Gaussian 16 GINC-BRAOJOS PAULAPLA Optimization nuarimol CONF17 octanol EM64L-G16RevC.01 17-Nov-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 34 34 81 81 564 (5D, 7F) 6-311+G(d,p) 96 96 C1[X(C17H12ClFN2O)] C1[X(C17H12ClFN2O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 302.6461031999998 0 1 AuxInfo=1/0/N:19,21,13,18,10,11,16,17,14,15,22,7,9,20,8,12,6,1,2,4,5,3/E:(5,6)(7,8)(9,10)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.2,21.2/rA:34ClFON2N2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s3;s6;s6;s6;s7;s7;s1s8;s8;s4s9;s5s9;s10;s11;s12;s13;s2s16s17;s18s19;s4s5;s10;s11;s13;s3;s14;s15;s16;s17;s18;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2851014/Gau-25912.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2851014/" chk=/home/paulapla/almacen/ADAMA/censo_results/nuarimol/octanol/CONF17/opt-b3ly #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 nuarimol CONF17 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 19 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 -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 1 2 3 3 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 13 13 14 15 16 16 17 17 18 18 19 19 21 22 12 20 6 26 14 22 15 22 7 8 9 10 11 12 13 14 15 16 23 17 24 18 19 25 27 28 20 29 20 30 21 31 21 32 33 34 1.7331 1.3407 1.4086 0.9629 1.3262 1.3223 1.3264 1.3229 1.5339 1.5326 1.5177 1.3963 1.3896 1.4 1.3927 1.3866 1.3878 1.3837 1.0829 1.3897 1.0809 1.3864 1.3874 1.0807 1.0853 1.083 1.3821 1.0822 1.377 1.0822 1.3857 1.0818 1.3836 1.0817 1.0819 1.0836 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 14 15 3 3 3 7 7 8 6 6 10 6 6 12 6 6 14 7 7 16 7 7 17 1 1 8 8 8 19 4 4 9 5 5 9 10 10 20 11 11 20 12 12 21 13 13 21 2 2 16 18 18 19 4 4 5 3 4 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 26 22 22 7 8 9 8 9 9 10 11 11 12 13 13 14 15 15 16 23 23 17 24 24 8 18 18 19 25 25 9 27 27 9 28 28 20 29 29 20 30 30 21 31 31 21 32 32 16 17 17 19 33 33 5 34 34 109.7881 116.5533 116.8742 108.998 110.2296 106.2252 111.759 110.2789 109.2009 118.7267 123.246 118.0263 121.2794 121.8199 116.8979 122.3146 122.1542 115.5211 121.5074 121.0691 117.414 121.3914 121.0535 117.5547 121.839 116.4821 121.6597 121.9961 119.5916 118.4106 122.6684 116.301 121.0306 122.2895 116.3352 121.3747 118.5895 120.7664 120.644 118.701 120.56 120.7384 119.9977 119.8044 120.1976 119.8458 119.6258 120.5284 118.965 119.2517 121.7833 119.5936 119.6452 120.7596 126.0848 116.944 116.9711 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 26 26 26 22 22 14 14 22 22 15 15 3 3 8 8 9 9 3 3 7 7 9 9 3 3 7 7 8 8 6 6 11 11 6 6 10 10 6 6 13 13 6 6 12 12 6 6 15 15 6 6 14 14 7 7 23 23 7 7 24 24 1 1 8 8 8 8 25 25 10 10 29 29 11 11 30 30 12 12 31 31 13 13 32 32 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 6 6 6 14 14 22 22 15 15 22 22 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 7 8 9 9 27 5 34 9 28 4 34 10 11 10 11 10 11 12 13 12 13 12 13 14 15 14 15 14 15 16 23 16 23 17 24 17 24 1 18 1 18 19 25 19 25 4 27 4 27 5 28 5 28 20 29 20 29 20 30 20 30 21 31 21 31 21 32 21 32 2 17 2 17 2 16 2 16 19 33 19 33 18 33 18 33 75.886 -47.1187 -165.3011 0.3024 -179.7478 -0.7924 179.3406 0.5515 -179.737 0.3722 -179.7607 -47.3825 132.2457 74.7025 -105.6693 -163.6299 15.9983 -53.1153 127.5145 -174.4905 6.1393 63.2223 -116.1479 154.9192 -26.2845 -87.1136 91.6826 36.0585 -145.1453 179.741 -1.4067 0.0932 178.9455 -179.5048 0.2498 0.1258 179.8805 -2.0146 179.6349 177.3853 -0.9651 -179.7279 0.7452 0.8757 -178.6513 179.3763 -0.5712 0.5056 -179.4419 -179.824 0.4788 -0.9513 179.3515 -0.3316 179.7665 -179.2242 0.8739 -0.0983 179.6112 -179.8612 -0.1517 -178.1508 1.6482 0.2835 -179.9174 -0.1024 179.9407 179.43 -0.527 -179.6314 0.3625 0.2706 -179.7355 179.8421 -0.1518 0.1332 -179.8607 0.5289 -179.9151 -179.2694 0.2866 -0.6184 179.8306 179.3381 -0.2129 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 586 A 564 A 905 586 1895.7691222619 34 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= 564 RedAO= T EigKep= 1.57D-06 NBF= 564 NBsUse= 559 1.00D-06 EigRej= 8.67D-07 NBFU= 559 Berny optimization. local minimum Step number 25 out of a maximum of 188 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00215 0.00585 0.00693 0.01181 0.01463 0.01702 0.01764 0.02085 0.02212 0.02215 0.02243 0.02262 0.02265 0.02274 0.02278 0.02283 0.02292 0.02305 0.02313 0.02337 0.02350 0.02391 0.02414 0.02443 0.02566 0.02643 0.02713 0.03363 0.04186 0.07375 0.09493 0.10182 0.14947 0.15469 0.15767 0.15919 0.15985 0.15999 0.16003 0.16008 0.16014 0.16081 0.16114 0.16173 0.18727 0.20247 0.21666 0.21992 0.22046 0.22637 0.22813 0.22962 0.23240 0.23469 0.23902 0.24879 0.25531 0.26878 0.27672 0.29338 0.31861 0.32343 0.34505 0.35142 0.35383 0.35588 0.35679 0.35723 0.35734 0.35771 0.35775 0.35804 0.35985 0.36770 0.37874 0.41439 0.43204 0.43528 0.43849 0.45010 0.45816 0.46776 0.47066 0.47630 0.47829 0.48016 0.48462 0.48993 0.50423 0.51655 0.53357 0.55004 0.55917 0.58251 0.59631 0.60225 -5.50543773e-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 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 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 3.34298 2.57826 2.71195 1.82480 2.52969 2.51951 2.52670 2.52369 2.92267 2.91644 2.89338 2.63742 2.64717 2.66044 2.64695 2.62983 2.63497 2.63748 2.04397 2.62930 2.04646 2.63066 2.63174 2.04296 2.05096 2.04818 2.61160 2.04703 2.61800 2.04692 2.63028 2.04638 2.62725 2.04815 2.04842 2.05050 1.89511 2.03224 2.03332 1.91975 1.89410 1.84892 1.96147 1.87449 1.96179 2.10351 2.10911 2.07056 2.13555 2.11293 2.03347 2.15248 2.10729 2.02237 2.11296 2.09957 2.07061 2.11504 2.10310 2.06499 2.13349 2.02168 2.12801 2.13250 2.08014 2.07054 2.13852 2.03208 2.11255 2.13669 2.03938 2.10709 2.06572 2.11913 2.09833 2.06370 2.12129 2.09819 2.09364 2.08669 2.10285 2.09252 2.08755 2.10311 2.07392 2.07090 2.13836 2.08606 2.08790 2.10922 2.20319 2.04040 2.03959 1.41988 -0.73242 -2.84266 0.00339 -3.12967 -0.00433 3.13763 0.00815 -3.13939 -0.00134 3.13988 -0.25907 2.88476 1.85328 -1.28608 -2.26352 0.88031 -1.03310 2.05322 3.12308 -0.07378 1.00592 -2.19094 2.58286 -0.60981 -1.64915 1.44136 0.51703 -2.67564 -3.13364 0.01924 0.00577 -3.12454 3.13013 -0.00086 -0.00927 -3.14026 -0.02974 3.10837 -3.11843 0.01968 -3.10482 0.03340 -0.01540 3.12283 3.09554 -0.05497 0.00273 3.13541 -3.10297 0.04480 -0.00880 3.13897 0.00048 -3.13729 3.13097 -0.00680 0.00634 -3.13938 3.13756 -0.00816 3.12813 -0.00996 -0.01018 3.13491 0.00161 -3.14069 -3.13664 0.00426 -3.14089 -0.00357 -0.00307 3.13425 3.13753 0.00020 0.00000 -3.13732 -0.00451 -3.14097 3.13355 -0.00291 0.00871 -3.13808 -3.13217 0.00422 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -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 0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00025 0.00021 0.00019 -0.00002 -0.00010 -0.00000 0.00004 -0.00021 -0.00013 -0.00006 -0.00017 0.00013 -0.00010 0.00008 -0.00005 0.00011 -0.00016 -0.00011 -0.00006 0.00015 -0.00002 -0.00009 0.00005 0.00006 0.00002 0.00003 0.00006 -0.00002 -0.00022 -0.00001 0.00010 -0.00002 -0.00007 -0.00001 0.00000 0.00002 0.00023 0.00003 0.00008 -0.00054 0.00010 0.00026 -0.00040 0.00124 -0.00064 -0.00019 0.00042 -0.00024 0.00014 -0.00011 -0.00001 -0.00021 0.00022 0.00003 0.00016 0.00011 -0.00027 0.00016 0.00014 -0.00029 0.00012 -0.00020 0.00008 -0.00003 -0.00001 0.00004 -0.00005 0.00002 0.00003 -0.00006 -0.00013 0.00019 -0.00006 0.00002 0.00004 -0.00007 0.00001 0.00005 -0.00009 0.00011 -0.00002 0.00003 -0.00001 -0.00002 -0.00009 0.00005 0.00004 0.00003 -0.00002 -0.00002 -0.00002 -0.00004 0.00006 0.00673 0.00750 0.00806 0.00002 -0.00014 -0.00011 -0.00050 0.00023 0.00021 -0.00001 0.00037 -0.01166 -0.00974 -0.01218 -0.01026 -0.01237 -0.01045 0.00198 0.00259 0.00285 0.00346 0.00200 0.00260 -0.00176 -0.00087 -0.00165 -0.00075 -0.00169 -0.00080 0.00204 0.00188 0.00016 0.00001 -0.00211 -0.00276 -0.00023 -0.00088 -0.00098 -0.00049 -0.00156 -0.00106 0.00026 0.00033 0.00084 0.00091 0.00103 0.00120 0.00018 0.00034 -0.00113 -0.00111 -0.00031 -0.00029 0.00003 -0.00000 0.00019 0.00015 0.00010 -0.00021 0.00073 0.00043 0.00098 0.00086 0.00051 0.00039 -0.00007 0.00000 -0.00013 -0.00006 -0.00002 -0.00018 0.00001 -0.00014 -0.00004 0.00011 0.00026 0.00042 0.00031 0.00003 0.00043 0.00015 -0.00053 -0.00024 -0.00060 -0.00032 -0.00023 -0.00019 -0.00017 0.00002 0.00011 -0.00001 -0.00004 0.00021 0.00009 0.00005 0.00015 -0.00012 0.00008 -0.00009 0.00006 -0.00013 0.00016 0.00009 0.00005 -0.00014 0.00003 0.00009 -0.00005 -0.00006 -0.00002 -0.00003 -0.00005 0.00002 0.00021 0.00001 -0.00010 0.00002 0.00006 0.00001 -0.00000 -0.00002 -0.00026 -0.00002 -0.00007 0.00050 -0.00006 -0.00023 0.00039 -0.00123 0.00062 0.00015 -0.00040 0.00025 -0.00011 0.00008 0.00000 0.00016 -0.00017 -0.00002 -0.00015 -0.00011 0.00026 -0.00017 -0.00014 0.00030 -0.00012 0.00019 -0.00007 0.00004 0.00000 -0.00004 0.00005 -0.00003 -0.00003 0.00006 0.00013 -0.00018 0.00005 -0.00001 -0.00004 0.00006 -0.00001 -0.00005 0.00008 -0.00010 0.00002 -0.00003 0.00001 0.00002 0.00007 -0.00004 -0.00003 -0.00003 0.00002 0.00001 0.00002 0.00005 -0.00007 -0.00614 -0.00690 -0.00746 -0.00009 0.00027 0.00005 0.00061 -0.00027 -0.00025 0.00013 -0.00044 0.01126 0.00938 0.01178 0.00990 0.01195 0.01007 -0.00208 -0.00265 -0.00291 -0.00349 -0.00204 -0.00262 0.00199 0.00106 0.00185 0.00092 0.00188 0.00095 -0.00204 -0.00188 -0.00021 -0.00004 0.00211 0.00272 0.00027 0.00088 0.00102 0.00050 0.00157 0.00105 -0.00026 -0.00034 -0.00080 -0.00088 -0.00093 -0.00131 -0.00004 -0.00041 0.00109 0.00107 0.00023 0.00021 -0.00001 0.00002 -0.00018 -0.00015 -0.00011 0.00019 -0.00070 -0.00040 -0.00102 -0.00087 -0.00052 -0.00038 0.00004 -0.00002 0.00012 0.00006 0.00001 0.00018 -0.00002 0.00016 0.00005 -0.00013 -0.00025 -0.00042 -0.00029 -0.00003 -0.00044 -0.00018 0.00053 0.00027 0.00058 0.00032 0.00002 0.00002 0.00003 -0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00004 -0.00000 -0.00002 0.00001 -0.00002 -0.00001 0.00001 -0.00002 -0.00000 -0.00002 -0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00003 0.00001 0.00001 -0.00004 0.00003 0.00003 -0.00001 0.00001 -0.00002 -0.00003 0.00002 0.00001 0.00004 -0.00003 -0.00001 -0.00005 0.00005 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00000 0.00059 0.00060 0.00059 -0.00007 0.00013 -0.00006 0.00011 -0.00004 -0.00004 0.00012 -0.00006 -0.00040 -0.00036 -0.00040 -0.00036 -0.00042 -0.00038 -0.00010 -0.00006 -0.00006 -0.00003 -0.00005 -0.00002 0.00023 0.00020 0.00021 0.00017 0.00019 0.00015 -0.00000 0.00001 -0.00004 -0.00003 -0.00000 -0.00004 0.00004 -0.00000 0.00004 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00004 0.00002 0.00010 -0.00011 0.00013 -0.00007 -0.00004 -0.00004 -0.00008 -0.00007 0.00002 0.00002 0.00001 0.00000 -0.00001 -0.00002 0.00003 0.00002 -0.00003 -0.00001 -0.00001 0.00001 -0.00003 -0.00002 -0.00002 -0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00000 -0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00001 3.34300 2.57828 2.71197 1.82479 2.52970 2.51950 2.52669 2.52369 2.92262 2.91644 2.89336 2.63743 2.64715 2.66043 2.64695 2.62981 2.63497 2.63746 2.04397 2.62931 2.04647 2.63066 2.63174 2.04296 2.05096 2.04818 2.61161 2.04703 2.61799 2.04691 2.63028 2.04638 2.62725 2.04815 2.04842 2.05051 1.89508 2.03224 2.03333 1.91971 1.89413 1.84895 1.96146 1.87449 1.96178 2.10347 2.10914 2.07057 2.13559 2.11291 2.03346 2.15243 2.10734 2.02237 2.11296 2.09957 2.07060 2.11504 2.10310 2.06500 2.13349 2.02167 2.12802 2.13251 2.08013 2.07054 2.13852 2.03208 2.11255 2.13669 2.03938 2.10710 2.06571 2.11914 2.09833 2.06369 2.12130 2.09819 2.09364 2.08669 2.10285 2.09252 2.08755 2.10311 2.07390 2.07090 2.13837 2.08606 2.08790 2.10921 2.20318 2.04041 2.03959 1.42047 -0.73182 -2.84207 0.00332 -3.12954 -0.00440 3.13774 0.00812 -3.13943 -0.00123 3.13982 -0.25947 2.88440 1.85288 -1.28643 -2.26394 0.87993 -1.03320 2.05316 3.12302 -0.07381 1.00587 -2.19096 2.58310 -0.60961 -1.64895 1.44153 0.51722 -2.67549 -3.13364 0.01925 0.00572 -3.12457 3.13013 -0.00091 -0.00923 -3.14026 -0.02970 3.10838 -3.11842 0.01966 -3.10482 0.03340 -0.01536 3.12285 3.09564 -0.05508 0.00287 3.13534 -3.10301 0.04476 -0.00888 3.13889 0.00051 -3.13727 3.13098 -0.00680 0.00633 -3.13939 3.13759 -0.00813 3.12810 -0.00997 -0.01019 3.13492 0.00157 -3.14070 -3.13665 0.00425 -3.14090 -0.00356 -0.00307 3.13426 3.13753 0.00019 0.00001 -3.13733 -0.00449 -3.14097 3.13354 -0.00293 0.00872 -3.13806 -3.13219 0.00423 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000003 0.001276 0.000281 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.516025e-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 1 2 3 3 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 13 13 14 15 16 16 17 17 18 18 19 19 21 22 12 20 6 26 14 22 15 22 7 8 9 10 11 12 13 14 15 16 23 17 24 18 19 25 27 28 20 29 20 30 21 31 21 32 33 34 1.769 1.3644 1.4351 0.9656 1.3387 1.3333 1.3371 1.3355 1.5466 1.5433 1.5311 1.3957 1.4008 1.4078 1.4007 1.3916 1.3944 1.3957 1.0816 1.3914 1.0829 1.3921 1.3927 1.0811 1.0853 1.0839 1.382 1.0832 1.3854 1.0832 1.3919 1.0829 1.3903 1.0838 1.084 1.0851 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 14 15 3 3 3 7 7 8 6 6 10 6 6 12 6 6 14 7 7 16 7 7 17 1 1 8 8 8 19 4 4 9 5 5 9 10 10 20 11 11 20 12 12 21 13 13 21 2 2 16 18 18 19 4 4 5 3 4 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 26 22 22 7 8 9 8 9 9 10 11 11 12 13 13 14 15 15 16 23 23 17 24 24 8 18 18 19 25 25 9 27 27 9 28 28 20 29 29 20 30 30 21 31 31 21 32 32 16 17 17 19 33 33 5 34 34 108.5817 116.4387 116.5007 109.9937 108.5238 105.9352 112.3837 107.4002 112.4025 120.522 120.8432 118.6346 122.3581 121.0621 116.509 123.3282 120.739 115.8731 121.0635 120.2965 118.637 121.183 120.4989 118.3153 122.2399 115.8337 121.926 122.1834 119.183 118.6333 122.5284 116.4299 121.04 122.4234 116.8481 120.7276 118.3569 121.4173 120.2254 118.2412 121.5411 120.2173 119.9568 119.5584 120.4845 119.8928 119.6077 120.4996 118.8269 118.6538 122.5189 119.5223 119.6278 120.8492 126.2335 116.9064 116.8601 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 26 26 26 22 22 14 14 22 22 15 15 3 3 8 8 9 9 3 3 7 7 9 9 3 3 7 7 8 8 6 6 11 11 6 6 10 10 6 6 13 13 6 6 12 12 6 6 15 15 6 6 14 14 7 7 23 23 7 7 24 24 1 1 8 8 8 8 25 25 10 10 29 29 11 11 30 30 12 12 31 31 13 13 32 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 6 6 6 14 14 22 22 15 15 22 22 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 7 8 9 9 27 5 34 9 28 4 34 10 11 10 11 10 11 12 13 12 13 12 13 14 15 14 15 14 15 16 23 16 23 17 24 17 24 1 18 1 18 19 25 19 25 4 27 4 27 5 28 5 28 20 29 20 29 20 30 20 30 21 31 21 31 21 32 21 32 2 17 2 17 2 16 2 16 19 33 19 33 18 33 18 81.3531 -41.9646 -162.8727 0.194 -179.3169 -0.2484 179.7728 0.4672 -179.8737 -0.0768 179.902 -14.8435 165.2846 106.1851 -73.6867 -129.6903 50.4379 -59.1924 117.6409 178.9391 -4.2275 57.635 -125.5316 147.987 -34.9394 -94.4896 82.584 29.6236 -153.3028 -179.5442 1.1024 0.3305 -179.0229 179.3432 -0.0496 -0.531 -179.9238 -1.7038 178.0963 -178.6726 1.1275 -177.8931 1.9139 -0.8821 178.9248 177.3614 -3.1498 0.1567 179.6456 -177.787 2.5669 -0.5043 179.8496 0.0277 -179.7535 179.3916 -0.3896 0.3634 -179.873 179.7691 -0.4673 179.2286 -0.5707 -0.5835 179.6171 0.092 -179.9482 -179.716 0.2438 -179.9596 -0.2045 -0.1757 179.5794 179.7671 0.0116 0.0003 -179.7552 -0.2583 -179.9641 179.5392 -0.1667 0.4992 -179.7987 -179.4603 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0413352256 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 0 302.6461031999998 AuxInfo=1/0/N:19,21,13,18,10,11,16,17,14,15,22,7,9,20,8,12,6,1,2,4,5,3/E:(5,6)(7,8)(9,10)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.2,21.2/rA:34ClFON2N2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s3;s6;s6;s6;s7;s7;s1s8;s8;s4s9;s5s9;s10;s11;s12;s13;s2s16s17;s18s19;s4s5;s10;s11;s13;s3;s14;s15;s16;s17;s18;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.739463 0.000000 2.980369 6.221329 0.000000 4.327509 7.786885 4.685703 0.000000 4.358839 7.830711 4.021724 2.357800 0.000000 3.114592 5.648494 1.408602 3.774216 3.771335 0.000000 4.639256 4.115581 2.396590 4.494807 4.524887 1.533874 0.000000 2.742863 6.373984 2.413722 4.179338 4.794531 1.532616 2.538623 0.000000 3.131258 6.370427 2.341397 2.380421 2.377352 1.517671 2.503949 2.486402 0.000000 5.379820 3.599657 2.856389 5.878886 5.765957 2.522103 1.396252 3.208700 3.785339 0.000000 5.585004 3.604617 3.576536 4.235429 4.466447 2.573093 1.389591 3.531552 2.856314 2.388265 0.000000 1.733081 7.765437 2.970476 4.425851 5.047960 2.556722 3.853873 1.399957 3.090399 4.486361 4.835199 0.000000 4.004097 5.963410 3.554843 4.943201 5.905335 2.557234 2.849177 1.392726 3.549746 3.231737 3.648766 2.379856 0.000000 3.578690 6.886804 3.620622 1.326173 2.696912 2.544745 3.325727 2.891296 1.386566 4.677536 3.302647 3.341374 3.662221 0.000000 3.626020 6.930616 2.716921 2.703748 1.326400 2.543811 3.364812 3.726293 1.387753 4.533992 3.589041 4.133502 4.880676 2.346592 0.000000 6.753627 2.345720 4.179572 6.816673 6.730381 3.812468 2.425606 4.472619 4.912818 1.383716 2.772729 5.798028 4.227661 5.691201 5.584827 0.000000 6.924575 2.344738 4.708368 5.452892 5.648171 3.850304 2.423644 4.716745 4.235416 2.769921 1.389714 6.079839 4.562501 4.621412 4.844084 2.410656 0.000000 2.658641 8.623313 4.283975 5.349964 6.284426 3.840000 4.966058 2.432957 4.376138 5.457794 5.899876 1.386363 2.758466 4.356769 5.465357 6.684762 7.059506 0.000000 4.492762 7.035908 4.712607 5.787911 6.996417 3.842466 4.231648 2.431498 4.714928 4.480146 4.969980 2.762191 1.387387 4.609538 6.054610 5.373710 5.797712 2.393421 0.000000 7.401930 1.340683 4.925058 6.613009 6.655586 4.307959 2.774903 5.076012 5.067806 2.378082 2.380224 6.462954 4.784326 5.643617 5.688474 1.382121 1.377007 7.378280 5.955916 0.000000 3.962549 8.304644 5.007525 5.971660 7.163529 4.346602 5.120072 2.813998 5.054312 5.455945 5.958723 2.400675 2.397915 4.907799 6.302800 6.505085 6.941978 1.385730 1.383642 7.162557 0.000000 4.609800 8.172080 4.775075 1.322303 1.322921 4.183419 4.924337 4.908785 2.665771 6.278135 4.681719 5.106375 5.865656 2.252787 2.257397 7.214136 5.866858 6.176190 6.821240 7.014364 6.961795 0.000000 5.106020 4.456052 2.660676 6.406246 6.197823 2.724651 2.163965 3.158224 4.170509 1.082886 3.382594 4.239858 3.262229 5.156036 4.895970 2.113551 3.852204 5.134457 4.360229 3.346673 5.184468 6.784192 0.000000 5.491952 4.460186 3.923522 3.337587 3.796562 2.810845 2.156165 3.735917 2.506555 3.381747 1.080942 4.889945 3.988732 2.620447 3.178275 3.853169 2.118859 5.960979 5.243820 3.346648 6.113738 3.808424 4.299624 0.000000 4.881542 4.962772 3.841335 5.197436 6.117458 2.758435 2.432060 2.143397 3.784348 2.676293 3.024696 3.367506 1.080716 3.930248 5.080328 3.414866 3.701289 3.838879 2.125924 3.847134 3.366646 6.101751 2.965886 3.530450 0.000000 3.261946 6.253454 0.962903 5.514456 4.979908 1.956963 2.697010 2.498765 3.187217 2.708771 4.033751 3.014890 3.445623 4.368500 3.678463 4.030530 5.028680 4.161563 4.487838 5.002606 4.781305 5.697199 2.159494 4.553286 3.754114 0.000000 3.824702 6.809450 4.042627 2.052308 3.781291 2.779799 3.417674 2.614357 2.156804 4.674535 3.403331 3.121323 3.025104 1.085268 3.351697 5.637689 4.633371 3.880737 3.803912 5.597549 4.180655 3.224646 5.142825 2.834698 3.315731 4.619088 0.000000 3.908468 6.892744 2.431845 3.785666 2.051012 2.782723 3.490765 4.118398 2.159538 4.413576 3.898944 4.537830 5.310809 3.351366 1.082972 5.444183 5.033346 5.915296 6.531931 5.682774 6.789110 3.226202 4.661347 3.734296 5.473803 3.352357 4.285986 0.000000 7.446910 2.594291 4.847824 7.860602 7.706894 4.670954 3.407131 5.209216 5.879340 2.148920 3.854924 6.466435 4.881823 6.705308 6.522274 1.082205 3.389245 7.262300 5.889312 2.146203 7.011526 8.246092 2.436130 4.935288 4.100392 4.521402 6.621746 6.283663 0.000000 7.718175 2.596326 5.640174 5.660745 5.962160 4.723541 3.403179 5.577918 4.850849 3.852082 2.152138 6.909808 5.391925 5.034709 5.363856 3.390654 1.082172 7.866812 6.566764 2.142555 7.720999 6.054127 4.934310 2.440116 4.522475 6.039083 5.052041 5.637453 4.281260 0.000000 2.765769 9.680013 4.968915 5.856344 6.731387 4.697119 5.937617 3.406998 5.077842 6.442347 6.879380 2.140813 3.840183 5.022740 6.023074 7.703154 8.081556 1.081771 3.376374 8.422025 2.144403 6.604350 6.055838 6.877282 4.920602 4.855201 4.632690 6.456508 8.260443 8.878917 0.000000 5.574282 7.015061 5.615676 6.555978 7.883674 4.696696 4.810142 3.402415 5.589963 4.908374 5.404683 3.843785 2.139777 5.408135 6.953675 5.570434 6.021625 3.378818 1.081700 6.080700 2.145943 7.652045 4.846823 5.734677 2.436335 5.345517 4.515273 7.439018 5.992279 6.725921 4.277565 0.000000 4.796536 9.174690 6.055304 6.846600 8.148624 5.428433 6.169081 3.895848 6.099314 6.441901 6.973174 3.378836 3.384268 5.861399 7.338629 7.427157 7.902673 2.138650 2.148519 8.087600 1.081887 7.876622 6.132416 7.116430 4.264139 5.782625 5.079892 7.840739 7.867674 8.653016 2.464986 2.486430 0.000000 5.469312 9.032536 5.821658 2.054560 2.055399 5.267017 5.970361 5.952198 3.749357 7.328264 5.623071 6.067887 6.879822 3.228261 3.231867 8.215919 6.726734 7.062754 7.775474 7.930543 7.862042 1.083611 7.857517 4.685233 7.115108 6.750482 4.098947 4.099060 9.257605 6.791961 7.407035 8.585728 8.726830 0.000000 C17H12ClFN2O 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 0 302.6461031999998 AuxInfo=1/0/N:19,21,13,18,10,11,16,17,14,15,22,7,9,20,8,12,6,1,2,4,5,3/E:(5,6)(7,8)(9,10)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.2,21.2/rA:34ClFON2N2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s3;s6;s6;s6;s7;s7;s1s8;s8;s4s9;s5s9;s10;s11;s12;s13;s2s16s17;s18s19;s4s5;s10;s11;s13;s3;s14;s15;s16;s17;s18;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3613142 0.2212936 0.1652807 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 302.6461031999998 AuxInfo=1/0/N:19,21,13,18,10,11,16,17,14,15,22,7,9,20,8,12,6,1,2,4,5,3/E:(5,6)(7,8)(9,10)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.2,21.2/rA:34ClFON2N2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s3;s6;s6;s6;s7;s7;s1s8;s8;s4s9;s5s9;s10;s11;s12;s13;s2s16s17;s18s19;s4s5;s10;s11;s13;s3;s14;s15;s16;s17;s18;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.851857 0.000000 3.133315 6.319528 0.000000 4.194612 7.728257 4.710753 0.000000 4.545639 7.538263 4.061556 2.380335 0.000000 3.183663 5.683246 1.435100 3.809683 3.787935 0.000000 4.723044 4.136665 2.443215 4.514208 4.410476 1.546608 0.000000 2.787240 6.425734 2.418392 4.289876 4.914643 1.543316 2.567436 0.000000 3.153657 6.318596 2.368619 2.394188 2.394006 1.531113 2.480443 2.554849 0.000000 5.603022 3.630179 2.769608 5.790999 5.283243 2.555853 1.395661 3.538605 3.631212 0.000000 5.528643 3.626301 3.741052 4.330843 4.672873 2.564333 1.400821 3.264279 2.959001 2.404994 0.000000 1.769028 7.832267 3.030822 4.463982 5.232506 2.586428 3.897163 1.407847 3.148345 4.826757 4.585564 0.000000 4.052285 5.998022 3.495038 5.225732 6.070427 2.564091 2.865891 1.400705 3.679344 3.676145 3.244687 2.388377 0.000000 3.403335 6.913559 3.634846 1.338657 2.721378 2.573405 3.377372 2.969907 1.391644 4.702185 3.352186 3.316653 3.911747 0.000000 3.831104 6.698021 2.754490 2.722853 1.337070 2.543821 3.237589 3.814157 1.394369 4.065019 3.777599 4.293318 4.978243 2.361037 0.000000 6.963656 2.364246 4.157827 6.712848 6.223691 3.848044 2.430234 4.735148 4.773343 1.395695 2.787342 6.088117 4.591175 5.711559 5.130255 0.000000 6.899920 2.365052 4.863079 5.489920 5.710188 3.851433 2.432391 4.528195 4.278173 2.790302 1.391363 5.892909 4.246196 4.651294 4.903376 2.426459 0.000000 2.685818 8.689571 4.322373 5.467638 6.525910 3.872388 5.010568 2.448013 4.466658 5.893052 5.559963 1.392088 2.770242 4.398634 5.655819 7.066476 6.784018 0.000000 4.538335 7.070430 4.661327 6.112856 7.221529 3.858465 4.253948 2.445297 4.860072 4.988019 4.513125 2.772106 1.392656 4.869260 6.196760 5.817728 5.407660 2.403606 0.000000 7.489117 1.364354 4.994965 6.555379 6.381501 4.318893 2.772312 5.105087 5.000651 2.385402 2.383145 6.506680 4.799398 5.658361 5.453961 1.381999 1.385385 7.422881 5.973665 0.000000 3.999691 8.357456 5.001070 6.217366 7.419029 4.374396 5.156919 2.831672 5.181875 5.963191 5.532166 2.410466 2.408791 5.073294 6.483473 6.954095 6.579960 1.391885 1.390280 7.196832 0.000000 4.644681 7.963495 4.808580 1.333268 1.335479 4.210883 4.869117 5.034615 2.680673 5.968063 4.842031 5.236688 6.103265 2.271326 2.272617 6.874208 5.913678 6.383312 7.118912 6.822483 7.240976 0.000000 5.431255 4.496689 2.396084 6.259156 5.508444 2.755821 2.154266 3.710072 3.935327 1.081622 3.392005 4.822361 4.013020 5.159250 4.225871 2.136554 3.871771 5.898193 5.251759 3.361023 6.082908 6.336903 0.000000 5.293407 4.491453 4.131633 3.582174 4.428109 2.771628 2.162150 3.223596 2.759674 3.393793 1.082942 4.376458 3.269640 2.687215 3.731254 3.870117 2.130269 5.280433 4.404138 3.358883 5.293444 4.302759 4.299599 0.000000 4.928959 4.979317 3.738704 5.540292 6.250184 2.750519 2.426868 2.146499 3.920953 3.080818 2.616469 3.374923 1.081088 4.250153 5.135111 3.750442 3.372111 3.851138 2.133354 3.843634 3.379239 6.350983 3.614673 2.874719 0.000000 3.390431 6.436278 0.965641 5.526341 5.022894 1.968542 2.776757 2.444206 3.203176 2.835271 4.127595 3.019559 3.288433 4.365216 3.717128 4.190293 5.158651 4.126336 4.326871 5.149759 4.677813 5.726509 2.260853 4.603605 3.554513 0.000000 3.492077 6.988572 4.044486 2.064772 3.805893 2.814932 3.556843 2.659571 2.161531 4.937644 3.376106 2.961944 3.336379 1.085323 3.365171 5.901946 4.659388 3.791513 4.096644 5.755476 4.289816 3.244086 5.456051 2.562723 3.763338 4.595708 0.000000 4.223469 6.584665 2.469188 3.806130 2.066754 2.758121 3.301451 4.177178 2.159491 3.759833 4.102763 4.719460 5.320692 3.361469 1.083851 4.822914 5.097332 6.111245 6.590450 5.373388 6.928252 3.247055 3.709614 4.322487 5.402234 3.399352 4.292870 0.000000 7.737060 2.598125 4.785315 7.715595 7.039478 4.722311 3.417487 5.596269 5.702000 2.167384 3.870436 6.904400 5.429967 6.722722 5.939032 1.083240 3.401072 7.856734 6.589129 2.142558 7.722694 7.794143 2.478863 4.953101 4.597825 4.702587 6.943083 5.480691 0.000000 7.636537 2.597929 5.842859 5.763070 6.226405 4.727987 3.420700 5.285436 4.961588 3.873346 2.164702 6.598971 4.908794 5.081081 5.592614 3.400431 1.083182 7.404126 5.939597 2.145470 7.119846 6.252829 4.954712 2.471849 4.046531 6.172460 5.005349 5.904800 4.282688 0.000000 2.774475 9.750713 5.026488 5.913739 6.987484 4.730032 5.983536 3.420410 5.149854 6.862980 6.557152 2.144270 3.853042 5.001637 6.230633 8.080950 7.815821 1.082896 3.389666 8.470008 2.153902 6.792241 6.793791 6.223272 4.933983 4.850356 4.446023 6.698872 8.854850 8.424332 0.000000 5.622050 7.035168 5.541084 6.951984 8.118671 4.709871 4.825194 3.417433 5.751520 5.432051 4.915697 3.855830 2.146081 5.728530 7.090629 6.046384 5.578199 3.390895 1.083836 6.087767 2.153396 7.992846 5.768523 4.855571 2.446205 5.152785 4.906751 7.466458 6.759626 6.005566 4.293682 0.000000 4.830482 9.226741 6.048693 7.112834 8.429239 5.458333 6.206857 3.915605 6.233058 6.976719 6.520867 3.390433 3.397294 6.034933 7.534296 7.912737 7.505157 2.145718 2.157182 8.122351 1.083975 8.183815 7.084419 6.247631 4.279711 5.676618 5.191561 7.994548 8.649935 7.982165 2.477138 2.496209 0.000000 5.509375 8.777046 5.855996 2.065035 2.066483 5.295876 5.908236 6.086883 3.765752 6.985070 5.787003 6.212097 7.137010 3.248180 3.248574 7.826801 6.769246 7.296721 8.106734 7.705156 8.177280 1.085080 7.364197 5.198345 7.384568 6.781920 4.120837 4.123982 8.733706 7.004808 7.625430 8.969157 9.079625 0.000000 C17H12ClFN2O 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 0 302.6461031999998 AuxInfo=1/0/N:19,21,13,18,10,11,16,17,14,15,22,7,9,20,8,12,6,1,2,4,5,3/E:(5,6)(7,8)(9,10)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.2,21.2/rA:34ClFON2N2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s3;s6;s6;s6;s7;s7;s1s8;s8;s4s9;s5s9;s10;s11;s12;s13;s2s16s17;s18s19;s4s5;s10;s11;s13;s3;s14;s15;s16;s17;s18;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3520877 0.2203823 0.1630918 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= 581 581 581 581 581 MxSgAt= 34 MxSgA2= 34. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 586 A 564 A 564 905 586 81 81 1876.1111712835 34 34 34 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 -0.0408469638 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 586 A 564 A 564 905 586 81 81 1878.5203778002 34 34 34 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 -0.0411131043 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 586 A 564 A 564 905 586 81 81 1880.3797545911 34 34 34 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 -0.0412788904 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 586 A 564 A 564 905 586 81 81 1878.8574869509 34 34 34 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 -0.0411493519 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 586 A 564 A 564 905 586 81 81 1880.2344432845 34 34 34 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 -0.0412216468 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 586 A 564 A 564 905 586 81 81 1883.3975945702 34 34 34 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 -0.0413571659 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 586 A 564 A 564 905 586 81 81 1880.9672080069 34 34 34 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 -0.0411829545 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 586 A 564 A 564 905 586 81 81 1880.4927432137 34 34 34 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 -0.0411977376 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 586 A 564 A 564 905 586 81 81 1880.4867670005 34 34 34 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 -0.0411913081 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 586 A 564 A 564 905 586 81 81 1880.5985265510 34 34 34 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 -0.0411959164 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 586 A 564 A 564 905 586 81 81 1880.5639756303 34 34 34 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 -0.0411874937 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 586 A 564 A 564 905 586 81 81 1880.6543793406 34 34 34 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 -0.0411734488 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 586 A 564 A 564 905 586 81 81 1880.6185774173 34 34 34 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 -0.0411855439 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 586 A 564 A 564 905 586 81 81 1880.9436694576 34 34 34 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 -0.0411735675 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 586 A 564 A 564 905 586 81 81 1881.2194572697 34 34 34 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 -0.0411689866 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 586 A 564 A 564 905 586 81 81 1880.7317383792 34 34 34 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 -0.0411751551 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 586 A 564 A 564 905 586 81 81 1880.6599885141 34 34 34 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 -0.0411811635 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 586 A 564 A 564 905 586 81 81 1880.8272203585 34 34 34 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 -0.0411582079 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 586 A 564 A 564 905 586 81 81 1880.7572645777 34 34 34 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 -0.0411650107 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 586 A 564 A 564 905 586 81 81 1880.6412185582 34 34 34 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 -0.0411615599 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 586 A 564 A 564 905 586 81 81 1880.6425794042 34 34 34 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 -0.0411591247 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 586 A 564 A 564 905 586 81 81 1880.6619952494 34 34 34 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 -0.0411518474 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 586 A 564 A 564 905 586 81 81 1880.6454349470 34 34 34 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 -0.0411594322 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 586 A 564 A 564 905 586 81 81 1880.6724429948 34 34 34 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 -0.0411553824 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 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= 564 RedAO= T EigKep= 1.06D-06 NBF= 564 NBsUse= 560 1.00D-06 EigRej= 9.61D-07 NBFU= 560 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= 583 582 583 583 583 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -1399.65357847332 -1399.84811492100 -0.194536447676 -1400.08827720195 -0.240162280956 -1400.10485168401 -0.016574482053 -1400.11033248541 -0.005480801398 -1400.11074858347 -0.000416098064 -1400.11078760195 -0.000039018479 -1400.11079086359 -0.000003261641 -1400.11079104639 -0.000000182803 -1400.11079109376 -0.000000047366 -1400.11079109536 -0.000000001600 -1400.11079109573 -0.000000000368 -1400.11079109576 -0.000000000036 -1400.11079109569 0.000000000068 -1400.11079109562 0.000000000072 -1400.11079110 15 1.395744420252e+03 -7.077269192202e+03 2.385688534467e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3680501760 LenX= 3679799323 LenY= 3679455341 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. -4.80153210e-01 -2.39878631e+00 -1.66324751e-01 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 17 9 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.010333938 -0.003170657 0.012268387 0.014326947 -0.004312333 -0.006146374 0.003731235 0.001997565 0.017038390 -0.007376047 -0.001563803 -0.010080518 -0.001433402 -0.008485566 0.009406173 -0.000635433 -0.003281565 -0.012749771 0.001713883 -0.000364089 0.000818790 0.001249727 0.001568988 0.000879959 -0.000522277 -0.001397635 0.000352493 0.000409647 0.003910290 0.002436994 -0.004255591 -0.003010678 -0.001589490 0.002472137 0.003049332 -0.005681337 0.004189256 -0.001697040 -0.003437325 0.003802943 0.007877715 -0.005426059 0.007465893 0.003749161 0.005402088 0.004264514 0.002614754 0.001439167 -0.000192773 -0.004320093 -0.003091428 -0.003630124 0.003551979 0.000616766 0.002521970 0.000986405 -0.003648960 -0.009292001 0.003137649 0.003972661 -0.002082314 0.004067856 -0.002046910 -0.007308275 -0.008121345 -0.000449819 -0.001345545 0.000255014 0.000861004 -0.000571892 0.000018365 0.000220117 0.000347954 -0.000734989 0.000359256 0.000267916 0.001469402 0.000623940 0.000385539 0.000710705 0.000158189 0.000822638 0.001568846 -0.000033315 0.001436699 -0.000353297 -0.000529842 0.001341825 -0.000496864 -0.000641319 -0.000842087 0.000048843 0.000748193 0.000691130 0.000538694 -0.001332344 -0.000629997 0.001269699 -0.000688910 -0.000990157 -0.001081307 -0.000028846 0.017038390 0.004495300 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1400.11430004148 -1400.11502166595 -0.000721624474 -1400.11502253099 -0.000000865037 -1400.11502834629 -0.000005815296 -1400.11502856227 -0.000000215980 -1400.11502864074 -0.000000078474 -1400.11502864545 -0.000000004710 -1400.11502864562 -0.000000000173 -1400.11502864586 -0.000000000241 -1400.11502864576 0.000000000101 -1400.11502864573 0.000000000031 -1400.11502865 11 1.395146330429e+03 -7.046600043510e+03 2.370709570448e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3680501760 LenX= 3679799323 LenY= 3679455341 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) PT218593.300S Wed Nov 17 12:50:53 2021 -1.48091640e-01 -2.62090707e+00 -5.77732048e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1400.1150286 5.293E-9 6.46E-6 -6.803841,4.5053217,2.2985193,-1.3351465,7.1082708,-0.3546443 C01 [X(C17H12Cl1F1N2O1)] 0.8120341 2.2718742 -1.036152 0.000000326 0.000010073 0.000004393 0.000004220 -0.000012267 -0.000007868 0.000013221 0.000002037 0.000000627 -0.000003515 -0.000001876 0.000017603 -0.000000382 0.000006729 0.000004313 0.000006056 0.000002356 -0.000007391 -0.000011476 -0.000004371 -0.000006253 -0.000004535 -0.000000921 0.000002707 -0.000001225 -0.000000409 0.000010067 0.000002361 -0.000002498 -0.000006148 -0.000005099 0.000000451 0.000006552 0.000011014 0.000006286 -0.000010733 -0.000000857 -0.000001602 -0.000004112 0.000018189 0.000003760 0.000002937 -0.000001564 0.000007173 0.000002884 -0.000000346 -0.000003102 0.000000247 -0.000000305 -0.000009118 -0.000001317 -0.000000225 -0.000000964 0.000001302 0.000000643 -0.000001961 -0.000004010 -0.000019900 -0.000005202 -0.000000818 0.000006568 -0.000001046 -0.000005308 -0.000010272 0.000014243 0.000012718 0.000004531 0.000000975 -0.000005932 -0.000006778 -0.000002816 0.000002013 0.000000046 -0.000003807 -0.000004577 0.000003569 0.000003458 -0.000006201 -0.000007289 0.000001201 0.000007561 0.000000929 0.000004988 0.000004775 0.000001207 -0.000005438 -0.000007601 -0.000006249 -0.000008608 0.000001116 0.000006208 0.000005324 -0.000002358 0.000000011 -0.000005393 -0.000007609 0.000003367 -0.000001851 -0.000006974 -0.000002449 0.000004196 0.000013393 302.6461031999998 AuxInfo=1/0/N:19,21,13,18,10,11,16,17,14,15,22,7,9,20,8,12,6,1,2,4,5,3/E:(5,6)(7,8)(9,10)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.2,21.2/rA:34ClFON2N2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s3;s6;s6;s6;s7;s7;s1s8;s8;s4s9;s5s9;s10;s11;s12;s13;s2s16s17;s18s19;s4s5;s10;s11;s13;s3;s14;s15;s16;s17;s18;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-BRAOJOS PAULAPLA Optimization nuarimol CONF17 octanol EM64L-G16RevC.01 96 C1[X(C17H12ClFN2O)] 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 0 302.6461031999998 AuxInfo=1/0/N:19,21,13,18,10,11,16,17,14,15,22,7,9,20,8,12,6,1,2,4,5,3/E:(5,6)(7,8)(9,10)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.2,21.2/rA:34ClFON2N2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s3;s6;s6;s6;s7;s7;s1s8;s8;s4s9;s5s9;s10;s11;s12;s13;s2s16s17;s18s19;s4s5;s10;s11;s13;s3;s14;s15;s16;s17;s18;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization nuarimol CONF17 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 19 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 6.7500000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/nuarimol/octanol/CONF17/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 1 2 3 3 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 13 13 14 15 16 16 17 17 18 18 19 19 21 22 12 20 6 26 14 22 15 22 7 8 9 10 11 12 13 14 15 16 23 17 24 18 19 25 27 28 20 29 20 30 21 31 21 32 33 34 1.769 1.3644 1.4351 0.9656 1.3387 1.3333 1.3371 1.3355 1.5466 1.5433 1.5311 1.3957 1.4008 1.4078 1.4007 1.3916 1.3944 1.3957 1.0816 1.3914 1.0829 1.3921 1.3927 1.0811 1.0853 1.0839 1.382 1.0832 1.3854 1.0832 1.3919 1.0829 1.3903 1.0838 1.084 1.0851 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 14 15 3 3 3 7 7 8 6 6 10 6 6 12 6 6 14 7 7 16 7 7 17 1 1 8 8 8 19 4 4 9 5 5 9 10 10 20 11 11 20 12 12 21 13 13 21 2 2 16 18 18 19 4 4 5 3 4 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 26 22 22 7 8 9 8 9 9 10 11 11 12 13 13 14 15 15 16 23 23 17 24 24 8 18 18 19 25 25 9 27 27 9 28 28 20 29 29 20 30 30 21 31 31 21 32 32 16 17 17 19 33 33 5 34 34 108.5817 116.4387 116.5007 109.9937 108.5238 105.9352 112.3837 107.4002 112.4025 120.522 120.8432 118.6346 122.3581 121.0621 116.509 123.3282 120.739 115.8731 121.0635 120.2965 118.637 121.183 120.4989 118.3153 122.2399 115.8337 121.926 122.1834 119.183 118.6333 122.5284 116.4299 121.04 122.4234 116.8481 120.7276 118.3569 121.4173 120.2254 118.2412 121.5411 120.2173 119.9568 119.5584 120.4845 119.8928 119.6077 120.4996 118.8269 118.6538 122.5189 119.5223 119.6278 120.8492 126.2335 116.9064 116.8601 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 26 26 26 22 22 14 14 22 22 15 15 3 3 8 8 9 9 3 3 7 7 9 9 3 3 7 7 8 8 6 6 11 11 6 6 10 10 6 6 13 13 6 6 12 12 6 6 15 15 6 6 14 14 7 7 23 23 7 7 24 24 1 1 8 8 8 8 25 25 10 10 29 29 11 11 30 30 12 12 31 31 13 13 32 32 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 6 6 6 14 14 22 22 15 15 22 22 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 7 8 9 9 27 5 34 9 28 4 34 10 11 10 11 10 11 12 13 12 13 12 13 14 15 14 15 14 15 16 23 16 23 17 24 17 24 1 18 1 18 19 25 19 25 4 27 4 27 5 28 5 28 20 29 20 29 20 30 20 30 21 31 21 31 21 32 21 32 2 17 2 17 2 16 2 16 19 33 19 33 18 33 18 33 81.3531 -41.9646 -162.8727 0.194 -179.3169 -0.2484 179.7728 0.4672 -179.8737 -0.0768 179.902 -14.8435 165.2846 106.1851 -73.6867 -129.6903 50.4379 -59.1924 117.6409 178.9391 -4.2275 57.635 -125.5316 147.987 -34.9394 -94.4896 82.584 29.6236 -153.3028 -179.5442 1.1024 0.3305 -179.0229 179.3432 -0.0496 -0.531 -179.9238 -1.7038 178.0963 -178.6726 1.1275 -177.8931 1.9139 -0.8821 178.9248 177.3614 -3.1498 0.1567 179.6456 -177.787 2.5669 -0.5043 179.8496 0.0277 -179.7535 179.3916 -0.3896 0.3634 -179.873 179.7691 -0.4673 179.2286 -0.5707 -0.5835 179.6171 0.092 -179.9482 -179.716 0.2438 -179.9596 -0.2045 -0.1757 179.5794 179.7671 0.0116 0.0003 -179.7552 -0.2583 -179.9641 179.5392 -0.1667 0.4992 -179.7987 -179.4603 0.2418 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00166 0.00488 0.00793 0.00999 0.01272 0.01355 0.01619 0.01742 0.01756 0.01767 0.01807 0.01897 0.02128 0.02193 0.02231 0.02241 0.02487 0.02545 0.02561 0.02681 0.02720 0.02877 0.02955 0.03105 0.03277 0.03795 0.03966 0.04231 0.05894 0.06609 0.08445 0.09002 0.10451 0.10938 0.11012 0.11814 0.11845 0.12151 0.12233 0.12478 0.12807 0.13553 0.13710 0.14938 0.15728 0.17138 0.18011 0.18238 0.18572 0.18740 0.19177 0.19340 0.20315 0.21290 0.21709 0.22447 0.22490 0.24001 0.24639 0.24985 0.27051 0.27874 0.28275 0.28753 0.30304 0.33085 0.34521 0.35343 0.35435 0.35667 0.35766 0.35864 0.35965 0.36013 0.36071 0.36288 0.36410 0.36986 0.37422 0.39318 0.41242 0.43120 0.43268 0.43750 0.45160 0.45341 0.46230 0.46869 0.47354 0.49850 0.50096 0.51194 0.51356 0.51796 0.54292 0.56812 Angle between quadratic step and forces= 72.99 degrees. 1 2 0.00020828 0.00000002 0.00000001 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 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 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 3.34298 2.57826 2.71195 1.82480 2.52969 2.51951 2.52670 2.52369 2.92267 2.91644 2.89338 2.63742 2.64717 2.66044 2.64695 2.62983 2.63497 2.63748 2.04397 2.62930 2.04646 2.63066 2.63174 2.04296 2.05096 2.04818 2.61160 2.04703 2.61800 2.04692 2.63028 2.04638 2.62725 2.04815 2.04842 2.05050 1.89511 2.03224 2.03332 1.91975 1.89410 1.84892 1.96147 1.87449 1.96179 2.10351 2.10911 2.07056 2.13555 2.11293 2.03347 2.15248 2.10729 2.02237 2.11296 2.09957 2.07061 2.11504 2.10310 2.06499 2.13349 2.02168 2.12801 2.13250 2.08014 2.07054 2.13852 2.03208 2.11255 2.13669 2.03938 2.10709 2.06572 2.11913 2.09833 2.06370 2.12129 2.09819 2.09364 2.08669 2.10285 2.09252 2.08755 2.10311 2.07392 2.07090 2.13836 2.08606 2.08790 2.10922 2.20319 2.04040 2.03959 1.41988 -0.73242 -2.84266 0.00339 -3.12967 -0.00433 3.13763 0.00815 -3.13939 -0.00134 3.13988 -0.25907 2.88476 1.85328 -1.28608 -2.26352 0.88031 -1.03310 2.05322 3.12308 -0.07378 1.00592 -2.19094 2.58286 -0.60981 -1.64915 1.44136 0.51703 -2.67564 -3.13364 0.01924 0.00577 -3.12454 3.13013 -0.00086 -0.00927 -3.14026 -0.02974 3.10837 -3.11843 0.01968 -3.10482 0.03340 -0.01540 3.12283 3.09554 -0.05497 0.00273 3.13541 -3.10297 0.04480 -0.00880 3.13897 0.00048 -3.13729 3.13097 -0.00680 0.00634 -3.13938 3.13756 -0.00816 3.12813 -0.00996 -0.01018 3.13491 0.00161 -3.14069 -3.13664 0.00426 -3.14089 -0.00357 -0.00307 3.13425 3.13753 0.00020 0.00000 -3.13732 -0.00451 -3.14097 3.13355 -0.00291 0.00871 -3.13808 -3.13217 0.00422 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -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 0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00004 0.00000 -0.00000 0.00001 -0.00002 -0.00000 -0.00001 -0.00003 -0.00000 -0.00001 0.00001 -0.00002 -0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00003 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00001 -0.00003 0.00002 -0.00003 0.00002 0.00001 0.00005 -0.00003 -0.00002 -0.00006 0.00006 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00002 0.00002 0.00001 -0.00000 -0.00000 0.00000 -0.00002 0.00002 -0.00000 -0.00001 0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00002 -0.00000 0.00002 -0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00022 0.00022 0.00018 -0.00004 0.00010 -0.00001 0.00007 -0.00003 -0.00003 0.00004 -0.00004 0.00017 0.00013 0.00016 0.00012 0.00017 0.00013 -0.00022 -0.00029 -0.00021 -0.00028 -0.00018 -0.00026 0.00030 0.00027 0.00027 0.00024 0.00027 0.00024 -0.00008 -0.00009 -0.00005 -0.00006 0.00008 0.00007 0.00004 0.00004 0.00005 -0.00000 0.00012 0.00007 0.00004 0.00003 -0.00003 -0.00004 0.00002 -0.00012 0.00005 -0.00009 0.00002 0.00002 -0.00001 -0.00001 0.00002 0.00001 0.00003 0.00002 -0.00001 -0.00000 -0.00001 0.00000 -0.00010 -0.00006 -0.00005 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00001 -0.00002 -0.00000 -0.00003 -0.00000 -0.00000 -0.00004 -0.00004 0.00004 0.00004 0.00002 0.00002 0.00002 0.00004 0.00000 -0.00000 0.00001 -0.00002 -0.00000 -0.00001 -0.00003 -0.00000 -0.00001 0.00001 -0.00002 -0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00003 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00001 -0.00003 0.00002 -0.00003 0.00002 0.00001 0.00005 -0.00003 -0.00002 -0.00006 0.00006 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00002 0.00002 0.00001 -0.00000 -0.00000 0.00000 -0.00002 0.00002 -0.00000 -0.00001 0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00002 -0.00000 0.00002 -0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00022 0.00022 0.00018 -0.00004 0.00010 -0.00001 0.00007 -0.00003 -0.00003 0.00004 -0.00004 0.00017 0.00013 0.00016 0.00012 0.00017 0.00013 -0.00022 -0.00029 -0.00021 -0.00028 -0.00018 -0.00026 0.00030 0.00027 0.00027 0.00024 0.00027 0.00024 -0.00008 -0.00009 -0.00005 -0.00006 0.00008 0.00007 0.00004 0.00004 0.00005 -0.00000 0.00012 0.00007 0.00004 0.00003 -0.00003 -0.00004 0.00002 -0.00012 0.00005 -0.00009 0.00002 0.00002 -0.00001 -0.00001 0.00002 0.00001 0.00003 0.00002 -0.00001 -0.00000 -0.00001 0.00000 -0.00010 -0.00006 -0.00005 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00001 -0.00002 -0.00000 -0.00003 -0.00000 -0.00000 -0.00004 -0.00004 0.00004 0.00004 0.00002 0.00002 3.34300 2.57829 2.71195 1.82479 2.52970 2.51949 2.52669 2.52368 2.92263 2.91644 2.89337 2.63742 2.64715 2.66043 2.64695 2.62981 2.63497 2.63747 2.04397 2.62931 2.04647 2.63066 2.63173 2.04296 2.05096 2.04818 2.61160 2.04703 2.61798 2.04691 2.63028 2.04637 2.62724 2.04815 2.04842 2.05051 1.89508 2.03224 2.03333 1.91974 1.89410 1.84894 1.96147 1.87445 1.96182 2.10348 2.10914 2.07057 2.13560 2.11290 2.03345 2.15242 2.10735 2.02237 2.11296 2.09957 2.07060 2.11504 2.10311 2.06499 2.13349 2.02166 2.12803 2.13251 2.08013 2.07054 2.13852 2.03206 2.11257 2.13669 2.03937 2.10711 2.06570 2.11915 2.09833 2.06369 2.12131 2.09818 2.09363 2.08670 2.10285 2.09252 2.08755 2.10311 2.07390 2.07090 2.13838 2.08606 2.08790 2.10921 2.20318 2.04041 2.03959 1.42010 -0.73220 -2.84248 0.00335 -3.12957 -0.00434 3.13770 0.00813 -3.13942 -0.00130 3.13984 -0.25890 2.88489 1.85344 -1.28595 -2.26335 0.88044 -1.03332 2.05293 3.12287 -0.07406 1.00574 -2.19120 2.58316 -0.60954 -1.64888 1.44161 0.51730 -2.67540 -3.13372 0.01915 0.00572 -3.12459 3.13021 -0.00079 -0.00923 -3.14022 -0.02968 3.10836 -3.11830 0.01974 -3.10478 0.03343 -0.01543 3.12279 3.09556 -0.05510 0.00278 3.13531 -3.10295 0.04482 -0.00882 3.13896 0.00050 -3.13728 3.13100 -0.00678 0.00633 -3.13938 3.13755 -0.00815 3.12803 -0.01003 -0.01024 3.13490 0.00158 -3.14069 -3.13665 0.00426 -3.14090 -0.00356 -0.00307 3.13428 3.13754 0.00019 0.00000 -3.13735 -0.00451 -3.14097 3.13351 -0.00295 0.00875 -3.13804 -3.13215 0.00425 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000003 0.000603 0.000208 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.331775e-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 1 2 3 3 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 13 13 14 15 16 16 17 17 18 18 19 19 21 22 12 20 6 26 14 22 15 22 7 8 9 10 11 12 13 14 15 16 23 17 24 18 19 25 27 28 20 29 20 30 21 31 21 32 33 34 1.769 1.3644 1.4351 0.9656 1.3387 1.3333 1.3371 1.3355 1.5466 1.5433 1.5311 1.3957 1.4008 1.4078 1.4007 1.3916 1.3944 1.3957 1.0816 1.3914 1.0829 1.3921 1.3927 1.0811 1.0853 1.0839 1.382 1.0832 1.3854 1.0832 1.3919 1.0829 1.3903 1.0838 1.084 1.0851 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 14 15 3 3 3 7 7 8 6 6 10 6 6 12 6 6 14 7 7 16 7 7 17 1 1 8 8 8 19 4 4 9 5 5 9 10 10 20 11 11 20 12 12 21 13 13 21 2 2 16 18 18 19 4 4 5 3 4 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 26 22 22 7 8 9 8 9 9 10 11 11 12 13 13 14 15 15 16 23 23 17 24 24 8 18 18 19 25 25 9 27 27 9 28 28 20 29 29 20 30 30 21 31 31 21 32 32 16 17 17 19 33 33 5 34 34 108.5817 116.4387 116.5007 109.9937 108.5238 105.9352 112.3837 107.4002 112.4025 120.522 120.8432 118.6346 122.3581 121.0621 116.509 123.3282 120.739 115.8731 121.0635 120.2965 118.637 121.183 120.4989 118.3153 122.2399 115.8337 121.926 122.1834 119.183 118.6333 122.5284 116.4299 121.04 122.4234 116.8481 120.7276 118.3569 121.4173 120.2254 118.2412 121.5411 120.2173 119.9568 119.5584 120.4845 119.8928 119.6077 120.4996 118.8269 118.6538 122.5189 119.5223 119.6278 120.8492 126.2335 116.9064 116.8601 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 26 26 26 22 22 14 14 22 22 15 15 3 3 8 8 9 9 3 3 7 7 9 9 3 3 7 7 8 8 6 6 11 11 6 6 10 10 6 6 13 13 6 6 12 12 6 6 15 15 6 6 14 14 7 7 23 23 7 7 24 24 1 1 8 8 8 8 25 25 10 10 29 29 11 11 30 30 12 12 31 31 13 13 32 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 6 6 6 14 14 22 22 15 15 22 22 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 7 8 9 9 27 5 34 9 28 4 34 10 11 10 11 10 11 12 13 12 13 12 13 14 15 14 15 14 15 16 23 16 23 17 24 17 24 1 18 1 18 19 25 19 25 4 27 4 27 5 28 5 28 20 29 20 29 20 30 20 30 21 31 21 31 21 32 21 32 2 17 2 17 2 16 2 16 19 33 19 33 18 33 18 81.3531 -41.9646 -162.8727 0.194 -179.3169 -0.2484 179.7728 0.4672 -179.8737 -0.0768 179.902 -14.8435 165.2846 106.1851 -73.6867 -129.6903 50.4379 -59.1924 117.6409 178.9391 -4.2275 57.635 -125.5316 147.987 -34.9394 -94.4896 82.584 29.6236 -153.3028 -179.5442 1.1024 0.3305 -179.0229 179.3432 -0.0496 -0.531 -179.9238 -1.7038 178.0963 -178.6726 1.1275 -177.8931 1.9139 -0.8821 178.9248 177.3614 -3.1498 0.1567 179.6456 -177.787 2.5669 -0.5043 179.8496 0.0277 -179.7535 179.3916 -0.3896 0.3634 -179.873 179.7691 -0.4673 179.2286 -0.5707 -0.5835 179.6171 0.092 -179.9482 -179.716 0.2438 -179.9596 -0.2045 -0.1757 179.5794 179.7671 0.0116 0.0003 -179.7552 -0.2583 -179.9641 179.5392 -0.1667 0.4992 -179.7987 -179.4603 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 586 A 564 A 564 905 586 81 81 1880.6724429948 34 34 34 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 -0.0411553824 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 8.851857 0.000000 3.133315 6.319528 0.000000 4.194612 7.728257 4.710753 0.000000 4.545639 7.538263 4.061556 2.380335 0.000000 3.183663 5.683246 1.435100 3.809683 3.787935 0.000000 4.723044 4.136665 2.443215 4.514208 4.410476 1.546608 0.000000 2.787240 6.425734 2.418392 4.289876 4.914643 1.543316 2.567436 0.000000 3.153657 6.318596 2.368619 2.394188 2.394006 1.531113 2.480443 2.554849 0.000000 5.603022 3.630179 2.769608 5.790999 5.283243 2.555853 1.395661 3.538605 3.631212 0.000000 5.528643 3.626301 3.741052 4.330843 4.672873 2.564333 1.400821 3.264279 2.959001 2.404994 0.000000 1.769028 7.832267 3.030822 4.463982 5.232506 2.586428 3.897163 1.407847 3.148345 4.826757 4.585564 0.000000 4.052285 5.998022 3.495038 5.225732 6.070427 2.564091 2.865891 1.400705 3.679344 3.676145 3.244687 2.388377 0.000000 3.403335 6.913559 3.634846 1.338657 2.721378 2.573405 3.377372 2.969907 1.391644 4.702185 3.352186 3.316653 3.911747 0.000000 3.831104 6.698021 2.754490 2.722853 1.337070 2.543821 3.237589 3.814157 1.394369 4.065019 3.777599 4.293318 4.978243 2.361037 0.000000 6.963656 2.364246 4.157827 6.712848 6.223691 3.848044 2.430234 4.735148 4.773343 1.395695 2.787342 6.088117 4.591175 5.711559 5.130255 0.000000 6.899920 2.365052 4.863079 5.489920 5.710188 3.851433 2.432391 4.528195 4.278173 2.790302 1.391363 5.892909 4.246196 4.651294 4.903376 2.426459 0.000000 2.685818 8.689571 4.322373 5.467638 6.525910 3.872388 5.010568 2.448013 4.466658 5.893052 5.559963 1.392088 2.770242 4.398634 5.655819 7.066476 6.784018 0.000000 4.538335 7.070430 4.661327 6.112856 7.221529 3.858465 4.253948 2.445297 4.860072 4.988019 4.513125 2.772106 1.392656 4.869260 6.196760 5.817728 5.407660 2.403606 0.000000 7.489117 1.364354 4.994965 6.555379 6.381501 4.318893 2.772312 5.105087 5.000651 2.385402 2.383145 6.506680 4.799398 5.658361 5.453961 1.381999 1.385385 7.422881 5.973665 0.000000 3.999691 8.357456 5.001070 6.217366 7.419029 4.374396 5.156919 2.831672 5.181875 5.963191 5.532166 2.410466 2.408791 5.073294 6.483473 6.954095 6.579960 1.391885 1.390280 7.196832 0.000000 4.644681 7.963495 4.808580 1.333268 1.335479 4.210883 4.869117 5.034615 2.680673 5.968063 4.842031 5.236688 6.103265 2.271326 2.272617 6.874208 5.913678 6.383312 7.118912 6.822483 7.240976 0.000000 5.431255 4.496689 2.396084 6.259156 5.508444 2.755821 2.154266 3.710072 3.935327 1.081622 3.392005 4.822361 4.013020 5.159250 4.225871 2.136554 3.871771 5.898193 5.251759 3.361023 6.082908 6.336903 0.000000 5.293407 4.491453 4.131633 3.582174 4.428109 2.771628 2.162150 3.223596 2.759674 3.393793 1.082942 4.376458 3.269640 2.687215 3.731254 3.870117 2.130269 5.280433 4.404138 3.358883 5.293444 4.302759 4.299599 0.000000 4.928959 4.979317 3.738704 5.540292 6.250184 2.750519 2.426868 2.146499 3.920953 3.080818 2.616469 3.374923 1.081088 4.250153 5.135111 3.750442 3.372111 3.851138 2.133354 3.843634 3.379239 6.350983 3.614673 2.874719 0.000000 3.390431 6.436278 0.965641 5.526341 5.022894 1.968542 2.776757 2.444206 3.203176 2.835271 4.127595 3.019559 3.288433 4.365216 3.717128 4.190293 5.158651 4.126336 4.326871 5.149759 4.677813 5.726509 2.260853 4.603605 3.554513 0.000000 3.492077 6.988572 4.044486 2.064772 3.805893 2.814932 3.556843 2.659571 2.161531 4.937644 3.376106 2.961944 3.336379 1.085323 3.365171 5.901946 4.659388 3.791513 4.096644 5.755476 4.289816 3.244086 5.456051 2.562723 3.763338 4.595708 0.000000 4.223469 6.584665 2.469188 3.806130 2.066754 2.758121 3.301451 4.177178 2.159491 3.759833 4.102763 4.719460 5.320692 3.361469 1.083851 4.822914 5.097332 6.111245 6.590450 5.373388 6.928252 3.247055 3.709614 4.322487 5.402234 3.399352 4.292870 0.000000 7.737060 2.598125 4.785315 7.715595 7.039478 4.722311 3.417487 5.596269 5.702000 2.167384 3.870436 6.904400 5.429967 6.722722 5.939032 1.083240 3.401072 7.856734 6.589129 2.142558 7.722694 7.794143 2.478863 4.953101 4.597825 4.702587 6.943083 5.480691 0.000000 7.636537 2.597929 5.842859 5.763070 6.226405 4.727987 3.420700 5.285436 4.961588 3.873346 2.164702 6.598971 4.908794 5.081081 5.592614 3.400431 1.083182 7.404126 5.939597 2.145470 7.119846 6.252829 4.954712 2.471849 4.046531 6.172460 5.005349 5.904800 4.282688 0.000000 2.774475 9.750713 5.026488 5.913739 6.987484 4.730032 5.983536 3.420410 5.149854 6.862980 6.557152 2.144270 3.853042 5.001637 6.230633 8.080950 7.815821 1.082896 3.389666 8.470008 2.153902 6.792241 6.793791 6.223272 4.933983 4.850356 4.446023 6.698872 8.854850 8.424332 0.000000 5.622050 7.035168 5.541084 6.951984 8.118671 4.709871 4.825194 3.417433 5.751520 5.432051 4.915697 3.855830 2.146081 5.728530 7.090629 6.046384 5.578199 3.390895 1.083836 6.087767 2.153396 7.992846 5.768523 4.855571 2.446205 5.152785 4.906751 7.466458 6.759626 6.005566 4.293682 0.000000 4.830482 9.226741 6.048693 7.112834 8.429239 5.458333 6.206857 3.915605 6.233058 6.976719 6.520867 3.390433 3.397294 6.034933 7.534296 7.912737 7.505157 2.145718 2.157182 8.122351 1.083975 8.183815 7.084419 6.247631 4.279711 5.676618 5.191561 7.994548 8.649935 7.982165 2.477138 2.496209 0.000000 5.509375 8.777046 5.855996 2.065035 2.066483 5.295876 5.908236 6.086883 3.765752 6.985070 5.787003 6.212097 7.137010 3.248180 3.248574 7.826801 6.769246 7.296721 8.106734 7.705156 8.177280 1.085080 7.364197 5.198345 7.384568 6.781920 4.120837 4.123982 8.733706 7.004808 7.625430 8.969157 9.079625 0.000000 C17H12ClFN2O 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 0 302.6461031999998 AuxInfo=1/0/N:19,21,13,18,10,11,16,17,14,15,22,7,9,20,8,12,6,1,2,4,5,3/E:(5,6)(7,8)(9,10)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.2,21.2/rA:34ClFON2N2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s3;s6;s6;s6;s7;s7;s1s8;s8;s4s9;s5s9;s10;s11;s12;s13;s2s16s17;s18s19;s4s5;s10;s11;s13;s3;s14;s15;s16;s17;s18;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3520877 0.2203823 0.1630918 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= 564 RedAO= T EigKep= 1.06D-06 NBF= 564 NBsUse= 560 1.00D-06 EigRej= 9.61D-07 NBFU= 560 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= 583 583 583 583 583 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -1400.11502864574 -1400.11502865 1 1.395146330591e+03 -7.046600045328e+03 2.370709572104e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3680501760 LenX= 3679799323 LenY= 3679455341 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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. 10490 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3680501760 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= 830000000 NMat= 102 IRICut= 255 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 3.88D-14 1.00D-09 XBig12= 2.65D+02 5.67D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 3.88D-14 1.00D-09 XBig12= 4.80D+01 9.82D-01. 102 vectors produced by pass 2 Test12= 3.88D-14 1.00D-09 XBig12= 3.81D-01 5.99D-02. 102 vectors produced by pass 3 Test12= 3.88D-14 1.00D-09 XBig12= 2.24D-03 6.38D-03. 102 vectors produced by pass 4 Test12= 3.88D-14 1.00D-09 XBig12= 6.17D-06 2.35D-04. 102 vectors produced by pass 5 Test12= 3.88D-14 1.00D-09 XBig12= 1.40D-08 8.77D-06. 50 vectors produced by pass 6 Test12= 3.88D-14 1.00D-09 XBig12= 2.73D-11 7.20D-07. 3 vectors produced by pass 7 Test12= 3.88D-14 1.00D-09 XBig12= 4.59D-14 4.20D-08. 1 vectors produced by pass 8 Test12= 3.88D-14 1.00D-09 XBig12= 7.53D-17 1.51D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 666 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 303.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 327.770 16.186 309.037 -8.638 16.538 273.743 367.935 21.981 343.834 -8.977 23.335 337.285 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT86001.500S Wed Nov 17 14:20:53 2021 -1.48091592e-01 -2.62090683e+00 -5.77728393e-02 3.27769573e+02 1.61859955e+01 3.09036501e+02 -8.63777234e+00 1.65376745e+01 2.73742957e+02 -17.6903 -0.0020 -0.0016 0.0003 7.8629 12.1396 32.9005 39.2839 51.3934 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 32.5169 39.2538 50.8575 63.5182 81.5739 85.2960 144.8574 167.4435 179.1683 220.0360 232.6928 257.4872 280.7015 321.3677 331.6531 356.2767 359.8807 386.9688 411.4408 416.0093 430.7286 438.0153 454.8038 481.0572 529.9609 547.0222 588.2617 601.9657 646.9287 647.8818 650.7215 694.2942 735.3912 745.0865 749.3220 752.2071 771.4697 823.6490 831.3450 847.7976 882.0313 908.0908 914.6475 955.0259 974.3052 976.2403 990.9068 1007.6401 1010.2371 1013.9286 1025.5663 1032.9334 1049.1428 1066.7256 1078.9091 1125.7663 1134.9921 1143.6946 1178.1070 1183.2622 1191.1616 1200.4324 1209.6708 1216.8627 1225.9797 1238.6695 1300.1685 1305.9447 1323.3001 1331.0572 1342.7013 1383.4184 1429.7741 1451.6648 1459.2977 1460.8028 1493.7290 1530.7777 1601.1309 1603.8695 1617.4533 1626.7784 1635.3326 1636.8945 3167.4283 3176.3919 3177.0333 3189.2463 3189.7653 3190.1122 3195.2065 3200.5518 3203.7578 3211.4364 3212.9139 3795.5950 5.9259 8.2081 5.7646 5.6317 6.1472 5.0447 5.8276 7.9174 11.1240 4.9815 5.9205 5.6153 6.3310 2.8606 2.3424 2.9636 3.8200 5.7633 5.1541 4.4335 2.8920 8.2870 4.3692 4.2420 3.5426 3.5319 6.5936 5.4577 7.0985 8.4566 5.8076 5.4728 5.9065 2.8164 2.8053 3.5198 1.4484 5.8737 1.2880 1.8060 1.4400 3.3666 3.2148 2.2640 1.4571 1.4159 1.3490 1.3737 1.3439 1.6732 3.7394 3.3988 7.2550 4.0633 2.4483 4.1904 1.3863 2.0031 1.5095 2.3925 1.1640 2.7127 2.9273 1.9023 2.1382 5.6895 1.4616 8.1542 2.7811 1.5310 2.2840 1.2097 3.0586 2.5573 2.1096 2.0548 2.3326 2.3647 5.2417 5.4545 4.7129 5.9169 6.6240 6.2601 1.0914 1.0925 1.0876 1.0931 1.0920 1.0889 1.0904 1.0961 1.0955 1.0936 1.0925 1.0672 0.0037 0.0075 0.0088 0.0134 0.0241 0.0216 0.0720 0.1308 0.2104 0.1421 0.1889 0.2193 0.2939 0.1741 0.1518 0.2216 0.2915 0.5085 0.5141 0.4521 0.3161 0.9368 0.5325 0.5784 0.5862 0.6227 1.3444 1.1652 1.7504 2.0914 1.4489 1.5543 1.8820 0.9212 0.9280 1.1734 0.5079 2.3477 0.5245 0.7648 0.6600 1.6357 1.5846 1.2166 0.8150 0.7950 0.7804 0.8218 0.8081 1.0135 2.3173 2.1366 4.7050 2.7242 1.6791 3.1290 1.0522 1.5437 1.2344 1.9736 0.9731 2.3032 2.5238 1.6596 1.8935 5.1432 1.4557 8.1938 2.8693 1.5981 2.4261 1.3640 3.6839 3.1751 2.6469 2.5834 3.0664 3.2648 7.9173 8.2669 7.2644 9.2258 10.4372 9.8827 6.4515 6.4942 6.4680 6.5505 6.5460 6.5293 6.5590 6.6152 6.6249 6.6454 6.6444 9.0581 0.7296 0.4160 0.2392 1.7692 0.2334 0.0757 1.8249 0.4918 3.0101 1.7640 5.1122 2.7897 0.9672 48.7683 136.5379 37.5290 23.1176 12.8674 7.1915 1.8531 9.3660 9.2982 3.3797 19.1860 14.8033 37.0827 7.7100 21.6165 4.1489 19.0104 18.3694 26.3149 4.2172 28.5792 16.6996 30.2981 92.6787 30.7875 2.1691 132.8040 4.9914 48.4769 41.2910 7.9882 5.6910 0.3232 0.1357 0.2622 1.2539 11.4732 45.6821 50.8804 103.2156 28.2508 19.5138 15.7276 3.7853 4.6778 120.6154 10.1316 0.4710 48.5757 7.9858 66.2820 116.9084 1.4706 2.9958 11.6977 24.9977 3.2020 62.1864 15.9889 9.4542 137.6582 63.2123 38.9843 39.2487 160.1792 119.0272 58.5476 39.7692 6.8221 24.9219 33.2913 20.9801 17.4571 2.3084 2.3959 8.7247 7.5404 1.5289 4.1634 0.9424 2.3891 2.9305 110.4183 -0.04 -0.05 0.14 -0.01 -0.16 0.07 -0.02 0.09 -0.02 0.11 -0.04 -0.06 0.10 0.03 -0.10 -0.02 0.06 -0.02 -0.02 0.04 0.00 -0.03 0.04 -0.01 0.01 0.03 -0.05 0.03 -0.15 -0.01 -0.07 0.17 0.05 -0.04 0.00 0.06 -0.03 0.10 -0.11 0.05 -0.01 -0.04 0.04 0.06 -0.09 0.04 -0.22 0.01 -0.07 0.11 0.07 -0.04 -0.00 0.05 -0.03 0.10 -0.12 -0.02 -0.09 0.05 -0.04 0.05 -0.04 0.13 -0.02 -0.09 0.07 -0.26 -0.04 -0.11 0.32 0.06 -0.02 0.14 -0.17 0.14 0.08 -0.03 0.03 -0.03 -0.02 0.01 0.09 -0.10 0.08 -0.38 -0.00 -0.11 0.21 0.10 -0.05 -0.04 0.11 -0.03 0.14 -0.20 -0.05 0.05 -0.05 0.19 -0.04 -0.10 -0.00 -0.07 0.19 -0.03 0.26 0.10 0.02 -0.04 -0.02 -0.02 -0.06 -0.04 -0.26 -0.03 -0.13 0.03 -0.06 -0.01 0.02 -0.07 -0.00 0.06 -0.04 -0.02 -0.01 -0.06 -0.03 0.02 0.00 0.02 0.01 -0.06 0.00 0.05 -0.03 0.06 0.10 0.00 -0.14 0.06 -0.07 -0.00 -0.17 -0.04 -0.10 0.01 0.10 0.05 -0.01 0.04 0.04 0.09 0.01 0.03 0.14 0.05 -0.19 -0.01 0.13 0.06 0.13 0.05 -0.10 -0.19 -0.04 -0.10 0.03 -0.00 0.01 0.01 -0.11 -0.01 0.11 0.00 -0.21 0.01 -0.03 0.00 0.18 -0.08 0.05 -0.24 -0.03 -0.12 0.01 0.17 0.07 -0.02 0.06 0.04 0.08 0.01 0.09 0.18 0.08 -0.29 0.16 0.08 -0.13 -0.27 -0.03 -0.14 -0.07 0.07 0.08 -0.06 0.01 0.03 -0.06 -0.02 0.00 -0.04 -0.09 -0.05 0.27 -0.06 0.04 -0.05 -0.02 0.01 -0.05 -0.03 0.00 -0.01 0.00 0.00 -0.03 -0.03 -0.01 -0.06 0.10 0.03 -0.04 -0.15 -0.02 -0.01 0.06 0.01 0.04 -0.00 -0.05 -0.13 -0.06 -0.05 0.17 -0.04 0.04 -0.06 0.12 0.04 -0.04 -0.14 -0.01 0.04 0.12 -0.05 0.09 0.06 -0.10 -0.06 -0.01 0.02 0.10 0.12 -0.11 0.16 -0.09 -0.00 -0.07 0.19 0.05 -0.03 -0.25 -0.04 0.04 -0.05 -0.05 -0.11 -0.01 0.02 -0.27 -0.06 -0.08 0.26 -0.01 0.08 -0.07 0.22 0.07 -0.03 -0.24 -0.03 0.05 0.16 -0.04 0.13 0.05 -0.14 0.14 0.17 -0.15 0.25 -0.11 -0.00 -0.02 0.10 -0.05 -0.06 0.20 0.05 -0.04 -0.06 -0.04 -0.08 -0.01 -0.03 0.09 -0.05 0.05 -0.02 -0.05 -0.05 -0.02 -0.07 -0.05 0.03 -0.02 -0.03 -0.03 -0.04 -0.03 0.01 -0.22 -0.08 -0.06 0.10 -0.01 0.03 0.03 0.01 0.07 -0.06 0.00 -0.09 -0.01 -0.05 0.07 -0.06 0.03 0.00 -0.16 -0.05 -0.07 0.19 0.02 0.07 0.01 0.10 0.11 -0.07 0.09 -0.05 0.07 0.01 0.11 -0.04 0.15 0.02 -0.03 0.02 0.04 -0.37 -0.11 -0.09 0.21 -0.00 0.07 -0.08 -0.03 0.10 -0.08 -0.07 -0.16 0.00 -0.09 0.13 -0.08 0.05 0.02 -0.26 -0.06 -0.10 0.35 0.06 0.07 0.04 0.12 0.14 -0.11 0.12 0.14 -0.05 0.22 0.04 -0.03 0.04 -0.03 0.08 -0.08 -0.07 0.02 0.09 -0.03 0.01 -0.05 0.35 -0.02 0.14 -0.08 -0.01 -0.01 -0.04 -0.02 -0.05 -0.04 -0.04 -0.02 -0.01 -0.00 -0.03 -0.05 -0.01 -0.05 -0.03 -0.00 0.01 -0.07 -0.08 -0.02 -0.01 0.04 -0.04 0.01 -0.04 -0.00 0.19 -0.01 0.05 -0.22 -0.01 -0.09 -0.03 0.02 0.04 -0.08 -0.06 0.02 0.02 0.04 -0.02 0.04 -0.03 0.02 -0.06 -0.01 0.05 0.04 0.01 0.01 0.24 -0.02 0.12 -0.01 0.03 0.00 -0.07 -0.10 -0.03 0.01 -0.07 0.00 -0.01 0.02 -0.04 0.26 -0.01 0.06 -0.46 -0.00 -0.19 -0.02 0.06 0.07 -0.10 -0.08 0.02 0.02 0.08 -0.03 0.06 -0.06 0.05 0.06 0.02 0.03 0.40 -0.03 0.21 -0.02 -0.04 0.03 -0.02 -0.06 0.10 0.04 -0.03 -0.12 -0.04 0.15 0.00 0.03 0.03 0.09 0.01 0.02 -0.12 0.01 0.01 -0.07 0.01 0.02 -0.13 -0.00 0.04 -0.06 0.04 0.10 -0.02 -0.04 -0.07 -0.07 -0.00 -0.05 0.03 0.03 0.04 -0.19 -0.03 0.12 -0.07 0.03 0.00 0.02 0.03 0.08 0.04 -0.05 -0.10 -0.01 -0.01 -0.13 0.20 0.02 -0.02 -0.04 -0.01 -0.02 0.04 0.00 -0.12 0.18 -0.00 0.10 0.07 0.07 0.17 -0.02 -0.06 -0.12 -0.11 0.04 0.10 -0.32 0.01 -0.04 -0.14 -0.05 0.15 -0.12 0.05 -0.06 0.03 0.06 0.15 0.09 -0.09 -0.17 -0.01 -0.02 -0.19 0.35 0.03 -0.01 -0.08 -0.00 -0.19 0.33 -0.00 0.13 0.13 -0.00 -0.11 0.15 -0.03 0.05 0.09 -0.04 0.09 -0.08 -0.01 0.14 -0.02 0.01 0.03 0.04 0.01 0.02 -0.09 0.01 -0.02 -0.10 0.01 -0.01 0.00 0.01 0.03 -0.09 0.05 -0.04 -0.07 -0.03 -0.05 -0.09 0.02 0.02 -0.08 -0.01 -0.11 0.21 -0.00 0.10 -0.08 0.01 0.00 -0.03 0.04 -0.04 -0.02 -0.04 -0.05 -0.03 0.03 0.08 -0.21 -0.02 -0.11 0.21 -0.01 -0.02 0.01 0.01 0.02 -0.08 0.01 0.10 0.04 0.09 -0.04 -0.09 -0.06 -0.05 -0.11 -0.02 -0.17 0.35 0.11 0.10 -0.06 -0.01 0.14 -0.14 0.02 -0.05 -0.03 0.08 -0.04 0.01 -0.08 -0.05 -0.02 0.04 0.14 -0.35 -0.04 -0.20 0.39 0.01 0.05 -0.16 0.01 0.12 0.09 0.19 -0.05 -0.04 -0.06 0.24 -0.01 -0.05 0.17 0.04 -0.02 0.02 0.00 0.05 0.06 -0.00 -0.03 0.05 0.05 -0.02 -0.12 0.02 0.03 0.07 0.07 -0.10 0.07 0.00 -0.03 -0.20 -0.01 0.01 -0.24 -0.01 0.03 -0.01 0.07 0.00 0.13 -0.01 -0.10 0.04 0.00 -0.05 0.09 -0.01 -0.04 -0.18 -0.04 0.02 -0.23 -0.04 -0.04 -0.06 0.08 -0.07 0.12 -0.07 -0.02 -0.09 -0.03 -0.08 0.01 -0.00 0.07 0.03 0.01 -0.05 -0.20 -0.00 0.04 -0.29 -0.01 0.01 0.18 -0.03 0.09 0.20 0.10 -0.16 0.03 -0.00 -0.06 0.12 -0.01 -0.06 -0.14 -0.04 0.05 -0.25 -0.05 -0.05 -0.14 0.11 -0.12 0.20 -0.16 -0.12 -0.01 -0.02 0.18 0.00 0.03 0.35 -0.11 -0.02 -0.18 -0.20 -0.01 -0.13 -0.02 -0.00 -0.02 -0.04 0.01 -0.01 -0.02 0.01 -0.05 -0.00 -0.01 -0.11 0.05 -0.07 0.09 0.03 0.04 -0.02 -0.01 0.03 -0.14 0.14 -0.05 -0.19 0.15 -0.03 0.12 0.02 0.02 0.12 0.01 0.04 -0.01 -0.04 0.03 -0.00 -0.01 0.02 -0.15 0.14 -0.01 -0.22 0.16 0.00 0.10 0.01 -0.00 0.11 0.01 0.03 -0.20 0.06 -0.01 0.10 0.00 0.00 -0.02 -0.03 -0.00 -0.14 0.15 -0.05 -0.23 0.19 -0.06 0.12 0.02 0.04 -0.32 -0.00 0.02 -0.02 -0.04 0.04 0.00 0.00 0.03 -0.11 0.13 0.02 -0.23 0.18 0.01 0.10 0.01 -0.02 0.09 0.01 0.04 0.10 0.01 -0.01 -0.04 -0.04 -0.02 -0.01 0.04 -0.01 -0.05 0.05 0.14 -0.14 -0.15 0.04 0.07 -0.05 0.03 0.00 0.05 -0.05 0.00 0.02 0.00 0.01 0.04 -0.12 -0.00 0.03 -0.00 0.13 0.02 0.12 0.04 -0.01 -0.10 -0.03 -0.05 -0.12 -0.01 0.03 0.00 -0.03 0.04 0.01 0.20 -0.03 0.14 0.18 0.05 0.09 0.05 -0.05 -0.04 -0.05 -0.11 -0.06 -0.02 0.02 0.00 -0.04 0.03 0.01 -0.02 -0.05 -0.01 -0.04 0.02 0.01 -0.13 0.01 -0.10 0.07 0.00 -0.12 -0.06 -0.06 -0.15 -0.02 0.06 0.01 -0.15 -0.20 -0.08 0.32 -0.07 0.23 0.32 0.08 0.15 0.09 -0.05 -0.01 -0.09 -0.15 -0.05 -0.02 0.00 -0.01 -0.05 0.04 0.02 -0.05 0.02 0.01 -0.39 0.03 -0.25 -0.03 0.04 -0.08 0.01 -0.04 0.07 -0.12 0.26 0.01 -0.00 0.06 0.01 -0.02 -0.10 0.09 0.01 -0.02 -0.01 0.02 0.01 -0.08 -0.01 -0.12 0.20 0.07 -0.09 -0.09 0.05 0.03 -0.06 -0.00 0.02 -0.07 -0.02 -0.11 0.18 -0.01 -0.07 0.11 0.08 -0.01 -0.07 0.06 -0.14 0.00 0.05 0.03 -0.01 -0.02 0.03 -0.03 -0.01 -0.08 0.12 0.02 0.05 -0.14 0.02 0.02 -0.00 0.02 0.04 -0.12 -0.08 0.01 0.07 0.07 0.05 -0.07 -0.02 0.03 -0.08 -0.01 -0.08 0.11 0.07 0.33 0.17 0.15 0.03 -0.11 0.10 -0.25 0.02 0.07 0.04 0.00 -0.05 0.04 -0.01 -0.01 -0.08 0.13 0.04 0.14 -0.34 0.03 0.13 -0.30 -0.18 0.05 0.11 -0.05 -0.04 -0.03 -0.11 0.04 -0.13 0.12 0.09 -0.01 0.08 0.11 -0.01 0.04 0.07 -0.02 0.00 0.01 0.02 -0.06 -0.02 0.14 -0.02 -0.06 -0.01 0.08 0.03 -0.03 -0.14 -0.04 0.10 -0.05 -0.04 0.14 -0.02 -0.05 -0.01 0.04 -0.09 -0.02 0.18 0.08 0.01 0.18 0.04 0.00 -0.15 -0.06 0.03 -0.04 -0.05 0.07 0.04 -0.02 -0.00 0.10 -0.07 -0.02 -0.12 -0.04 0.01 0.10 -0.04 -0.02 -0.09 0.13 -0.07 -0.21 -0.04 0.13 -0.02 -0.03 0.16 0.04 -0.14 -0.05 -0.13 0.13 0.10 0.33 0.09 0.03 0.32 0.01 0.06 -0.17 -0.07 0.01 0.02 -0.04 0.05 0.04 0.04 0.01 0.12 -0.08 -0.04 0.13 -0.02 -0.02 -0.33 0.16 -0.15 -0.10 -0.09 -0.07 0.03 -0.03 0.06 -0.16 -0.00 0.09 -0.04 -0.00 0.01 0.03 0.19 -0.09 -0.01 0.02 0.06 0.02 0.00 -0.04 0.01 -0.08 0.05 -0.06 0.14 0.14 0.03 0.02 -0.03 0.02 0.02 -0.03 0.00 -0.14 0.02 0.08 -0.13 0.03 -0.13 0.07 0.11 -0.07 0.24 0.01 0.04 0.02 -0.01 0.01 0.04 -0.01 0.08 -0.10 0.01 0.13 -0.08 -0.06 0.03 0.02 0.00 0.14 -0.08 -0.08 0.12 0.07 -0.06 0.03 0.03 -0.03 0.01 0.02 -0.04 0.07 -0.19 0.01 -0.27 0.00 0.10 -0.25 0.02 0.14 -0.15 0.39 -0.02 0.05 0.01 -0.01 -0.01 0.06 -0.00 0.08 -0.04 0.04 0.15 -0.05 -0.12 0.16 -0.03 -0.16 0.29 0.00 -0.09 -0.03 -0.03 -0.00 0.02 0.01 0.04 -0.01 0.21 -0.01 -0.01 -0.08 0.04 -0.00 -0.04 0.04 -0.01 0.03 0.01 0.01 0.02 -0.01 0.00 0.03 -0.05 -0.02 -0.01 0.04 0.01 0.02 -0.01 0.01 0.01 -0.01 0.00 0.03 -0.11 0.03 0.05 -0.13 0.00 -0.06 0.06 0.01 -0.03 0.06 0.02 -0.03 -0.02 0.01 0.01 -0.01 0.02 0.03 -0.09 0.03 -0.02 0.03 0.02 -0.02 -0.01 0.02 -0.06 0.08 -0.04 -0.07 0.02 -0.02 0.06 0.00 0.01 0.02 -0.01 0.04 0.06 -0.20 -0.69 0.34 0.28 0.02 -0.08 0.09 0.04 -0.03 0.07 0.02 -0.05 -0.02 0.01 0.03 -0.01 0.03 0.07 -0.11 0.02 -0.06 0.10 0.01 -0.13 0.23 -0.09 -0.07 -0.01 -0.00 -0.02 -0.01 0.05 -0.02 -0.05 -0.20 0.05 0.03 0.03 0.00 0.01 0.01 -0.00 0.00 -0.04 -0.00 -0.00 -0.01 -0.06 0.02 -0.01 0.02 -0.02 -0.03 -0.00 -0.02 0.01 -0.04 0.04 0.02 -0.03 0.02 -0.00 0.02 -0.06 0.02 0.03 -0.07 0.02 -0.00 0.00 0.03 -0.01 0.01 -0.00 0.06 0.06 0.02 0.02 0.03 0.01 0.02 -0.05 0.02 -0.01 0.01 0.03 0.05 0.04 0.01 -0.03 0.05 -0.03 0.01 -0.01 0.05 -0.07 0.02 0.03 -0.05 0.03 0.02 0.03 -0.12 0.88 -0.03 -0.14 0.06 0.00 0.01 0.10 -0.02 0.03 -0.02 0.09 0.05 0.01 0.00 0.04 0.01 0.05 -0.06 0.01 -0.03 0.05 0.01 -0.07 0.14 -0.10 0.02 -0.04 -0.05 0.02 0.01 -0.09 -0.04 0.03 0.19 0.10 -0.01 -0.00 -0.07 0.05 -0.01 0.02 0.01 0.06 0.01 0.02 0.02 -0.03 -0.04 0.06 0.01 0.01 -0.03 0.03 0.07 0.00 -0.03 -0.07 -0.03 -0.01 -0.04 0.06 -0.04 -0.01 0.03 0.03 0.02 -0.03 -0.04 0.08 0.00 0.04 0.07 -0.02 0.06 -0.06 -0.05 0.01 -0.05 0.03 -0.06 -0.03 -0.02 0.01 0.00 -0.07 0.04 -0.05 -0.02 -0.04 -0.02 -0.01 -0.04 -0.00 0.02 -0.07 -0.08 -0.05 -0.02 -0.06 0.03 0.05 0.04 0.86 0.07 -0.05 -0.05 -0.07 0.13 0.04 0.08 0.08 -0.01 0.08 -0.04 -0.02 -0.01 -0.07 0.04 -0.09 -0.04 -0.06 0.03 0.01 -0.06 -0.06 -0.03 -0.02 -0.06 -0.05 0.02 -0.09 -0.04 -0.00 0.09 0.04 0.05 0.01 0.00 -0.02 -0.04 0.01 -0.02 -0.02 0.02 -0.04 0.05 0.01 -0.04 0.20 0.02 -0.12 -0.01 -0.01 0.01 -0.00 0.01 -0.00 0.11 0.01 -0.02 0.14 -0.00 -0.12 0.03 0.02 -0.03 -0.07 -0.02 -0.02 -0.03 0.01 -0.02 -0.02 0.02 0.03 -0.08 -0.04 0.01 -0.13 -0.06 -0.02 0.10 0.05 0.10 -0.02 0.01 0.03 -0.13 -0.05 0.10 0.06 0.03 -0.00 -0.04 0.02 0.03 0.13 0.00 -0.03 0.23 0.02 -0.03 -0.14 -0.08 0.68 -0.05 -0.14 -0.05 -0.04 0.01 -0.05 -0.02 0.00 0.02 -0.10 -0.05 0.02 -0.20 -0.07 -0.02 0.20 0.09 0.18 -0.06 -0.01 0.17 0.11 0.04 0.02 -0.05 0.03 -0.06 0.06 0.02 -0.09 0.07 -0.02 -0.13 -0.03 0.13 -0.07 0.05 -0.06 -0.03 -0.04 0.00 0.10 0.01 0.07 0.02 0.14 0.04 0.15 -0.01 0.06 0.16 -0.05 -0.01 -0.02 0.10 0.01 -0.04 0.15 0.06 0.17 -0.07 -0.06 0.09 0.11 -0.03 0.02 0.01 -0.08 -0.05 -0.06 -0.07 -0.02 -0.05 -0.01 -0.01 -0.14 0.01 0.10 -0.12 -0.13 -0.03 0.02 0.00 -0.05 -0.15 -0.02 -0.03 -0.14 0.01 0.07 0.00 0.04 -0.06 0.13 0.02 -0.09 0.28 0.06 0.09 0.22 -0.06 0.14 -0.08 0.03 -0.07 0.05 -0.16 -0.25 -0.08 -0.15 0.01 -0.02 0.02 0.02 -0.18 -0.01 0.11 -0.17 -0.22 -0.13 0.07 0.03 -0.14 -0.23 0.07 0.20 0.01 0.14 -0.00 -0.04 -0.02 -0.05 -0.08 0.20 0.02 -0.03 0.10 -0.14 0.08 -0.09 0.15 -0.02 0.04 0.00 -0.03 0.08 0.00 -0.06 0.08 -0.04 -0.01 0.05 0.05 -0.03 -0.03 -0.07 -0.08 0.01 0.07 -0.05 0.05 -0.05 0.02 0.01 -0.02 0.03 -0.06 0.16 0.02 0.00 -0.11 -0.01 -0.11 -0.04 0.07 -0.15 0.06 0.05 -0.13 -0.01 0.08 -0.04 0.02 0.02 0.01 -0.00 0.10 -0.15 0.01 0.02 0.08 0.02 0.05 -0.01 -0.17 -0.17 0.04 0.16 -0.09 0.11 -0.01 0.03 -0.15 0.07 -0.04 0.07 0.36 0.03 0.04 -0.35 0.01 -0.20 -0.15 0.08 -0.25 0.22 0.06 -0.20 -0.01 0.14 -0.09 0.04 0.00 0.01 0.02 -0.00 0.15 0.02 0.06 0.02 0.00 0.02 0.01 0.03 0.04 -0.12 0.00 0.02 -0.07 -0.20 -0.03 -0.06 0.23 -0.02 0.10 -0.01 0.02 -0.06 -0.00 0.02 -0.06 0.01 0.01 -0.04 -0.04 0.03 0.02 0.05 0.01 -0.02 -0.04 0.03 -0.04 0.01 -0.01 0.01 0.00 -0.02 0.03 0.19 -0.05 0.13 -0.18 0.05 -0.03 0.02 -0.01 0.10 -0.04 -0.04 0.08 -0.00 -0.03 0.02 -0.01 -0.02 0.00 -0.00 -0.04 0.10 -0.00 0.00 -0.04 -0.04 -0.03 -0.01 0.12 0.03 -0.04 -0.09 0.06 -0.07 -0.00 -0.03 0.06 0.05 0.03 -0.06 0.51 -0.11 0.30 -0.44 0.10 -0.13 0.09 0.00 0.16 -0.14 -0.06 0.12 -0.00 -0.05 0.04 -0.02 -0.02 0.01 -0.00 0.02 -0.09 -0.10 -0.04 -0.06 -0.00 0.00 0.00 -0.02 0.01 0.01 -0.01 -0.00 0.01 -0.02 0.00 -0.01 0.01 -0.01 0.01 0.01 0.00 0.01 -0.00 0.02 0.01 0.01 0.01 -0.01 0.01 -0.00 0.00 -0.03 0.22 0.05 0.02 -0.19 -0.03 0.01 0.00 -0.02 0.01 0.00 0.01 0.01 -0.00 0.00 -0.01 -0.00 -0.01 0.02 -0.20 -0.05 -0.02 0.18 0.03 0.00 -0.01 0.00 0.00 0.01 -0.01 -0.01 -0.02 -0.01 -0.00 -0.01 0.00 0.00 -0.00 0.00 -0.05 0.46 0.09 0.06 -0.42 -0.08 0.00 -0.01 0.03 0.26 -0.03 -0.05 0.03 -0.00 0.01 -0.04 -0.00 -0.02 0.05 -0.42 -0.10 -0.04 0.38 0.07 0.00 -0.03 0.02 -0.01 0.01 -0.01 -0.01 -0.02 0.01 0.00 -0.00 0.01 0.14 0.21 0.12 0.05 0.02 0.13 -0.06 0.05 -0.08 0.03 -0.02 0.04 0.05 0.04 0.00 -0.09 -0.04 -0.04 -0.07 0.02 0.09 -0.03 -0.12 -0.06 -0.14 0.03 -0.00 -0.08 0.06 0.10 0.03 0.10 0.08 0.02 -0.04 0.02 -0.00 -0.20 -0.10 -0.02 0.01 0.06 0.00 0.06 0.03 -0.02 -0.02 -0.07 0.07 -0.01 -0.10 -0.09 -0.11 -0.07 -0.07 -0.26 -0.11 0.08 -0.08 -0.11 -0.07 -0.17 -0.11 -0.04 0.02 -0.04 -0.13 0.13 0.13 0.11 0.20 0.17 -0.01 -0.14 -0.11 0.17 0.07 -0.03 0.07 -0.02 0.12 0.11 0.09 0.07 -0.15 0.04 -0.17 0.14 0.04 -0.12 -0.08 -0.17 -0.13 -0.08 -0.26 -0.10 0.02 -0.11 -0.11 -0.11 0.01 -0.10 -0.06 -0.05 -0.02 0.03 0.01 0.09 -0.06 -0.02 -0.07 0.04 -0.03 0.01 0.04 -0.04 0.03 -0.04 0.04 -0.05 -0.04 -0.01 0.07 0.09 0.13 -0.11 -0.14 0.02 -0.07 -0.06 0.01 0.08 0.02 0.06 0.08 0.09 0.04 -0.16 0.05 0.04 0.19 0.02 -0.02 -0.00 -0.01 -0.02 0.01 -0.03 0.00 -0.05 0.05 -0.01 -0.06 0.07 -0.11 0.12 0.02 0.12 -0.00 0.05 -0.04 -0.08 0.02 0.03 -0.07 -0.06 -0.03 -0.01 -0.12 0.04 0.11 0.08 0.14 0.15 0.02 -0.06 0.47 -0.06 -0.04 -0.12 0.14 -0.04 0.05 0.11 -0.06 0.06 -0.13 0.06 -0.12 0.12 0.03 -0.09 0.04 -0.26 0.40 -0.04 0.15 0.01 -0.06 -0.01 -0.10 -0.17 -0.01 -0.04 -0.04 -0.02 -0.04 0.04 0.02 0.02 0.02 -0.06 -0.07 0.06 -0.01 0.02 0.05 -0.01 0.02 -0.04 0.00 -0.04 -0.03 -0.04 0.00 0.05 0.01 0.09 -0.17 0.03 -0.07 -0.02 0.05 0.04 -0.01 0.03 0.01 0.03 -0.16 0.28 0.05 0.15 -0.09 -0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.02 -0.00 0.01 0.01 -0.03 0.06 0.02 -0.09 -0.01 0.02 0.18 0.04 -0.07 -0.03 0.00 0.03 -0.03 -0.05 0.00 -0.02 -0.03 0.14 0.06 0.00 0.10 0.04 0.08 0.31 -0.36 -0.03 -0.08 -0.12 0.12 -0.02 0.06 0.16 -0.02 0.07 -0.05 0.05 -0.02 -0.01 0.10 -0.01 0.10 0.16 -0.42 -0.06 0.01 0.26 -0.04 0.08 -0.23 -0.15 0.02 -0.06 0.00 0.02 -0.01 -0.01 -0.04 0.01 -0.07 0.03 -0.07 -0.04 -0.03 -0.02 -0.05 -0.01 0.01 0.01 0.08 -0.05 -0.01 0.16 0.08 0.01 0.07 -0.13 0.13 0.02 0.04 -0.01 -0.06 0.03 0.02 -0.06 0.05 -0.00 -0.06 0.09 0.02 0.03 -0.06 0.01 -0.03 -0.00 0.00 -0.01 0.03 -0.01 -0.03 -0.02 0.03 -0.03 -0.01 0.00 -0.05 0.05 0.00 -0.07 0.12 -0.03 0.20 0.02 0.02 0.03 -0.14 0.02 -0.05 0.04 -0.03 -0.33 -0.00 0.09 -0.33 0.02 0.02 0.03 -0.07 -0.03 0.01 -0.10 -0.10 -0.03 -0.02 -0.11 -0.02 -0.02 0.00 -0.35 -0.11 0.13 -0.34 -0.10 -0.00 -0.05 0.06 -0.03 -0.13 0.28 0.03 0.11 -0.31 0.09 -0.06 0.06 -0.00 0.01 0.01 0.07 -0.02 -0.00 0.06 -0.05 0.06 0.06 0.01 0.02 0.05 -0.01 0.02 -0.06 0.03 0.05 -0.08 0.19 0.00 -0.01 -0.02 0.12 -0.15 0.01 -0.08 -0.02 -0.01 -0.02 -0.03 0.00 -0.07 0.03 -0.00 -0.05 0.04 -0.00 0.05 -0.01 0.00 -0.03 -0.02 -0.01 -0.03 -0.01 -0.06 0.02 -0.02 -0.05 -0.03 0.02 -0.02 -0.08 0.03 0.04 -0.08 0.01 0.20 0.07 0.01 -0.10 0.06 -0.05 0.02 -0.02 0.07 -0.29 -0.09 0.01 -0.29 -0.13 0.04 0.01 0.03 -0.07 -0.08 -0.01 0.12 0.00 0.01 0.12 -0.04 0.03 0.03 -0.44 -0.06 -0.06 -0.43 -0.08 0.03 0.01 -0.12 -0.01 0.13 -0.20 -0.02 -0.17 0.16 -0.13 0.03 -0.04 -0.01 -0.01 -0.00 0.22 0.02 0.04 0.02 0.02 -0.22 -0.11 -0.01 -0.01 -0.09 0.05 -0.04 -0.05 -0.03 -0.10 -0.19 -0.04 0.00 0.02 -0.06 0.10 0.26 -0.03 0.13 -0.15 -0.05 0.11 -0.12 -0.02 -0.04 0.05 -0.03 0.01 -0.02 0.02 0.08 0.04 -0.01 0.06 0.05 0.03 0.03 -0.12 -0.02 0.06 -0.08 0.02 -0.12 0.08 0.02 -0.07 -0.00 0.11 -0.06 0.12 -0.00 -0.01 -0.02 -0.02 0.12 0.09 -0.01 0.03 -0.10 -0.02 0.10 -0.01 -0.01 0.04 -0.01 0.08 0.04 0.09 0.06 -0.14 -0.19 -0.00 -0.02 -0.20 0.08 -0.07 -0.31 0.03 -0.09 -0.21 0.03 -0.06 0.09 0.05 -0.20 0.02 0.19 -0.23 -0.10 -0.09 0.17 0.22 -0.04 0.05 0.00 0.01 0.00 0.18 0.02 0.03 0.10 0.02 0.24 0.00 0.04 -0.02 -0.01 -0.03 -0.02 -0.06 0.01 0.13 -0.13 -0.05 -0.08 -0.01 0.12 -0.09 0.03 -0.05 0.01 -0.11 -0.03 -0.04 -0.08 -0.01 -0.16 -0.03 0.02 -0.03 0.08 0.05 -0.08 0.02 0.02 -0.03 0.02 -0.05 -0.04 -0.11 -0.00 0.08 -0.08 0.03 -0.06 -0.07 -0.08 0.08 0.02 -0.08 0.11 0.09 -0.05 0.03 0.04 -0.01 -0.18 0.01 0.03 -0.00 -0.00 0.08 -0.06 -0.07 0.08 -0.14 0.07 -0.02 0.00 0.10 0.01 0.23 0.01 0.05 -0.08 -0.01 -0.05 -0.05 -0.19 0.13 0.04 -0.31 0.13 0.04 -0.09 -0.13 0.28 -0.08 -0.17 0.38 0.07 0.04 -0.24 0.01 0.05 0.03 0.01 0.00 0.00 -0.02 -0.02 0.09 -0.00 0.02 -0.06 0.02 0.02 -0.04 0.01 -0.05 -0.03 0.00 -0.06 -0.00 0.01 0.03 -0.09 0.01 -0.07 -0.04 -0.02 -0.01 0.04 -0.25 0.04 -0.23 0.31 0.09 -0.14 0.04 -0.04 -0.02 -0.11 -0.01 -0.03 -0.02 0.06 0.04 -0.02 -0.01 0.04 -0.30 -0.07 0.11 0.25 -0.02 0.20 0.11 -0.00 0.02 -0.03 0.04 0.02 -0.02 -0.01 0.09 -0.02 0.08 0.03 0.01 0.01 -0.03 -0.14 0.03 -0.27 0.24 0.05 -0.20 -0.11 -0.00 -0.01 0.13 0.05 0.01 -0.02 0.04 0.06 -0.00 0.05 0.05 -0.23 -0.14 0.15 0.18 -0.09 0.22 0.12 -0.05 0.01 0.07 -0.03 0.03 -0.09 0.04 0.01 0.00 0.03 0.01 0.01 0.00 0.00 0.00 -0.00 0.01 -0.00 -0.00 0.02 -0.14 -0.11 0.35 0.01 0.36 0.11 0.00 -0.04 0.02 0.00 0.01 -0.01 0.00 -0.05 -0.04 0.02 -0.12 -0.16 -0.02 0.01 -0.03 0.03 0.02 -0.02 0.03 -0.02 -0.04 -0.09 -0.00 -0.05 -0.01 -0.30 -0.10 0.13 0.10 -0.31 -0.03 -0.01 0.01 0.02 -0.01 0.02 0.09 -0.01 0.03 -0.02 0.02 0.04 -0.00 0.00 0.01 -0.01 0.08 -0.01 -0.04 0.08 0.09 -0.01 -0.00 -0.04 0.01 -0.01 -0.04 -0.09 -0.00 -0.02 0.01 0.01 0.05 0.11 -0.15 -0.29 0.14 -0.14 -0.32 -0.01 -0.03 0.01 0.01 -0.04 0.02 0.09 -0.08 0.09 0.05 -0.07 0.10 -0.07 0.04 -0.02 0.04 -0.07 -0.22 -0.02 -0.01 -0.01 -0.04 -0.01 0.02 0.01 -0.04 -0.07 -0.04 -0.05 0.02 -0.04 0.07 0.06 -0.04 0.14 -0.03 0.02 0.00 -0.02 -0.00 0.17 0.10 0.07 0.05 -0.05 -0.06 -0.04 -0.07 0.13 -0.03 -0.02 -0.10 0.08 0.09 0.27 0.03 0.11 0.03 -0.09 -0.07 0.03 0.03 -0.01 -0.08 0.02 0.03 0.10 0.03 0.09 -0.27 0.02 -0.07 0.07 -0.05 -0.08 -0.01 -0.07 0.01 0.03 -0.21 -0.02 -0.01 -0.06 0.06 -0.05 0.03 -0.07 0.10 0.05 -0.02 0.28 0.02 0.06 -0.02 -0.11 -0.24 -0.02 -0.08 -0.09 -0.03 -0.08 -0.04 -0.07 0.19 0.09 0.10 0.20 0.12 -0.26 0.17 -0.15 -0.18 0.16 -0.16 0.19 -0.13 0.03 0.02 -0.09 0.02 -0.04 -0.06 -0.03 0.00 -0.00 0.00 -0.01 0.02 -0.05 -0.03 0.03 0.07 0.02 -0.01 -0.07 0.02 -0.18 -0.01 0.01 -0.10 -0.02 0.17 -0.03 0.04 -0.03 -0.11 0.05 -0.02 0.11 0.02 -0.02 0.12 0.02 0.09 0.20 0.05 0.22 -0.00 -0.02 -0.03 0.03 0.09 0.02 -0.03 -0.05 0.01 -0.08 -0.01 0.01 -0.08 -0.02 -0.16 0.10 0.07 -0.08 -0.15 -0.04 -0.02 0.13 0.03 -0.11 0.10 -0.00 0.04 0.09 -0.04 -0.01 0.08 0.01 -0.01 0.09 0.02 0.21 0.19 0.07 0.08 0.11 0.15 0.01 0.07 0.04 0.04 0.07 -0.05 0.04 -0.38 -0.08 0.05 -0.37 -0.08 -0.17 -0.07 0.09 -0.14 -0.15 0.03 0.11 0.20 0.08 0.06 0.08 -0.05 0.03 0.04 0.02 -0.08 -0.01 -0.02 0.02 -0.00 -0.10 -0.13 0.05 0.07 -0.05 -0.06 -0.13 -0.12 -0.07 0.02 -0.00 -0.12 -0.03 -0.15 0.05 0.10 -0.06 -0.13 0.05 0.06 0.06 0.02 0.05 0.07 0.01 -0.14 -0.06 -0.12 -0.03 0.12 0.02 0.03 0.03 0.14 0.09 -0.08 -0.06 0.08 -0.04 -0.01 0.06 -0.05 0.01 -0.03 -0.10 -0.02 0.11 0.16 0.13 -0.02 0.09 0.02 0.12 -0.15 -0.11 0.11 0.10 -0.02 0.08 0.17 0.03 0.05 0.15 0.04 -0.02 -0.04 -0.15 0.02 0.05 0.03 0.18 0.08 0.11 0.22 0.02 -0.01 0.14 -0.14 0.01 0.11 -0.14 -0.03 -0.05 0.04 0.17 -0.03 0.23 0.18 -0.03 -0.23 -0.14 0.33 0.08 0.07 0.00 -0.00 -0.00 0.02 -0.00 0.00 0.00 0.00 0.07 -0.09 -0.00 -0.09 -0.12 0.05 0.00 0.03 0.03 0.01 0.02 -0.11 -0.02 0.02 0.04 -0.11 -0.09 0.06 -0.07 -0.02 0.04 0.00 -0.02 0.05 0.01 -0.00 -0.05 0.09 -0.03 -0.04 0.02 0.10 -0.03 -0.03 0.06 0.02 0.06 -0.01 -0.05 -0.01 -0.01 -0.05 -0.01 0.02 0.03 -0.04 -0.01 0.01 -0.07 -0.01 0.08 0.02 -0.01 0.01 0.05 0.08 -0.06 0.06 -0.03 0.16 0.02 -0.04 0.16 0.02 -0.04 -0.13 0.23 0.00 -0.02 0.01 0.41 -0.08 0.13 0.39 -0.08 0.19 -0.01 -0.11 -0.03 -0.02 -0.10 -0.02 0.02 0.04 -0.09 0.02 -0.07 0.03 -0.01 -0.04 0.15 0.45 -0.11 0.21 -0.01 -0.01 -0.00 -0.00 0.01 0.00 -0.00 -0.01 -0.02 -0.07 0.00 -0.06 -0.08 0.02 -0.01 -0.00 0.01 -0.01 -0.01 0.11 0.02 0.01 -0.09 0.16 -0.09 0.04 -0.05 0.01 -0.04 -0.01 0.01 -0.04 -0.01 0.05 0.10 -0.14 0.02 0.00 -0.04 0.06 -0.01 0.01 0.04 0.01 0.04 -0.00 0.05 0.01 -0.00 0.05 0.01 0.00 -0.02 0.08 -0.03 -0.08 0.08 0.01 -0.08 -0.02 -0.02 0.05 -0.03 0.06 -0.03 0.03 0.02 -0.16 -0.03 0.03 -0.17 -0.03 0.05 0.23 -0.41 -0.03 -0.03 -0.05 0.32 -0.05 0.13 0.31 -0.04 0.16 -0.01 0.10 0.02 -0.01 0.10 0.02 0.00 -0.08 0.08 0.01 0.04 -0.19 0.03 0.18 -0.24 0.35 -0.07 0.15 -0.01 -0.01 -0.01 -0.03 0.01 -0.00 -0.01 0.01 -0.01 -0.08 0.03 0.07 -0.02 -0.06 -0.09 -0.03 -0.04 0.01 -0.03 0.20 0.04 0.04 0.04 -0.12 -0.08 -0.09 0.02 0.03 -0.07 -0.01 0.02 -0.07 -0.02 0.02 -0.04 0.13 0.03 -0.01 0.02 -0.00 0.02 0.10 0.05 -0.06 -0.06 0.01 0.09 0.02 -0.00 0.09 0.02 0.01 0.04 -0.05 -0.01 0.02 -0.09 0.02 -0.15 -0.03 -0.02 0.01 0.03 0.06 0.08 -0.02 0.07 -0.31 -0.06 0.07 -0.32 -0.06 -0.01 -0.13 0.41 0.01 0.05 0.06 0.17 0.06 0.10 0.20 0.00 -0.00 0.02 0.16 0.04 -0.00 0.14 0.03 0.01 -0.03 -0.01 -0.04 -0.14 0.23 -0.03 -0.12 0.31 0.21 0.07 0.04 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.03 0.01 -0.01 -0.03 -0.01 0.02 0.03 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.05 0.11 0.01 0.03 -0.01 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.01 0.03 -0.06 0.01 -0.00 -0.03 -0.01 0.02 0.03 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.02 -0.03 0.01 0.02 -0.03 0.00 0.00 -0.00 0.01 0.04 -0.08 -0.01 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.09 0.20 -0.01 -0.01 -0.04 -0.01 -0.02 -0.00 -0.02 0.01 0.03 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 -0.05 -0.21 0.44 -0.05 -0.25 0.53 -0.05 -0.25 0.50 -0.01 -0.03 0.01 0.01 0.01 0.00 0.24 0.02 0.04 -0.03 0.00 -0.04 -0.01 0.00 0.05 0.01 -0.03 -0.03 0.13 -0.00 -0.01 0.16 0.03 0.03 -0.02 -0.00 0.02 -0.03 -0.01 -0.00 -0.10 0.08 -0.27 -0.16 -0.10 0.24 -0.05 -0.01 -0.01 -0.02 0.01 0.01 -0.03 0.01 0.04 -0.01 -0.02 -0.02 -0.05 0.08 -0.20 -0.09 -0.07 0.18 -0.05 0.00 -0.01 0.03 0.03 0.02 -0.08 -0.02 -0.02 0.03 -0.03 -0.02 0.00 0.03 -0.02 -0.31 -0.25 -0.24 -0.37 0.06 0.12 -0.01 -0.01 -0.04 0.05 -0.01 -0.06 0.10 0.01 0.08 0.12 -0.00 0.03 0.08 -0.24 -0.19 0.00 0.17 0.19 -0.06 0.04 0.08 0.00 0.04 0.04 0.03 -0.05 0.03 0.07 0.02 0.01 -0.00 -0.00 -0.00 -0.02 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.05 0.04 0.02 -0.06 -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 -0.01 0.07 0.03 0.02 -0.08 -0.04 0.01 -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 0.07 -0.37 -0.05 -0.02 0.44 0.08 0.00 -0.00 0.00 -0.01 0.00 0.00 -0.01 -0.00 -0.01 -0.01 0.00 -0.00 0.06 -0.52 -0.09 -0.08 0.58 0.11 0.01 -0.01 -0.01 -0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.02 -0.00 0.00 -0.00 -0.00 -0.02 0.00 0.05 0.01 -0.05 -0.03 -0.01 0.08 0.00 -0.00 0.08 0.02 0.00 -0.00 0.02 -0.01 -0.01 0.00 0.01 -0.07 -0.02 0.01 -0.07 -0.00 0.03 0.00 0.00 0.00 -0.02 0.00 -0.01 0.01 0.03 0.01 -0.03 -0.03 0.01 -0.09 -0.03 0.01 -0.08 -0.01 0.03 0.01 -0.01 -0.02 -0.04 -0.02 -0.02 0.13 0.02 -0.01 0.03 -0.00 0.01 0.02 -0.01 -0.06 0.45 0.08 -0.06 0.39 0.08 0.01 0.03 -0.06 -0.01 -0.05 -0.13 0.01 0.01 0.03 0.03 -0.02 -0.02 -0.07 0.54 0.10 -0.05 0.44 0.10 0.03 -0.08 0.06 0.01 -0.05 -0.03 -0.01 -0.00 0.07 0.01 0.02 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.02 -0.01 -0.00 0.03 0.00 -0.02 -0.02 0.02 0.04 -0.02 0.01 -0.03 -0.01 0.00 0.03 -0.04 0.00 0.00 -0.00 -0.00 0.01 0.01 0.00 0.01 -0.01 -0.00 -0.02 0.04 -0.01 -0.05 0.08 -0.00 0.00 0.01 0.00 -0.01 -0.01 -0.01 0.01 0.01 -0.00 0.02 -0.01 0.01 0.05 -0.10 -0.01 -0.03 0.04 0.01 -0.02 -0.00 0.00 0.02 -0.03 0.00 0.01 -0.00 0.00 -0.04 0.00 0.01 -0.04 -0.01 0.04 0.23 -0.52 -0.01 -0.03 -0.05 -0.00 0.01 0.01 0.00 -0.01 -0.02 -0.01 -0.11 -0.02 0.01 -0.09 -0.03 -0.05 -0.29 0.57 0.04 0.14 -0.33 -0.02 -0.11 0.25 -0.00 0.01 -0.00 0.01 0.01 0.00 -0.02 -0.00 -0.00 -0.04 0.00 -0.02 0.03 -0.01 0.07 0.06 -0.04 -0.01 0.29 0.00 -0.03 0.06 0.02 0.01 0.02 -0.03 0.01 0.05 0.01 0.00 -0.02 -0.02 0.09 0.01 0.01 -0.06 -0.06 -0.01 -0.02 -0.04 0.01 -0.01 -0.11 0.02 -0.01 -0.10 0.01 -0.05 -0.09 -0.04 0.10 -0.04 0.01 -0.11 -0.10 0.01 0.01 0.04 0.05 0.02 0.03 0.01 0.00 0.04 -0.03 -0.01 -0.08 0.02 -0.05 -0.03 -0.03 0.10 0.03 0.01 -0.06 -0.04 -0.03 0.02 -0.03 -0.01 -0.05 0.43 -0.04 0.21 0.46 -0.05 0.18 -0.22 0.03 0.02 -0.13 0.04 -0.07 -0.10 0.14 -0.02 0.02 0.03 0.08 0.07 -0.01 -0.01 0.40 -0.04 0.14 -0.00 -0.00 0.00 -0.00 0.01 0.00 0.01 -0.00 0.03 -0.06 -0.00 0.12 0.01 -0.12 -0.08 0.02 0.28 -0.02 0.02 -0.12 -0.03 -0.02 0.01 0.10 0.00 0.06 -0.02 -0.01 0.00 0.02 0.00 0.01 -0.00 0.02 0.01 -0.03 -0.02 -0.02 -0.05 0.00 0.01 0.05 0.04 -0.05 -0.05 -0.03 0.06 0.03 -0.01 0.06 -0.00 0.06 -0.03 0.06 -0.04 -0.07 -0.08 0.01 -0.05 -0.01 -0.01 0.04 0.01 0.02 0.03 0.00 -0.02 0.03 0.03 -0.00 0.04 0.00 -0.04 -0.09 0.10 -0.11 -0.21 -0.46 -0.10 0.03 0.00 -0.07 -0.03 -0.10 0.01 -0.41 -0.08 0.05 -0.36 -0.09 0.10 0.08 -0.26 0.02 -0.24 0.16 0.02 0.05 0.03 -0.08 0.04 -0.03 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.02 -0.00 -0.03 0.06 0.00 -0.01 0.04 0.01 0.03 -0.15 0.02 0.05 -0.05 -0.02 -0.01 -0.03 0.04 0.00 0.12 -0.03 0.06 0.01 -0.02 -0.03 0.00 -0.03 0.01 0.02 -0.00 0.00 0.03 -0.00 -0.00 -0.07 0.00 -0.04 -0.08 0.01 -0.04 0.04 0.05 -0.04 0.02 0.03 0.06 0.07 -0.00 -0.01 -0.03 -0.04 -0.01 -0.01 -0.02 -0.00 -0.03 0.02 0.01 -0.13 0.01 -0.05 0.01 0.20 -0.00 -0.01 0.18 0.07 0.03 -0.01 0.04 0.02 0.01 0.01 0.33 -0.04 0.12 0.33 -0.05 0.13 0.13 -0.18 -0.04 0.09 -0.20 -0.01 0.07 -0.08 0.03 -0.02 -0.02 -0.06 -0.04 0.03 -0.03 0.60 -0.07 0.27 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.02 -0.01 0.00 -0.01 -0.01 0.01 0.00 0.04 -0.03 0.02 0.01 0.05 0.01 0.01 -0.02 -0.00 -0.03 -0.01 -0.01 0.01 -0.08 -0.01 0.01 -0.09 -0.02 -0.00 -0.00 0.01 -0.00 0.02 -0.04 0.01 -0.00 0.01 0.01 0.00 0.01 -0.02 0.05 0.02 -0.02 0.07 -0.00 -0.02 0.02 -0.04 0.01 0.01 0.04 0.01 -0.02 -0.00 0.00 -0.02 0.03 0.04 -0.00 0.01 -0.05 0.44 0.09 -0.08 0.51 0.09 -0.02 -0.11 0.24 0.02 0.02 0.05 -0.04 0.00 -0.01 -0.04 0.01 -0.01 0.01 -0.30 -0.06 0.04 -0.37 -0.09 -0.05 -0.09 0.22 0.02 0.09 -0.13 0.03 0.09 -0.18 -0.17 0.02 -0.07 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 -0.02 -0.01 -0.00 0.04 0.02 0.00 -0.03 -0.01 -0.01 0.00 0.04 0.01 0.01 -0.00 -0.00 0.04 0.01 -0.01 0.04 0.01 -0.00 -0.01 0.01 0.01 0.04 -0.09 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.02 -0.01 0.00 -0.03 -0.01 0.02 0.04 -0.07 -0.01 -0.04 0.04 -0.00 0.01 0.00 -0.00 -0.03 0.07 -0.01 0.00 -0.00 0.02 -0.23 -0.04 0.04 -0.25 -0.04 -0.05 -0.23 0.50 -0.02 -0.03 -0.07 0.01 -0.00 0.01 0.00 -0.00 -0.01 -0.01 0.14 0.03 -0.03 0.18 0.04 -0.03 -0.21 0.42 0.03 0.10 -0.27 0.05 0.19 -0.36 0.03 -0.00 0.02 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.10 -0.02 -0.01 0.09 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 0.08 0.02 0.01 -0.07 -0.02 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.06 0.60 0.11 0.07 -0.50 -0.09 -0.00 0.01 0.01 0.01 0.00 0.01 -0.01 0.00 -0.00 0.01 -0.00 0.00 0.05 -0.41 -0.08 -0.06 0.38 0.08 -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 -0.02 0.00 -0.01 0.01 -0.00 0.01 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 -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 0.11 -0.01 0.04 -0.13 0.01 -0.05 0.00 -0.00 -0.01 0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.02 -0.00 0.01 -0.00 -0.02 0.00 -0.01 0.00 -0.01 0.00 -0.00 0.00 0.00 0.00 0.00 -0.61 0.06 -0.25 0.67 -0.09 0.27 -0.01 0.01 -0.01 -0.00 -0.00 0.01 0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.08 0.01 -0.03 -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 -0.01 -0.03 -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 0.01 -0.00 -0.01 -0.02 0.05 0.01 0.00 0.00 0.01 0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.02 -0.04 0.01 0.06 -0.09 -0.00 0.00 -0.00 -0.01 -0.05 0.09 -0.01 0.00 -0.01 -0.00 0.00 0.01 -0.00 0.01 -0.00 0.03 0.13 -0.31 -0.00 -0.00 0.00 -0.03 0.00 -0.01 -0.03 0.01 -0.01 -0.01 0.00 -0.01 0.00 -0.01 0.01 -0.03 -0.13 0.25 -0.05 -0.26 0.57 0.05 0.26 -0.55 0.07 -0.01 0.02 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.04 0.01 -0.01 0.02 0.02 -0.01 -0.00 0.01 -0.01 -0.08 0.00 0.02 -0.00 0.02 -0.03 -0.00 -0.05 0.01 -0.03 0.00 -0.01 0.01 0.00 -0.01 -0.01 0.02 0.02 0.01 -0.02 0.01 -0.02 0.09 -0.01 0.04 0.07 -0.00 0.04 -0.01 0.00 -0.00 0.00 0.00 0.01 -0.03 -0.00 -0.00 0.02 0.02 0.03 -0.00 0.00 -0.00 0.01 -0.01 -0.02 -0.14 0.02 -0.06 -0.01 0.03 0.02 -0.03 0.05 -0.01 -0.03 -0.05 0.08 -0.01 -0.02 -0.01 -0.47 0.05 -0.19 -0.33 0.05 -0.13 -0.03 -0.01 -0.03 0.01 -0.02 0.00 -0.03 0.01 -0.02 0.03 0.07 -0.07 -0.00 -0.05 0.05 0.67 -0.08 0.26 0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.02 -0.02 -0.12 0.02 0.00 -0.04 -0.00 0.02 0.02 0.04 0.02 0.23 0.06 -0.00 0.03 -0.02 0.06 -0.00 -0.06 -0.01 0.01 -0.00 0.04 -0.16 -0.05 -0.03 0.12 -0.05 -0.05 -0.03 0.03 -0.01 0.03 0.05 -0.01 0.02 0.04 -0.02 -0.02 -0.06 -0.05 0.18 -0.03 0.04 -0.21 0.05 0.00 0.01 -0.03 -0.05 -0.04 0.04 0.00 0.02 -0.01 0.03 0.02 -0.05 0.01 -0.00 0.21 0.04 -0.24 0.13 -0.06 0.26 0.05 0.09 -0.10 0.02 0.06 0.05 -0.27 0.02 -0.11 -0.12 -0.02 -0.08 0.21 -0.04 0.42 0.20 0.10 -0.31 0.05 0.04 0.03 -0.04 -0.09 0.04 0.02 0.06 -0.00 0.19 -0.01 0.12 0.01 0.01 0.00 0.02 0.00 0.00 -0.03 -0.02 -0.13 0.02 0.00 -0.05 -0.00 0.02 0.02 0.09 0.02 0.24 0.05 -0.01 0.03 -0.01 0.06 -0.00 -0.06 -0.01 0.01 0.00 -0.03 0.13 0.05 0.04 -0.15 -0.08 -0.08 -0.05 0.05 -0.00 0.02 0.04 -0.01 0.02 0.04 -0.02 -0.02 0.02 0.03 -0.12 -0.04 -0.03 0.10 0.05 0.00 0.01 -0.04 -0.05 -0.04 -0.03 -0.00 0.00 -0.01 0.05 0.02 -0.04 0.01 0.00 -0.26 -0.08 0.23 -0.13 0.02 -0.31 0.06 0.10 -0.07 0.03 0.06 0.03 -0.20 0.00 -0.06 -0.15 -0.03 -0.10 -0.20 0.03 -0.32 -0.44 -0.11 0.25 0.04 0.07 0.04 -0.04 -0.08 0.01 0.04 0.08 0.03 0.11 0.00 0.09 0.03 0.04 0.02 -0.00 -0.00 0.00 0.01 0.01 0.09 -0.03 0.00 0.07 0.01 -0.03 -0.04 0.01 -0.05 -0.18 -0.00 0.03 -0.01 -0.07 -0.04 0.00 0.01 0.03 -0.04 -0.00 -0.01 0.00 -0.01 -0.01 0.02 -0.26 -0.32 -0.19 0.39 -0.03 0.00 0.01 -0.01 -0.04 -0.02 0.04 0.08 -0.02 -0.00 0.02 0.01 0.00 -0.00 0.02 -0.03 -0.01 0.03 0.04 0.03 0.00 0.00 -0.01 -0.20 0.26 0.11 0.01 0.01 -0.02 0.03 0.05 -0.00 -0.01 0.01 0.03 0.40 -0.14 0.07 0.00 -0.00 0.08 0.03 0.03 -0.09 -0.03 0.13 0.07 -0.03 -0.01 0.00 0.11 0.03 -0.03 0.01 -0.04 -0.02 -0.00 0.10 0.02 -0.38 0.19 0.06 0.04 -0.01 -0.05 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.02 -0.05 -0.06 0.04 0.16 0.04 -0.13 -0.13 -0.01 -0.05 0.09 -0.00 0.00 0.01 0.00 0.02 -0.01 0.01 0.05 -0.02 -0.00 -0.00 -0.01 0.01 0.00 -0.01 0.02 0.03 0.02 -0.04 0.01 0.01 0.08 -0.15 -0.24 -0.09 0.11 0.24 0.01 0.00 -0.01 -0.01 -0.00 -0.00 0.02 0.01 0.01 -0.02 -0.02 -0.01 0.00 -0.00 0.00 0.03 -0.04 -0.02 0.02 0.08 -0.03 -0.02 0.02 0.00 0.01 0.02 0.00 -0.04 0.09 -0.02 0.05 0.09 0.19 0.20 0.06 -0.53 -0.06 0.50 0.27 0.03 0.00 0.00 -0.07 -0.02 0.02 0.03 0.06 0.03 -0.07 -0.01 0.00 0.06 -0.03 -0.01 0.03 0.10 -0.02 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.04 -0.00 0.01 0.00 0.00 -0.02 -0.01 -0.03 0.06 0.12 -0.01 -0.02 0.01 0.03 -0.04 -0.03 0.00 0.02 0.01 -0.01 0.01 -0.01 0.01 0.01 -0.01 0.09 0.03 0.02 0.00 -0.07 -0.03 0.01 -0.01 -0.02 0.00 0.00 -0.01 0.02 0.00 -0.01 -0.01 -0.00 -0.01 -0.15 -0.07 -0.05 0.16 0.11 0.07 0.00 -0.00 0.01 -0.09 0.08 0.03 -0.01 0.00 0.01 -0.03 -0.03 -0.01 0.04 -0.03 0.00 0.01 -0.39 -0.18 -0.01 -0.01 -0.08 0.01 -0.00 -0.03 0.01 0.02 -0.00 0.06 0.01 0.03 -0.08 -0.01 0.02 -0.15 -0.51 -0.27 0.49 -0.07 0.01 -0.23 0.03 -0.01 -0.02 0.02 0.04 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.03 0.02 0.05 -0.02 -0.12 -0.03 0.08 0.10 0.03 0.08 -0.04 0.03 0.00 -0.03 -0.01 0.03 0.02 -0.04 -0.16 0.05 0.04 0.00 0.03 -0.04 -0.00 0.01 0.01 -0.00 -0.00 -0.01 -0.00 -0.00 -0.02 -0.21 -0.00 -0.07 -0.10 0.15 -0.05 -0.01 0.02 0.03 -0.00 0.02 -0.01 -0.01 -0.01 0.01 -0.01 -0.00 -0.00 0.00 -0.01 -0.01 0.01 0.01 0.09 0.29 -0.14 0.17 0.00 -0.02 -0.19 -0.03 -0.12 -0.01 -0.05 -0.01 -0.08 -0.13 -0.34 -0.05 -0.27 0.05 -0.09 -0.22 0.16 -0.27 -0.00 -0.16 0.27 0.06 -0.07 -0.01 -0.09 -0.05 0.10 -0.06 -0.02 0.02 0.03 0.02 0.09 0.32 -0.15 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.02 -0.01 0.01 0.01 0.01 -0.02 -0.02 -0.00 -0.01 0.04 -0.00 0.01 -0.05 -0.00 0.01 0.00 0.00 0.03 -0.00 0.08 0.00 0.03 -0.08 -0.01 0.01 0.01 0.00 0.00 -0.01 -0.00 0.00 0.01 0.03 -0.01 0.01 0.02 -0.03 -0.06 -0.01 0.01 0.05 -0.00 0.04 -0.00 -0.01 -0.00 0.01 -0.00 -0.00 0.00 0.00 -0.01 -0.00 0.00 0.00 -0.02 -0.05 0.03 0.44 0.06 -0.09 -0.30 -0.02 -0.17 -0.01 -0.01 -0.02 0.01 0.05 0.14 0.01 0.04 -0.02 0.01 0.06 -0.03 -0.48 0.01 -0.33 0.50 0.10 -0.11 -0.00 -0.04 -0.02 0.04 -0.03 -0.01 0.00 0.01 0.00 -0.02 -0.04 0.05 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 0.02 0.02 -0.12 -0.01 -0.02 0.11 -0.03 -0.01 0.00 -0.00 0.01 -0.02 -0.00 -0.01 -0.01 -0.01 0.00 -0.01 -0.14 -0.07 -0.07 0.06 0.03 0.00 -0.00 -0.01 0.00 0.00 -0.00 0.04 0.01 -0.02 0.03 -0.00 0.03 -0.12 -0.02 -0.02 0.00 -0.02 -0.01 -0.01 -0.00 -0.00 0.06 0.05 0.03 -0.00 -0.00 0.01 0.06 0.01 -0.04 0.06 0.00 0.07 -0.08 0.43 0.17 -0.01 -0.02 -0.05 0.00 0.00 -0.01 0.01 0.02 -0.00 0.15 0.01 0.07 0.14 0.02 -0.00 -0.14 -0.01 -0.02 0.22 -0.15 -0.05 0.61 0.33 0.22 -0.01 0.01 0.02 -0.00 -0.00 -0.00 0.07 0.01 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.02 0.07 -0.00 0.02 -0.08 -0.00 0.01 0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.01 -0.00 0.00 -0.00 0.02 0.01 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 -0.16 -0.02 -0.02 -0.01 -0.01 -0.00 -0.00 -0.00 0.01 -0.27 -0.06 0.17 -0.21 0.01 -0.25 0.00 0.00 0.00 0.01 -0.01 -0.02 0.00 -0.00 -0.00 0.00 0.03 -0.00 0.42 -0.02 0.37 0.58 0.13 -0.23 0.00 0.05 0.02 0.02 -0.01 -0.00 -0.09 -0.05 -0.03 -0.01 0.00 0.02 -0.00 0.00 0.00 0.02 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.01 0.02 0.00 0.02 -0.00 -0.08 -0.07 -0.09 0.19 0.02 0.04 -0.08 0.14 0.07 0.01 -0.00 -0.01 0.03 -0.00 0.02 0.03 0.00 -0.01 0.02 -0.01 -0.00 -0.04 0.06 0.03 0.00 0.03 -0.00 -0.01 -0.01 0.02 -0.06 -0.01 0.03 -0.04 0.01 -0.06 0.01 -0.07 -0.03 0.01 -0.07 -0.03 -0.03 -0.00 -0.00 0.01 0.04 0.02 0.00 -0.02 -0.01 -0.18 -0.03 0.10 -0.09 0.02 -0.11 -0.05 0.07 0.03 0.05 0.07 0.22 0.04 0.07 -0.03 0.00 -0.04 0.02 -0.10 -0.02 0.01 -0.14 -0.01 -0.03 0.02 -0.51 -0.25 0.30 -0.23 -0.08 0.38 0.22 0.15 0.04 -0.07 -0.09 -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 0.03 -0.02 -0.01 -0.03 -0.00 -0.01 0.00 0.04 0.02 -0.00 0.00 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 0.01 -0.01 -0.00 -0.00 -0.02 0.04 0.02 0.00 0.01 0.00 -0.00 -0.01 0.01 0.01 0.00 -0.01 0.00 -0.00 0.01 0.00 0.02 0.01 0.04 -0.05 -0.02 0.01 0.00 -0.00 -0.04 -0.02 -0.01 0.00 -0.00 -0.01 0.02 0.01 -0.02 0.04 0.01 0.04 -0.02 0.29 0.13 0.01 0.02 0.06 0.00 0.02 -0.01 -0.01 -0.04 0.01 0.01 0.00 -0.00 -0.02 -0.01 0.02 -0.00 0.24 0.12 0.61 -0.37 -0.12 -0.45 -0.23 -0.16 0.02 -0.02 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 0.02 0.02 0.06 -0.05 -0.01 -0.05 0.00 -0.17 0.04 -0.01 0.19 0.00 0.05 0.07 -0.12 -0.05 0.00 -0.06 0.04 0.04 0.01 -0.00 0.02 0.01 -0.01 0.01 -0.05 -0.02 0.01 0.02 0.01 -0.02 -0.08 0.01 0.03 0.09 -0.06 -0.06 -0.01 0.03 -0.04 0.01 -0.05 -0.05 0.04 0.01 0.01 0.02 0.01 -0.00 -0.00 0.01 -0.00 -0.02 -0.01 -0.02 -0.02 0.05 -0.10 -0.04 0.05 -0.13 -0.01 -0.13 0.00 0.33 0.16 -0.05 -0.11 -0.29 0.01 -0.09 0.03 0.09 0.40 -0.03 -0.21 -0.01 -0.09 -0.16 -0.02 -0.01 -0.06 0.34 0.16 0.09 -0.02 0.00 -0.10 -0.06 -0.04 -0.12 0.13 0.34 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.01 0.01 0.04 0.13 -0.05 -0.02 -0.06 0.04 0.14 -0.03 -0.05 -0.09 0.01 -0.03 -0.07 0.12 0.05 -0.03 -0.16 -0.00 -0.03 -0.01 0.00 -0.01 -0.00 0.01 -0.01 0.03 0.02 -0.01 0.01 0.00 -0.03 -0.11 0.06 0.04 0.16 -0.05 0.03 0.01 -0.01 0.02 -0.00 0.03 0.04 -0.03 -0.01 -0.00 -0.04 -0.02 0.02 0.00 -0.01 -0.01 0.01 0.01 -0.02 -0.08 0.02 -0.01 0.01 -0.01 0.07 -0.00 0.08 -0.01 -0.17 -0.08 -0.05 -0.07 -0.18 -0.01 -0.02 -0.06 0.07 0.66 -0.04 0.10 0.01 0.04 0.04 0.00 0.02 0.05 -0.27 -0.13 0.08 -0.09 -0.04 0.04 0.03 0.02 -0.15 0.11 0.38 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.01 -0.04 -0.01 0.01 -0.00 -0.02 -0.01 -0.10 0.01 -0.00 -0.03 -0.02 -0.01 0.00 -0.00 -0.01 0.01 0.01 0.04 0.17 -0.04 -0.02 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 0.00 -0.03 -0.11 0.03 0.03 0.04 -0.06 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 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.11 0.02 -0.05 -0.00 0.01 -0.02 0.00 -0.01 -0.00 0.01 0.01 0.11 0.18 0.50 -0.21 -0.43 0.41 0.01 -0.18 -0.08 0.05 0.00 0.03 0.00 -0.00 0.01 0.00 -0.04 -0.02 0.02 -0.02 -0.01 0.02 0.01 0.01 -0.10 0.28 0.32 0.00 0.00 0.00 -0.09 -0.01 -0.02 0.00 0.00 0.00 -0.00 -0.00 0.01 0.00 0.01 -0.00 -0.01 -0.01 0.01 0.03 0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.08 -0.01 -0.03 -0.10 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.02 -0.00 -0.00 -0.01 0.01 0.06 0.00 0.02 0.06 0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.24 0.02 0.04 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.63 -0.09 0.15 -0.54 -0.02 -0.34 -0.00 0.01 0.00 0.02 -0.01 -0.04 0.03 0.03 -0.02 -0.00 -0.01 0.01 0.09 0.00 0.03 0.22 0.04 -0.03 0.00 -0.00 -0.00 0.01 -0.01 -0.00 0.01 0.00 0.00 0.01 -0.03 -0.04 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.02 0.01 0.02 -0.20 -0.10 0.09 0.10 -0.19 0.06 -0.02 -0.09 -0.01 0.02 -0.02 -0.02 0.05 0.04 -0.10 0.01 0.24 -0.01 -0.01 0.01 0.01 -0.01 0.02 -0.02 0.01 0.00 -0.00 0.00 -0.00 0.07 0.04 -0.17 0.01 -0.16 -0.06 0.01 -0.00 0.00 -0.00 -0.00 0.01 0.02 -0.01 -0.01 -0.01 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 -0.12 0.15 0.34 -0.04 0.00 0.02 0.04 0.01 0.05 -0.00 -0.08 -0.02 -0.00 -0.02 -0.08 -0.00 -0.13 0.00 0.08 0.51 -0.05 0.03 0.00 0.02 -0.02 -0.01 0.01 0.02 -0.06 -0.03 0.04 -0.04 -0.02 -0.01 -0.00 -0.00 -0.16 0.21 0.44 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.02 0.01 -0.00 -0.01 0.00 0.00 -0.00 -0.01 0.03 -0.01 0.03 -0.02 -0.01 0.03 -0.08 -0.09 -0.06 0.00 0.02 -0.01 0.01 0.00 -0.01 -0.01 0.00 -0.01 -0.08 0.08 0.03 0.04 0.01 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 0.04 0.00 0.01 0.03 0.00 0.00 0.00 -0.00 0.01 0.03 -0.01 -0.00 -0.00 0.01 0.01 0.07 0.01 -0.03 -0.02 0.00 -0.02 0.03 0.63 0.29 -0.05 -0.07 -0.21 -0.03 -0.05 0.06 -0.00 -0.02 0.00 0.02 0.00 0.01 -0.00 -0.00 0.00 0.06 -0.56 -0.27 -0.05 0.05 0.02 -0.08 -0.07 -0.04 -0.00 0.01 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.02 -0.00 0.00 0.01 -0.00 -0.01 -0.00 0.01 -0.08 0.02 -0.03 0.03 0.02 -0.03 0.36 0.12 0.10 0.00 -0.01 0.02 -0.01 -0.00 0.01 0.01 -0.00 0.02 -0.35 0.18 0.05 -0.02 -0.27 -0.13 -0.01 -0.02 0.01 0.00 0.01 -0.01 0.01 -0.00 0.02 -0.02 -0.00 0.00 0.03 -0.26 -0.13 -0.23 0.13 0.04 0.01 0.00 -0.02 0.24 0.11 0.07 0.01 -0.01 -0.02 -0.07 -0.01 0.03 0.02 0.00 0.03 -0.03 0.22 0.09 0.05 0.06 0.19 0.05 0.06 -0.09 0.01 -0.04 -0.00 -0.05 -0.00 -0.02 -0.00 0.00 -0.00 0.03 -0.08 -0.03 0.25 -0.14 -0.05 -0.30 -0.17 -0.11 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.04 0.01 -0.01 -0.01 0.01 0.00 -0.01 -0.01 0.01 -0.11 -0.01 -0.05 -0.04 0.24 0.03 0.07 0.03 0.03 0.04 -0.03 0.08 0.02 -0.06 -0.08 0.01 -0.08 -0.01 -0.01 -0.00 -0.01 -0.01 -0.00 0.00 0.01 -0.00 -0.00 0.00 0.01 -0.09 0.01 -0.10 0.13 0.03 -0.05 -0.00 -0.03 -0.01 -0.03 0.00 -0.00 -0.00 -0.02 0.08 0.01 0.01 0.01 -0.00 0.01 0.01 0.34 0.08 -0.15 -0.27 0.02 -0.24 -0.01 -0.21 -0.11 -0.12 -0.16 -0.45 -0.07 -0.13 0.17 0.00 -0.02 0.01 0.25 0.00 0.18 -0.25 -0.05 0.09 -0.00 0.15 0.07 0.08 -0.06 -0.02 0.03 0.02 0.01 -0.01 0.02 0.03 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 -0.01 -0.00 0.00 -0.04 0.01 -0.01 0.00 0.01 0.00 0.02 0.00 0.01 0.02 -0.01 0.07 0.02 -0.05 -0.04 0.01 -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 0.02 0.01 -0.02 -0.01 0.00 -0.03 0.00 -0.01 -0.00 -0.01 -0.00 -0.00 -0.03 -0.04 0.16 0.00 0.00 0.00 -0.00 0.01 0.00 -0.49 -0.07 0.14 0.46 0.00 0.34 -0.00 -0.03 -0.02 -0.01 -0.06 -0.16 -0.03 -0.05 0.05 -0.00 -0.03 -0.00 -0.30 0.02 -0.29 0.33 0.08 -0.16 0.00 0.02 0.01 0.02 -0.01 -0.00 0.01 0.00 0.00 -0.01 0.02 0.02 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.07 -0.02 0.01 0.01 -0.02 -0.01 0.01 0.02 0.03 0.18 -0.08 -0.02 -0.04 0.10 -0.00 -0.05 -0.00 -0.04 -0.08 0.06 0.07 0.02 -0.03 -0.07 0.01 -0.06 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.01 0.01 0.00 -0.01 -0.01 -0.07 0.01 -0.07 0.09 0.02 -0.03 -0.00 0.02 0.01 0.02 0.00 0.00 -0.00 -0.02 0.09 0.00 -0.00 -0.00 0.00 -0.01 -0.01 -0.07 -0.02 0.01 0.04 -0.01 0.03 0.00 0.09 0.07 0.17 0.27 0.77 0.12 0.20 -0.25 0.01 0.12 -0.01 0.09 -0.00 0.06 -0.07 -0.01 0.03 -0.00 -0.07 -0.03 -0.08 0.05 0.02 -0.04 -0.02 -0.01 0.00 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.00 -0.00 0.01 0.01 -0.01 -0.01 0.03 -0.01 0.03 0.01 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.03 -0.04 -0.08 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 0.01 0.05 -0.02 -0.01 -0.05 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 0.03 0.03 -0.01 -0.00 -0.00 0.01 -0.00 0.00 -0.00 0.01 0.00 0.02 0.04 0.11 -0.20 -0.31 0.42 0.06 0.63 0.04 -0.01 0.00 -0.01 0.01 0.00 -0.01 -0.00 0.01 0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.15 -0.21 -0.43 -0.00 -0.00 -0.00 0.00 0.00 -0.02 -0.01 -0.01 -0.00 -0.00 -0.03 -0.01 -0.00 0.00 0.01 0.02 0.03 -0.05 -0.02 -0.04 0.18 -0.00 -0.00 0.01 0.01 -0.01 -0.00 -0.17 -0.01 -0.07 0.16 0.03 -0.03 0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 0.01 0.01 -0.00 -0.00 -0.00 0.18 0.02 0.01 -0.17 -0.01 -0.04 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.03 0.12 -0.00 -0.00 -0.00 0.01 0.01 -0.01 0.37 0.09 -0.28 -0.23 0.04 -0.37 0.00 -0.01 0.00 0.01 0.04 0.10 0.05 0.09 -0.08 0.01 0.08 0.00 -0.21 0.04 -0.34 0.34 0.10 -0.26 0.00 0.02 0.01 0.01 -0.01 -0.00 0.01 0.01 0.01 -0.02 0.05 0.08 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.02 0.22 0.02 0.07 0.07 -0.15 0.01 0.04 -0.03 -0.00 -0.00 0.02 0.01 0.01 0.01 -0.04 -0.07 0.06 -0.01 0.00 -0.01 0.02 0.00 -0.00 0.00 -0.01 -0.00 -0.01 -0.00 -0.00 0.01 -0.08 -0.05 -0.02 -0.00 0.05 0.01 0.00 -0.00 -0.01 0.00 -0.01 -0.01 0.01 0.00 0.01 -0.01 -0.00 -0.00 -0.00 0.02 0.01 0.01 0.00 -0.04 -0.10 0.08 0.02 0.01 -0.02 -0.02 -0.00 -0.04 -0.01 0.01 0.01 0.02 0.02 0.06 -0.21 -0.46 0.39 -0.09 -0.59 0.03 -0.02 0.00 -0.03 0.02 0.01 -0.02 -0.01 -0.03 -0.02 -0.05 0.02 0.01 -0.06 -0.03 -0.02 0.05 -0.25 -0.18 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.01 -0.02 0.03 0.03 0.07 -0.05 0.01 0.05 0.02 -0.00 -0.01 -0.01 -0.07 -0.07 -0.04 0.02 -0.07 -0.09 0.01 0.00 0.00 -0.01 0.00 -0.00 -0.00 0.08 0.04 0.08 -0.01 0.00 0.00 0.05 0.01 -0.03 -0.02 0.06 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.06 -0.08 -0.04 -0.07 0.09 0.04 0.00 0.00 -0.01 -0.07 -0.05 -0.03 0.01 -0.04 -0.03 -0.01 -0.01 0.01 0.02 -0.01 0.02 0.09 0.00 0.01 0.02 0.03 0.09 -0.09 -0.09 0.18 -0.03 -0.00 0.07 0.01 -0.00 0.01 -0.00 -0.00 0.01 0.06 0.29 0.15 0.38 -0.16 -0.04 0.43 0.21 0.14 -0.17 0.22 0.47 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.02 -0.05 0.04 0.03 0.08 -0.04 -0.02 0.02 0.01 0.00 0.00 -0.01 0.06 0.06 0.03 0.04 -0.08 -0.12 0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 -0.06 -0.03 -0.06 -0.01 -0.01 0.00 0.07 0.02 -0.03 -0.03 0.07 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.05 0.06 0.02 0.06 -0.07 -0.03 -0.00 0.00 -0.00 0.06 0.05 0.03 0.02 -0.04 -0.05 -0.02 -0.00 0.01 -0.00 -0.00 0.00 -0.07 0.03 0.01 0.01 0.02 0.06 -0.09 -0.07 0.20 -0.02 0.08 0.09 -0.01 -0.00 0.00 -0.01 -0.00 0.01 -0.06 -0.19 -0.10 -0.33 0.14 0.04 -0.35 -0.16 -0.11 -0.21 0.30 0.59 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.03 -0.02 -0.00 0.00 -0.00 -0.00 -0.14 0.08 0.03 -0.00 0.01 0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.14 0.01 0.02 -0.01 -0.14 -0.07 -0.00 -0.01 0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.05 -0.15 -0.08 0.08 -0.00 0.01 0.00 0.00 -0.00 -0.00 0.10 0.05 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 0.00 0.00 -0.03 0.58 0.27 -0.01 -0.00 -0.01 0.01 0.02 -0.03 0.00 -0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.07 0.49 0.23 -0.32 0.24 0.09 -0.06 0.09 0.04 0.01 -0.01 -0.03 0.00 0.00 0.00 -0.02 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.02 -0.00 -0.00 0.13 0.01 0.02 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.09 -0.03 0.08 -0.07 0.01 -0.11 -0.00 -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 -0.12 -0.12 -0.03 0.10 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.16 0.02 0.02 0.00 0.00 0.00 -0.00 -0.00 0.00 0.45 0.07 -0.09 0.46 0.00 0.30 -0.00 -0.01 -0.00 -0.02 -0.00 -0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 0.35 0.00 0.23 0.41 0.07 -0.08 -0.00 -0.00 -0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 0.00 0.03 -0.11 -0.10 0.04 -0.06 -0.11 0.00 0.03 0.02 -0.00 -0.01 0.00 -0.10 -0.06 -0.04 0.07 -0.14 -0.21 0.01 0.00 -0.00 0.00 0.00 -0.00 0.09 -0.01 0.00 0.06 0.08 0.04 -0.06 0.01 0.15 -0.01 0.20 0.09 -0.00 -0.00 0.01 -0.01 -0.00 0.01 -0.08 -0.04 -0.03 -0.15 -0.01 -0.02 0.00 0.00 -0.01 0.19 0.07 0.05 -0.08 0.14 0.24 -0.01 -0.01 0.00 0.01 0.00 0.00 0.07 -0.18 -0.08 0.00 0.01 0.05 0.08 0.26 -0.14 -0.08 -0.38 0.08 -0.00 -0.00 0.01 0.01 0.00 0.00 -0.09 0.01 -0.01 0.07 -0.14 -0.06 -0.24 -0.15 -0.09 0.13 -0.19 -0.38 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 0.00 -0.02 0.06 0.07 -0.03 0.03 0.07 0.03 -0.00 -0.01 -0.01 -0.00 -0.00 -0.18 -0.10 -0.06 -0.05 0.09 0.15 0.01 0.00 0.00 0.01 0.00 0.00 0.15 -0.03 -0.00 0.10 0.11 0.06 0.04 0.00 -0.11 0.01 -0.12 -0.06 -0.01 0.00 -0.01 -0.01 -0.00 0.00 -0.13 -0.06 -0.04 -0.25 0.00 -0.02 0.00 -0.00 0.00 0.31 0.11 0.08 0.05 -0.09 -0.15 -0.01 -0.00 0.01 -0.01 -0.00 -0.01 0.12 -0.27 -0.11 -0.00 -0.00 -0.02 -0.06 -0.17 0.09 0.05 0.21 -0.06 0.01 -0.00 0.01 0.01 0.00 -0.01 -0.15 -0.01 -0.02 0.15 -0.24 -0.11 -0.37 -0.24 -0.15 -0.08 0.12 0.24 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.04 -0.14 0.05 -0.05 -0.13 0.09 0.01 0.03 -0.02 -0.01 -0.00 0.00 0.01 -0.01 -0.00 -0.08 -0.20 0.13 0.02 0.00 -0.00 0.02 0.00 0.01 -0.03 0.02 0.01 -0.01 0.03 0.01 0.12 0.21 -0.23 0.05 0.29 -0.03 -0.02 -0.00 -0.01 -0.03 -0.00 0.00 0.01 -0.04 -0.02 0.04 -0.03 -0.01 0.02 0.00 0.00 -0.02 0.02 0.01 0.03 0.04 -0.05 -0.02 -0.00 0.01 -0.03 -0.00 -0.04 -0.01 -0.04 -0.02 0.01 0.01 0.02 -0.22 -0.37 0.44 -0.05 -0.52 -0.06 0.02 -0.00 0.02 0.02 0.01 -0.02 0.01 0.05 0.03 -0.06 0.02 0.01 -0.01 0.02 0.01 0.00 0.07 0.02 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.02 -0.00 0.01 0.02 -0.01 -0.01 0.01 0.01 0.01 -0.00 -0.00 0.07 -0.16 -0.07 0.01 0.04 -0.01 -0.02 -0.00 0.00 -0.02 -0.00 -0.01 -0.16 0.18 0.07 -0.07 0.30 0.14 -0.02 -0.03 0.03 -0.01 -0.05 0.00 0.02 0.00 0.01 0.03 0.00 -0.00 0.04 -0.28 -0.13 0.20 -0.22 -0.09 -0.02 -0.00 -0.01 -0.04 0.15 0.07 -0.00 -0.01 -0.00 0.02 0.00 -0.01 0.02 -0.00 0.03 -0.07 -0.39 -0.19 0.00 -0.00 -0.01 0.03 0.04 -0.06 0.01 0.09 0.01 -0.02 0.00 -0.02 -0.02 -0.01 0.02 0.04 0.35 0.18 -0.37 0.09 0.01 -0.17 0.11 0.04 -0.00 -0.00 0.01 0.00 -0.00 0.00 -0.01 -0.00 0.01 -0.01 -0.00 0.00 0.00 0.01 -0.00 0.00 0.01 -0.00 0.02 0.00 -0.02 -0.19 -0.06 0.21 0.01 -0.01 0.00 0.01 0.02 -0.00 0.32 0.07 -0.16 0.15 0.03 -0.06 -0.02 0.01 0.00 -0.01 0.01 0.00 -0.01 -0.02 0.01 -0.00 -0.03 -0.00 -0.14 -0.04 0.10 -0.30 -0.07 0.18 0.01 -0.01 -0.00 0.02 -0.01 -0.00 0.16 0.08 -0.28 -0.01 0.00 0.00 0.00 -0.01 -0.00 -0.50 -0.07 0.12 0.05 0.04 -0.15 -0.01 -0.01 -0.00 0.01 0.00 0.01 0.02 0.02 -0.03 0.01 0.05 0.00 -0.08 -0.05 0.18 0.37 0.06 -0.06 0.01 0.01 0.01 -0.02 0.01 0.00 0.00 0.01 0.01 -0.00 -0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 -0.01 0.00 -0.01 0.02 -0.12 0.03 -0.21 0.01 -0.01 -0.01 0.01 0.02 -0.02 0.14 -0.00 0.09 0.27 -0.01 0.23 -0.01 0.01 0.00 -0.01 0.01 0.01 -0.01 -0.02 0.02 -0.00 -0.02 0.01 -0.23 0.02 -0.26 -0.15 0.00 -0.12 0.00 -0.01 -0.01 0.02 -0.01 -0.00 0.09 -0.05 0.29 -0.01 0.01 0.00 -0.00 0.00 0.01 -0.01 -0.03 0.15 -0.44 0.01 -0.32 -0.00 0.01 -0.00 -0.01 -0.01 -0.02 0.02 0.04 -0.04 -0.00 0.03 0.01 0.33 0.01 0.19 0.04 0.05 -0.22 0.00 0.02 0.01 -0.02 0.01 0.00 -0.00 0.01 0.00 0.00 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.01 -0.07 -0.05 -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 -0.01 0.01 -0.00 0.00 -0.00 0.01 0.00 -0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.15 0.78 0.57 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 0.06 0.19 -0.08 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.02 0.01 -0.00 0.00 0.01 -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 -0.02 -0.08 0.03 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.03 -0.17 -0.12 0.05 -0.00 -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 0.25 0.86 -0.37 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 -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 -0.02 0.00 -0.00 0.03 0.04 0.02 -0.00 -0.00 0.00 0.03 -0.05 -0.02 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.14 -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 0.25 -0.01 0.02 -0.32 -0.49 -0.27 -0.36 0.55 0.24 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -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 -0.08 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 0.01 0.00 -0.00 0.00 0.04 0.02 -0.06 0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.01 -0.37 0.00 0.91 0.00 0.00 -0.01 0.02 -0.01 0.05 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.03 0.12 -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 -0.02 0.00 -0.00 -0.00 0.02 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.04 0.00 -0.00 -0.03 -0.04 -0.02 0.00 0.00 -0.00 0.02 -0.03 -0.01 -0.00 -0.00 0.00 -0.01 0.00 -0.02 -0.14 -0.05 0.17 -0.20 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.03 -0.03 -0.01 0.03 -0.06 0.02 -0.16 0.48 -0.01 0.04 0.33 0.49 0.27 -0.24 0.36 0.15 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.01 0.04 0.01 -0.05 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.01 0.00 -0.01 0.02 -0.01 0.05 0.01 -0.00 0.00 0.01 0.01 0.01 0.00 0.00 -0.00 -0.01 0.01 0.00 -0.00 -0.00 0.00 -0.03 0.01 -0.07 -0.45 -0.17 0.56 0.05 0.00 0.00 0.00 0.00 -0.00 0.00 0.01 0.00 -0.03 0.00 0.08 -0.09 -0.03 0.10 -0.21 0.08 -0.53 -0.15 0.00 -0.01 -0.10 -0.15 -0.08 0.07 -0.11 -0.05 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 0.01 -0.01 0.03 -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 0.05 0.02 -0.06 -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 -0.14 0.06 -0.39 0.08 0.03 -0.10 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.56 -0.20 0.66 0.04 -0.01 0.09 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -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 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.07 0.00 -0.01 0.01 0.01 0.01 0.00 0.00 -0.00 -0.02 0.04 0.02 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.18 -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 -0.01 0.81 -0.02 0.07 -0.10 -0.15 -0.08 0.26 -0.40 -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 0.00 -0.00 0.03 0.01 -0.04 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.03 0.01 -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 0.02 -0.01 0.05 -0.37 -0.14 0.46 -0.03 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.02 -0.01 0.02 0.29 -0.11 0.72 0.01 -0.00 0.00 -0.01 -0.01 -0.01 0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.03 0.01 -0.07 -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 0.03 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 0.31 -0.12 0.83 0.02 0.01 -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 -0.27 -0.10 0.31 -0.02 0.01 -0.05 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.08 0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 0.00 -0.01 -0.02 -0.01 -0.00 -0.00 0.00 0.01 -0.01 -0.00 0.00 0.00 -0.00 -0.01 0.00 -0.03 -0.02 -0.01 0.02 0.95 -0.02 0.08 -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 0.02 -0.08 0.00 -0.01 0.14 0.21 0.11 -0.05 0.07 0.03 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.06 0.03 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 0.92 -0.39 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 17 9 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 298.150 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 17 9 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 34.96885 18.99840 15.99491 14.00307 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 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 314.06222 0.99984 -0.01513 -0.00958 0.01518 0.99987 0.00528 0.0095 -0.00542 0.99994 asymmetric 1 0.01690 0.01058 0.00783 0.35209 0.22038 0.16309 662524.1 46.78 56.48 73.17 91.39 117.37 122.72 208.42 240.91 257.78 316.58 334.79 370.47 403.87 462.38 477.17 512.60 517.79 556.76 591.97 598.54 619.72 630.21 654.36 692.13 762.50 787.04 846.38 866.09 930.79 932.16 936.24 998.93 1058.06 1072.01 1078.11 1082.26 1109.97 1185.05 1196.12 1219.79 1269.05 1306.54 1315.97 1374.07 1401.81 1404.59 1425.69 1449.77 1453.51 1458.82 1475.56 1486.16 1509.48 1534.78 1552.31 1619.73 1633.00 1645.52 1695.03 1702.45 1713.82 1727.15 1740.45 1750.79 1763.91 1782.17 1870.65 1878.96 1903.93 1915.09 1931.85 1990.43 2057.13 2088.62 2099.60 2101.77 2149.14 2202.45 2303.67 2307.61 2327.15 2340.57 2352.88 2355.13 4557.22 4570.12 4571.04 4588.61 4589.36 4589.86 4597.19 4604.88 4609.49 4620.54 4622.67 5461.01 0.252342 0.270156 0.271100 0.205407 -1399.862687 -1399.844873 -1399.843928 -1399.909621 169.525 70.015 138.262 0.000 0.000 0.000 0.889 2.981 43.129 0.889 2.981 34.495 167.748 64.054 60.638 1 0.594 1.983 5.670 2 0.594 1.981 5.296 3 0.595 1.977 4.784 4 0.597 1.972 4.345 5 0.600 1.962 3.853 6 0.601 1.959 3.765 7 0.616 1.908 2.739 8 0.624 1.883 2.464 9 0.629 1.868 2.337 10 0.647 1.811 1.959 11 0.653 1.791 1.858 12 0.667 1.750 1.679 13 0.680 1.709 1.529 14 0.707 1.633 1.303 15 0.714 1.612 1.252 16 0.732 1.562 1.138 17 0.734 1.555 1.123 18 0.755 1.498 1.012 19 0.775 1.445 0.922 20 0.779 1.435 0.906 21 0.792 1.403 0.856 22 0.798 1.387 0.833 23 0.813 1.350 0.781 24 0.837 1.292 0.707 25 0.885 1.184 0.587 26 0.902 1.146 0.550 27 0.945 1.057 0.470 28 0.960 1.028 0.446 0.330545e-94 -94.480769 -217.550011 0.387643e+22 21.588432 49.709201 0.229676e+07 6.361116 14.647011 0.100000e+01 0.000000 0.000000 0.218765e+09 8.339977 19.203508 0.771504e+07 6.887338 15.858682 anol ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1400.1150286 5.29E-9 6.46E-6 0.2523421 0.270156 -1399.8448726 -1399.8439284 -1399.9096212 -6.8038417,4.5053214,2.2985203,-1.3351454,7.1082716,-0.354645 C01 [X(C17H12Cl1F1N2O1)] 0.8120342 2.2718741 -1.0361516 -0.4147678 -0.1361228 0.4513018 -0.1619386 -0.2607532 0.2165838 0.439964 0.215526 -0.6169215 -1.5414961 0.4415633 0.5213068 0.4643189 -0.3685671 -0.2378539 0.5585056 -0.2407494 -0.4952955 -0.8037624 0.1669258 -0.164688 0.0895759 -0.8459447 -0.2317894 -0.104601 -0.1238348 -1.1109804 -0.5726914 -0.1576828 -0.1350822 -0.3064797 -0.753608 0.052857 -0.0362554 0.1757916 -0.5812686 -0.5859978 -0.2864485 -0.0455677 -0.1739711 -0.7489624 0.154019 -0.1549568 0.0116529 -0.5915569 0.7635031 -0.194382 0.0773337 -0.1141932 1.0683836 0.1031909 0.0231072 0.1723171 0.9984401 -0.0056194 -0.0942482 -0.0068687 -0.2403633 -0.2143939 0.0215941 -0.1433189 -0.0390998 -0.2036449 -0.3393314 0.0129245 0.0790859 -0.0219862 -0.1141463 0.0344183 0.1908219 -0.1446986 -0.2503633 -0.025589 0.2272501 -0.3324098 0.2460007 -0.0489767 0.1237785 -0.2687906 0.2976439 -0.5544552 0.0715424 0.0068203 0.0255325 0.0350877 -0.1394118 0.0621583 0.0776046 0.1086158 0.0019428 -0.0142676 -0.0132518 -0.0102274 -0.0050702 -0.0971107 0.0851677 0.0472126 0.1011002 0.0057485 0.5330741 0.1209234 -0.5472646 0.2868018 0.1931191 -0.4254064 -0.7129198 -0.3251974 0.8247809 -0.0550295 0.0083217 -0.0250363 -0.0001099 -0.1183092 -0.0381933 -0.0414581 -0.0348657 -0.0533203 0.3244506 0.0199735 0.3229154 0.2337813 0.3311266 0.0506608 0.1055015 -0.256663 0.4072311 0.2316511 0.160891 0.0645505 0.0373459 0.3847809 -0.2868525 0.2564016 -0.0918954 0.5017852 -0.1485627 -0.0079488 0.0225743 0.140019 -0.1780139 -0.0219903 0.2165362 -0.0424002 -0.1787468 -0.2843523 0.0811309 0.1033479 -0.0200783 -0.1347297 0.052846 -0.0975047 0.0598926 -0.0604721 -0.1014068 -0.0477596 0.0229004 -0.0978903 -0.1922234 0.1294355 0.0741812 0.0884709 -0.2787023 -0.0839149 0.0069027 -0.0605642 0.0390097 -0.1016241 -0.0888226 -0.0846255 -0.058203 -0.0297298 1.5928842 -0.4523976 -0.494691 -0.4648366 0.3389054 0.3199357 -0.5446771 0.3136496 0.561552 0.0165292 -0.0241565 -0.1020942 -0.0861508 -0.0189801 -0.0685023 -0.0457495 -0.1086545 -0.0025661 0.4162679 0.2365048 0.1740633 0.2379422 0.5674913 -0.1263195 0.1399221 -0.1099884 0.5111281 0.1540462 -0.0079531 -0.0077145 -0.0160154 0.109974 -0.0846224 -0.012956 -0.0905592 0.0273754 -0.0135354 -0.0179851 -0.0792987 -0.0338318 0.143534 -0.0250176 -0.0825756 -0.0407697 0.118323 0.0108111 0.0477459 0.0478028 -0.000723 0.1586216 -0.0038972 0.0867331 -0.0284967 0.1111093 0.4180427 -0.1367402 0.0542239 -0.0784864 0.3300104 0.1038729 0.0468501 0.0213359 0.3860721 0.1078778 0.0336209 -0.0061574 -0.0114824 0.0517733 0.0740338 0.0299357 0.1212336 0.0271909 0.0532824 -0.0228254 -0.0538591 -0.0043385 0.12754 -0.0135152 -0.0813919 -0.0335174 0.0546357 -0.0234217 -0.0081262 -0.0476759 -0.0088766 0.1842981 -0.0429619 -0.0595753 -0.0459138 0.116705 0.1092863 0.0133861 0.0065859 0.018573 0.1396141 -0.1000491 0.0289208 -0.1002973 0.0357163 0.0149926 0.0720675 0.0555901 0.0544873 0.1236982 0.0103445 0.0683975 0.007919 0.1193058 0.0662573 -0.0239256 0.1052861 -0.0122026 0.0951016 0.0839395 0.0950574 0.0991418 0.019638 0.0918435 0.0758026 -0.0100511 0.0732973 0.0082694 0.1036913 -0.0097938 0.1060548 0.0832168 0.0374038 -0.1008006 -0.0051502 -0.0972159 -0.0204867 0.0132658 -0.0045029 0.0154585 0.0961269 331.2303929|-2.0113997|288.5186297|-15.2209835|-23.4433048|290.8000084 0.000000323 0.000010075 0.000004398 0.000004223 -0.000012269 -0.000007871 0.000013222 0.000002041 0.000000628 -0.000003519 -0.000001882 0.000017602 -0.000000380 0.000006733 0.000004312 0.000006064 0.000002352 -0.000007402 -0.000011464 -0.000004369 -0.000006262 -0.000004526 -0.000000925 0.000002705 -0.000001227 -0.000000396 0.000010069 0.000002358 -0.000002501 -0.000006150 -0.000005114 0.000000458 0.000006568 0.000011017 0.000006285 -0.000010739 -0.000000854 -0.000001621 -0.000004096 0.000018195 0.000003759 0.000002944 -0.000001567 0.000007171 0.000002883 -0.000000357 -0.000003097 0.000000255 -0.000000306 -0.000009120 -0.000001320 -0.000000229 -0.000000967 0.000001311 0.000000644 -0.000001958 -0.000004015 -0.000019897 -0.000005200 -0.000000812 0.000006567 -0.000001042 -0.000005312 -0.000010272 0.000014246 0.000012719 0.000004532 0.000000972 -0.000005936 -0.000006777 -0.000002817 0.000002012 0.000000045 -0.000003805 -0.000004578 0.000003569 0.000003455 -0.000006202 -0.000007289 0.000001203 0.000007558 0.000000926 0.000004987 0.000004772 0.000001207 -0.000005438 -0.000007602 -0.000006248 -0.000008609 0.000001114 0.000006206 0.000005325 -0.000002358 0.000000012 -0.000005392 -0.000007611 0.000003367 -0.000001849 -0.000006975 -0.000002450 0.000004195 0.000013393 302.6461031999998 AuxInfo=1/0/N:19,21,13,18,10,11,16,17,14,15,22,7,9,20,8,12,6,1,2,4,5,3/E:(5,6)(7,8)(9,10)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.2,21.2/rA:34ClFON2N2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s3;s6;s6;s6;s7;s7;s1s8;s8;s4s9;s5s9;s10;s11;s12;s13;s2s16s17;s18s19;s4s5;s10;s11;s13;s3;s14;s15;s16;s17;s18;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 17-Nov-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 96 C1[X(C17H12ClFN2O)] 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 0 302.6461031999998 AuxInfo=1/0/N:19,21,13,18,10,11,16,17,14,15,22,7,9,20,8,12,6,1,2,4,5,3/E:(5,6)(7,8)(9,10)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.2,21.2/rA:34ClFON2N2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s3;s6;s6;s6;s7;s7;s1s8;s8;s4s9;s5s9;s10;s11;s12;s13;s2s16s17;s18s19;s4s5;s10;s11;s13;s3;s14;s15;s16;s17;s18;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/nuarimol/octanol/CONF17/opt-b #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 nuarimol CONF17 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 19 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 6.7500000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 586 A 564 A 564 905 586 81 81 1880.6724429948 34 34 34 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 -0.0411553824 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 8.851857 0.000000 3.133315 6.319528 0.000000 4.194612 7.728257 4.710753 0.000000 4.545639 7.538263 4.061556 2.380335 0.000000 3.183663 5.683246 1.435100 3.809683 3.787935 0.000000 4.723044 4.136665 2.443215 4.514208 4.410476 1.546608 0.000000 2.787240 6.425734 2.418392 4.289876 4.914643 1.543316 2.567436 0.000000 3.153657 6.318596 2.368619 2.394188 2.394006 1.531113 2.480443 2.554849 0.000000 5.603022 3.630179 2.769608 5.790999 5.283243 2.555853 1.395661 3.538605 3.631212 0.000000 5.528643 3.626301 3.741052 4.330843 4.672873 2.564333 1.400821 3.264279 2.959001 2.404994 0.000000 1.769028 7.832267 3.030822 4.463982 5.232506 2.586428 3.897163 1.407847 3.148345 4.826757 4.585564 0.000000 4.052285 5.998022 3.495038 5.225732 6.070427 2.564091 2.865891 1.400705 3.679344 3.676145 3.244687 2.388377 0.000000 3.403335 6.913559 3.634846 1.338657 2.721378 2.573405 3.377372 2.969907 1.391644 4.702185 3.352186 3.316653 3.911747 0.000000 3.831104 6.698021 2.754490 2.722853 1.337070 2.543821 3.237589 3.814157 1.394369 4.065019 3.777599 4.293318 4.978243 2.361037 0.000000 6.963656 2.364246 4.157827 6.712848 6.223691 3.848044 2.430234 4.735148 4.773343 1.395695 2.787342 6.088117 4.591175 5.711559 5.130255 0.000000 6.899920 2.365052 4.863079 5.489920 5.710188 3.851433 2.432391 4.528195 4.278173 2.790302 1.391363 5.892909 4.246196 4.651294 4.903376 2.426459 0.000000 2.685818 8.689571 4.322373 5.467638 6.525910 3.872388 5.010568 2.448013 4.466658 5.893052 5.559963 1.392088 2.770242 4.398634 5.655819 7.066476 6.784018 0.000000 4.538335 7.070430 4.661327 6.112856 7.221529 3.858465 4.253948 2.445297 4.860072 4.988019 4.513125 2.772106 1.392656 4.869260 6.196760 5.817728 5.407660 2.403606 0.000000 7.489117 1.364354 4.994965 6.555379 6.381501 4.318893 2.772312 5.105087 5.000651 2.385402 2.383145 6.506680 4.799398 5.658361 5.453961 1.381999 1.385385 7.422881 5.973665 0.000000 3.999691 8.357456 5.001070 6.217366 7.419029 4.374396 5.156919 2.831672 5.181875 5.963191 5.532166 2.410466 2.408791 5.073294 6.483473 6.954095 6.579960 1.391885 1.390280 7.196832 0.000000 4.644681 7.963495 4.808580 1.333268 1.335479 4.210883 4.869117 5.034615 2.680673 5.968063 4.842031 5.236688 6.103265 2.271326 2.272617 6.874208 5.913678 6.383312 7.118912 6.822483 7.240976 0.000000 5.431255 4.496689 2.396084 6.259156 5.508444 2.755821 2.154266 3.710072 3.935327 1.081622 3.392005 4.822361 4.013020 5.159250 4.225871 2.136554 3.871771 5.898193 5.251759 3.361023 6.082908 6.336903 0.000000 5.293407 4.491453 4.131633 3.582174 4.428109 2.771628 2.162150 3.223596 2.759674 3.393793 1.082942 4.376458 3.269640 2.687215 3.731254 3.870117 2.130269 5.280433 4.404138 3.358883 5.293444 4.302759 4.299599 0.000000 4.928959 4.979317 3.738704 5.540292 6.250184 2.750519 2.426868 2.146499 3.920953 3.080818 2.616469 3.374923 1.081088 4.250153 5.135111 3.750442 3.372111 3.851138 2.133354 3.843634 3.379239 6.350983 3.614673 2.874719 0.000000 3.390431 6.436278 0.965641 5.526341 5.022894 1.968542 2.776757 2.444206 3.203176 2.835271 4.127595 3.019559 3.288433 4.365216 3.717128 4.190293 5.158651 4.126336 4.326871 5.149759 4.677813 5.726509 2.260853 4.603605 3.554513 0.000000 3.492077 6.988572 4.044486 2.064772 3.805893 2.814932 3.556843 2.659571 2.161531 4.937644 3.376106 2.961944 3.336379 1.085323 3.365171 5.901946 4.659388 3.791513 4.096644 5.755476 4.289816 3.244086 5.456051 2.562723 3.763338 4.595708 0.000000 4.223469 6.584665 2.469188 3.806130 2.066754 2.758121 3.301451 4.177178 2.159491 3.759833 4.102763 4.719460 5.320692 3.361469 1.083851 4.822914 5.097332 6.111245 6.590450 5.373388 6.928252 3.247055 3.709614 4.322487 5.402234 3.399352 4.292870 0.000000 7.737060 2.598125 4.785315 7.715595 7.039478 4.722311 3.417487 5.596269 5.702000 2.167384 3.870436 6.904400 5.429967 6.722722 5.939032 1.083240 3.401072 7.856734 6.589129 2.142558 7.722694 7.794143 2.478863 4.953101 4.597825 4.702587 6.943083 5.480691 0.000000 7.636537 2.597929 5.842859 5.763070 6.226405 4.727987 3.420700 5.285436 4.961588 3.873346 2.164702 6.598971 4.908794 5.081081 5.592614 3.400431 1.083182 7.404126 5.939597 2.145470 7.119846 6.252829 4.954712 2.471849 4.046531 6.172460 5.005349 5.904800 4.282688 0.000000 2.774475 9.750713 5.026488 5.913739 6.987484 4.730032 5.983536 3.420410 5.149854 6.862980 6.557152 2.144270 3.853042 5.001637 6.230633 8.080950 7.815821 1.082896 3.389666 8.470008 2.153902 6.792241 6.793791 6.223272 4.933983 4.850356 4.446023 6.698872 8.854850 8.424332 0.000000 5.622050 7.035168 5.541084 6.951984 8.118671 4.709871 4.825194 3.417433 5.751520 5.432051 4.915697 3.855830 2.146081 5.728530 7.090629 6.046384 5.578199 3.390895 1.083836 6.087767 2.153396 7.992846 5.768523 4.855571 2.446205 5.152785 4.906751 7.466458 6.759626 6.005566 4.293682 0.000000 4.830482 9.226741 6.048693 7.112834 8.429239 5.458333 6.206857 3.915605 6.233058 6.976719 6.520867 3.390433 3.397294 6.034933 7.534296 7.912737 7.505157 2.145718 2.157182 8.122351 1.083975 8.183815 7.084419 6.247631 4.279711 5.676618 5.191561 7.994548 8.649935 7.982165 2.477138 2.496209 0.000000 5.509375 8.777046 5.855996 2.065035 2.066483 5.295876 5.908236 6.086883 3.765752 6.985070 5.787003 6.212097 7.137010 3.248180 3.248574 7.826801 6.769246 7.296721 8.106734 7.705156 8.177280 1.085080 7.364197 5.198345 7.384568 6.781920 4.120837 4.123982 8.733706 7.004808 7.625430 8.969157 9.079625 0.000000 C17H12ClFN2O 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 0 302.6461031999998 AuxInfo=1/0/N:19,21,13,18,10,11,16,17,14,15,22,7,9,20,8,12,6,1,2,4,5,3/E:(5,6)(7,8)(9,10)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.2,21.2/rA:34ClFON2N2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s3;s6;s6;s6;s7;s7;s1s8;s8;s4s9;s5s9;s10;s11;s12;s13;s2s16s17;s18s19;s4s5;s10;s11;s13;s3;s14;s15;s16;s17;s18;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3520877 0.2203823 0.1630918 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= 564 RedAO= T EigKep= 1.06D-06 NBF= 564 NBsUse= 560 1.00D-06 EigRej= 9.61D-07 NBFU= 560 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= 583 582 583 583 583 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -1400.11502864569 -1400.11502865 1 1.395146330457e+03 -7.046600044747e+03 2.370709571657e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3680501760 LenX= 3679799323 LenY= 3679455341 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. PT827.500S Wed Nov 17 14:21:50 2021 GINC-BRAOJOS PAULAPLA 17-Nov-2021 0 Wavefunction nuarimolCONF17 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1400.1150286 RMSD=4.650e-09 Dipole=0.8120341,2.2718742,-1.0361524 Quadrupole=-6.8038399,4.5053218,2.2985182,-1.3351478,7.1082701,-0.3546442 PG=C01 [X(C17H12Cl1F1N2O1)] 0 -2.7248625668 1.3990919811 1.4766085651 0 4.9951749899 -1.6078353958 -1.6402461915 0 0.267105079 0.587701398 1.9320649142 0 -2.5910095412 -2.3631893584 -0.3732801321 0 -1.6160976396 -3.0034986411 1.7017006292 0 0.0760192268 0.1897196636 0.5665585489 0 1.4130608026 -0.3067988901 -0.031593709 0 -0.5097239552 1.384642206 -0.2150354935 0 -0.8795511722 -1.0059225386 0.6069619405 0 2.6210088237 -0.040666798 0.6148628313 0 1.4387736771 -1.0289345251 -1.2316595935 0 -1.7325259817 1.9878015885 0.1356578161 0 0.1918842457 1.9662353206 -1.278741285 0 -1.7985818802 -1.2846094001 -0.4002075164 0 -0.8277754216 -1.9245680612 1.6546610894 0 3.8348699432 -0.4751659855 0.080339017 0 2.638625709 -1.467316435 -1.7830830927 0 -2.2336113862 3.0898399887 -0.5516072957 0 -0.294710821 3.0716939009 -1.9720505276 0 3.8141269067 -1.177798698 -1.1095336652 0 -1.5142808145 3.6336573472 -1.6118759057 0 -2.4608513048 -3.1692671478 0.6807122367 0 2.6311080665 0.5009972453 1.5510275729 0 0.5194743954 -1.2512903796 -1.7591152142 0 1.1446014156 1.5484513133 -1.572912615 0 0.6322064412 1.4815836562 1.9438389675 0 -1.9127108643 -0.6224745853 -1.2525448766 0 -0.1384654981 -1.7856431632 2.4794548104 0 4.7753687961 -0.2752248275 0.5792324924 0 2.6654145744 -2.0243253887 -2.7116872785 0 -3.1816230356 3.5197559202 -0.2530927887 0 0.2826938917 3.4877900055 -2.7894658518 0 -1.9091791348 4.4921592989 -2.1429427868 0 -3.1022500104 -4.0439207756 0.7121429547 Gaussian 16 17-Nov-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 96 C1[X(C17H12ClFN2O)] 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 0 302.6461031999998 AuxInfo=1/0/N:19,21,13,18,10,11,16,17,14,15,22,7,9,20,8,12,6,1,2,4,5,3/E:(5,6)(7,8)(9,10)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.2,21.2/rA:34ClFON2N2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s3;s6;s6;s6;s7;s7;s1s8;s8;s4s9;s5s9;s10;s11;s12;s13;s2s16s17;s18s19;s4s5;s10;s11;s13;s3;s14;s15;s16;s17;s18;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/nuarimol/octanol/CONF17/opt-b #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 nuarimol CONF17 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 19 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 6.7500000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 586 A 564 A 564 905 586 81 81 1880.6724429948 34 34 34 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 -0.0411553824 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 8.851857 0.000000 3.133315 6.319528 0.000000 4.194612 7.728257 4.710753 0.000000 4.545639 7.538263 4.061556 2.380335 0.000000 3.183663 5.683246 1.435100 3.809683 3.787935 0.000000 4.723044 4.136665 2.443215 4.514208 4.410476 1.546608 0.000000 2.787240 6.425734 2.418392 4.289876 4.914643 1.543316 2.567436 0.000000 3.153657 6.318596 2.368619 2.394188 2.394006 1.531113 2.480443 2.554849 0.000000 5.603022 3.630179 2.769608 5.790999 5.283243 2.555853 1.395661 3.538605 3.631212 0.000000 5.528643 3.626301 3.741052 4.330843 4.672873 2.564333 1.400821 3.264279 2.959001 2.404994 0.000000 1.769028 7.832267 3.030822 4.463982 5.232506 2.586428 3.897163 1.407847 3.148345 4.826757 4.585564 0.000000 4.052285 5.998022 3.495038 5.225732 6.070427 2.564091 2.865891 1.400705 3.679344 3.676145 3.244687 2.388377 0.000000 3.403335 6.913559 3.634846 1.338657 2.721378 2.573405 3.377372 2.969907 1.391644 4.702185 3.352186 3.316653 3.911747 0.000000 3.831104 6.698021 2.754490 2.722853 1.337070 2.543821 3.237589 3.814157 1.394369 4.065019 3.777599 4.293318 4.978243 2.361037 0.000000 6.963656 2.364246 4.157827 6.712848 6.223691 3.848044 2.430234 4.735148 4.773343 1.395695 2.787342 6.088117 4.591175 5.711559 5.130255 0.000000 6.899920 2.365052 4.863079 5.489920 5.710188 3.851433 2.432391 4.528195 4.278173 2.790302 1.391363 5.892909 4.246196 4.651294 4.903376 2.426459 0.000000 2.685818 8.689571 4.322373 5.467638 6.525910 3.872388 5.010568 2.448013 4.466658 5.893052 5.559963 1.392088 2.770242 4.398634 5.655819 7.066476 6.784018 0.000000 4.538335 7.070430 4.661327 6.112856 7.221529 3.858465 4.253948 2.445297 4.860072 4.988019 4.513125 2.772106 1.392656 4.869260 6.196760 5.817728 5.407660 2.403606 0.000000 7.489117 1.364354 4.994965 6.555379 6.381501 4.318893 2.772312 5.105087 5.000651 2.385402 2.383145 6.506680 4.799398 5.658361 5.453961 1.381999 1.385385 7.422881 5.973665 0.000000 3.999691 8.357456 5.001070 6.217366 7.419029 4.374396 5.156919 2.831672 5.181875 5.963191 5.532166 2.410466 2.408791 5.073294 6.483473 6.954095 6.579960 1.391885 1.390280 7.196832 0.000000 4.644681 7.963495 4.808580 1.333268 1.335479 4.210883 4.869117 5.034615 2.680673 5.968063 4.842031 5.236688 6.103265 2.271326 2.272617 6.874208 5.913678 6.383312 7.118912 6.822483 7.240976 0.000000 5.431255 4.496689 2.396084 6.259156 5.508444 2.755821 2.154266 3.710072 3.935327 1.081622 3.392005 4.822361 4.013020 5.159250 4.225871 2.136554 3.871771 5.898193 5.251759 3.361023 6.082908 6.336903 0.000000 5.293407 4.491453 4.131633 3.582174 4.428109 2.771628 2.162150 3.223596 2.759674 3.393793 1.082942 4.376458 3.269640 2.687215 3.731254 3.870117 2.130269 5.280433 4.404138 3.358883 5.293444 4.302759 4.299599 0.000000 4.928959 4.979317 3.738704 5.540292 6.250184 2.750519 2.426868 2.146499 3.920953 3.080818 2.616469 3.374923 1.081088 4.250153 5.135111 3.750442 3.372111 3.851138 2.133354 3.843634 3.379239 6.350983 3.614673 2.874719 0.000000 3.390431 6.436278 0.965641 5.526341 5.022894 1.968542 2.776757 2.444206 3.203176 2.835271 4.127595 3.019559 3.288433 4.365216 3.717128 4.190293 5.158651 4.126336 4.326871 5.149759 4.677813 5.726509 2.260853 4.603605 3.554513 0.000000 3.492077 6.988572 4.044486 2.064772 3.805893 2.814932 3.556843 2.659571 2.161531 4.937644 3.376106 2.961944 3.336379 1.085323 3.365171 5.901946 4.659388 3.791513 4.096644 5.755476 4.289816 3.244086 5.456051 2.562723 3.763338 4.595708 0.000000 4.223469 6.584665 2.469188 3.806130 2.066754 2.758121 3.301451 4.177178 2.159491 3.759833 4.102763 4.719460 5.320692 3.361469 1.083851 4.822914 5.097332 6.111245 6.590450 5.373388 6.928252 3.247055 3.709614 4.322487 5.402234 3.399352 4.292870 0.000000 7.737060 2.598125 4.785315 7.715595 7.039478 4.722311 3.417487 5.596269 5.702000 2.167384 3.870436 6.904400 5.429967 6.722722 5.939032 1.083240 3.401072 7.856734 6.589129 2.142558 7.722694 7.794143 2.478863 4.953101 4.597825 4.702587 6.943083 5.480691 0.000000 7.636537 2.597929 5.842859 5.763070 6.226405 4.727987 3.420700 5.285436 4.961588 3.873346 2.164702 6.598971 4.908794 5.081081 5.592614 3.400431 1.083182 7.404126 5.939597 2.145470 7.119846 6.252829 4.954712 2.471849 4.046531 6.172460 5.005349 5.904800 4.282688 0.000000 2.774475 9.750713 5.026488 5.913739 6.987484 4.730032 5.983536 3.420410 5.149854 6.862980 6.557152 2.144270 3.853042 5.001637 6.230633 8.080950 7.815821 1.082896 3.389666 8.470008 2.153902 6.792241 6.793791 6.223272 4.933983 4.850356 4.446023 6.698872 8.854850 8.424332 0.000000 5.622050 7.035168 5.541084 6.951984 8.118671 4.709871 4.825194 3.417433 5.751520 5.432051 4.915697 3.855830 2.146081 5.728530 7.090629 6.046384 5.578199 3.390895 1.083836 6.087767 2.153396 7.992846 5.768523 4.855571 2.446205 5.152785 4.906751 7.466458 6.759626 6.005566 4.293682 0.000000 4.830482 9.226741 6.048693 7.112834 8.429239 5.458333 6.206857 3.915605 6.233058 6.976719 6.520867 3.390433 3.397294 6.034933 7.534296 7.912737 7.505157 2.145718 2.157182 8.122351 1.083975 8.183815 7.084419 6.247631 4.279711 5.676618 5.191561 7.994548 8.649935 7.982165 2.477138 2.496209 0.000000 5.509375 8.777046 5.855996 2.065035 2.066483 5.295876 5.908236 6.086883 3.765752 6.985070 5.787003 6.212097 7.137010 3.248180 3.248574 7.826801 6.769246 7.296721 8.106734 7.705156 8.177280 1.085080 7.364197 5.198345 7.384568 6.781920 4.120837 4.123982 8.733706 7.004808 7.625430 8.969157 9.079625 0.000000 C17H12ClFN2O 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 0 302.6461031999998 AuxInfo=1/0/N:19,21,13,18,10,11,16,17,14,15,22,7,9,20,8,12,6,1,2,4,5,3/E:(5,6)(7,8)(9,10)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.2,21.2/rA:34ClFON2N2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s3;s6;s6;s6;s7;s7;s1s8;s8;s4s9;s5s9;s10;s11;s12;s13;s2s16s17;s18s19;s4s5;s10;s11;s13;s3;s14;s15;s16;s17;s18;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3520877 0.2203823 0.1630918 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= 564 RedAO= T EigKep= 1.06D-06 NBF= 564 NBsUse= 560 1.00D-06 EigRej= 9.61D-07 NBFU= 560 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= 583 582 583 583 583 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -1400.11502864568 -1400.11502865 1 1.395146330457e+03 -7.046600044747e+03 2.370709571657e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3680501760 LenX= 3679799323 LenY= 3679455341 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.3843 282.79 0.0053 0.000 78 82 -0.14321 79 82 0.67651 -1399.95390777 2 Singlet-A 4.7215 262.60 0.0022 0.000 78 83 -0.13235 79 83 0.62989 79 87 -0.10526 81 82 0.20393 3 Singlet-A 4.7582 260.57 0.0141 0.000 79 83 -0.19395 81 82 0.66393 4 Singlet-A 4.8916 253.46 0.0059 0.000 80 82 0.68852 5 Singlet-A 5.0414 245.93 0.0479 0.000 77 87 0.11335 78 82 0.18011 78 83 0.10810 78 87 0.11981 80 84 0.10038 81 83 0.48891 81 84 -0.27433 81 85 0.20383 6 Singlet-A 5.0698 244.55 0.0329 0.000 77 84 0.16392 78 82 0.14596 78 84 -0.24737 80 83 -0.13986 80 84 0.11701 80 85 0.38798 81 83 -0.32378 81 85 0.17609 7 Singlet-A 5.1525 240.63 0.0119 0.000 77 82 -0.11307 77 83 -0.10788 78 84 -0.14880 80 83 0.11559 80 85 0.22693 81 83 0.33613 81 84 0.45026 81 86 -0.14653 8 Singlet-A 5.2196 237.54 0.0060 0.000 77 82 -0.12267 78 82 0.59956 79 82 0.14320 80 83 0.22065 80 85 -0.11039 9 Singlet-A 5.2304 237.04 0.0095 0.000 78 82 -0.14944 80 83 0.61136 80 84 0.10500 80 85 0.12562 81 84 -0.23425 10 Singlet-A 5.2787 234.88 0.0206 0.000 77 82 0.21336 80 83 0.13259 80 85 -0.15653 81 83 -0.10966 81 84 0.25542 81 85 0.55440 PT34558.500S Wed Nov 17 14:58:04 2021 GINC-BRAOJOS PAULAPLA 17-Nov-2021 0 Electronic spectrum nuarimol CONF17 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1400.1150286 RMSD=4.374e-09 PG=C01 [X(C17H12Cl1F1N2O1)] 0 -2.7248625668 1.3990919811 1.4766085651 0 4.9951749899 -1.6078353958 -1.6402461915 0 0.267105079 0.587701398 1.9320649142 0 -2.5910095412 -2.3631893584 -0.3732801321 0 -1.6160976396 -3.0034986411 1.7017006292 0 0.0760192268 0.1897196636 0.5665585489 0 1.4130608026 -0.3067988901 -0.031593709 0 -0.5097239552 1.384642206 -0.2150354935 0 -0.8795511722 -1.0059225386 0.6069619405 0 2.6210088237 -0.040666798 0.6148628313 0 1.4387736771 -1.0289345251 -1.2316595935 0 -1.7325259817 1.9878015885 0.1356578161 0 0.1918842457 1.9662353206 -1.278741285 0 -1.7985818802 -1.2846094001 -0.4002075164 0 -0.8277754216 -1.9245680612 1.6546610894 0 3.8348699432 -0.4751659855 0.080339017 0 2.638625709 -1.467316435 -1.7830830927 0 -2.2336113862 3.0898399887 -0.5516072957 0 -0.294710821 3.0716939009 -1.9720505276 0 3.8141269067 -1.177798698 -1.1095336652 0 -1.5142808145 3.6336573472 -1.6118759057 0 -2.4608513048 -3.1692671478 0.6807122367 0 2.6311080665 0.5009972453 1.5510275729 0 0.5194743954 -1.2512903796 -1.7591152142 0 1.1446014156 1.5484513133 -1.572912615 0 0.6322064412 1.4815836562 1.9438389675 0 -1.9127108643 -0.6224745853 -1.2525448766 0 -0.1384654981 -1.7856431632 2.4794548104 0 4.7753687961 -0.2752248275 0.5792324924 0 2.6654145744 -2.0243253887 -2.7116872785 0 -3.1816230356 3.5197559202 -0.2530927887 0 0.2826938917 3.4877900055 -2.7894658518 0 -1.9091791348 4.4921592989 -2.1429427868 0 -3.1022500104 -4.0439207756 0.7121429547 Gaussian 16 17-Nov-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 96 C1[X(C17H12ClFN2O)] 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 0 302.6461031999998 AuxInfo=1/0/N:19,21,13,18,10,11,16,17,14,15,22,7,9,20,8,12,6,1,2,4,5,3/E:(5,6)(7,8)(9,10)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.2,21.2/rA:34ClFON2N2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s3;s6;s6;s6;s7;s7;s1s8;s8;s4s9;s5s9;s10;s11;s12;s13;s2s16s17;s18s19;s4s5;s10;s11;s13;s3;s14;s15;s16;s17;s18;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/nuarimol/octanol/CONF17/opt-b #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 nuarimol CONF17 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 19 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 6.7500000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1106 A 974 A 974 1425 1106 81 81 1880.6724429948 34 34 34 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 -0.0411553824 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 8.851857 0.000000 3.133315 6.319528 0.000000 4.194612 7.728257 4.710753 0.000000 4.545639 7.538263 4.061556 2.380335 0.000000 3.183663 5.683246 1.435100 3.809683 3.787935 0.000000 4.723044 4.136665 2.443215 4.514208 4.410476 1.546608 0.000000 2.787240 6.425734 2.418392 4.289876 4.914643 1.543316 2.567436 0.000000 3.153657 6.318596 2.368619 2.394188 2.394006 1.531113 2.480443 2.554849 0.000000 5.603022 3.630179 2.769608 5.790999 5.283243 2.555853 1.395661 3.538605 3.631212 0.000000 5.528643 3.626301 3.741052 4.330843 4.672873 2.564333 1.400821 3.264279 2.959001 2.404994 0.000000 1.769028 7.832267 3.030822 4.463982 5.232506 2.586428 3.897163 1.407847 3.148345 4.826757 4.585564 0.000000 4.052285 5.998022 3.495038 5.225732 6.070427 2.564091 2.865891 1.400705 3.679344 3.676145 3.244687 2.388377 0.000000 3.403335 6.913559 3.634846 1.338657 2.721378 2.573405 3.377372 2.969907 1.391644 4.702185 3.352186 3.316653 3.911747 0.000000 3.831104 6.698021 2.754490 2.722853 1.337070 2.543821 3.237589 3.814157 1.394369 4.065019 3.777599 4.293318 4.978243 2.361037 0.000000 6.963656 2.364246 4.157827 6.712848 6.223691 3.848044 2.430234 4.735148 4.773343 1.395695 2.787342 6.088117 4.591175 5.711559 5.130255 0.000000 6.899920 2.365052 4.863079 5.489920 5.710188 3.851433 2.432391 4.528195 4.278173 2.790302 1.391363 5.892909 4.246196 4.651294 4.903376 2.426459 0.000000 2.685818 8.689571 4.322373 5.467638 6.525910 3.872388 5.010568 2.448013 4.466658 5.893052 5.559963 1.392088 2.770242 4.398634 5.655819 7.066476 6.784018 0.000000 4.538335 7.070430 4.661327 6.112856 7.221529 3.858465 4.253948 2.445297 4.860072 4.988019 4.513125 2.772106 1.392656 4.869260 6.196760 5.817728 5.407660 2.403606 0.000000 7.489117 1.364354 4.994965 6.555379 6.381501 4.318893 2.772312 5.105087 5.000651 2.385402 2.383145 6.506680 4.799398 5.658361 5.453961 1.381999 1.385385 7.422881 5.973665 0.000000 3.999691 8.357456 5.001070 6.217366 7.419029 4.374396 5.156919 2.831672 5.181875 5.963191 5.532166 2.410466 2.408791 5.073294 6.483473 6.954095 6.579960 1.391885 1.390280 7.196832 0.000000 4.644681 7.963495 4.808580 1.333268 1.335479 4.210883 4.869117 5.034615 2.680673 5.968063 4.842031 5.236688 6.103265 2.271326 2.272617 6.874208 5.913678 6.383312 7.118912 6.822483 7.240976 0.000000 5.431255 4.496689 2.396084 6.259156 5.508444 2.755821 2.154266 3.710072 3.935327 1.081622 3.392005 4.822361 4.013020 5.159250 4.225871 2.136554 3.871771 5.898193 5.251759 3.361023 6.082908 6.336903 0.000000 5.293407 4.491453 4.131633 3.582174 4.428109 2.771628 2.162150 3.223596 2.759674 3.393793 1.082942 4.376458 3.269640 2.687215 3.731254 3.870117 2.130269 5.280433 4.404138 3.358883 5.293444 4.302759 4.299599 0.000000 4.928959 4.979317 3.738704 5.540292 6.250184 2.750519 2.426868 2.146499 3.920953 3.080818 2.616469 3.374923 1.081088 4.250153 5.135111 3.750442 3.372111 3.851138 2.133354 3.843634 3.379239 6.350983 3.614673 2.874719 0.000000 3.390431 6.436278 0.965641 5.526341 5.022894 1.968542 2.776757 2.444206 3.203176 2.835271 4.127595 3.019559 3.288433 4.365216 3.717128 4.190293 5.158651 4.126336 4.326871 5.149759 4.677813 5.726509 2.260853 4.603605 3.554513 0.000000 3.492077 6.988572 4.044486 2.064772 3.805893 2.814932 3.556843 2.659571 2.161531 4.937644 3.376106 2.961944 3.336379 1.085323 3.365171 5.901946 4.659388 3.791513 4.096644 5.755476 4.289816 3.244086 5.456051 2.562723 3.763338 4.595708 0.000000 4.223469 6.584665 2.469188 3.806130 2.066754 2.758121 3.301451 4.177178 2.159491 3.759833 4.102763 4.719460 5.320692 3.361469 1.083851 4.822914 5.097332 6.111245 6.590450 5.373388 6.928252 3.247055 3.709614 4.322487 5.402234 3.399352 4.292870 0.000000 7.737060 2.598125 4.785315 7.715595 7.039478 4.722311 3.417487 5.596269 5.702000 2.167384 3.870436 6.904400 5.429967 6.722722 5.939032 1.083240 3.401072 7.856734 6.589129 2.142558 7.722694 7.794143 2.478863 4.953101 4.597825 4.702587 6.943083 5.480691 0.000000 7.636537 2.597929 5.842859 5.763070 6.226405 4.727987 3.420700 5.285436 4.961588 3.873346 2.164702 6.598971 4.908794 5.081081 5.592614 3.400431 1.083182 7.404126 5.939597 2.145470 7.119846 6.252829 4.954712 2.471849 4.046531 6.172460 5.005349 5.904800 4.282688 0.000000 2.774475 9.750713 5.026488 5.913739 6.987484 4.730032 5.983536 3.420410 5.149854 6.862980 6.557152 2.144270 3.853042 5.001637 6.230633 8.080950 7.815821 1.082896 3.389666 8.470008 2.153902 6.792241 6.793791 6.223272 4.933983 4.850356 4.446023 6.698872 8.854850 8.424332 0.000000 5.622050 7.035168 5.541084 6.951984 8.118671 4.709871 4.825194 3.417433 5.751520 5.432051 4.915697 3.855830 2.146081 5.728530 7.090629 6.046384 5.578199 3.390895 1.083836 6.087767 2.153396 7.992846 5.768523 4.855571 2.446205 5.152785 4.906751 7.466458 6.759626 6.005566 4.293682 0.000000 4.830482 9.226741 6.048693 7.112834 8.429239 5.458333 6.206857 3.915605 6.233058 6.976719 6.520867 3.390433 3.397294 6.034933 7.534296 7.912737 7.505157 2.145718 2.157182 8.122351 1.083975 8.183815 7.084419 6.247631 4.279711 5.676618 5.191561 7.994548 8.649935 7.982165 2.477138 2.496209 0.000000 5.509375 8.777046 5.855996 2.065035 2.066483 5.295876 5.908236 6.086883 3.765752 6.985070 5.787003 6.212097 7.137010 3.248180 3.248574 7.826801 6.769246 7.296721 8.106734 7.705156 8.177280 1.085080 7.364197 5.198345 7.384568 6.781920 4.120837 4.123982 8.733706 7.004808 7.625430 8.969157 9.079625 0.000000 C17H12ClFN2O 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 0 302.6461031999998 AuxInfo=1/0/N:19,21,13,18,10,11,16,17,14,15,22,7,9,20,8,12,6,1,2,4,5,3/E:(5,6)(7,8)(9,10)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.2,21.2/rA:34ClFON2N2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s3;s6;s6;s6;s7;s7;s1s8;s8;s4s9;s5s9;s10;s11;s12;s13;s2s16s17;s18s19;s4s5;s10;s11;s13;s3;s14;s15;s16;s17;s18;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3520877 0.2203823 0.1630918 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= 974 RedAO= T EigKep= 1.04D-06 NBF= 974 NBsUse= 968 1.00D-06 EigRej= 9.57D-07 NBFU= 968 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= 1094 1093 1094 1094 1094 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -1400.11884915412 -1400.18267358592 -0.063824431798 -1400.18263453354 0.000039052379 -1400.18301320853 -0.000378674990 -1400.18306481868 -0.000051610152 -1400.18306921100 -0.000004392323 -1400.18306967033 -0.000000459332 -1400.18306970898 -0.000000038650 -1400.18306971368 -0.000000004694 -1400.18306971395 -0.000000000268 -1400.18306971410 -0.000000000154 -1400.18306971418 -0.000000000078 -1400.18306971 12 1.394814538239e+03 -7.046736901382e+03 2.371110179443e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3680501760 LenX= 3678027715 LenY= 3676803373 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. PT40488.300S Wed Nov 17 15:40:26 2021 GINC-BRAOJOS PAULAPLA 17-Nov-2021 0 Single Point nuarimol CONF17 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1400.1830697 RMSD=5.651e-09 Dipole=0.8260152,2.2131309,-1.0031219 Quadrupole=-6.6001259,4.3195613,2.2805646,-1.3929748,6.899027,-0.3197246 PG=C01 [X(C17H12Cl1F1N2O1)] 0 -2.7248625668 1.3990919811 1.4766085651 0 4.9951749899 -1.6078353958 -1.6402461915 0 0.267105079 0.587701398 1.9320649142 0 -2.5910095412 -2.3631893584 -0.3732801321 0 -1.6160976396 -3.0034986411 1.7017006292 0 0.0760192268 0.1897196636 0.5665585489 0 1.4130608026 -0.3067988901 -0.031593709 0 -0.5097239552 1.384642206 -0.2150354935 0 -0.8795511722 -1.0059225386 0.6069619405 0 2.6210088237 -0.040666798 0.6148628313 0 1.4387736771 -1.0289345251 -1.2316595935 0 -1.7325259817 1.9878015885 0.1356578161 0 0.1918842457 1.9662353206 -1.278741285 0 -1.7985818802 -1.2846094001 -0.4002075164 0 -0.8277754216 -1.9245680612 1.6546610894 0 3.8348699432 -0.4751659855 0.080339017 0 2.638625709 -1.467316435 -1.7830830927 0 -2.2336113862 3.0898399887 -0.5516072957 0 -0.294710821 3.0716939009 -1.9720505276 0 3.8141269067 -1.177798698 -1.1095336652 0 -1.5142808145 3.6336573472 -1.6118759057 0 -2.4608513048 -3.1692671478 0.6807122367 0 2.6311080665 0.5009972453 1.5510275729 0 0.5194743954 -1.2512903796 -1.7591152142 0 1.1446014156 1.5484513133 -1.572912615 0 0.6322064412 1.4815836562 1.9438389675 0 -1.9127108643 -0.6224745853 -1.2525448766 0 -0.1384654981 -1.7856431632 2.4794548104 0 4.7753687961 -0.2752248275 0.5792324924 0 2.6654145744 -2.0243253887 -2.7116872785 0 -3.1816230356 3.5197559202 -0.2530927887 0 0.2826938917 3.4877900055 -2.7894658518 0 -1.9091791348 4.4921592989 -2.1429427868 0 -3.1022500104 -4.0439207756 0.7121429547