Gaussian 16 GINC-BELVIS19 PAULAPLA Optimization triflumizole_E CONF73 octanol EM64L-G16RevC.01 13-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 38 38 89 89 604 (5D, 7F) 6-311+G(d,p) 108 108 C1[X(C15H15ClF3N3O)] C1[X(C15H15ClF3N3O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 330.62820959999976 0 1 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2950959/Gau-4226.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2950959/" chk=/home/paulapla/almacen/ADAMA/censo_results/triflumizole_E/octanol/CONF73/op #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 triflumizole_E CONF73 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 4 5 5 6 6 6 7 7 8 8 9 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 18 19 21 21 23 22 20 20 20 10 11 9 17 19 9 12 19 23 10 24 25 13 26 27 14 15 18 28 29 16 20 21 30 22 31 23 32 33 34 35 36 22 37 38 1.7297 1.3347 1.3434 1.3365 1.3934 1.4163 1.3964 1.3822 1.3698 1.2622 1.3889 1.2946 1.3747 1.5158 1.0959 1.0938 1.5125 1.1 1.098 1.4 1.393 1.5212 1.0935 1.0929 1.3882 1.4977 1.3828 1.0822 1.3834 1.0809 1.3544 1.0744 1.0899 1.0908 1.0919 1.0776 1.385 1.0814 1.0786 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 10 9 9 17 9 19 6 6 7 5 5 5 9 9 24 5 5 5 13 13 26 7 7 14 11 11 11 18 18 28 12 12 16 12 12 21 14 14 22 6 6 23 13 13 13 33 33 34 6 6 8 2 2 2 3 3 4 15 15 22 1 1 16 8 8 17 5 6 6 6 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 11 17 19 19 12 23 7 10 10 9 24 25 24 25 25 13 26 27 26 27 27 14 15 15 18 28 29 28 29 29 16 20 20 21 30 30 22 31 31 23 32 32 33 34 35 34 35 35 8 36 36 3 4 14 4 14 14 22 37 37 16 21 21 17 38 38 114.0724 128.3364 125.1056 106.4941 123.3325 105.8611 117.0939 116.3526 126.5335 113.0106 111.9226 107.589 108.8072 108.5208 106.7426 109.0569 110.9363 109.9382 109.351 110.4646 107.0813 121.2498 119.8389 118.7175 113.5928 109.466 107.0919 110.4012 109.788 106.1879 120.4063 119.4663 120.1252 121.0272 119.3817 119.588 119.6515 120.8066 119.5419 105.3826 123.6729 130.9408 112.0649 110.8917 111.2599 107.4017 107.5094 107.4951 111.6693 121.8721 126.4581 106.6314 106.9407 112.3201 106.7529 111.5887 112.2353 119.4224 119.7786 120.7989 119.4284 119.7991 120.7718 110.5921 121.8697 127.5382 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 10 10 10 17 17 19 19 9 9 19 19 9 9 17 17 12 12 9 9 23 23 19 19 6 6 6 7 7 7 5 5 5 26 26 26 27 27 27 7 7 15 15 7 7 14 14 11 11 11 28 28 28 29 29 29 12 12 20 20 12 12 12 16 16 16 12 12 30 30 14 14 31 31 6 6 32 32 15 15 37 37 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 21 21 21 21 10 10 10 11 11 11 9 9 9 9 17 17 17 17 19 19 19 19 9 9 12 12 19 19 23 23 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 18 18 16 16 16 16 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 22 22 22 22 9 24 25 13 26 27 7 10 7 10 23 32 23 32 8 36 8 36 6 10 14 15 6 36 17 38 5 24 25 5 24 25 18 28 29 18 28 29 18 28 29 16 20 16 20 21 30 21 30 33 34 35 33 34 35 33 34 35 22 31 22 31 2 3 4 2 3 4 22 37 22 37 1 21 1 21 8 38 8 38 1 16 1 16 -71.772 51.4904 168.4485 176.3011 55.8029 -62.4476 165.7049 -12.7759 -10.9878 170.5314 -176.9336 2.4317 0.245 179.6104 177.1754 -3.0693 -0.1196 179.6357 175.5983 -6.096 100.3581 -84.7661 -0.0574 -179.799 0.2213 -179.7625 -49.2661 -174.2358 69.9769 132.4172 7.4475 -108.3398 -63.396 60.5087 175.2193 58.0705 -178.0247 -63.3141 175.6738 -60.4214 54.2891 175.5656 -4.9777 0.6337 -179.9096 -175.6782 3.6835 -0.673 178.6887 63.7543 -176.237 -56.6472 -59.641 60.3677 179.9575 -176.3798 -56.3711 63.2187 -0.2946 179.6425 -179.7478 0.1893 -179.9204 -60.2383 59.541 -0.4621 119.22 -121.0007 0.3681 -179.739 -178.9922 0.9006 -179.7046 -0.0207 0.3575 -179.9585 -0.2906 179.6921 -179.5914 0.3913 179.6688 -0.014 -0.223 -179.9057 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 627 A 604 A 965 627 2151.7176191803 38 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= 604 RedAO= T EigKep= 1.36D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 8.89D-07 NBFU= 602 Berny optimization. local minimum Step number 10 out of a maximum of 199 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00317 0.00511 0.00624 0.00796 0.00983 0.01206 0.01614 0.01718 0.01793 0.01842 0.02017 0.02139 0.02178 0.02252 0.02258 0.02275 0.02286 0.02297 0.02302 0.02315 0.02433 0.02490 0.02709 0.03659 0.04468 0.04906 0.05247 0.05448 0.05566 0.05611 0.05729 0.06356 0.07292 0.08517 0.10554 0.11198 0.11248 0.11830 0.12335 0.13731 0.14279 0.15251 0.15940 0.15996 0.16000 0.16001 0.16002 0.16004 0.16040 0.16058 0.20869 0.21929 0.21970 0.22145 0.22369 0.23301 0.23393 0.24159 0.24533 0.24731 0.24874 0.24998 0.25000 0.25002 0.25102 0.25256 0.26196 0.27940 0.29105 0.30181 0.30394 0.31055 0.31933 0.33026 0.33811 0.33951 0.34120 0.34354 0.34472 0.34522 0.34644 0.34770 0.35009 0.35735 0.35834 0.35927 0.36198 0.36288 0.36776 0.40492 0.43221 0.43728 0.44347 0.45858 0.46107 0.46730 0.47314 0.47594 0.48110 0.48326 0.50501 0.51766 0.52715 0.55266 0.57147 0.58165 0.66513 0.81215 -4.61270690e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 3.33173 2.55351 2.57581 2.56303 2.67174 2.71953 2.66195 2.63529 2.61062 2.40015 2.64992 2.46925 2.62611 2.87839 2.06752 2.06538 2.86808 2.07609 2.07429 2.65913 2.64560 2.89198 2.07077 2.07074 2.63565 2.84071 2.62463 2.04647 2.62186 2.04317 2.57096 2.03115 2.06482 2.06725 2.06986 2.03629 2.62892 2.04635 2.03894 1.98650 2.22841 2.19643 1.85828 2.13996 1.84768 2.05305 2.02087 2.20925 1.96767 1.94602 1.86903 1.89893 1.89445 1.88522 1.89437 1.91586 1.90289 1.92042 1.94380 1.88643 2.12118 2.08990 2.06893 1.97457 1.89958 1.87452 1.92645 1.92148 1.86321 2.10673 2.09035 2.08590 2.11263 2.07566 2.09489 2.08147 2.09951 2.10219 1.84299 2.13781 2.30234 1.94312 1.93678 1.93648 1.88356 1.87908 1.88231 1.94682 2.12221 2.21411 1.85513 1.85904 1.96753 1.85203 1.95578 1.96586 2.08191 2.09715 2.10412 2.08167 2.08692 2.11459 1.92897 2.12283 2.23137 -1.21985 0.92215 2.98091 3.01363 0.91407 -1.14930 2.89339 -0.24209 -0.23432 2.91338 -3.12613 0.02483 0.00373 -3.12850 3.13167 -0.01917 0.00154 3.13388 3.05044 -0.09801 1.72585 -1.50247 -0.00602 -3.13776 0.00852 -3.13909 -0.89706 -3.06519 1.17056 2.25128 0.08314 -1.96428 -1.12989 1.01830 3.02929 0.96683 3.11503 -1.15716 3.05832 -1.07667 0.93433 3.06978 -0.09317 0.01392 3.13414 -3.07316 0.06770 -0.01571 3.12515 1.08181 -3.10302 -1.01067 -1.05145 1.04691 3.13926 -3.10398 -1.00562 1.08673 -0.00551 3.13209 -3.12579 0.01181 -3.13163 -1.03964 1.04717 -0.01115 2.08085 -2.11553 0.00903 -3.13306 -3.13182 0.00928 3.14070 -0.00147 0.00310 -3.13907 -0.00754 3.14054 3.12344 -0.01167 3.14077 -0.00024 -0.00032 -3.14134 -0.00000 0.00002 0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00003 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -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 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00003 0.00007 0.00004 0.00004 0.00000 -0.00004 0.00001 -0.00005 0.00001 -0.00002 -0.00001 0.00003 -0.00000 0.00005 -0.00000 -0.00003 0.00003 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00004 -0.00002 -0.00002 0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00007 0.00004 0.00003 -0.00002 -0.00002 -0.00002 -0.00003 0.00005 -0.00008 0.00001 -0.00004 -0.00003 0.00004 0.00010 -0.00002 0.00003 0.00002 0.00000 -0.00001 -0.00001 0.00003 0.00002 -0.00004 -0.00002 -0.00003 -0.00002 0.00000 0.00003 0.00004 0.00006 -0.00005 -0.00001 -0.00000 -0.00001 0.00001 -0.00002 -0.00000 0.00002 -0.00001 -0.00002 0.00003 -0.00004 0.00001 -0.00000 0.00002 0.00001 0.00001 -0.00002 -0.00002 0.00004 -0.00001 -0.00001 0.00005 -0.00004 0.00001 0.00000 0.00003 -0.00000 -0.00003 0.00001 0.00001 -0.00002 0.00003 0.00000 -0.00003 0.00007 -0.00002 0.00009 -0.00016 -0.00016 -0.00018 0.00004 -0.00011 -0.00008 -0.00023 -0.00003 -0.00012 0.00006 -0.00003 0.00010 0.00006 0.00001 -0.00003 0.00004 0.00021 -0.00067 -0.00069 -0.00007 -0.00003 0.00011 -0.00000 -0.00009 -0.00003 -0.00016 -0.00026 -0.00020 -0.00033 -0.00003 -0.00006 -0.00004 -0.00001 -0.00004 -0.00002 -0.00003 -0.00006 -0.00004 -0.00004 -0.00002 -0.00002 -0.00001 0.00002 0.00006 0.00001 0.00005 -0.00015 -0.00015 -0.00013 -0.00010 -0.00010 -0.00008 -0.00017 -0.00017 -0.00015 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00001 -0.00004 -0.00000 0.00002 -0.00003 0.00002 -0.00001 -0.00002 -0.00005 0.00002 0.00002 0.00002 0.00002 -0.00011 0.00002 -0.00001 0.00012 -0.00003 -0.00003 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00003 -0.00001 -0.00002 -0.00003 -0.00002 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00003 -0.00001 0.00000 -0.00001 -0.00000 0.00003 -0.00005 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00005 0.00006 -0.00005 -0.00001 0.00002 0.00002 -0.00002 0.00005 -0.00003 0.00001 -0.00005 0.00003 0.00000 0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00004 -0.00001 0.00002 0.00004 -0.00006 0.00001 -0.00001 0.00003 -0.00001 0.00000 -0.00002 0.00000 -0.00003 0.00003 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00002 -0.00002 -0.00001 0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00004 0.00004 0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00002 -0.00001 0.00003 0.00005 0.00003 0.00001 0.00036 0.00039 0.00036 -0.00005 -0.00005 -0.00001 -0.00001 0.00012 0.00005 0.00009 0.00002 -0.00018 -0.00004 -0.00014 -0.00001 0.00025 0.00025 -0.00015 -0.00015 0.00014 -0.00001 -0.00008 -0.00003 -0.00011 -0.00006 -0.00005 -0.00011 -0.00005 -0.00005 0.00008 0.00010 0.00012 0.00009 0.00011 0.00012 0.00007 0.00009 0.00011 -0.00001 0.00008 -0.00001 0.00008 -0.00001 -0.00002 -0.00000 -0.00001 0.00011 0.00011 0.00009 0.00007 0.00007 0.00005 0.00007 0.00008 0.00006 0.00002 0.00002 -0.00007 -0.00007 -0.00008 -0.00012 -0.00004 0.00001 -0.00003 0.00005 0.00001 0.00002 0.00002 0.00003 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00006 0.00007 0.00002 -0.00002 -0.00000 -0.00003 -0.00001 -0.00004 0.00007 0.00004 0.00004 0.00001 -0.00005 0.00001 -0.00003 -0.00002 -0.00003 -0.00003 0.00000 -0.00003 0.00006 -0.00001 -0.00003 0.00003 -0.00000 0.00000 0.00002 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00008 -0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00000 0.00004 -0.00001 -0.00001 0.00002 0.00001 -0.00001 -0.00004 0.00002 0.00002 -0.00007 -0.00004 -0.00000 -0.00002 0.00005 0.00010 -0.00000 0.00004 0.00003 -0.00004 -0.00003 0.00001 0.00007 -0.00004 -0.00003 -0.00003 0.00000 -0.00003 0.00001 0.00001 0.00004 0.00003 -0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00002 -0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00002 0.00003 -0.00003 -0.00002 0.00001 -0.00000 0.00003 0.00002 0.00002 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00012 0.00001 0.00010 0.00020 0.00022 0.00018 -0.00001 -0.00016 -0.00009 -0.00024 0.00009 -0.00007 0.00015 -0.00001 -0.00008 0.00002 -0.00014 -0.00004 0.00030 0.00046 -0.00083 -0.00084 0.00007 -0.00004 0.00003 -0.00004 -0.00020 -0.00009 -0.00021 -0.00036 -0.00025 -0.00038 0.00005 0.00004 0.00008 0.00007 0.00007 0.00010 0.00004 0.00003 0.00007 -0.00005 0.00006 -0.00003 0.00007 0.00002 0.00005 0.00001 0.00004 -0.00005 -0.00004 -0.00004 -0.00004 -0.00003 -0.00003 -0.00010 -0.00010 -0.00009 0.00002 0.00003 -0.00008 -0.00007 -0.00009 -0.00011 -0.00008 0.00001 -0.00001 0.00002 0.00002 0.00001 -0.00000 -0.00002 0.00003 0.00001 0.00003 0.00000 -0.00012 -0.00004 0.00006 0.00014 -0.00006 -0.00003 -0.00004 -0.00002 3.33169 2.55358 2.57585 2.56307 2.67175 2.71947 2.66196 2.63525 2.61060 2.40012 2.64989 2.46926 2.62608 2.87844 2.06751 2.06535 2.86811 2.07608 2.07430 2.65915 2.64559 2.89199 2.07076 2.07073 2.63564 2.84063 2.62461 2.04647 2.62186 2.04317 2.57094 2.03114 2.06481 2.06724 2.06985 2.03629 2.62890 2.04635 2.03894 1.98654 2.22840 2.19642 1.85830 2.13997 1.84767 2.05301 2.02089 2.20926 1.96761 1.94598 1.86903 1.89890 1.89450 1.88531 1.89437 1.91590 1.90292 1.92038 1.94377 1.88644 2.12126 2.08986 2.06890 1.97454 1.89958 1.87449 1.92646 1.92149 1.86326 2.10677 2.09033 2.08589 2.11263 2.07567 2.09489 2.08145 2.09952 2.10221 1.84298 2.13781 2.30235 1.94310 1.93677 1.93647 1.88358 1.87909 1.88233 1.94681 2.12220 2.21413 1.85510 1.85902 1.96754 1.85203 1.95581 1.96587 2.08193 2.09715 2.10410 2.08167 2.08692 2.11459 1.92898 2.12282 2.23137 -1.21973 0.92216 2.98101 3.01383 0.91429 -1.14912 2.89337 -0.24225 -0.23441 2.91315 -3.12604 0.02476 0.00388 -3.12850 3.13160 -0.01915 0.00140 3.13384 3.05073 -0.09755 1.72502 -1.50332 -0.00596 -3.13781 0.00856 -3.13912 -0.89726 -3.06528 1.17035 2.25092 0.08289 -1.96466 -1.12984 1.01835 3.02938 0.96691 3.11510 -1.15706 3.05836 -1.07664 0.93439 3.06974 -0.09312 0.01388 3.13422 -3.07314 0.06774 -0.01570 3.12518 1.08176 -3.10306 -1.01071 -1.05148 1.04688 3.13923 -3.10408 -1.00572 1.08663 -0.00549 3.13213 -3.12587 0.01174 -3.13173 -1.03975 1.04709 -0.01114 2.08084 -2.11551 0.00905 -3.13305 -3.13183 0.00926 3.14074 -0.00146 0.00313 -3.13907 -0.00765 3.14050 3.12350 -0.01153 3.14072 -0.00027 -0.00036 -3.14135 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000005 0.001664 0.000482 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.245652e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 4 5 5 6 6 6 7 7 8 8 9 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 18 19 21 21 23 22 20 20 20 10 11 9 17 19 9 12 19 23 10 24 25 13 26 27 14 15 18 28 29 16 20 21 30 22 31 23 32 33 34 35 36 22 37 38 1.7631 1.3513 1.3631 1.3563 1.4138 1.4391 1.4086 1.3945 1.3815 1.2701 1.4023 1.3067 1.3897 1.5232 1.0941 1.093 1.5177 1.0986 1.0977 1.4072 1.4 1.5304 1.0958 1.0958 1.3947 1.5032 1.3889 1.0829 1.3874 1.0812 1.3605 1.0748 1.0927 1.0939 1.0953 1.0776 1.3912 1.0829 1.079 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 10 9 9 17 9 19 6 6 7 5 5 5 9 9 24 5 5 5 13 13 26 7 7 14 11 11 11 18 18 28 12 12 16 12 12 21 14 14 22 6 6 23 13 13 13 33 33 34 6 6 8 2 2 2 3 3 4 15 15 22 1 1 16 8 8 17 5 6 6 6 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 11 17 19 19 12 23 7 10 10 9 24 25 24 25 25 13 26 27 26 27 27 14 15 15 18 28 29 28 29 29 16 20 20 21 30 30 22 31 31 23 32 32 33 34 35 34 35 35 8 36 36 3 4 14 4 14 14 22 37 37 16 21 21 17 38 38 113.8183 127.6785 125.846 106.4718 122.6107 105.8641 117.6311 115.7872 126.5807 112.7395 111.4986 107.0876 108.8005 108.544 108.015 108.5395 109.7706 109.0277 110.0319 111.3715 108.0845 121.5349 119.7423 118.5411 113.1346 108.8379 107.402 110.3775 110.0929 106.7542 120.707 119.7683 119.5134 121.0446 118.9268 120.0286 119.2595 120.2933 120.4468 105.5954 122.4877 131.9141 111.3327 110.9691 110.952 107.9201 107.6632 107.8486 111.5447 121.5939 126.859 106.2911 106.5153 112.7313 106.1136 112.0577 112.6352 119.2848 120.1579 120.5573 119.2711 119.5716 121.1573 110.5218 121.6291 127.8481 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 10 10 10 17 17 19 19 9 9 19 19 9 9 17 17 12 12 9 9 23 23 19 19 6 6 6 7 7 7 5 5 5 26 26 26 27 27 27 7 7 15 15 7 7 14 14 11 11 11 28 28 28 29 29 29 12 12 20 20 12 12 12 16 16 16 12 12 30 30 14 14 31 31 6 6 32 32 15 15 37 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 21 21 21 10 10 10 11 11 11 9 9 9 9 17 17 17 17 19 19 19 19 9 9 12 12 19 19 23 23 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 18 18 16 16 16 16 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 22 22 22 9 24 25 13 26 27 7 10 7 10 23 32 23 32 8 36 8 36 6 10 14 15 6 36 17 38 5 24 25 5 24 25 18 28 29 18 28 29 18 28 29 16 20 16 20 21 30 21 30 33 34 35 33 34 35 33 34 35 22 31 22 31 2 3 4 2 3 4 22 37 22 37 1 21 1 21 8 38 8 38 1 16 1 -69.8924 52.8354 170.7933 172.6682 52.3722 -65.8498 165.7789 -13.8709 -13.4258 166.9245 -179.1141 1.4227 0.2136 -179.2496 179.4317 -1.0985 0.0881 179.5579 174.7771 -5.6157 98.884 -86.0855 -0.3451 -179.7807 0.4882 -179.8564 -51.3977 -175.6227 67.0684 128.9888 4.7637 -112.5452 -64.7381 58.3444 173.5658 55.3954 178.478 -66.3006 175.2289 -61.6885 53.5329 175.8857 -5.3383 0.7973 179.5733 -176.0789 3.8789 -0.9001 179.0577 61.9833 -177.79 -57.9071 -60.2434 59.9834 179.8662 -177.8448 -57.6181 62.2648 -0.3157 179.4558 -179.0948 0.6767 -179.4294 -59.567 59.9982 -0.6387 119.2236 -121.2112 0.5171 -179.511 -179.4402 0.5317 179.9489 -0.0843 0.1777 -179.8555 -0.4318 179.9399 178.9597 -0.6686 179.9531 -0.0136 -0.0186 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0422420018 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.156295 0.000000 6.035140 2.147675 0.000000 6.053265 2.146381 2.150796 0.000000 7.576470 6.508963 4.624928 5.865826 0.000000 8.057875 5.787978 3.978924 4.295394 2.881038 0.000000 5.897141 4.183069 2.949524 2.870249 3.512089 2.269047 0.000000 9.905369 7.342930 5.712989 5.484539 4.799477 2.205037 4.029938 0.000000 6.720967 4.827081 3.100782 3.660353 2.427039 1.396411 1.262188 3.539156 0.000000 6.674547 5.119822 3.251439 4.542900 1.393433 2.475214 2.483653 4.656264 1.515780 0.000000 7.306325 7.161106 5.511391 6.474001 1.416338 3.534591 3.793570 5.287390 3.010391 2.357472 0.000000 4.510906 3.643289 2.953062 2.955466 4.032125 3.584900 1.388875 5.414169 2.334235 2.930998 4.120123 0.000000 8.646455 8.638921 6.903552 7.897463 2.385882 4.485288 5.185411 5.847425 4.311887 3.665436 1.512466 5.610864 0.000000 3.985834 2.354344 2.351312 2.354619 4.964539 4.523498 2.430264 6.317974 3.299565 3.685926 5.260096 1.399950 6.771756 0.000000 3.983485 4.756849 4.255735 4.260197 4.290540 4.378317 2.407229 6.156033 3.169131 3.531085 3.916675 1.393014 5.325833 2.403000 0.000000 2.693886 2.701601 3.419972 3.434148 5.908100 5.840708 3.694314 7.663218 4.553586 4.718344 6.038485 2.419581 7.533399 1.388243 2.772051 0.000000 9.207194 6.693406 4.693154 5.333245 2.943399 1.382180 3.577726 2.243628 2.500953 2.951775 3.853185 4.820091 4.445501 5.665612 5.594316 6.975367 0.000000 9.788229 9.229166 7.361190 8.199517 2.956299 4.236827 5.521581 5.065617 4.545826 4.220435 2.538341 6.263997 1.521173 7.474943 6.168216 8.418052 3.896757 0.000000 8.619315 6.305447 4.766913 4.470137 4.145023 1.369833 2.767401 1.294632 2.454895 3.777052 4.549739 4.142266 5.383906 5.091609 4.888374 6.414201 2.204989 4.921763 0.000000 5.190759 1.334674 1.343420 1.336453 5.370594 4.493112 2.861632 6.104718 3.524084 3.985256 5.995118 2.503182 7.468155 1.497740 3.775295 2.501507 5.475976 7.985586 5.021538 0.000000 2.700189 4.941822 4.928603 4.941010 5.350878 5.725682 3.677591 7.526424 4.457429 4.596153 4.908771 2.416262 6.261275 2.778795 1.382785 2.406716 6.913964 7.277585 6.250609 4.276525 0.000000 1.729712 4.084972 4.582131 4.598570 6.065883 6.336023 4.167816 8.180703 5.012381 5.092951 5.881104 2.781199 7.302240 2.396070 2.389929 1.383379 7.507093 8.323189 6.897454 3.770302 1.384956 0.000000 10.233206 7.550537 5.667458 5.937708 4.199392 2.176705 4.399144 1.374672 3.544212 4.258431 4.923011 5.748536 5.325441 6.612462 6.517750 7.962768 1.354419 4.461065 2.130398 6.338202 7.880363 8.509993 0.000000 5.687729 4.725332 3.165999 4.513231 2.069560 3.379356 2.623957 5.581424 2.137708 1.095949 2.595114 2.503069 4.019421 3.123019 2.921669 3.923093 4.026233 4.877935 4.573010 3.706885 3.763596 4.186245 5.307251 0.000000 7.186802 4.933928 2.887237 4.526233 2.014731 2.813953 3.098741 4.870218 2.132420 1.093779 3.270940 3.575896 4.397935 4.002354 4.397608 5.058842 2.960493 4.823203 4.146741 3.928693 5.375311 5.650372 4.285812 1.757297 0.000000 7.124121 7.016465 5.484848 6.079633 2.080712 3.124393 3.243317 4.720681 2.675394 2.618891 1.099979 3.682312 2.144772 4.978653 3.408985 5.816513 3.728943 2.769325 3.889934 5.778190 4.541620 5.626802 4.630292 2.887005 3.650568 0.000000 6.535670 6.993525 5.548333 6.590949 2.066909 4.317090 4.045935 6.215927 3.487219 2.652275 1.097959 3.993406 2.157376 5.022961 3.561763 5.572779 4.774502 3.483836 5.352136 5.934406 4.299291 5.254976 5.911918 2.417508 3.564111 1.767755 0.000000 8.980116 8.961186 7.185285 8.424677 2.639798 5.151270 5.859456 6.605400 4.910770 3.967885 2.141383 6.196500 1.093475 7.228697 5.957176 7.926112 4.946010 2.160862 6.184719 7.870466 6.782449 7.719830 5.913034 4.254989 4.515512 3.049973 2.486971 0.000000 8.630686 9.206200 7.618301 8.473659 3.307964 5.235600 5.678863 6.515812 4.985325 4.454822 2.110342 5.964928 1.092874 7.180594 5.430399 7.817043 5.354729 2.152662 5.997304 8.042171 6.243129 7.397520 6.151685 4.635727 5.295868 2.454876 2.410901 1.748251 0.000000 4.835684 5.726756 4.984112 4.978529 4.031835 4.189659 2.628977 5.827002 3.176222 3.592962 3.370963 2.142630 4.645111 3.384375 1.082189 3.854147 5.363993 5.433773 4.619860 4.643228 2.135647 3.370142 6.208574 3.181256 4.602463 2.680303 3.128312 5.398749 4.629078 0.000000 2.823546 2.359158 3.669906 3.686712 6.751684 6.651642 4.577780 8.438185 5.400796 5.507378 6.993555 3.403820 8.487294 2.152336 3.852852 1.080898 7.730421 9.376310 7.223935 2.718417 3.380601 2.134622 8.713887 4.720200 5.683686 6.833985 6.511251 8.814359 8.810052 4.934924 0.000000 9.314899 6.842651 4.733332 5.777326 2.518352 2.170616 4.067043 3.296204 2.851471 2.722986 3.670943 5.138531 4.160054 5.896593 5.883385 7.138366 1.074423 3.730708 3.236560 5.700599 7.124012 7.667979 2.212687 3.810437 2.502918 3.859288 4.542202 4.433666 5.179555 5.702794 7.852416 0.000000 10.050195 8.939163 6.952135 7.906040 2.714890 3.835325 5.429019 4.621111 4.310180 3.935534 2.852024 6.294207 2.178841 7.404087 6.431986 8.443714 3.186709 1.089864 4.618750 7.716927 7.600940 8.522194 3.774188 4.759040 4.318456 3.188863 3.862195 2.523575 3.073024 5.830292 9.340864 2.865543 0.000000 10.707407 10.308284 8.428256 9.287704 3.953362 5.273489 6.603145 5.886964 5.635743 5.266680 3.479370 7.324337 2.164969 8.543223 7.153484 9.451384 4.823836 1.090758 5.877467 9.071710 8.211552 9.295673 5.243786 5.891195 5.822752 3.749990 4.303589 2.511215 2.476730 6.370551 10.414496 4.612408 1.757444 0.000000 9.683749 9.123368 7.340861 7.893762 3.326969 3.888026 5.167291 4.444525 4.332140 4.374107 2.787197 6.002045 2.170444 7.294050 5.886165 8.280271 3.745413 1.091924 4.305079 7.829535 7.066338 8.172734 4.100049 5.050676 5.082501 2.568012 3.776536 3.074719 2.526015 5.065750 9.276078 3.886868 1.759598 1.760157 0.000000 8.140167 6.082158 4.858978 4.133004 4.741155 2.143995 2.560458 2.120261 2.751858 4.228509 4.945921 3.815952 5.894889 4.767187 4.491306 6.023144 3.233350 5.575545 1.077650 4.817434 5.804093 6.452274 3.182995 4.826853 4.718979 4.127971 5.617119 6.769003 6.366763 4.246273 6.845348 4.221016 5.432978 6.536284 4.859705 0.000000 2.856160 5.996672 5.980115 5.993300 5.857667 6.457078 4.542043 8.200408 5.243772 5.310383 5.179939 3.391954 6.381688 3.860210 2.137045 3.389336 7.617098 7.478136 6.949108 5.357935 1.081432 2.149735 8.563934 4.476200 6.168482 4.809152 4.471886 6.905455 6.179763 2.454265 4.275212 7.815525 7.938309 8.327610 7.262735 6.485484 0.000000 11.281009 8.463375 6.543062 6.881981 4.926719 3.231564 5.468004 2.149136 4.570136 5.131111 5.682643 6.808806 5.868759 7.641873 7.573207 8.995371 2.185861 4.819464 3.154693 7.294256 8.933006 9.561512 1.078590 6.210111 5.049199 5.483361 6.710271 6.366827 6.719349 7.239164 9.721215 2.715997 4.027334 5.435135 4.539910 4.169945 9.602372 0.000000 C15H15ClF3N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3469756 0.1490035 0.1173388 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.188899 0.000000 6.085690 2.171903 0.000000 6.113204 2.169656 2.173399 0.000000 7.555367 6.513957 4.624965 5.901494 0.000000 8.123519 5.849474 4.009740 4.363329 2.905332 0.000000 5.954552 4.230051 2.982512 2.914267 3.521875 2.292803 0.000000 10.020829 7.515586 5.833214 5.666760 4.799726 2.222986 4.091265 0.000000 6.767325 4.851379 3.103544 3.690275 2.446180 1.408642 1.270105 3.573819 0.000000 6.696787 5.110749 3.224677 4.554140 1.413823 2.484179 2.497817 4.674003 1.523177 0.000000 7.227945 7.133970 5.495166 6.479315 1.439111 3.557731 3.767110 5.271296 3.018425 2.390244 0.000000 4.554491 3.675595 2.981473 2.991548 4.019627 3.614761 1.402278 5.486128 2.345049 2.936237 4.060122 0.000000 8.567737 8.622126 6.895938 7.897338 2.400723 4.464333 5.136224 5.746457 4.296392 3.694407 1.517722 5.543402 0.000000 4.022477 2.378114 2.378366 2.380885 4.949506 4.560551 2.451634 6.424721 3.308661 3.677349 5.201217 1.407150 6.715466 0.000000 4.022602 4.790318 4.288466 4.303299 4.269326 4.408529 2.423680 6.202171 3.190665 3.551384 3.834598 1.399991 5.231109 2.412993 0.000000 2.724966 2.712689 3.445022 3.459993 5.883753 5.882272 3.723432 7.772384 4.569682 4.712323 5.966001 2.435101 7.466924 1.394726 2.788486 0.000000 9.261659 6.740407 4.705477 5.395688 2.976628 1.394534 3.607635 2.260027 2.516028 2.950885 3.911193 4.849983 4.469660 5.696403 5.626932 7.007554 0.000000 9.689321 9.191475 7.330688 8.160284 2.973548 4.156092 5.415676 4.874971 4.480507 4.222279 2.543742 6.152934 1.530368 7.385298 6.030694 8.323999 3.892507 0.000000 8.726643 6.453872 4.872686 4.626251 4.149879 1.381479 2.818941 1.306672 2.484342 3.797759 4.529532 4.205146 5.290588 5.184775 4.929283 6.510516 2.223895 4.738564 0.000000 5.223858 1.351257 1.363059 1.356297 5.370977 4.540720 2.891340 6.251836 3.534561 3.969695 5.962643 2.517985 7.440736 1.503239 3.793508 2.504132 5.513821 7.930254 5.148048 0.000000 2.732155 4.969561 4.960997 4.983904 5.317473 5.759707 3.700837 7.583819 4.479820 4.609543 4.812709 2.427861 6.157239 2.789019 1.388892 2.420238 6.945619 7.140628 6.303460 4.292162 0.000000 1.763077 4.100056 4.607186 4.630367 6.028305 6.370819 4.191695 8.262675 5.028140 5.091042 5.787721 2.791420 7.210221 2.400379 2.398876 1.387428 7.534484 8.203306 6.971002 3.775986 1.391163 0.000000 10.317500 7.664432 5.736309 6.065954 4.209455 2.194490 4.449237 1.389676 3.571109 4.263314 4.945338 5.802333 5.286475 6.684178 6.558888 8.035005 1.360492 4.370413 2.152055 6.435349 7.925358 8.565093 0.000000 5.702699 4.671302 3.099519 4.489999 2.080788 3.390292 2.634128 5.606513 2.142711 1.094082 2.625044 2.500835 4.061200 3.086686 2.955909 3.893699 4.025113 4.889768 4.601204 3.649582 3.786308 4.177069 5.315284 0.000000 7.263162 4.976573 2.904940 4.568855 2.025222 2.797575 3.135148 4.868632 2.138577 1.092952 3.302203 3.623328 4.425707 4.049456 4.452490 5.110783 2.906700 4.823200 4.157428 3.963751 5.431917 5.701992 4.250660 1.769516 0.000000 7.010815 6.930820 5.409994 6.026322 2.085088 3.124479 3.154307 4.703613 2.634555 2.604105 1.098619 3.558472 2.157024 4.858187 3.272437 5.689437 3.783002 2.760907 3.849748 5.684831 4.404091 5.487798 4.661493 2.865845 3.633012 0.000000 6.461390 6.962909 5.533051 6.604796 2.075077 4.358507 4.052330 6.226481 3.519284 2.694176 1.097669 3.960958 2.173143 4.976627 3.514747 5.507864 4.829158 3.498258 5.365862 5.905347 4.225148 5.173021 5.941897 2.467963 3.606319 1.777785 0.000000 8.938766 8.960056 7.184083 8.433989 2.622366 5.107832 5.822704 6.474275 4.890457 3.987142 2.139694 6.153141 1.095806 7.196600 5.896248 7.889869 4.920480 2.170411 6.077876 7.857468 6.716606 7.663974 5.822404 4.302233 4.532888 3.055165 2.504968 0.000000 8.530183 9.182671 7.611428 8.476029 3.330818 5.240374 5.640643 6.439976 4.988392 4.495740 2.121090 5.899116 1.095791 7.119968 5.332035 7.740130 5.405467 2.166795 5.927006 8.012015 6.126116 7.291626 6.142685 4.688844 5.333787 2.495470 2.430992 1.758929 0.000000 4.878493 5.759494 5.010610 5.020284 4.010845 4.208572 2.634326 5.837640 3.194627 3.619126 3.289453 2.144623 4.536453 3.392538 1.082944 3.871395 5.391011 5.273135 4.627514 4.659750 2.146435 3.383121 6.229506 3.234754 4.646827 2.550606 3.100298 5.324667 4.522235 0.000000 2.862215 2.348861 3.680256 3.694377 6.720432 6.685488 4.600622 8.552742 5.406978 5.488168 6.919205 3.415068 8.422791 2.153041 3.869680 1.081202 7.751576 9.286842 7.322806 2.706730 3.399245 2.148082 8.783063 4.673113 5.723575 6.704939 6.440756 8.779656 8.734368 4.952594 0.000000 9.319455 6.823507 4.684481 5.783043 2.559190 2.170292 4.067196 3.316304 2.840606 2.693793 3.752489 5.131019 4.245132 5.877316 5.887534 7.118008 1.074836 3.832170 3.250447 5.678878 7.121049 7.649812 2.227083 3.775667 2.401512 3.928995 4.598915 4.462768 5.280946 5.713373 7.815586 0.000000 9.943834 8.878933 6.891936 7.833386 2.696434 3.687719 5.284105 4.370863 4.192803 3.891714 2.832079 6.155563 2.180030 7.290523 6.275620 8.331687 3.109804 1.092656 4.380142 7.634960 7.451674 8.388746 3.610586 4.728515 4.275871 3.136440 3.852431 2.527196 3.081901 5.651257 9.233680 2.923608 0.000000 10.618765 10.275449 8.399463 9.249393 3.962045 5.182107 6.501279 5.657632 5.571361 5.268626 3.490223 7.221828 2.176455 8.461429 7.026910 9.367136 4.793828 1.093941 5.674111 9.020588 8.085657 9.186960 5.113782 5.911568 5.816859 3.759928 4.328108 2.520819 2.501739 6.221573 10.334856 4.689919 1.768098 0.000000 9.548132 9.069557 7.304372 7.842467 3.368184 3.835786 5.045438 4.293157 4.271680 4.383361 2.796298 5.865749 2.177283 7.179892 5.714719 8.156347 3.807037 1.095322 4.134359 7.759232 6.892569 8.017855 4.086356 5.054961 5.092409 2.562410 3.785658 3.083766 2.531529 4.868969 9.157237 4.045655 1.766325 1.769450 0.000000 8.269305 6.263805 4.989632 4.322431 4.735651 2.151600 2.616732 2.134880 2.780027 4.251997 4.897457 3.891103 5.767479 4.883342 4.535910 6.144370 3.250823 5.348466 1.077559 4.972410 5.866852 6.545266 3.205891 4.862055 4.745715 4.047944 5.613763 6.642862 6.255656 4.246530 6.973986 4.230619 5.164915 6.290589 4.620186 0.000000 2.875294 6.023246 6.013667 6.039687 5.825882 6.494721 4.569323 8.247785 5.273470 5.333308 5.084372 3.407334 6.270795 3.871900 2.147751 3.400975 7.653531 7.335758 6.994872 5.375029 1.082882 2.154005 8.605697 4.516395 6.228255 4.686522 4.400447 6.835194 6.051404 2.474871 4.292940 7.822269 7.788092 8.195719 7.081217 6.536794 0.000000 11.360866 8.580436 6.612463 7.014134 4.936844 3.250608 5.518363 2.160553 4.597174 5.134146 5.710817 6.861773 5.838715 7.713668 7.611802 9.066440 2.194638 4.755507 3.175177 7.393938 8.974146 9.613526 1.078961 6.214352 5.008318 5.527607 6.738917 6.273653 6.718065 7.257417 9.789829 2.741031 3.901416 5.320953 4.568919 4.192373 9.638995 0.000000 C15H15ClF3N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3454800 0.1481304 0.1167432 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= 623 623 623 623 623 MxSgAt= 38 MxSgA2= 38. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2134.6890373722 38 38 38 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 -0.0420746880 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 627 A 604 A 604 965 627 89 89 2137.9087460803 38 38 38 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 -0.0423602264 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 627 A 604 A 604 965 627 89 89 2138.7229899606 38 38 38 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 -0.0424846059 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 627 A 604 A 604 965 627 89 89 2139.2928659353 38 38 38 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 -0.0424848220 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 627 A 604 A 604 965 627 89 89 2140.3806178338 38 38 38 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 -0.0425681281 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 627 A 604 A 604 965 627 89 89 2140.9646138399 38 38 38 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 -0.0426040672 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 627 A 604 A 604 965 627 89 89 2140.8827671397 38 38 38 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 -0.0426073439 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 627 A 604 A 604 965 627 89 89 2140.9575474579 38 38 38 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 -0.0426163048 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 627 A 604 A 604 965 627 89 89 2141.0405068225 38 38 38 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 -0.0426227917 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= 604 RedAO= T EigKep= 1.45D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 9.61D-07 NBFU= 602 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= 621 621 621 621 621 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1579.70077921600 -1579.89732330235 -0.196544086351 -1580.17641316306 -0.279089860708 -1580.19972612737 -0.023312964307 -1580.21182152936 -0.012095401988 -1580.21234494513 -0.000523415769 -1580.21241525520 -0.000070310070 -1580.21242206504 -0.000006809848 -1580.21242242267 -0.000000357625 -1580.21242250081 -0.000000078143 -1580.21242250497 -0.000000004157 -1580.21242250566 -0.000000000696 -1580.21242250575 -0.000000000085 -1580.21242250568 0.000000000069 -1580.21242250567 0.000000000010 -1580.21242251 15 1.575511369631e+03 -8.019271406687e+03 2.711874494908e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774070521 LenY= 3773676765 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. 2.52940374e-01 2.37599356e+00 7.98080291e-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 35 36 37 38 17 9 9 9 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.014386414 0.005087061 -0.000454214 -0.012457593 -0.008345785 -0.005781928 0.011185451 -0.000151447 -0.012492421 0.007014340 -0.010920665 0.010895954 0.008418618 0.001470776 -0.007755925 -0.002226241 0.002060336 -0.001840436 -0.001176844 -0.004031589 0.006886057 0.010734506 -0.005837410 0.009743386 -0.000942406 0.001408182 -0.004671553 -0.009382447 -0.007054983 -0.003367788 -0.002771192 0.009552513 0.007454300 -0.000692299 0.001230260 0.000103904 -0.000288666 0.003024106 -0.000563181 -0.001667448 0.000724582 0.000819425 0.002058969 0.004157694 0.002717164 -0.004301791 -0.003030712 -0.002221442 0.004026726 0.001367053 -0.010357132 0.003543913 -0.000921295 0.000701846 -0.010808266 -0.000783824 0.011693129 -0.005275043 0.012876374 0.004004692 0.000647780 0.004642965 0.002027392 0.007126583 -0.002773585 0.000079017 0.011062379 -0.001778598 -0.006666457 0.000512066 0.000601825 0.000841466 0.001298807 -0.000749783 0.000488186 0.000405934 -0.002070678 -0.000252705 -0.001021293 -0.000702958 -0.001195462 -0.000310129 -0.000521461 -0.001961186 -0.000473566 0.001643935 0.001355456 0.001182467 -0.000180575 -0.000172549 0.000573396 -0.001335289 -0.000476779 -0.001550831 0.000976706 0.000171801 -0.000455751 -0.001753280 -0.001444832 0.001570976 0.001770572 -0.000231066 -0.000489006 -0.000836957 0.002202448 -0.000383910 0.000260875 -0.000528567 -0.000865830 0.000985050 0.000312107 0.000564053 -0.000059991 -0.000062105 0.014386414 0.004977792 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1580.21609209552 -1580.21609494160 -0.000002846086 -1580.21609493887 0.000000002734 -1580.21609498069 -0.000000041817 -1580.21609498087 -0.000000000186 -1580.21609498204 -0.000000001168 -1580.21609498211 -0.000000000072 -1580.21609498194 0.000000000171 -1580.21609498199 -0.000000000050 -1580.21609498 9 1.574857822997e+03 -7.997409383595e+03 2.701339586146e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774070521 LenY= 3773676765 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) PT83405.100S Mon Dec 13 02:27:28 2021 3.40821106e-01 2.32773507e+00 7.97245544e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1580.216095 2.98E-9 9.22E-6 -9.1775402,4.4558771,4.721663,5.9147377,-8.478033,6.5040876 C01 [X(C15H15Cl1F3N3O1)] -0.5543766 2.2838347 -0.8042857 0.000004367 -0.000000196 0.000013493 -0.000015727 -0.000007082 -0.000001838 0.000000157 0.000000426 -0.000007923 0.000001584 -0.000007714 0.000007598 -0.000003340 0.000010430 0.000008982 0.000007051 -0.000015757 0.000001254 0.000008904 0.000026061 0.000004684 -0.000010850 -0.000000729 -0.000021008 -0.000006849 -0.000011023 0.000007827 -0.000018620 -0.000008493 -0.000018479 -0.000008616 -0.000010031 -0.000000288 0.000009267 -0.000014017 0.000001731 -0.000000713 0.000013507 -0.000010139 0.000005001 -0.000020864 -0.000011764 0.000000665 -0.000005549 0.000006376 -0.000014728 0.000002056 0.000006326 0.000006676 -0.000000180 0.000005705 0.000008857 -0.000005696 -0.000001413 0.000014051 0.000008620 -0.000018554 0.000004316 0.000041872 0.000023225 -0.000003176 -0.000003686 0.000005859 0.000014190 0.000003621 0.000012629 -0.000011982 -0.000000219 -0.000008048 0.000002450 0.000004502 0.000003385 -0.000000821 0.000003864 0.000002190 0.000007196 0.000005865 -0.000002573 0.000001720 -0.000000058 0.000002046 -0.000002436 -0.000001072 0.000002899 0.000001216 -0.000005467 0.000000265 0.000003206 -0.000000081 0.000004384 0.000001595 0.000003869 0.000009460 -0.000004743 -0.000001412 -0.000004470 -0.000002801 0.000002937 -0.000004177 -0.000004476 -0.000002494 -0.000005738 0.000001282 -0.000000157 -0.000009470 0.000003007 -0.000002236 -0.000003778 0.000003185 -0.000001626 0.000007630 -0.000000065 -0.000001789 -0.000008289 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-BELVIS19 PAULAPLA Optimization triflumizole_E CONF73 octanol EM64L-G16RevC.01 108 C1[X(C15H15ClF3N3O)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization triflumizole_E CONF73 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 6.7500000 6.7500000 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/triflumizole_E/octanol/CONF73/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 4 5 5 6 6 6 7 7 8 8 9 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 18 19 21 21 23 22 20 20 20 10 11 9 17 19 9 12 19 23 10 24 25 13 26 27 14 15 18 28 29 16 20 21 30 22 31 23 32 33 34 35 36 22 37 38 1.7631 1.3513 1.3631 1.3563 1.4138 1.4391 1.4086 1.3945 1.3815 1.2701 1.4023 1.3067 1.3897 1.5232 1.0941 1.093 1.5177 1.0986 1.0977 1.4072 1.4 1.5304 1.0958 1.0958 1.3947 1.5032 1.3889 1.0829 1.3874 1.0812 1.3605 1.0748 1.0927 1.0939 1.0953 1.0776 1.3912 1.0829 1.079 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 10 9 9 17 9 19 6 6 7 5 5 5 9 9 24 5 5 5 13 13 26 7 7 14 11 11 11 18 18 28 12 12 16 12 12 21 14 14 22 6 6 23 13 13 13 33 33 34 6 6 8 2 2 2 3 3 4 15 15 22 1 1 16 8 8 17 5 6 6 6 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 11 17 19 19 12 23 7 10 10 9 24 25 24 25 25 13 26 27 26 27 27 14 15 15 18 28 29 28 29 29 16 20 20 21 30 30 22 31 31 23 32 32 33 34 35 34 35 35 8 36 36 3 4 14 4 14 14 22 37 37 16 21 21 17 38 38 113.8183 127.6785 125.846 106.4718 122.6107 105.8641 117.6311 115.7872 126.5807 112.7395 111.4986 107.0876 108.8005 108.544 108.015 108.5395 109.7706 109.0277 110.0319 111.3715 108.0845 121.5349 119.7423 118.5411 113.1346 108.8379 107.402 110.3775 110.0929 106.7542 120.707 119.7683 119.5134 121.0446 118.9268 120.0286 119.2595 120.2933 120.4468 105.5954 122.4877 131.9141 111.3327 110.9691 110.952 107.9201 107.6632 107.8486 111.5447 121.5939 126.859 106.2911 106.5153 112.7313 106.1136 112.0577 112.6352 119.2848 120.1579 120.5573 119.2711 119.5716 121.1573 110.5218 121.6291 127.8481 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 11 11 11 10 10 10 17 17 19 19 9 9 19 19 9 9 17 17 12 12 9 9 23 23 19 19 6 6 6 7 7 7 5 5 5 26 26 26 27 27 27 7 7 15 15 7 7 14 14 11 11 11 28 28 28 29 29 29 12 12 20 20 12 12 12 16 16 16 12 12 30 30 14 14 31 31 6 6 32 32 15 15 37 37 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 21 21 21 21 10 10 10 11 11 11 9 9 9 9 17 17 17 17 19 19 19 19 9 9 12 12 19 19 23 23 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 18 18 16 16 16 16 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 22 22 22 22 9 24 25 13 26 27 7 10 7 10 23 32 23 32 8 36 8 36 6 10 14 15 6 36 17 38 5 24 25 5 24 25 18 28 29 18 28 29 18 28 29 16 20 16 20 21 30 21 30 33 34 35 33 34 35 33 34 35 22 31 22 31 2 3 4 2 3 4 22 37 22 37 1 21 1 21 8 38 8 38 1 16 1 16 -69.8924 52.8354 170.7933 172.6682 52.3722 -65.8498 165.7789 -13.8709 -13.4258 166.9245 -179.1141 1.4227 0.2136 -179.2496 179.4317 -1.0985 0.0881 179.5579 174.7771 -5.6157 98.884 -86.0855 -0.3451 -179.7807 0.4882 -179.8564 -51.3977 -175.6227 67.0684 128.9888 4.7637 -112.5452 -64.7381 58.3444 173.5658 55.3954 178.478 -66.3006 175.2289 -61.6885 53.5329 175.8857 -5.3383 0.7973 179.5733 -176.0789 3.8789 -0.9001 179.0577 61.9833 -177.79 -57.9071 -60.2434 59.9834 179.8662 -177.8448 -57.6181 62.2648 -0.3157 179.4558 -179.0948 0.6767 -179.4294 -59.567 59.9982 -0.6387 119.2236 -121.2112 0.5171 -179.511 -179.4402 0.5317 179.9489 -0.0843 0.1777 -179.8555 -0.4318 179.9399 178.9597 -0.6686 179.9531 -0.0136 -0.0186 -179.9853 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00186 0.00214 0.00352 0.00394 0.00515 0.00626 0.00695 0.01083 0.01192 0.01332 0.01596 0.01685 0.01795 0.01953 0.02040 0.02280 0.02581 0.02650 0.02705 0.02756 0.03037 0.03234 0.03546 0.03797 0.04488 0.04530 0.04818 0.05131 0.05477 0.05859 0.05913 0.06480 0.07138 0.07563 0.09820 0.10181 0.10432 0.10625 0.10771 0.11305 0.11347 0.11516 0.11979 0.12077 0.12183 0.12549 0.13447 0.13698 0.14139 0.15510 0.15696 0.16322 0.18318 0.18800 0.19048 0.19437 0.20283 0.21453 0.21723 0.22603 0.22918 0.23040 0.23537 0.23630 0.23783 0.23927 0.24619 0.25131 0.26827 0.27175 0.28964 0.30683 0.31277 0.31533 0.31707 0.31740 0.32383 0.32533 0.32905 0.33226 0.33262 0.33333 0.33652 0.33770 0.34192 0.35022 0.35967 0.36071 0.36239 0.36420 0.37012 0.37511 0.37887 0.38466 0.39400 0.39540 0.41907 0.42223 0.43997 0.44653 0.45698 0.46644 0.46733 0.47468 0.50397 0.50938 0.58153 0.75317 Angle between quadratic step and forces= 71.49 degrees. 1 2 0.00090482 0.00000040 0.00000014 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 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 3.33173 2.55351 2.57581 2.56303 2.67174 2.71953 2.66195 2.63529 2.61062 2.40015 2.64992 2.46925 2.62611 2.87839 2.06752 2.06538 2.86808 2.07609 2.07429 2.65913 2.64560 2.89198 2.07077 2.07074 2.63565 2.84071 2.62463 2.04647 2.62186 2.04317 2.57096 2.03115 2.06482 2.06725 2.06986 2.03629 2.62892 2.04635 2.03894 1.98650 2.22841 2.19643 1.85828 2.13996 1.84768 2.05305 2.02087 2.20925 1.96767 1.94602 1.86903 1.89893 1.89445 1.88522 1.89437 1.91586 1.90289 1.92042 1.94380 1.88643 2.12118 2.08990 2.06893 1.97457 1.89958 1.87452 1.92645 1.92148 1.86321 2.10673 2.09035 2.08590 2.11263 2.07566 2.09489 2.08147 2.09951 2.10219 1.84299 2.13781 2.30234 1.94312 1.93678 1.93648 1.88356 1.87908 1.88231 1.94682 2.12221 2.21411 1.85513 1.85904 1.96753 1.85203 1.95578 1.96586 2.08191 2.09715 2.10412 2.08167 2.08692 2.11459 1.92897 2.12283 2.23137 -1.21985 0.92215 2.98091 3.01363 0.91407 -1.14930 2.89339 -0.24209 -0.23432 2.91338 -3.12613 0.02483 0.00373 -3.12850 3.13167 -0.01917 0.00154 3.13388 3.05044 -0.09801 1.72585 -1.50247 -0.00602 -3.13776 0.00852 -3.13909 -0.89706 -3.06519 1.17056 2.25128 0.08314 -1.96428 -1.12989 1.01830 3.02929 0.96683 3.11503 -1.15716 3.05832 -1.07667 0.93433 3.06978 -0.09317 0.01392 3.13414 -3.07316 0.06770 -0.01571 3.12515 1.08181 -3.10302 -1.01067 -1.05145 1.04691 3.13926 -3.10398 -1.00562 1.08673 -0.00551 3.13209 -3.12579 0.01181 -3.13163 -1.03964 1.04717 -0.01115 2.08085 -2.11553 0.00903 -3.13306 -3.13182 0.00928 3.14070 -0.00147 0.00310 -3.13907 -0.00754 3.14054 3.12344 -0.01167 3.14077 -0.00024 -0.00032 -3.14134 -0.00000 0.00002 0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00003 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -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 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00005 0.00003 0.00002 0.00004 -0.00004 0.00001 -0.00001 -0.00004 -0.00003 -0.00003 -0.00002 -0.00003 0.00004 -0.00001 -0.00003 0.00003 -0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00002 -0.00001 0.00003 -0.00010 -0.00001 0.00000 -0.00002 -0.00001 -0.00002 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00006 0.00001 -0.00001 -0.00000 0.00005 0.00001 -0.00002 0.00001 0.00001 -0.00013 -0.00005 -0.00001 0.00000 0.00011 0.00009 -0.00001 0.00004 0.00002 -0.00008 -0.00001 0.00003 0.00010 -0.00009 -0.00000 -0.00003 0.00004 -0.00003 0.00001 -0.00002 0.00004 -0.00001 0.00002 -0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00002 -0.00002 0.00002 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00003 -0.00002 0.00001 -0.00001 0.00004 0.00001 -0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00003 0.00010 -0.00003 0.00005 0.00060 0.00067 0.00059 0.00051 0.00024 0.00060 0.00033 0.00013 0.00006 0.00005 -0.00002 -0.00015 -0.00005 -0.00007 0.00002 0.00060 0.00090 -0.00161 -0.00162 0.00006 -0.00004 -0.00002 -0.00003 -0.00040 -0.00025 -0.00042 -0.00070 -0.00055 -0.00072 0.00015 0.00017 0.00022 0.00015 0.00017 0.00022 0.00014 0.00016 0.00021 -0.00002 0.00019 -0.00001 0.00019 -0.00003 -0.00000 -0.00003 0.00000 0.00009 0.00009 0.00009 0.00005 0.00006 0.00006 0.00001 0.00002 0.00001 0.00003 0.00005 -0.00017 -0.00016 -0.00027 -0.00027 -0.00025 -0.00006 -0.00007 -0.00005 0.00005 0.00004 0.00002 0.00001 0.00003 -0.00001 0.00002 -0.00003 -0.00002 -0.00001 0.00006 0.00007 -0.00007 -0.00003 -0.00006 -0.00002 -0.00000 0.00005 0.00003 0.00002 0.00004 -0.00004 0.00001 -0.00001 -0.00004 -0.00003 -0.00003 -0.00002 -0.00003 0.00004 -0.00001 -0.00003 0.00003 -0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00002 -0.00001 0.00003 -0.00010 -0.00001 0.00000 -0.00002 -0.00001 -0.00002 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00006 0.00001 -0.00001 -0.00000 0.00005 0.00001 -0.00002 0.00001 0.00001 -0.00013 -0.00005 -0.00001 0.00000 0.00011 0.00009 -0.00001 0.00004 0.00002 -0.00008 -0.00001 0.00003 0.00010 -0.00009 -0.00000 -0.00003 0.00004 -0.00003 0.00001 -0.00002 0.00004 -0.00001 0.00002 -0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00002 -0.00002 0.00002 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00003 -0.00002 0.00001 -0.00001 0.00004 0.00001 -0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00003 0.00010 -0.00003 0.00005 0.00060 0.00067 0.00059 0.00051 0.00024 0.00060 0.00033 0.00013 0.00006 0.00005 -0.00002 -0.00015 -0.00005 -0.00007 0.00002 0.00060 0.00090 -0.00161 -0.00162 0.00006 -0.00004 -0.00002 -0.00003 -0.00040 -0.00025 -0.00042 -0.00070 -0.00055 -0.00072 0.00015 0.00017 0.00022 0.00015 0.00017 0.00022 0.00014 0.00016 0.00021 -0.00002 0.00019 -0.00001 0.00019 -0.00003 -0.00000 -0.00003 0.00000 0.00009 0.00009 0.00009 0.00005 0.00006 0.00006 0.00001 0.00002 0.00001 0.00003 0.00005 -0.00017 -0.00016 -0.00027 -0.00027 -0.00025 -0.00006 -0.00007 -0.00005 0.00005 0.00004 0.00002 0.00001 0.00003 -0.00001 0.00002 -0.00003 -0.00002 -0.00001 0.00006 0.00007 -0.00007 -0.00003 -0.00006 -0.00002 3.33173 2.55356 2.57584 2.56305 2.67178 2.71949 2.66196 2.63528 2.61057 2.40012 2.64989 2.46923 2.62608 2.87842 2.06750 2.06535 2.86811 2.07608 2.07429 2.65915 2.64559 2.89200 2.07075 2.07073 2.63568 2.84061 2.62461 2.04647 2.62184 2.04316 2.57094 2.03114 2.06481 2.06723 2.06984 2.03629 2.62889 2.04634 2.03894 1.98656 2.22842 2.19641 1.85828 2.14001 1.84768 2.05303 2.02088 2.20926 1.96755 1.94597 1.86902 1.89893 1.89456 1.88531 1.89437 1.91590 1.90291 1.92034 1.94378 1.88646 2.12128 2.08980 2.06893 1.97454 1.89961 1.87449 1.92646 1.92146 1.86325 2.10673 2.09037 2.08590 2.11263 2.07567 2.09488 2.08146 2.09952 2.10220 1.84299 2.13781 2.30235 1.94312 1.93676 1.93646 1.88358 1.87909 1.88233 1.94683 2.12221 2.21411 1.85510 1.85902 1.96754 1.85202 1.95582 1.96586 2.08191 2.09716 2.10412 2.08166 2.08691 2.11462 1.92896 2.12281 2.23140 -1.21976 0.92212 2.98095 3.01423 0.91473 -1.14871 2.89390 -0.24185 -0.23373 2.91371 -3.12600 0.02489 0.00378 -3.12851 3.13153 -0.01923 0.00146 3.13390 3.05103 -0.09711 1.72424 -1.50409 -0.00596 -3.13780 0.00850 -3.13912 -0.89746 -3.06545 1.17014 2.25058 0.08259 -1.96500 -1.12974 1.01847 3.02951 0.96699 3.11520 -1.15694 3.05846 -1.07651 0.93453 3.06976 -0.09299 0.01390 3.13434 -3.07319 0.06770 -0.01574 3.12515 1.08190 -3.10293 -1.01058 -1.05139 1.04697 3.13931 -3.10397 -1.00561 1.08674 -0.00548 3.13214 -3.12597 0.01165 -3.13190 -1.03991 1.04691 -0.01121 2.08078 -2.11558 0.00907 -3.13302 -3.13180 0.00929 3.14073 -0.00149 0.00312 -3.13910 -0.00756 3.14053 3.12350 -0.01160 3.14070 -0.00026 -0.00039 -3.14135 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000005 0.003432 0.000905 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.403835e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2141.0405068225 38 38 38 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 -0.0426227917 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 5.188899 0.000000 6.085690 2.171903 0.000000 6.113204 2.169656 2.173399 0.000000 7.555367 6.513957 4.624965 5.901494 0.000000 8.123519 5.849474 4.009740 4.363329 2.905332 0.000000 5.954552 4.230051 2.982512 2.914267 3.521875 2.292803 0.000000 10.020829 7.515586 5.833214 5.666760 4.799726 2.222986 4.091265 0.000000 6.767325 4.851379 3.103544 3.690275 2.446180 1.408642 1.270105 3.573819 0.000000 6.696787 5.110749 3.224677 4.554140 1.413823 2.484179 2.497817 4.674003 1.523177 0.000000 7.227945 7.133970 5.495166 6.479315 1.439111 3.557731 3.767110 5.271296 3.018425 2.390244 0.000000 4.554491 3.675595 2.981473 2.991548 4.019627 3.614761 1.402278 5.486128 2.345049 2.936237 4.060122 0.000000 8.567737 8.622126 6.895938 7.897338 2.400723 4.464333 5.136224 5.746457 4.296392 3.694407 1.517722 5.543402 0.000000 4.022477 2.378114 2.378366 2.380885 4.949506 4.560551 2.451634 6.424721 3.308661 3.677349 5.201217 1.407150 6.715466 0.000000 4.022602 4.790318 4.288466 4.303299 4.269326 4.408529 2.423680 6.202171 3.190665 3.551384 3.834598 1.399991 5.231109 2.412993 0.000000 2.724966 2.712689 3.445022 3.459993 5.883753 5.882272 3.723432 7.772384 4.569682 4.712323 5.966001 2.435101 7.466924 1.394726 2.788486 0.000000 9.261659 6.740407 4.705477 5.395688 2.976628 1.394534 3.607635 2.260027 2.516028 2.950885 3.911193 4.849983 4.469660 5.696403 5.626932 7.007554 0.000000 9.689321 9.191475 7.330688 8.160284 2.973548 4.156092 5.415676 4.874971 4.480507 4.222279 2.543742 6.152934 1.530368 7.385298 6.030694 8.323999 3.892507 0.000000 8.726643 6.453872 4.872686 4.626251 4.149879 1.381479 2.818941 1.306672 2.484342 3.797759 4.529532 4.205146 5.290588 5.184775 4.929283 6.510516 2.223895 4.738564 0.000000 5.223858 1.351257 1.363059 1.356297 5.370977 4.540720 2.891340 6.251836 3.534561 3.969695 5.962643 2.517985 7.440736 1.503239 3.793508 2.504132 5.513821 7.930254 5.148048 0.000000 2.732155 4.969561 4.960997 4.983904 5.317473 5.759707 3.700837 7.583819 4.479820 4.609543 4.812709 2.427861 6.157239 2.789019 1.388892 2.420238 6.945619 7.140628 6.303460 4.292162 0.000000 1.763077 4.100056 4.607186 4.630367 6.028305 6.370819 4.191695 8.262675 5.028140 5.091042 5.787721 2.791420 7.210221 2.400379 2.398876 1.387428 7.534484 8.203306 6.971002 3.775986 1.391163 0.000000 10.317500 7.664432 5.736309 6.065954 4.209455 2.194490 4.449237 1.389676 3.571109 4.263314 4.945338 5.802333 5.286475 6.684178 6.558888 8.035005 1.360492 4.370413 2.152055 6.435349 7.925358 8.565093 0.000000 5.702699 4.671302 3.099519 4.489999 2.080788 3.390292 2.634128 5.606513 2.142711 1.094082 2.625044 2.500835 4.061200 3.086686 2.955909 3.893699 4.025113 4.889768 4.601204 3.649582 3.786308 4.177069 5.315284 0.000000 7.263162 4.976573 2.904940 4.568855 2.025222 2.797575 3.135148 4.868632 2.138577 1.092952 3.302203 3.623328 4.425707 4.049456 4.452490 5.110783 2.906700 4.823200 4.157428 3.963751 5.431917 5.701992 4.250660 1.769516 0.000000 7.010815 6.930820 5.409994 6.026322 2.085088 3.124479 3.154307 4.703613 2.634555 2.604105 1.098619 3.558472 2.157024 4.858187 3.272437 5.689437 3.783002 2.760907 3.849748 5.684831 4.404091 5.487798 4.661493 2.865845 3.633012 0.000000 6.461390 6.962909 5.533051 6.604796 2.075077 4.358507 4.052330 6.226481 3.519284 2.694176 1.097669 3.960958 2.173143 4.976627 3.514747 5.507864 4.829158 3.498258 5.365862 5.905347 4.225148 5.173021 5.941897 2.467963 3.606319 1.777785 0.000000 8.938766 8.960056 7.184083 8.433989 2.622366 5.107832 5.822704 6.474275 4.890457 3.987142 2.139694 6.153141 1.095806 7.196600 5.896248 7.889869 4.920480 2.170411 6.077876 7.857468 6.716606 7.663974 5.822404 4.302233 4.532888 3.055165 2.504968 0.000000 8.530183 9.182671 7.611428 8.476029 3.330818 5.240374 5.640643 6.439976 4.988392 4.495740 2.121090 5.899116 1.095791 7.119968 5.332035 7.740130 5.405467 2.166795 5.927006 8.012015 6.126116 7.291626 6.142685 4.688844 5.333787 2.495470 2.430992 1.758929 0.000000 4.878493 5.759494 5.010610 5.020284 4.010845 4.208572 2.634326 5.837640 3.194627 3.619126 3.289453 2.144623 4.536453 3.392538 1.082944 3.871395 5.391011 5.273135 4.627514 4.659750 2.146435 3.383121 6.229506 3.234754 4.646827 2.550606 3.100298 5.324667 4.522235 0.000000 2.862215 2.348861 3.680256 3.694377 6.720432 6.685488 4.600622 8.552742 5.406978 5.488168 6.919205 3.415068 8.422791 2.153041 3.869680 1.081202 7.751576 9.286842 7.322806 2.706730 3.399245 2.148082 8.783063 4.673113 5.723575 6.704939 6.440756 8.779656 8.734368 4.952594 0.000000 9.319455 6.823507 4.684481 5.783043 2.559190 2.170292 4.067196 3.316304 2.840606 2.693793 3.752489 5.131019 4.245132 5.877316 5.887534 7.118008 1.074836 3.832170 3.250447 5.678878 7.121049 7.649812 2.227083 3.775667 2.401512 3.928995 4.598915 4.462768 5.280946 5.713373 7.815586 0.000000 9.943834 8.878933 6.891936 7.833386 2.696434 3.687719 5.284105 4.370863 4.192803 3.891714 2.832079 6.155563 2.180030 7.290523 6.275620 8.331687 3.109804 1.092656 4.380142 7.634960 7.451674 8.388746 3.610586 4.728515 4.275871 3.136440 3.852431 2.527196 3.081901 5.651257 9.233680 2.923608 0.000000 10.618765 10.275449 8.399463 9.249393 3.962045 5.182107 6.501279 5.657632 5.571361 5.268626 3.490223 7.221828 2.176455 8.461429 7.026910 9.367136 4.793828 1.093941 5.674111 9.020588 8.085657 9.186960 5.113782 5.911568 5.816859 3.759928 4.328108 2.520819 2.501739 6.221573 10.334856 4.689919 1.768098 0.000000 9.548132 9.069557 7.304372 7.842467 3.368184 3.835786 5.045438 4.293157 4.271680 4.383361 2.796298 5.865749 2.177283 7.179892 5.714719 8.156347 3.807037 1.095322 4.134359 7.759232 6.892569 8.017855 4.086356 5.054961 5.092409 2.562410 3.785658 3.083766 2.531529 4.868969 9.157237 4.045655 1.766325 1.769450 0.000000 8.269305 6.263805 4.989632 4.322431 4.735651 2.151600 2.616732 2.134880 2.780027 4.251997 4.897457 3.891103 5.767479 4.883342 4.535910 6.144370 3.250823 5.348466 1.077559 4.972410 5.866852 6.545266 3.205891 4.862055 4.745715 4.047944 5.613763 6.642862 6.255656 4.246530 6.973986 4.230619 5.164915 6.290589 4.620186 0.000000 2.875294 6.023246 6.013667 6.039687 5.825882 6.494721 4.569323 8.247785 5.273470 5.333308 5.084372 3.407334 6.270795 3.871900 2.147751 3.400975 7.653531 7.335758 6.994872 5.375029 1.082882 2.154005 8.605697 4.516395 6.228255 4.686522 4.400447 6.835194 6.051404 2.474871 4.292940 7.822269 7.788092 8.195719 7.081217 6.536794 0.000000 11.360866 8.580436 6.612463 7.014134 4.936844 3.250608 5.518363 2.160553 4.597174 5.134146 5.710817 6.861773 5.838715 7.713668 7.611802 9.066440 2.194638 4.755507 3.175177 7.393938 8.974146 9.613526 1.078961 6.214352 5.008318 5.527607 6.738917 6.273653 6.718065 7.257417 9.789829 2.741031 3.901416 5.320953 4.568919 4.192373 9.638995 0.000000 C15H15ClF3N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3454800 0.1481304 0.1167432 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= 604 RedAO= T EigKep= 1.45D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 9.61D-07 NBFU= 602 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= 621 621 621 621 621 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1580.21609498208 -1580.21609498 1 1.574857823479e+03 -7.997409384713e+03 2.701339586782e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774070521 LenY= 3773676765 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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. 11773 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3774873600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 790000000 NMat= 114 IRICut= 285 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 4.57D-14 1.00D-09 XBig12= 2.82D+02 6.02D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 4.57D-14 1.00D-09 XBig12= 3.92D+01 1.19D+00. 114 vectors produced by pass 2 Test12= 4.57D-14 1.00D-09 XBig12= 4.10D-01 5.45D-02. 114 vectors produced by pass 3 Test12= 4.57D-14 1.00D-09 XBig12= 2.19D-03 4.47D-03. 114 vectors produced by pass 4 Test12= 4.57D-14 1.00D-09 XBig12= 6.19D-06 2.59D-04. 102 vectors produced by pass 5 Test12= 4.57D-14 1.00D-09 XBig12= 1.27D-08 1.24D-05. 52 vectors produced by pass 6 Test12= 4.57D-14 1.00D-09 XBig12= 1.91D-11 4.97D-07. 3 vectors produced by pass 7 Test12= 4.57D-14 1.00D-09 XBig12= 2.54D-14 1.73D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 727 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 291.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 379.666 43.438 265.465 6.412 -6.853 228.328 392.838 41.307 294.363 7.693 -9.445 270.005 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT89284.400S Mon Dec 13 04:12:50 2021 3.40821445e-01 2.32773503e+00 7.97245581e-01 3.79666302e+02 4.34384648e+01 2.65464608e+02 6.41168876e+00 -6.85311685e+00 2.28327648e+02 -11.5556 -3.9553 -0.0013 0.0015 0.0016 10.3676 19.7403 28.9706 31.8612 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.2415 28.2915 31.6114 36.6693 39.7104 47.6141 72.1977 77.9659 117.4718 123.2930 137.6675 147.8497 175.5887 189.4701 210.0330 254.5250 264.7726 283.5000 298.8644 327.3732 347.1881 358.7610 366.6136 372.6868 438.3191 475.4119 488.9530 505.5912 512.9586 537.3907 589.1139 613.8864 618.6135 648.8556 660.9543 664.8647 679.6863 713.6524 752.2110 766.2788 771.6212 785.3660 845.7778 853.7486 862.6705 882.0629 886.7969 906.3642 913.9836 915.0569 945.5296 982.3308 986.4048 1030.9302 1051.1598 1057.6214 1065.7522 1079.3751 1085.1272 1117.0307 1119.1227 1122.3803 1124.6114 1147.8796 1168.0962 1172.4411 1230.0950 1262.0929 1267.5489 1283.3218 1286.7157 1306.1390 1312.5193 1321.3346 1322.0987 1336.1908 1373.4616 1398.7755 1409.2743 1420.6348 1437.3025 1439.7903 1465.3536 1483.1926 1485.3631 1492.1535 1500.9754 1509.8773 1512.5716 1561.8214 1598.0822 1634.5680 1726.8269 2985.5329 3016.6439 3020.0082 3031.7409 3042.3706 3054.8557 3080.1710 3092.8748 3096.7186 3193.7806 3206.5857 3219.8015 3246.1430 3270.3373 3298.6076 5.3798 4.6943 6.5596 5.9031 5.3082 16.3477 3.4121 2.8200 4.0221 5.3064 8.1224 6.1126 2.6447 4.7863 2.2581 5.5144 9.7539 5.7699 2.4278 3.2077 11.9757 6.3439 3.2782 3.3681 4.3979 7.3948 4.2262 4.3352 6.0726 4.3446 6.8874 6.2320 3.7465 6.0658 4.4029 4.2244 6.5637 5.6796 1.2370 2.7069 1.6415 5.7421 1.4679 1.8363 5.0023 2.4470 1.3955 1.4509 2.1172 5.9931 1.3476 1.3485 5.1935 2.2978 9.4228 6.0524 2.1975 1.7845 8.6811 3.3911 3.3295 1.6973 2.3428 2.5677 1.5057 1.8697 4.0416 2.3844 2.1363 1.1737 1.2196 1.4626 1.3983 5.3714 5.0244 1.7881 1.3569 1.2913 1.2953 5.0227 1.9314 2.0078 1.0724 1.0847 1.0452 1.0688 3.0451 2.5491 1.1428 4.7198 7.9352 6.2237 11.2034 1.0564 1.0759 1.0398 1.0880 1.0606 1.1013 1.1014 1.1054 1.1014 1.0895 1.0961 1.0927 1.0962 1.0992 1.1039 0.0012 0.0022 0.0039 0.0047 0.0049 0.0218 0.0105 0.0101 0.0327 0.0475 0.0907 0.0787 0.0480 0.1012 0.0587 0.2105 0.4029 0.2732 0.1278 0.2025 0.8505 0.4811 0.2596 0.2756 0.4978 0.9847 0.5953 0.6529 0.9414 0.7392 1.4083 1.3837 0.8447 1.5047 1.1333 1.1002 1.7866 1.7043 0.4124 0.9365 0.5758 2.0867 0.6187 0.7886 2.1934 1.1217 0.6466 0.7022 1.0421 2.9567 0.7099 0.7667 2.9773 1.4389 6.1343 3.9888 1.4706 1.2250 6.0226 2.4930 2.4569 1.2597 1.7458 1.9934 1.2104 1.5143 3.6031 2.2377 2.0223 1.1389 1.1897 1.4701 1.4193 5.5254 5.1744 1.8810 1.5081 1.4886 1.5157 5.9725 2.3509 2.4522 1.3567 1.4059 1.3587 1.4020 4.0420 3.4239 1.5405 6.7832 11.9401 9.7973 19.6833 5.5480 5.7687 5.5877 5.8918 5.7839 6.0555 6.1569 6.2303 6.2231 6.5478 6.6405 6.6742 6.8058 6.9264 7.0768 0.1113 0.0631 2.2875 2.3061 0.8677 0.6116 0.7168 2.5909 0.8236 0.1411 0.8619 0.7296 3.6511 1.1573 2.2856 6.5509 2.6194 0.1716 3.9027 4.5202 0.7882 8.7943 1.8213 3.4222 10.8348 14.2323 1.5484 1.5897 13.3391 32.3032 12.1010 3.4346 3.1764 23.4253 30.0096 27.5222 11.8317 77.7473 63.6143 2.2575 2.9726 67.9825 35.4216 46.4284 32.4483 16.1787 0.6384 45.8022 32.3309 6.6563 12.9709 3.6262 77.8996 65.5101 316.2202 305.0197 10.3089 100.7606 189.2622 97.3985 158.6118 153.7027 39.8040 13.5502 18.4225 7.5259 344.1885 236.9904 210.8520 7.2824 1.9667 56.3163 32.7700 131.3543 292.7010 139.3450 6.3615 27.1215 4.5223 329.6461 25.5709 16.6602 2.5871 10.8712 15.4714 21.7167 465.1227 11.0245 7.3242 0.3579 12.1577 23.3110 712.6768 53.7782 4.4654 43.8991 98.9817 29.6789 25.9031 78.8942 11.6751 54.0545 1.0048 0.0698 3.8272 4.5305 9.7978 7.5379 0.08 -0.08 -0.06 -0.05 0.04 0.11 -0.05 0.10 0.05 -0.02 0.01 0.10 -0.02 -0.04 0.02 0.03 0.04 -0.06 0.03 0.03 -0.04 0.02 0.10 -0.09 0.03 0.03 -0.04 0.03 0.02 -0.04 -0.13 -0.02 0.01 0.04 0.01 -0.03 -0.17 -0.08 0.11 0.01 0.01 0.02 0.08 -0.01 -0.08 0.03 -0.01 0.01 0.04 -0.02 -0.05 -0.18 -0.14 0.22 0.01 0.11 -0.08 -0.02 0.04 0.07 0.09 -0.04 -0.08 0.06 -0.04 -0.04 0.04 0.02 -0.07 0.01 0.07 -0.07 0.10 0.00 -0.04 -0.20 -0.01 -0.00 -0.14 0.01 -0.05 -0.10 -0.08 0.12 -0.26 -0.07 0.09 0.09 -0.01 -0.11 0.01 -0.01 0.04 0.06 -0.08 -0.03 -0.10 -0.14 0.25 -0.21 -0.17 0.28 -0.25 -0.15 0.21 0.00 0.16 -0.09 0.12 -0.06 -0.12 0.04 -0.01 -0.07 -0.02 0.02 -0.05 -0.03 0.06 0.08 -0.04 0.07 0.05 -0.01 0.01 0.08 0.00 -0.07 0.01 -0.01 -0.06 -0.06 -0.01 -0.00 -0.03 0.05 -0.12 -0.09 -0.02 -0.05 -0.03 -0.03 -0.10 -0.00 0.08 -0.03 0.07 -0.02 0.00 -0.02 0.17 0.08 0.15 -0.02 0.02 0.02 -0.02 -0.01 -0.05 -0.03 0.03 0.01 -0.04 -0.03 -0.10 0.09 0.23 0.14 0.05 -0.12 -0.05 -0.03 0.04 0.06 -0.02 -0.00 -0.05 -0.02 0.01 -0.03 -0.01 -0.06 -0.12 -0.02 -0.14 0.04 -0.09 -0.13 -0.03 0.02 0.01 0.04 0.14 -0.13 0.08 0.23 0.03 0.17 0.24 0.10 0.20 -0.02 -0.02 -0.07 -0.03 0.05 0.03 -0.09 0.02 -0.12 0.03 0.21 0.09 0.15 0.31 0.22 0.02 0.29 0.11 0.09 -0.17 -0.02 -0.02 -0.01 -0.08 -0.02 -0.05 -0.15 -0.06 0.06 -0.09 0.08 0.04 0.06 0.08 -0.00 0.09 0.06 -0.04 0.10 0.02 -0.09 0.06 -0.03 -0.00 -0.01 -0.01 -0.08 0.04 -0.11 0.30 -0.13 -0.01 -0.07 0.04 -0.01 -0.11 0.06 0.08 -0.07 0.09 -0.02 -0.05 0.03 0.07 -0.09 -0.00 0.01 -0.01 0.03 -0.06 -0.06 0.01 -0.00 0.02 -0.01 -0.03 -0.05 -0.02 0.12 -0.09 -0.14 -0.08 0.21 -0.08 0.06 -0.01 0.07 -0.07 -0.02 -0.03 -0.04 0.02 -0.04 -0.08 0.13 -0.09 0.00 -0.15 0.09 -0.05 -0.13 0.04 0.17 -0.06 0.10 0.05 -0.07 0.17 -0.04 -0.12 -0.01 0.11 -0.07 0.04 -0.08 -0.09 0.01 0.02 0.05 -0.01 0.01 -0.20 0.03 0.08 -0.11 -0.19 0.11 -0.10 -0.20 0.23 -0.06 -0.14 -0.10 0.30 -0.09 -0.11 -0.02 -0.05 -0.09 0.16 -0.12 0.00 0.00 -0.09 0.15 -0.06 -0.06 0.16 -0.11 0.07 0.07 -0.05 0.02 -0.10 0.07 -0.04 -0.02 0.02 -0.01 0.02 -0.07 0.13 0.05 -0.00 -0.08 -0.03 0.01 0.05 -0.09 0.07 0.01 -0.11 0.03 -0.08 0.01 -0.05 0.11 -0.07 0.09 -0.02 0.05 -0.05 0.03 -0.04 -0.03 0.14 0.05 -0.03 -0.02 -0.09 0.10 -0.09 -0.15 0.12 0.12 0.06 -0.04 -0.01 0.10 -0.06 0.01 -0.04 -0.01 0.08 0.00 -0.01 -0.00 -0.05 0.09 -0.13 -0.10 0.09 0.03 -0.11 0.10 0.03 -0.20 -0.01 -0.08 -0.07 0.00 -0.16 0.03 0.15 -0.03 -0.08 0.05 -0.09 -0.08 -0.03 0.20 0.08 -0.03 -0.08 -0.16 0.16 -0.11 -0.15 0.17 0.20 -0.11 0.17 0.15 -0.25 0.05 0.13 0.13 -0.11 0.05 -0.08 0.00 0.10 -0.08 0.14 -0.19 -0.09 0.09 0.13 0.03 0.02 0.07 -0.01 -0.05 -0.05 0.12 -0.08 -0.00 0.08 0.02 -0.08 0.00 -0.00 -0.01 0.01 -0.10 -0.07 -0.09 0.08 0.04 0.03 -0.03 -0.06 0.08 0.02 -0.09 0.02 -0.02 -0.15 0.01 -0.09 -0.08 0.06 0.03 -0.02 0.01 -0.04 -0.02 -0.00 -0.10 -0.12 -0.02 0.01 0.03 0.03 0.04 0.03 -0.05 0.04 0.22 -0.07 0.03 -0.00 0.03 -0.04 -0.00 -0.03 -0.05 -0.07 -0.04 0.01 0.02 -0.03 0.09 0.07 0.08 0.03 -0.15 0.12 0.05 -0.06 -0.13 -0.07 -0.15 0.08 -0.05 -0.29 0.23 0.11 -0.02 0.01 -0.02 -0.12 -0.00 -0.14 -0.17 -0.02 0.05 0.09 0.09 0.02 0.04 0.00 0.11 0.33 -0.01 0.09 0.29 -0.22 -0.05 0.23 -0.11 0.02 -0.04 -0.05 -0.06 -0.09 -0.03 0.12 0.11 0.04 -0.05 -0.15 -0.09 0.16 0.38 -0.33 -0.18 -0.37 0.51 -0.08 -0.19 -0.05 0.02 0.05 -0.02 0.02 0.04 -0.01 0.01 0.09 0.02 -0.00 0.01 -0.03 0.02 0.06 -0.05 0.02 0.06 -0.03 0.04 0.08 -0.01 0.02 0.09 -0.04 0.02 0.03 0.00 0.02 0.06 -0.02 0.03 0.10 0.02 -0.00 -0.00 -0.04 0.03 0.01 0.00 0.03 -0.07 0.02 -0.00 0.04 0.02 -0.01 -0.02 -0.01 0.01 0.04 0.01 -0.01 -0.02 -0.02 0.02 -0.01 -0.05 0.02 0.08 -0.06 0.01 0.05 0.03 0.05 0.08 -0.05 0.04 0.13 -0.10 -0.01 0.03 -0.01 0.04 0.07 -0.04 0.04 0.14 0.03 -0.02 -0.05 -0.07 0.05 0.00 -0.02 0.00 -0.12 -0.01 0.01 -0.09 0.07 0.07 -0.07 0.04 -0.02 0.06 -0.02 0.01 0.04 -0.03 0.02 -0.03 -0.01 0.01 -0.00 -0.03 0.01 0.00 -0.02 0.02 -0.01 -0.02 0.02 -0.01 0.08 0.00 0.06 -0.00 0.01 0.00 -0.01 0.02 -0.01 0.03 -0.05 0.00 -0.00 -0.01 0.01 0.03 -0.04 0.03 0.06 -0.03 0.02 -0.01 0.01 -0.00 0.02 -0.08 -0.05 -0.01 0.01 -0.00 -0.01 0.01 -0.00 -0.01 0.01 -0.00 -0.09 0.21 -0.07 0.04 -0.20 0.06 0.06 -0.15 0.04 -0.02 0.01 -0.01 -0.01 0.01 -0.00 -0.01 0.01 -0.00 -0.07 0.18 -0.07 0.05 -0.09 0.04 0.00 -0.05 0.02 0.09 -0.07 0.04 0.04 0.01 0.00 0.03 0.03 -0.08 -0.03 -0.14 -0.16 -0.01 0.01 -0.00 -0.01 0.01 -0.00 -0.15 0.36 -0.12 0.06 -0.10 0.22 0.03 -0.21 -0.06 0.05 -0.38 0.12 0.14 -0.33 0.11 -0.01 0.01 -0.00 -0.12 0.31 -0.12 -0.02 0.02 0.04 0.04 -0.01 0.00 0.04 -0.01 0.01 0.03 -0.05 0.02 -0.01 -0.01 0.02 -0.00 0.04 -0.02 0.01 -0.04 -0.02 0.00 -0.05 0.03 0.00 0.03 -0.04 0.03 0.05 -0.05 -0.05 0.09 0.13 0.02 -0.05 -0.05 -0.11 -0.00 0.16 0.01 -0.03 -0.02 0.02 -0.06 -0.08 0.01 -0.01 -0.01 -0.02 0.11 -0.03 -0.01 0.03 -0.12 0.01 -0.06 0.01 0.03 -0.02 0.00 0.01 -0.05 -0.07 0.00 -0.02 -0.02 -0.01 0.06 0.01 0.01 0.10 -0.10 0.11 0.03 -0.05 0.02 0.19 0.11 -0.10 0.12 0.23 -0.24 -0.21 0.21 -0.10 0.13 0.36 0.02 -0.08 -0.11 0.00 0.01 0.02 -0.03 0.19 -0.05 0.01 -0.14 -0.36 -0.06 -0.05 -0.04 0.12 0.29 -0.19 0.02 -0.14 0.02 0.01 -0.05 -0.09 -0.02 0.10 0.01 0.07 -0.02 0.00 0.01 0.02 -0.02 0.01 0.01 -0.01 0.01 0.08 -0.04 -0.05 -0.13 -0.05 0.04 -0.13 0.05 0.02 0.02 -0.03 -0.10 0.08 0.05 0.03 -0.09 0.01 -0.01 -0.09 0.01 -0.08 -0.16 -0.09 0.02 0.04 -0.00 -0.01 -0.07 0.02 0.01 0.05 0.03 0.04 0.04 -0.01 0.01 0.04 0.04 0.01 0.04 0.04 -0.08 0.13 -0.08 -0.03 -0.10 0.05 0.01 0.04 -0.01 0.05 0.03 0.00 0.04 0.03 0.02 -0.08 0.17 0.05 -0.03 -0.05 0.03 -0.01 -0.08 0.02 -0.20 -0.19 -0.10 -0.02 -0.20 -0.19 0.02 -0.20 0.06 0.06 -0.01 0.14 0.06 0.04 -0.03 -0.00 0.03 0.06 0.04 0.05 0.04 -0.10 -0.00 -0.28 -0.04 0.17 0.12 -0.15 0.37 -0.17 -0.03 -0.21 0.05 0.07 0.02 -0.01 -0.12 0.32 0.04 0.00 -0.00 0.00 -0.02 0.03 0.07 -0.00 0.19 -0.04 -0.01 -0.15 0.11 0.03 -0.02 -0.05 0.01 -0.01 -0.04 0.02 -0.04 -0.06 -0.06 -0.01 0.03 0.01 -0.02 -0.07 0.04 -0.01 -0.08 0.00 -0.00 -0.03 0.01 -0.02 -0.03 -0.01 -0.02 0.03 0.05 -0.07 -0.17 -0.05 0.09 0.20 0.06 -0.09 -0.19 0.03 0.03 -0.00 -0.00 -0.00 -0.01 -0.05 -0.03 -0.02 0.01 -0.01 -0.03 -0.07 0.11 0.25 0.00 0.00 0.00 -0.01 0.03 0.04 0.04 -0.01 -0.09 0.06 -0.02 -0.08 -0.02 0.02 -0.04 0.01 -0.00 -0.04 -0.00 -0.09 0.06 -0.02 0.02 0.09 -0.10 0.16 0.37 0.09 -0.14 -0.31 0.07 0.05 -0.01 0.04 -0.07 -0.09 -0.02 -0.03 0.09 -0.02 0.11 -0.04 -0.07 -0.07 -0.05 -0.12 0.19 0.45 -0.00 0.05 0.09 -0.07 0.15 0.03 -0.14 -0.13 0.03 -0.11 0.13 -0.10 -0.11 -0.04 -0.02 -0.02 -0.00 0.07 0.09 -0.05 0.15 0.04 -0.04 0.16 0.18 0.10 -0.07 0.07 -0.03 0.18 0.03 0.03 0.15 -0.06 -0.07 -0.04 0.04 -0.05 0.01 -0.02 -0.01 -0.02 0.08 -0.08 -0.09 0.01 -0.07 -0.05 0.09 -0.09 -0.16 0.01 -0.05 0.03 -0.06 0.09 -0.05 0.20 0.04 0.09 -0.05 -0.04 -0.05 0.01 -0.07 -0.10 0.03 -0.06 -0.11 0.06 0.05 -0.10 0.01 0.08 0.14 0.03 0.07 0.18 -0.14 -0.16 -0.02 -0.02 -0.08 -0.14 0.00 -0.03 -0.01 0.04 -0.01 0.01 -0.02 -0.08 -0.01 0.11 -0.09 -0.19 -0.07 -0.10 0.05 -0.09 0.05 -0.13 -0.03 0.14 0.03 -0.10 0.18 -0.09 0.28 0.07 0.16 -0.01 -0.06 -0.08 0.02 0.08 -0.22 0.04 -0.08 0.16 0.11 0.15 -0.02 0.09 0.08 -0.02 0.10 -0.08 0.05 -0.12 -0.02 0.06 -0.06 -0.01 0.04 -0.07 0.10 0.03 -0.03 -0.01 -0.01 -0.07 0.02 0.06 -0.12 -0.04 0.10 -0.02 -0.04 0.06 -0.03 0.05 -0.05 0.02 0.03 -0.07 -0.01 0.00 -0.14 0.03 0.03 -0.10 0.01 -0.05 -0.19 -0.08 -0.03 0.01 -0.01 0.02 0.00 -0.03 -0.00 0.03 0.06 0.03 -0.05 0.07 -0.02 -0.14 0.05 -0.04 -0.13 -0.06 -0.03 -0.01 -0.12 -0.06 0.16 -0.18 -0.07 0.07 0.04 -0.06 0.08 -0.02 -0.06 0.12 0.01 0.20 -0.13 0.08 -0.07 -0.20 0.05 0.07 -0.08 0.00 -0.08 -0.21 -0.11 -0.04 0.01 -0.18 0.22 0.23 0.06 0.13 -0.27 0.04 -0.29 0.11 -0.02 0.01 0.04 0.09 -0.02 -0.13 -0.06 -0.03 -0.04 -0.03 -0.06 0.02 0.03 0.06 -0.01 0.02 -0.03 0.02 0.02 -0.03 0.02 0.12 0.04 0.09 -0.03 0.10 0.01 -0.04 0.04 -0.01 0.07 -0.03 -0.01 -0.01 0.04 0.03 0.06 -0.01 0.05 -0.01 -0.09 -0.11 -0.04 0.02 -0.01 0.01 -0.07 -0.00 -0.05 0.01 -0.01 -0.03 0.02 -0.01 -0.05 0.00 -0.01 -0.03 0.04 -0.01 -0.02 0.02 -0.04 0.04 0.06 0.01 -0.00 0.00 0.00 -0.03 0.02 -0.00 -0.04 0.00 -0.00 0.03 -0.05 -0.03 0.09 -0.06 0.03 0.04 -0.01 0.04 -0.19 -0.23 -0.09 0.05 -0.07 -0.34 0.06 -0.18 0.04 0.01 -0.01 0.09 -0.04 0.02 -0.01 -0.05 0.01 -0.02 -0.07 0.05 -0.02 0.15 -0.22 -0.32 -0.08 -0.06 0.36 -0.18 0.42 -0.18 0.06 0.10 0.03 -0.03 0.02 0.00 0.05 -0.12 -0.05 0.02 0.10 -0.03 -0.02 -0.09 0.03 -0.01 0.00 -0.00 -0.01 0.01 -0.00 -0.03 -0.09 0.11 -0.08 0.23 -0.12 0.01 0.03 -0.01 -0.03 -0.11 0.08 -0.02 0.07 -0.06 -0.02 -0.08 0.03 -0.05 -0.16 0.02 0.04 -0.03 0.03 0.03 -0.06 -0.05 0.06 -0.03 0.03 0.06 -0.03 0.02 0.07 -0.02 0.01 -0.01 0.15 -0.04 -0.05 0.08 -0.05 -0.10 0.07 -0.06 0.02 -0.03 0.02 0.05 -0.04 0.00 0.06 -0.02 0.00 0.03 -0.06 0.09 -0.03 -0.09 0.08 -0.03 -0.17 -0.05 -0.10 -0.25 0.04 -0.01 -0.18 -0.07 0.04 0.03 -0.08 0.15 -0.12 -0.10 0.06 -0.04 0.01 0.07 -0.03 0.01 0.01 0.23 -0.06 -0.29 0.24 0.09 0.08 0.26 -0.26 -0.01 -0.14 0.03 -0.15 0.08 -0.10 0.05 -0.04 -0.01 0.09 -0.18 0.19 0.04 0.06 0.02 -0.01 -0.04 0.02 0.00 0.03 -0.01 0.00 0.04 -0.02 -0.01 0.06 -0.04 -0.06 -0.01 -0.02 -0.01 0.01 0.05 -0.07 -0.03 -0.00 -0.05 -0.01 0.01 -0.09 -0.02 0.02 0.04 0.04 -0.05 0.01 0.00 0.06 0.02 0.01 0.01 0.04 0.00 0.02 0.04 -0.01 0.02 0.06 -0.02 -0.04 -0.06 -0.02 -0.01 0.05 -0.08 0.04 -0.07 -0.02 -0.02 0.02 0.01 0.01 0.06 -0.04 -0.04 0.07 -0.02 -0.04 -0.06 -0.03 0.00 -0.06 -0.11 0.09 -0.20 -0.01 0.00 0.02 0.03 -0.05 0.05 0.03 -0.05 0.05 -0.05 0.03 -0.07 0.05 0.04 0.04 0.00 0.02 0.06 -0.04 -0.05 -0.05 -0.02 -0.01 0.40 -0.35 -0.22 -0.10 -0.29 0.48 -0.11 0.33 -0.11 -0.09 -0.01 -0.03 0.05 -0.05 -0.06 -0.05 -0.04 0.02 0.05 -0.03 0.02 -0.00 -0.04 0.01 0.03 0.14 -0.04 0.03 0.12 -0.06 0.23 0.15 0.21 -0.06 -0.10 -0.01 -0.00 -0.14 0.06 -0.10 -0.03 -0.06 -0.05 -0.05 -0.01 0.09 0.03 -0.03 -0.03 0.04 -0.00 -0.01 -0.06 0.02 -0.07 -0.00 0.02 0.05 0.02 0.01 -0.02 -0.06 0.02 0.04 0.03 0.02 -0.08 -0.11 -0.03 -0.08 0.07 -0.06 -0.09 -0.06 -0.04 0.05 0.05 -0.01 -0.02 -0.03 0.01 0.02 0.02 0.01 -0.10 -0.06 -0.06 0.16 -0.08 -0.19 0.16 0.04 -0.01 -0.16 -0.11 0.03 -0.02 0.15 -0.24 -0.09 -0.03 0.02 -0.04 0.02 0.06 -0.02 -0.06 0.02 0.03 0.03 0.03 -0.07 -0.14 -0.02 -0.34 0.23 0.08 0.03 0.22 -0.36 0.06 -0.17 0.03 -0.09 -0.04 -0.04 -0.06 -0.03 -0.01 -0.11 -0.05 -0.07 -0.04 -0.18 0.05 0.00 -0.04 0.00 0.05 0.29 -0.08 0.06 0.22 -0.12 -0.16 -0.14 -0.15 -0.03 0.19 -0.00 0.06 -0.25 0.12 0.08 -0.03 0.05 0.04 -0.03 0.04 -0.03 0.00 -0.01 0.02 -0.05 0.01 0.01 -0.12 0.02 0.06 -0.01 0.00 0.09 0.02 -0.00 -0.13 -0.12 -0.01 0.00 0.08 0.04 -0.02 0.13 0.01 0.07 -0.05 0.04 0.03 0.11 0.02 0.09 0.10 -0.03 -0.16 -0.02 -0.02 -0.11 0.06 0.01 0.06 -0.02 0.04 -0.09 0.13 0.03 0.02 0.01 0.01 0.11 0.05 -0.02 0.02 -0.15 0.17 0.07 -0.01 0.00 0.06 -0.02 -0.01 -0.17 -0.20 -0.02 0.03 0.14 0.06 -0.05 0.18 -0.01 0.19 -0.12 -0.03 0.02 -0.12 0.18 0.01 0.07 -0.01 0.03 0.14 0.03 -0.23 -0.02 -0.06 0.09 -0.11 0.04 0.07 0.02 -0.07 0.02 -0.03 -0.07 0.01 0.15 -0.11 0.01 -0.20 0.05 -0.05 0.01 0.08 -0.03 -0.01 0.05 -0.04 0.01 -0.02 0.00 0.00 -0.01 -0.02 0.02 0.02 -0.04 0.01 0.05 -0.01 0.00 0.07 0.01 -0.05 -0.10 0.01 0.04 -0.09 0.02 -0.04 -0.09 0.06 -0.05 -0.11 -0.06 0.10 0.25 -0.06 -0.03 0.01 -0.01 0.01 0.01 -0.00 0.00 0.03 0.03 -0.05 -0.09 0.03 0.01 0.06 -0.02 0.10 0.26 -0.04 -0.02 -0.03 -0.04 0.01 0.06 -0.04 -0.02 0.03 0.07 -0.03 0.09 -0.03 0.01 0.12 -0.00 0.21 -0.14 0.05 -0.06 -0.22 0.11 -0.07 -0.22 -0.10 0.13 0.37 -0.10 -0.04 0.02 0.19 -0.12 -0.10 -0.08 -0.09 0.29 -0.17 0.20 -0.07 0.02 0.02 0.05 0.04 -0.03 -0.01 -0.05 -0.02 -0.06 -0.04 -0.03 0.01 -0.01 -0.01 0.02 0.00 -0.02 0.02 0.00 0.03 -0.01 -0.01 0.00 0.15 0.06 -0.05 -0.07 0.04 -0.02 -0.00 -0.03 0.01 0.01 0.01 0.02 -0.05 -0.01 0.00 -0.01 -0.01 0.00 0.12 0.02 0.00 0.01 -0.00 0.05 -0.14 0.01 0.00 0.01 -0.02 0.01 0.01 0.00 -0.01 -0.03 0.11 -0.00 -0.02 -0.05 0.03 0.00 0.00 -0.05 -0.06 0.00 0.01 0.01 -0.02 0.01 -0.01 -0.02 -0.01 -0.04 0.04 0.04 0.03 -0.02 0.01 -0.02 0.05 -0.06 -0.05 0.13 -0.05 0.16 -0.06 0.05 0.19 -0.02 0.34 -0.23 0.09 -0.12 -0.36 -0.04 -0.01 0.02 0.02 0.00 -0.05 0.17 -0.00 -0.02 0.19 -0.12 -0.13 -0.11 -0.06 0.38 -0.29 0.28 -0.11 -0.04 -0.09 -0.09 -0.02 0.02 0.00 0.04 0.09 0.08 -0.07 -0.05 -0.00 0.00 -0.07 -0.01 0.01 0.07 -0.04 0.03 -0.07 0.02 0.03 0.10 0.01 0.07 -0.03 -0.09 0.04 0.06 0.04 -0.02 0.01 0.02 0.01 0.01 -0.00 -0.14 -0.08 0.08 -0.00 0.03 -0.08 0.02 0.04 0.06 -0.03 -0.00 0.07 0.02 -0.00 0.01 -0.02 0.03 0.01 -0.02 0.04 0.06 0.14 0.02 -0.03 0.01 -0.02 -0.01 0.00 -0.04 -0.07 0.02 -0.03 -0.02 -0.01 0.01 -0.08 -0.05 0.02 -0.00 0.07 0.05 0.05 -0.07 -0.30 0.33 -0.45 -0.12 -0.02 -0.14 -0.02 -0.08 0.04 0.04 -0.21 -0.02 -0.17 0.13 -0.10 0.10 0.20 -0.04 -0.01 0.01 -0.02 0.09 0.10 0.21 0.03 -0.03 -0.09 0.05 0.05 0.02 0.01 -0.20 0.14 -0.13 0.04 -0.05 -0.07 -0.11 0.03 -0.03 -0.17 0.08 0.09 0.12 0.03 0.05 -0.00 0.09 0.48 -0.24 -0.17 -0.03 -0.12 -0.18 -0.07 0.05 -0.01 0.02 0.04 0.03 0.03 -0.09 0.12 -0.28 0.21 -0.02 -0.02 0.02 0.01 -0.05 0.01 -0.04 0.02 -0.02 -0.02 -0.02 -0.01 -0.00 -0.05 0.13 0.01 0.00 0.02 -0.01 0.01 0.02 -0.02 -0.06 0.13 0.04 -0.07 0.13 0.09 0.05 -0.04 0.03 -0.01 -0.00 -0.02 -0.00 -0.08 -0.13 0.08 -0.10 0.06 -0.20 -0.02 0.08 -0.13 0.03 0.06 0.02 0.04 -0.03 0.01 -0.02 -0.01 0.00 -0.02 -0.09 -0.08 -0.00 0.03 -0.05 -0.09 0.02 -0.03 0.03 0.01 0.01 0.04 -0.01 -0.00 0.17 -0.00 -0.07 0.20 0.15 0.08 -0.05 0.03 -0.01 0.00 0.02 -0.03 -0.04 0.08 -0.03 0.01 -0.07 -0.01 -0.12 0.10 -0.25 -0.14 0.07 0.02 0.11 0.16 -0.00 0.06 -0.04 -0.11 -0.00 -0.05 -0.10 -0.02 -0.06 -0.15 0.09 -0.05 -0.02 0.04 -0.00 0.00 -0.03 0.05 -0.11 0.10 -0.02 -0.01 -0.00 -0.01 0.01 -0.01 0.04 0.09 -0.06 -0.04 -0.07 -0.00 -0.02 0.04 0.07 0.04 0.01 0.02 0.02 0.04 0.01 -0.11 0.08 0.06 -0.05 0.23 -0.04 0.00 0.01 -0.02 0.07 -0.02 0.00 -0.02 -0.01 -0.03 -0.02 -0.06 0.00 -0.09 0.15 -0.20 -0.03 0.21 -0.16 -0.00 -0.00 0.00 -0.00 0.24 -0.24 0.28 0.10 -0.01 -0.14 -0.12 -0.00 0.03 -0.14 -0.09 0.05 0.01 0.02 0.07 -0.01 0.01 -0.19 0.01 0.13 -0.01 0.32 0.00 0.02 0.01 -0.02 0.10 -0.03 0.00 0.04 -0.07 -0.03 0.12 -0.02 0.01 -0.03 -0.01 -0.04 -0.18 0.12 -0.33 -0.00 -0.01 0.02 0.09 0.01 0.01 -0.01 0.04 0.02 -0.03 -0.09 0.01 -0.06 0.02 0.01 0.08 0.03 -0.06 0.00 0.04 -0.00 0.01 -0.08 0.01 0.03 -0.00 0.02 0.03 -0.07 0.03 -0.06 -0.15 0.08 0.07 0.10 0.02 0.01 -0.07 -0.07 -0.06 -0.02 -0.03 0.02 -0.00 -0.03 -0.01 -0.06 -0.09 0.01 0.05 -0.08 0.01 0.04 0.00 -0.12 0.03 -0.01 0.01 0.03 0.00 -0.02 0.00 0.01 -0.07 0.07 0.05 -0.01 0.10 0.01 0.03 -0.00 0.02 0.01 -0.37 0.34 -0.41 -0.16 0.00 0.23 0.17 0.02 -0.05 0.21 0.16 -0.08 -0.03 -0.03 -0.10 -0.00 -0.01 -0.02 -0.11 -0.13 0.04 0.04 -0.13 -0.00 0.05 -0.00 -0.17 0.05 -0.00 -0.05 0.11 0.05 -0.20 0.04 -0.02 0.01 0.04 0.00 -0.16 0.12 0.13 0.03 -0.02 0.02 -0.03 0.00 0.01 0.01 -0.03 -0.04 -0.00 0.06 -0.03 0.02 -0.06 0.02 0.10 -0.06 -0.11 -0.03 0.03 0.02 -0.00 0.03 -0.02 0.01 -0.01 -0.00 0.02 -0.05 0.01 0.10 -0.07 -0.02 0.09 0.07 0.05 -0.02 0.06 0.10 -0.03 -0.06 -0.06 -0.01 0.02 0.04 -0.03 0.08 0.15 -0.03 0.03 0.09 -0.05 0.01 0.01 -0.14 0.05 -0.00 -0.01 0.03 0.02 0.01 -0.01 -0.02 0.05 -0.05 -0.13 0.02 -0.04 -0.08 -0.02 -0.02 -0.01 0.11 -0.10 -0.02 0.06 -0.02 0.02 0.38 0.22 0.04 -0.08 0.19 0.32 -0.05 -0.00 -0.08 -0.03 -0.08 -0.09 -0.06 0.12 0.25 -0.05 0.07 0.18 -0.08 0.02 0.00 -0.20 0.06 -0.02 -0.04 0.17 0.13 -0.30 0.09 -0.04 0.01 0.04 0.03 0.10 -0.11 -0.26 -0.02 -0.04 -0.03 0.09 0.05 0.01 -0.03 0.00 0.05 0.06 0.01 0.05 0.02 0.04 -0.06 -0.02 0.03 0.06 0.02 -0.00 0.05 -0.09 -0.08 -0.16 0.08 0.04 0.02 -0.03 0.02 -0.08 -0.09 -0.07 -0.03 -0.06 0.00 -0.01 -0.08 -0.09 -0.12 -0.02 0.07 0.01 -0.06 -0.04 -0.09 -0.10 0.01 0.17 -0.09 0.02 0.10 0.03 0.01 0.05 0.04 -0.01 -0.00 0.08 0.02 0.05 -0.00 -0.00 -0.01 -0.01 -0.11 -0.05 0.05 -0.08 -0.11 0.05 0.03 0.01 -0.06 -0.19 0.15 -0.25 -0.17 -0.15 -0.19 -0.06 -0.00 0.01 -0.04 -0.13 -0.02 0.11 -0.01 -0.00 0.04 -0.04 -0.14 0.16 0.42 -0.20 0.08 0.36 0.02 -0.01 0.06 0.11 -0.03 0.00 -0.03 -0.10 -0.05 0.11 -0.02 0.01 0.11 0.04 0.08 -0.05 -0.10 -0.05 0.04 0.03 -0.03 0.12 0.06 0.01 0.01 -0.09 -0.20 -0.10 0.15 0.05 0.20 -0.05 0.04 0.00 0.00 -0.00 0.03 -0.01 -0.04 -0.13 0.01 -0.05 0.05 0.03 0.01 -0.08 -0.01 -0.01 -0.01 0.01 -0.03 0.02 -0.00 0.00 -0.19 0.01 0.15 0.01 -0.03 -0.00 -0.19 0.09 0.23 -0.08 -0.12 -0.08 -0.07 -0.09 -0.13 0.11 0.02 0.00 -0.01 0.00 0.00 0.06 -0.02 -0.04 -0.05 0.03 0.06 -0.10 -0.08 0.09 -0.01 -0.04 0.02 0.09 0.05 0.03 -0.01 0.03 -0.13 0.08 0.03 0.01 0.06 0.00 0.01 0.00 0.01 0.03 0.01 -0.05 0.01 0.00 -0.01 0.02 0.02 -0.20 -0.35 -0.04 -0.29 -0.41 0.19 0.02 0.00 -0.04 0.01 0.00 0.02 0.04 0.02 -0.04 0.00 -0.00 0.06 -0.04 -0.04 -0.15 -0.09 0.06 0.09 0.08 0.05 -0.05 -0.03 0.01 0.10 -0.04 -0.09 -0.13 0.00 -0.09 -0.01 0.02 0.11 0.04 -0.03 0.02 -0.03 0.01 0.08 0.04 -0.02 -0.12 0.04 0.01 0.01 0.04 -0.02 -0.10 -0.00 -0.13 -0.07 -0.12 0.02 0.01 0.06 -0.00 0.04 -0.06 0.17 0.01 0.05 0.05 0.14 0.04 -0.02 0.01 0.07 0.02 -0.02 -0.09 -0.01 0.06 0.05 -0.00 -0.01 0.02 0.04 0.09 0.03 0.02 0.06 0.00 0.05 0.01 0.02 0.01 -0.07 -0.03 -0.02 -0.02 0.03 -0.25 0.13 -0.19 -0.23 -0.19 -0.33 0.00 -0.02 -0.03 -0.03 -0.17 -0.09 0.34 -0.06 0.01 0.04 -0.16 0.03 -0.07 -0.04 0.13 0.04 -0.09 -0.16 -0.02 0.06 0.22 -0.05 -0.00 -0.10 -0.20 -0.09 0.20 -0.01 0.01 0.06 0.08 0.13 -0.02 0.07 0.06 -0.04 -0.05 -0.08 -0.00 -0.01 0.01 0.11 -0.00 0.01 -0.06 -0.02 -0.10 -0.08 0.06 0.06 -0.06 0.07 0.03 -0.00 -0.02 0.04 -0.03 0.05 -0.05 0.03 0.04 -0.00 -0.07 0.21 -0.14 -0.11 0.09 -0.10 0.13 -0.04 0.00 0.02 -0.07 0.02 0.08 -0.20 -0.01 0.06 -0.03 0.03 -0.01 -0.08 0.04 0.04 0.03 0.00 0.00 -0.06 0.05 -0.05 -0.00 0.01 0.05 -0.03 0.06 0.06 -0.00 0.03 -0.04 -0.02 0.00 -0.00 0.02 -0.03 -0.01 0.03 -0.01 -0.11 0.05 0.01 -0.13 -0.07 -0.24 0.31 -0.08 0.04 0.06 0.01 0.13 0.11 -0.40 0.06 0.00 -0.06 0.18 -0.04 -0.12 0.06 0.07 0.07 0.01 -0.00 -0.14 0.08 -0.26 0.05 0.00 0.13 0.23 0.10 -0.22 0.01 -0.02 0.09 -0.06 0.10 -0.11 -0.01 -0.00 -0.02 0.04 -0.05 0.05 0.01 0.01 0.14 0.03 0.08 -0.02 -0.01 -0.14 -0.13 0.08 0.03 0.01 -0.05 -0.05 0.02 0.00 -0.07 -0.15 0.26 -0.10 -0.04 -0.02 -0.01 0.01 -0.08 0.15 0.13 0.01 0.16 -0.06 0.03 -0.01 -0.03 -0.12 0.05 -0.04 0.10 0.01 0.04 -0.08 0.01 -0.06 -0.16 0.08 0.00 0.03 0.01 0.09 -0.01 -0.06 0.02 0.00 -0.00 -0.02 -0.05 -0.09 0.10 -0.03 0.01 -0.11 -0.08 -0.01 -0.03 0.02 -0.01 0.02 0.02 0.01 0.10 0.15 -0.08 0.27 0.22 0.36 -0.12 0.07 -0.04 -0.03 -0.00 -0.03 -0.05 0.18 -0.02 -0.01 0.04 -0.07 -0.12 -0.21 0.12 0.02 0.07 0.03 0.16 0.01 -0.06 0.12 -0.02 0.00 -0.06 -0.11 -0.05 0.11 -0.01 0.01 -0.05 -0.13 -0.11 -0.23 -0.09 -0.07 0.03 0.06 0.07 0.02 0.00 -0.01 -0.03 0.06 0.13 0.13 -0.00 -0.03 -0.10 -0.04 -0.08 0.05 -0.04 -0.01 -0.01 -0.00 0.03 -0.00 0.01 -0.01 0.05 0.03 0.01 -0.06 0.03 -0.10 -0.01 -0.08 -0.14 -0.03 -0.00 0.01 -0.07 0.08 0.23 -0.02 0.05 0.00 -0.01 -0.00 0.01 -0.02 -0.02 0.01 0.02 -0.04 -0.09 -0.00 -0.01 0.05 0.01 0.00 -0.00 0.05 0.01 0.05 0.02 -0.04 -0.08 -0.00 -0.05 -0.07 -0.07 0.09 0.21 0.02 0.02 0.01 0.02 -0.16 -0.09 -0.04 -0.16 -0.20 -0.10 0.02 -0.01 -0.01 -0.01 -0.04 -0.03 0.14 -0.03 0.02 -0.01 -0.07 0.06 -0.17 -0.29 0.11 -0.18 -0.41 -0.00 -0.03 0.06 0.06 -0.01 -0.01 -0.04 -0.06 -0.03 0.05 0.00 0.00 0.08 0.02 0.08 0.08 -0.20 -0.44 0.01 0.01 -0.03 0.01 -0.02 0.01 -0.16 0.14 -0.11 -0.01 0.06 0.20 0.08 -0.11 -0.16 0.02 -0.04 -0.03 -0.02 0.09 -0.01 0.06 0.18 -0.03 -0.04 -0.00 -0.01 0.06 0.16 -0.05 0.05 -0.00 0.04 -0.02 -0.00 -0.00 0.16 -0.13 0.08 -0.01 0.02 0.00 0.11 -0.10 0.06 0.02 -0.18 0.07 0.10 0.06 0.02 -0.01 -0.13 0.02 0.00 0.00 -0.00 -0.01 -0.08 0.05 -0.12 -0.04 -0.02 -0.11 0.03 -0.02 -0.03 0.06 -0.08 -0.08 0.03 -0.04 0.05 -0.03 0.20 -0.07 -0.09 -0.07 -0.04 0.03 -0.02 -0.01 -0.01 -0.01 -0.01 0.07 -0.01 0.01 -0.01 -0.04 -0.13 -0.34 0.14 0.18 0.21 0.05 -0.02 -0.27 0.07 0.03 -0.01 -0.00 -0.02 -0.03 -0.02 0.03 0.00 0.00 0.04 -0.25 0.09 -0.29 0.06 -0.01 -0.10 0.07 -0.06 0.00 -0.00 -0.01 0.03 -0.06 -0.10 -0.17 -0.05 0.09 0.12 0.13 0.10 0.01 -0.02 -0.02 -0.02 0.07 -0.02 -0.00 -0.01 0.02 -0.01 -0.01 -0.00 0.00 0.03 0.01 0.02 -0.00 0.02 -0.01 -0.00 -0.00 0.01 -0.02 -0.07 -0.01 0.01 0.00 0.06 -0.10 -0.26 -0.04 0.07 0.13 0.02 -0.05 -0.11 0.03 -0.07 0.01 0.00 0.00 -0.00 0.01 -0.04 0.01 -0.02 0.04 0.09 0.05 -0.07 -0.17 -0.08 0.13 0.31 -0.02 0.04 -0.02 0.03 -0.02 0.05 -0.01 -0.02 0.00 -0.02 0.02 -0.01 -0.01 -0.00 -0.00 -0.01 0.03 -0.01 0.00 -0.00 -0.02 -0.06 0.11 0.20 0.04 -0.09 -0.19 0.06 -0.17 0.04 0.01 -0.00 -0.00 -0.01 -0.01 -0.01 0.02 0.00 0.00 0.04 -0.15 0.03 0.18 -0.25 -0.57 -0.04 0.09 -0.02 0.00 0.01 0.00 0.02 -0.03 0.03 0.04 -0.01 -0.06 -0.03 0.00 0.03 0.03 -0.04 -0.04 -0.09 0.24 -0.08 0.00 -0.06 0.09 0.01 -0.03 0.01 -0.03 0.06 0.01 0.04 -0.03 0.01 -0.02 -0.00 -0.00 -0.04 0.05 -0.03 -0.02 0.03 0.01 -0.04 0.05 0.00 -0.02 0.05 -0.07 -0.03 -0.01 0.03 0.09 -0.22 0.06 0.00 0.00 -0.00 0.03 -0.10 0.02 0.02 0.02 -0.01 0.01 0.00 0.05 0.02 -0.06 -0.05 -0.05 0.14 -0.04 0.05 -0.07 0.05 -0.01 -0.06 -0.02 -0.04 0.04 -0.02 -0.01 -0.00 -0.01 -0.02 0.08 -0.01 0.01 -0.01 -0.05 0.01 0.11 -0.07 -0.08 -0.03 0.10 0.20 -0.52 0.16 0.03 -0.01 -0.01 -0.03 -0.03 -0.02 0.04 0.00 0.00 0.15 -0.44 0.12 0.04 0.05 0.18 -0.10 0.28 -0.08 -0.07 -0.02 -0.01 0.01 0.03 0.01 -0.00 0.03 0.02 -0.02 -0.03 -0.06 -0.08 0.09 0.07 -0.05 0.10 -0.04 -0.09 -0.14 -0.19 0.06 -0.08 0.03 0.02 -0.22 0.04 -0.06 0.05 0.06 0.03 0.02 -0.01 -0.02 -0.10 0.04 0.02 -0.03 -0.01 -0.06 -0.01 0.10 0.25 -0.07 0.16 -0.08 0.10 -0.11 0.05 -0.08 0.04 -0.00 -0.01 0.00 0.01 0.03 -0.02 -0.01 -0.04 0.00 0.18 0.13 -0.04 0.07 0.13 0.01 -0.01 0.11 -0.02 -0.09 0.16 -0.11 0.07 0.20 0.21 0.08 -0.07 0.03 0.02 0.02 0.01 0.03 -0.18 0.04 -0.04 0.06 0.11 0.29 -0.09 0.06 -0.02 0.05 -0.27 0.12 -0.20 0.08 -0.03 0.02 0.03 0.04 0.04 0.03 -0.07 -0.03 0.00 0.03 -0.01 0.01 0.09 0.08 -0.22 -0.06 0.24 -0.07 -0.02 -0.00 -0.01 0.05 0.00 0.00 -0.05 0.02 0.03 0.00 0.02 -0.03 0.05 -0.04 -0.03 -0.04 0.04 -0.03 -0.05 0.01 0.14 -0.05 0.24 -0.06 -0.12 0.01 0.02 -0.01 -0.06 -0.08 -0.01 -0.00 0.00 -0.03 -0.05 0.02 -0.01 0.02 0.01 -0.04 -0.09 -0.06 0.16 -0.06 0.02 -0.12 0.06 -0.02 0.00 0.08 -0.01 -0.00 0.00 -0.00 0.09 -0.16 0.03 -0.00 -0.04 0.03 0.09 0.09 0.02 0.04 0.03 -0.05 0.09 -0.14 0.07 0.03 -0.10 -0.21 0.07 -0.03 -0.04 -0.03 0.04 -0.01 -0.01 -0.00 -0.00 -0.02 0.09 -0.02 0.02 -0.03 -0.05 0.15 -0.02 0.08 -0.16 0.11 0.10 0.04 0.11 -0.02 0.01 -0.01 -0.01 -0.02 -0.02 -0.02 0.03 0.01 0.00 0.21 -0.44 0.13 -0.00 0.14 0.10 0.20 -0.43 0.15 0.00 -0.00 0.00 -0.06 -0.00 0.00 0.06 -0.03 -0.04 -0.00 -0.03 0.04 -0.06 0.05 0.03 -0.01 0.11 -0.02 0.02 -0.07 -0.18 -0.10 0.18 -0.07 0.12 -0.05 0.00 0.01 0.07 0.12 0.01 0.01 -0.01 0.01 0.03 -0.03 0.01 -0.01 -0.01 0.02 0.11 0.09 -0.09 0.05 0.02 0.10 -0.03 -0.01 -0.04 0.02 -0.03 0.00 -0.00 0.00 0.03 -0.16 0.06 0.01 0.05 -0.03 -0.03 -0.06 -0.02 -0.00 0.00 0.05 0.02 -0.15 0.03 -0.03 0.13 0.23 -0.07 0.07 0.11 0.04 -0.04 0.01 0.01 0.00 0.01 0.02 -0.11 0.02 -0.03 0.04 0.07 -0.05 0.03 -0.08 0.14 -0.12 -0.18 -0.08 -0.00 -0.02 -0.01 0.01 0.02 0.02 0.02 0.02 -0.04 -0.02 0.00 0.14 -0.52 0.15 0.05 -0.13 -0.15 0.11 -0.39 0.11 0.06 0.04 -0.00 0.21 -0.00 0.07 -0.07 0.11 0.02 -0.06 0.01 -0.14 -0.01 -0.02 -0.02 0.07 -0.00 0.03 0.14 -0.09 -0.02 -0.08 -0.02 -0.02 0.18 0.17 -0.04 0.08 0.08 0.13 -0.01 -0.01 0.00 0.04 0.02 -0.02 -0.00 0.00 0.01 -0.17 -0.12 0.11 0.01 0.07 0.01 -0.23 -0.10 -0.05 -0.04 -0.02 -0.05 0.00 0.00 0.00 -0.06 -0.02 0.02 -0.01 -0.16 0.06 0.02 0.08 -0.05 -0.12 -0.05 0.02 -0.06 -0.05 -0.03 0.06 0.02 0.56 -0.23 -0.12 -0.09 -0.02 0.01 -0.01 -0.01 -0.02 0.00 0.00 0.03 -0.00 0.01 -0.02 -0.02 -0.01 -0.02 -0.05 -0.19 -0.15 -0.18 -0.15 0.00 -0.06 0.00 -0.01 -0.01 -0.00 -0.00 -0.01 0.02 0.01 0.00 -0.11 -0.02 -0.02 0.12 0.04 -0.12 -0.06 -0.04 0.00 -0.04 -0.02 -0.00 -0.14 -0.01 -0.03 0.10 -0.05 -0.09 0.03 0.02 0.12 0.05 -0.08 -0.09 0.07 -0.09 0.04 -0.07 -0.09 0.03 -0.05 -0.03 -0.01 -0.01 0.30 -0.02 0.12 0.06 0.14 -0.02 -0.03 0.01 -0.08 -0.09 -0.02 -0.01 0.01 0.03 -0.07 0.10 0.02 0.11 -0.12 0.11 -0.08 0.10 -0.08 0.03 0.00 -0.06 0.00 0.00 0.00 -0.04 -0.01 -0.03 0.02 0.11 -0.04 0.09 -0.04 0.03 0.10 0.08 0.01 -0.01 -0.01 -0.01 0.13 -0.06 0.52 -0.19 -0.16 -0.10 -0.06 0.07 -0.04 -0.02 -0.03 0.00 -0.00 0.19 -0.03 0.04 -0.10 -0.13 0.18 -0.05 0.08 -0.13 -0.03 -0.15 -0.05 0.12 -0.09 -0.01 -0.03 -0.06 -0.02 -0.02 -0.04 0.09 0.05 -0.00 -0.15 0.15 -0.12 -0.06 -0.05 -0.05 -0.02 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 -0.01 0.02 -0.01 -0.00 -0.00 0.00 -0.01 0.02 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.04 -0.11 0.04 0.00 -0.00 0.00 -0.01 0.03 -0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.02 -0.05 0.02 -0.00 0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 0.00 0.01 -0.28 0.76 -0.24 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.07 -0.18 0.06 0.00 0.00 0.00 -0.16 0.42 -0.13 0.01 0.01 -0.00 -0.05 -0.00 -0.02 0.02 -0.03 -0.03 0.03 0.06 0.07 -0.03 -0.01 0.05 0.02 0.02 0.01 0.06 -0.00 -0.05 -0.01 -0.00 -0.00 0.07 -0.02 -0.03 0.03 -0.01 0.01 0.01 0.02 -0.03 -0.02 0.06 0.18 -0.00 0.06 -0.07 -0.00 -0.09 -0.16 0.03 -0.05 0.00 -0.10 -0.00 0.01 -0.02 -0.01 -0.00 -0.00 0.01 -0.02 -0.01 0.00 0.02 0.00 0.03 -0.01 -0.02 0.03 0.07 -0.01 -0.05 -0.07 -0.02 -0.01 -0.01 -0.00 0.04 0.06 0.04 -0.05 -0.02 0.12 -0.05 0.01 -0.02 0.01 0.05 -0.07 -0.36 0.06 -0.02 0.30 0.30 0.12 -0.26 -0.38 -0.18 0.07 0.24 -0.04 -0.03 0.01 0.21 0.10 0.20 -0.08 -0.09 0.07 -0.17 -0.18 0.02 -0.01 -0.02 0.02 -0.00 -0.04 -0.11 -0.02 -0.02 -0.01 0.00 0.00 0.00 -0.01 -0.00 -0.01 -0.00 -0.01 0.00 0.01 0.02 0.02 0.01 0.05 -0.04 0.00 0.01 -0.00 0.01 -0.01 -0.05 -0.00 -0.00 -0.00 0.04 -0.05 0.00 -0.03 0.05 -0.00 -0.01 -0.01 0.04 -0.01 0.04 0.09 0.01 -0.09 0.08 0.01 -0.04 -0.08 0.00 -0.01 -0.00 -0.02 -0.00 0.01 -0.01 -0.00 -0.00 0.01 -0.02 0.02 -0.00 0.00 0.01 0.00 0.00 -0.00 -0.01 0.02 0.04 -0.00 -0.02 -0.04 -0.01 -0.00 -0.00 -0.03 0.03 0.06 -0.11 0.09 0.02 -0.15 0.03 0.00 0.03 -0.01 -0.07 0.10 0.43 -0.07 0.01 -0.38 -0.38 0.06 -0.12 -0.22 -0.05 0.04 0.12 -0.01 -0.02 0.00 -0.29 -0.13 -0.26 0.13 0.14 -0.08 0.21 0.24 -0.03 0.00 -0.03 0.01 0.01 -0.03 -0.07 -0.00 -0.01 -0.00 -0.04 -0.03 0.00 0.13 -0.03 0.04 -0.14 0.02 0.14 -0.04 -0.07 -0.13 0.01 -0.04 -0.02 0.00 -0.04 0.01 -0.15 -0.14 -0.08 -0.01 -0.00 -0.01 -0.08 0.12 -0.02 0.08 0.03 0.13 -0.00 -0.01 -0.02 -0.14 0.09 0.09 -0.01 0.03 -0.01 0.12 0.06 -0.14 -0.06 0.07 -0.04 0.20 0.09 0.05 0.04 0.01 -0.02 -0.00 0.01 -0.01 0.00 -0.03 -0.03 0.01 -0.05 0.01 0.01 -0.02 0.11 0.15 0.04 -0.06 0.03 0.01 -0.00 0.08 0.00 0.23 -0.03 -0.04 0.05 0.04 0.02 -0.02 -0.02 -0.01 0.03 -0.03 -0.07 0.01 0.01 0.08 0.07 0.19 0.01 -0.56 0.16 0.15 0.20 0.05 0.03 -0.02 0.08 0.03 0.06 -0.05 -0.05 0.00 -0.03 -0.05 0.01 -0.05 0.10 -0.07 0.11 -0.14 -0.17 0.03 0.03 0.03 0.00 0.00 0.00 -0.01 0.00 -0.00 0.01 -0.00 -0.01 0.00 0.01 0.01 -0.00 -0.00 -0.00 -0.02 0.05 -0.02 -0.01 -0.01 -0.01 -0.01 0.04 -0.01 -0.01 -0.01 0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.01 -0.00 0.01 -0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.01 -0.00 0.01 -0.02 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.06 -0.16 0.04 -0.00 -0.00 0.00 0.00 0.03 -0.01 -0.02 -0.01 -0.00 0.02 -0.04 0.01 -0.00 0.00 -0.02 0.01 0.01 0.02 0.00 0.00 -0.00 0.01 -0.00 -0.00 0.00 0.01 0.00 -0.01 -0.00 -0.01 -0.01 -0.01 0.01 0.02 -0.00 0.01 -0.01 0.03 -0.01 -0.01 -0.00 -0.01 -0.00 -0.00 -0.01 0.01 0.00 -0.00 -0.31 0.81 -0.26 0.02 0.03 0.00 -0.12 0.32 -0.10 -0.01 -0.01 -0.00 0.02 -0.01 0.01 -0.02 -0.00 0.02 -0.01 -0.01 -0.01 -0.01 0.01 0.00 0.01 0.02 0.00 0.03 -0.01 -0.04 -0.01 -0.00 -0.00 0.05 -0.02 -0.01 0.01 0.02 -0.00 -0.01 -0.00 0.01 -0.05 0.07 0.12 0.00 -0.01 -0.01 -0.01 0.02 -0.06 0.02 -0.07 -0.10 -0.02 0.04 -0.02 -0.01 -0.00 -0.01 0.01 0.00 0.00 -0.00 -0.01 0.02 0.00 0.00 -0.01 0.02 -0.10 -0.06 0.04 0.04 0.05 -0.01 -0.01 -0.00 0.00 0.01 0.10 -0.06 -0.00 -0.04 -0.01 -0.01 0.01 -0.02 0.01 0.01 -0.01 -0.02 -0.00 0.02 -0.01 0.01 -0.15 0.27 0.57 -0.07 0.02 0.01 -0.03 -0.02 -0.00 0.01 0.01 0.01 0.02 0.02 0.02 -0.02 -0.01 0.00 -0.03 0.03 -0.01 -0.22 0.20 0.62 -0.02 0.02 -0.01 0.03 0.01 -0.00 -0.06 0.04 -0.03 0.04 -0.00 -0.04 0.02 0.05 0.05 -0.00 -0.03 -0.02 -0.04 -0.06 0.01 -0.15 -0.13 -0.09 0.02 -0.01 -0.02 -0.13 0.07 -0.03 0.04 0.01 0.12 0.03 0.00 -0.02 0.00 0.01 0.12 -0.01 0.02 0.01 0.07 -0.12 0.03 0.06 0.04 -0.09 0.11 -0.16 0.10 0.03 0.01 0.03 -0.02 -0.00 0.00 -0.01 0.03 -0.05 -0.02 -0.03 0.01 0.04 0.23 -0.16 -0.18 -0.07 0.01 0.04 0.05 -0.00 0.04 0.02 0.05 0.06 0.02 0.13 0.03 0.02 -0.03 0.03 -0.02 0.01 0.04 0.05 0.01 -0.04 0.01 -0.02 -0.17 0.08 0.33 0.23 0.01 0.12 0.07 0.08 0.01 -0.02 -0.03 -0.04 -0.05 -0.04 -0.05 0.05 0.02 0.00 0.11 -0.17 0.05 0.11 0.42 0.34 0.12 -0.14 0.06 -0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.07 -0.04 0.06 0.01 -0.00 -0.00 0.03 -0.00 0.00 0.00 0.00 0.00 0.01 0.02 -0.03 0.00 -0.05 0.03 0.21 0.05 -0.07 0.00 0.01 0.00 0.02 0.13 0.07 -0.01 0.01 -0.01 -0.00 -0.01 -0.00 -0.02 0.02 -0.01 -0.01 -0.01 0.00 -0.17 -0.07 -0.02 0.00 0.00 0.01 0.00 0.00 -0.00 -0.00 -0.03 0.01 0.02 0.01 0.00 -0.01 0.01 -0.00 -0.05 0.10 -0.12 0.25 -0.09 0.04 0.01 -0.08 -0.05 0.42 -0.23 -0.16 0.19 0.22 0.06 -0.28 0.10 -0.08 -0.00 0.02 0.02 -0.04 -0.00 -0.01 -0.02 0.03 -0.01 -0.27 -0.19 -0.24 -0.23 -0.12 -0.25 0.14 0.09 -0.03 -0.01 0.01 0.00 -0.03 -0.02 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 0.00 0.00 -0.00 -0.00 0.00 -0.01 0.01 -0.01 -0.00 -0.00 -0.01 0.00 -0.01 -0.00 0.01 -0.00 0.00 0.00 0.00 0.01 -0.00 -0.00 -0.00 -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 -0.03 0.09 -0.03 -0.01 -0.00 -0.00 -0.02 0.04 -0.01 0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 -0.00 -0.00 0.05 -0.13 0.04 0.00 0.00 0.01 0.00 -0.01 -0.01 -0.00 -0.00 -0.00 0.02 -0.02 -0.01 0.00 0.01 0.00 -0.00 0.01 0.00 -0.00 -0.00 0.00 0.01 0.00 0.00 0.16 -0.45 0.14 -0.00 -0.01 -0.01 -0.02 -0.01 -0.01 0.00 -0.00 -0.00 0.10 -0.24 0.08 0.00 0.01 0.00 -0.26 0.73 -0.21 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 -0.01 -0.01 -0.02 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.02 0.05 -0.01 0.01 0.02 0.04 -0.06 -0.15 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.01 0.03 0.00 -0.01 -0.02 -0.01 0.03 0.05 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.03 -0.04 -0.10 -0.24 0.37 0.86 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.02 0.03 0.07 -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 0.06 0.04 -0.08 -0.01 0.01 0.02 -0.02 0.01 -0.01 -0.02 -0.02 -0.04 0.01 -0.03 0.03 -0.04 0.08 -0.04 0.06 -0.10 0.15 -0.00 -0.00 -0.00 0.06 0.06 0.04 0.00 -0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.02 0.01 0.02 -0.10 -0.03 -0.09 -0.02 -0.01 0.01 0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 0.04 0.02 -0.01 -0.01 -0.01 0.08 -0.22 0.13 -0.03 -0.32 -0.08 0.08 0.30 -0.30 -0.16 -0.27 0.04 0.00 0.32 0.06 0.13 -0.00 -0.01 -0.00 0.01 0.01 0.01 -0.04 0.02 0.01 0.13 0.06 0.15 -0.20 -0.16 0.07 -0.34 -0.25 -0.05 0.00 0.02 0.03 0.00 0.00 -0.01 0.06 0.00 0.05 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.03 0.01 -0.04 0.05 -0.04 -0.15 -0.02 -0.02 -0.01 0.16 0.17 0.35 -0.01 0.01 0.00 -0.01 0.04 0.02 0.01 -0.04 0.05 -0.01 -0.00 0.01 0.02 0.02 0.01 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.02 -0.01 0.01 -0.10 -0.09 -0.19 -0.03 -0.01 -0.03 0.18 0.05 -0.07 -0.00 -0.00 0.00 0.01 0.02 -0.01 -0.01 -0.00 -0.00 -0.30 -0.09 0.08 0.01 0.01 0.04 -0.07 0.06 0.03 -0.10 -0.02 0.02 0.08 -0.09 -0.04 -0.09 0.02 -0.00 0.13 0.01 0.04 -0.00 0.00 0.01 0.03 -0.00 0.00 0.26 -0.01 -0.22 0.06 0.02 0.06 -0.08 -0.06 0.02 -0.11 -0.09 -0.01 -0.08 -0.15 -0.29 0.01 0.03 0.02 -0.37 -0.19 -0.27 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.04 0.03 -0.01 -0.00 0.00 -0.00 0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.02 0.00 -0.03 0.05 -0.01 -0.01 -0.12 -0.02 0.00 0.00 -0.00 -0.01 0.02 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.07 0.05 0.03 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.01 0.03 -0.11 0.07 -0.01 0.42 -0.07 0.03 -0.23 0.08 0.27 0.32 -0.01 0.07 0.13 0.00 0.03 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 0.01 0.00 0.19 -0.09 -0.07 -0.37 -0.32 -0.27 0.38 0.02 0.09 0.00 0.00 -0.00 -0.00 -0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 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 -0.01 -0.02 -0.00 -0.00 0.00 0.00 -0.01 -0.01 -0.03 0.05 0.10 -0.01 0.01 0.02 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.01 0.03 -0.05 -0.11 -0.00 0.01 0.01 0.00 0.00 0.00 -0.00 0.00 -0.02 0.01 0.01 0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 0.17 -0.26 -0.59 0.03 -0.05 -0.12 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 -0.18 0.27 0.63 0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.03 -0.06 -0.13 -0.08 -0.08 0.14 0.01 -0.01 0.09 0.03 -0.02 -0.10 -0.01 -0.21 0.02 0.00 0.22 -0.01 -0.03 0.03 0.08 0.02 -0.01 -0.01 -0.01 0.01 -0.01 -0.00 0.00 -0.01 0.00 -0.01 -0.07 0.04 -0.04 -0.15 0.04 0.31 0.01 0.01 -0.01 0.05 -0.04 -0.21 -0.01 0.01 0.01 -0.02 -0.08 0.03 0.02 0.01 0.00 0.06 0.04 0.07 0.00 0.13 -0.03 0.13 0.22 0.42 -0.05 0.04 -0.01 -0.02 0.01 -0.02 -0.10 0.03 -0.01 0.10 -0.04 -0.00 -0.02 -0.00 0.01 -0.10 0.01 -0.05 0.01 0.07 0.33 0.07 0.04 0.06 -0.02 -0.02 0.04 -0.05 -0.05 -0.00 0.07 -0.04 -0.21 -0.03 -0.09 0.00 -0.02 -0.09 -0.37 -0.00 -0.00 -0.00 -0.01 0.01 -0.01 0.01 0.00 -0.01 0.00 0.01 0.00 0.04 0.03 -0.04 0.01 -0.01 -0.00 0.04 -0.03 -0.02 -0.02 -0.01 -0.02 -0.04 0.06 -0.09 -0.10 -0.09 0.12 -0.01 -0.01 0.01 0.04 0.01 0.01 -0.01 -0.03 0.02 0.00 -0.03 0.01 -0.02 0.02 -0.02 -0.03 0.03 -0.02 0.06 -0.01 -0.11 0.00 0.03 -0.02 -0.01 0.04 0.16 -0.01 -0.02 0.03 0.00 -0.04 0.02 0.03 0.01 0.00 -0.03 -0.02 -0.02 -0.12 0.12 -0.45 0.32 0.19 0.43 -0.03 0.09 -0.04 -0.05 0.07 -0.02 -0.08 0.06 -0.02 0.19 -0.10 -0.02 -0.02 0.04 -0.00 -0.03 0.03 -0.03 0.18 0.03 -0.13 0.15 0.05 0.08 -0.08 -0.08 0.02 -0.03 -0.08 0.01 0.12 0.13 0.29 0.03 -0.04 0.02 -0.01 0.05 0.15 -0.01 -0.01 -0.00 -0.01 0.02 -0.07 0.16 0.01 -0.20 -0.01 -0.06 -0.11 -0.01 -0.02 0.01 -0.02 -0.01 0.00 -0.04 -0.00 -0.01 0.00 0.00 0.00 0.00 -0.03 0.03 0.04 0.05 -0.04 0.01 -0.00 -0.00 0.02 0.01 0.03 -0.00 0.02 -0.01 0.04 -0.20 -0.04 -0.09 0.09 -0.05 -0.02 0.08 0.01 0.01 0.00 -0.00 0.01 -0.01 0.01 0.01 -0.00 -0.02 -0.27 0.08 0.66 0.02 -0.07 0.02 0.13 0.07 0.00 0.00 0.00 0.00 0.06 -0.05 0.18 -0.16 -0.04 -0.15 0.02 -0.05 0.02 0.03 -0.05 0.02 0.01 -0.03 0.00 -0.12 0.06 0.01 -0.00 0.17 -0.13 0.14 0.07 -0.27 0.04 0.01 -0.00 -0.08 -0.02 -0.04 0.05 0.05 -0.01 0.01 0.05 -0.01 0.01 0.01 -0.01 0.07 -0.05 0.09 0.00 -0.00 -0.00 0.02 0.01 0.00 0.12 -0.09 0.05 0.01 -0.03 -0.01 -0.03 -0.11 -0.08 0.02 0.00 -0.01 0.05 0.02 0.01 0.05 0.00 0.00 -0.00 -0.00 0.00 0.01 0.03 -0.03 -0.06 -0.04 0.04 0.00 0.01 -0.01 -0.05 0.01 -0.02 -0.01 -0.02 0.01 -0.03 0.23 -0.16 0.14 -0.16 0.11 0.06 -0.10 0.08 -0.02 -0.01 0.00 0.00 0.02 -0.01 -0.01 -0.00 0.01 -0.17 0.35 0.10 -0.04 0.11 -0.06 -0.14 -0.08 -0.01 0.00 -0.00 -0.01 -0.08 0.08 -0.20 0.16 0.05 0.16 -0.02 0.05 -0.03 -0.02 0.05 -0.02 -0.04 0.04 -0.01 0.10 -0.06 -0.01 0.02 -0.34 0.13 -0.08 -0.36 0.03 -0.16 -0.05 0.01 0.09 0.03 0.04 -0.05 -0.05 0.01 -0.01 -0.04 0.01 -0.06 -0.04 -0.03 -0.30 0.13 -0.12 0.01 0.01 0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.07 0.03 0.02 0.01 0.00 0.01 -0.01 -0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.07 -0.07 -0.01 -0.11 0.13 -0.03 -0.01 -0.00 0.00 0.19 -0.05 0.07 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.10 -0.04 -0.07 -0.00 -0.01 -0.02 0.00 -0.00 0.01 0.00 0.00 -0.00 0.01 0.00 0.00 0.00 0.00 -0.00 0.06 -0.06 0.01 0.08 -0.11 -0.05 -0.14 0.23 -0.07 -0.19 0.24 -0.01 0.40 0.04 0.07 0.62 -0.14 0.06 0.00 0.01 -0.01 0.01 0.01 -0.00 -0.03 -0.01 0.01 0.03 -0.03 0.01 -0.18 -0.15 -0.02 -0.17 -0.18 -0.04 -0.03 -0.03 -0.05 0.01 0.00 0.00 0.00 -0.00 -0.02 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 -0.00 0.01 -0.01 -0.01 -0.01 -0.02 0.00 0.00 -0.09 -0.04 -0.04 0.02 0.02 0.02 0.01 -0.02 -0.09 -0.03 -0.05 -0.03 0.08 0.05 0.00 -0.02 0.00 0.01 0.01 0.01 -0.01 0.03 0.02 -0.01 0.00 0.03 -0.01 0.02 -0.02 0.01 -0.01 -0.01 0.00 0.04 0.01 -0.01 -0.01 -0.03 0.00 0.04 0.03 0.06 0.01 0.04 -0.00 -0.01 0.00 -0.00 -0.03 -0.01 -0.00 -0.09 -0.01 0.07 0.10 -0.07 0.25 -0.16 -0.02 -0.10 0.01 -0.03 0.02 -0.01 -0.03 0.03 0.09 -0.04 0.02 -0.04 0.06 0.03 0.01 -0.04 0.01 -0.02 -0.03 0.00 0.65 0.22 -0.07 -0.11 -0.04 -0.05 0.05 0.05 -0.01 -0.02 0.03 -0.02 0.34 0.24 0.32 -0.03 0.00 -0.01 -0.10 -0.01 0.11 0.03 0.01 0.00 -0.15 0.05 -0.07 -0.09 -0.02 0.04 -0.09 -0.12 -0.11 -0.00 0.01 -0.00 0.02 0.01 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.02 0.00 0.00 -0.01 -0.00 -0.01 0.01 0.01 -0.01 0.00 -0.04 -0.02 0.01 -0.01 -0.00 -0.00 0.08 0.03 -0.02 0.04 0.02 0.00 -0.11 0.04 -0.04 -0.01 -0.00 -0.00 0.00 0.01 0.00 -0.01 -0.00 -0.00 0.61 0.19 0.25 0.04 -0.05 0.03 -0.22 -0.12 -0.01 0.02 0.00 -0.02 -0.01 0.02 -0.03 0.03 0.00 0.02 0.00 -0.00 0.00 0.01 -0.00 -0.01 -0.03 0.00 -0.01 -0.01 -0.01 -0.01 0.14 0.15 -0.02 0.04 0.20 -0.13 -0.12 -0.04 0.01 0.02 0.01 0.01 -0.01 -0.01 0.00 0.01 -0.00 0.00 -0.06 -0.03 -0.04 0.44 -0.07 0.16 0.02 0.00 -0.02 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.08 0.17 -0.07 -0.02 -0.01 0.00 0.01 0.01 0.02 -0.03 0.02 0.11 -0.06 -0.01 -0.07 0.16 -0.12 0.02 -0.08 -0.12 0.10 0.01 -0.00 -0.00 0.05 0.10 -0.06 -0.01 0.01 -0.01 -0.01 -0.00 0.00 -0.00 -0.02 0.01 0.04 0.00 -0.04 -0.00 -0.09 0.04 -0.05 0.00 0.08 0.00 0.02 -0.00 -0.00 0.02 -0.01 0.03 0.00 0.01 0.10 -0.00 -0.13 0.20 -0.19 -0.07 -0.06 0.12 0.16 0.08 -0.12 0.11 -0.07 -0.11 0.12 0.13 -0.19 0.05 -0.18 0.26 0.11 -0.06 -0.08 0.00 -0.07 -0.09 0.02 -0.08 -0.06 -0.04 -0.37 -0.12 -0.17 0.20 0.18 -0.04 -0.00 0.18 -0.05 -0.15 -0.06 0.01 -0.03 0.02 -0.02 0.08 -0.05 -0.29 -0.01 -0.00 -0.00 -0.01 0.01 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.15 0.16 -0.04 0.03 0.01 0.02 -0.00 0.01 0.01 0.03 -0.01 -0.08 0.02 0.02 0.01 0.15 -0.14 -0.03 0.10 -0.04 0.06 -0.03 -0.02 0.01 -0.09 -0.11 -0.01 -0.02 -0.01 -0.00 -0.04 -0.00 -0.01 0.01 -0.04 0.02 -0.03 -0.01 -0.00 0.01 0.12 0.02 0.04 -0.00 -0.06 0.04 0.00 0.02 0.01 0.06 -0.02 0.09 0.02 0.02 -0.07 0.01 0.10 0.09 -0.05 -0.01 0.10 -0.13 -0.05 -0.11 -0.13 0.05 0.16 0.04 -0.23 -0.23 0.01 -0.07 -0.00 -0.17 -0.07 -0.16 -0.14 0.02 -0.11 -0.19 0.05 -0.09 -0.03 0.00 0.35 0.06 0.08 -0.22 -0.19 -0.06 0.23 -0.05 0.10 0.09 0.02 -0.03 -0.04 0.07 -0.04 -0.03 0.10 0.37 0.01 0.00 0.00 0.01 -0.01 0.01 0.01 0.00 -0.00 0.01 0.01 0.01 0.01 0.03 -0.02 0.03 0.01 0.01 0.00 -0.01 -0.01 0.03 -0.00 -0.05 -0.02 0.01 -0.01 0.01 -0.03 0.01 -0.04 -0.03 0.02 0.01 0.01 -0.00 0.03 0.05 -0.01 0.01 -0.00 0.00 0.04 0.01 0.01 0.00 0.04 -0.02 -0.04 -0.03 -0.05 -0.00 -0.05 0.01 0.05 0.00 -0.05 -0.05 -0.01 -0.02 -0.01 -0.06 0.02 -0.09 -0.02 -0.02 -0.04 0.02 0.10 0.03 -0.04 -0.08 -0.01 0.06 0.08 0.05 -0.01 0.02 -0.06 -0.04 0.08 0.07 -0.05 0.03 -0.05 0.10 0.04 0.18 0.17 -0.03 0.14 0.22 -0.05 -0.43 -0.16 -0.02 -0.17 -0.04 -0.06 0.10 0.09 0.00 -0.04 0.06 -0.03 0.11 0.03 -0.02 0.05 -0.07 0.05 0.05 0.21 0.64 -0.02 -0.01 -0.00 -0.02 0.01 -0.01 -0.01 -0.00 0.01 -0.01 -0.01 -0.01 0.07 -0.04 0.01 0.02 0.01 -0.01 0.02 0.01 -0.01 0.02 -0.01 -0.04 0.01 0.01 -0.01 -0.07 0.03 0.02 -0.06 -0.01 -0.02 -0.01 -0.02 0.01 0.05 0.07 -0.00 -0.02 -0.01 -0.00 -0.09 -0.00 -0.02 -0.01 -0.07 0.03 -0.03 -0.02 -0.00 -0.00 -0.07 -0.01 0.03 0.00 -0.03 0.10 0.01 0.03 0.01 0.11 -0.04 0.18 0.04 0.03 -0.03 0.01 0.06 -0.05 0.03 -0.08 -0.01 0.09 0.08 0.07 0.05 -0.01 -0.09 -0.03 0.13 0.12 -0.03 0.04 -0.02 0.11 0.05 -0.36 -0.33 0.05 -0.27 -0.41 0.10 -0.22 -0.07 0.01 -0.22 -0.04 -0.06 0.14 0.12 0.03 -0.11 0.05 -0.06 0.07 0.03 -0.00 -0.06 0.12 -0.07 0.01 0.10 0.32 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.02 0.06 -0.02 0.10 0.05 0.04 -0.03 -0.03 -0.02 0.00 -0.03 -0.11 0.10 0.11 0.10 -0.06 -0.11 -0.04 -0.04 -0.07 0.02 -0.04 0.00 0.01 0.01 0.06 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.02 0.00 0.00 -0.00 0.03 0.11 0.01 -0.05 0.00 -0.01 -0.02 -0.06 -0.00 -0.02 0.01 0.00 -0.00 0.00 -0.02 0.00 -0.01 -0.12 -0.03 0.05 -0.09 0.01 -0.28 0.18 -0.00 0.09 0.10 0.03 -0.00 -0.08 -0.05 0.13 0.01 -0.02 0.02 -0.02 0.09 0.04 0.07 0.09 -0.01 0.07 0.06 -0.01 0.50 0.21 0.08 -0.17 -0.03 -0.04 0.12 0.10 0.02 -0.07 0.05 -0.04 -0.14 -0.12 -0.18 -0.00 -0.00 0.00 -0.21 -0.19 -0.39 0.00 0.00 -0.00 0.03 -0.02 0.02 -0.00 -0.01 0.01 0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.02 -0.03 -0.01 -0.02 0.00 -0.00 -0.00 -0.00 0.02 0.03 -0.00 -0.01 -0.01 -0.00 0.01 0.01 0.07 -0.03 0.03 0.00 -0.00 -0.01 0.04 0.02 -0.00 -0.07 -0.01 -0.02 -0.05 0.07 -0.04 0.01 0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 -0.02 -0.06 0.06 -0.05 0.06 -0.01 0.02 -0.02 -0.03 0.01 -0.00 -0.00 0.00 0.00 -0.02 -0.02 -0.00 -0.00 -0.01 -0.04 -0.02 0.02 0.01 0.01 -0.03 0.02 -0.03 -0.00 -0.00 0.01 0.01 -0.39 -0.41 0.06 -0.05 0.08 -0.05 0.04 0.01 -0.00 -0.00 -0.01 -0.02 -0.01 -0.01 -0.02 0.03 0.02 0.01 -0.01 -0.01 -0.03 0.75 -0.04 0.23 -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 -0.03 0.06 0.04 -0.02 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.01 -0.02 0.00 0.05 -0.01 -0.01 0.02 -0.10 -0.13 0.01 -0.00 0.00 -0.05 0.05 0.15 0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.01 0.01 -0.00 0.00 -0.00 -0.01 0.04 -0.02 -0.09 0.00 -0.00 -0.00 -0.01 0.01 -0.01 0.01 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 -0.01 0.04 -0.02 0.06 0.00 -0.08 -0.09 0.41 0.19 -0.17 -0.10 -0.16 0.34 -0.22 0.37 0.02 0.01 -0.16 -0.15 -0.05 -0.05 0.01 -0.01 0.00 -0.00 -0.02 -0.01 -0.01 0.02 0.16 0.17 0.10 0.05 0.23 -0.35 -0.16 -0.09 0.02 0.01 0.01 0.08 -0.00 0.02 0.02 0.02 0.03 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.00 0.01 -0.01 -0.01 -0.01 0.00 0.00 -0.00 -0.14 -0.02 0.11 -0.10 -0.09 -0.07 -0.01 0.01 0.05 -0.01 0.08 0.14 -0.02 -0.03 -0.04 -0.00 -0.00 0.00 0.29 0.17 0.01 0.00 -0.00 -0.01 0.09 0.04 0.01 0.05 0.02 0.01 -0.12 -0.02 -0.02 0.05 0.00 -0.05 -0.00 -0.00 0.01 0.03 -0.03 -0.12 0.02 0.01 0.00 -0.05 -0.08 0.02 -0.00 0.01 -0.01 0.02 0.00 -0.02 0.00 -0.07 -0.09 0.04 -0.04 -0.04 -0.02 0.02 -0.01 0.01 -0.01 0.01 -0.01 -0.02 -0.00 0.01 0.01 0.01 -0.03 -0.12 0.03 -0.39 -0.34 0.04 0.15 0.04 -0.07 -0.01 -0.01 -0.01 -0.00 0.00 -0.01 0.02 0.01 0.01 0.10 0.01 -0.08 -0.59 -0.06 -0.13 0.05 0.05 0.12 -0.00 0.00 -0.00 0.02 -0.02 0.02 -0.01 -0.01 0.02 -0.00 -0.02 -0.01 -0.01 -0.02 0.01 0.04 0.03 0.06 -0.00 0.01 -0.01 0.07 0.01 -0.06 -0.07 -0.03 -0.04 0.02 0.03 -0.00 0.00 0.02 -0.01 0.07 -0.11 0.06 0.00 -0.02 0.01 -0.00 -0.09 0.04 -0.00 0.10 -0.04 -0.03 0.03 -0.02 -0.00 -0.01 -0.01 -0.00 0.01 -0.01 -0.04 0.01 0.05 -0.01 0.17 -0.07 -0.05 0.01 -0.02 0.06 -0.04 0.03 -0.02 -0.01 0.00 0.12 -0.19 -0.02 -0.18 0.19 0.09 -0.01 -0.01 0.00 0.04 -0.07 0.03 0.06 0.01 0.01 -0.09 -0.02 -0.04 0.17 0.32 -0.09 -0.09 -0.04 -0.01 0.22 0.07 -0.04 0.05 0.02 0.02 -0.03 -0.02 0.02 -0.01 -0.04 0.00 -0.51 -0.30 -0.34 -0.16 0.02 -0.06 -0.00 0.05 0.14 -0.00 0.00 -0.00 0.02 -0.02 0.01 -0.01 -0.01 0.01 -0.00 -0.02 -0.01 0.01 0.03 -0.01 -0.03 -0.03 -0.04 -0.01 0.00 -0.01 -0.07 -0.01 0.06 0.06 0.03 0.05 -0.02 -0.03 -0.01 0.00 -0.02 0.00 0.02 -0.13 0.07 -0.00 0.01 -0.01 -0.03 -0.08 0.02 -0.01 0.08 -0.04 -0.00 0.03 -0.01 0.01 0.01 0.01 -0.00 -0.01 0.02 0.03 -0.01 -0.06 -0.01 0.14 -0.06 -0.04 0.02 -0.02 0.05 -0.04 0.03 0.01 0.01 0.00 -0.13 0.21 0.04 0.18 -0.21 -0.12 0.00 0.04 -0.02 -0.03 0.04 -0.01 -0.10 -0.02 -0.02 0.12 0.02 0.04 0.18 0.33 -0.09 -0.01 0.03 -0.01 -0.21 -0.06 0.03 -0.06 -0.03 -0.03 0.02 0.02 -0.03 0.03 0.05 0.00 0.52 0.30 0.33 -0.05 0.03 -0.03 -0.02 -0.06 -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 -0.01 -0.02 -0.02 0.02 0.00 -0.01 -0.01 -0.01 -0.00 -0.02 -0.01 0.00 0.00 0.02 0.01 0.00 -0.00 -0.01 0.00 0.01 0.04 0.01 -0.00 0.00 -0.02 0.00 0.05 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 0.00 0.00 0.02 0.01 -0.08 0.00 -0.00 -0.01 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 0.01 0.04 -0.08 -0.07 -0.07 0.11 0.07 0.06 -0.40 0.21 -0.08 0.28 -0.20 0.52 0.09 0.11 -0.37 -0.02 -0.10 0.01 0.01 -0.00 -0.01 -0.01 0.00 -0.09 -0.03 0.01 0.08 0.13 0.13 0.00 -0.02 0.15 -0.19 -0.15 -0.05 0.12 0.07 0.09 -0.01 -0.00 -0.00 -0.03 -0.05 -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 0.02 0.01 -0.03 -0.06 -0.01 0.04 0.01 0.01 0.01 0.03 0.01 0.00 0.01 -0.02 -0.01 -0.02 -0.02 0.02 0.02 -0.03 0.02 -0.02 -0.01 -0.00 -0.03 0.04 0.01 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.01 -0.01 -0.01 0.01 -0.03 -0.00 0.00 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 -0.04 -0.23 0.38 0.19 0.24 -0.32 -0.18 0.09 -0.24 0.11 -0.13 0.37 -0.22 0.03 0.05 0.02 0.15 0.03 0.06 -0.01 -0.01 0.00 0.05 0.05 -0.01 0.22 0.07 -0.04 -0.09 0.01 0.01 0.06 0.04 0.03 -0.06 0.03 -0.03 -0.20 -0.13 -0.17 0.01 0.00 0.00 0.07 0.10 0.24 -0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 -0.03 0.01 0.06 0.02 -0.01 -0.00 -0.00 0.00 0.02 0.01 0.01 -0.00 -0.01 -0.01 -0.00 -0.01 0.00 0.00 -0.01 0.05 -0.02 0.01 -0.01 -0.00 -0.11 -0.05 -0.01 0.02 0.02 -0.00 0.02 0.00 0.00 0.02 0.00 -0.02 -0.00 0.01 -0.01 0.00 -0.01 -0.04 0.03 0.05 -0.01 0.01 -0.00 0.00 0.06 -0.06 0.04 -0.00 -0.00 -0.01 0.00 -0.02 -0.02 -0.01 0.05 0.04 -0.05 0.08 -0.03 0.04 -0.12 0.07 0.08 -0.02 0.01 -0.13 -0.01 -0.04 -0.28 -0.36 0.08 0.49 0.58 -0.11 0.06 0.02 -0.03 0.04 0.01 0.01 -0.02 -0.02 0.01 -0.00 -0.03 0.00 0.05 0.02 -0.01 -0.26 0.01 -0.08 0.00 0.01 0.02 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.03 -0.03 0.00 0.06 0.02 -0.01 -0.02 -0.01 0.00 0.01 -0.01 -0.03 -0.05 -0.02 -0.01 0.02 0.03 0.00 0.04 -0.00 -0.03 0.02 0.05 -0.02 -0.04 0.03 0.01 0.01 -0.04 0.02 -0.00 0.00 0.00 -0.03 -0.02 0.00 0.03 0.01 -0.01 0.01 -0.04 0.03 -0.03 -0.00 0.02 0.00 0.04 -0.02 0.02 -0.01 0.01 0.01 0.01 -0.00 -0.02 0.01 0.05 0.11 -0.17 -0.06 -0.10 0.08 0.02 0.17 -0.28 0.09 -0.10 0.34 -0.22 -0.31 0.10 -0.05 0.49 0.01 0.14 -0.09 -0.12 0.02 0.10 0.14 -0.03 -0.20 -0.07 0.01 -0.14 -0.05 -0.04 0.07 0.05 -0.03 0.02 0.11 -0.01 0.03 0.03 0.06 -0.15 -0.01 -0.04 -0.07 -0.10 -0.25 -0.00 -0.00 -0.00 0.03 -0.02 0.02 -0.01 -0.02 0.02 -0.00 -0.03 -0.01 0.02 0.03 -0.02 0.03 -0.02 -0.09 -0.03 -0.01 0.01 -0.00 -0.00 -0.01 0.01 -0.01 0.02 -0.00 -0.01 0.02 -0.03 -0.01 0.03 -0.06 0.18 -0.09 0.02 -0.02 -0.01 0.17 -0.20 0.14 -0.13 -0.11 0.01 -0.13 -0.19 0.04 -0.04 -0.00 0.03 -0.00 0.02 -0.02 0.01 0.02 0.06 -0.02 0.22 -0.10 0.18 -0.02 0.06 -0.02 0.22 -0.10 0.02 0.00 -0.00 -0.10 0.19 0.07 0.18 -0.27 -0.17 -0.13 0.20 -0.06 0.05 -0.20 0.13 0.20 -0.07 0.03 -0.32 0.00 -0.09 0.07 0.13 -0.03 0.19 0.20 -0.04 -0.03 -0.00 0.04 0.08 0.03 0.02 -0.04 -0.03 0.01 -0.01 -0.07 0.00 -0.07 -0.02 0.01 -0.13 -0.01 -0.04 0.02 0.02 0.04 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.02 -0.01 0.01 -0.06 0.09 0.34 0.12 0.05 0.01 0.03 0.02 0.02 -0.07 -0.07 -0.13 -0.01 -0.01 0.02 -0.01 0.00 -0.00 -0.11 -0.03 -0.03 0.01 -0.01 -0.00 0.05 -0.03 0.03 -0.05 -0.06 0.01 0.00 -0.05 0.02 0.19 0.02 -0.15 -0.00 0.00 0.00 -0.07 -0.09 -0.21 -0.02 0.01 -0.01 0.04 0.02 0.00 -0.03 0.09 -0.04 -0.08 -0.01 0.07 -0.10 0.19 0.10 -0.07 0.10 0.10 -0.02 0.08 -0.04 0.01 -0.04 0.02 -0.02 -0.01 -0.01 -0.05 0.00 -0.01 0.18 0.24 -0.05 -0.10 -0.18 0.05 -0.09 -0.06 -0.14 0.01 -0.00 -0.00 -0.02 -0.01 -0.01 0.01 -0.00 0.00 0.26 0.10 0.05 0.27 0.01 0.07 -0.16 -0.19 -0.41 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.02 -0.03 0.02 -0.06 -0.01 0.03 0.05 0.01 -0.01 -0.05 -0.00 0.06 0.08 0.06 0.02 -0.01 -0.01 -0.04 0.02 0.02 -0.02 -0.07 -0.01 -0.00 -0.02 0.01 0.01 -0.00 -0.03 0.01 -0.04 -0.04 0.00 0.01 -0.03 0.02 -0.05 -0.01 0.03 0.00 -0.01 0.01 0.06 0.00 -0.06 -0.00 0.03 -0.01 0.03 0.02 0.00 -0.00 0.05 -0.02 0.03 -0.02 -0.10 0.16 -0.33 -0.19 -0.21 0.41 0.27 0.10 -0.18 0.06 -0.01 0.08 -0.07 -0.12 0.06 -0.02 0.21 -0.01 0.06 0.10 0.15 -0.03 0.06 0.02 0.01 0.33 0.12 -0.00 -0.04 -0.01 -0.01 0.03 0.02 -0.00 0.01 0.04 -0.00 0.10 0.03 -0.04 0.13 0.01 0.03 0.10 0.16 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 -0.02 0.01 0.00 -0.00 -0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 0.00 0.01 -0.02 -0.02 -0.01 -0.04 -0.01 0.00 0.00 0.00 0.16 -0.00 0.03 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.05 0.02 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.06 0.11 0.06 -0.08 0.12 0.07 0.02 0.01 -0.02 -0.23 0.37 -0.10 -0.54 0.06 -0.10 -0.49 0.07 -0.07 -0.00 -0.00 0.00 0.00 0.01 -0.00 0.01 0.00 0.00 -0.08 -0.08 -0.19 -0.18 -0.17 -0.10 -0.12 -0.15 0.05 0.00 0.00 0.00 -0.01 0.00 -0.00 0.00 0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.01 0.04 -0.00 -0.01 -0.02 -0.03 -0.01 0.01 0.01 0.00 -0.01 0.00 0.02 -0.01 0.04 -0.09 -0.09 0.02 -0.01 -0.00 0.01 0.01 -0.00 -0.04 0.00 -0.01 0.01 0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.02 -0.01 -0.00 0.00 0.02 -0.00 0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.01 0.00 0.00 0.01 0.01 -0.29 0.50 0.39 -0.27 0.47 0.32 -0.03 0.16 -0.07 0.02 0.03 -0.04 0.13 0.00 0.02 0.11 -0.00 0.03 -0.01 -0.01 -0.00 0.00 0.01 -0.01 -0.04 -0.02 0.00 0.04 0.03 0.07 0.06 0.06 0.02 0.04 0.06 -0.02 -0.02 -0.01 0.01 -0.05 0.00 -0.02 -0.00 -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 -0.01 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.03 0.01 -0.01 0.00 -0.00 0.00 0.07 -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 -0.12 -0.05 -0.05 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.01 -0.00 0.02 -0.02 -0.01 0.13 -0.13 0.06 -0.02 0.01 -0.04 -0.22 0.05 -0.04 -0.15 0.02 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.45 0.03 0.29 0.25 0.40 0.20 0.53 0.13 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.28 0.13 0.08 -0.04 0.01 0.03 -0.20 -0.05 0.07 -0.18 -0.12 -0.11 0.03 0.02 0.03 0.01 -0.01 0.01 0.01 -0.01 -0.01 -0.01 0.00 -0.01 0.11 0.03 0.02 0.01 0.05 -0.02 -0.05 0.03 -0.03 -0.05 0.02 0.11 0.00 -0.00 -0.00 0.14 0.03 -0.09 -0.02 -0.03 0.00 0.05 -0.00 0.02 -0.02 -0.07 0.02 -0.08 -0.09 -0.19 -0.08 0.21 0.14 -0.06 -0.11 -0.10 -0.05 0.12 -0.06 -0.01 0.04 -0.02 0.06 -0.03 0.01 0.01 -0.00 -0.01 -0.15 -0.15 0.01 -0.10 -0.02 -0.02 0.31 0.14 0.11 0.00 0.01 0.02 0.01 0.01 -0.01 -0.01 0.02 -0.01 0.32 0.12 0.02 -0.32 0.01 -0.10 -0.02 0.10 0.35 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.02 -0.01 0.02 0.02 0.01 0.00 -0.00 -0.01 -0.00 -0.02 -0.01 0.00 -0.02 -0.01 0.00 0.00 0.03 0.01 0.09 -0.09 0.02 0.03 0.05 -0.02 -0.02 0.03 -0.02 -0.11 -0.08 0.00 0.07 0.01 0.02 0.07 -0.01 0.02 -0.00 0.00 0.01 -0.01 -0.03 -0.01 0.01 0.00 -0.00 0.03 0.04 -0.01 -0.10 -0.05 -0.01 0.00 0.10 -0.04 -0.01 -0.01 -0.01 0.06 -0.09 -0.09 -0.06 -0.02 -0.04 -0.36 0.45 -0.24 -0.22 0.42 -0.03 0.14 -0.06 0.04 -0.04 0.03 -0.02 0.02 -0.08 0.03 -0.03 -0.16 0.06 0.02 0.01 0.01 0.07 0.06 0.14 0.07 0.08 0.00 0.06 0.13 -0.05 0.02 0.00 -0.00 0.35 -0.08 0.13 -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 -0.02 -0.01 0.02 -0.04 -0.02 0.00 0.02 0.02 -0.01 0.03 0.01 -0.00 0.04 0.01 0.01 -0.01 0.03 0.01 0.08 -0.09 0.02 -0.04 -0.06 0.02 -0.02 0.03 -0.02 0.11 0.08 -0.01 -0.08 -0.02 -0.02 -0.07 0.01 -0.02 0.01 -0.00 -0.01 -0.01 -0.02 -0.01 -0.02 -0.01 0.00 -0.03 -0.04 0.01 0.10 0.05 0.01 -0.00 -0.10 0.04 0.01 0.01 0.02 0.11 -0.18 -0.19 -0.05 -0.03 -0.05 -0.35 0.42 -0.23 -0.22 0.41 -0.02 0.13 -0.05 0.03 -0.05 0.03 -0.02 -0.00 0.10 -0.04 0.05 0.18 -0.06 -0.01 -0.01 -0.02 0.07 0.06 0.13 0.06 0.07 -0.00 0.06 0.13 -0.05 -0.03 -0.01 -0.00 -0.33 0.08 -0.13 0.01 -0.01 -0.03 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 -0.01 -0.00 -0.00 -0.00 -0.00 -0.01 -0.07 -0.03 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.02 -0.01 -0.02 -0.02 -0.06 0.05 -0.03 -0.02 -0.01 0.05 0.14 0.61 -0.20 -0.06 0.35 0.56 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.05 -0.12 -0.17 0.07 0.09 0.07 0.02 -0.21 0.07 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 -0.01 0.01 0.01 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 -0.01 -0.05 0.01 -0.06 0.01 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.01 -0.00 -0.00 -0.01 0.00 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.07 -0.38 0.58 0.64 0.16 0.22 -0.07 -0.01 -0.01 -0.04 0.03 0.05 0.00 0.03 -0.01 -0.03 0.02 0.03 -0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.00 0.00 -0.01 0.04 0.01 0.04 0.01 0.01 -0.06 -0.04 0.06 -0.02 0.02 0.02 0.03 -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 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.01 0.00 -0.01 0.01 -0.00 -0.00 -0.00 -0.01 0.02 -0.02 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.02 -0.04 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 -0.05 0.06 0.07 0.02 0.02 0.03 0.10 -0.03 0.01 0.03 -0.08 -0.01 -0.11 0.02 0.06 -0.01 -0.05 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.39 0.05 -0.13 -0.09 -0.12 0.65 0.44 -0.33 0.14 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 0.01 -0.00 -0.00 0.00 -0.00 0.03 -0.04 -0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.00 0.03 -0.03 -0.02 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 0.03 -0.02 -0.02 -0.01 -0.01 0.02 -0.01 0.01 0.02 -0.05 0.00 -0.04 0.19 -0.10 -0.09 0.11 0.18 -0.01 -0.01 0.00 -0.00 -0.01 0.00 0.02 0.00 -0.00 -0.31 0.38 0.44 -0.24 -0.35 0.06 0.12 0.48 -0.15 0.01 0.01 0.01 -0.00 -0.00 -0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.07 -0.03 -0.00 -0.02 0.00 0.01 -0.11 -0.05 -0.03 -0.01 -0.02 -0.03 -0.00 0.01 -0.00 -0.00 -0.00 0.00 0.11 0.01 0.02 0.00 -0.00 -0.00 -0.05 0.08 -0.05 -0.07 -0.10 0.02 -0.05 -0.07 0.02 0.17 0.08 0.05 0.00 -0.00 -0.00 0.21 0.09 0.04 0.01 -0.02 0.01 -0.03 0.05 -0.03 0.07 0.01 0.02 -0.10 -0.05 -0.02 0.01 -0.05 0.10 0.10 0.02 0.03 0.01 0.01 -0.00 0.00 -0.01 -0.01 -0.00 0.01 -0.01 -0.01 0.01 0.01 0.26 0.31 -0.06 0.24 0.28 -0.06 -0.40 -0.11 0.12 -0.03 0.03 0.04 -0.02 -0.03 0.00 0.01 0.04 -0.01 -0.24 -0.19 -0.35 0.22 0.05 0.04 -0.13 -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 -0.01 0.00 0.10 0.04 0.01 -0.01 -0.01 -0.02 0.05 0.02 0.02 -0.06 -0.01 0.02 0.00 0.01 -0.00 -0.03 -0.01 0.02 0.13 0.02 0.02 -0.00 -0.00 -0.00 -0.05 0.09 -0.05 -0.07 -0.11 0.03 -0.07 -0.09 0.02 -0.11 -0.05 -0.02 0.00 0.00 0.00 -0.12 -0.05 -0.03 0.01 -0.03 0.02 -0.06 0.06 -0.04 0.09 0.01 0.02 0.06 0.02 0.01 -0.00 0.01 0.03 -0.00 -0.04 -0.04 0.24 0.20 -0.02 0.10 -0.02 -0.29 0.03 0.01 0.00 -0.01 0.01 0.01 0.29 0.34 -0.07 0.27 0.33 -0.07 0.26 0.08 -0.06 0.03 -0.01 -0.01 0.01 0.01 -0.05 -0.04 0.00 -0.00 0.17 0.13 0.22 0.28 0.05 0.06 0.08 0.04 0.03 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 0.01 -0.01 0.02 0.01 0.00 -0.01 -0.00 0.00 0.01 0.00 0.00 -0.01 0.00 -0.00 0.01 -0.01 -0.00 0.05 0.02 -0.05 0.03 0.01 0.00 0.00 0.01 0.00 -0.01 0.02 -0.01 -0.01 -0.02 0.01 -0.01 -0.02 0.00 -0.02 -0.01 -0.00 -0.00 0.00 -0.00 -0.02 -0.01 -0.01 0.00 -0.01 0.00 -0.01 0.01 -0.01 0.02 0.00 0.00 0.01 0.00 0.00 -0.04 0.09 -0.00 -0.05 -0.00 -0.01 -0.52 -0.45 0.06 -0.21 0.03 0.63 -0.06 -0.03 0.00 0.04 -0.02 -0.03 0.06 0.07 -0.02 0.06 0.07 -0.01 0.05 0.01 -0.01 -0.05 0.01 -0.00 -0.01 -0.01 0.09 0.08 -0.02 0.02 0.03 0.02 0.04 0.06 0.01 0.01 0.01 0.01 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 0.02 0.07 0.03 0.00 -0.01 -0.21 -0.09 -0.04 -0.04 -0.01 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.20 -0.13 -0.17 -0.00 0.00 0.00 0.23 0.09 0.03 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 0.20 0.15 0.23 -0.00 0.01 0.01 0.01 -0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 0.30 0.02 -0.27 0.01 -0.01 -0.01 0.01 0.01 -0.00 -0.00 -0.01 0.00 -0.11 -0.14 -0.29 0.01 0.00 -0.00 0.12 -0.14 -0.60 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 0.02 0.01 0.01 -0.02 0.02 -0.01 -0.00 -0.00 0.00 -0.02 -0.01 -0.01 -0.00 0.01 0.00 0.00 0.00 -0.00 0.20 -0.27 0.17 -0.00 -0.00 -0.00 -0.28 0.15 -0.14 -0.11 0.13 -0.09 0.08 -0.15 0.09 -0.02 -0.01 -0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.04 -0.02 0.02 0.34 -0.12 0.15 -0.20 0.28 -0.17 0.01 0.01 0.01 0.01 -0.01 0.01 0.01 -0.02 -0.02 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.23 0.02 -0.07 0.20 -0.03 0.07 0.04 0.01 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.02 0.01 0.01 -0.50 -0.10 -0.10 0.01 0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.02 0.01 0.00 -0.02 -0.01 0.01 0.00 0.00 0.00 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.00 0.13 0.18 -0.05 -0.00 -0.00 -0.00 -0.22 -0.17 0.01 -0.24 -0.24 0.04 0.23 0.28 -0.05 -0.01 -0.00 0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.03 0.04 -0.01 0.22 0.10 0.02 -0.09 -0.16 0.05 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.22 0.33 -0.08 -0.32 -0.41 0.09 0.02 0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 0.01 0.01 -0.22 0.13 -0.12 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.01 0.01 -0.03 -0.08 0.48 -0.03 -0.30 -0.02 -0.01 -0.00 -0.52 0.12 0.47 0.04 -0.02 -0.06 -0.00 -0.00 0.00 -0.09 -0.04 -0.01 0.00 0.00 -0.00 -0.02 -0.01 -0.00 -0.02 -0.01 -0.01 0.01 0.01 -0.00 0.06 0.03 0.03 -0.00 0.00 0.00 0.02 0.03 0.05 0.00 -0.01 0.01 0.02 0.00 0.00 -0.01 0.00 -0.00 -0.03 -0.02 -0.04 -0.11 0.19 0.20 -0.05 -0.08 -0.10 -0.01 -0.02 0.01 -0.00 -0.00 0.01 0.00 -0.00 0.00 -0.01 0.00 -0.00 -0.01 0.02 0.01 -0.01 -0.03 0.01 -0.11 -0.03 0.06 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.07 -0.03 0.00 -0.02 0.01 -0.01 -0.03 0.00 0.03 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.05 -0.00 -0.05 0.00 0.00 -0.00 -0.00 -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 0.02 0.02 0.00 -0.01 -0.01 0.02 -0.10 0.28 0.75 -0.46 -0.30 -0.19 0.00 -0.01 -0.02 0.02 0.08 -0.05 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.02 0.01 -0.01 0.01 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 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.03 0.03 0.04 0.00 -0.00 0.00 0.00 -0.05 -0.03 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -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 -0.04 -0.01 -0.00 0.00 0.01 -0.01 0.06 -0.12 -0.34 -0.39 -0.24 -0.14 -0.09 0.17 0.58 0.08 0.38 -0.26 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.01 0.05 -0.04 0.12 -0.10 -0.01 -0.01 0.02 0.07 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.03 -0.02 -0.03 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.02 0.03 0.09 0.08 0.05 0.03 0.01 -0.04 -0.11 -0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.09 0.35 -0.25 0.40 -0.33 -0.02 -0.10 0.21 0.67 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.04 -0.04 -0.05 -0.00 -0.00 0.00 -0.00 -0.04 -0.01 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.06 0.02 0.01 -0.00 -0.02 0.02 -0.06 0.14 0.37 0.52 0.31 0.18 -0.06 0.11 0.38 0.09 0.40 -0.27 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.04 0.03 0.03 -0.02 -0.00 0.01 -0.02 -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 -0.05 -0.00 -0.04 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 0.75 0.35 0.08 -0.09 -0.35 0.40 0.01 -0.02 -0.06 -0.04 -0.02 -0.01 -0.00 0.01 0.02 -0.01 -0.03 0.02 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 0.01 -0.00 -0.00 0.00 -0.02 -0.03 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 0.02 0.01 -0.02 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.03 0.01 0.00 -0.00 -0.01 0.02 0.02 -0.05 -0.14 -0.04 -0.02 -0.01 0.09 -0.19 -0.57 0.12 0.57 -0.37 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.05 -0.22 0.14 -0.11 0.09 -0.00 -0.02 0.05 0.16 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.03 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.06 -0.04 -0.05 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 0.02 0.04 0.02 0.01 0.01 -0.03 0.07 0.23 -0.02 -0.09 0.06 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.02 -0.11 0.06 -0.56 0.44 0.01 -0.08 0.18 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 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.05 0.06 -0.05 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.48 -0.22 -0.07 -0.13 -0.53 0.64 -0.00 0.00 0.01 0.01 0.00 0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.02 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 -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 -0.02 0.00 0.00 -0.00 0.01 -0.03 -0.11 0.04 0.16 -0.10 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.19 0.68 -0.47 -0.33 0.25 0.02 0.03 -0.08 -0.21 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.05 0.03 -0.03 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.05 0.02 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.55 -0.37 0.32 0.01 -0.01 0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.10 0.62 -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 0.05 -0.03 0.03 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.06 0.02 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.50 0.34 -0.29 -0.02 0.02 -0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.12 0.68 -0.26 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.07 0.04 -0.04 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.03 0.02 -0.01 0.74 -0.51 0.43 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -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 -0.08 -0.02 0.02 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.05 0.16 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.03 0.00 -0.04 0.00 -0.00 0.00 0.91 0.26 -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 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.06 0.00 -0.07 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.02 0.07 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.63 -0.01 0.76 0.00 0.00 -0.00 0.04 0.01 -0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.03 -0.09 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 0.02 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 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.30 0.93 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.04 0.00 -0.05 0.00 0.00 -0.00 -0.16 -0.05 0.04 17 9 9 9 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 17 9 9 9 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.96885 18.99840 18.99840 18.99840 15.99491 14.00307 14.00307 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 345.08557 0.99975 -0.02194 -0.00443 0.02197 0.99973 0.00815 0.00425 -0.00825 0.99996 asymmetric 1 0.01658 0.00711 0.00560 0.34548 0.14813 0.11674 748319.2 27.68 40.71 45.48 52.76 57.13 68.51 103.88 112.18 169.02 177.39 198.07 212.72 252.63 272.61 302.19 366.20 380.95 407.89 430.00 471.02 499.53 516.18 527.48 536.21 630.64 684.01 703.49 727.43 738.03 773.19 847.60 883.25 890.05 933.56 950.97 956.59 977.92 1026.79 1082.26 1102.50 1110.19 1129.97 1216.89 1228.35 1241.19 1269.09 1275.90 1304.06 1315.02 1316.56 1360.41 1413.35 1419.22 1483.28 1512.38 1521.68 1533.38 1552.98 1561.26 1607.16 1610.17 1614.85 1618.06 1651.54 1680.63 1686.88 1769.83 1815.87 1823.72 1846.41 1851.30 1879.24 1888.42 1901.11 1902.21 1922.48 1976.10 2012.53 2027.63 2043.98 2067.96 2071.54 2108.32 2133.98 2137.11 2146.88 2159.57 2172.38 2176.25 2247.11 2299.28 2351.78 2484.52 4295.52 4340.28 4345.12 4362.00 4377.29 4395.26 4431.68 4449.96 4455.49 4595.14 4613.56 4632.58 4670.48 4705.29 4745.96 0.285020 0.306593 0.307538 0.230599 -1579.931075 -1579.909502 -1579.908557 -1579.985496 192.390 79.508 161.931 0.000 0.000 0.000 0.889 2.981 43.410 0.889 2.981 35.241 190.613 73.547 83.280 1 0.593 1.986 6.711 2 0.593 1.984 5.946 3 0.594 1.983 5.726 4 0.594 1.982 5.431 5 0.594 1.981 5.273 6 0.595 1.978 4.914 7 0.598 1.967 4.093 8 0.599 1.964 3.941 9 0.608 1.935 3.142 10 0.610 1.930 3.048 11 0.614 1.916 2.836 12 0.617 1.905 2.700 13 0.628 1.872 2.375 14 0.633 1.854 2.233 15 0.642 1.825 2.043 16 0.665 1.755 1.699 17 0.671 1.738 1.630 18 0.682 1.704 1.512 19 0.692 1.676 1.423 20 0.711 1.621 1.273 21 0.725 1.581 1.179 22 0.734 1.557 1.127 23 0.740 1.541 1.094 24 0.744 1.528 1.069 25 0.798 1.387 0.832 26 0.832 1.305 0.723 27 0.845 1.275 0.686 28 0.861 1.238 0.644 29 0.868 1.221 0.627 30 0.892 1.167 0.571 31 0.946 1.055 0.469 32 0.973 1.002 0.426 33 0.978 0.993 0.419 0.107620e+26 25.031894 57.638065 0.380392e+10 9.580231 22.059297 0.100000e+01 0.000000 0.000000 0.251967e+09 8.401344 19.344810 0.112284e+08 7.050319 16.233959 octanol ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1580.216095 2.601E-9 9.222E-6 0.2850197 0.3065934 -1579.9095016 -1579.9085574 -1579.9854962 -9.1775437,4.4558786,4.7216651,5.9147414,-8.4780333,6.5040883 C01 [X(C15H15Cl1F3N3O1)] -0.554377 2.2838347 -0.8042857 -1.0480313 0.3172879 -0.0104259 0.3400174 -0.2409421 -0.0155868 -0.0414454 -0.0021814 -0.0951583 -0.8789149 -0.3027295 -0.2101045 -0.375505 -0.7649232 -0.2189892 -0.2657246 -0.2354142 -0.4829045 -0.7250148 0.1067916 0.4296851 0.0269599 -0.6044396 -0.1226803 0.3998713 -0.1456082 -0.8548316 -0.5150703 0.2957087 -0.1503025 0.2042623 -1.0069699 0.2711051 -0.1855106 0.2882523 -0.6784015 -0.8006598 -0.2126298 0.0071296 -0.4202282 -1.3886759 -0.0034728 -0.0031103 -0.2752057 -0.7101131 -2.2071778 0.6212087 -0.2811158 0.8767265 -0.4275075 0.1895072 -0.6741449 0.319527 -0.3634469 -2.6367873 0.5340615 0.0258037 0.3481344 -0.5493745 0.1426487 0.3838082 0.1196744 -0.5753823 -1.1486738 0.2626825 -0.1499924 0.2516575 -0.4952901 0.0556621 0.051551 0.0216675 -0.4443384 3.0606241 -0.6553901 -0.0959786 -0.632372 0.5441387 -0.2749343 -0.1222381 -0.2627978 0.6635982 0.5035552 0.3912897 0.0077648 0.4080338 0.8050014 -0.1507681 -0.080671 -0.0483558 0.2353995 0.3550576 -0.0957685 0.0198141 0.0343904 0.9158228 0.1751239 0.0910288 0.3433536 0.5377641 1.8338306 -0.345361 -0.0043775 -0.6490752 0.3011214 0.0048612 0.0771843 -0.0293421 0.1346662 0.1174112 -0.0744372 -0.0159111 -0.0634166 0.0533071 -0.0164202 0.0100472 0.006662 0.2017886 -0.3554443 0.1989768 0.0931675 -0.0364996 -0.4327032 -0.1221843 -0.0227294 -0.044325 -0.2197399 -0.4872715 0.0591377 0.0579506 0.4127744 -0.1032596 0.0736837 0.1818444 0.0070484 -0.1275881 -0.2617953 -0.1129724 -0.0567379 0.1376144 0.041756 0.078391 0.0588062 0.0210629 -0.0492584 0.8174487 -0.31168 0.0747383 -0.1368734 -0.0386124 -0.0617257 -0.3443268 0.0868299 -0.1696335 0.0015113 0.0126955 -0.0137623 0.0160544 0.0625378 0.0083762 -0.0204193 0.0124899 0.1060705 0.8614022 -0.3431195 0.3926376 -0.533897 0.257911 -0.1798811 0.7824307 -0.3035761 0.2830763 2.0795569 -0.1054871 -0.075319 0.1582097 2.5904405 0.1605943 0.0368921 0.176557 2.0598437 0.0460551 0.0840337 0.0365616 0.0932378 0.0309629 0.0567208 0.0903344 0.0681137 -0.0681586 1.2764507 -0.4946333 0.0307398 -0.6695811 0.0661419 -0.0471281 -0.0425177 -0.0464238 -0.0667539 -0.0615842 0.0101841 -0.1762618 0.0592608 -0.1849975 -0.0513584 -0.3499744 0.0017486 0.1762891 -0.1267711 -0.0328881 -0.021567 0.1092386 -0.006719 0.0344913 -0.0231035 0.0417643 0.0917066 0.0796945 -0.0030565 0.0553737 -0.0488466 -0.0476492 -0.0199826 0.0551174 -0.060118 0.0213781 0.0640001 0.0190451 0.0083133 -0.0457123 -0.0625364 0.1052246 0.0404932 0.033311 -0.1838291 -0.2007651 0.1252916 -0.0441799 0.0310295 -0.0509782 -0.013111 -0.1235387 -0.0139928 0.0312471 0.0011002 -0.0234282 -0.0087638 -0.0007521 0.0489981 0.0722274 0.0058686 0.122662 -0.1835477 -0.0030969 0.0517262 0.0294904 0.0548309 -0.1163678 -0.0928787 0.0297205 -0.1379228 0.0144882 0.0251912 -0.0442599 -0.0617783 -0.0325114 0.0811958 -0.0424958 -0.0732773 -0.0450581 0.1545937 0.0589471 -0.0306033 -0.0266328 -0.0200937 0.1401855 -0.0261835 -0.0286585 -0.0227335 0.1611484 0.1356036 0.0264017 -0.0107677 0.0185269 0.2299809 0.0529097 0.0095153 0.0383719 0.102463 0.0416825 0.07121 0.0032606 0.0994479 -0.0699238 -0.0941701 0.0248171 -0.1273428 0.0052223 -0.1297985 -0.1317617 -0.0061164 -0.1536602 -0.0545568 0.0211082 0.0004302 0.0232732 0.0953833 0.0414702 0.0043956 0.0406627 0.0308959 0.0622609 0.0888926 -0.0072163 0.10043 -0.17738 0.0990075 0.0312392 0.0179024 0.0217529 0.1822244 0.0076162 0.0377611 0.0038062 0.1233331 0.0948212 0.0516054 0.0162578 0.0492251 0.0344194 -0.0549284 -0.0011052 -0.0542277 0.1536114 -0.0075645 0.0452329 0.0728415 0.0367429 0.1980201 0.009735 0.0421899 0.0180198 0.0973944 385.8154782|-33.87898|259.7642809|-1.0654733|8.4785407|227.8787993 0.000004375 -0.000000196 0.000013494 -0.000015730 -0.000007082 -0.000001839 0.000000159 0.000000427 -0.000007926 0.000001584 -0.000007714 0.000007599 -0.000003341 0.000010433 0.000008979 0.000007052 -0.000015759 0.000001259 0.000008923 0.000026077 0.000004651 -0.000010852 -0.000000734 -0.000020992 -0.000006863 -0.000011018 0.000007860 -0.000018626 -0.000008529 -0.000018469 -0.000008612 -0.000010019 -0.000000279 0.000009294 -0.000014034 0.000001735 -0.000000718 0.000013503 -0.000010139 0.000004996 -0.000020866 -0.000011770 0.000000680 -0.000005552 0.000006374 -0.000014734 0.000002047 0.000006325 0.000006666 -0.000000179 0.000005717 0.000008857 -0.000005696 -0.000001414 0.000014030 0.000008630 -0.000018568 0.000004315 0.000041868 0.000023228 -0.000003184 -0.000003680 0.000005856 0.000014167 0.000003628 0.000012629 -0.000011981 -0.000000211 -0.000008070 0.000002454 0.000004503 0.000003383 -0.000000821 0.000003869 0.000002190 0.000007196 0.000005866 -0.000002579 0.000001721 -0.000000061 0.000002045 -0.000002436 -0.000001072 0.000002898 0.000001216 -0.000005467 0.000000265 0.000003209 -0.000000077 0.000004386 0.000001595 0.000003870 0.000009461 -0.000004741 -0.000001414 -0.000004465 -0.000002801 0.000002938 -0.000004177 -0.000004475 -0.000002494 -0.000005737 0.000001283 -0.000000157 -0.000009470 0.000003015 -0.000002238 -0.000003784 0.000003184 -0.000001620 0.000007633 -0.000000059 -0.000001790 -0.000008289 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 13-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C15H15ClF3N3O)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/triflumizole_E/octanol/CONF73 #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 triflumizole_E CONF73 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 6.7500000 6.7500000 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2141.0405068225 38 38 38 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 -0.0426227917 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.188899 0.000000 6.085690 2.171903 0.000000 6.113204 2.169656 2.173399 0.000000 7.555367 6.513957 4.624965 5.901494 0.000000 8.123519 5.849474 4.009740 4.363329 2.905332 0.000000 5.954552 4.230051 2.982512 2.914267 3.521875 2.292803 0.000000 10.020829 7.515586 5.833214 5.666760 4.799726 2.222986 4.091265 0.000000 6.767325 4.851379 3.103544 3.690275 2.446180 1.408642 1.270105 3.573819 0.000000 6.696787 5.110749 3.224677 4.554140 1.413823 2.484179 2.497817 4.674003 1.523177 0.000000 7.227945 7.133970 5.495166 6.479315 1.439111 3.557731 3.767110 5.271296 3.018425 2.390244 0.000000 4.554491 3.675595 2.981473 2.991548 4.019627 3.614761 1.402278 5.486128 2.345049 2.936237 4.060122 0.000000 8.567737 8.622126 6.895938 7.897338 2.400723 4.464333 5.136224 5.746457 4.296392 3.694407 1.517722 5.543402 0.000000 4.022477 2.378114 2.378366 2.380885 4.949506 4.560551 2.451634 6.424721 3.308661 3.677349 5.201217 1.407150 6.715466 0.000000 4.022602 4.790318 4.288466 4.303299 4.269326 4.408529 2.423680 6.202171 3.190665 3.551384 3.834598 1.399991 5.231109 2.412993 0.000000 2.724966 2.712689 3.445022 3.459993 5.883753 5.882272 3.723432 7.772384 4.569682 4.712323 5.966001 2.435101 7.466924 1.394726 2.788486 0.000000 9.261659 6.740407 4.705477 5.395688 2.976628 1.394534 3.607635 2.260027 2.516028 2.950885 3.911193 4.849983 4.469660 5.696403 5.626932 7.007554 0.000000 9.689321 9.191475 7.330688 8.160284 2.973548 4.156092 5.415676 4.874971 4.480507 4.222279 2.543742 6.152934 1.530368 7.385298 6.030694 8.323999 3.892507 0.000000 8.726643 6.453872 4.872686 4.626251 4.149879 1.381479 2.818941 1.306672 2.484342 3.797759 4.529532 4.205146 5.290588 5.184775 4.929283 6.510516 2.223895 4.738564 0.000000 5.223858 1.351257 1.363059 1.356297 5.370977 4.540720 2.891340 6.251836 3.534561 3.969695 5.962643 2.517985 7.440736 1.503239 3.793508 2.504132 5.513821 7.930254 5.148048 0.000000 2.732155 4.969561 4.960997 4.983904 5.317473 5.759707 3.700837 7.583819 4.479820 4.609543 4.812709 2.427861 6.157239 2.789019 1.388892 2.420238 6.945619 7.140628 6.303460 4.292162 0.000000 1.763077 4.100056 4.607186 4.630367 6.028305 6.370819 4.191695 8.262675 5.028140 5.091042 5.787721 2.791420 7.210221 2.400379 2.398876 1.387428 7.534484 8.203306 6.971002 3.775986 1.391163 0.000000 10.317500 7.664432 5.736309 6.065954 4.209455 2.194490 4.449237 1.389676 3.571109 4.263314 4.945338 5.802333 5.286475 6.684178 6.558888 8.035005 1.360492 4.370413 2.152055 6.435349 7.925358 8.565093 0.000000 5.702699 4.671302 3.099519 4.489999 2.080788 3.390292 2.634128 5.606513 2.142711 1.094082 2.625044 2.500835 4.061200 3.086686 2.955909 3.893699 4.025113 4.889768 4.601204 3.649582 3.786308 4.177069 5.315284 0.000000 7.263162 4.976573 2.904940 4.568855 2.025222 2.797575 3.135148 4.868632 2.138577 1.092952 3.302203 3.623328 4.425707 4.049456 4.452490 5.110783 2.906700 4.823200 4.157428 3.963751 5.431917 5.701992 4.250660 1.769516 0.000000 7.010815 6.930820 5.409994 6.026322 2.085088 3.124479 3.154307 4.703613 2.634555 2.604105 1.098619 3.558472 2.157024 4.858187 3.272437 5.689437 3.783002 2.760907 3.849748 5.684831 4.404091 5.487798 4.661493 2.865845 3.633012 0.000000 6.461390 6.962909 5.533051 6.604796 2.075077 4.358507 4.052330 6.226481 3.519284 2.694176 1.097669 3.960958 2.173143 4.976627 3.514747 5.507864 4.829158 3.498258 5.365862 5.905347 4.225148 5.173021 5.941897 2.467963 3.606319 1.777785 0.000000 8.938766 8.960056 7.184083 8.433989 2.622366 5.107832 5.822704 6.474275 4.890457 3.987142 2.139694 6.153141 1.095806 7.196600 5.896248 7.889869 4.920480 2.170411 6.077876 7.857468 6.716606 7.663974 5.822404 4.302233 4.532888 3.055165 2.504968 0.000000 8.530183 9.182671 7.611428 8.476029 3.330818 5.240374 5.640643 6.439976 4.988392 4.495740 2.121090 5.899116 1.095791 7.119968 5.332035 7.740130 5.405467 2.166795 5.927006 8.012015 6.126116 7.291626 6.142685 4.688844 5.333787 2.495470 2.430992 1.758929 0.000000 4.878493 5.759494 5.010610 5.020284 4.010845 4.208572 2.634326 5.837640 3.194627 3.619126 3.289453 2.144623 4.536453 3.392538 1.082944 3.871395 5.391011 5.273135 4.627514 4.659750 2.146435 3.383121 6.229506 3.234754 4.646827 2.550606 3.100298 5.324667 4.522235 0.000000 2.862215 2.348861 3.680256 3.694377 6.720432 6.685488 4.600622 8.552742 5.406978 5.488168 6.919205 3.415068 8.422791 2.153041 3.869680 1.081202 7.751576 9.286842 7.322806 2.706730 3.399245 2.148082 8.783063 4.673113 5.723575 6.704939 6.440756 8.779656 8.734368 4.952594 0.000000 9.319455 6.823507 4.684481 5.783043 2.559190 2.170292 4.067196 3.316304 2.840606 2.693793 3.752489 5.131019 4.245132 5.877316 5.887534 7.118008 1.074836 3.832170 3.250447 5.678878 7.121049 7.649812 2.227083 3.775667 2.401512 3.928995 4.598915 4.462768 5.280946 5.713373 7.815586 0.000000 9.943834 8.878933 6.891936 7.833386 2.696434 3.687719 5.284105 4.370863 4.192803 3.891714 2.832079 6.155563 2.180030 7.290523 6.275620 8.331687 3.109804 1.092656 4.380142 7.634960 7.451674 8.388746 3.610586 4.728515 4.275871 3.136440 3.852431 2.527196 3.081901 5.651257 9.233680 2.923608 0.000000 10.618765 10.275449 8.399463 9.249393 3.962045 5.182107 6.501279 5.657632 5.571361 5.268626 3.490223 7.221828 2.176455 8.461429 7.026910 9.367136 4.793828 1.093941 5.674111 9.020588 8.085657 9.186960 5.113782 5.911568 5.816859 3.759928 4.328108 2.520819 2.501739 6.221573 10.334856 4.689919 1.768098 0.000000 9.548132 9.069557 7.304372 7.842467 3.368184 3.835786 5.045438 4.293157 4.271680 4.383361 2.796298 5.865749 2.177283 7.179892 5.714719 8.156347 3.807037 1.095322 4.134359 7.759232 6.892569 8.017855 4.086356 5.054961 5.092409 2.562410 3.785658 3.083766 2.531529 4.868969 9.157237 4.045655 1.766325 1.769450 0.000000 8.269305 6.263805 4.989632 4.322431 4.735651 2.151600 2.616732 2.134880 2.780027 4.251997 4.897457 3.891103 5.767479 4.883342 4.535910 6.144370 3.250823 5.348466 1.077559 4.972410 5.866852 6.545266 3.205891 4.862055 4.745715 4.047944 5.613763 6.642862 6.255656 4.246530 6.973986 4.230619 5.164915 6.290589 4.620186 0.000000 2.875294 6.023246 6.013667 6.039687 5.825882 6.494721 4.569323 8.247785 5.273470 5.333308 5.084372 3.407334 6.270795 3.871900 2.147751 3.400975 7.653531 7.335758 6.994872 5.375029 1.082882 2.154005 8.605697 4.516395 6.228255 4.686522 4.400447 6.835194 6.051404 2.474871 4.292940 7.822269 7.788092 8.195719 7.081217 6.536794 0.000000 11.360866 8.580436 6.612463 7.014134 4.936844 3.250608 5.518363 2.160553 4.597174 5.134146 5.710817 6.861773 5.838715 7.713668 7.611802 9.066440 2.194638 4.755507 3.175177 7.393938 8.974146 9.613526 1.078961 6.214352 5.008318 5.527607 6.738917 6.273653 6.718065 7.257417 9.789829 2.741031 3.901416 5.320953 4.568919 4.192373 9.638995 0.000000 C15H15ClF3N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3454800 0.1481304 0.1167432 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= 604 RedAO= T EigKep= 1.45D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 9.61D-07 NBFU= 602 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= 621 621 621 621 621 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1580.21609498197 -1580.21609498 1 1.574857822810e+03 -7.997409383260e+03 2.701339585999e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774070521 LenY= 3773676765 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. PT1096.100S Mon Dec 13 04:14:15 2021 GINC-BELVIS19 PAULAPLA 13-Dec-2021 0 Wavefunction triflumizole_E CONF73 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1580.216095 RMSD=3.851e-09 Dipole=-0.5543761,2.2838348,-0.8042855 Quadrupole=-9.1775362,4.4558752,4.721661,5.914735,-8.4780319,6.5040869 PG=C01 [X(C15H15Cl1F3N3O1)] 0 -5.1581626895 1.5616157911 0.4783639162 0 -2.6970308396 -2.7828310423 -0.9334720254 0 -0.7067390255 -2.1008520515 -1.4727343271 0 -1.0651000484 -2.9790976765 0.4827518235 0 2.1227812714 1.5569711788 -1.539407253 0 2.6421780648 -0.6926384875 0.2242352156 0 0.4241053497 -0.4904077756 0.7684796637 0 4.3316448764 -1.5197480544 1.4088270074 0 1.3423063935 -0.237769804 -0.0719057283 0 1.1858323702 0.508731789 -1.3903587174 0 1.8930213968 2.6714601703 -0.6584043621 0 -0.8814263219 0.0030459498 0.6325627991 0 3.0579198379 3.6358878384 -0.7863512416 0 -1.9156671258 -0.7885445529 0.0998319174 0 -1.1987982176 1.2734832505 1.1277802373 0 -3.2251368637 -0.310877374 0.0510229736 0 3.7323551189 -0.7802033422 -0.640964542 0 4.3849710253 3.0427068891 -0.3077111551 0 3.0765057897 -1.1587502739 1.4500339267 0 -1.604298085 -2.1532366362 -0.4482480695 0 -2.5002671728 1.7561359177 1.0803788835 0 -3.5032046041 0.9569577999 0.5411533855 0 4.7494411511 -1.293075993 0.102968925 0 0.1580176454 0.8755877172 -1.4680096696 0 1.3568120283 -0.1937853217 -2.2099807789 0 1.8112831132 2.3154226782 0.3777032816 0 0.944133689 3.1521507999 -0.9293771256 0 3.1382396694 3.9571082623 -1.8309357723 0 2.8108906805 4.5278342508 -0.199694815 0 -0.4103469989 1.8818232756 1.5532625836 0 -4.0131183089 -0.9213713614 -0.3677599187 0 3.6801940945 -0.4696562504 -1.6686379784 0 4.6700040716 2.1731179456 -0.904761776 0 5.1911154955 3.7787572353 -0.3788949978 0 4.315858526 2.720463955 0.7368528499 0 2.4224156266 -1.1909981539 2.3057550364 0 -2.7282554437 2.7441817591 1.4604045939 0 5.7578289372 -1.5093630163 -0.2140960341 Gaussian 16 13-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C15H15ClF3N3O)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/triflumizole_E/octanol/CONF73 #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 triflumizole_E CONF73 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 6.7500000 6.7500000 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2141.0405068225 38 38 38 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 -0.0426227917 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.188899 0.000000 6.085690 2.171903 0.000000 6.113204 2.169656 2.173399 0.000000 7.555367 6.513957 4.624965 5.901494 0.000000 8.123519 5.849474 4.009740 4.363329 2.905332 0.000000 5.954552 4.230051 2.982512 2.914267 3.521875 2.292803 0.000000 10.020829 7.515586 5.833214 5.666760 4.799726 2.222986 4.091265 0.000000 6.767325 4.851379 3.103544 3.690275 2.446180 1.408642 1.270105 3.573819 0.000000 6.696787 5.110749 3.224677 4.554140 1.413823 2.484179 2.497817 4.674003 1.523177 0.000000 7.227945 7.133970 5.495166 6.479315 1.439111 3.557731 3.767110 5.271296 3.018425 2.390244 0.000000 4.554491 3.675595 2.981473 2.991548 4.019627 3.614761 1.402278 5.486128 2.345049 2.936237 4.060122 0.000000 8.567737 8.622126 6.895938 7.897338 2.400723 4.464333 5.136224 5.746457 4.296392 3.694407 1.517722 5.543402 0.000000 4.022477 2.378114 2.378366 2.380885 4.949506 4.560551 2.451634 6.424721 3.308661 3.677349 5.201217 1.407150 6.715466 0.000000 4.022602 4.790318 4.288466 4.303299 4.269326 4.408529 2.423680 6.202171 3.190665 3.551384 3.834598 1.399991 5.231109 2.412993 0.000000 2.724966 2.712689 3.445022 3.459993 5.883753 5.882272 3.723432 7.772384 4.569682 4.712323 5.966001 2.435101 7.466924 1.394726 2.788486 0.000000 9.261659 6.740407 4.705477 5.395688 2.976628 1.394534 3.607635 2.260027 2.516028 2.950885 3.911193 4.849983 4.469660 5.696403 5.626932 7.007554 0.000000 9.689321 9.191475 7.330688 8.160284 2.973548 4.156092 5.415676 4.874971 4.480507 4.222279 2.543742 6.152934 1.530368 7.385298 6.030694 8.323999 3.892507 0.000000 8.726643 6.453872 4.872686 4.626251 4.149879 1.381479 2.818941 1.306672 2.484342 3.797759 4.529532 4.205146 5.290588 5.184775 4.929283 6.510516 2.223895 4.738564 0.000000 5.223858 1.351257 1.363059 1.356297 5.370977 4.540720 2.891340 6.251836 3.534561 3.969695 5.962643 2.517985 7.440736 1.503239 3.793508 2.504132 5.513821 7.930254 5.148048 0.000000 2.732155 4.969561 4.960997 4.983904 5.317473 5.759707 3.700837 7.583819 4.479820 4.609543 4.812709 2.427861 6.157239 2.789019 1.388892 2.420238 6.945619 7.140628 6.303460 4.292162 0.000000 1.763077 4.100056 4.607186 4.630367 6.028305 6.370819 4.191695 8.262675 5.028140 5.091042 5.787721 2.791420 7.210221 2.400379 2.398876 1.387428 7.534484 8.203306 6.971002 3.775986 1.391163 0.000000 10.317500 7.664432 5.736309 6.065954 4.209455 2.194490 4.449237 1.389676 3.571109 4.263314 4.945338 5.802333 5.286475 6.684178 6.558888 8.035005 1.360492 4.370413 2.152055 6.435349 7.925358 8.565093 0.000000 5.702699 4.671302 3.099519 4.489999 2.080788 3.390292 2.634128 5.606513 2.142711 1.094082 2.625044 2.500835 4.061200 3.086686 2.955909 3.893699 4.025113 4.889768 4.601204 3.649582 3.786308 4.177069 5.315284 0.000000 7.263162 4.976573 2.904940 4.568855 2.025222 2.797575 3.135148 4.868632 2.138577 1.092952 3.302203 3.623328 4.425707 4.049456 4.452490 5.110783 2.906700 4.823200 4.157428 3.963751 5.431917 5.701992 4.250660 1.769516 0.000000 7.010815 6.930820 5.409994 6.026322 2.085088 3.124479 3.154307 4.703613 2.634555 2.604105 1.098619 3.558472 2.157024 4.858187 3.272437 5.689437 3.783002 2.760907 3.849748 5.684831 4.404091 5.487798 4.661493 2.865845 3.633012 0.000000 6.461390 6.962909 5.533051 6.604796 2.075077 4.358507 4.052330 6.226481 3.519284 2.694176 1.097669 3.960958 2.173143 4.976627 3.514747 5.507864 4.829158 3.498258 5.365862 5.905347 4.225148 5.173021 5.941897 2.467963 3.606319 1.777785 0.000000 8.938766 8.960056 7.184083 8.433989 2.622366 5.107832 5.822704 6.474275 4.890457 3.987142 2.139694 6.153141 1.095806 7.196600 5.896248 7.889869 4.920480 2.170411 6.077876 7.857468 6.716606 7.663974 5.822404 4.302233 4.532888 3.055165 2.504968 0.000000 8.530183 9.182671 7.611428 8.476029 3.330818 5.240374 5.640643 6.439976 4.988392 4.495740 2.121090 5.899116 1.095791 7.119968 5.332035 7.740130 5.405467 2.166795 5.927006 8.012015 6.126116 7.291626 6.142685 4.688844 5.333787 2.495470 2.430992 1.758929 0.000000 4.878493 5.759494 5.010610 5.020284 4.010845 4.208572 2.634326 5.837640 3.194627 3.619126 3.289453 2.144623 4.536453 3.392538 1.082944 3.871395 5.391011 5.273135 4.627514 4.659750 2.146435 3.383121 6.229506 3.234754 4.646827 2.550606 3.100298 5.324667 4.522235 0.000000 2.862215 2.348861 3.680256 3.694377 6.720432 6.685488 4.600622 8.552742 5.406978 5.488168 6.919205 3.415068 8.422791 2.153041 3.869680 1.081202 7.751576 9.286842 7.322806 2.706730 3.399245 2.148082 8.783063 4.673113 5.723575 6.704939 6.440756 8.779656 8.734368 4.952594 0.000000 9.319455 6.823507 4.684481 5.783043 2.559190 2.170292 4.067196 3.316304 2.840606 2.693793 3.752489 5.131019 4.245132 5.877316 5.887534 7.118008 1.074836 3.832170 3.250447 5.678878 7.121049 7.649812 2.227083 3.775667 2.401512 3.928995 4.598915 4.462768 5.280946 5.713373 7.815586 0.000000 9.943834 8.878933 6.891936 7.833386 2.696434 3.687719 5.284105 4.370863 4.192803 3.891714 2.832079 6.155563 2.180030 7.290523 6.275620 8.331687 3.109804 1.092656 4.380142 7.634960 7.451674 8.388746 3.610586 4.728515 4.275871 3.136440 3.852431 2.527196 3.081901 5.651257 9.233680 2.923608 0.000000 10.618765 10.275449 8.399463 9.249393 3.962045 5.182107 6.501279 5.657632 5.571361 5.268626 3.490223 7.221828 2.176455 8.461429 7.026910 9.367136 4.793828 1.093941 5.674111 9.020588 8.085657 9.186960 5.113782 5.911568 5.816859 3.759928 4.328108 2.520819 2.501739 6.221573 10.334856 4.689919 1.768098 0.000000 9.548132 9.069557 7.304372 7.842467 3.368184 3.835786 5.045438 4.293157 4.271680 4.383361 2.796298 5.865749 2.177283 7.179892 5.714719 8.156347 3.807037 1.095322 4.134359 7.759232 6.892569 8.017855 4.086356 5.054961 5.092409 2.562410 3.785658 3.083766 2.531529 4.868969 9.157237 4.045655 1.766325 1.769450 0.000000 8.269305 6.263805 4.989632 4.322431 4.735651 2.151600 2.616732 2.134880 2.780027 4.251997 4.897457 3.891103 5.767479 4.883342 4.535910 6.144370 3.250823 5.348466 1.077559 4.972410 5.866852 6.545266 3.205891 4.862055 4.745715 4.047944 5.613763 6.642862 6.255656 4.246530 6.973986 4.230619 5.164915 6.290589 4.620186 0.000000 2.875294 6.023246 6.013667 6.039687 5.825882 6.494721 4.569323 8.247785 5.273470 5.333308 5.084372 3.407334 6.270795 3.871900 2.147751 3.400975 7.653531 7.335758 6.994872 5.375029 1.082882 2.154005 8.605697 4.516395 6.228255 4.686522 4.400447 6.835194 6.051404 2.474871 4.292940 7.822269 7.788092 8.195719 7.081217 6.536794 0.000000 11.360866 8.580436 6.612463 7.014134 4.936844 3.250608 5.518363 2.160553 4.597174 5.134146 5.710817 6.861773 5.838715 7.713668 7.611802 9.066440 2.194638 4.755507 3.175177 7.393938 8.974146 9.613526 1.078961 6.214352 5.008318 5.527607 6.738917 6.273653 6.718065 7.257417 9.789829 2.741031 3.901416 5.320953 4.568919 4.192373 9.638995 0.000000 C15H15ClF3N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3454800 0.1481304 0.1167432 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= 604 RedAO= T EigKep= 1.45D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 9.61D-07 NBFU= 602 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= 621 621 621 621 621 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1580.21609498197 -1580.21609498 1 1.574857822810e+03 -7.997409383260e+03 2.701339585999e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774070521 LenY= 3773676765 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 3.9879 310.90 0.0178 0.000 89 90 0.67804 89 91 0.14134 -1580.06954078 2 Singlet-A 4.3683 283.83 0.0515 0.000 88 90 0.69048 88 91 0.11418 3 Singlet-A 4.5920 270.00 0.0768 0.000 86 92 -0.17998 89 90 -0.13046 89 91 0.64940 4 Singlet-A 4.9351 251.23 0.0102 0.000 88 90 -0.11410 88 91 0.68897 5 Singlet-A 5.1024 242.99 0.4849 0.000 85 90 -0.10434 87 90 -0.34741 89 92 0.57666 6 Singlet-A 5.1565 240.44 0.0226 0.000 85 90 -0.24538 87 90 0.56664 89 91 -0.11316 89 92 0.28042 7 Singlet-A 5.2763 234.98 0.0026 0.000 88 92 0.70010 8 Singlet-A 5.3743 230.70 0.0038 0.000 84 90 0.62254 84 91 0.21288 85 90 -0.20158 9 Singlet-A 5.5054 225.20 0.1970 0.000 85 90 -0.12028 86 90 0.66152 86 91 0.14850 10 Singlet-A 5.5991 221.44 0.0622 0.000 84 90 0.19728 85 90 0.53850 86 90 0.10914 86 91 0.18709 87 90 0.16963 87 91 -0.19991 89 92 0.15133 PT35839.200S Mon Dec 13 04:53:59 2021 GINC-BELVIS19 PAULAPLA 13-Dec-2021 0 Electronic spectrum triflumizole_E CONF73 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1580.216095 RMSD=5.177e-09 PG=C01 [X(C15H15Cl1F3N3O1)] 0 -5.1581626895 1.5616157911 0.4783639162 0 -2.6970308396 -2.7828310423 -0.9334720254 0 -0.7067390255 -2.1008520515 -1.4727343271 0 -1.0651000484 -2.9790976765 0.4827518235 0 2.1227812714 1.5569711788 -1.539407253 0 2.6421780648 -0.6926384875 0.2242352156 0 0.4241053497 -0.4904077756 0.7684796637 0 4.3316448764 -1.5197480544 1.4088270074 0 1.3423063935 -0.237769804 -0.0719057283 0 1.1858323702 0.508731789 -1.3903587174 0 1.8930213968 2.6714601703 -0.6584043621 0 -0.8814263219 0.0030459498 0.6325627991 0 3.0579198379 3.6358878384 -0.7863512416 0 -1.9156671258 -0.7885445529 0.0998319174 0 -1.1987982176 1.2734832505 1.1277802373 0 -3.2251368637 -0.310877374 0.0510229736 0 3.7323551189 -0.7802033422 -0.640964542 0 4.3849710253 3.0427068891 -0.3077111551 0 3.0765057897 -1.1587502739 1.4500339267 0 -1.604298085 -2.1532366362 -0.4482480695 0 -2.5002671728 1.7561359177 1.0803788835 0 -3.5032046041 0.9569577999 0.5411533855 0 4.7494411511 -1.293075993 0.102968925 0 0.1580176454 0.8755877172 -1.4680096696 0 1.3568120283 -0.1937853217 -2.2099807789 0 1.8112831132 2.3154226782 0.3777032816 0 0.944133689 3.1521507999 -0.9293771256 0 3.1382396694 3.9571082623 -1.8309357723 0 2.8108906805 4.5278342508 -0.199694815 0 -0.4103469989 1.8818232756 1.5532625836 0 -4.0131183089 -0.9213713614 -0.3677599187 0 3.6801940945 -0.4696562504 -1.6686379784 0 4.6700040716 2.1731179456 -0.904761776 0 5.1911154955 3.7787572353 -0.3788949978 0 4.315858526 2.720463955 0.7368528499 0 2.4224156266 -1.1909981539 2.3057550364 0 -2.7282554437 2.7441817591 1.4604045939 0 5.7578289372 -1.5093630163 -0.2140960341 Gaussian 16 13-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C15H15ClF3N3O)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/triflumizole_E/octanol/CONF73 #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 triflumizole_E CONF73 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 6.7500000 6.7500000 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1178 A 1040 A 1040 1516 1178 89 89 2141.0405068225 38 38 38 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 -0.0426227917 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.188899 0.000000 6.085690 2.171903 0.000000 6.113204 2.169656 2.173399 0.000000 7.555367 6.513957 4.624965 5.901494 0.000000 8.123519 5.849474 4.009740 4.363329 2.905332 0.000000 5.954552 4.230051 2.982512 2.914267 3.521875 2.292803 0.000000 10.020829 7.515586 5.833214 5.666760 4.799726 2.222986 4.091265 0.000000 6.767325 4.851379 3.103544 3.690275 2.446180 1.408642 1.270105 3.573819 0.000000 6.696787 5.110749 3.224677 4.554140 1.413823 2.484179 2.497817 4.674003 1.523177 0.000000 7.227945 7.133970 5.495166 6.479315 1.439111 3.557731 3.767110 5.271296 3.018425 2.390244 0.000000 4.554491 3.675595 2.981473 2.991548 4.019627 3.614761 1.402278 5.486128 2.345049 2.936237 4.060122 0.000000 8.567737 8.622126 6.895938 7.897338 2.400723 4.464333 5.136224 5.746457 4.296392 3.694407 1.517722 5.543402 0.000000 4.022477 2.378114 2.378366 2.380885 4.949506 4.560551 2.451634 6.424721 3.308661 3.677349 5.201217 1.407150 6.715466 0.000000 4.022602 4.790318 4.288466 4.303299 4.269326 4.408529 2.423680 6.202171 3.190665 3.551384 3.834598 1.399991 5.231109 2.412993 0.000000 2.724966 2.712689 3.445022 3.459993 5.883753 5.882272 3.723432 7.772384 4.569682 4.712323 5.966001 2.435101 7.466924 1.394726 2.788486 0.000000 9.261659 6.740407 4.705477 5.395688 2.976628 1.394534 3.607635 2.260027 2.516028 2.950885 3.911193 4.849983 4.469660 5.696403 5.626932 7.007554 0.000000 9.689321 9.191475 7.330688 8.160284 2.973548 4.156092 5.415676 4.874971 4.480507 4.222279 2.543742 6.152934 1.530368 7.385298 6.030694 8.323999 3.892507 0.000000 8.726643 6.453872 4.872686 4.626251 4.149879 1.381479 2.818941 1.306672 2.484342 3.797759 4.529532 4.205146 5.290588 5.184775 4.929283 6.510516 2.223895 4.738564 0.000000 5.223858 1.351257 1.363059 1.356297 5.370977 4.540720 2.891340 6.251836 3.534561 3.969695 5.962643 2.517985 7.440736 1.503239 3.793508 2.504132 5.513821 7.930254 5.148048 0.000000 2.732155 4.969561 4.960997 4.983904 5.317473 5.759707 3.700837 7.583819 4.479820 4.609543 4.812709 2.427861 6.157239 2.789019 1.388892 2.420238 6.945619 7.140628 6.303460 4.292162 0.000000 1.763077 4.100056 4.607186 4.630367 6.028305 6.370819 4.191695 8.262675 5.028140 5.091042 5.787721 2.791420 7.210221 2.400379 2.398876 1.387428 7.534484 8.203306 6.971002 3.775986 1.391163 0.000000 10.317500 7.664432 5.736309 6.065954 4.209455 2.194490 4.449237 1.389676 3.571109 4.263314 4.945338 5.802333 5.286475 6.684178 6.558888 8.035005 1.360492 4.370413 2.152055 6.435349 7.925358 8.565093 0.000000 5.702699 4.671302 3.099519 4.489999 2.080788 3.390292 2.634128 5.606513 2.142711 1.094082 2.625044 2.500835 4.061200 3.086686 2.955909 3.893699 4.025113 4.889768 4.601204 3.649582 3.786308 4.177069 5.315284 0.000000 7.263162 4.976573 2.904940 4.568855 2.025222 2.797575 3.135148 4.868632 2.138577 1.092952 3.302203 3.623328 4.425707 4.049456 4.452490 5.110783 2.906700 4.823200 4.157428 3.963751 5.431917 5.701992 4.250660 1.769516 0.000000 7.010815 6.930820 5.409994 6.026322 2.085088 3.124479 3.154307 4.703613 2.634555 2.604105 1.098619 3.558472 2.157024 4.858187 3.272437 5.689437 3.783002 2.760907 3.849748 5.684831 4.404091 5.487798 4.661493 2.865845 3.633012 0.000000 6.461390 6.962909 5.533051 6.604796 2.075077 4.358507 4.052330 6.226481 3.519284 2.694176 1.097669 3.960958 2.173143 4.976627 3.514747 5.507864 4.829158 3.498258 5.365862 5.905347 4.225148 5.173021 5.941897 2.467963 3.606319 1.777785 0.000000 8.938766 8.960056 7.184083 8.433989 2.622366 5.107832 5.822704 6.474275 4.890457 3.987142 2.139694 6.153141 1.095806 7.196600 5.896248 7.889869 4.920480 2.170411 6.077876 7.857468 6.716606 7.663974 5.822404 4.302233 4.532888 3.055165 2.504968 0.000000 8.530183 9.182671 7.611428 8.476029 3.330818 5.240374 5.640643 6.439976 4.988392 4.495740 2.121090 5.899116 1.095791 7.119968 5.332035 7.740130 5.405467 2.166795 5.927006 8.012015 6.126116 7.291626 6.142685 4.688844 5.333787 2.495470 2.430992 1.758929 0.000000 4.878493 5.759494 5.010610 5.020284 4.010845 4.208572 2.634326 5.837640 3.194627 3.619126 3.289453 2.144623 4.536453 3.392538 1.082944 3.871395 5.391011 5.273135 4.627514 4.659750 2.146435 3.383121 6.229506 3.234754 4.646827 2.550606 3.100298 5.324667 4.522235 0.000000 2.862215 2.348861 3.680256 3.694377 6.720432 6.685488 4.600622 8.552742 5.406978 5.488168 6.919205 3.415068 8.422791 2.153041 3.869680 1.081202 7.751576 9.286842 7.322806 2.706730 3.399245 2.148082 8.783063 4.673113 5.723575 6.704939 6.440756 8.779656 8.734368 4.952594 0.000000 9.319455 6.823507 4.684481 5.783043 2.559190 2.170292 4.067196 3.316304 2.840606 2.693793 3.752489 5.131019 4.245132 5.877316 5.887534 7.118008 1.074836 3.832170 3.250447 5.678878 7.121049 7.649812 2.227083 3.775667 2.401512 3.928995 4.598915 4.462768 5.280946 5.713373 7.815586 0.000000 9.943834 8.878933 6.891936 7.833386 2.696434 3.687719 5.284105 4.370863 4.192803 3.891714 2.832079 6.155563 2.180030 7.290523 6.275620 8.331687 3.109804 1.092656 4.380142 7.634960 7.451674 8.388746 3.610586 4.728515 4.275871 3.136440 3.852431 2.527196 3.081901 5.651257 9.233680 2.923608 0.000000 10.618765 10.275449 8.399463 9.249393 3.962045 5.182107 6.501279 5.657632 5.571361 5.268626 3.490223 7.221828 2.176455 8.461429 7.026910 9.367136 4.793828 1.093941 5.674111 9.020588 8.085657 9.186960 5.113782 5.911568 5.816859 3.759928 4.328108 2.520819 2.501739 6.221573 10.334856 4.689919 1.768098 0.000000 9.548132 9.069557 7.304372 7.842467 3.368184 3.835786 5.045438 4.293157 4.271680 4.383361 2.796298 5.865749 2.177283 7.179892 5.714719 8.156347 3.807037 1.095322 4.134359 7.759232 6.892569 8.017855 4.086356 5.054961 5.092409 2.562410 3.785658 3.083766 2.531529 4.868969 9.157237 4.045655 1.766325 1.769450 0.000000 8.269305 6.263805 4.989632 4.322431 4.735651 2.151600 2.616732 2.134880 2.780027 4.251997 4.897457 3.891103 5.767479 4.883342 4.535910 6.144370 3.250823 5.348466 1.077559 4.972410 5.866852 6.545266 3.205891 4.862055 4.745715 4.047944 5.613763 6.642862 6.255656 4.246530 6.973986 4.230619 5.164915 6.290589 4.620186 0.000000 2.875294 6.023246 6.013667 6.039687 5.825882 6.494721 4.569323 8.247785 5.273470 5.333308 5.084372 3.407334 6.270795 3.871900 2.147751 3.400975 7.653531 7.335758 6.994872 5.375029 1.082882 2.154005 8.605697 4.516395 6.228255 4.686522 4.400447 6.835194 6.051404 2.474871 4.292940 7.822269 7.788092 8.195719 7.081217 6.536794 0.000000 11.360866 8.580436 6.612463 7.014134 4.936844 3.250608 5.518363 2.160553 4.597174 5.134146 5.710817 6.861773 5.838715 7.713668 7.611802 9.066440 2.194638 4.755507 3.175177 7.393938 8.974146 9.613526 1.078961 6.214352 5.008318 5.527607 6.738917 6.273653 6.718065 7.257417 9.789829 2.741031 3.901416 5.320953 4.568919 4.192373 9.638995 0.000000 C15H15ClF3N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3454800 0.1481304 0.1167432 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= 1040 RedAO= T EigKep= 1.03D-06 NBF= 1040 NBsUse= 1037 1.00D-06 EigRej= 8.50D-07 NBFU= 1037 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= 1152 1152 1152 1152 1152 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1580.22030321333 -1580.25822901094 -0.037925797610 -1580.29630825184 -0.038079240902 -1580.29687851475 -0.000570262903 -1580.29692110996 -0.000042595216 -1580.29692502383 -0.000003913866 -1580.29692635507 -0.000001331245 -1580.29692639258 -0.000000037503 -1580.29692640107 -0.000000008488 -1580.29692640153 -0.000000000462 -1580.29692640158 -0.000000000054 -1580.29692640177 -0.000000000187 -1580.29692640149 0.000000000277 -1580.29692640 13 1.574474314638e+03 -7.997607251999e+03 2.701840131491e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3772068769 LenY= 3770679907 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. PT40192.800S Mon Dec 13 05:38:31 2021 GINC-BELVIS19 PAULAPLA 13-Dec-2021 0 Single Point triflumizole_E CONF73 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1580.2969264 RMSD=1.352e-09 Dipole=-0.4754296,2.2123295,-0.8085171 Quadrupole=-9.3790547,4.5006572,4.8783975,6.0783559,-8.398978,6.2213331 PG=C01 [X(C15H15Cl1F3N3O1)] 0 -5.1581626895 1.5616157911 0.4783639162 0 -2.6970308396 -2.7828310423 -0.9334720254 0 -0.7067390255 -2.1008520515 -1.4727343271 0 -1.0651000484 -2.9790976765 0.4827518235 0 2.1227812714 1.5569711788 -1.539407253 0 2.6421780648 -0.6926384875 0.2242352156 0 0.4241053497 -0.4904077756 0.7684796637 0 4.3316448764 -1.5197480544 1.4088270074 0 1.3423063935 -0.237769804 -0.0719057283 0 1.1858323702 0.508731789 -1.3903587174 0 1.8930213968 2.6714601703 -0.6584043621 0 -0.8814263219 0.0030459498 0.6325627991 0 3.0579198379 3.6358878384 -0.7863512416 0 -1.9156671258 -0.7885445529 0.0998319174 0 -1.1987982176 1.2734832505 1.1277802373 0 -3.2251368637 -0.310877374 0.0510229736 0 3.7323551189 -0.7802033422 -0.640964542 0 4.3849710253 3.0427068891 -0.3077111551 0 3.0765057897 -1.1587502739 1.4500339267 0 -1.604298085 -2.1532366362 -0.4482480695 0 -2.5002671728 1.7561359177 1.0803788835 0 -3.5032046041 0.9569577999 0.5411533855 0 4.7494411511 -1.293075993 0.102968925 0 0.1580176454 0.8755877172 -1.4680096696 0 1.3568120283 -0.1937853217 -2.2099807789 0 1.8112831132 2.3154226782 0.3777032816 0 0.944133689 3.1521507999 -0.9293771256 0 3.1382396694 3.9571082623 -1.8309357723 0 2.8108906805 4.5278342508 -0.199694815 0 -0.4103469989 1.8818232756 1.5532625836 0 -4.0131183089 -0.9213713614 -0.3677599187 0 3.6801940945 -0.4696562504 -1.6686379784 0 4.6700040716 2.1731179456 -0.904761776 0 5.1911154955 3.7787572353 -0.3788949978 0 4.315858526 2.720463955 0.7368528499 0 2.4224156266 -1.1909981539 2.3057550364 0 -2.7282554437 2.7441817591 1.4604045939 0 5.7578289372 -1.5093630163 -0.2140960341