.04 0.04 0.01 -0.03 -0.02 0.03 -0.01 -0.02 -0.02 0.01 0.02 0.00 -0.00 0.02 0.03 -0.00 0.02 -0.03 0.00 -0.03 0.05 0.07 -0.03 -0.05 -0.07 0.03 0.00 0.00 0.01 -0.07 -0.05 0.01 0.08 0.06 -0.11 -0.14 -0.05 -0.11 0.13 0.04 0.15 0.00 -0.00 -0.04 -0.13 -0.02 -0.04 0.12 0.02 -0.01 0.04 0.04 -0.01 -0.04 -0.04 0.32 0.02 0.07 -0.09 -0.04 0.05 0.01 0.13 -0.02 -0.09 0.03 -0.05 0.01 -0.13 0.01 0.07 0.01 -0.03 0.16 -0.08 -0.15 0.07 -0.00 0.04 0.16 0.09 0.16 -0.28 -0.27 -0.06 -0.28 0.27 0.04 -0.10 -0.17 0.04 0.13 0.09 -0.12 0.05 -0.02 -0.11 0.14 -0.10 0.13 0.05 0.01 0.13 -0.10 0.18 -0.05 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.02 -0.01 0.02 0.03 0.01 -0.02 -0.02 0.04 -0.02 -0.02 -0.04 0.02 -0.04 -0.00 0.00 0.00 0.02 0.02 0.00 -0.02 -0.02 -0.03 0.02 -0.04 -0.03 -0.02 0.03 0.04 -0.00 -0.00 0.03 -0.01 0.03 0.03 0.01 -0.03 -0.03 -0.18 -0.05 -0.04 0.18 0.05 -0.02 0.00 -0.00 0.00 0.12 0.02 0.00 -0.12 -0.02 -0.02 0.01 -0.02 -0.02 -0.01 0.02 0.03 -0.00 0.01 0.08 0.15 -0.02 -0.05 -0.12 0.08 0.08 -0.14 0.02 -0.05 0.12 -0.08 0.05 -0.08 -0.09 -0.07 0.07 0.03 0.04 0.08 0.09 -0.07 -0.07 -0.04 0.44 0.36 0.07 0.45 -0.36 -0.08 0.03 -0.03 0.05 0.00 -0.08 0.04 0.07 0.09 -0.03 0.00 0.08 -0.04 0.07 -0.09 0.03 0.03 0.03 -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 0.01 -0.00 0.00 0.01 -0.00 0.00 0.12 0.01 -0.00 0.00 0.00 0.00 0.00 0.00 -0.06 -0.10 -0.06 0.06 -0.10 -0.06 0.00 0.01 0.02 0.04 0.07 0.08 -0.04 0.07 0.08 -0.01 -0.02 -0.01 0.01 -0.02 -0.01 -0.00 0.00 0.00 0.01 -0.00 -0.00 -0.01 -0.00 -0.00 -0.02 -0.04 -0.06 0.02 -0.04 -0.06 -0.00 -0.02 -0.00 0.16 0.16 -0.03 -0.09 -0.30 0.10 -0.16 0.15 -0.03 0.08 -0.29 0.10 0.01 -0.10 -0.12 -0.20 0.20 0.15 -0.01 -0.10 -0.12 0.19 0.19 0.15 0.06 0.02 0.01 -0.06 0.02 0.01 0.15 0.15 0.02 -0.15 -0.21 0.18 0.03 0.13 0.09 0.15 -0.21 0.18 -0.03 0.13 0.09 -0.15 0.15 0.01 0.00 0.00 0.00 -0.00 0.01 -0.00 0.00 0.01 0.00 0.01 -0.00 0.01 -0.01 -0.00 0.01 -0.01 0.01 -0.01 0.01 0.01 -0.01 0.00 0.19 -0.11 0.00 0.01 0.00 -0.00 0.01 0.00 0.02 -0.12 0.09 -0.02 -0.12 0.09 0.00 0.10 0.05 -0.08 0.05 -0.04 0.08 0.05 -0.04 -0.04 -0.08 -0.03 0.04 -0.08 -0.03 -0.00 0.03 0.01 0.02 -0.02 -0.00 -0.02 -0.02 -0.01 0.06 -0.03 0.02 -0.06 -0.03 0.02 -0.00 -0.04 -0.01 -0.05 -0.27 -0.04 -0.02 0.18 -0.10 0.06 -0.28 -0.04 0.02 0.20 -0.10 -0.04 0.19 0.11 0.10 -0.13 -0.02 0.04 0.19 0.12 -0.10 -0.13 -0.03 0.29 0.12 0.04 -0.29 0.12 0.04 -0.03 0.11 -0.12 -0.05 0.14 -0.04 -0.14 -0.17 0.10 0.05 0.14 -0.05 0.14 -0.18 0.10 0.03 0.11 -0.13 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.04 -0.00 0.00 -0.00 -0.01 -0.01 -0.00 0.01 0.01 -0.08 0.02 -0.06 -0.09 -0.02 0.06 0.12 0.00 0.00 0.07 -0.03 0.06 0.07 0.03 -0.05 0.03 0.04 0.02 0.03 -0.04 -0.02 0.01 -0.00 0.00 -0.04 -0.01 -0.00 -0.04 0.01 0.00 -0.05 0.02 -0.04 -0.05 -0.01 0.04 0.01 0.00 -0.00 0.04 0.25 0.08 -0.06 -0.28 0.14 0.04 -0.24 -0.08 -0.06 0.28 -0.14 0.03 -0.20 -0.12 -0.09 0.16 0.02 0.03 0.19 0.13 -0.09 -0.16 -0.02 -0.29 -0.14 -0.03 -0.29 0.14 0.04 0.07 -0.05 0.10 0.01 -0.17 0.08 0.13 0.19 -0.06 0.00 0.17 -0.08 0.12 -0.18 0.06 0.07 0.04 -0.10 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.00 0.02 -0.00 0.00 0.09 -0.02 -0.02 -0.02 0.00 0.02 -0.02 0.00 -0.00 -0.04 0.01 0.00 -0.04 0.01 -0.00 -0.13 -0.01 -0.03 0.02 -0.02 0.04 0.02 -0.02 0.10 0.04 0.01 -0.10 0.03 0.01 -0.00 0.02 0.00 -0.02 0.03 0.01 0.02 0.03 0.01 0.03 -0.01 0.02 -0.03 -0.01 0.02 0.00 0.01 0.00 0.10 -0.00 -0.08 -0.08 -0.01 0.04 -0.10 -0.00 -0.09 0.09 -0.01 0.05 0.09 0.12 -0.07 -0.06 -0.10 0.09 -0.10 0.13 -0.08 0.06 -0.11 0.10 -0.54 -0.25 -0.05 0.54 -0.25 -0.05 -0.04 0.03 -0.06 -0.01 0.09 -0.03 -0.06 -0.10 0.03 0.01 0.10 -0.04 0.06 -0.10 0.03 0.04 0.02 -0.06 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.01 -0.00 0.01 0.01 0.00 -0.01 -0.00 0.01 -0.01 -0.00 -0.01 0.00 -0.03 0.00 -0.00 -0.01 -0.02 -0.01 -0.01 0.02 0.01 0.00 0.01 -0.03 0.00 -0.01 0.03 0.07 -0.00 0.00 -0.03 0.01 -0.05 -0.03 -0.01 0.05 0.02 -0.01 0.00 0.02 0.01 -0.00 0.00 -0.00 -0.00 -0.02 0.01 0.00 -0.02 -0.01 -0.00 0.04 0.00 0.05 0.04 -0.00 -0.05 -0.01 0.00 -0.00 0.13 0.07 -0.13 -0.25 -0.15 0.23 0.12 -0.07 0.13 -0.24 0.14 -0.24 0.17 0.18 -0.13 -0.22 -0.20 0.24 0.16 -0.17 0.12 -0.21 0.20 -0.24 -0.13 -0.04 -0.01 -0.12 0.04 0.01 -0.10 -0.03 -0.08 0.03 0.15 -0.07 -0.09 -0.17 0.00 0.03 -0.15 0.07 -0.08 0.17 -0.00 -0.10 0.03 0.07 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 -0.01 0.00 -0.00 -0.03 0.04 0.01 0.01 0.00 -0.01 0.01 0.00 -0.01 0.01 -0.04 0.01 0.01 -0.04 -0.00 0.02 0.00 -0.01 0.00 -0.04 0.01 0.00 -0.04 -0.04 0.01 -0.00 0.04 0.01 -0.00 0.00 -0.03 -0.00 0.01 -0.00 -0.00 -0.01 -0.00 -0.00 0.04 0.00 0.05 -0.04 0.00 0.05 -0.00 0.01 0.00 0.10 0.12 -0.06 -0.18 -0.14 0.18 -0.09 0.12 -0.06 0.18 -0.14 0.18 0.19 0.14 -0.17 -0.25 -0.19 0.28 -0.19 0.14 -0.18 0.25 -0.20 0.29 0.18 0.09 0.01 -0.18 0.09 0.01 -0.09 -0.03 -0.06 0.03 0.14 -0.07 -0.07 -0.16 -0.00 -0.03 0.14 -0.07 0.07 -0.16 -0.00 0.10 -0.03 -0.06 -0.02 -0.00 0.02 -0.03 0.03 -0.01 -0.04 -0.03 -0.02 -0.03 0.00 -0.03 -0.03 -0.00 0.02 0.02 -0.07 0.02 0.02 0.05 -0.02 0.01 0.00 -0.00 0.02 0.04 0.00 0.01 -0.03 0.00 -0.01 -0.00 -0.01 -0.01 0.00 0.01 0.05 -0.00 0.00 0.00 0.00 -0.01 0.00 -0.00 0.01 0.01 0.15 0.04 0.02 -0.14 -0.04 -0.29 -0.01 0.01 -0.02 -0.02 -0.01 -0.04 0.03 0.01 0.01 0.00 0.01 0.01 -0.00 -0.01 0.34 0.00 0.02 -0.01 -0.01 -0.02 -0.06 -0.09 0.08 -0.01 0.00 0.01 -0.06 0.09 -0.08 0.02 0.02 -0.02 -0.07 -0.03 0.07 0.02 -0.02 0.02 -0.08 0.04 -0.08 0.52 0.27 0.05 0.50 -0.26 -0.05 -0.02 -0.01 -0.01 0.00 0.02 -0.00 -0.02 -0.03 0.00 0.00 -0.02 0.00 -0.02 0.03 0.00 -0.02 0.02 0.01 -0.00 0.01 0.00 0.00 0.01 -0.00 -0.01 0.01 0.00 0.11 0.00 0.11 -0.11 0.00 0.11 -0.05 0.19 -0.06 0.05 0.20 -0.06 0.00 -0.08 0.07 -0.09 -0.22 -0.07 0.09 -0.23 -0.07 0.00 0.04 -0.06 -0.01 0.04 -0.05 0.00 0.30 0.01 0.03 -0.01 -0.03 -0.02 -0.01 -0.02 0.19 -0.13 -0.00 -0.19 -0.14 -0.01 -0.02 0.29 0.04 -0.16 -0.12 -0.01 0.16 -0.12 -0.01 0.00 0.02 0.02 -0.00 0.01 0.02 0.02 -0.08 -0.02 -0.10 0.10 0.18 -0.15 -0.07 0.12 0.09 0.09 0.17 0.14 -0.05 0.11 0.03 -0.01 -0.03 -0.20 -0.09 0.19 -0.02 -0.01 -0.02 0.16 -0.07 0.15 0.07 -0.01 0.03 0.00 -0.05 0.04 -0.05 -0.07 0.01 0.05 0.03 -0.02 -0.02 -0.06 -0.04 -0.04 0.02 -0.02 0.01 -0.04 -0.03 0.04 -0.06 0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.02 0.00 0.02 0.02 -0.00 -0.02 -0.01 0.03 -0.01 -0.01 -0.03 0.01 -0.07 -0.00 -0.00 -0.02 -0.04 -0.02 -0.02 0.04 0.01 0.04 0.00 0.02 0.05 -0.00 -0.02 0.08 0.00 0.00 -0.06 -0.00 0.03 -0.06 0.00 -0.02 0.04 0.00 0.01 0.03 -0.00 -0.01 -0.03 0.00 0.00 -0.02 0.01 0.00 -0.02 -0.01 -0.00 0.00 -0.01 -0.03 0.00 0.01 0.03 0.04 -0.00 0.00 0.22 -0.01 -0.26 -0.17 -0.01 0.15 0.21 0.02 0.26 -0.19 0.01 -0.18 -0.06 0.05 0.10 0.35 0.12 -0.36 -0.09 -0.04 -0.13 0.34 -0.12 0.36 -0.06 -0.00 -0.01 -0.07 0.00 0.01 0.04 0.06 -0.03 -0.08 -0.03 0.04 0.01 0.06 0.05 -0.08 0.04 -0.05 0.01 -0.06 -0.04 0.04 -0.05 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 -0.01 0.00 -0.00 0.04 0.01 -0.00 0.00 0.00 -0.00 0.01 0.00 0.04 -0.01 -0.00 -0.04 -0.01 -0.01 0.00 -0.01 0.00 0.04 0.01 -0.06 -0.05 0.01 -0.07 -0.00 0.00 -0.00 0.01 0.00 -0.00 -0.00 -0.01 -0.00 0.01 0.01 0.00 -0.01 0.00 0.00 -0.03 0.03 0.00 0.03 0.03 0.01 0.00 0.00 0.00 -0.03 -0.08 0.00 -0.32 -0.09 0.28 0.05 -0.08 0.03 0.31 -0.09 0.28 -0.34 -0.12 0.35 -0.04 -0.06 0.04 0.33 -0.13 0.37 0.07 -0.06 0.06 -0.03 -0.01 -0.00 0.02 -0.01 -0.00 -0.04 -0.10 0.05 0.05 -0.08 0.03 0.01 -0.00 -0.07 -0.05 -0.08 0.02 -0.01 -0.00 -0.08 0.04 -0.11 0.05 -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 0.02 0.01 -0.02 0.01 0.01 0.02 -0.01 -0.00 -0.00 0.00 0.01 0.03 0.01 0.01 -0.03 -0.01 -0.04 0.01 0.01 -0.04 -0.01 -0.01 0.02 -0.00 -0.00 -0.06 -0.01 0.06 -0.05 0.01 -0.06 0.01 -0.01 -0.00 0.01 0.01 0.00 -0.01 -0.00 -0.00 -0.01 0.01 0.00 -0.01 -0.01 -0.00 0.03 -0.03 -0.01 0.03 0.03 0.00 0.00 0.00 0.00 0.08 0.06 -0.11 0.25 0.01 -0.18 0.05 -0.05 0.09 0.25 -0.01 0.20 0.38 0.17 -0.38 0.09 0.08 -0.10 0.36 -0.16 0.38 0.06 -0.07 0.08 -0.04 -0.01 0.00 -0.05 0.02 -0.00 0.04 0.13 -0.07 -0.06 0.09 -0.03 -0.01 0.00 0.08 -0.06 -0.09 0.03 -0.00 -0.00 -0.07 0.03 -0.12 0.06 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 -0.01 0.00 -0.02 0.00 -0.00 -0.02 0.00 0.00 0.02 -0.03 0.01 0.02 0.01 -0.01 0.03 0.01 -0.03 -0.01 -0.00 0.03 -0.01 -0.00 0.00 0.01 0.00 0.07 0.01 -0.02 -0.07 0.01 -0.03 0.01 -0.02 -0.00 -0.01 -0.02 -0.00 -0.00 0.02 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.01 0.02 0.01 0.02 0.02 0.00 -0.00 -0.00 -0.26 -0.07 0.26 0.27 0.07 -0.25 0.26 -0.08 0.27 -0.25 0.07 -0.24 -0.01 -0.08 -0.02 -0.30 -0.07 0.30 0.04 -0.10 0.01 0.29 -0.08 0.31 -0.08 -0.04 -0.01 0.08 -0.04 -0.01 -0.01 -0.06 0.04 0.06 -0.01 -0.01 -0.02 -0.04 -0.03 -0.07 -0.02 -0.01 0.02 -0.04 -0.04 0.02 -0.07 0.05 -0.01 -0.00 0.00 -0.01 0.01 -0.00 -0.01 -0.00 -0.00 0.10 0.02 0.10 0.11 -0.02 -0.10 -0.04 0.14 -0.04 -0.04 -0.15 0.04 0.00 -0.00 0.00 -0.08 -0.22 -0.08 -0.09 0.23 0.09 -0.02 -0.01 -0.01 -0.02 0.01 0.00 -0.02 0.01 0.00 0.01 0.01 0.03 0.02 -0.01 -0.02 -0.00 0.07 0.02 -0.01 -0.08 -0.02 -0.02 0.01 0.00 -0.00 -0.03 0.00 -0.00 0.02 -0.00 0.01 -0.01 -0.00 0.01 0.00 0.00 0.05 -0.00 0.00 -0.19 -0.06 0.18 0.28 0.07 -0.26 -0.19 0.07 -0.19 0.30 -0.08 0.28 0.18 0.04 -0.19 -0.12 0.02 0.11 0.15 -0.03 0.18 -0.14 -0.01 -0.13 0.19 0.08 0.00 0.21 -0.09 -0.00 0.02 0.00 -0.00 -0.02 0.02 0.01 -0.04 -0.02 0.05 -0.01 -0.01 -0.01 -0.04 0.03 -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 -0.10 -0.02 -0.10 0.09 -0.02 -0.09 0.04 -0.12 0.04 -0.04 -0.11 0.03 0.00 -0.05 0.04 0.08 0.21 0.09 -0.08 0.20 0.08 0.01 0.03 -0.02 -0.01 0.02 -0.02 0.00 0.23 0.03 -0.03 -0.01 0.01 0.03 -0.01 0.01 0.10 -0.19 -0.03 -0.10 -0.19 -0.03 0.00 0.20 0.03 -0.08 -0.04 -0.01 0.08 -0.04 -0.01 0.01 -0.01 -0.00 -0.01 -0.01 -0.00 -0.00 -0.03 -0.00 0.11 0.06 -0.12 -0.20 -0.11 0.21 -0.09 0.06 -0.10 0.17 -0.10 0.19 0.05 0.05 -0.03 0.12 0.03 -0.13 -0.05 0.05 -0.04 -0.11 0.03 -0.12 -0.34 -0.19 -0.01 0.34 -0.19 -0.00 -0.00 0.03 -0.03 -0.03 0.02 0.00 0.01 0.01 0.01 0.03 0.02 0.00 -0.01 0.01 0.01 0.00 0.03 -0.03 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.07 -0.00 -0.00 0.00 0.00 0.01 0.00 -0.00 -0.01 -0.01 -0.00 0.02 -0.01 0.00 -0.02 0.04 0.00 0.00 0.02 0.01 -0.01 0.01 -0.01 0.01 0.05 -0.03 -0.00 0.05 0.03 0.00 -0.04 0.00 0.00 -0.02 0.02 0.00 -0.01 -0.02 -0.00 0.03 0.06 -0.03 0.04 -0.07 0.04 0.02 0.00 0.00 0.04 -0.02 -0.07 0.19 0.07 -0.16 0.02 0.02 0.06 0.18 -0.07 0.16 -0.04 -0.03 0.04 -0.06 -0.01 0.06 -0.03 0.02 -0.03 -0.05 0.01 -0.05 -0.14 -0.04 -0.01 -0.14 0.04 0.01 -0.06 -0.30 0.06 -0.09 -0.19 0.24 -0.25 -0.18 0.08 -0.11 0.23 -0.30 -0.31 0.22 -0.11 -0.07 0.38 -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 0.01 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.01 0.01 -0.00 0.01 -0.00 0.00 0.00 0.01 0.01 -0.02 -0.02 0.02 -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 -0.05 -0.08 0.05 0.05 -0.07 0.04 -0.00 0.00 0.00 0.06 -0.00 -0.08 0.02 -0.03 0.00 -0.05 -0.01 -0.09 -0.05 -0.02 -0.02 -0.06 -0.01 0.06 -0.04 -0.01 0.05 0.06 -0.01 0.07 0.05 -0.01 0.05 0.01 0.01 0.00 0.01 -0.00 -0.00 0.08 0.41 -0.06 0.15 0.23 -0.33 0.34 0.22 -0.14 -0.12 0.19 -0.28 -0.28 0.19 -0.12 -0.07 0.34 -0.05 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.01 -0.00 -0.01 0.00 -0.01 0.00 0.00 0.01 -0.00 0.08 0.00 0.00 -0.00 0.01 -0.01 -0.00 -0.01 0.01 0.02 0.01 -0.04 0.02 -0.01 0.04 -0.04 -0.00 -0.00 -0.04 -0.04 0.04 -0.04 0.04 -0.04 -0.08 0.03 0.00 -0.07 -0.03 -0.00 0.06 0.00 -0.00 0.03 -0.03 -0.00 0.02 0.03 0.01 0.04 0.04 -0.03 0.04 -0.05 0.04 -0.04 -0.00 -0.00 -0.13 0.02 0.18 -0.27 -0.07 0.21 -0.11 -0.03 -0.17 -0.25 0.07 -0.21 0.16 0.06 -0.15 0.13 0.04 -0.14 0.15 -0.06 0.16 0.12 -0.03 0.14 0.18 0.05 0.01 0.18 -0.05 -0.01 -0.05 -0.23 0.01 -0.12 -0.11 0.20 -0.19 -0.11 0.10 -0.12 0.11 -0.21 -0.20 0.12 -0.10 -0.05 0.24 -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 0.04 -0.01 -0.00 0.01 -0.01 0.00 0.00 -0.01 0.05 0.00 -0.05 -0.05 0.00 -0.06 0.00 -0.01 0.00 -0.02 -0.03 0.04 0.02 -0.03 0.04 -0.02 0.00 -0.00 0.02 0.00 -0.00 -0.00 0.01 0.00 0.02 0.00 0.00 -0.02 0.00 0.00 -0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 -0.00 -0.00 -0.36 -0.09 0.42 -0.25 -0.01 0.15 0.35 -0.08 0.43 0.24 -0.01 0.15 0.15 0.05 -0.14 0.06 0.06 -0.09 -0.15 0.05 -0.15 -0.06 0.05 -0.09 -0.05 -0.04 -0.01 0.04 -0.03 -0.01 0.04 0.09 -0.01 0.01 0.08 -0.08 0.07 0.07 0.02 -0.00 0.07 -0.07 -0.06 0.07 0.02 -0.04 0.08 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.05 -0.00 -0.05 0.05 -0.00 -0.04 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.05 -0.01 0.03 0.00 0.05 -0.04 0.00 0.05 0.02 -0.01 -0.01 -0.01 -0.01 -0.00 -0.00 -0.06 -0.01 -0.01 -0.01 0.01 0.00 -0.00 0.00 0.20 0.03 0.02 -0.19 0.04 0.02 -0.01 -0.18 -0.03 -0.19 0.03 -0.00 0.19 0.02 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.04 0.01 -0.11 -0.02 0.16 -0.08 0.05 0.02 0.04 -0.01 0.08 0.04 0.03 0.01 0.02 0.01 -0.02 0.02 0.01 -0.02 -0.00 0.00 -0.00 -0.01 0.01 -0.01 0.44 0.39 0.09 -0.46 0.39 0.09 0.02 0.01 0.01 0.00 0.02 -0.02 0.01 0.02 0.02 -0.00 0.01 -0.01 -0.00 0.01 0.01 -0.01 0.01 0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.01 -0.00 -0.01 0.00 -0.01 0.00 0.00 0.01 -0.00 0.10 0.00 0.00 -0.01 0.00 -0.01 -0.01 -0.00 0.02 -0.07 -0.00 0.05 -0.07 0.00 -0.05 -0.00 -0.00 -0.00 0.01 0.02 -0.02 0.01 -0.02 0.02 -0.07 0.04 0.00 -0.08 -0.04 -0.00 0.07 -0.01 -0.00 0.00 -0.03 -0.01 0.02 0.03 0.01 0.00 0.01 0.00 0.00 -0.01 -0.00 -0.04 0.00 -0.00 0.34 0.07 -0.45 0.18 -0.14 -0.02 0.35 -0.07 0.49 0.19 0.15 0.02 -0.09 -0.02 0.09 -0.02 -0.03 0.03 -0.10 0.02 -0.10 -0.03 0.02 -0.03 0.21 0.07 0.02 0.17 -0.04 -0.01 -0.05 -0.03 -0.03 -0.01 -0.05 0.06 -0.02 -0.05 -0.04 -0.01 0.05 -0.06 -0.02 0.05 0.05 -0.05 0.03 0.03 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.02 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 0.01 -0.00 0.00 0.00 -0.05 -0.00 0.00 0.03 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 0.00 0.00 -0.00 -0.01 0.01 0.01 -0.01 -0.01 -0.00 -0.01 0.00 0.00 -0.13 -0.18 -0.06 0.10 -0.16 0.06 -0.12 0.14 0.03 0.07 0.12 -0.05 0.15 0.33 0.25 -0.25 0.35 -0.12 0.10 -0.20 -0.15 -0.16 -0.22 0.07 0.00 -0.00 -0.00 0.00 0.00 0.00 0.07 0.17 0.00 0.23 -0.22 0.02 -0.07 -0.21 -0.19 0.15 0.13 0.00 -0.05 0.12 0.11 0.06 -0.11 -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 0.01 -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 0.00 0.00 -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 -0.01 0.01 0.01 0.01 0.02 0.01 0.00 0.00 -0.00 0.01 -0.01 -0.02 0.01 -0.02 -0.00 0.05 -0.08 -0.03 -0.05 -0.08 0.02 0.11 0.22 0.15 -0.16 0.23 -0.08 -0.18 0.33 0.23 0.24 0.35 -0.12 0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 0.13 -0.04 0.15 -0.17 0.04 -0.03 -0.17 -0.18 -0.23 -0.26 0.04 0.06 -0.24 -0.25 -0.04 0.20 -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 -0.01 0.00 0.00 0.01 -0.00 -0.01 0.00 -0.00 -0.00 0.01 -0.01 -0.00 -0.01 0.01 0.00 0.01 0.00 0.00 -0.01 -0.00 0.02 -0.00 0.00 -0.00 0.00 -0.02 -0.00 -0.00 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 0.00 0.00 0.00 -0.02 -0.01 -0.03 -0.02 0.01 0.03 -0.01 -0.00 0.00 -0.04 -0.09 -0.08 0.05 -0.10 0.05 -0.04 0.08 0.06 0.04 0.08 -0.04 -0.00 0.01 0.00 -0.02 -0.04 0.02 -0.01 -0.01 -0.00 -0.02 0.03 -0.02 0.02 0.01 0.00 0.02 -0.01 -0.00 0.32 -0.11 0.35 0.16 0.11 -0.23 -0.20 0.09 0.37 0.13 -0.11 0.21 -0.17 -0.09 -0.34 0.29 0.10 -0.31 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -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 -0.01 -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 0.02 -0.00 0.02 -0.02 -0.00 0.02 -0.00 0.00 0.00 -0.04 -0.02 0.02 0.02 -0.01 -0.01 0.02 -0.00 0.03 -0.01 0.01 -0.01 -0.01 -0.03 0.01 0.01 0.03 -0.01 0.01 -0.04 0.00 -0.01 0.02 -0.01 0.00 0.00 0.00 -0.00 0.00 0.00 -0.34 0.00 -0.33 -0.28 0.02 0.21 0.23 0.03 -0.24 0.28 -0.00 0.23 -0.23 0.02 -0.29 0.37 0.02 -0.35 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -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 0.03 -0.00 0.00 0.00 -0.01 0.00 0.00 0.01 -0.00 -0.00 -0.04 -0.00 -0.01 0.02 -0.00 -0.02 -0.00 -0.00 -0.02 0.02 0.01 -0.02 -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 -0.00 -0.00 0.00 -0.02 0.02 0.01 -0.02 -0.01 -0.00 0.01 -0.00 -0.00 0.19 0.27 0.11 -0.17 0.25 -0.09 0.13 -0.15 -0.02 -0.08 -0.11 0.03 -0.02 -0.09 -0.14 0.13 -0.13 0.02 0.01 0.02 0.08 0.06 0.06 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.17 0.22 0.09 0.36 -0.28 -0.03 -0.15 -0.27 -0.17 0.27 0.18 0.06 -0.14 0.18 0.05 0.17 -0.13 -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 -0.01 0.00 -0.00 -0.00 0.00 -0.01 -0.02 0.00 -0.00 0.01 -0.00 0.00 0.00 -0.00 0.01 -0.02 -0.01 -0.01 -0.03 -0.01 0.01 -0.00 -0.00 -0.01 0.02 0.01 0.02 0.04 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 -0.01 0.01 0.01 0.02 0.02 0.02 -0.00 -0.00 0.00 0.08 0.15 0.12 -0.11 0.18 -0.07 -0.17 0.26 0.15 0.17 0.28 -0.10 -0.07 -0.14 -0.10 0.13 -0.13 0.03 0.09 -0.19 -0.17 -0.19 -0.20 0.04 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.14 -0.05 0.13 -0.16 0.04 -0.00 -0.14 -0.19 -0.27 -0.27 0.02 0.07 -0.25 -0.25 -0.06 0.22 -0.02 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.01 0.00 -0.00 0.00 -0.00 -0.01 0.00 0.01 -0.02 0.00 -0.00 0.00 -0.00 0.01 0.01 -0.01 -0.00 -0.05 -0.00 -0.00 -0.03 -0.00 -0.01 -0.00 -0.00 0.02 -0.04 -0.02 -0.01 -0.02 -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 0.01 -0.01 -0.01 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.22 0.34 0.19 -0.20 0.36 -0.15 -0.15 0.24 0.16 0.15 0.28 -0.12 0.05 0.19 0.24 -0.21 0.21 -0.05 -0.01 0.08 0.13 0.11 0.10 -0.02 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.02 -0.13 0.03 -0.14 0.16 -0.04 0.04 0.15 0.15 0.09 0.10 -0.01 -0.04 0.09 0.08 0.02 -0.07 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.02 -0.00 0.02 0.02 0.00 -0.02 0.01 -0.03 0.01 0.01 0.03 -0.01 -0.07 -0.01 0.00 -0.04 0.04 -0.04 -0.03 -0.03 0.03 0.02 0.02 -0.01 0.02 -0.05 0.01 0.08 -0.00 0.00 -0.01 0.03 0.02 -0.01 -0.05 -0.02 -0.03 0.01 0.00 -0.02 -0.01 -0.00 0.02 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 0.01 -0.01 -0.01 -0.01 -0.02 -0.00 0.00 -0.16 -0.18 -0.01 0.11 -0.11 0.02 -0.27 0.34 0.10 0.20 0.29 -0.09 -0.08 -0.19 -0.17 0.16 -0.18 0.07 -0.10 0.26 0.25 0.24 0.26 -0.08 0.03 0.01 0.00 0.03 -0.01 -0.00 -0.01 0.09 -0.04 0.06 -0.09 0.03 0.01 -0.08 -0.12 0.12 0.15 -0.04 -0.01 0.13 0.17 -0.00 -0.14 0.05 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.06 -0.01 0.06 0.07 0.01 -0.06 0.03 -0.08 0.03 0.03 0.08 -0.03 -0.11 0.00 -0.00 -0.10 0.10 -0.10 -0.12 -0.10 0.11 0.01 -0.05 0.00 0.01 0.05 -0.00 0.15 0.00 0.00 0.01 -0.01 -0.01 0.02 0.01 0.01 -0.05 0.02 0.01 -0.04 -0.02 -0.01 0.05 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 0.01 0.00 0.00 -0.01 -0.00 0.00 0.01 0.00 -0.03 -0.00 -0.00 0.12 0.23 0.21 -0.09 0.35 -0.22 0.15 -0.26 -0.22 -0.11 -0.38 0.23 0.04 0.13 0.13 -0.14 0.14 -0.01 0.05 -0.14 -0.14 -0.16 -0.15 0.01 0.09 0.04 0.02 0.10 -0.05 -0.02 -0.01 -0.02 -0.01 -0.04 0.05 -0.01 0.02 0.04 0.04 -0.05 -0.05 0.01 0.02 -0.05 -0.04 -0.01 0.02 0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.16 0.02 -0.16 0.16 0.02 -0.15 -0.09 0.20 -0.08 0.09 0.19 -0.08 0.01 -0.04 0.00 0.31 -0.26 0.29 -0.31 -0.25 0.27 0.00 -0.00 -0.01 -0.00 -0.01 -0.01 -0.01 0.12 0.03 -0.00 -0.01 0.00 0.00 -0.01 0.00 -0.08 -0.04 -0.03 0.09 -0.04 -0.03 -0.00 -0.09 -0.01 0.11 0.06 0.01 -0.11 0.06 0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 0.04 0.10 0.07 -0.11 0.08 0.02 -0.05 0.12 0.09 0.12 0.12 -0.00 0.01 0.00 -0.00 0.02 0.01 -0.02 -0.01 0.01 0.00 -0.01 0.01 -0.02 -0.24 -0.13 -0.06 0.22 -0.12 -0.06 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 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.09 0.01 -0.08 -0.09 -0.01 0.08 -0.03 0.05 -0.03 -0.03 -0.05 0.03 -0.21 0.00 -0.00 0.17 -0.09 0.14 0.17 0.08 -0.13 0.02 -0.03 -0.00 0.02 0.03 0.00 0.32 -0.01 0.00 0.01 0.02 -0.00 0.01 -0.02 0.00 -0.10 0.10 0.01 -0.10 -0.09 -0.01 0.21 0.01 -0.00 -0.11 -0.10 -0.02 -0.10 0.09 0.02 -0.00 -0.01 0.00 -0.00 0.01 -0.00 -0.08 -0.00 -0.00 -0.01 0.04 0.14 -0.01 0.21 -0.16 -0.01 -0.05 -0.15 -0.01 -0.21 0.16 -0.02 -0.01 0.00 -0.01 -0.01 0.03 -0.02 0.01 -0.00 -0.01 0.01 -0.03 0.41 0.17 0.03 0.39 -0.16 -0.03 0.00 0.04 -0.02 0.00 -0.00 -0.00 0.02 -0.00 -0.01 0.00 0.00 0.00 0.02 0.00 0.01 -0.00 -0.04 0.02 0.00 0.01 0.00 0.01 0.00 0.00 -0.01 0.00 -0.00 -0.05 0.00 -0.04 0.06 0.00 -0.05 -0.01 -0.00 -0.01 0.01 -0.00 -0.01 0.00 0.04 -0.01 0.09 -0.01 0.06 -0.10 -0.01 0.06 0.01 -0.01 0.01 -0.01 -0.01 0.01 -0.01 -0.31 -0.05 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.10 0.20 0.03 0.11 0.20 0.03 -0.01 0.47 0.08 -0.12 -0.27 -0.05 0.12 -0.27 -0.05 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.06 -0.01 0.00 -0.02 -0.00 0.01 0.02 -0.01 -0.01 -0.01 0.00 -0.01 0.03 -0.02 -0.01 -0.00 0.01 0.01 -0.00 -0.01 0.01 -0.00 0.01 -0.01 -0.00 -0.00 0.41 -0.02 0.02 -0.41 -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 0.01 -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 -0.01 -0.01 0.01 -0.02 0.02 -0.01 -0.02 -0.02 0.01 -0.03 -0.00 -0.00 0.05 -0.04 0.03 0.05 0.04 -0.03 -0.00 -0.02 0.00 -0.00 0.02 -0.00 0.17 -0.00 0.00 0.00 0.01 -0.00 0.00 -0.01 0.00 -0.26 0.03 -0.01 -0.26 -0.03 0.01 -0.23 0.00 0.00 0.31 0.11 0.03 0.31 -0.11 -0.02 0.00 -0.00 -0.00 0.00 0.00 0.00 0.02 -0.00 0.00 0.05 0.05 0.02 -0.01 0.07 -0.07 0.05 -0.05 -0.02 -0.01 -0.07 0.07 -0.01 -0.00 -0.00 -0.00 -0.00 0.01 -0.01 0.00 0.00 -0.00 0.00 -0.01 -0.42 -0.29 -0.07 -0.41 0.28 0.07 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 0.01 -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 -0.00 0.00 -0.00 0.00 0.00 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 0.01 -0.04 0.01 -0.00 -0.00 0.00 0.01 -0.01 0.01 -0.02 -0.02 -0.03 -0.02 -0.01 0.01 0.02 -0.02 -0.03 -0.01 0.01 -0.01 0.01 0.01 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 0.16 -0.08 -0.17 0.15 0.17 0.22 -0.21 0.18 -0.14 -0.27 0.28 0.36 0.36 0.31 -0.23 -0.27 -0.14 -0.29 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -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 -0.01 0.02 -0.01 0.00 -0.00 -0.00 0.01 -0.01 0.01 -0.02 -0.02 -0.02 0.01 0.01 -0.00 -0.01 0.00 0.01 0.00 -0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.27 -0.14 -0.28 0.26 0.28 0.37 -0.35 0.31 -0.25 0.16 -0.17 -0.22 -0.21 -0.19 0.14 0.16 0.08 0.17 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.02 0.02 -0.00 0.02 0.01 -0.00 0.00 0.00 0.00 -0.04 -0.01 -0.00 -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 -0.00 0.01 0.00 0.00 0.01 0.00 -0.00 0.00 0.00 0.10 -0.09 0.07 -0.16 -0.18 -0.26 -0.10 -0.08 0.07 0.16 -0.16 -0.24 -0.25 0.21 -0.16 0.22 0.24 0.31 0.28 0.23 -0.17 -0.24 0.25 0.32 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.02 -0.01 -0.02 -0.03 -0.03 -0.04 0.03 -0.02 0.02 0.03 -0.03 -0.04 -0.03 -0.03 0.02 -0.03 -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 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 0.01 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.04 -0.02 0.00 0.04 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 0.01 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 0.05 -0.05 0.04 -0.07 -0.08 -0.11 0.04 0.04 -0.03 -0.06 0.06 0.08 -0.28 0.23 -0.18 0.27 0.30 0.39 -0.28 -0.23 0.17 0.28 -0.29 -0.37 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.05 -0.03 -0.05 -0.03 -0.03 -0.03 0.01 -0.00 0.01 -0.03 0.02 0.03 0.01 0.00 -0.01 0.05 0.03 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 -0.01 -0.04 -0.03 -0.01 0.03 0.03 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 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.18 0.16 -0.13 0.31 0.33 0.48 -0.15 -0.13 0.10 0.28 -0.28 -0.41 -0.17 0.15 -0.11 0.03 0.03 0.05 -0.13 -0.11 0.08 -0.01 0.01 0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 0.03 -0.01 -0.03 0.01 0.02 0.02 0.01 -0.01 0.01 0.02 -0.02 -0.02 0.01 0.01 -0.01 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 -0.03 -0.02 0.01 -0.04 -0.03 -0.00 -0.00 -0.00 -0.00 -0.02 -0.01 -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 -0.00 0.00 0.01 0.00 0.00 0.01 -0.00 -0.00 -0.00 -0.15 0.14 -0.11 0.22 0.23 0.34 0.19 0.17 -0.13 -0.29 0.30 0.43 -0.14 0.12 -0.09 0.14 0.16 0.21 0.17 0.15 -0.11 -0.14 0.14 0.19 -0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.02 -0.05 -0.01 -0.01 -0.02 -0.01 0.01 -0.01 0.01 -0.01 -0.01 0.01 0.01 -0.00 -0.05 -0.02 -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 -0.01 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 -0.00 0.03 -0.01 0.03 -0.04 -0.01 0.04 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.03 0.00 -0.02 0.03 0.00 -0.03 0.00 -0.00 0.00 0.04 -0.04 0.03 0.03 0.03 0.05 -0.08 -0.07 0.05 -0.02 0.02 0.03 -0.25 0.22 -0.16 -0.13 -0.15 -0.19 0.32 0.28 -0.19 0.18 -0.20 -0.25 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.02 0.12 0.15 0.18 0.18 -0.17 0.13 -0.17 0.19 0.23 -0.24 -0.22 0.16 -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 0.00 0.01 0.01 -0.00 0.00 -0.00 0.00 -0.04 0.01 -0.03 -0.03 -0.00 0.03 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.03 -0.00 0.03 0.03 0.00 -0.02 0.00 -0.00 -0.00 -0.13 0.13 -0.09 0.04 0.03 0.05 -0.12 -0.11 0.08 0.05 -0.04 -0.07 0.30 -0.27 0.19 0.16 0.18 0.23 0.23 0.20 -0.13 0.13 -0.14 -0.17 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 0.02 -0.17 -0.20 -0.24 -0.25 0.22 -0.17 -0.13 0.15 0.18 -0.19 -0.17 0.12 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 -0.02 -0.01 0.02 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.04 0.00 -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 0.05 -0.00 -0.05 -0.00 0.00 -0.00 0.02 -0.01 0.01 -0.02 -0.02 -0.03 0.21 0.20 -0.14 0.04 -0.04 -0.06 0.02 -0.02 0.02 0.01 0.02 0.02 -0.28 -0.25 0.17 -0.19 0.21 0.25 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 0.01 0.02 0.03 0.03 0.03 -0.03 0.02 -0.28 0.31 0.37 -0.34 -0.31 0.22 0.05 0.02 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 0.02 -0.01 0.02 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.04 0.00 -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 -0.04 -0.00 -0.05 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.22 0.21 -0.15 -0.04 -0.05 -0.06 -0.05 -0.04 0.03 0.01 -0.01 -0.02 0.28 -0.25 0.18 0.18 0.20 0.25 0.01 0.01 -0.01 0.01 -0.01 -0.02 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.06 0.02 0.04 0.27 0.31 0.37 0.32 -0.30 0.22 0.02 -0.02 -0.02 0.02 0.02 -0.01 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 -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 0.01 0.01 -0.05 -0.05 -0.05 0.00 -0.00 -0.00 -0.02 0.02 -0.01 -0.00 -0.00 -0.00 -0.03 -0.03 0.02 -0.02 0.02 0.03 0.02 -0.02 0.01 -0.01 -0.01 -0.02 0.08 0.07 -0.05 -0.03 0.04 0.05 -0.00 -0.00 0.00 0.00 0.00 0.00 0.16 -0.07 -0.16 -0.05 -0.04 -0.06 0.06 -0.05 0.05 -0.16 0.15 0.19 0.23 0.20 -0.17 0.54 0.26 0.58 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -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 0.05 -0.05 -0.05 -0.01 -0.01 -0.01 -0.00 -0.00 0.00 0.03 -0.03 0.02 0.02 0.02 0.03 -0.00 -0.00 0.00 -0.01 0.01 0.01 -0.08 0.07 -0.05 0.03 0.03 0.04 0.03 0.02 -0.02 -0.01 0.01 0.01 -0.00 0.00 0.00 0.00 0.00 0.00 -0.55 0.26 0.56 0.15 0.15 0.19 -0.23 0.20 -0.18 -0.04 0.04 0.05 0.07 0.06 -0.05 0.15 0.07 0.16 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.04 0.02 -0.04 0.04 0.02 -0.04 0.00 0.00 -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 -0.01 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 -0.00 0.41 -0.39 0.28 0.12 0.15 0.21 -0.38 -0.36 0.24 -0.12 0.14 0.19 0.12 -0.11 0.07 0.07 0.09 0.11 -0.10 -0.09 0.06 -0.07 0.07 0.09 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.01 -0.01 0.03 0.04 0.05 0.06 -0.05 0.04 -0.03 0.03 0.04 -0.05 -0.05 0.03 -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 -0.00 -0.00 -0.04 0.02 -0.04 -0.04 -0.02 0.04 0.00 -0.00 0.00 -0.02 0.00 -0.02 -0.02 -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 -0.01 0.00 -0.01 -0.01 -0.00 0.01 0.00 0.00 0.00 0.35 -0.33 0.24 0.12 0.14 0.19 0.40 0.37 -0.25 0.14 -0.15 -0.21 0.15 -0.13 0.09 0.07 0.09 0.11 0.16 0.14 -0.09 0.08 -0.09 -0.11 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.01 -0.02 0.03 0.04 0.04 0.06 -0.05 0.04 0.03 -0.04 -0.04 0.06 0.06 -0.04 0.01 0.01 0.02 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 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 -0.04 -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 0.04 -0.07 -0.01 0.48 0.85 0.18 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -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 -0.01 -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 -0.48 0.85 0.17 0.04 0.07 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 9 9 9 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 298.150 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 9 9 9 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.99840 18.99840 18.99840 15.99491 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 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 1.00783 335.10929 1.0 1.6E-4 4.4E-4 -1.4E-4 0.99859 -0.05316 -4.5E-4 0.05316 0.99859 asymmetric 1 0.01725 0.00793 0.00662 0.35951 0.16531 0.13796 774517.0 28.88 44.11 65.80 78.80 94.78 99.95 113.25 135.06 140.36 162.33 180.03 207.48 249.65 264.65 304.73 326.25 347.81 351.33 358.60 389.91 419.96 438.28 451.20 485.37 538.32 546.44 582.18 621.15 631.55 653.38 688.06 758.77 814.25 843.73 903.59 956.64 962.60 1042.40 1075.34 1088.15 1102.56 1119.82 1123.81 1145.52 1162.39 1270.62 1293.87 1310.76 1316.56 1323.30 1345.41 1356.29 1374.93 1438.83 1497.97 1504.19 1513.69 1581.03 1588.37 1611.89 1620.15 1639.20 1649.11 1697.47 1704.73 1815.94 1843.08 1853.51 1874.48 1887.14 1918.41 1929.38 1935.73 1943.75 1963.26 1974.60 2025.61 2027.08 2031.05 2044.25 2077.88 2084.07 2125.11 2127.46 2137.82 2138.52 2143.35 2145.40 2163.72 2167.15 2174.41 2204.27 2245.92 2269.93 2379.50 4340.47 4340.79 4358.63 4365.62 4377.05 4380.70 4404.20 4406.34 4434.39 4434.61 4441.63 4441.85 4465.66 4471.38 4626.05 4627.31 0.294998 0.317594 0.318538 0.241213 -1269.629115 -1269.606518 -1269.605574 -1269.682900 199.293 82.329 162.746 0.000 0.000 0.000 0.889 2.981 43.323 0.889 2.981 34.927 197.516 76.367 84.497 1 0.593 1.986 6.627 2 0.594 1.984 5.787 3 0.595 1.979 4.994 4 0.596 1.976 4.637 5 0.597 1.971 4.273 6 0.598 1.969 4.168 7 0.600 1.963 3.923 8 0.603 1.954 3.578 9 0.603 1.951 3.503 10 0.607 1.939 3.220 11 0.610 1.928 3.020 12 0.616 1.909 2.747 13 0.627 1.875 2.397 14 0.631 1.862 2.288 15 0.643 1.823 2.028 16 0.650 1.800 1.905 17 0.658 1.776 1.790 18 0.660 1.772 1.772 19 0.662 1.764 1.736 20 0.675 1.727 1.590 21 0.687 1.689 1.463 22 0.696 1.665 1.391 23 0.701 1.648 1.343 24 0.718 1.601 1.225 25 0.745 1.525 1.063 26 0.750 1.513 1.040 27 0.770 1.460 0.946 28 0.793 1.401 0.853 29 0.799 1.385 0.830 30 0.813 1.352 0.783 31 0.835 1.298 0.715 32 0.882 1.189 0.593 33 0.922 1.105 0.512 34 0.943 1.061 0.474 0.548969e+25 24.739548 56.964915 0.237533e+10 9.375725 21.588404 0.100000e+01 0.000000 0.000000 0.241120e+09 8.382234 19.300806 0.958495e+07 6.981590 16.075705 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.6558 -0.0121 0.0804 3.6567 -133.5583 -161.5835 -138.0979 -0.0063 0.6432 -8.6634 10.8549 -17.1703 6.3154 -0.0063 0.6432 -8.6634 -51.4397 0.4047 1.0749 34.0283 -0.3212 1.9551 18.3831 -0.4919 -2.0873 20.2571 -6501.0142 -2941.6169 -1199.1639 -0.0782 7.3398 1.3664 -35.8944 5.8454 10.0580 -1448.8954 -1251.4845 -643.5699 8.5622 -5.8627 -1.5788 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1269.9241126 6.477E-9 9.458E-6 0.2949979 0.3175942 -1269.6065184 -1269.6055742 -1269.6829001 8.1126009,-14.8042032,6.6916023,0.0313451,0.3913187,1.3242048 C01 [X(C13H16F3N3O4)] 1.435012 0.0086763 -0.102151 -1.0000546 -0.0523889 0.3306268 -0.0838459 -0.3609461 0.1002161 0.5612981 0.1036403 -1.06841 -0.9013528 -0.2976635 -0.1892965 -0.4157219 -0.7594667 -0.2956039 -0.1824178 -0.281997 -0.5719305 -0.8919964 0.3479225 -0.1052737 0.4441561 -0.9065084 0.2082738 -0.0707641 0.1925526 -0.4337994 -0.9445334 0.3828587 -0.5878553 0.2686438 -0.8764848 0.1104595 -0.5597451 0.0169295 -0.8488547 -0.8500667 -0.3830626 0.5918956 -0.2551767 -0.8819366 0.1355352 0.5611913 0.0523593 -0.9398089 -0.6140466 -0.2734712 -0.3052903 -0.3789067 -1.605476 -0.5438668 -0.3758993 -0.4309806 -0.731618 -0.5681152 0.2463109 0.2950673 0.3453272 -1.6075414 -0.5646999 0.3658935 -0.4455869 -0.7781302 -2.1660647 -0.0104412 0.0640506 -0.0113342 -0.5833445 -0.0841413 0.0705057 -0.3017774 -0.5453331 1.2481474 -0.3672533 0.9681075 -0.0046053 2.7297559 0.4446119 0.898083 0.4707375 1.3113199 1.1010525 0.3936431 -0.9595689 0.0173635 2.7453935 0.4293375 -0.8959924 0.4344993 1.4504934 0.3884368 -0.2642221 -0.2315933 -0.7156701 0.5187002 0.1222339 -0.1966321 0.0750302 0.457494 0.4183803 0.2693205 0.2341262 0.724246 0.5185312 0.065718 0.1933321 0.0527595 0.4244685 2.5467514 0.0136567 -0.0985178 0.0006759 0.2669737 -0.142648 -0.0985714 0.2654405 0.0789739 0.1546062 0.0394625 0.0696574 0.1898207 0.060862 -0.0220312 0.0939272 0.0034162 0.1126721 0.1404132 -0.0400505 -0.0713207 -0.1929073 0.059923 -0.0058599 -0.0972053 0.0072532 0.123175 -0.7455995 0.6531763 -0.0025691 -0.5390785 -0.4363083 0.0160638 -0.3263218 -0.0554241 -0.0647808 -0.7161621 -0.6616366 0.0560136 0.5403716 -0.4519064 -0.0289875 0.3965998 -0.0062055 -0.0986254 -0.9304329 0.0034736 0.0136159 0.0219857 -1.1339615 -0.0189115 -0.1218854 -0.0111104 -0.2415471 0.6275648 -0.8652996 -0.0574173 -0.2727124 0.3709965 0.0417091 0.0372225 -0.1057999 0.0334441 0.6215466 0.8577579 0.0223794 0.2834745 0.3686204 0.0278805 -0.0338908 -0.1684519 0.0326535 0.0384864 0.0231295 0.0697815 -0.0953529 0.1153208 0.015147 0.0919561 -0.0193427 0.0690452 0.0269224 -0.0251067 -0.0666884 0.0966671 0.115951 0.0072734 -0.0891794 -0.0176465 0.0802082 3.279754 0.0047127 -0.0574783 0.0357649 1.9202453 -0.0134396 -0.2344621 0.0102961 2.1008138 -0.0787156 -0.0936194 -0.0459495 -0.036003 0.0018247 -0.0550811 -0.0309935 -0.0514819 0.007909 -0.0250908 0.101737 0.0207392 0.1368505 -0.0862376 0.0344406 0.0211277 0.1211122 -0.0250299 -0.0731779 0.0919927 0.0550522 0.0324151 0.0031288 -0.0563682 0.0376158 -0.0581381 0.0023753 -0.0279591 -0.092496 -0.0198795 -0.1332397 -0.0847021 0.0456831 -0.0201721 0.1287119 -0.0224223 -0.058881 -0.0849847 -0.0730703 -0.0961094 -0.0048283 -0.066017 -0.0700361 -0.0955722 -0.0363246 -0.0207773 0.1084445 -0.0399034 0.0709872 -0.0793634 0.0782565 -0.0197858 0.0845242 -0.0049043 -0.0528062 0.0771292 0.0741344 0.09255 -0.0064088 -0.073801 0.0730083 -0.1023545 -0.046705 -0.0167143 -0.1015571 0.0411989 -0.0653727 -0.0785676 0.0832596 0.0212245 0.0923256 -0.0101127 0.1555277 -0.0237262 0.0026178 -0.0226004 0.1357421 0.0057122 0.0244844 -0.0215946 0.1718259 0.1600512 0.0191358 0.0003874 0.0178715 0.1414331 0.0004071 -0.0263948 -0.0249294 0.1727562 -0.0618963 -0.0528973 0.1454467 -0.0461042 0.0050095 0.0579796 0.165789 0.0368799 -0.0497752 0.0073889 0.1118392 -0.0441278 0.1330859 -0.0736422 0.0457997 -0.0802371 0.1018827 -0.0095571 -0.0580837 -0.0967123 -0.1215192 -0.0420023 0.0040795 -0.1059207 -0.0692854 -0.0941401 -0.0211268 0.0157318 -0.1041932 0.0428084 -0.1293375 -0.0730048 0.0555272 0.0793 0.1100101 -0.019183 -0.0438702 0.0902003 0.1224367 0.0345392 0.0029859 -0.1089472 0.0706851 -0.1007643 -0.0343158 -0.0843642 0.0548786 -0.1428239 0.0492847 0.005158 0.0547994 -0.1633723 0.0329371 -0.0273331 342.8771499|0.7505147|311.4531764|-6.0623207|17.6477207|205.5063471 0.000006647 0.000000830 -0.000008202 0.000005742 0.000010776 0.000005757 0.000006536 -0.000004448 0.000008179 0.000021498 -0.000009762 0.000010697 0.000003177 0.000005911 0.000000710 -0.000010978 -0.000020197 -0.000020804 0.000006353 -0.000009167 0.000002809 -0.000006083 -0.000005906 0.000002992 -0.000021382 0.000049165 -0.000008115 -0.000002788 0.000013727 0.000016226 -0.000000993 0.000007876 -0.000002711 0.000007139 -0.000004960 0.000002442 -0.000008510 0.000009155 -0.000004860 -0.000000559 0.000000323 0.000000884 -0.000000077 -0.000003199 -0.000002848 0.000013329 -0.000028613 0.000004924 -0.000015177 -0.000008547 0.000000747 0.000018648 -0.000014863 -0.000001460 -0.000009921 0.000023731 0.000000834 0.000013676 -0.000000426 0.000002730 -0.000002712 0.000005697 -0.000001488 0.000000727 -0.000006669 0.000000016 -0.000030155 -0.000001045 0.000002657 0.000002348 0.000002594 -0.000002512 -0.000002051 -0.000001237 -0.000003952 -0.000002020 -0.000002900 0.000001576 -0.000000394 -0.000001723 0.000001679 -0.000000148 0.000002811 -0.000000651 -0.000000730 0.000005493 0.000000547 0.000002210 -0.000003781 -0.000001859 0.000001525 -0.000005982 -0.000001664 0.000000461 -0.000004066 -0.000005674 0.000002088 0.000005296 0.000007779 -0.000001341 0.000005945 -0.000004359 -0.000000901 0.000003467 -0.000005393 -0.000001447 0.000005385 -0.000005028 0.000001862 -0.000005086 0.000003088 0.000001990 -0.000007687 0.000003368 0.000002411 -0.000007921 0.000000937 319.1520095999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;3;8;9;10;4;5;6;7;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nF0F0F0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.3231,-.1958,1.4805;-4.467,-1.0176,-.5243;-4.4672,1.1398,-.2259;1.2095,-2.6522,.8461;1.1238,2.6618,-.9747;-.1721,-3.4259,-.631;-.1471,3.4345,.5989;1.813,.0089,-.0886;.2952,-2.511,.0422;.2737,2.5187,-.1034;2.5448,-.9132,-.9737;2.6066,.9341,.7382;.4555,.0046,-.034;3.5078,-.1789,-1.9128;3.635,.2024,1.6073;-.3294,-1.1854,-.0747;-.3309,1.19,.0684;-2.4141,-.0036,.0797;-1.7145,-1.1974,-.0574;-1.7131,1.1932,.1653;4.168,-1.1608,-2.8827;4.3644,1.1871,2.5234;-3.9078,-.0171,.1952;1.8155,-1.4424,-1.5889;3.0825,-1.6631,-.3868;1.9246,1.4655,1.4033;3.0997,1.6822,.1111;4.2809,.3359,-1.3356;2.9539,.5877,-2.4639;4.3635,-.3154,.9774;3.1218,-.5615,2.2;-2.2337,-2.1463,-.0902;-2.2343,2.1385,.2408;4.8632,-.641,-3.5478;4.7325,-1.9295,-2.3447;3.4235,-1.6669,-3.5058;4.8891,1.9534,1.9433;3.6671,1.6962,3.1967;5.1053,.6692,3.1386; Gaussian 16 25-Feb-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C13H16F3N3O4)] 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 0 319.1520095999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;3;8;9;10;4;5;6;7;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nF0F0F0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.3231,-.1958,1.4805;-4.467,-1.0176,-.5243;-4.4672,1.1398,-.2259;1.2095,-2.6522,.8461;1.1238,2.6618,-.9747;-.1721,-3.4259,-.631;-.1471,3.4345,.5989;1.813,.0089,-.0886;.2952,-2.511,.0422;.2737,2.5187,-.1034;2.5448,-.9132,-.9737;2.6066,.9341,.7382;.4555,.0046,-.034;3.5078,-.1789,-1.9128;3.635,.2024,1.6073;-.3294,-1.1854,-.0747;-.3309,1.19,.0684;-2.4141,-.0036,.0797;-1.7145,-1.1974,-.0574;-1.7131,1.1932,.1653;4.168,-1.1608,-2.8827;4.3644,1.1871,2.5234;-3.9078,-.0171,.1952;1.8155,-1.4424,-1.5889;3.0825,-1.6631,-.3868;1.9246,1.4655,1.4033;3.0997,1.6822,.1111;4.2809,.3359,-1.3356;2.9539,.5877,-2.4639;4.3635,-.3154,.9774;3.1218,-.5615,2.2;-2.2337,-2.1463,-.0902;-2.2343,2.1385,.2408;4.8632,-.641,-3.5478;4.7325,-1.9295,-2.3447;3.4235,-1.6669,-3.5058;4.8891,1.9534,1.9433;3.6671,1.6962,3.1967;5.1053,.6692,3.1386; oldchk=/home/apulgar/almacen/pesticidas/3_herbicides/trifluralin/gaussian/octan #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 trifluralin CONF6 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 19 19 19 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6.7500000 6.7500000 6.7500000 5.6000000 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 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 625 A 602 A 602 956 625 87 87 2118.6194899021 39 39 39 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 -0.0458951019 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.171396 0.000000 2.171716 2.177932 0.000000 6.086522 6.064105 6.910444 0.000000 6.622883 6.708100 5.842703 5.617962 0.000000 5.667607 4.925216 6.281532 2.165444 6.233543 0.000000 5.603159 6.304343 4.960816 6.240961 2.165298 6.969768 0.000000 6.336770 6.378252 6.382690 2.884338 2.880615 4.004040 4.006116 0.000000 5.362508 5.022931 6.006713 1.225644 5.336507 1.228237 5.987822 2.944590 0.000000 5.568483 5.929392 4.938952 5.340034 1.225702 5.984583 1.228375 2.944253 5.031851 0.000000 7.328336 7.026957 7.344515 2.849382 3.846997 3.716487 5.349888 1.472851 2.940360 4.206301 0.000000 7.060346 7.445782 7.142233 3.850315 2.849174 5.348334 3.722174 1.472842 4.206583 2.943106 2.519261 0.000000 5.016829 5.051409 5.055578 2.898607 2.896927 3.538127 3.539464 1.358564 2.521836 2.521636 2.467859 2.467288 0.000000 8.534418 8.138123 8.257441 4.360122 3.825266 5.072193 5.720398 2.497068 4.425081 4.583673 1.532429 3.012985 3.588829 0.000000 7.969043 8.466129 8.359771 3.822474 4.361371 5.715615 5.076169 2.496657 4.578906 4.426065 3.015805 1.532411 3.583625 3.542958 0.000000 4.398520 4.165357 4.748808 2.316814 4.209905 2.313791 4.672354 2.452866 1.469961 3.753078 3.023789 3.711265 1.426190 4.372161 4.524602 0.000000 4.455574 4.725731 4.147120 4.211922 2.317406 4.671222 2.313670 2.452674 3.753625 1.469898 3.711933 3.023761 1.426182 4.531435 4.367144 2.379745 0.000000 2.375590 2.368047 2.369833 4.553384 4.553310 4.152542 4.150806 4.230412 3.691685 3.690504 5.150437 5.149795 2.871848 6.250509 6.242407 2.401347 2.400927 0.000000 3.189436 2.797590 3.614970 3.388685 4.877582 2.770261 4.933739 3.728191 2.403017 4.214814 4.366000 4.883493 2.480804 5.634906 5.774811 1.385280 2.762206 1.390423 0.000000 3.235897 3.598264 2.782291 4.877787 3.391830 4.934055 2.768332 3.728307 4.215391 2.403465 4.885053 4.365265 2.481019 5.784356 5.627028 2.762311 1.385632 1.389623 2.400953 0.000000 9.595165 8.952503 9.323049 4.988131 5.245915 5.388664 7.201267 3.836905 5.037602 6.035641 2.518050 4.465089 4.822455 1.529979 4.722593 5.302153 5.871549 7.310201 6.525976 7.029914 0.000000 8.858439 9.599121 9.249786 5.244678 4.991308 7.197841 5.395190 3.836704 6.032433 5.040532 4.466805 2.518112 4.818518 4.720117 1.529969 5.866079 5.298382 7.303231 7.021372 6.518942 5.897246 0.000000 1.362408 1.353268 1.352306 5.792657 5.819200 5.124256 5.120547 5.727908 4.889591 4.899522 6.618562 6.605910 4.369425 7.711113 7.677035 3.773985 3.777293 1.498292 2.503471 2.506544 8.717887 8.677578 0.000000 6.975418 6.386228 6.928065 2.785667 4.207152 2.966819 5.694053 2.087418 2.472571 4.502705 1.091019 3.418865 2.522098 2.136650 4.028872 2.638068 3.779260 4.769010 3.855702 4.740758 2.699612 5.506561 6.162056 0.000000 7.777049 7.578375 8.054905 2.450804 4.784076 3.709356 6.114571 2.120508 2.944859 5.045576 1.093716 2.870095 3.131638 2.170822 2.786035 3.459344 4.472016 5.760604 4.830880 5.609097 2.767753 4.270394 7.205108 1.760450 0.000000 6.465262 7.122834 6.604256 4.216351 2.779812 5.697374 2.969152 2.088024 4.507780 2.470790 3.419520 1.090889 2.521601 4.025770 2.136005 3.780586 2.635385 4.768077 4.740060 3.852244 5.504579 2.699014 6.138023 4.173870 3.786001 0.000000 7.778157 8.059041 7.593836 4.785407 2.458186 6.111248 3.721580 2.120229 5.045061 2.954983 2.867171 1.093644 3.134820 2.779574 2.171418 4.474011 3.465971 5.765810 5.612232 4.837887 4.264563 2.768407 7.211138 3.781825 3.382224 1.760016 0.000000 9.068696 8.889133 8.854817 4.808523 3.937940 5.871641 5.740286 2.784373 5.088112 4.726599 2.169162 2.731579 4.054323 1.093527 3.015930 5.015920 4.895832 6.851352 6.319012 6.238273 2.155501 3.952695 8.338089 3.050368 2.516430 3.785487 2.302328 0.000000 8.314189 7.836394 7.770869 4.949338 3.141446 5.407384 5.205859 2.697943 4.790723 4.060067 2.154191 3.239411 3.533575 1.094631 4.145755 4.430851 4.191025 5.969441 5.547219 5.390752 2.169484 5.217512 7.383765 2.486554 3.065499 4.096990 2.801733 1.759968 0.000000 8.701918 8.984775 9.030353 3.927480 4.813549 5.729997 5.877973 2.783281 4.716556 5.091837 2.733514 2.169102 4.049409 3.017292 1.093445 4.887447 5.012955 6.843869 6.228243 6.313522 3.956453 2.155863 8.313581 3.787905 2.306112 3.049805 2.517593 2.404406 3.826935 0.000000 7.488481 8.075885 8.146947 3.140166 4.945744 5.202711 5.405298 2.697372 4.055348 4.785912 3.244852 2.153846 3.524248 4.148485 1.094639 4.180215 4.419561 5.954236 5.374965 5.531301 5.223741 2.169394 7.330157 4.103379 2.811825 2.485331 3.065660 3.827423 4.806312 1.759813 0.000000 3.261457 2.539748 3.975665 3.603945 5.930720 2.485907 5.997894 4.584826 2.558453 5.296254 5.013458 5.796892 3.444063 6.336944 6.545232 2.133026 3.844089 2.157064 1.082210 3.389571 7.053464 7.840764 2.723584 4.374603 5.346369 5.706827 6.568358 7.081824 6.326136 6.929266 6.036385 0.000000 3.368884 3.941047 2.490275 5.931064 3.609410 5.997920 2.482752 4.585169 5.296738 2.559875 5.798864 5.013231 3.444415 6.555842 6.329644 3.844068 2.133621 2.155677 3.389287 1.082077 7.850530 7.046841 2.729450 5.707116 6.566199 4.370436 5.355016 6.941318 6.052850 7.077775 6.310011 4.297663 0.000000 10.481859 9.815148 10.062988 6.058130 5.613601 6.451157 7.675165 4.657564 6.103444 6.550690 3.474941 5.093397 5.673755 2.173524 5.366139 6.270765 6.588466 8.156217 7.467205 7.771735 1.093499 6.360120 9.556728 3.710573 3.769316 6.130795 4.679191 2.487431 2.515985 4.564392 6.006331 8.036585 8.511950 0.000000 9.982007 9.422154 9.926975 4.807803 5.998248 5.406571 7.826047 4.167866 5.072019 6.685093 2.774638 4.714126 5.231875 2.179677 4.622530 5.597281 6.418063 7.788462 6.879821 7.589285 1.094988 5.791978 9.206727 3.052456 2.574244 5.784259 4.662702 2.520687 3.084436 3.711828 5.011940 7.325118 8.471650 1.767671 0.000000 9.329367 8.460058 8.994443 4.981185 5.516608 4.928213 7.458051 4.132815 4.804986 6.246406 2.784231 5.044198 4.863821 2.181563 5.448263 5.107776 5.918817 7.049845 6.205798 6.931306 1.094871 6.736668 8.376689 2.512177 3.137653 6.013212 4.939981 3.075078 2.527732 4.775945 5.819726 6.625733 7.780044 1.768284 1.769348 0.000000 9.470836 10.121879 9.638877 5.996173 4.816019 7.821643 5.418873 4.167947 6.681919 5.080366 4.714025 2.775045 5.231059 4.617772 2.179752 6.415378 5.598758 7.787091 7.585358 6.879524 5.788638 1.094989 9.182831 5.783995 4.666045 3.052473 2.575372 3.706420 5.003374 2.521239 3.084432 8.466207 7.326316 6.073242 5.786862 6.704291 0.000000 8.388522 9.347403 8.842550 5.520258 4.980120 7.458244 4.931358 4.132510 6.246627 4.804389 5.045899 2.783865 4.859342 5.445016 2.181412 5.914196 5.101612 7.041694 6.922689 6.195853 6.735941 1.094881 8.326075 6.015072 4.946538 2.511113 3.137429 4.771733 5.812082 3.075216 2.527456 7.770969 6.615064 7.237575 6.707293 7.502947 1.769327 0.000000 9.612103 10.387129 10.157549 5.609313 6.061591 7.670079 6.456426 4.657297 6.545104 6.105422 5.096272 3.475050 5.668183 5.365444 2.173622 6.580391 6.265008 8.145644 7.759471 7.456977 6.362697 1.093502 9.506424 6.134426 4.686135 3.709798 3.770281 4.561762 6.001997 2.488095 2.515968 8.497883 8.026616 6.817921 6.079362 7.241185 1.767686 1.768277 0.000000 C13H16F3N3O4 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 0 319.1520095999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;3;8;9;10;4;5;6;7;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nF0F0F0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.5381,.1476,-1.2707;4.5867,-1.1572,.4642;4.5937,1.0052,.7238;-1.0099,-2.3399,-1.5486;-1.0328,2.3371,1.5637;.3005,-3.4754,-.2515;.3107,3.4725,.3011;-1.6681,.0022,.0008;-.1366,-2.4154,-.6921;-.1406,2.4122,.7267;-2.439,-1.1078,.5865;-2.4237,1.1139,-.6012;-.3096,-.0002,.0126;-3.4495,-.6273,1.6336;-3.4056,.6359,-1.6763;.4767,-1.1686,-.2124;.4765,1.1653,.2526;2.5621,-.0049,.0392;1.8611,-1.1881,-.1653;1.8618,1.1807,.2265;-4.1528,-1.8173,2.2894;-4.0929,1.8273,-2.3465;4.0598,-.002,-.0038;-1.7388,-1.7823,1.0815;-2.9447,-1.6795,-.1969;-1.7119,1.7906,-1.0759;-2.9496,1.6827,.1707;-4.1953,.0239,1.1694;-2.926,-.0307,2.3873;-4.1622,-.0183,-1.2344;-2.8613,.0428,-2.418;2.3814,-2.1189,-.3495;2.3826,2.1095,.4188;-4.8816,-1.4772,3.0303;-4.6875,-2.4192,1.5472;-3.4379,-2.4716,2.7988;-4.6481,2.4259,-1.6168;-3.3653,2.4843,-2.834;-4.801,1.4891,-3.108; 0.3595122 0.1653109 0.1379562 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= 602 RedAO= T EigKep= 2.49D-06 NBF= 602 NBsUse= 598 1.00D-06 EigRej= 5.81D-07 NBFU= 598 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= 620 620 620 620 620 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1269.92411261010 -1269.92411261 1 1.265330796722e+03 -7.213926830846e+03 2.560090906217e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323827724 LenY= 11323436474 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. PT310.600S 2023-02-25T00:58:53.000 -24.72812 -24.72753 -24.72246 -19.18333 -19.18316 -19.18243 -19.18224 -14.57668 -14.57654 -14.36026 -10.44666 -10.27939 -10.26032 -10.26004 -10.23051 -10.23022 -10.22605 -10.20843 -10.20837 -10.16773 -10.16768 -10.15649 -10.15647 -1.33161 -1.25995 -1.25969 -1.24627 -1.23992 -1.08474 -1.08442 -0.98539 -0.91666 -0.85807 -0.83705 -0.79323 -0.78525 -0.74628 -0.73000 -0.72975 -0.70409 -0.67442 -0.64049 -0.62565 -0.61526 -0.61026 -0.60133 -0.59904 -0.58789 -0.57079 -0.56788 -0.55130 -0.54862 -0.54714 -0.54171 -0.53248 -0.50970 -0.49823 -0.49114 -0.48687 -0.48078 -0.46305 -0.45575 -0.45214 -0.44730 -0.43469 -0.43003 -0.42402 -0.41835 -0.41405 -0.40995 -0.39056 -0.38664 -0.36965 -0.36783 -0.35330 -0.35273 -0.34865 -0.34325 -0.34133 -0.34019 -0.33981 -0.33553 -0.32994 -0.32814 -0.31043 -0.29905 -0.23503 -0.11631 -0.10953 -0.04961 -0.04164 0.00308 0.01302 0.01980 0.02317 0.02594 0.03577 0.03925 0.04015 0.04258 0.05483 0.05608 0.05854 0.06317 0.06927 0.07129 0.07541 0.08249 0.08450 0.08666 0.08703 0.09187 0.09414 0.10054 0.10513 0.10861 0.11365 0.11432 0.11767 0.12295 0.12476 0.12648 0.12764 0.13147 0.14261 0.14346 0.14834 0.15005 0.15613 0.15864 0.15953 0.16135 0.16550 0.16654 0.17252 0.17347 0.18335 0.18506 0.18627 0.19058 0.19273 0.19657 0.19810 0.19918 0.20323 0.20671 0.21166 0.21419 0.21677 0.21699 0.22227 0.22417 0.22516 0.22719 0.23203 0.23549 0.24204 0.24512 0.24658 0.24871 0.25330 0.25616 0.25796 0.26027 0.26337 0.26963 0.27403 0.27591 0.27894 0.28098 0.28243 0.28792 0.29110 0.29746 0.30195 0.30439 0.30682 0.30960 0.32104 0.32184 0.32269 0.32978 0.33554 0.33752 0.34197 0.34362 0.34733 0.35129 0.35338 0.35730 0.35886 0.36293 0.36994 0.37265 0.37642 0.38052 0.38346 0.39025 0.39506 0.40023 0.40525 0.40721 0.40986 0.41628 0.41913 0.42989 0.43531 0.43691 0.44139 0.44725 0.44943 0.45025 0.45898 0.45993 0.46189 0.47411 0.48069 0.48293 0.48505 0.49502 0.49599 0.50350 0.51280 0.51708 0.52221 0.52916 0.55539 0.56167 0.56535 0.57684 0.58539 0.59015 0.59888 0.60993 0.62224 0.62599 0.63097 0.63575 0.64268 0.64483 0.64754 0.65413 0.66716 0.67158 0.67709 0.68022 0.68130 0.68876 0.69349 0.69968 0.70352 0.71656 0.72185 0.72676 0.72886 0.73232 0.73380 0.74863 0.75232 0.75558 0.75885 0.77238 0.77824 0.78287 0.78477 0.79149 0.79287 0.81016 0.81364 0.83526 0.86131 0.86408 0.87474 0.88154 0.89679 0.90357 0.90719 0.91011 0.93054 0.93732 0.95011 0.95126 0.96225 0.97749 0.98191 0.99133 0.99330 0.99907 1.01314 1.02388 1.02665 1.03747 1.06012 1.06564 1.07030 1.07834 1.08828 1.09569 1.10313 1.12076 1.14316 1.15638 1.16842 1.17507 1.18878 1.19488 1.19802 1.20533 1.21675 1.21786 1.23470 1.24056 1.24456 1.25612 1.26548 1.29045 1.29903 1.31978 1.32673 1.34913 1.35730 1.36233 1.37157 1.37452 1.38912 1.40756 1.41829 1.42170 1.42978 1.43415 1.44250 1.44560 1.44853 1.46523 1.46655 1.47797 1.48420 1.49662 1.50260 1.50544 1.51367 1.51890 1.53224 1.53975 1.55502 1.56178 1.56475 1.56996 1.57322 1.58461 1.58767 1.59009 1.61042 1.61752 1.62463 1.62850 1.63354 1.63435 1.64089 1.64711 1.65861 1.66699 1.67844 1.68016 1.69045 1.70466 1.72529 1.72743 1.73874 1.74464 1.74900 1.75288 1.77722 1.78238 1.78974 1.79471 1.79903 1.81396 1.81464 1.81982 1.83004 1.83541 1.84066 1.85983 1.86864 1.88301 1.89354 1.89924 1.90540 1.93764 1.94435 1.94927 1.96810 1.98848 1.99600 2.00042 2.02781 2.04767 2.05395 2.07063 2.08235 2.11574 2.12301 2.12999 2.13873 2.14140 2.14323 2.15305 2.16608 2.17185 2.18716 2.20813 2.21283 2.22675 2.22863 2.23752 2.24235 2.28156 2.30839 2.32002 2.33128 2.33548 2.35788 2.37568 2.37770 2.38606 2.39246 2.42850 2.43071 2.44284 2.45957 2.46429 2.49555 2.50280 2.53045 2.53878 2.53983 2.54693 2.56116 2.57113 2.58240 2.59046 2.59146 2.60997 2.62462 2.64011 2.65512 2.65889 2.65997 2.67504 2.68109 2.69393 2.70444 2.71560 2.72613 2.72707 2.74607 2.75372 2.75574 2.77265 2.78957 2.79475 2.80351 2.80755 2.81469 2.82666 2.82874 2.83570 2.84794 2.85896 2.86661 2.87339 2.88368 2.89486 2.90754 2.92199 2.92570 2.93754 2.97099 2.98077 2.99407 2.99885 3.02674 3.03912 3.05799 3.09111 3.09691 3.12862 3.15205 3.15278 3.18717 3.18901 3.23137 3.26574 3.29432 3.31373 3.33634 3.35361 3.36270 3.39068 3.40696 3.43652 3.46376 3.53702 3.53893 3.55317 3.55720 3.60074 3.61451 3.68976 3.70636 3.72738 3.73861 3.74590 3.75375 3.75617 3.76467 3.77058 3.77699 3.78785 3.79734 3.81114 3.81885 3.82096 3.82100 3.83817 3.86033 3.86952 3.90419 3.91125 3.91641 3.92577 3.94898 3.96563 4.09134 4.10922 4.11954 4.13274 4.15335 4.15913 4.17387 4.19232 4.29331 4.29894 4.52242 4.52382 4.65064 4.71864 4.72834 4.80910 4.86743 4.90132 4.92349 5.04280 5.05967 5.07014 5.09081 5.09283 5.10674 5.11141 5.20688 5.21407 5.68287 5.71591 6.23113 6.23810 6.32137 6.34078 6.36154 6.37748 6.38563 6.40178 6.46410 6.72088 6.72937 23.48069 23.59784 23.86489 23.87242 23.88521 23.92171 23.93553 23.95142 23.96904 23.98937 23.99060 24.05325 24.13446 35.37050 35.40143 35.62431 49.87608 49.87763 49.96843 49.97106 66.74547 66.75472 66.80774 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 F F F O O O O N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.082586 -0.118505 -0.126150 -0.012420 -0.012776 -0.020495 -0.019112 0.767935 -0.184052 -0.184754 -0.770769 -0.778413 0.167044 0.063511 0.067524 0.042155 -0.026932 -0.871205 -0.227231 -0.375372 -0.693281 -0.695967 1.276651 0.209541 0.212634 0.211278 0.212237 0.159643 0.165329 0.159686 0.165537 0.207535 0.205093 0.155194 0.149554 0.148583 0.149597 0.148554 0.155205 -0.00000 -3.6558 -0.0121 0.0804 3.6567 -133.5583 -161.5835 -138.0979 -0.0063 0.6432 -8.6634 10.8549 -17.1703 6.3154 -0.0063 0.6432 -8.6634 -51.4397 0.4047 1.0749 34.0283 -0.3212 1.9551 18.3831 -0.4919 -2.0873 20.2571 -6501.0141 -2941.6168 -1199.1639 -0.0782 7.3398 1.3664 -35.8944 5.8454 10.0580 -1448.8954 -1251.4845 -643.5699 8.5622 -5.8627 -1.5788 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GANDULLAS APULGAR 2023-02-25T00:00:00.000 0 Wavefunction trifluralin CONF6 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1269.9241126 RMSD=4.251e-09 Dipole=1.4350125,0.008676,-0.1021519 Quadrupole=8.1125961,-14.804198,6.6916019,0.0313462,0.3913179,1.324206 PG=C01 [X(C13H16F3N3O4)] 0 -4.3230589796 -0.1958396733 1.4804709384 0 -4.4670378647 -1.0176005368 -0.5242583652 0 -4.4672369639 1.1397961968 -0.2258824696 0 1.2095355505 -2.6522077892 0.8461212481 0 1.1238205101 2.6618000306 -0.9747229244 0 -0.1720773421 -3.4258539519 -0.6309581535 0 -0.1470798516 3.4345042724 0.5988891259 0 1.8129708136 0.0089273817 -0.0885605519 0 0.295187616 -2.5109609045 0.0422425935 0 0.2737294234 2.5187364668 -0.103389132 0 2.5447505752 -0.9131609944 -0.973740028 0 2.6066434508 0.9340658266 0.7381590663 0 0.4555089754 0.0046177591 -0.0340170971 0 3.5077768007 -0.1788862334 -1.9127608646 0 3.6350147075 0.2024268834 1.607319338 0 -0.3294173633 -1.1854477879 -0.0746742377 0 -0.3308731211 1.1899939603 0.0683603151 0 -2.4140761199 -0.0035662652 0.0796707314 0 -1.7145382552 -1.1973544452 -0.0574146559 0 -1.7131044568 1.1932438418 0.1653241386 0 4.1680326352 -1.1607541247 -2.8827269088 0 4.3643850765 1.1870871759 2.5234358316 0 -3.9078428418 -0.0171233552 0.1952424788 0 1.8154812774 -1.4424129565 -1.5888669896 0 3.0825408867 -1.663141486 -0.3867764675 0 1.9246198158 1.4655362777 1.403307532 0 3.0997049545 1.6821982839 0.1110659796 0 4.2809053144 0.3358704336 -1.3356134486 0 2.9538698676 0.5876912135 -2.4639088513 0 4.3634831862 -0.3154415134 0.9774238264 0 3.1218021008 -0.5615196486 2.1999683517 0 -2.2336832049 -2.146348641 -0.0902375239 0 -2.2342546166 2.1385497901 0.2407539511 0 4.8631993417 -0.6410271176 -3.5478330121 0 4.7325015824 -1.9294509478 -2.3446936723 0 3.4235345768 -1.6669077478 -3.5058433609 0 4.8890777528 1.9533546907 1.9433220453 0 3.6670612154 1.6961725848 3.1967384145 0 5.1053454132 0.6691540595 3.1386341251 Gaussian 16 25-Feb-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C13H16F3N3O4)] 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 0 319.1520095999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;3;8;9;10;4;5;6;7;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nF0F0F0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.3231,-.1958,1.4805;-4.467,-1.0176,-.5243;-4.4672,1.1398,-.2259;1.2095,-2.6522,.8461;1.1238,2.6618,-.9747;-.1721,-3.4259,-.631;-.1471,3.4345,.5989;1.813,.0089,-.0886;.2952,-2.511,.0422;.2737,2.5187,-.1034;2.5448,-.9132,-.9737;2.6066,.9341,.7382;.4555,.0046,-.034;3.5078,-.1789,-1.9128;3.635,.2024,1.6073;-.3294,-1.1854,-.0747;-.3309,1.19,.0684;-2.4141,-.0036,.0797;-1.7145,-1.1974,-.0574;-1.7131,1.1932,.1653;4.168,-1.1608,-2.8827;4.3644,1.1871,2.5234;-3.9078,-.0171,.1952;1.8155,-1.4424,-1.5889;3.0825,-1.6631,-.3868;1.9246,1.4655,1.4033;3.0997,1.6822,.1111;4.2809,.3359,-1.3356;2.9539,.5877,-2.4639;4.3635,-.3154,.9774;3.1218,-.5615,2.2;-2.2337,-2.1463,-.0902;-2.2343,2.1385,.2408;4.8632,-.641,-3.5478;4.7325,-1.9295,-2.3447;3.4235,-1.6669,-3.5058;4.8891,1.9534,1.9433;3.6671,1.6962,3.1967;5.1053,.6692,3.1386; oldchk=/home/apulgar/almacen/pesticidas/3_herbicides/trifluralin/gaussian/octan #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 trifluralin CONF6 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 19 19 19 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6.7500000 6.7500000 6.7500000 5.6000000 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 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 625 A 602 A 602 956 625 87 87 2118.6194899021 39 39 39 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 -0.0458951019 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.171396 0.000000 2.171716 2.177932 0.000000 6.086522 6.064105 6.910444 0.000000 6.622883 6.708100 5.842703 5.617962 0.000000 5.667607 4.925216 6.281532 2.165444 6.233543 0.000000 5.603159 6.304343 4.960816 6.240961 2.165298 6.969768 0.000000 6.336770 6.378252 6.382690 2.884338 2.880615 4.004040 4.006116 0.000000 5.362508 5.022931 6.006713 1.225644 5.336507 1.228237 5.987822 2.944590 0.000000 5.568483 5.929392 4.938952 5.340034 1.225702 5.984583 1.228375 2.944253 5.031851 0.000000 7.328336 7.026957 7.344515 2.849382 3.846997 3.716487 5.349888 1.472851 2.940360 4.206301 0.000000 7.060346 7.445782 7.142233 3.850315 2.849174 5.348334 3.722174 1.472842 4.206583 2.943106 2.519261 0.000000 5.016829 5.051409 5.055578 2.898607 2.896927 3.538127 3.539464 1.358564 2.521836 2.521636 2.467859 2.467288 0.000000 8.534418 8.138123 8.257441 4.360122 3.825266 5.072193 5.720398 2.497068 4.425081 4.583673 1.532429 3.012985 3.588829 0.000000 7.969043 8.466129 8.359771 3.822474 4.361371 5.715615 5.076169 2.496657 4.578906 4.426065 3.015805 1.532411 3.583625 3.542958 0.000000 4.398520 4.165357 4.748808 2.316814 4.209905 2.313791 4.672354 2.452866 1.469961 3.753078 3.023789 3.711265 1.426190 4.372161 4.524602 0.000000 4.455574 4.725731 4.147120 4.211922 2.317406 4.671222 2.313670 2.452674 3.753625 1.469898 3.711933 3.023761 1.426182 4.531435 4.367144 2.379745 0.000000 2.375590 2.368047 2.369833 4.553384 4.553310 4.152542 4.150806 4.230412 3.691685 3.690504 5.150437 5.149795 2.871848 6.250509 6.242407 2.401347 2.400927 0.000000 3.189436 2.797590 3.614970 3.388685 4.877582 2.770261 4.933739 3.728191 2.403017 4.214814 4.366000 4.883493 2.480804 5.634906 5.774811 1.385280 2.762206 1.390423 0.000000 3.235897 3.598264 2.782291 4.877787 3.391830 4.934055 2.768332 3.728307 4.215391 2.403465 4.885053 4.365265 2.481019 5.784356 5.627028 2.762311 1.385632 1.389623 2.400953 0.000000 9.595165 8.952503 9.323049 4.988131 5.245915 5.388664 7.201267 3.836905 5.037602 6.035641 2.518050 4.465089 4.822455 1.529979 4.722593 5.302153 5.871549 7.310201 6.525976 7.029914 0.000000 8.858439 9.599121 9.249786 5.244678 4.991308 7.197841 5.395190 3.836704 6.032433 5.040532 4.466805 2.518112 4.818518 4.720117 1.529969 5.866079 5.298382 7.303231 7.021372 6.518942 5.897246 0.000000 1.362408 1.353268 1.352306 5.792657 5.819200 5.124256 5.120547 5.727908 4.889591 4.899522 6.618562 6.605910 4.369425 7.711113 7.677035 3.773985 3.777293 1.498292 2.503471 2.506544 8.717887 8.677578 0.000000 6.975418 6.386228 6.928065 2.785667 4.207152 2.966819 5.694053 2.087418 2.472571 4.502705 1.091019 3.418865 2.522098 2.136650 4.028872 2.638068 3.779260 4.769010 3.855702 4.740758 2.699612 5.506561 6.162056 0.000000 7.777049 7.578375 8.054905 2.450804 4.784076 3.709356 6.114571 2.120508 2.944859 5.045576 1.093716 2.870095 3.131638 2.170822 2.786035 3.459344 4.472016 5.760604 4.830880 5.609097 2.767753 4.270394 7.205108 1.760450 0.000000 6.465262 7.122834 6.604256 4.216351 2.779812 5.697374 2.969152 2.088024 4.507780 2.470790 3.419520 1.090889 2.521601 4.025770 2.136005 3.780586 2.635385 4.768077 4.740060 3.852244 5.504579 2.699014 6.138023 4.173870 3.786001 0.000000 7.778157 8.059041 7.593836 4.785407 2.458186 6.111248 3.721580 2.120229 5.045061 2.954983 2.867171 1.093644 3.134820 2.779574 2.171418 4.474011 3.465971 5.765810 5.612232 4.837887 4.264563 2.768407 7.211138 3.781825 3.382224 1.760016 0.000000 9.068696 8.889133 8.854817 4.808523 3.937940 5.871641 5.740286 2.784373 5.088112 4.726599 2.169162 2.731579 4.054323 1.093527 3.015930 5.015920 4.895832 6.851352 6.319012 6.238273 2.155501 3.952695 8.338089 3.050368 2.516430 3.785487 2.302328 0.000000 8.314189 7.836394 7.770869 4.949338 3.141446 5.407384 5.205859 2.697943 4.790723 4.060067 2.154191 3.239411 3.533575 1.094631 4.145755 4.430851 4.191025 5.969441 5.547219 5.390752 2.169484 5.217512 7.383765 2.486554 3.065499 4.096990 2.801733 1.759968 0.000000 8.701918 8.984775 9.030353 3.927480 4.813549 5.729997 5.877973 2.783281 4.716556 5.091837 2.733514 2.169102 4.049409 3.017292 1.093445 4.887447 5.012955 6.843869 6.228243 6.313522 3.956453 2.155863 8.313581 3.787905 2.306112 3.049805 2.517593 2.404406 3.826935 0.000000 7.488481 8.075885 8.146947 3.140166 4.945744 5.202711 5.405298 2.697372 4.055348 4.785912 3.244852 2.153846 3.524248 4.148485 1.094639 4.180215 4.419561 5.954236 5.374965 5.531301 5.223741 2.169394 7.330157 4.103379 2.811825 2.485331 3.065660 3.827423 4.806312 1.759813 0.000000 3.261457 2.539748 3.975665 3.603945 5.930720 2.485907 5.997894 4.584826 2.558453 5.296254 5.013458 5.796892 3.444063 6.336944 6.545232 2.133026 3.844089 2.157064 1.082210 3.389571 7.053464 7.840764 2.723584 4.374603 5.346369 5.706827 6.568358 7.081824 6.326136 6.929266 6.036385 0.000000 3.368884 3.941047 2.490275 5.931064 3.609410 5.997920 2.482752 4.585169 5.296738 2.559875 5.798864 5.013231 3.444415 6.555842 6.329644 3.844068 2.133621 2.155677 3.389287 1.082077 7.850530 7.046841 2.729450 5.707116 6.566199 4.370436 5.355016 6.941318 6.052850 7.077775 6.310011 4.297663 0.000000 10.481859 9.815148 10.062988 6.058130 5.613601 6.451157 7.675165 4.657564 6.103444 6.550690 3.474941 5.093397 5.673755 2.173524 5.366139 6.270765 6.588466 8.156217 7.467205 7.771735 1.093499 6.360120 9.556728 3.710573 3.769316 6.130795 4.679191 2.487431 2.515985 4.564392 6.006331 8.036585 8.511950 0.000000 9.982007 9.422154 9.926975 4.807803 5.998248 5.406571 7.826047 4.167866 5.072019 6.685093 2.774638 4.714126 5.231875 2.179677 4.622530 5.597281 6.418063 7.788462 6.879821 7.589285 1.094988 5.791978 9.206727 3.052456 2.574244 5.784259 4.662702 2.520687 3.084436 3.711828 5.011940 7.325118 8.471650 1.767671 0.000000 9.329367 8.460058 8.994443 4.981185 5.516608 4.928213 7.458051 4.132815 4.804986 6.246406 2.784231 5.044198 4.863821 2.181563 5.448263 5.107776 5.918817 7.049845 6.205798 6.931306 1.094871 6.736668 8.376689 2.512177 3.137653 6.013212 4.939981 3.075078 2.527732 4.775945 5.819726 6.625733 7.780044 1.768284 1.769348 0.000000 9.470836 10.121879 9.638877 5.996173 4.816019 7.821643 5.418873 4.167947 6.681919 5.080366 4.714025 2.775045 5.231059 4.617772 2.179752 6.415378 5.598758 7.787091 7.585358 6.879524 5.788638 1.094989 9.182831 5.783995 4.666045 3.052473 2.575372 3.706420 5.003374 2.521239 3.084432 8.466207 7.326316 6.073242 5.786862 6.704291 0.000000 8.388522 9.347403 8.842550 5.520258 4.980120 7.458244 4.931358 4.132510 6.246627 4.804389 5.045899 2.783865 4.859342 5.445016 2.181412 5.914196 5.101612 7.041694 6.922689 6.195853 6.735941 1.094881 8.326075 6.015072 4.946538 2.511113 3.137429 4.771733 5.812082 3.075216 2.527456 7.770969 6.615064 7.237575 6.707293 7.502947 1.769327 0.000000 9.612103 10.387129 10.157549 5.609313 6.061591 7.670079 6.456426 4.657297 6.545104 6.105422 5.096272 3.475050 5.668183 5.365444 2.173622 6.580391 6.265008 8.145644 7.759471 7.456977 6.362697 1.093502 9.506424 6.134426 4.686135 3.709798 3.770281 4.561762 6.001997 2.488095 2.515968 8.497883 8.026616 6.817921 6.079362 7.241185 1.767686 1.768277 0.000000 C13H16F3N3O4 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 0 319.1520095999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;3;8;9;10;4;5;6;7;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nF0F0F0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.5381,.1476,-1.2707;4.5867,-1.1572,.4642;4.5937,1.0052,.7238;-1.0099,-2.3399,-1.5486;-1.0328,2.3371,1.5637;.3005,-3.4754,-.2515;.3107,3.4725,.3011;-1.6681,.0022,.0008;-.1366,-2.4154,-.6921;-.1406,2.4122,.7267;-2.439,-1.1078,.5865;-2.4237,1.1139,-.6012;-.3096,-.0002,.0126;-3.4495,-.6273,1.6336;-3.4056,.6359,-1.6763;.4767,-1.1686,-.2124;.4765,1.1653,.2526;2.5621,-.0049,.0392;1.8611,-1.1881,-.1653;1.8618,1.1807,.2265;-4.1528,-1.8173,2.2894;-4.0929,1.8273,-2.3465;4.0598,-.002,-.0038;-1.7388,-1.7823,1.0815;-2.9447,-1.6795,-.1969;-1.7119,1.7906,-1.0759;-2.9496,1.6827,.1707;-4.1953,.0239,1.1694;-2.926,-.0307,2.3873;-4.1622,-.0183,-1.2344;-2.8613,.0428,-2.418;2.3814,-2.1189,-.3495;2.3826,2.1095,.4188;-4.8816,-1.4772,3.0303;-4.6875,-2.4192,1.5472;-3.4379,-2.4716,2.7988;-4.6481,2.4259,-1.6168;-3.3653,2.4843,-2.834;-4.801,1.4891,-3.108; 0.3595122 0.1653109 0.1379562 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= 602 RedAO= T EigKep= 2.49D-06 NBF= 602 NBsUse= 598 1.00D-06 EigRej= 5.81D-07 NBFU= 598 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= 620 620 620 620 620 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1269.92411261010 -1269.92411261 1 1.265330796722e+03 -7.213926830846e+03 2.560090906217e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323827724 LenY= 11323436474 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 2.4579 504.43 0.0627 0.000 87 88 0.70512 -1269.83378683 2 Singlet-A 2.7031 458.67 0.0246 0.000 87 89 0.70385 3 Singlet-A 3.8025 326.06 0.0240 0.000 79 89 -0.12494 83 89 0.11601 84 88 0.25737 84 89 -0.15280 85 88 0.28524 85 89 -0.17001 86 88 -0.27957 86 89 0.37896 4 Singlet-A 3.8065 325.72 0.0172 0.000 79 88 -0.13500 83 88 0.13047 84 88 0.17257 84 89 0.23440 85 88 0.18573 85 89 0.25464 86 88 0.40386 86 89 0.26533 5 Singlet-A 4.3166 287.23 0.0017 0.000 77 89 0.14520 78 88 -0.13739 79 89 -0.13039 80 88 -0.13585 82 88 0.11781 83 89 0.10454 84 88 -0.10357 85 88 0.45249 86 89 -0.33032 87 91 0.23296 6 Singlet-A 4.4133 280.93 0.0507 0.000 77 88 -0.15413 78 89 0.15495 79 88 0.14738 80 89 0.12997 82 89 -0.11329 83 88 -0.15168 85 89 -0.33620 86 88 0.27627 87 90 0.40629 7 Singlet-A 4.4514 278.53 0.0004 0.000 77 89 -0.12692 84 88 0.17221 85 88 -0.14600 87 91 0.63547 8 Singlet-A 4.5033 275.32 0.1488 0.000 77 88 0.31504 78 89 -0.17387 80 89 -0.15380 82 89 0.12259 84 89 -0.25811 85 89 0.16741 87 90 0.45767 9 Singlet-A 4.5972 269.69 0.0359 0.000 77 89 0.31832 78 88 -0.23979 80 88 -0.19033 82 88 0.14504 84 88 -0.28428 85 88 -0.19722 86 89 0.34649 87 91 0.13965 10 Singlet-A 4.6851 264.64 0.2060 0.000 77 88 0.21958 78 89 -0.12179 80 89 -0.12147 84 89 -0.24802 85 89 -0.30796 86 88 0.38421 87 90 -0.30359 PT13981S 2023-02-25T01:28:50.000 -24.72812 -24.72753 -24.72246 -19.18333 -19.18316 -19.18243 -19.18224 -14.57668 -14.57654 -14.36026 -10.44666 -10.27939 -10.26032 -10.26004 -10.23051 -10.23022 -10.22605 -10.20843 -10.20837 -10.16773 -10.16768 -10.15649 -10.15647 -1.33161 -1.25995 -1.25969 -1.24627 -1.23992 -1.08474 -1.08442 -0.98539 -0.91666 -0.85807 -0.83705 -0.79323 -0.78525 -0.74628 -0.73000 -0.72975 -0.70409 -0.67442 -0.64049 -0.62565 -0.61526 -0.61026 -0.60133 -0.59904 -0.58789 -0.57079 -0.56788 -0.55130 -0.54862 -0.54714 -0.54171 -0.53248 -0.50970 -0.49823 -0.49114 -0.48687 -0.48078 -0.46305 -0.45575 -0.45214 -0.44730 -0.43469 -0.43003 -0.42402 -0.41835 -0.41405 -0.40995 -0.39056 -0.38664 -0.36965 -0.36783 -0.35330 -0.35273 -0.34865 -0.34325 -0.34133 -0.34019 -0.33981 -0.33553 -0.32994 -0.32814 -0.31043 -0.29905 -0.23503 -0.11631 -0.10953 -0.04961 -0.04164 0.00308 0.01302 0.01980 0.02317 0.02594 0.03577 0.03925 0.04015 0.04258 0.05483 0.05608 0.05854 0.06317 0.06927 0.07129 0.07541 0.08249 0.08450 0.08666 0.08703 0.09187 0.09414 0.10054 0.10513 0.10861 0.11365 0.11432 0.11767 0.12295 0.12476 0.12648 0.12764 0.13147 0.14261 0.14346 0.14834 0.15005 0.15613 0.15864 0.15953 0.16135 0.16550 0.16654 0.17252 0.17347 0.18335 0.18506 0.18627 0.19058 0.19273 0.19657 0.19810 0.19918 0.20323 0.20671 0.21166 0.21419 0.21677 0.21699 0.22227 0.22417 0.22516 0.22719 0.23203 0.23549 0.24204 0.24512 0.24658 0.24871 0.25330 0.25616 0.25796 0.26027 0.26337 0.26963 0.27403 0.27591 0.27894 0.28098 0.28243 0.28792 0.29110 0.29746 0.30195 0.30439 0.30682 0.30960 0.32104 0.32184 0.32269 0.32978 0.33554 0.33752 0.34197 0.34362 0.34733 0.35129 0.35338 0.35730 0.35886 0.36293 0.36994 0.37265 0.37642 0.38052 0.38346 0.39025 0.39506 0.40023 0.40525 0.40721 0.40986 0.41628 0.41913 0.42989 0.43531 0.43691 0.44139 0.44725 0.44943 0.45025 0.45898 0.45993 0.46189 0.47411 0.48069 0.48293 0.48505 0.49502 0.49599 0.50350 0.51280 0.51708 0.52221 0.52916 0.55539 0.56167 0.56535 0.57684 0.58539 0.59015 0.59888 0.60993 0.62224 0.62599 0.63097 0.63575 0.64268 0.64483 0.64754 0.65413 0.66716 0.67158 0.67709 0.68022 0.68130 0.68876 0.69349 0.69968 0.70352 0.71656 0.72185 0.72676 0.72886 0.73232 0.73380 0.74863 0.75232 0.75558 0.75885 0.77238 0.77824 0.78287 0.78477 0.79149 0.79287 0.81016 0.81364 0.83526 0.86131 0.86408 0.87474 0.88154 0.89679 0.90357 0.90719 0.91011 0.93054 0.93732 0.95011 0.95126 0.96225 0.97749 0.98191 0.99133 0.99330 0.99907 1.01314 1.02388 1.02665 1.03747 1.06012 1.06564 1.07030 1.07834 1.08828 1.09569 1.10313 1.12076 1.14316 1.15638 1.16842 1.17507 1.18878 1.19488 1.19802 1.20533 1.21675 1.21786 1.23470 1.24056 1.24456 1.25612 1.26548 1.29045 1.29903 1.31978 1.32673 1.34913 1.35730 1.36233 1.37157 1.37452 1.38912 1.40756 1.41829 1.42170 1.42978 1.43415 1.44250 1.44560 1.44853 1.46523 1.46655 1.47797 1.48420 1.49662 1.50260 1.50544 1.51367 1.51890 1.53224 1.53975 1.55502 1.56178 1.56475 1.56996 1.57322 1.58461 1.58767 1.59009 1.61042 1.61752 1.62463 1.62850 1.63354 1.63435 1.64089 1.64711 1.65861 1.66699 1.67844 1.68016 1.69045 1.70466 1.72529 1.72743 1.73874 1.74464 1.74900 1.75288 1.77722 1.78238 1.78974 1.79471 1.79903 1.81396 1.81464 1.81982 1.83004 1.83541 1.84066 1.85983 1.86864 1.88301 1.89354 1.89924 1.90540 1.93764 1.94435 1.94927 1.96810 1.98848 1.99600 2.00042 2.02781 2.04767 2.05395 2.07063 2.08235 2.11574 2.12301 2.12999 2.13873 2.14140 2.14323 2.15305 2.16608 2.17185 2.18716 2.20813 2.21283 2.22675 2.22863 2.23752 2.24235 2.28156 2.30839 2.32002 2.33128 2.33548 2.35788 2.37568 2.37770 2.38606 2.39246 2.42850 2.43071 2.44284 2.45957 2.46429 2.49555 2.50280 2.53045 2.53878 2.53983 2.54693 2.56116 2.57113 2.58240 2.59046 2.59146 2.60997 2.62462 2.64011 2.65512 2.65889 2.65997 2.67504 2.68109 2.69393 2.70444 2.71560 2.72613 2.72707 2.74607 2.75372 2.75574 2.77265 2.78957 2.79475 2.80351 2.80755 2.81469 2.82666 2.82874 2.83570 2.84794 2.85896 2.86661 2.87339 2.88368 2.89486 2.90754 2.92199 2.92570 2.93754 2.97099 2.98077 2.99407 2.99885 3.02674 3.03912 3.05799 3.09111 3.09691 3.12862 3.15205 3.15278 3.18717 3.18901 3.23137 3.26574 3.29432 3.31373 3.33634 3.35361 3.36270 3.39068 3.40696 3.43652 3.46376 3.53702 3.53893 3.55317 3.55720 3.60074 3.61451 3.68976 3.70636 3.72738 3.73861 3.74590 3.75375 3.75617 3.76467 3.77058 3.77699 3.78785 3.79734 3.81114 3.81885 3.82096 3.82100 3.83817 3.86033 3.86952 3.90419 3.91125 3.91641 3.92577 3.94898 3.96563 4.09134 4.10922 4.11954 4.13274 4.15335 4.15913 4.17387 4.19232 4.29331 4.29894 4.52242 4.52382 4.65064 4.71864 4.72834 4.80910 4.86743 4.90132 4.92349 5.04280 5.05967 5.07014 5.09081 5.09283 5.10674 5.11141 5.20688 5.21407 5.68287 5.71591 6.23113 6.23810 6.32137 6.34078 6.36154 6.37748 6.38563 6.40178 6.46410 6.72088 6.72937 23.48069 23.59784 23.86489 23.87242 23.88521 23.92171 23.93553 23.95142 23.96904 23.98937 23.99060 24.05325 24.13446 35.37050 35.40143 35.62431 49.87608 49.87763 49.96843 49.97106 66.74547 66.75472 66.80774 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 F F F O O O O N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.082586 -0.118505 -0.126150 -0.012420 -0.012776 -0.020495 -0.019112 0.767935 -0.184052 -0.184754 -0.770769 -0.778413 0.167044 0.063511 0.067524 0.042155 -0.026932 -0.871205 -0.227231 -0.375372 -0.693281 -0.695967 1.276651 0.209541 0.212634 0.211278 0.212237 0.159643 0.165329 0.159686 0.165537 0.207535 0.205093 0.155194 0.149554 0.148583 0.149597 0.148554 0.155205 -0.00000 -3.6558 -0.0121 0.0804 3.6567 -133.5583 -161.5835 -138.0979 -0.0063 0.6432 -8.6634 10.8549 -17.1703 6.3154 -0.0063 0.6432 -8.6634 -51.4397 0.4047 1.0749 34.0283 -0.3212 1.9551 18.3831 -0.4919 -2.0873 20.2571 -6501.0141 -2941.6168 -1199.1639 -0.0782 7.3398 1.3664 -35.8944 5.8454 10.0580 -1448.8954 -1251.4845 -643.5699 8.5622 -5.8627 -1.5788 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GANDULLAS APULGAR 2023-02-25T00:00:00.000 0 Electronic spectrum trifluralin CONF6 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1269.9241126 RMSD=5.332e-09 PG=C01 [X(C13H16F3N3O4)] 0 -4.3230589796 -0.1958396733 1.4804709384 0 -4.4670378647 -1.0176005368 -0.5242583652 0 -4.4672369639 1.1397961968 -0.2258824696 0 1.2095355505 -2.6522077892 0.8461212481 0 1.1238205101 2.6618000306 -0.9747229244 0 -0.1720773421 -3.4258539519 -0.6309581535 0 -0.1470798516 3.4345042724 0.5988891259 0 1.8129708136 0.0089273817 -0.0885605519 0 0.295187616 -2.5109609045 0.0422425935 0 0.2737294234 2.5187364668 -0.103389132 0 2.5447505752 -0.9131609944 -0.973740028 0 2.6066434508 0.9340658266 0.7381590663 0 0.4555089754 0.0046177591 -0.0340170971 0 3.5077768007 -0.1788862334 -1.9127608646 0 3.6350147075 0.2024268834 1.607319338 0 -0.3294173633 -1.1854477879 -0.0746742377 0 -0.3308731211 1.1899939603 0.0683603151 0 -2.4140761199 -0.0035662652 0.0796707314 0 -1.7145382552 -1.1973544452 -0.0574146559 0 -1.7131044568 1.1932438418 0.1653241386 0 4.1680326352 -1.1607541247 -2.8827269088 0 4.3643850765 1.1870871759 2.5234358316 0 -3.9078428418 -0.0171233552 0.1952424788 0 1.8154812774 -1.4424129565 -1.5888669896 0 3.0825408867 -1.663141486 -0.3867764675 0 1.9246198158 1.4655362777 1.403307532 0 3.0997049545 1.6821982839 0.1110659796 0 4.2809053144 0.3358704336 -1.3356134486 0 2.9538698676 0.5876912135 -2.4639088513 0 4.3634831862 -0.3154415134 0.9774238264 0 3.1218021008 -0.5615196486 2.1999683517 0 -2.2336832049 -2.146348641 -0.0902375239 0 -2.2342546166 2.1385497901 0.2407539511 0 4.8631993417 -0.6410271176 -3.5478330121 0 4.7325015824 -1.9294509478 -2.3446936723 0 3.4235345768 -1.6669077478 -3.5058433609 0 4.8890777528 1.9533546907 1.9433220453 0 3.6670612154 1.6961725848 3.1967384145 0 5.1053454132 0.6691540595 3.1386341251 Gaussian 16 25-Feb-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C13H16F3N3O4)] 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 0 319.1520095999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;3;8;9;10;4;5;6;7;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nF0F0F0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.3231,-.1958,1.4805;-4.467,-1.0176,-.5243;-4.4672,1.1398,-.2259;1.2095,-2.6522,.8461;1.1238,2.6618,-.9747;-.1721,-3.4259,-.631;-.1471,3.4345,.5989;1.813,.0089,-.0886;.2952,-2.511,.0422;.2737,2.5187,-.1034;2.5448,-.9132,-.9737;2.6066,.9341,.7382;.4555,.0046,-.034;3.5078,-.1789,-1.9128;3.635,.2024,1.6073;-.3294,-1.1854,-.0747;-.3309,1.19,.0684;-2.4141,-.0036,.0797;-1.7145,-1.1974,-.0574;-1.7131,1.1932,.1653;4.168,-1.1608,-2.8827;4.3644,1.1871,2.5234;-3.9078,-.0171,.1952;1.8155,-1.4424,-1.5889;3.0825,-1.6631,-.3868;1.9246,1.4655,1.4033;3.0997,1.6822,.1111;4.2809,.3359,-1.3356;2.9539,.5877,-2.4639;4.3635,-.3154,.9774;3.1218,-.5615,2.2;-2.2337,-2.1463,-.0902;-2.2343,2.1385,.2408;4.8632,-.641,-3.5478;4.7325,-1.9295,-2.3447;3.4235,-1.6669,-3.5058;4.8891,1.9534,1.9433;3.6671,1.6962,3.1967;5.1053,.6692,3.1386; oldchk=/home/apulgar/almacen/pesticidas/3_herbicides/trifluralin/gaussian/octan #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 trifluralin CONF6 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 19 19 19 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6.7500000 6.7500000 6.7500000 5.6000000 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 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1179 A 1041 A 1041 1510 1179 87 87 2118.6194899021 39 39 39 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 -0.0458951019 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.171396 0.000000 2.171716 2.177932 0.000000 6.086522 6.064105 6.910444 0.000000 6.622883 6.708100 5.842703 5.617962 0.000000 5.667607 4.925216 6.281532 2.165444 6.233543 0.000000 5.603159 6.304343 4.960816 6.240961 2.165298 6.969768 0.000000 6.336770 6.378252 6.382690 2.884338 2.880615 4.004040 4.006116 0.000000 5.362508 5.022931 6.006713 1.225644 5.336507 1.228237 5.987822 2.944590 0.000000 5.568483 5.929392 4.938952 5.340034 1.225702 5.984583 1.228375 2.944253 5.031851 0.000000 7.328336 7.026957 7.344515 2.849382 3.846997 3.716487 5.349888 1.472851 2.940360 4.206301 0.000000 7.060346 7.445782 7.142233 3.850315 2.849174 5.348334 3.722174 1.472842 4.206583 2.943106 2.519261 0.000000 5.016829 5.051409 5.055578 2.898607 2.896927 3.538127 3.539464 1.358564 2.521836 2.521636 2.467859 2.467288 0.000000 8.534418 8.138123 8.257441 4.360122 3.825266 5.072193 5.720398 2.497068 4.425081 4.583673 1.532429 3.012985 3.588829 0.000000 7.969043 8.466129 8.359771 3.822474 4.361371 5.715615 5.076169 2.496657 4.578906 4.426065 3.015805 1.532411 3.583625 3.542958 0.000000 4.398520 4.165357 4.748808 2.316814 4.209905 2.313791 4.672354 2.452866 1.469961 3.753078 3.023789 3.711265 1.426190 4.372161 4.524602 0.000000 4.455574 4.725731 4.147120 4.211922 2.317406 4.671222 2.313670 2.452674 3.753625 1.469898 3.711933 3.023761 1.426182 4.531435 4.367144 2.379745 0.000000 2.375590 2.368047 2.369833 4.553384 4.553310 4.152542 4.150806 4.230412 3.691685 3.690504 5.150437 5.149795 2.871848 6.250509 6.242407 2.401347 2.400927 0.000000 3.189436 2.797590 3.614970 3.388685 4.877582 2.770261 4.933739 3.728191 2.403017 4.214814 4.366000 4.883493 2.480804 5.634906 5.774811 1.385280 2.762206 1.390423 0.000000 3.235897 3.598264 2.782291 4.877787 3.391830 4.934055 2.768332 3.728307 4.215391 2.403465 4.885053 4.365265 2.481019 5.784356 5.627028 2.762311 1.385632 1.389623 2.400953 0.000000 9.595165 8.952503 9.323049 4.988131 5.245915 5.388664 7.201267 3.836905 5.037602 6.035641 2.518050 4.465089 4.822455 1.529979 4.722593 5.302153 5.871549 7.310201 6.525976 7.029914 0.000000 8.858439 9.599121 9.249786 5.244678 4.991308 7.197841 5.395190 3.836704 6.032433 5.040532 4.466805 2.518112 4.818518 4.720117 1.529969 5.866079 5.298382 7.303231 7.021372 6.518942 5.897246 0.000000 1.362408 1.353268 1.352306 5.792657 5.819200 5.124256 5.120547 5.727908 4.889591 4.899522 6.618562 6.605910 4.369425 7.711113 7.677035 3.773985 3.777293 1.498292 2.503471 2.506544 8.717887 8.677578 0.000000 6.975418 6.386228 6.928065 2.785667 4.207152 2.966819 5.694053 2.087418 2.472571 4.502705 1.091019 3.418865 2.522098 2.136650 4.028872 2.638068 3.779260 4.769010 3.855702 4.740758 2.699612 5.506561 6.162056 0.000000 7.777049 7.578375 8.054905 2.450804 4.784076 3.709356 6.114571 2.120508 2.944859 5.045576 1.093716 2.870095 3.131638 2.170822 2.786035 3.459344 4.472016 5.760604 4.830880 5.609097 2.767753 4.270394 7.205108 1.760450 0.000000 6.465262 7.122834 6.604256 4.216351 2.779812 5.697374 2.969152 2.088024 4.507780 2.470790 3.419520 1.090889 2.521601 4.025770 2.136005 3.780586 2.635385 4.768077 4.740060 3.852244 5.504579 2.699014 6.138023 4.173870 3.786001 0.000000 7.778157 8.059041 7.593836 4.785407 2.458186 6.111248 3.721580 2.120229 5.045061 2.954983 2.867171 1.093644 3.134820 2.779574 2.171418 4.474011 3.465971 5.765810 5.612232 4.837887 4.264563 2.768407 7.211138 3.781825 3.382224 1.760016 0.000000 9.068696 8.889133 8.854817 4.808523 3.937940 5.871641 5.740286 2.784373 5.088112 4.726599 2.169162 2.731579 4.054323 1.093527 3.015930 5.015920 4.895832 6.851352 6.319012 6.238273 2.155501 3.952695 8.338089 3.050368 2.516430 3.785487 2.302328 0.000000 8.314189 7.836394 7.770869 4.949338 3.141446 5.407384 5.205859 2.697943 4.790723 4.060067 2.154191 3.239411 3.533575 1.094631 4.145755 4.430851 4.191025 5.969441 5.547219 5.390752 2.169484 5.217512 7.383765 2.486554 3.065499 4.096990 2.801733 1.759968 0.000000 8.701918 8.984775 9.030353 3.927480 4.813549 5.729997 5.877973 2.783281 4.716556 5.091837 2.733514 2.169102 4.049409 3.017292 1.093445 4.887447 5.012955 6.843869 6.228243 6.313522 3.956453 2.155863 8.313581 3.787905 2.306112 3.049805 2.517593 2.404406 3.826935 0.000000 7.488481 8.075885 8.146947 3.140166 4.945744 5.202711 5.405298 2.697372 4.055348 4.785912 3.244852 2.153846 3.524248 4.148485 1.094639 4.180215 4.419561 5.954236 5.374965 5.531301 5.223741 2.169394 7.330157 4.103379 2.811825 2.485331 3.065660 3.827423 4.806312 1.759813 0.000000 3.261457 2.539748 3.975665 3.603945 5.930720 2.485907 5.997894 4.584826 2.558453 5.296254 5.013458 5.796892 3.444063 6.336944 6.545232 2.133026 3.844089 2.157064 1.082210 3.389571 7.053464 7.840764 2.723584 4.374603 5.346369 5.706827 6.568358 7.081824 6.326136 6.929266 6.036385 0.000000 3.368884 3.941047 2.490275 5.931064 3.609410 5.997920 2.482752 4.585169 5.296738 2.559875 5.798864 5.013231 3.444415 6.555842 6.329644 3.844068 2.133621 2.155677 3.389287 1.082077 7.850530 7.046841 2.729450 5.707116 6.566199 4.370436 5.355016 6.941318 6.052850 7.077775 6.310011 4.297663 0.000000 10.481859 9.815148 10.062988 6.058130 5.613601 6.451157 7.675165 4.657564 6.103444 6.550690 3.474941 5.093397 5.673755 2.173524 5.366139 6.270765 6.588466 8.156217 7.467205 7.771735 1.093499 6.360120 9.556728 3.710573 3.769316 6.130795 4.679191 2.487431 2.515985 4.564392 6.006331 8.036585 8.511950 0.000000 9.982007 9.422154 9.926975 4.807803 5.998248 5.406571 7.826047 4.167866 5.072019 6.685093 2.774638 4.714126 5.231875 2.179677 4.622530 5.597281 6.418063 7.788462 6.879821 7.589285 1.094988 5.791978 9.206727 3.052456 2.574244 5.784259 4.662702 2.520687 3.084436 3.711828 5.011940 7.325118 8.471650 1.767671 0.000000 9.329367 8.460058 8.994443 4.981185 5.516608 4.928213 7.458051 4.132815 4.804986 6.246406 2.784231 5.044198 4.863821 2.181563 5.448263 5.107776 5.918817 7.049845 6.205798 6.931306 1.094871 6.736668 8.376689 2.512177 3.137653 6.013212 4.939981 3.075078 2.527732 4.775945 5.819726 6.625733 7.780044 1.768284 1.769348 0.000000 9.470836 10.121879 9.638877 5.996173 4.816019 7.821643 5.418873 4.167947 6.681919 5.080366 4.714025 2.775045 5.231059 4.617772 2.179752 6.415378 5.598758 7.787091 7.585358 6.879524 5.788638 1.094989 9.182831 5.783995 4.666045 3.052473 2.575372 3.706420 5.003374 2.521239 3.084432 8.466207 7.326316 6.073242 5.786862 6.704291 0.000000 8.388522 9.347403 8.842550 5.520258 4.980120 7.458244 4.931358 4.132510 6.246627 4.804389 5.045899 2.783865 4.859342 5.445016 2.181412 5.914196 5.101612 7.041694 6.922689 6.195853 6.735941 1.094881 8.326075 6.015072 4.946538 2.511113 3.137429 4.771733 5.812082 3.075216 2.527456 7.770969 6.615064 7.237575 6.707293 7.502947 1.769327 0.000000 9.612103 10.387129 10.157549 5.609313 6.061591 7.670079 6.456426 4.657297 6.545104 6.105422 5.096272 3.475050 5.668183 5.365444 2.173622 6.580391 6.265008 8.145644 7.759471 7.456977 6.362697 1.093502 9.506424 6.134426 4.686135 3.709798 3.770281 4.561762 6.001997 2.488095 2.515968 8.497883 8.026616 6.817921 6.079362 7.241185 1.767686 1.768277 0.000000 C13H16F3N3O4 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 0 319.1520095999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;3;8;9;10;4;5;6;7;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nF0F0F0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.5381,.1476,-1.2707;4.5867,-1.1572,.4642;4.5937,1.0052,.7238;-1.0099,-2.3399,-1.5486;-1.0328,2.3371,1.5637;.3005,-3.4754,-.2515;.3107,3.4725,.3011;-1.6681,.0022,.0008;-.1366,-2.4154,-.6921;-.1406,2.4122,.7267;-2.439,-1.1078,.5865;-2.4237,1.1139,-.6012;-.3096,-.0002,.0126;-3.4495,-.6273,1.6336;-3.4056,.6359,-1.6763;.4767,-1.1686,-.2124;.4765,1.1653,.2526;2.5621,-.0049,.0392;1.8611,-1.1881,-.1653;1.8618,1.1807,.2265;-4.1528,-1.8173,2.2894;-4.0929,1.8273,-2.3465;4.0598,-.002,-.0038;-1.7388,-1.7823,1.0815;-2.9447,-1.6795,-.1969;-1.7119,1.7906,-1.0759;-2.9496,1.6827,.1707;-4.1953,.0239,1.1694;-2.926,-.0307,2.3873;-4.1622,-.0183,-1.2344;-2.8613,.0428,-2.418;2.3814,-2.1189,-.3495;2.3826,2.1095,.4188;-4.8816,-1.4772,3.0303;-4.6875,-2.4192,1.5472;-3.4379,-2.4716,2.7988;-4.6481,2.4259,-1.6168;-3.3653,2.4843,-2.834;-4.801,1.4891,-3.108; 0.3595122 0.1653109 0.1379562 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= 1041 RedAO= T EigKep= 1.95D-06 NBF= 1041 NBsUse= 1036 1.00D-06 EigRej= 4.52D-07 NBFU= 1036 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= 1159 1156 1159 1159 1159 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1269.92818639702 -1270.00665464612 -0.078468249107 -1270.00638005356 0.000274592562 -1270.00730822978 -0.000928176218 -1270.00735619784 -0.000047968059 -1270.00736048294 -0.000004285097 -1270.00736136155 -0.000000878618 -1270.00736137980 -0.000000018250 -1270.00736139857 -0.000000018765 -1270.00736139905 -0.000000000478 -1270.00736139937 -0.000000000318 -1270.00736139924 0.000000000124 -1270.00736140 12 1.264882083553e+03 -7.214156470453e+03 2.560686010203e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11321820612 LenY= 11320429392 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. PT14840.400S 2023-02-25T02:01:40.000 -24.72572 -24.72515 -24.72027 -19.18154 -19.18136 -19.18068 -19.18049 -14.57375 -14.57362 -14.35820 -10.44121 -10.27604 -10.25721 -10.25693 -10.22749 -10.22719 -10.22264 -10.20643 -10.20637 -10.16646 -10.16641 -10.15531 -10.15529 -1.32531 -1.25370 -1.25344 -1.24129 -1.23523 -1.07925 -1.07892 -0.98194 -0.91296 -0.85411 -0.83340 -0.79203 -0.78338 -0.74276 -0.72716 -0.72646 -0.70257 -0.67150 -0.63756 -0.62348 -0.61224 -0.60646 -0.59876 -0.59711 -0.58652 -0.56785 -0.56473 -0.54860 -0.54638 -0.54445 -0.53970 -0.52984 -0.50695 -0.49649 -0.48883 -0.48451 -0.47894 -0.46111 -0.45438 -0.45037 -0.44540 -0.43358 -0.42853 -0.42148 -0.41762 -0.41105 -0.40846 -0.38978 -0.38564 -0.36873 -0.36719 -0.35262 -0.35189 -0.34668 -0.34166 -0.34027 -0.33901 -0.33868 -0.33488 -0.32917 -0.32671 -0.30896 -0.29752 -0.23369 -0.11384 -0.10684 -0.04767 -0.03959 0.00190 0.01174 0.01896 0.02138 0.02529 0.03469 0.03799 0.03908 0.04127 0.05367 0.05446 0.05727 0.06185 0.06718 0.07289 0.07399 0.08077 0.08345 0.08472 0.08538 0.09077 0.09293 0.10013 0.10298 0.10787 0.11121 0.11284 0.11425 0.12117 0.12204 0.12353 0.12489 0.12928 0.14022 0.14177 0.14661 0.14794 0.15261 0.15619 0.15686 0.15979 0.16146 0.16434 0.17059 0.17261 0.17668 0.17987 0.18500 0.18808 0.18957 0.19101 0.19426 0.19573 0.19953 0.20140 0.20614 0.20939 0.21340 0.21478 0.21747 0.21779 0.21885 0.22205 0.22630 0.23084 0.23621 0.23802 0.24031 0.24181 0.24387 0.24966 0.25127 0.25417 0.25821 0.26171 0.26537 0.26832 0.27109 0.27265 0.27638 0.27916 0.28116 0.28850 0.29149 0.29484 0.29610 0.29786 0.30795 0.31057 0.31303 0.31641 0.31951 0.32373 0.33125 0.33389 0.33487 0.33585 0.33821 0.34131 0.34364 0.34891 0.35021 0.35100 0.35723 0.35966 0.36321 0.36543 0.36931 0.37347 0.37468 0.37956 0.38315 0.38756 0.38910 0.39151 0.39675 0.39996 0.40203 0.40779 0.40906 0.41316 0.41804 0.41981 0.42224 0.42973 0.43214 0.43484 0.43666 0.44000 0.44499 0.45198 0.45497 0.45612 0.45903 0.46978 0.47050 0.47361 0.47976 0.48496 0.48579 0.49105 0.49460 0.49677 0.50698 0.51426 0.51622 0.51964 0.52318 0.52887 0.53337 0.54384 0.55025 0.55305 0.56112 0.56308 0.56500 0.57322 0.57918 0.58271 0.59187 0.59469 0.60131 0.60454 0.60992 0.61658 0.61908 0.62231 0.62488 0.62725 0.63177 0.63437 0.63692 0.64049 0.64292 0.64595 0.65527 0.65823 0.66231 0.66631 0.67431 0.67845 0.68095 0.68566 0.68656 0.69100 0.69489 0.69854 0.70545 0.70884 0.71565 0.71664 0.72291 0.72759 0.73745 0.74014 0.74298 0.74579 0.75382 0.76194 0.76454 0.76660 0.77100 0.77777 0.78410 0.79329 0.79843 0.80363 0.80436 0.81256 0.81497 0.81658 0.82255 0.82478 0.83165 0.83974 0.84334 0.85435 0.86581 0.87325 0.87895 0.88598 0.88905 0.89588 0.90441 0.91072 0.92054 0.92542 0.93881 0.94280 0.95305 0.96566 0.96895 0.97172 0.98153 0.99074 1.00278 1.00502 1.01327 1.02196 1.02465 1.03451 1.04367 1.04725 1.04928 1.05379 1.05805 1.06797 1.07026 1.07384 1.07757 1.08634 1.08715 1.09122 1.09340 1.09789 1.10542 1.10935 1.11421 1.11692 1.11943 1.12628 1.12764 1.13295 1.14130 1.14273 1.14385 1.14873 1.15022 1.15756 1.16046 1.17267 1.17532 1.17804 1.18505 1.19118 1.19680 1.20186 1.20237 1.20818 1.20944 1.21896 1.22482 1.22706 1.23076 1.23412 1.23820 1.24068 1.24096 1.25394 1.26657 1.26760 1.27247 1.28184 1.28473 1.28798 1.29290 1.29616 1.29918 1.30409 1.30994 1.31142 1.31963 1.31990 1.32563 1.32829 1.33683 1.34142 1.34273 1.35012 1.35107 1.35335 1.36272 1.36682 1.36755 1.36963 1.37329 1.38035 1.39061 1.39637 1.39942 1.40767 1.41078 1.41696 1.41761 1.42214 1.42336 1.42705 1.43979 1.44340 1.44763 1.44946 1.45792 1.46958 1.47027 1.47469 1.47874 1.48624 1.49226 1.49415 1.50115 1.50249 1.50597 1.51479 1.52025 1.53063 1.53178 1.53320 1.54512 1.54710 1.55745 1.56679 1.57005 1.57309 1.57605 1.58566 1.59714 1.60892 1.61663 1.62005 1.62271 1.62599 1.62895 1.63417 1.64558 1.65078 1.67085 1.67822 1.68206 1.68484 1.69016 1.69471 1.70192 1.71771 1.72183 1.73222 1.73289 1.74911 1.75896 1.76537 1.77622 1.77758 1.78294 1.78895 1.79351 1.80662 1.81242 1.81398 1.82079 1.82479 1.83095 1.84566 1.85479 1.86329 1.86720 1.87930 1.89776 1.90708 1.92460 1.93205 1.93751 1.94664 1.95554 1.95765 1.96366 1.96541 1.97497 1.99366 1.99506 2.00692 2.01714 2.02907 2.03174 2.04201 2.04807 2.06411 2.07889 2.08232 2.09055 2.10074 2.11750 2.13446 2.13988 2.15862 2.16819 2.16948 2.17651 2.18244 2.20616 2.21708 2.22990 2.23466 2.23640 2.24733 2.25626 2.26418 2.27284 2.29243 2.30735 2.31466 2.32424 2.32732 2.34557 2.35755 2.35944 2.36736 2.37278 2.38761 2.41016 2.42378 2.44083 2.44459 2.44978 2.46240 2.47848 2.48331 2.49598 2.52468 2.55379 2.56901 2.57533 2.59917 2.60994 2.61441 2.62295 2.65148 2.65370 2.66739 2.67078 2.68481 2.69346 2.70155 2.70910 2.73726 2.73995 2.74484 2.75608 2.78170 2.79220 2.80725 2.81163 2.83085 2.84569 2.85398 2.86050 2.88319 2.89092 2.89854 2.91661 2.91845 2.92260 2.92470 2.92573 2.93762 2.94293 2.95136 2.95443 2.97107 2.97417 2.97876 2.98836 3.00346 3.00814 3.01245 3.04427 3.05233 3.07109 3.07641 3.08683 3.09694 3.10461 3.11629 3.12620 3.12813 3.13531 3.15056 3.15465 3.16618 3.16863 3.17612 3.18708 3.19689 3.20228 3.20790 3.21262 3.22008 3.22934 3.23153 3.24003 3.24391 3.25279 3.26028 3.26677 3.26955 3.27763 3.28080 3.29111 3.29620 3.30876 3.31630 3.32944 3.33201 3.34418 3.34755 3.35114 3.36175 3.37613 3.37993 3.38978 3.39236 3.40912 3.42048 3.42124 3.43327 3.44520 3.44885 3.46094 3.47371 3.48112 3.48667 3.50631 3.51065 3.51607 3.52696 3.53294 3.53937 3.54791 3.55787 3.56691 3.56821 3.57693 3.58021 3.58758 3.59980 3.61179 3.61600 3.63273 3.64326 3.65352 3.66088 3.66526 3.67272 3.68255 3.68915 3.69224 3.72239 3.73112 3.74404 3.75927 3.76762 3.77541 3.77848 3.78433 3.80129 3.81344 3.85797 3.86639 3.86941 3.87275 3.90274 3.91974 3.91999 3.93510 3.95956 3.96026 3.97127 3.97429 3.98377 3.98517 3.99765 4.00415 4.01690 4.02234 4.05305 4.05694 4.07797 4.09882 4.10385 4.11875 4.13457 4.14573 4.15414 4.15694 4.18132 4.20180 4.21903 4.22474 4.23463 4.23866 4.24886 4.27716 4.28274 4.28531 4.29623 4.30526 4.30887 4.32063 4.32910 4.32995 4.33210 4.33686 4.35110 4.35337 4.37512 4.39395 4.39825 4.39959 4.43215 4.44133 4.46207 4.46808 4.46960 4.48774 4.50186 4.50869 4.51800 4.52349 4.52774 4.55152 4.55254 4.56097 4.57214 4.58728 4.60834 4.61226 4.62613 4.62964 4.63682 4.64234 4.65179 4.66401 4.66980 4.68667 4.69440 4.69987 4.70384 4.70645 4.70898 4.70968 4.71425 4.72275 4.73844 4.74355 4.75703 4.76542 4.76932 4.77823 4.80727 4.81666 4.82640 4.83730 4.85122 4.85496 4.87562 4.88293 4.90350 4.91115 4.92020 4.92707 4.93157 4.94601 4.95372 4.95831 4.97398 5.00064 5.01412 5.02962 5.03658 5.04628 5.05232 5.06899 5.08936 5.09475 5.09926 5.10995 5.14379 5.14844 5.16356 5.16426 5.17683 5.18358 5.22438 5.26115 5.28542 5.31000 5.32055 5.36578 5.38281 5.41215 5.44380 5.45800 5.45969 5.49460 5.50412 5.50900 5.50975 5.52038 5.55680 5.58735 5.59119 5.61844 5.62186 5.64406 5.65142 5.65700 5.68757 5.71078 5.71605 5.75128 5.76718 5.76976 5.79445 5.80216 5.81064 5.81624 5.83551 5.84309 5.86387 5.88995 5.93086 5.94853 5.98585 6.02263 6.22191 6.22403 6.24520 6.32273 6.36546 6.38469 6.40125 6.43548 6.46760 6.47319 6.48608 6.51687 6.51913 6.52964 6.55216 6.58223 6.58758 6.59551 6.60634 6.62395 6.62458 6.67221 6.67558 6.71636 6.72889 6.73406 6.78007 6.82733 6.83022 6.84457 6.89252 6.91811 7.01685 7.04423 7.05012 7.10193 7.10644 7.13357 7.17292 7.18219 7.18946 7.19925 7.21127 7.23359 7.26848 7.28592 7.28949 7.31320 7.33486 7.33733 7.35139 7.35497 7.35743 7.36920 7.38469 7.40835 7.43126 7.43516 7.45473 7.46820 7.52370 7.54484 7.55049 7.56505 7.57068 7.60171 7.64241 7.65956 7.67632 7.68739 7.71812 7.72117 7.74065 7.76646 7.79045 7.80953 7.84565 7.84650 7.85849 7.92635 7.93490 7.95653 7.96076 7.96578 7.98562 8.01280 8.05347 8.09207 8.09822 8.11386 8.12638 8.15366 8.16702 8.18913 8.20052 8.30624 8.33944 8.35747 8.36472 8.40333 8.43866 8.46906 8.51354 8.59552 8.61374 8.65188 8.97372 9.09193 9.12210 9.31448 10.34962 10.35141 10.44951 10.45242 10.62743 10.72911 10.76058 10.76351 10.94426 11.15875 11.18727 11.20542 11.21028 11.34980 11.39416 14.31749 14.31841 14.32962 14.33630 14.36763 14.37457 14.38744 14.38870 14.58411 14.58494 14.59877 14.59945 14.67257 14.67614 14.86173 14.86209 14.97863 14.99224 15.43015 15.44409 19.28384 19.29233 19.31213 19.34310 19.34430 19.35212 19.36455 19.36902 19.39600 19.44782 19.45153 19.45586 19.61745 19.84096 19.85408 24.25525 24.26682 24.28309 24.43144 24.45695 24.46808 24.52735 24.54270 24.87383 25.02962 25.28892 25.41391 25.74325 36.13230 36.13748 36.16567 50.33750 50.34597 50.49746 50.51124 66.96043 67.02872 67.04660 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 F F F O O O O N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.462700 -0.510396 -0.522288 -0.412077 -0.413409 -0.455503 -0.458113 -0.095413 0.022095 0.027906 -0.476089 -0.474785 0.356143 0.054849 0.055988 0.559614 0.570179 0.304264 -0.311734 -0.357634 -0.646679 -0.647420 1.548777 0.206426 0.182783 0.208223 0.182390 0.172328 0.156427 0.172093 0.156391 0.177449 0.177968 0.150435 0.163806 0.161820 0.163761 0.161675 0.150450 -0.00000 -3.5664 -0.0140 0.0808 3.5673 -132.7089 -160.5737 -137.2940 -0.0165 0.6407 -8.5288 10.8166 -17.0482 6.2315 -0.0165 0.6407 -8.5288 -45.8460 0.3419 0.9052 35.4948 -0.3421 1.9918 19.4035 -0.4467 -1.8904 19.2025 -6469.6448 -2918.4888 -1196.0860 -0.3497 7.5756 1.0729 -35.4868 4.9383 12.3167 -1442.9230 -1245.2967 -641.5717 10.6156 -5.0799 -1.3040 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GANDULLAS APULGAR 2023-02-25T00:00:00.000 0 Single Point trifluralin CONF6 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1270.0073614 RMSD=5.290e-09 Dipole=1.399844,0.0078719,-0.100775 Quadrupole=8.0839175,-14.6740609,6.5901434,0.0361083,0.3880322,1.2743491 PG=C01 [X(C13H16F3N3O4)] 0 -4.3230589796 -0.1958396733 1.4804709384 0 -4.4670378647 -1.0176005368 -0.5242583652 0 -4.4672369639 1.1397961968 -0.2258824696 0 1.2095355505 -2.6522077892 0.8461212481 0 1.1238205101 2.6618000306 -0.9747229244 0 -0.1720773421 -3.4258539519 -0.6309581535 0 -0.1470798516 3.4345042724 0.5988891259 0 1.8129708136 0.0089273817 -0.0885605519 0 0.295187616 -2.5109609045 0.0422425935 0 0.2737294234 2.5187364668 -0.103389132 0 2.5447505752 -0.9131609944 -0.973740028 0 2.6066434508 0.9340658266 0.7381590663 0 0.4555089754 0.0046177591 -0.0340170971 0 3.5077768007 -0.1788862334 -1.9127608646 0 3.6350147075 0.2024268834 1.607319338 0 -0.3294173633 -1.1854477879 -0.0746742377 0 -0.3308731211 1.1899939603 0.0683603151 0 -2.4140761199 -0.0035662652 0.0796707314 0 -1.7145382552 -1.1973544452 -0.0574146559 0 -1.7131044568 1.1932438418 0.1653241386 0 4.1680326352 -1.1607541247 -2.8827269088 0 4.3643850765 1.1870871759 2.5234358316 0 -3.9078428418 -0.0171233552 0.1952424788 0 1.8154812774 -1.4424129565 -1.5888669896 0 3.0825408867 -1.663141486 -0.3867764675 0 1.9246198158 1.4655362777 1.403307532 0 3.0997049545 1.6821982839 0.1110659796 0 4.2809053144 0.3358704336 -1.3356134486 0 2.9538698676 0.5876912135 -2.4639088513 0 4.3634831862 -0.3154415134 0.9774238264 0 3.1218021008 -0.5615196486 2.1999683517 0 -2.2336832049 -2.146348641 -0.0902375239 0 -2.2342546166 2.1385497901 0.2407539511 0 4.8631993417 -0.6410271176 -3.5478330121 0 4.7325015824 -1.9294509478 -2.3446936723 0 3.4235345768 -1.6669077478 -3.5058433609 0 4.8890777528 1.9533546907 1.9433220453 0 3.6670612154 1.6961725848 3.1967384145 0 5.1053454132 0.6691540595 3.1386341251