Gaussian 16 GINC-DEPAZ10 PAULAPLA Optimization tetraconazole CONF348 octanol EM64L-G16RevC.01 25-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 34 34 94 94 588 (5D, 7F) 6-311+G(d,p) 96 96 C1[X(C13H11Cl2F4N3O)] C1[X(C13H11Cl2F4N3O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 361.0582127999998 0 1 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2614861/Gau-17608.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2614861/" chk=/home/paulapla/almacen/ADAMA/censo_results/tetraconazole/octanol/CONF348/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 tetraconazole CONF348 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 35 19 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 -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 1 2 3 4 5 6 7 7 8 8 8 9 10 10 11 11 11 11 12 12 13 13 14 14 15 16 16 17 18 18 19 19 20 22 23 15 21 17 17 22 22 13 17 9 12 20 23 20 23 12 13 14 24 25 26 27 28 15 16 18 19 29 22 21 30 21 31 32 33 34 1.7348 1.7288 1.3561 1.3579 1.3513 1.3502 1.4307 1.3335 1.3339 1.443 1.3354 1.3081 1.3104 1.3475 1.5332 1.5192 1.5086 1.0912 1.0899 1.0895 1.0924 1.0924 1.3908 1.3925 1.3878 1.3822 1.0831 1.5285 1.3821 1.0812 1.3852 1.0811 1.0792 1.0907 1.079 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 9 9 12 8 20 12 12 12 13 13 14 8 8 8 11 11 25 7 7 7 11 11 27 11 11 15 1 1 14 14 14 19 3 3 3 4 4 7 15 15 21 16 16 21 8 8 10 2 2 18 5 5 5 6 6 17 9 9 10 7 8 8 8 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 17 12 20 20 23 23 13 14 24 14 24 24 11 25 26 25 26 26 11 27 28 27 28 28 15 16 16 14 18 18 19 29 29 4 7 22 7 22 22 21 30 30 21 31 31 10 32 32 18 19 19 6 17 33 17 33 33 10 34 34 118.8675 121.7105 109.8488 128.2883 102.6248 102.5255 108.9765 111.1518 107.1765 112.7637 106.8458 109.6865 111.7585 108.2094 107.6835 109.8818 111.638 107.5068 106.3797 110.9443 110.3792 111.7113 109.4173 108.0145 123.1837 119.954 116.7981 121.0062 116.7267 122.2636 122.4998 119.6098 117.8865 105.2385 112.2913 109.9996 112.2716 108.4101 108.5403 118.769 120.4421 120.7887 118.6889 120.3357 120.9743 110.0908 122.9508 126.9564 119.2313 119.7884 120.9799 107.8728 108.9945 109.5387 108.8264 109.6526 111.8663 114.9072 121.7938 123.2983 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 17 13 13 13 12 20 9 9 9 20 20 20 9 9 12 12 8 8 23 23 20 20 13 13 13 14 14 14 24 24 24 12 12 12 14 14 14 24 24 24 12 12 13 13 24 24 11 11 16 16 11 11 15 15 1 1 14 14 14 14 29 29 3 3 3 4 4 4 7 7 7 15 15 30 30 16 16 31 31 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 13 13 13 17 17 17 9 9 12 12 12 12 12 12 20 20 20 20 23 23 20 20 23 23 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 22 22 22 22 22 22 22 22 22 21 21 21 21 21 21 21 21 11 27 28 3 4 22 23 23 11 25 26 11 25 26 10 32 10 32 10 34 8 32 9 34 8 25 26 8 25 26 8 25 26 7 27 28 7 27 28 7 27 28 15 16 15 16 15 16 1 18 1 18 19 29 19 29 21 30 21 30 21 31 21 31 5 6 33 5 6 33 5 6 33 2 19 2 19 2 18 2 18 176.774 55.0816 -64.6166 -60.3807 57.9697 177.7919 176.3476 0.4857 -90.7445 148.1394 32.2099 84.2948 -36.8214 -152.7509 -0.5683 179.9157 -176.0825 4.4014 -0.2613 179.4521 0.3741 179.8659 -0.0646 -179.7731 -178.1187 -57.9778 61.2049 57.0073 177.1483 -63.6691 -62.8383 57.3026 176.4853 176.951 -61.8463 57.7115 -59.1242 62.0785 -178.3637 61.4574 -177.3399 -57.7821 -108.4495 68.5403 128.8344 -54.1758 9.8927 -173.1175 -1.9155 177.3744 -178.9936 0.2963 -177.4571 1.8053 -0.2794 178.983 179.1228 -0.6939 -0.1958 179.9875 0.1613 179.7988 -179.1132 0.5243 56.9736 -60.4317 178.2564 -57.6047 -175.01 63.6781 -179.8088 62.7859 -58.5259 -179.7113 0.0647 0.1047 179.8807 179.7268 -0.0479 0.0917 -179.683 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 611 A 588 A 950 611 2354.3156796232 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 588 RedAO= T EigKep= 2.33D-06 NBF= 588 NBsUse= 585 1.00D-06 EigRej= 9.98D-07 NBFU= 585 Berny optimization. local minimum Step number 46 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00001 0.00005 0.00083 0.00144 0.00185 0.00592 0.00799 0.01325 0.01688 0.01973 0.02076 0.02138 0.02260 0.02274 0.02301 0.02313 0.02465 0.02578 0.02654 0.03309 0.03438 0.04329 0.04556 0.04668 0.05132 0.05436 0.05622 0.06010 0.07052 0.07534 0.08019 0.08617 0.09510 0.10840 0.11987 0.12856 0.13693 0.14715 0.15228 0.15897 0.15958 0.15997 0.16074 0.16893 0.18275 0.18932 0.19424 0.19984 0.20863 0.22212 0.22487 0.22999 0.23198 0.23809 0.24299 0.24565 0.24889 0.25228 0.25581 0.27062 0.28225 0.28999 0.29698 0.31512 0.32196 0.33221 0.34195 0.34516 0.34660 0.34791 0.35068 0.35365 0.35548 0.35745 0.35938 0.36030 0.36100 0.36445 0.38914 0.40439 0.43892 0.45132 0.46033 0.47768 0.48295 0.49084 0.50282 0.51067 0.54019 0.54641 0.55079 0.55496 0.59453 0.60670 0.66501 0.76441 -1.32304111e-04 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 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 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 3.34408 3.33270 2.59756 2.60617 2.57937 2.57754 2.75622 2.52319 2.57024 2.75499 2.54276 2.49818 2.50492 2.57307 2.91641 2.88456 2.86924 2.06004 2.06184 2.06002 2.06020 2.06212 2.64154 2.64489 2.63354 2.62346 2.04802 2.91053 2.62158 2.04365 2.62711 2.04539 2.03933 2.06024 2.03995 2.05352 2.12612 1.91126 2.24308 1.79384 1.79633 1.90044 1.96091 1.86977 1.95717 1.86343 1.90757 1.95412 1.87443 1.87829 1.91766 1.94429 1.89254 1.85563 1.91278 1.88777 1.96347 1.93459 1.90756 2.15398 2.09261 2.03651 2.11536 2.02952 2.13828 2.13832 2.07949 2.06535 1.83080 1.96433 1.91543 1.96013 1.88999 1.90103 2.06547 2.10580 2.11191 2.06789 2.10741 2.10789 1.92357 2.14334 2.21627 2.07664 2.08669 2.11985 1.87920 1.90283 1.91558 1.90101 1.91694 1.94693 1.99974 2.12712 2.15631 2.74018 0.61377 -1.46442 -1.00625 1.05522 -3.13450 3.07567 0.00695 -1.51330 2.66335 0.62894 1.54047 -0.56607 -2.60048 -0.00766 3.13635 -3.07010 0.07391 -0.00418 3.13289 0.00472 -3.13941 -0.00021 -3.13719 -3.00188 -0.92063 1.17700 1.10241 -3.09953 -1.00190 -0.99269 1.08856 -3.09699 3.07685 -1.11252 1.02918 -1.02524 1.06857 -3.07291 1.06356 -3.12581 -0.98411 -1.93797 1.18840 2.19787 -0.95895 0.13506 -3.02176 0.00495 3.13753 -3.12187 0.01071 -3.13766 -0.00398 -0.01029 3.12339 3.12928 -0.01024 -0.00371 3.13995 0.00288 -3.14053 -3.13086 0.00891 0.99064 -1.05545 3.10894 -0.99857 -3.04466 1.11974 -3.13492 1.10218 -1.01662 3.13967 -0.00433 -0.00400 3.13519 -3.13928 0.00473 0.00414 -3.13504 -0.00036 -0.00036 0.00027 -0.00000 -0.00040 -0.00026 0.00014 -0.00001 -0.00044 -0.00042 -0.00016 -0.00030 -0.00041 -0.00009 -0.00038 -0.00018 0.00003 0.00018 -0.00000 0.00008 0.00000 -0.00003 -0.00011 0.00016 -0.00025 0.00003 -0.00011 -0.00035 -0.00015 0.00002 -0.00004 0.00000 -0.00006 -0.00004 -0.00001 0.00003 -0.00021 0.00015 0.00006 -0.00015 -0.00012 0.00001 -0.00021 0.00018 0.00005 -0.00004 0.00003 -0.00017 0.00009 0.00007 0.00004 -0.00002 0.00000 -0.00018 -0.00003 0.00015 -0.00008 0.00017 -0.00003 -0.00001 0.00010 -0.00009 -0.00006 -0.00004 0.00010 -0.00003 0.00003 0.00000 0.00004 0.00010 -0.00011 0.00006 -0.00007 -0.00003 0.00003 -0.00003 -0.00000 -0.00005 0.00001 0.00004 -0.00002 0.00006 -0.00004 -0.00003 -0.00000 0.00003 0.00005 -0.00005 0.00003 -0.00011 0.00005 0.00003 0.00014 -0.00008 -0.00005 -0.00032 -0.00010 -0.00014 -0.00011 0.00005 -0.00002 -0.00005 -0.00006 0.00001 0.00001 -0.00008 0.00003 0.00003 -0.00006 0.00002 0.00000 0.00002 0.00000 0.00008 0.00001 0.00002 0.00005 -0.00007 0.00001 -0.00009 -0.00007 -0.00005 -0.00002 0.00001 0.00002 -0.00004 -0.00002 -0.00000 0.00033 0.00014 0.00017 0.00010 -0.00009 -0.00006 0.00014 -0.00005 -0.00002 -0.00003 0.00001 0.00008 0.00012 0.00008 0.00012 0.00002 0.00000 -0.00002 -0.00004 0.00003 0.00006 0.00007 0.00010 -0.00004 -0.00002 -0.00002 -0.00000 -0.00004 -0.00001 -0.00006 -0.00004 -0.00004 -0.00001 -0.00002 0.00000 0.00003 0.00003 -0.00001 0.00002 0.00002 0.00004 0.00005 0.00002 0.00004 -0.00001 -0.00003 -0.00003 -0.00005 0.00002 -0.00001 0.00001 0.00002 -0.00001 0.00000 0.00003 -0.00005 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00002 -0.00004 -0.00002 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00003 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00005 -0.00002 0.00001 0.00002 -0.00005 -0.00001 -0.00003 -0.00000 0.00004 -0.00002 0.00003 -0.00001 0.00002 0.00004 -0.00007 0.00001 -0.00001 -0.00000 0.00004 -0.00005 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00002 -0.00001 -0.00000 -0.00002 -0.00000 -0.00001 0.00001 0.00000 0.00008 0.00003 0.00005 0.00006 0.00004 0.00004 0.00002 0.00011 0.00000 0.00005 0.00004 -0.00011 -0.00006 -0.00007 -0.00015 -0.00006 -0.00005 0.00004 -0.00004 -0.00005 0.00012 0.00002 -0.00005 -0.00003 0.00039 0.00035 0.00035 0.00035 0.00031 0.00030 0.00037 0.00033 0.00032 0.00018 0.00026 0.00026 0.00021 0.00028 0.00028 0.00017 0.00024 0.00024 0.00004 -0.00004 -0.00002 -0.00010 0.00004 -0.00004 -0.00002 -0.00006 0.00006 0.00002 0.00007 0.00010 -0.00001 0.00003 -0.00006 -0.00006 -0.00002 -0.00002 -0.00000 0.00002 -0.00003 -0.00001 0.00027 0.00025 0.00028 0.00029 0.00027 0.00029 0.00029 0.00027 0.00029 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00002 -0.00001 0.00000 0.00003 -0.00005 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00002 -0.00004 -0.00002 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00003 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00005 -0.00002 0.00001 0.00002 -0.00005 -0.00001 -0.00003 -0.00000 0.00004 -0.00002 0.00003 -0.00001 0.00002 0.00004 -0.00007 0.00001 -0.00001 -0.00000 0.00004 -0.00005 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00002 -0.00001 -0.00000 -0.00002 -0.00000 -0.00001 0.00001 0.00000 0.00008 0.00003 0.00005 0.00006 0.00004 0.00004 0.00002 0.00011 0.00000 0.00005 0.00004 -0.00011 -0.00006 -0.00007 -0.00015 -0.00006 -0.00005 0.00004 -0.00004 -0.00005 0.00012 0.00002 -0.00005 -0.00003 0.00039 0.00035 0.00035 0.00035 0.00031 0.00030 0.00037 0.00033 0.00032 0.00018 0.00026 0.00026 0.00021 0.00028 0.00028 0.00017 0.00024 0.00024 0.00004 -0.00004 -0.00002 -0.00010 0.00004 -0.00004 -0.00002 -0.00006 0.00006 0.00002 0.00007 0.00010 -0.00001 0.00003 -0.00006 -0.00006 -0.00002 -0.00002 -0.00000 0.00002 -0.00003 -0.00001 0.00027 0.00025 0.00028 0.00029 0.00027 0.00029 0.00029 0.00027 0.00029 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00002 3.34410 3.33269 2.59757 2.60618 2.57936 2.57754 2.75624 2.52314 2.57023 2.75499 2.54275 2.49816 2.50491 2.57306 2.91641 2.88458 2.86920 2.06003 2.06183 2.06001 2.06019 2.06211 2.64154 2.64486 2.63354 2.62344 2.04802 2.91052 2.62158 2.04365 2.62710 2.04539 2.03933 2.06024 2.03995 2.05352 2.12613 1.91125 2.24308 1.79385 1.79634 1.90049 1.96090 1.86978 1.95719 1.86338 1.90755 1.95409 1.87442 1.87833 1.91764 1.94431 1.89253 1.85565 1.91282 1.88770 1.96349 1.93458 1.90756 2.15402 2.09256 2.03652 2.11537 2.02952 2.13826 2.13832 2.07949 2.06535 1.83079 1.96433 1.91544 1.96012 1.88998 1.90105 2.06547 2.10580 2.11191 2.06788 2.10741 2.10789 1.92358 2.14334 2.21626 2.07665 2.08668 2.11986 1.87921 1.90285 1.91557 1.90101 1.91693 1.94693 1.99973 2.12713 2.15631 2.74026 0.61380 -1.46437 -1.00619 1.05526 -3.13447 3.07569 0.00706 -1.51330 2.66340 0.62898 1.54036 -0.56613 -2.60055 -0.00780 3.13630 -3.07014 0.07396 -0.00422 3.13284 0.00484 -3.13939 -0.00025 -3.13723 -3.00149 -0.92028 1.17734 1.10275 -3.09922 -1.00160 -0.99232 1.08889 -3.09667 3.07704 -1.11227 1.02944 -1.02503 1.06885 -3.07263 1.06374 -3.12557 -0.98386 -1.93793 1.18837 2.19784 -0.95905 0.13509 -3.02180 0.00494 3.13748 -3.12181 0.01073 -3.13759 -0.00388 -0.01029 3.12342 3.12922 -0.01030 -0.00373 3.13993 0.00288 -3.14052 -3.13089 0.00890 0.99091 -1.05519 3.10922 -0.99828 -3.04439 1.12003 -3.13463 1.10245 -1.01632 3.13968 -0.00431 -0.00400 3.13520 -3.13927 0.00473 0.00412 -3.13506 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000441 0.000123 0.001544 0.000326 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.537885e-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 1 2 3 4 5 6 7 7 8 8 8 9 10 10 11 11 11 11 12 12 13 13 14 14 15 16 16 17 18 18 19 19 20 22 23 15 21 17 17 22 22 13 17 9 12 20 23 20 23 12 13 14 24 25 26 27 28 15 16 18 19 29 22 21 30 21 31 32 33 34 1.7696 1.7636 1.3746 1.3791 1.3649 1.364 1.4585 1.3352 1.3601 1.4579 1.3456 1.322 1.3255 1.3616 1.5433 1.5264 1.5183 1.0901 1.0911 1.0901 1.0902 1.0912 1.3978 1.3996 1.3936 1.3883 1.0838 1.5402 1.3873 1.0815 1.3902 1.0824 1.0792 1.0902 1.0795 -DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 13 9 9 12 8 20 12 12 12 13 13 14 8 8 8 11 11 25 7 7 7 11 11 27 11 11 15 1 1 14 14 14 19 3 3 3 4 4 7 15 15 21 16 16 21 8 8 10 2 2 18 5 5 5 6 6 17 9 9 10 7 8 8 8 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 17 12 20 20 23 23 13 14 24 14 24 24 11 25 26 25 26 26 11 27 28 27 28 28 15 16 16 14 18 18 19 29 29 4 7 22 7 22 22 21 30 30 21 31 31 10 32 32 18 19 19 6 17 33 17 33 33 10 34 34 117.6577 121.8178 109.5073 128.519 102.7792 102.9221 108.887 112.3521 107.1298 112.1377 106.7667 109.2955 111.9629 107.3967 107.6183 109.8738 111.3994 108.4343 106.32 109.5939 108.1612 112.4986 110.8439 109.2951 123.4139 119.8976 116.6832 121.201 116.2828 122.5143 122.5164 119.146 118.336 104.897 112.5476 109.7462 112.3071 108.2884 108.9208 118.3428 120.6537 121.0034 118.4815 120.7454 120.773 110.2127 122.8042 126.983 118.9826 119.5587 121.4585 107.6701 109.024 109.7546 108.92 109.8327 111.5508 114.5768 121.875 123.5476 -DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 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 17 17 17 13 13 13 12 20 9 9 9 20 20 20 9 9 12 12 8 8 23 23 20 20 13 13 13 14 14 14 24 24 24 12 12 12 14 14 14 24 24 24 12 12 13 13 24 24 11 11 16 16 11 11 15 15 1 1 14 14 14 14 29 29 3 3 3 4 4 4 7 7 7 15 15 30 30 16 16 31 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 13 13 13 17 17 17 9 9 12 12 12 12 12 12 20 20 20 20 23 23 20 20 23 23 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 22 22 22 22 22 22 22 22 22 21 21 21 21 21 21 21 11 27 28 3 4 22 23 23 11 25 26 11 25 26 10 32 10 32 10 34 8 32 9 34 8 25 26 8 25 26 8 25 26 7 27 28 7 27 28 7 27 28 15 16 15 16 15 16 1 18 1 18 19 29 19 29 21 30 21 30 21 31 21 31 5 6 33 5 6 33 5 6 33 2 19 2 19 2 18 2 157.0006 35.1665 -83.905 -57.6538 60.4596 -179.5938 176.2229 0.398 -86.7058 152.5987 36.0356 88.2623 -32.4332 -148.9964 -0.4386 179.6997 -175.9035 4.2348 -0.2393 179.5015 0.2704 -179.8751 -0.0118 -179.7478 -171.995 -52.7482 67.437 63.1632 -177.59 -57.4048 -56.8767 62.3701 -177.4447 176.2908 -63.7429 58.9679 -58.7417 61.2246 -176.0646 60.9377 -179.0959 -56.3851 -111.0374 68.0905 125.9285 -54.9437 7.7382 -173.134 0.2838 179.7675 -178.87 0.6137 -179.7747 -0.228 -0.5895 178.9572 179.2947 -0.5868 -0.2127 179.9058 0.1651 -179.9393 -179.3851 0.5106 56.7594 -60.4726 178.1294 -57.2139 -174.4459 64.1561 -179.6178 63.1502 -58.2478 179.8898 -0.2478 -0.2292 179.6332 -179.8674 0.271 0.237 -DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3 -0.0411872374 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 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.339555 0.000000 6.241887 7.345445 0.000000 6.176236 8.726390 2.156640 0.000000 6.961922 8.610489 2.719733 2.697253 0.000000 5.357017 6.508588 2.746850 3.507260 2.183847 0.000000 4.165256 6.624990 2.233639 2.234902 3.490737 2.730838 0.000000 3.769489 6.512931 6.478323 6.477418 8.314702 7.161671 4.824111 0.000000 4.144670 5.768450 7.054272 7.395621 9.012659 7.639939 5.567890 1.333899 0.000000 4.135782 7.174627 8.465205 8.319159 10.030560 8.731614 6.600870 2.168581 2.238648 0.000000 3.118552 6.031685 4.155728 4.188649 5.852331 4.778402 2.362372 2.464421 3.273398 4.322469 0.000000 4.044012 6.691984 5.198551 5.183070 7.168183 6.239966 3.718004 1.443017 2.425918 3.572013 1.533221 0.000000 4.300467 6.780573 2.834599 2.815113 4.718884 4.084398 1.430741 3.777996 4.598548 5.755438 1.519174 2.484653 0.000000 2.725730 4.524497 4.408062 5.010412 6.075357 4.525351 2.853297 2.923560 3.133611 4.505497 1.508563 2.509133 2.521343 0.000000 1.734766 3.975381 5.376967 5.876644 6.582935 4.785676 3.655911 3.465683 3.505131 4.414804 2.550866 3.524585 3.678079 1.390831 0.000000 3.991565 3.976731 4.285027 5.423650 6.307710 4.733564 3.424245 3.642032 3.488850 5.331124 2.512467 3.136795 3.038562 1.392482 2.370599 0.000000 5.405494 7.451495 1.356116 1.357942 2.346692 2.343369 1.333493 6.064443 6.806346 7.903491 3.626510 4.851535 2.380635 4.081738 4.882719 4.392713 0.000000 2.664758 2.689408 6.103406 6.921472 7.241812 5.224305 4.693901 4.485267 4.148628 5.170251 3.831089 4.686352 4.838190 2.433349 1.387812 2.760343 5.785658 0.000000 4.496785 2.699481 5.148806 6.531658 6.986755 5.175229 4.510084 4.622153 4.132958 5.981612 3.801913 4.393842 4.360389 2.432660 2.763242 1.382222 5.369161 2.408352 0.000000 3.762591 7.290962 7.425803 7.125274 8.990028 7.874523 5.555039 1.335447 2.184579 1.310376 3.299807 2.500764 4.638482 3.849156 4.036390 4.792138 6.820384 5.073386 5.699555 0.000000 3.955939 1.728833 5.990541 7.195764 7.418747 5.397907 5.037823 4.966013 4.415750 5.896867 4.303048 5.024653 5.097943 2.795680 2.383833 2.380693 5.984187 1.382138 1.385225 5.805776 0.000000 5.613005 7.574558 2.364995 2.343354 1.351341 1.350224 2.326089 7.101676 7.789335 8.744609 4.645973 6.043150 3.687833 4.825888 5.268533 5.206347 1.528492 5.990919 5.933605 7.742972 6.283833 0.000000 4.305016 6.231833 8.199997 8.396558 9.982374 8.544304 6.539559 2.062287 1.308063 1.347529 4.231481 3.452543 5.661499 4.076557 4.065468 4.596605 7.829717 4.587955 5.070519 2.073360 5.054477 8.709042 0.000000 2.548666 6.504769 4.677341 4.285292 5.919690 4.900684 2.572473 2.705815 3.691875 4.157980 1.091242 2.128326 2.111763 2.139088 2.647667 3.403669 3.852661 4.032698 4.569538 3.093353 4.802991 4.662105 4.376369 0.000000 4.655311 7.761742 5.444542 5.044976 7.311129 6.676118 3.994229 2.062329 3.244889 3.922051 2.162250 1.089926 2.702357 3.450271 4.422491 4.134866 5.003989 5.667388 5.438261 2.692747 6.078211 6.262833 4.091929 2.436948 0.000000 4.856317 6.600673 5.124912 5.442208 7.393880 6.484817 4.071498 2.055362 2.549130 4.187390 2.183987 1.089529 2.754606 2.808585 3.999743 2.922105 5.065208 4.970807 4.135528 3.298241 5.009655 6.358267 3.766789 3.052131 1.757686 0.000000 5.077750 6.685851 2.559971 3.161153 4.944927 4.350489 2.087535 4.109089 4.724909 6.219033 2.174656 2.758452 1.092420 2.815667 4.136261 2.805568 2.667776 5.113479 4.090889 5.170682 5.078519 4.078755 5.922007 3.042055 3.077431 2.579140 0.000000 4.873950 7.837011 3.304131 2.601317 4.975421 4.757611 2.080630 4.028490 5.053093 5.950437 2.145874 2.690087 1.092441 3.455908 4.541803 4.059844 2.722858 5.790551 5.410649 4.716679 6.137281 4.077602 6.045205 2.416349 2.446607 3.060062 1.767752 0.000000 4.867832 4.816948 3.910116 5.158866 6.267125 4.984947 3.469903 3.847488 3.787577 5.770508 2.705893 3.056842 2.828289 2.145378 3.360407 1.083146 4.257287 3.843198 2.117603 5.112855 3.352854 5.299195 5.030491 3.753486 3.938643 2.531754 2.232719 3.764214 0.000000 2.785102 2.839654 6.985627 7.698515 7.845125 5.776070 5.495232 5.187045 4.827204 5.491702 4.697916 5.551403 5.751594 3.408303 2.148355 3.841497 6.569642 1.081172 3.390313 5.559941 2.146871 6.593282 5.012577 4.711695 6.488244 5.929667 6.118643 6.656903 4.924355 0.000000 5.577812 2.858610 5.448266 7.066352 7.423470 5.698835 5.214153 5.394231 4.800395 6.799589 4.654235 5.105510 5.024711 3.406570 3.844287 2.142141 5.907279 3.390989 1.081097 6.549175 2.151529 6.501707 5.778671 5.514543 6.126950 4.647016 4.546622 6.060148 2.434994 4.288270 0.000000 3.957692 8.093597 7.466210 6.852300 8.833084 7.914608 5.515306 2.125057 3.210755 2.140591 3.484460 2.826766 4.650818 4.333779 4.537436 5.413494 6.721839 5.708818 6.434598 1.079192 6.546319 7.620588 3.132399 3.019491 2.641086 3.768785 5.328633 4.513283 5.687300 6.160443 7.321907 0.000000 5.285322 7.934103 3.313619 2.667313 2.000402 2.000822 2.617301 7.122587 7.902748 8.583991 4.745086 6.170755 3.978412 5.031663 5.286545 5.667550 2.183509 6.094139 6.430584 7.584894 6.611893 1.090694 8.700536 4.506141 6.314613 6.657365 4.607747 4.234911 5.883736 6.575017 7.123918 7.351859 0.000000 4.949384 6.119498 9.003472 9.345575 10.807391 9.250928 7.413385 3.102175 2.088681 2.139308 5.160300 4.439152 6.586322 4.782599 4.624687 5.129550 8.699205 4.854659 5.344773 3.115066 5.204358 9.528205 1.079025 5.347385 5.129578 4.620392 6.774234 7.042989 5.610650 5.158229 5.956115 4.145590 9.547436 0.000000 C13H11Cl2F4N3O 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 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2708412 0.1474349 0.1136417 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.398796 0.000000 5.964313 6.592814 0.000000 6.364804 8.398592 2.183147 0.000000 6.935895 7.992460 2.740216 2.719553 0.000000 5.078701 6.069807 2.771341 3.546283 2.203118 0.000000 4.154019 6.591585 2.253833 2.254480 3.516697 2.760842 0.000000 3.861574 6.784130 6.316486 6.624022 8.350150 7.098150 4.868091 0.000000 4.102378 6.033286 6.823129 7.494881 8.969970 7.527027 5.621398 1.360112 0.000000 4.319537 7.674378 8.329568 8.539881 10.127601 8.675635 6.661981 2.190920 2.258076 0.000000 3.160317 6.085304 3.981423 4.294548 5.863109 4.712250 2.389256 2.488001 3.281549 4.382163 0.000000 4.120531 6.809607 5.057904 5.295260 7.194323 6.200467 3.755561 1.457876 2.462951 3.609848 1.543298 0.000000 4.322410 6.795448 2.823789 2.846296 4.753705 4.122364 1.458526 3.801520 4.655272 5.792624 1.526442 2.497382 0.000000 2.765572 4.567465 3.990278 4.957096 5.900808 4.344509 2.861223 3.032018 3.200618 4.698266 1.518336 2.543496 2.526283 0.000000 1.769609 4.012325 4.910875 5.852368 6.364061 4.469541 3.624264 3.608770 3.559025 4.689607 2.568434 3.586106 3.673589 1.397845 0.000000 4.037553 4.015684 3.722544 5.192761 5.985540 4.568143 3.440766 3.787882 3.654639 5.577756 2.526413 3.173836 3.048168 1.399615 2.381176 0.000000 5.361332 7.073791 1.374569 1.379124 2.367654 2.365365 1.335213 6.074141 6.777241 7.954108 3.608403 4.854216 2.391246 3.919275 4.696075 4.135690 0.000000 2.694011 2.721349 5.501840 6.782299 6.860857 4.808306 4.644730 4.682210 4.279653 5.552374 3.855462 4.767432 4.831217 2.447512 1.393610 2.776485 5.508278 0.000000 4.542852 2.731644 4.450460 6.208128 6.503145 4.900411 4.496632 4.819726 4.357489 6.329659 3.822344 4.455210 4.361414 2.444415 2.774715 1.388274 5.027166 2.422854 0.000000 4.000903 7.700596 7.326595 7.356754 9.117131 7.848619 5.610495 1.345571 2.209689 1.325545 3.364530 2.525733 4.657875 4.035758 4.310361 4.996262 6.886386 5.415247 5.980883 0.000000 3.990530 1.763586 5.281129 6.917956 6.909851 4.999194 4.990296 5.181070 4.619023 6.302556 4.321750 5.099509 5.086050 2.803892 2.387963 2.387615 5.632003 1.387279 1.390206 6.143086 0.000000 5.594202 7.210141 2.385825 2.367964 1.364946 1.363976 2.342785 7.152107 7.791428 8.842194 4.672277 6.083737 3.723504 4.732178 5.127610 5.033049 1.540188 5.744250 5.656233 7.858514 5.970410 0.000000 4.330366 6.659959 7.997785 8.549268 9.988310 8.443543 6.602789 2.095939 1.321978 1.361609 4.268049 3.499423 5.720461 4.214056 4.226199 4.828810 7.832673 4.858669 5.397028 2.101972 5.396511 8.747369 0.000000 2.576997 6.548252 4.589788 4.546947 6.037715 4.820899 2.587532 2.679616 3.622063 4.155257 1.090129 2.135697 2.116237 2.141868 2.656035 3.412703 3.914614 4.046242 4.583007 3.123758 4.812336 4.751526 4.327933 0.000000 4.772486 7.871153 5.388243 5.206604 7.396089 6.657196 4.002857 2.065678 3.288192 3.939038 2.171883 1.091079 2.672951 3.480270 4.498300 4.145018 5.041435 5.756562 5.474999 2.686521 6.144158 6.327599 4.134332 2.478552 0.000000 4.885165 6.648146 4.964320 5.490510 7.374098 6.467426 4.143090 2.067801 2.597635 4.218457 2.190388 1.090114 2.814447 2.794487 3.999889 2.910657 5.052755 4.983322 4.139404 3.310258 5.017812 6.382305 3.817929 3.057002 1.769469 0.000000 5.104197 6.693743 2.419254 2.939100 4.822930 4.377917 2.093404 4.183310 4.860108 6.314105 2.189105 2.795454 1.090209 2.820964 4.131485 2.812954 2.537785 5.104374 4.086578 5.229446 5.062113 4.010049 6.058376 3.050476 3.052175 2.675392 0.000000 4.898940 7.862639 3.480583 2.788637 5.118506 4.816843 2.076114 4.047882 5.117417 5.950958 2.169377 2.732342 1.091229 3.473381 4.548505 4.082252 2.839405 5.794111 5.424416 4.699779 6.137209 4.161369 6.089925 2.433157 2.449990 3.173887 1.779199 0.000000 4.909753 4.859944 3.426883 4.889986 5.984683 4.931130 3.516557 3.951256 3.948140 5.952655 2.709612 3.062375 2.847524 2.147323 3.368791 1.083764 4.034400 3.860101 2.128404 5.244747 3.364026 5.167755 5.231487 3.755508 3.902588 2.509252 2.259195 3.794731 0.000000 2.806427 2.865801 6.391436 7.588239 7.459787 5.309333 5.433831 5.384626 4.937103 5.900780 4.723480 5.638104 5.741402 3.423226 2.156038 3.857923 6.298534 1.081453 3.404712 5.926907 2.153982 6.337644 5.275858 4.727250 6.593456 5.945158 6.105786 6.655586 4.941535 0.000000 5.625065 2.878106 4.723291 6.662946 6.869910 5.458352 5.211646 5.599191 5.058974 7.158700 4.679322 5.169116 5.034050 3.422195 3.857079 2.152951 5.541944 3.403578 1.082373 6.827356 2.154983 6.198086 6.136653 5.532377 6.157503 4.660427 4.551733 6.081977 2.456138 4.299753 0.000000 4.303563 8.506289 7.438495 7.148033 9.043907 7.937201 5.574371 2.132735 3.236906 2.154706 3.572453 2.848745 4.656477 4.539056 4.855904 5.604983 6.837454 6.081178 6.700370 1.079165 6.886592 7.792223 3.160289 3.119831 2.619224 3.770079 5.350329 4.466588 5.790907 6.576023 7.572615 0.000000 5.493911 7.838436 3.332967 2.686714 2.014353 2.014465 2.628614 7.298768 8.048005 8.831719 4.883457 6.308176 4.027331 5.119199 5.378692 5.669562 2.189607 6.109209 6.368676 7.833167 6.552171 1.090231 8.893792 4.721375 6.445937 6.769258 4.547260 4.272002 5.875931 6.596480 7.021195 7.645201 0.000000 4.913017 6.589737 8.766501 9.472898 10.771598 9.121186 7.474180 3.136917 2.102407 2.154961 5.188190 4.487284 6.651157 4.904205 4.749952 5.372433 8.680060 5.108627 5.699666 3.144288 5.565742 9.539303 1.079496 5.279914 5.177074 4.679104 6.928689 7.094854 5.836774 5.397966 6.363306 4.174096 9.722422 0.000000 C13H11Cl2F4N3O 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 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2589300 0.1536432 0.1154190 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= 599 599 599 599 599 MxSgAt= 34 MxSgA2= 34. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2329.1611757772 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0404203843 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 611 A 588 A 588 950 611 94 94 2331.2369342926 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0407250768 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 611 A 588 A 588 950 611 94 94 2331.0825420627 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0406671793 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 611 A 588 A 588 950 611 94 94 2330.9917634544 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0406025772 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 611 A 588 A 588 950 611 94 94 2332.2019242632 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0406465995 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 611 A 588 A 588 950 611 94 94 2335.3814063398 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0407363905 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 611 A 588 A 588 950 611 94 94 2339.2609530522 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0408413685 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 611 A 588 A 588 950 611 94 94 2338.1317446603 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0407827285 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 611 A 588 A 588 950 611 94 94 2344.5198719402 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0407815204 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 611 A 588 A 588 950 611 94 94 2339.8572338790 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0407233894 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 611 A 588 A 588 950 611 94 94 2337.3920951409 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0407024598 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 611 A 588 A 588 950 611 94 94 2363.6372357496 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0415006696 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 611 A 588 A 588 950 611 94 94 2342.7595710766 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0407752399 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 611 A 588 A 588 950 611 94 94 2341.0715389573 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0407960843 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 611 A 588 A 588 950 611 94 94 2346.2743652793 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0409478146 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 611 A 588 A 588 950 611 94 94 2346.9908653100 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0409407070 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 611 A 588 A 588 950 611 94 94 2327.3507049474 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0402109852 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 611 A 588 A 588 950 611 94 94 2356.1753168841 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0412386616 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 611 A 588 A 588 950 611 94 94 2342.5055136075 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0408320990 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 611 A 588 A 588 950 611 94 94 2348.5205776547 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0410127952 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 611 A 588 A 588 950 611 94 94 2344.0700112765 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0407670376 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 611 A 588 A 588 950 611 94 94 2347.0025062167 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0409482603 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 611 A 588 A 588 950 611 94 94 2340.3748493973 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0407524778 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 611 A 588 A 588 950 611 94 94 2341.4775213471 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0407935161 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 611 A 588 A 588 950 611 94 94 2353.0288614631 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0414067523 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 611 A 588 A 588 950 611 94 94 2379.7675826087 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0424081973 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 611 A 588 A 588 950 611 94 94 2347.8373548750 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0409843523 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 611 A 588 A 588 950 611 94 94 2358.0532400579 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0411576322 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 611 A 588 A 588 950 611 94 94 2341.8022054823 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0407995371 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 611 A 588 A 588 950 611 94 94 2341.5200941027 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0407943028 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 611 A 588 A 588 950 611 94 94 2337.3425400914 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0408812214 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 611 A 588 A 588 950 611 94 94 2354.6523681700 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0413053489 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 611 A 588 A 588 950 611 94 94 2344.7077194042 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0409115583 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 611 A 588 A 588 950 611 94 94 2341.9191163289 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0408369984 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 611 A 588 A 588 950 611 94 94 2363.3199310072 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0414666455 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 611 A 588 A 588 950 611 94 94 2354.4884870986 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0410385768 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 611 A 588 A 588 950 611 94 94 2342.5176815814 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0408417507 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 611 A 588 A 588 950 611 94 94 2346.1697395281 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0408859237 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 611 A 588 A 588 950 611 94 94 2345.5242617835 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0408461817 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 611 A 588 A 588 950 611 94 94 2342.9829402378 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0408455645 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 611 A 588 A 588 950 611 94 94 2355.4455432778 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0411109311 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 611 A 588 A 588 950 611 94 94 2345.6059050930 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0408773013 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 611 A 588 A 588 950 611 94 94 2345.8508231849 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0408813695 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 611 A 588 A 588 950 611 94 94 2345.7706113859 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0408800905 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 611 A 588 A 588 950 611 94 94 2345.8102899241 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0408807298 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= 588 RedAO= T EigKep= 1.11D-06 NBF= 588 NBsUse= 586 1.00D-06 EigRej= 6.48D-07 NBFU= 586 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= 601 600 600 600 601 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -2061.24339006138 -2061.40452395694 -0.161133895560 -2061.65641206850 -0.251888111563 -2061.66881851595 -0.012406447445 -2061.67634173319 -0.007523217240 -2061.67672801892 -0.000386285727 -2061.67677418349 -0.000046164575 -2061.67677719947 -0.000003015977 -2061.67677752929 -0.000000329817 -2061.67677758354 -0.000000054258 -2061.67677758548 -0.000000001942 -2061.67677758633 -0.000000000847 -2061.67677758635 -0.000000000017 -2061.67677758645 -0.000000000106 -2061.67677759 14 2.056123626475e+03 -9.575470704742e+03 3.103398804039e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245965042 LenY= 4245591110 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. -8.11688311e-01 -1.82253667e+00 -5.99333369e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 17 17 9 9 9 9 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.001266705 -0.003576110 -0.014922054 -0.008153206 0.012303173 0.003962439 0.001983491 0.003595182 0.013527712 0.009104415 -0.010728294 -0.003284955 0.010839416 0.002911190 0.002047017 -0.006613184 0.009381627 0.002610096 -0.003034206 0.006440940 -0.007742138 0.011841048 -0.004374195 -0.001952407 -0.003524945 0.009145476 0.016189833 -0.011830469 -0.003948796 -0.009523267 0.000982823 -0.000537528 -0.002746875 0.007567437 -0.004254729 0.003885068 -0.003100296 -0.011494712 0.007216868 0.001609090 -0.000817739 0.000652696 0.000132471 0.002460591 0.006040796 0.002812987 -0.001104001 0.005069822 -0.005213426 0.000970908 -0.003757031 -0.002881646 0.002945210 -0.003527985 0.001043900 0.000611457 0.004739982 0.010939824 -0.007881555 -0.009988986 0.004092036 -0.006197177 -0.002048596 -0.001865197 -0.003774874 -0.008135930 -0.017867774 0.003900895 0.002771366 0.000147592 0.000674910 0.000508465 0.000049745 -0.000958515 -0.000924984 -0.000490260 0.001139059 0.000659269 0.001094514 0.002740571 -0.000449719 0.002106090 0.001114181 -0.001437860 0.000629030 -0.000812921 -0.000273110 -0.000277808 0.000127255 -0.000283712 -0.000343097 0.000781831 0.000786376 0.000389242 0.000203886 0.000177228 -0.000452797 -0.001219154 -0.000098717 -0.000450134 0.000231958 0.000253291 0.017867774 0.005678454 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2061.68133497917 -2061.68134509389 -0.000010114716 -2061.68134514789 -0.000000054002 -2061.68134519216 -0.000000044271 -2061.68134519823 -0.000000006075 -2061.68134519909 -0.000000000860 -2061.68134519897 0.000000000122 -2061.68134519904 -0.000000000069 -2061.68134519909 -0.000000000046 -2061.68134519901 0.000000000077 -2061.68134520 10 2.055407890038e+03 -9.558133458710e+03 3.095277486871e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245965042 LenY= 4245591110 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) PT370676.300S Thu Aug 26 03:09:03 2021 -6.55063253e-01 -2.19885922e+00 -6.92574746e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -2061.6813452 4.724E-9 1.506E-4 -14.5273383,4.9727212,9.5546171,-14.8106235,-6.9681414,-4.3787179 C01 [X(C13H11Cl2F4N3O1)] 1.4297983 -1.9181303 0.1421364 0.000030725 0.000063661 0.000339602 0.000113916 -0.000316401 -0.000131833 0.000023627 0.000199574 0.000229336 0.000036117 0.000057600 -0.000011789 -0.000349334 -0.000164171 -0.000107770 0.000148201 -0.000210982 0.000021949 0.000104568 0.000145273 -0.000089070 -0.000149980 0.000234976 -0.000034071 0.000116792 -0.000271204 -0.000041700 0.000272162 -0.000109797 0.000087745 -0.000097650 -0.000293541 -0.000057434 -0.000295269 0.000267873 0.000039116 -0.000142933 -0.000452961 -0.000098155 -0.000227681 -0.000219725 -0.000101644 -0.000074796 0.000122393 -0.000129872 0.000074837 0.000037724 0.000175509 -0.000166200 0.000192568 -0.000213416 0.000154717 -0.000136805 0.000035694 -0.000097579 0.000075334 0.000005551 -0.000210192 0.000078006 0.000161388 -0.000171322 0.000170496 -0.000049008 0.000157218 0.000089124 0.000214918 0.000472483 0.000085883 -0.000062440 0.000175201 0.000028517 -0.000188018 0.000008067 0.000010927 -0.000002330 0.000047900 0.000095204 0.000090165 0.000017065 -0.000004318 0.000013428 -0.000010956 0.000025365 0.000023761 0.000057517 0.000154746 -0.000101459 0.000022852 0.000014482 -0.000059075 0.000008334 0.000013375 -0.000015279 -0.000058196 0.000020999 0.000013700 -0.000012802 0.000003974 0.000033452 0.000022595 -0.000008170 0.000009046 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-DEPAZ10 PAULAPLA Optimization tetraconazole CONF348 octanol EM64L-G16RevC.01 96 C1[X(C13H11Cl2F4N3O)] 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 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization tetraconazole CONF348 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 35 19 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 6.7500000 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 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/tetraconazole/octanol/CONF348/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 1 2 3 4 5 6 7 7 8 8 8 9 10 10 11 11 11 11 12 12 13 13 14 14 15 16 16 17 18 18 19 19 20 22 23 15 21 17 17 22 22 13 17 9 12 20 23 20 23 12 13 14 24 25 26 27 28 15 16 18 19 29 22 21 30 21 31 32 33 34 1.7696 1.7636 1.3746 1.3791 1.3649 1.364 1.4585 1.3352 1.3601 1.4579 1.3456 1.322 1.3255 1.3616 1.5433 1.5264 1.5183 1.0901 1.0911 1.0901 1.0902 1.0912 1.3978 1.3996 1.3936 1.3883 1.0838 1.5402 1.3873 1.0815 1.3902 1.0824 1.0792 1.0902 1.0795 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 13 9 9 12 8 20 12 12 12 13 13 14 8 8 8 11 11 25 7 7 7 11 11 27 11 11 15 1 1 14 14 14 19 3 3 3 4 4 7 15 15 21 16 16 21 8 8 10 2 2 18 5 5 5 6 6 17 9 9 10 7 8 8 8 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 17 12 20 20 23 23 13 14 24 14 24 24 11 25 26 25 26 26 11 27 28 27 28 28 15 16 16 14 18 18 19 29 29 4 7 22 7 22 22 21 30 30 21 31 31 10 32 32 18 19 19 6 17 33 17 33 33 10 34 34 117.6577 121.8178 109.5073 128.519 102.7792 102.9221 108.887 112.3521 107.1298 112.1377 106.7667 109.2955 111.9629 107.3967 107.6183 109.8738 111.3994 108.4343 106.32 109.5939 108.1612 112.4986 110.8439 109.2951 123.4139 119.8976 116.6832 121.201 116.2828 122.5143 122.5164 119.146 118.336 104.897 112.5476 109.7462 112.3071 108.2884 108.9208 118.3428 120.6537 121.0034 118.4815 120.7454 120.773 110.2127 122.8042 126.983 118.9826 119.5587 121.4585 107.6701 109.024 109.7546 108.92 109.8327 111.5508 114.5768 121.875 123.5476 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 17 17 17 13 13 13 12 20 9 9 9 20 20 20 9 9 12 12 8 8 23 23 20 20 13 13 13 14 14 14 24 24 24 12 12 12 14 14 14 24 24 24 12 12 13 13 24 24 11 11 16 16 11 11 15 15 1 1 14 14 14 14 29 29 3 3 3 4 4 4 7 7 7 15 15 30 30 16 16 31 31 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 13 13 13 17 17 17 9 9 12 12 12 12 12 12 20 20 20 20 23 23 20 20 23 23 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 22 22 22 22 22 22 22 22 22 21 21 21 21 21 21 21 21 11 27 28 3 4 22 23 23 11 25 26 11 25 26 10 32 10 32 10 34 8 32 9 34 8 25 26 8 25 26 8 25 26 7 27 28 7 27 28 7 27 28 15 16 15 16 15 16 1 18 1 18 19 29 19 29 21 30 21 30 21 31 21 31 5 6 33 5 6 33 5 6 33 2 19 2 19 2 18 2 18 157.0006 35.1665 -83.905 -57.6538 60.4596 -179.5938 176.2229 0.398 -86.7058 152.5987 36.0356 88.2623 -32.4332 -148.9964 -0.4386 179.6997 -175.9035 4.2348 -0.2393 179.5015 0.2704 -179.8751 -0.0118 -179.7478 -171.995 -52.7482 67.437 63.1632 -177.59 -57.4048 -56.8767 62.3701 -177.4447 176.2908 -63.7429 58.9679 -58.7417 61.2246 -176.0646 60.9377 -179.0959 -56.3851 -111.0374 68.0905 125.9285 -54.9437 7.7382 -173.134 0.2838 179.7675 -178.87 0.6137 -179.7747 -0.228 -0.5895 178.9572 179.2947 -0.5868 -0.2127 179.9058 0.1651 -179.9393 -179.3851 0.5106 56.7594 -60.4726 178.1294 -57.2139 -174.4459 64.1561 -179.6178 63.1502 -58.2478 179.8898 -0.2478 -0.2292 179.6332 -179.8674 0.271 0.237 -179.6246 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.15403 0.00240 0.00295 0.00307 0.00483 0.00505 0.00882 0.01144 0.01313 0.01602 0.01720 0.02021 0.02213 0.02347 0.02481 0.02680 0.02852 0.03041 0.03128 0.03691 0.04309 0.04617 0.04730 0.04839 0.05222 0.05552 0.05813 0.05954 0.07266 0.07329 0.08411 0.09233 0.09726 0.10112 0.10845 0.10923 0.11499 0.11646 0.11991 0.12542 0.13409 0.14179 0.14983 0.14990 0.15375 0.16595 0.17585 0.18453 0.18584 0.19482 0.19626 0.19842 0.21097 0.21425 0.22512 0.23105 0.23208 0.23560 0.24231 0.24735 0.25208 0.25300 0.25474 0.27617 0.28114 0.28697 0.30259 0.31334 0.32546 0.32901 0.33712 0.33741 0.33926 0.34260 0.34667 0.34690 0.34936 0.35391 0.36114 0.36227 0.36476 0.36868 0.37122 0.37367 0.37844 0.40272 0.41480 0.42950 0.44367 0.44402 0.46596 0.48497 0.49722 0.50819 0.51782 0.55472 Angle between quadratic step and forces= 70.89 degrees. 1 2 3 0.00702585 0.00001726 0.00000000 0.00001040 0.00000033 0.00000033 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 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 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 3.34408 3.33270 2.59756 2.60617 2.57937 2.57754 2.75622 2.52319 2.57024 2.75499 2.54276 2.49818 2.50492 2.57307 2.91641 2.88456 2.86924 2.06004 2.06184 2.06002 2.06020 2.06212 2.64154 2.64489 2.63354 2.62346 2.04802 2.91053 2.62158 2.04365 2.62711 2.04539 2.03933 2.06024 2.03995 2.05352 2.12612 1.91126 2.24308 1.79384 1.79633 1.90044 1.96091 1.86977 1.95717 1.86343 1.90757 1.95412 1.87443 1.87829 1.91766 1.94429 1.89254 1.85563 1.91278 1.88777 1.96347 1.93459 1.90756 2.15398 2.09261 2.03651 2.11536 2.02952 2.13828 2.13832 2.07949 2.06535 1.83080 1.96433 1.91543 1.96013 1.88999 1.90103 2.06547 2.10580 2.11191 2.06789 2.10741 2.10789 1.92357 2.14334 2.21627 2.07664 2.08669 2.11985 1.87920 1.90283 1.91558 1.90101 1.91694 1.94693 1.99974 2.12712 2.15631 2.74018 0.61377 -1.46442 -1.00625 1.05522 -3.13450 3.07567 0.00695 -1.51330 2.66335 0.62894 1.54047 -0.56607 -2.60048 -0.00766 3.13635 -3.07010 0.07391 -0.00418 3.13289 0.00472 -3.13941 -0.00021 -3.13719 -3.00188 -0.92063 1.17700 1.10241 -3.09953 -1.00190 -0.99269 1.08856 -3.09699 3.07685 -1.11252 1.02918 -1.02524 1.06857 -3.07291 1.06356 -3.12581 -0.98411 -1.93797 1.18840 2.19787 -0.95895 0.13506 -3.02176 0.00495 3.13753 -3.12187 0.01071 -3.13766 -0.00398 -0.01029 3.12339 3.12928 -0.01024 -0.00371 3.13995 0.00288 -3.14053 -3.13086 0.00891 0.99064 -1.05545 3.10894 -0.99857 -3.04466 1.11974 -3.13492 1.10218 -1.01662 3.13967 -0.00433 -0.00400 3.13519 -3.13928 0.00473 0.00414 -3.13504 -0.00036 -0.00036 0.00027 -0.00000 -0.00040 -0.00026 0.00014 -0.00001 -0.00044 -0.00042 -0.00016 -0.00030 -0.00041 -0.00009 -0.00038 -0.00018 0.00003 0.00018 -0.00000 0.00008 0.00000 -0.00003 -0.00011 0.00016 -0.00025 0.00003 -0.00011 -0.00035 -0.00015 0.00002 -0.00004 0.00000 -0.00006 -0.00004 -0.00001 0.00003 -0.00021 0.00015 0.00006 -0.00015 -0.00012 0.00001 -0.00021 0.00018 0.00005 -0.00004 0.00003 -0.00017 0.00009 0.00007 0.00004 -0.00002 0.00000 -0.00018 -0.00003 0.00015 -0.00008 0.00017 -0.00003 -0.00001 0.00010 -0.00009 -0.00006 -0.00004 0.00010 -0.00003 0.00003 0.00000 0.00004 0.00010 -0.00011 0.00006 -0.00007 -0.00003 0.00003 -0.00003 -0.00000 -0.00005 0.00001 0.00004 -0.00002 0.00006 -0.00004 -0.00003 -0.00000 0.00003 0.00005 -0.00005 0.00003 -0.00011 0.00005 0.00003 0.00014 -0.00008 -0.00005 -0.00032 -0.00010 -0.00014 -0.00011 0.00005 -0.00002 -0.00005 -0.00006 0.00001 0.00001 -0.00008 0.00003 0.00003 -0.00006 0.00002 0.00000 0.00002 0.00000 0.00008 0.00001 0.00002 0.00005 -0.00007 0.00001 -0.00009 -0.00007 -0.00005 -0.00002 0.00001 0.00002 -0.00004 -0.00002 -0.00000 0.00033 0.00014 0.00017 0.00010 -0.00009 -0.00006 0.00014 -0.00005 -0.00002 -0.00003 0.00001 0.00008 0.00012 0.00008 0.00012 0.00002 0.00000 -0.00002 -0.00004 0.00003 0.00006 0.00007 0.00010 -0.00004 -0.00002 -0.00002 -0.00000 -0.00004 -0.00001 -0.00006 -0.00004 -0.00004 -0.00001 -0.00002 0.00000 0.00003 0.00003 -0.00001 0.00002 0.00002 0.00004 0.00005 0.00002 0.00004 -0.00001 -0.00003 -0.00003 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00145 -0.00165 0.00112 0.00007 -0.00110 -0.00042 0.00070 -0.00048 -0.00103 -0.00104 -0.00024 -0.00057 -0.00066 -0.00014 -0.00098 -0.00062 0.00031 0.00044 0.00007 0.00016 0.00012 -0.00016 -0.00015 0.00048 -0.00046 0.00003 -0.00029 -0.00110 -0.00031 0.00008 0.00002 0.00001 -0.00014 -0.00006 -0.00003 -0.00020 -0.00052 0.00030 0.00020 -0.00021 -0.00026 -0.00051 -0.00235 0.00212 0.00060 -0.00025 0.00058 -0.00040 0.00068 0.00021 0.00032 -0.00098 0.00023 -0.00022 -0.00062 0.00057 -0.00041 0.00075 -0.00005 -0.00023 0.00049 -0.00027 -0.00003 -0.00018 0.00021 -0.00006 0.00013 -0.00005 -0.00029 0.00036 -0.00051 0.00023 -0.00042 0.00054 0.00025 -0.00024 -0.00001 0.00009 -0.00018 0.00009 -0.00006 0.00041 -0.00034 0.00007 0.00012 -0.00018 0.00018 -0.00002 0.00021 -0.00031 0.00001 -0.00006 0.00024 -0.00014 -0.00010 -0.00167 -0.00070 -0.00061 -0.00569 -0.00565 -0.00567 -0.00134 -0.00106 -0.00670 -0.00731 -0.00804 -0.00705 -0.00766 -0.00839 0.00055 -0.00020 0.00090 0.00015 0.00126 0.00027 0.00020 0.00099 -0.00095 0.00005 -0.00324 -0.00242 -0.00255 -0.00199 -0.00117 -0.00130 -0.00269 -0.00187 -0.00199 0.00684 0.00570 0.00589 0.00386 0.00271 0.00291 0.00475 0.00361 0.00381 -0.00170 -0.00304 0.00028 -0.00105 -0.00015 -0.00148 -0.00265 -0.00311 -0.00136 -0.00182 0.00415 0.00637 0.00290 0.00512 -0.00133 -0.00103 -0.00089 -0.00059 -0.00123 -0.00050 -0.00343 -0.00270 -0.00121 -0.00124 -0.00101 -0.00038 -0.00041 -0.00017 -0.00073 -0.00076 -0.00053 0.00220 0.00270 0.00190 0.00239 -0.00119 -0.00168 -0.00192 -0.00241 -0.00145 -0.00165 0.00112 0.00007 -0.00110 -0.00042 0.00070 -0.00048 -0.00103 -0.00104 -0.00024 -0.00057 -0.00066 -0.00014 -0.00098 -0.00062 0.00031 0.00044 0.00007 0.00016 0.00012 -0.00016 -0.00015 0.00048 -0.00046 0.00003 -0.00029 -0.00110 -0.00031 0.00008 0.00002 0.00001 -0.00014 -0.00006 -0.00003 -0.00020 -0.00052 0.00030 0.00020 -0.00021 -0.00026 -0.00051 -0.00235 0.00212 0.00060 -0.00025 0.00058 -0.00040 0.00068 0.00021 0.00032 -0.00098 0.00023 -0.00022 -0.00062 0.00057 -0.00041 0.00075 -0.00005 -0.00023 0.00049 -0.00027 -0.00003 -0.00018 0.00021 -0.00006 0.00013 -0.00006 -0.00029 0.00036 -0.00051 0.00023 -0.00042 0.00054 0.00025 -0.00024 -0.00001 0.00009 -0.00018 0.00009 -0.00006 0.00041 -0.00034 0.00007 0.00012 -0.00018 0.00018 -0.00002 0.00021 -0.00031 0.00001 -0.00006 0.00024 -0.00014 -0.00010 -0.00167 -0.00070 -0.00061 -0.00569 -0.00566 -0.00567 -0.00134 -0.00106 -0.00670 -0.00731 -0.00804 -0.00705 -0.00766 -0.00839 0.00055 -0.00020 0.00090 0.00015 0.00126 0.00027 0.00020 0.00099 -0.00095 0.00005 -0.00324 -0.00242 -0.00255 -0.00199 -0.00117 -0.00130 -0.00269 -0.00187 -0.00199 0.00684 0.00570 0.00589 0.00386 0.00271 0.00291 0.00475 0.00361 0.00381 -0.00170 -0.00304 0.00028 -0.00105 -0.00015 -0.00148 -0.00265 -0.00311 -0.00136 -0.00182 0.00415 0.00637 0.00290 0.00512 -0.00133 -0.00103 -0.00089 -0.00059 -0.00123 -0.00050 -0.00343 -0.00270 -0.00121 -0.00124 -0.00101 -0.00038 -0.00041 -0.00017 -0.00073 -0.00076 -0.00053 0.00220 0.00270 0.00190 0.00239 -0.00118 -0.00168 -0.00192 -0.00241 3.34263 3.33104 2.59868 2.60624 2.57828 2.57712 2.75691 2.52271 2.56920 2.75394 2.54252 2.49760 2.50425 2.57293 2.91543 2.88394 2.86954 2.06048 2.06192 2.06018 2.06032 2.06197 2.64139 2.64537 2.63308 2.62349 2.04773 2.90943 2.62127 2.04373 2.62713 2.04540 2.03918 2.06018 2.03992 2.05332 2.12560 1.91156 2.24328 1.79363 1.79607 1.89993 1.95856 1.87188 1.95777 1.86318 1.90815 1.95372 1.87511 1.87850 1.91798 1.94331 1.89277 1.85541 1.91215 1.88834 1.96306 1.93534 1.90751 2.15375 2.09309 2.03623 2.11533 2.02934 2.13849 2.13825 2.07962 2.06530 1.83051 1.96469 1.91492 1.96036 1.88957 1.90157 2.06572 2.10557 2.11190 2.06798 2.10722 2.10798 1.92351 2.14374 2.21593 2.07670 2.08681 2.11967 1.87938 1.90280 1.91579 1.90070 1.91695 1.94687 1.99999 2.12698 2.15621 2.73851 0.61308 -1.46503 -1.01194 1.04956 -3.14017 3.07433 0.00589 -1.52001 2.65604 0.62090 1.53342 -0.57372 -2.60886 -0.00711 3.13615 -3.06920 0.07406 -0.00292 3.13317 0.00492 -3.13842 -0.00115 -3.13714 -3.00512 -0.92305 1.17445 1.10042 -3.10070 -1.00320 -0.99537 1.08670 -3.09899 3.08369 -1.10683 1.03508 -1.02138 1.07128 -3.07000 1.06832 -3.12220 -0.98030 -1.93967 1.18536 2.19815 -0.96000 0.13491 -3.02324 0.00231 3.13442 -3.12323 0.00889 -3.13351 0.00239 -0.00738 3.12852 3.12795 -0.01127 -0.00460 3.13936 0.00165 -3.14103 -3.13429 0.00621 0.98943 -1.05669 3.10794 -0.99895 -3.04506 1.11957 -3.13566 1.10142 -1.01714 -3.14131 -0.00163 -0.00210 3.13759 -3.14046 0.00305 0.00222 -3.13745 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000441 0.000123 0.031234 0.007029 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.985824e-06 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2345.8102899241 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0408807298 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 5.398796 0.000000 5.964313 6.592814 0.000000 6.364804 8.398592 2.183147 0.000000 6.935895 7.992460 2.740216 2.719553 0.000000 5.078701 6.069807 2.771341 3.546283 2.203118 0.000000 4.154019 6.591585 2.253833 2.254480 3.516697 2.760842 0.000000 3.861574 6.784130 6.316486 6.624022 8.350150 7.098150 4.868091 0.000000 4.102378 6.033286 6.823129 7.494881 8.969970 7.527027 5.621398 1.360112 0.000000 4.319537 7.674378 8.329568 8.539881 10.127601 8.675635 6.661981 2.190920 2.258076 0.000000 3.160317 6.085304 3.981423 4.294548 5.863109 4.712250 2.389256 2.488001 3.281549 4.382163 0.000000 4.120531 6.809607 5.057904 5.295260 7.194323 6.200467 3.755561 1.457876 2.462951 3.609848 1.543298 0.000000 4.322410 6.795448 2.823789 2.846296 4.753705 4.122364 1.458526 3.801520 4.655272 5.792624 1.526442 2.497382 0.000000 2.765572 4.567465 3.990278 4.957096 5.900808 4.344509 2.861223 3.032018 3.200618 4.698266 1.518336 2.543496 2.526283 0.000000 1.769609 4.012325 4.910875 5.852368 6.364061 4.469541 3.624264 3.608770 3.559025 4.689607 2.568434 3.586106 3.673589 1.397845 0.000000 4.037553 4.015684 3.722544 5.192761 5.985540 4.568143 3.440766 3.787882 3.654639 5.577756 2.526413 3.173836 3.048168 1.399615 2.381176 0.000000 5.361332 7.073791 1.374569 1.379124 2.367654 2.365365 1.335213 6.074141 6.777241 7.954108 3.608403 4.854216 2.391246 3.919275 4.696075 4.135690 0.000000 2.694011 2.721349 5.501840 6.782299 6.860857 4.808306 4.644730 4.682210 4.279653 5.552374 3.855462 4.767432 4.831217 2.447512 1.393610 2.776485 5.508278 0.000000 4.542852 2.731644 4.450460 6.208128 6.503145 4.900411 4.496632 4.819726 4.357489 6.329659 3.822344 4.455210 4.361414 2.444415 2.774715 1.388274 5.027166 2.422854 0.000000 4.000903 7.700596 7.326595 7.356754 9.117131 7.848619 5.610495 1.345571 2.209689 1.325545 3.364530 2.525733 4.657875 4.035758 4.310361 4.996262 6.886386 5.415247 5.980883 0.000000 3.990530 1.763586 5.281129 6.917956 6.909851 4.999194 4.990296 5.181070 4.619023 6.302556 4.321750 5.099509 5.086050 2.803892 2.387963 2.387615 5.632003 1.387279 1.390206 6.143086 0.000000 5.594202 7.210141 2.385825 2.367964 1.364946 1.363976 2.342785 7.152107 7.791428 8.842194 4.672277 6.083737 3.723504 4.732178 5.127610 5.033049 1.540188 5.744250 5.656233 7.858514 5.970410 0.000000 4.330366 6.659959 7.997785 8.549268 9.988310 8.443543 6.602789 2.095939 1.321978 1.361609 4.268049 3.499423 5.720461 4.214056 4.226199 4.828810 7.832673 4.858669 5.397028 2.101972 5.396511 8.747369 0.000000 2.576997 6.548252 4.589788 4.546947 6.037715 4.820899 2.587532 2.679616 3.622063 4.155257 1.090129 2.135697 2.116237 2.141868 2.656035 3.412703 3.914614 4.046242 4.583007 3.123758 4.812336 4.751526 4.327933 0.000000 4.772486 7.871153 5.388243 5.206604 7.396089 6.657196 4.002857 2.065678 3.288192 3.939038 2.171883 1.091079 2.672951 3.480270 4.498300 4.145018 5.041435 5.756562 5.474999 2.686521 6.144158 6.327599 4.134332 2.478552 0.000000 4.885165 6.648146 4.964320 5.490510 7.374098 6.467426 4.143090 2.067801 2.597635 4.218457 2.190388 1.090114 2.814447 2.794487 3.999889 2.910657 5.052755 4.983322 4.139404 3.310258 5.017812 6.382305 3.817929 3.057002 1.769469 0.000000 5.104197 6.693743 2.419254 2.939100 4.822930 4.377917 2.093404 4.183310 4.860108 6.314105 2.189105 2.795454 1.090209 2.820964 4.131485 2.812954 2.537785 5.104374 4.086578 5.229446 5.062113 4.010049 6.058376 3.050476 3.052175 2.675392 0.000000 4.898940 7.862639 3.480583 2.788637 5.118506 4.816843 2.076114 4.047882 5.117417 5.950958 2.169377 2.732342 1.091229 3.473381 4.548505 4.082252 2.839405 5.794111 5.424416 4.699779 6.137209 4.161369 6.089925 2.433157 2.449990 3.173887 1.779199 0.000000 4.909753 4.859944 3.426883 4.889986 5.984683 4.931130 3.516557 3.951256 3.948140 5.952655 2.709612 3.062375 2.847524 2.147323 3.368791 1.083764 4.034400 3.860101 2.128404 5.244747 3.364026 5.167755 5.231487 3.755508 3.902588 2.509252 2.259195 3.794731 0.000000 2.806427 2.865801 6.391436 7.588239 7.459787 5.309333 5.433831 5.384626 4.937103 5.900780 4.723480 5.638104 5.741402 3.423226 2.156038 3.857923 6.298534 1.081453 3.404712 5.926907 2.153982 6.337644 5.275858 4.727250 6.593456 5.945158 6.105786 6.655586 4.941535 0.000000 5.625065 2.878106 4.723291 6.662946 6.869910 5.458352 5.211646 5.599191 5.058974 7.158700 4.679322 5.169116 5.034050 3.422195 3.857079 2.152951 5.541944 3.403578 1.082373 6.827356 2.154983 6.198086 6.136653 5.532377 6.157503 4.660427 4.551733 6.081977 2.456138 4.299753 0.000000 4.303563 8.506289 7.438495 7.148033 9.043907 7.937201 5.574371 2.132735 3.236906 2.154706 3.572453 2.848745 4.656477 4.539056 4.855904 5.604983 6.837454 6.081178 6.700370 1.079165 6.886592 7.792223 3.160289 3.119831 2.619224 3.770079 5.350329 4.466588 5.790907 6.576023 7.572615 0.000000 5.493911 7.838436 3.332967 2.686714 2.014353 2.014465 2.628614 7.298768 8.048005 8.831719 4.883457 6.308176 4.027331 5.119199 5.378692 5.669562 2.189607 6.109209 6.368676 7.833167 6.552171 1.090231 8.893792 4.721375 6.445937 6.769258 4.547260 4.272002 5.875931 6.596480 7.021195 7.645201 0.000000 4.913017 6.589737 8.766501 9.472898 10.771598 9.121186 7.474180 3.136917 2.102407 2.154961 5.188190 4.487284 6.651157 4.904205 4.749952 5.372433 8.680060 5.108627 5.699666 3.144288 5.565742 9.539303 1.079496 5.279914 5.177074 4.679104 6.928689 7.094854 5.836774 5.397966 6.363306 4.174096 9.722422 0.000000 C13H11Cl2F4N3O 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 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2589300 0.1536432 0.1154190 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= 588 RedAO= T EigKep= 1.11D-06 NBF= 588 NBsUse= 586 1.00D-06 EigRej= 6.48D-07 NBFU= 586 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= 601 600 600 600 601 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -2061.68134519893 -2061.68134519908 -0.000000000156 -2061.68134520 2 2.055407889969e+03 -9.558133458975e+03 3.095277487206e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245965042 LenY= 4245591110 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 10525 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 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= 102 IRICut= 255 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 4.62D-14 1.00D-09 XBig12= 2.16D+02 6.78D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 4.62D-14 1.00D-09 XBig12= 3.70D+01 9.18D-01. 102 vectors produced by pass 2 Test12= 4.62D-14 1.00D-09 XBig12= 3.42D-01 5.38D-02. 102 vectors produced by pass 3 Test12= 4.62D-14 1.00D-09 XBig12= 1.77D-03 2.81D-03. 102 vectors produced by pass 4 Test12= 4.62D-14 1.00D-09 XBig12= 4.96D-06 2.13D-04. 100 vectors produced by pass 5 Test12= 4.62D-14 1.00D-09 XBig12= 1.11D-08 1.04D-05. 52 vectors produced by pass 6 Test12= 4.62D-14 1.00D-09 XBig12= 1.88D-11 3.55D-07. 3 vectors produced by pass 7 Test12= 4.62D-14 1.00D-09 XBig12= 2.41D-14 1.02D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 665 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 260.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 234.081 11.419 299.393 28.547 -19.033 249.230 252.147 17.863 336.306 38.794 -26.256 299.842 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT76429.700S Thu Aug 26 04:02:13 2021 -6.55063221e-01 -2.19885920e+00 -6.92574729e-01 2.34081035e+02 1.14191230e+01 2.99393004e+02 2.85472793e+01 -1.90327498e+01 2.49229638e+02 -125.6079 -0.0014 -0.0005 -0.0002 6.8753 10.9299 16.1216 20.2226 26.9978 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -121.0625 18.3562 26.8189 29.6058 42.3696 46.4988 68.1967 73.7770 100.2277 121.8881 138.9164 151.9943 170.9090 202.2909 203.7610 229.5097 237.9216 286.3327 322.2122 344.8271 373.6506 382.4062 390.1653 409.9654 431.7163 450.6113 505.1074 531.2805 540.3105 566.5806 577.2243 596.2025 640.9024 663.5609 691.5140 695.5998 735.2830 748.0927 763.8097 812.4733 823.8404 841.8011 877.4731 880.6448 904.5286 931.5321 947.6902 961.7780 986.1219 1010.8245 1023.6465 1032.6695 1054.9103 1058.4806 1066.4730 1091.9970 1108.5044 1119.4946 1141.6193 1170.9499 1179.6069 1196.1557 1224.4421 1226.6388 1264.5909 1278.2845 1281.1335 1301.4752 1306.1922 1323.0706 1341.4590 1367.3350 1382.6833 1398.6284 1410.2594 1417.1357 1426.8329 1446.3443 1472.6134 1487.5393 1506.3540 1514.0942 1530.7929 1598.4062 1625.6262 3070.6638 3079.1115 3095.2075 3127.6522 3135.8968 3138.2078 3187.2000 3207.4902 3214.8161 3247.5291 3254.7760 7.0780 12.9082 8.8615 14.9450 10.1260 7.4280 8.3225 8.2748 7.8680 10.8436 11.4875 5.8716 6.7259 4.1311 12.7701 6.6269 10.5118 8.0477 6.4111 6.6527 3.3311 8.0484 4.6950 9.5324 7.0237 3.8637 5.8913 9.3319 4.1486 8.2623 6.7731 4.2798 4.2801 3.8026 3.6558 5.3856 4.4481 5.5924 4.9820 6.6194 7.6841 1.4079 1.4662 1.4393 1.4116 1.8003 5.5384 6.3109 1.3708 11.8128 3.5209 3.4148 3.1024 7.4040 4.0229 6.1344 3.8941 2.7132 1.9747 1.7707 2.1966 2.7162 1.8987 1.9577 1.7486 2.3922 2.1772 1.6196 2.3154 1.5797 2.0061 1.1503 2.6896 1.5145 1.7993 1.6198 1.8325 1.5861 2.4612 1.3305 2.3175 1.0923 3.5742 6.6850 6.1930 1.0574 1.0604 1.0856 1.1097 1.1063 1.0901 1.0888 1.0955 1.0936 1.0961 1.1004 0.0611 0.0026 0.0038 0.0077 0.0107 0.0095 0.0228 0.0265 0.0466 0.0949 0.1306 0.0799 0.1158 0.0996 0.3124 0.2057 0.3506 0.3887 0.3922 0.4661 0.2740 0.6934 0.4211 0.9439 0.7713 0.4622 0.8856 1.5519 0.7136 1.5627 1.3296 0.8963 1.0358 0.9865 1.0300 1.5353 1.4169 1.8440 1.7125 2.5744 3.0728 0.5878 0.6651 0.6577 0.6805 0.9204 2.9307 3.4395 0.7854 7.1114 2.1737 2.1456 2.0341 4.8874 2.6958 4.3099 2.8193 2.0035 1.5164 1.4305 1.8009 2.2897 1.6772 1.7355 1.6476 2.3031 2.1054 1.6163 2.3275 1.6293 2.1269 1.2671 3.0295 1.7455 2.1084 1.9166 2.1981 1.9549 3.1446 1.7346 3.0983 1.4754 4.9347 10.0630 9.6425 5.8745 5.9233 6.1275 6.3960 6.4097 6.3256 6.5165 6.6401 6.6589 6.8112 6.8683 1.5847 0.1506 1.1966 1.0006 1.2274 1.8166 2.1069 3.4922 0.4956 1.4216 0.5588 1.4872 0.1806 5.3847 3.4029 3.2417 3.5259 6.4903 1.8900 6.7824 2.0047 18.4626 3.5978 8.4563 3.2225 1.6028 16.1617 11.8869 5.7261 3.8876 16.6989 33.7899 21.4703 32.5556 33.1037 23.3604 11.6874 23.7849 55.2147 72.5246 95.1486 46.5200 23.8440 24.9575 10.4005 19.5561 7.2122 68.1279 1.4229 430.0488 25.6854 15.1240 71.6545 311.0990 37.2808 100.5523 78.9427 48.9550 58.6889 182.1146 179.1020 349.9809 11.4447 21.1260 71.6525 111.4024 84.6239 3.3572 21.1789 11.6226 4.8770 2.2073 14.0560 9.8351 40.9864 3.7041 10.2074 7.8801 23.1757 8.6569 129.7326 8.2617 97.7397 31.1441 56.6846 19.3523 27.8129 1.5867 7.1688 16.1683 7.9599 4.8056 0.3001 3.3383 0.6798 3.9268 -0.09 0.01 -0.01 -0.00 0.04 0.05 -0.27 -0.05 0.02 0.02 -0.09 0.09 -0.05 -0.05 0.05 -0.05 -0.04 0.03 -0.01 0.09 -0.04 0.00 -0.02 -0.01 -0.00 -0.02 -0.01 -0.01 0.00 0.01 0.02 0.04 -0.04 -0.00 -0.04 0.00 -0.01 0.09 -0.02 0.13 0.03 -0.08 0.00 0.02 -0.03 0.37 0.01 -0.15 -0.07 -0.03 0.03 -0.02 0.02 0.00 0.31 0.02 -0.10 -0.00 -0.01 0.01 0.10 0.03 -0.02 -0.05 -0.04 0.05 -0.01 -0.01 -0.00 -0.00 0.07 -0.03 -0.02 -0.03 0.06 0.00 -0.10 -0.02 0.02 0.13 -0.02 -0.03 0.09 -0.06 0.48 -0.01 -0.18 -0.14 0.02 0.05 0.43 0.03 -0.12 0.00 -0.01 0.02 -0.04 -0.04 0.05 -0.01 -0.00 -0.00 0.18 0.02 -0.06 0.25 0.02 -0.08 -0.05 0.12 0.06 0.01 -0.02 -0.21 -0.16 -0.23 -0.03 -0.26 -0.22 0.23 -0.08 -0.00 0.01 -0.05 0.05 0.06 -0.04 0.03 0.04 -0.07 0.06 0.08 -0.06 0.06 0.02 -0.05 0.04 0.05 -0.05 0.05 -0.00 -0.03 0.05 0.00 0.09 0.04 -0.03 -0.08 0.06 0.02 -0.07 -0.02 -0.03 0.18 0.03 -0.06 0.00 0.05 -0.00 -0.07 0.06 0.09 0.13 0.03 -0.04 -0.17 -0.22 0.02 -0.05 0.04 0.05 -0.08 0.07 0.03 -0.05 0.04 0.06 -0.03 0.02 0.04 -0.05 0.07 0.00 -0.03 0.04 -0.04 -0.16 0.08 0.04 0.28 0.01 -0.09 -0.03 0.05 0.01 -0.08 0.08 0.11 -0.20 -0.34 -0.06 -0.04 0.03 0.04 -0.05 -0.07 0.06 0.18 -0.08 0.03 -0.04 -0.11 -0.05 -0.06 -0.04 0.08 -0.03 0.03 -0.05 -0.01 0.07 -0.15 -0.04 -0.02 0.01 -0.02 0.08 -0.02 -0.07 0.05 -0.21 0.02 0.34 -0.05 -0.04 -0.05 0.05 -0.03 -0.05 0.06 -0.04 -0.05 0.04 -0.03 -0.05 0.05 -0.00 -0.07 0.05 -0.01 -0.05 0.05 -0.04 -0.03 0.00 0.06 -0.07 0.05 0.05 -0.05 0.05 0.04 0.25 0.08 0.09 -0.07 0.04 -0.02 0.06 -0.04 -0.05 0.21 -0.22 -0.05 -0.05 0.05 0.03 -0.06 0.13 -0.09 -0.11 0.04 -0.02 -0.06 0.03 -0.05 -0.05 0.05 -0.03 -0.04 0.05 0.08 -0.09 0.05 0.07 -0.05 0.05 0.09 0.31 0.24 -0.02 0.13 0.00 -0.07 0.23 -0.36 0.34 -0.03 -0.08 -0.05 0.06 0.11 -0.16 -0.22 -0.12 0.03 -0.13 0.23 -0.11 -0.11 -0.06 -0.17 0.21 -0.36 -0.02 0.14 -0.02 -0.02 -0.02 0.02 -0.00 -0.02 0.08 -0.02 -0.13 0.00 -0.01 0.05 0.03 -0.03 0.03 0.02 -0.02 0.05 0.04 0.02 0.04 0.02 0.14 0.01 -0.00 -0.08 0.07 0.06 -0.05 -0.03 0.00 0.12 0.02 0.02 -0.09 0.08 0.08 -0.04 -0.09 -0.02 -0.00 0.05 0.07 -0.06 0.10 -0.09 -0.00 -0.08 0.06 -0.00 0.05 0.03 -0.06 0.04 -0.01 -0.02 0.05 0.02 0.00 -0.02 0.02 -0.04 0.06 0.11 -0.15 0.10 0.07 0.21 -0.01 0.00 -0.18 0.10 0.12 -0.05 -0.10 -0.07 0.05 0.28 0.03 0.01 -0.10 0.10 0.11 -0.13 -0.15 -0.04 -0.02 0.04 -0.08 -0.02 -0.01 -0.09 0.01 0.03 0.09 0.12 0.15 0.21 -0.03 0.04 0.00 -0.06 -0.10 -0.02 0.03 0.04 0.00 0.02 0.05 -0.18 0.19 0.32 -0.03 -0.02 -0.13 0.03 -0.01 -0.07 -0.02 -0.01 -0.16 -0.01 -0.02 -0.11 0.03 -0.06 -0.10 -0.03 0.01 -0.08 -0.02 -0.02 -0.02 0.02 -0.06 -0.06 -0.03 0.02 -0.04 -0.13 0.13 0.20 -0.01 -0.02 -0.03 0.11 0.01 0.05 -0.09 0.12 0.22 -0.07 -0.03 -0.13 0.05 -0.01 -0.09 0.10 -0.00 -0.07 -0.04 0.06 -0.14 -0.02 -0.01 -0.23 -0.05 0.04 -0.09 0.05 -0.09 -0.05 -0.05 0.05 -0.02 -0.16 0.16 0.23 0.13 -0.01 0.04 -0.10 0.13 0.28 -0.12 0.01 0.00 0.20 -0.00 -0.05 -0.03 -0.12 -0.00 -0.04 -0.08 0.10 0.02 -0.03 0.08 0.06 0.01 -0.08 -0.00 -0.07 -0.00 0.00 0.07 -0.04 -0.07 0.21 0.23 -0.00 -0.09 -0.06 -0.01 0.02 -0.05 0.01 0.11 -0.09 -0.00 -0.03 -0.03 -0.07 0.03 -0.01 -0.06 0.02 -0.01 -0.08 0.04 0.00 -0.01 -0.07 0.03 0.00 0.01 -0.01 -0.02 0.04 -0.00 0.04 -0.11 -0.21 0.04 0.02 -0.02 0.05 -0.01 0.03 -0.07 0.11 0.21 0.03 -0.01 -0.06 0.03 0.10 -0.18 0.03 0.19 -0.06 -0.03 -0.03 -0.02 0.04 -0.04 -0.03 -0.10 0.06 0.00 0.04 -0.01 -0.01 -0.01 0.04 -0.00 0.09 -0.24 -0.44 0.09 0.05 0.06 -0.11 0.18 0.39 0.13 -0.01 -0.01 -0.07 -0.02 -0.00 -0.06 -0.05 -0.04 -0.04 -0.03 0.01 0.01 0.29 -0.25 0.08 -0.12 0.18 -0.05 0.02 0.01 -0.02 0.00 0.04 -0.16 0.14 0.15 0.09 0.02 -0.13 -0.03 -0.02 0.07 -0.03 -0.07 0.10 -0.03 -0.01 0.05 0.02 -0.03 0.02 0.04 -0.02 0.01 0.06 -0.05 0.00 -0.05 -0.01 -0.02 0.03 -0.02 -0.00 0.05 -0.05 -0.01 0.14 -0.07 -0.12 0.01 -0.03 -0.01 -0.09 0.01 -0.06 -0.09 0.15 0.05 -0.05 0.01 0.08 0.01 -0.08 0.20 -0.07 -0.16 0.07 0.00 -0.04 0.04 -0.04 -0.01 0.08 0.06 -0.06 0.01 0.02 -0.01 -0.01 0.06 -0.06 -0.02 0.27 -0.19 -0.24 -0.35 -0.10 -0.13 -0.17 0.26 0.09 0.04 -0.07 -0.01 -0.08 -0.07 -0.02 0.05 0.20 0.04 0.02 0.15 -0.11 -0.05 -0.18 0.17 -0.14 0.16 -0.11 0.02 0.06 -0.01 0.01 -0.03 0.02 -0.14 0.12 0.14 0.06 0.08 -0.04 0.01 -0.07 0.01 0.01 -0.12 0.06 -0.01 0.00 -0.01 0.05 -0.08 -0.01 0.02 -0.07 -0.01 0.09 -0.10 -0.03 0.03 0.12 -0.01 -0.00 -0.07 -0.01 0.07 -0.10 -0.04 0.13 -0.05 -0.08 0.01 -0.08 -0.03 0.03 0.06 0.03 -0.11 0.19 0.10 -0.03 -0.05 0.02 0.05 -0.12 0.15 -0.02 -0.21 0.02 0.02 0.02 -0.01 -0.08 0.01 -0.00 0.13 -0.12 -0.03 -0.04 -0.05 -0.01 0.09 -0.11 -0.05 0.27 -0.16 -0.19 0.23 0.11 0.07 -0.20 0.31 0.16 -0.03 -0.04 -0.00 -0.01 -0.03 -0.00 0.10 -0.00 0.06 0.21 -0.02 0.13 0.02 -0.01 -0.21 -0.12 0.04 0.10 0.11 0.14 0.12 -0.01 -0.04 -0.21 -0.01 0.01 -0.08 -0.21 0.08 0.13 0.08 -0.03 -0.04 -0.02 0.03 -0.21 0.03 -0.02 0.13 0.05 -0.03 -0.02 0.02 -0.04 -0.01 0.02 -0.03 -0.02 0.11 0.05 0.09 0.00 -0.03 -0.01 0.00 -0.03 -0.01 -0.14 0.01 -0.08 0.00 -0.03 -0.01 -0.04 0.03 -0.00 -0.13 0.07 0.12 0.23 -0.07 -0.07 -0.04 0.03 -0.32 -0.05 0.15 -0.16 -0.03 -0.14 0.11 -0.02 -0.00 0.28 0.01 -0.04 -0.01 -0.01 -0.03 -0.00 -0.01 -0.03 -0.00 -0.17 -0.00 -0.14 -0.17 0.02 -0.01 -0.16 0.12 0.26 -0.10 -0.09 -0.02 0.06 -0.07 -0.05 -0.24 0.03 -0.13 0.22 -0.02 0.10 0.00 0.01 0.04 -0.03 -0.01 0.18 0.11 0.39 -0.21 0.07 0.02 0.11 0.07 0.00 0.05 0.15 -0.01 -0.01 0.01 -0.03 -0.03 0.08 -0.02 0.06 -0.00 0.06 -0.08 -0.04 -0.03 -0.01 -0.04 -0.05 -0.01 -0.19 -0.02 0.03 0.03 0.13 -0.07 -0.04 -0.05 0.00 -0.23 -0.02 0.05 0.11 0.01 0.07 -0.10 -0.04 0.02 0.01 0.01 0.00 0.12 -0.02 -0.02 -0.07 -0.03 -0.02 0.11 -0.03 0.08 0.13 -0.05 0.05 0.08 -0.06 -0.14 -0.17 0.10 0.08 -0.23 -0.00 0.04 0.02 -0.06 -0.02 -0.32 0.00 0.08 0.13 0.02 0.10 0.04 -0.12 -0.07 0.13 -0.04 -0.08 0.10 0.17 0.23 -0.02 -0.03 -0.08 -0.13 -0.01 -0.16 0.08 -0.05 -0.13 0.04 -0.01 0.18 0.17 -0.10 -0.04 0.01 0.13 -0.18 -0.06 -0.09 -0.18 -0.10 -0.04 -0.09 -0.19 0.04 0.03 0.02 -0.04 0.06 -0.09 -0.01 -0.08 0.03 0.05 -0.05 0.06 -0.03 0.17 0.05 0.02 0.15 0.04 -0.07 0.15 -0.01 0.00 -0.15 0.03 0.03 0.07 0.01 -0.07 0.09 -0.12 -0.04 -0.10 0.01 -0.02 0.05 0.09 -0.07 -0.04 -0.17 0.04 0.03 0.02 -0.13 0.03 -0.13 -0.00 -0.15 -0.17 0.07 -0.05 0.15 0.05 -0.08 -0.04 0.06 -0.06 0.07 -0.11 0.16 0.03 0.07 0.05 -0.01 -0.12 0.06 -0.12 -0.06 -0.13 0.22 -0.13 -0.07 -0.21 0.09 0.11 0.07 -0.06 0.06 -0.05 -0.08 -0.10 -0.07 0.03 0.01 -0.11 0.04 0.01 -0.06 0.04 -0.01 -0.07 0.03 0.02 -0.05 -0.02 -0.01 0.06 0.19 -0.03 0.20 0.11 0.01 0.01 -0.06 0.01 0.00 -0.02 0.00 0.07 0.21 -0.12 -0.02 -0.00 -0.02 -0.02 -0.03 0.09 -0.02 -0.04 0.08 0.07 -0.09 0.04 -0.06 0.02 0.00 -0.03 -0.03 0.05 0.09 -0.10 0.00 -0.05 0.09 -0.03 0.01 -0.08 0.01 -0.06 0.03 0.01 0.16 -0.04 0.03 0.05 -0.13 -0.04 0.14 0.20 -0.38 0.10 0.45 -0.04 -0.01 0.03 -0.01 -0.02 -0.00 -0.05 0.12 -0.13 0.05 -0.06 0.00 0.04 0.17 -0.13 -0.03 -0.16 0.13 -0.07 -0.08 0.02 0.00 0.25 -0.14 0.07 -0.14 0.01 0.06 -0.13 0.01 0.02 -0.01 -0.01 -0.01 -0.04 0.00 0.01 -0.02 0.01 0.01 -0.01 -0.00 0.01 -0.02 -0.01 -0.01 0.01 0.03 0.00 0.02 0.02 0.01 0.01 -0.01 0.00 -0.01 0.00 -0.01 0.01 0.03 -0.01 -0.01 0.00 -0.01 0.05 -0.01 -0.01 0.26 -0.04 -0.06 -0.06 0.01 0.03 -0.02 -0.00 -0.01 0.47 -0.07 -0.13 -0.04 -0.00 0.02 -0.00 0.01 -0.01 0.22 -0.03 -0.06 -0.02 -0.00 0.00 0.02 0.00 0.01 -0.01 -0.01 -0.01 0.02 0.03 -0.04 0.02 0.06 -0.01 -0.01 0.00 -0.01 -0.00 0.00 -0.02 -0.22 0.03 0.07 0.63 -0.08 -0.18 -0.26 0.03 0.08 -0.01 0.01 -0.02 -0.01 -0.01 -0.01 0.03 -0.01 0.02 0.00 0.02 -0.05 -0.00 -0.02 0.08 -0.04 0.03 -0.03 0.10 -0.03 -0.12 -0.02 0.04 0.09 0.08 -0.04 -0.07 -0.03 0.09 0.04 -0.03 0.09 0.03 0.02 0.05 0.02 -0.02 -0.03 -0.02 -0.02 -0.00 0.07 -0.03 0.08 0.01 -0.02 -0.17 0.25 -0.07 -0.00 -0.03 -0.03 -0.00 -0.04 -0.01 -0.02 -0.06 -0.02 0.00 -0.04 0.01 -0.02 -0.05 0.05 -0.02 -0.07 -0.05 0.04 0.00 0.03 -0.03 -0.06 0.00 -0.02 -0.02 0.03 -0.03 -0.01 0.12 0.07 0.08 0.01 0.07 -0.05 -0.05 0.14 0.04 -0.04 -0.51 0.14 0.02 -0.15 0.60 -0.06 -0.03 -0.04 0.01 -0.02 -0.06 0.08 -0.02 -0.08 -0.10 0.06 0.00 0.05 -0.01 -0.01 0.07 -0.07 -0.03 0.05 0.31 0.05 0.08 -0.09 0.24 -0.08 -0.00 -0.05 -0.22 0.09 0.06 -0.05 0.01 -0.01 -0.14 0.06 0.11 -0.03 -0.05 -0.09 0.15 -0.09 -0.12 0.13 -0.04 -0.05 0.06 0.05 0.09 0.08 -0.11 -0.08 0.13 -0.09 -0.11 0.02 -0.15 -0.01 0.02 -0.10 -0.09 -0.01 -0.05 -0.10 -0.05 -0.08 -0.09 -0.05 0.04 -0.03 -0.07 -0.07 -0.14 -0.13 -0.05 -0.10 0.12 -0.04 -0.04 -0.09 -0.06 -0.10 -0.04 0.04 0.01 0.06 0.05 0.08 0.14 -0.08 -0.07 0.14 -0.09 -0.14 0.12 -0.06 -0.10 0.02 -0.28 -0.05 0.02 -0.14 0.12 -0.06 -0.09 -0.08 -0.06 -0.06 -0.15 -0.19 -0.06 -0.09 0.15 -0.06 -0.07 -0.04 -0.02 -0.03 0.02 0.10 0.16 0.04 0.12 0.03 -0.01 -0.10 0.10 0.07 0.01 0.04 0.12 -0.03 0.07 0.08 -0.07 -0.08 0.02 0.02 0.01 0.07 0.01 -0.01 -0.15 0.16 0.15 -0.09 0.09 0.07 -0.03 -0.07 -0.10 -0.12 -0.01 -0.05 -0.07 0.06 0.02 -0.06 0.12 -0.20 -0.08 -0.03 -0.00 -0.04 -0.04 -0.02 -0.03 -0.06 -0.03 0.07 0.00 0.04 -0.01 -0.06 -0.07 0.06 -0.08 -0.09 -0.13 0.07 0.05 0.03 -0.08 -0.08 0.06 -0.00 0.01 -0.01 -0.06 -0.08 -0.23 -0.06 -0.05 0.00 0.05 -0.01 -0.00 0.07 0.02 -0.06 0.38 -0.12 -0.14 0.11 -0.45 0.01 -0.08 -0.03 -0.01 -0.04 -0.08 0.13 -0.09 -0.12 -0.17 0.10 0.07 0.03 0.02 0.03 0.06 -0.15 -0.17 -0.00 0.04 0.03 0.03 -0.05 -0.00 -0.26 0.24 0.35 0.14 -0.11 -0.13 -0.01 0.09 -0.13 0.13 -0.05 -0.28 -0.02 -0.04 0.09 0.06 -0.04 -0.04 0.06 -0.02 -0.01 0.03 0.02 0.04 0.02 -0.01 -0.04 0.04 -0.03 -0.03 -0.03 0.09 -0.04 0.06 -0.02 -0.02 0.04 -0.02 -0.01 -0.03 -0.02 -0.00 -0.06 -0.09 0.15 0.02 -0.03 -0.02 -0.19 0.00 0.04 0.06 -0.02 -0.01 -0.10 -0.02 0.01 -0.08 -0.03 0.05 0.03 0.02 0.03 0.00 -0.04 -0.04 0.04 -0.03 -0.02 0.05 -0.04 -0.04 -0.07 0.28 0.02 -0.05 0.08 -0.23 -0.02 -0.02 0.00 0.07 -0.02 -0.04 -0.31 0.02 0.07 0.08 -0.03 -0.02 -0.24 0.21 0.19 0.01 0.04 0.06 -0.01 0.01 -0.02 0.02 -0.08 0.04 0.21 -0.14 -0.08 0.14 -0.10 -0.09 -0.22 0.22 0.24 -0.06 -0.03 -0.02 -0.06 0.03 0.15 0.04 -0.01 -0.04 0.05 0.00 -0.01 0.02 0.01 0.02 0.02 0.04 -0.01 0.01 -0.00 -0.01 -0.03 0.25 -0.04 0.09 0.00 -0.03 0.04 -0.00 -0.02 0.03 -0.03 -0.03 -0.04 -0.03 -0.01 -0.03 -0.01 -0.03 -0.07 -0.03 -0.04 0.03 -0.00 -0.02 -0.07 -0.04 -0.03 -0.16 0.02 -0.03 0.03 0.01 0.03 -0.02 0.01 -0.02 0.01 -0.00 0.03 0.00 -0.04 -0.02 -0.04 0.56 0.06 -0.10 0.23 -0.36 0.08 -0.07 -0.03 -0.05 0.02 -0.04 -0.10 -0.02 -0.03 0.03 -0.01 -0.04 -0.11 -0.03 -0.05 0.03 0.02 0.06 -0.02 -0.02 0.00 0.05 -0.07 -0.01 -0.00 -0.02 -0.05 -0.11 0.07 -0.00 0.05 -0.08 -0.04 0.04 -0.02 0.01 -0.01 0.01 0.03 -0.08 0.13 0.05 -0.04 0.09 0.04 -0.06 -0.06 -0.06 0.08 0.05 0.05 -0.03 -0.00 0.04 0.07 0.06 0.11 0.27 0.00 -0.07 0.16 -0.00 -0.04 0.22 -0.04 -0.09 0.00 0.01 -0.02 0.00 0.01 -0.01 -0.26 0.02 0.04 -0.12 0.06 0.00 -0.24 -0.00 0.05 0.05 -0.02 -0.02 -0.01 -0.04 -0.03 0.13 0.10 0.06 0.03 -0.01 0.15 -0.08 -0.10 0.01 0.09 0.01 0.09 0.12 0.05 0.14 0.33 -0.09 -0.09 0.06 0.03 -0.04 -0.47 0.06 0.11 -0.20 0.09 -0.01 0.06 -0.03 -0.03 0.05 -0.11 -0.05 -0.03 -0.03 -0.09 -0.01 -0.11 0.06 -0.00 0.02 -0.02 -0.12 0.07 0.06 0.04 -0.13 -0.07 0.12 -0.09 -0.04 -0.03 0.10 0.04 0.09 -0.05 -0.15 0.11 -0.02 -0.08 -0.03 0.02 0.07 -0.00 0.13 0.19 -0.05 0.06 0.16 0.03 0.22 0.06 -0.07 0.09 0.09 -0.04 0.10 0.04 -0.10 -0.03 0.03 -0.02 0.03 -0.00 0.01 0.06 -0.04 0.03 -0.06 -0.09 0.04 -0.03 -0.09 0.04 -0.06 -0.10 0.04 -0.05 -0.02 0.02 0.02 0.07 -0.07 0.14 0.20 -0.11 0.07 0.28 -0.24 -0.03 0.13 0.13 0.38 0.09 -0.02 0.21 -0.13 -0.08 -0.10 0.07 0.01 0.13 -0.08 0.09 -0.09 -0.12 0.02 -0.05 -0.15 0.04 -0.05 -0.02 0.01 0.05 0.17 -0.00 -0.01 -0.01 0.01 0.05 0.01 -0.05 -0.01 0.00 0.07 -0.05 -0.05 0.04 0.04 0.01 -0.07 0.09 0.05 0.00 -0.08 -0.03 0.03 0.10 -0.10 0.11 0.09 -0.04 -0.08 -0.04 0.02 -0.03 -0.04 0.07 -0.03 -0.13 0.15 0.01 -0.04 -0.04 -0.02 -0.03 0.02 -0.01 -0.00 -0.00 -0.00 -0.03 0.02 0.01 -0.02 -0.01 0.00 0.00 -0.02 -0.01 -0.02 0.00 -0.08 0.05 -0.10 -0.00 0.02 -0.02 0.03 0.04 0.02 0.05 -0.02 0.05 -0.11 0.01 0.09 0.11 -0.15 0.56 -0.27 -0.50 0.03 0.06 0.03 -0.03 0.01 -0.05 -0.12 0.01 -0.03 0.01 0.02 -0.00 -0.02 -0.01 -0.05 -0.01 -0.18 0.06 -0.18 0.04 0.05 0.03 0.10 -0.08 0.14 0.02 -0.01 0.07 0.02 0.17 -0.01 0.15 0.08 0.02 -0.08 0.08 0.18 -0.13 -0.06 -0.00 0.14 -0.22 -0.13 0.01 0.19 0.01 0.01 0.10 -0.03 0.08 0.08 0.00 -0.02 -0.04 0.01 -0.05 -0.15 -0.08 0.02 -0.17 -0.01 -0.13 -0.01 -0.01 0.02 -0.13 -0.03 0.01 -0.09 -0.04 -0.01 -0.04 0.02 -0.03 0.06 0.02 -0.06 -0.05 -0.04 0.03 -0.02 -0.00 -0.04 0.05 -0.04 0.00 0.04 -0.02 -0.10 -0.09 -0.05 0.07 -0.02 0.03 -0.07 -0.14 -0.07 0.19 -0.21 0.24 -0.07 -0.41 -0.09 -0.13 -0.04 -0.02 -0.28 0.02 0.06 -0.06 -0.00 0.01 -0.12 -0.09 0.01 0.02 -0.07 -0.03 -0.11 0.07 -0.08 -0.13 -0.12 -0.07 0.11 -0.07 0.07 -0.01 -0.08 0.01 0.05 0.17 0.07 -0.03 -0.01 -0.00 0.01 -0.01 -0.03 0.02 0.00 -0.00 -0.02 0.03 0.02 -0.00 -0.02 -0.00 -0.01 -0.04 0.03 -0.04 -0.03 0.01 0.01 0.02 -0.01 0.01 -0.08 0.11 0.00 0.08 -0.04 0.02 0.03 -0.01 0.02 -0.07 0.12 0.01 0.04 0.04 0.05 -0.16 0.07 0.00 -0.01 -0.00 -0.01 0.06 -0.16 -0.08 -0.13 -0.12 0.02 -0.02 0.03 -0.08 0.04 -0.18 0.02 0.01 0.01 -0.03 0.01 -0.02 0.01 -0.18 0.07 -0.03 0.09 -0.37 0.06 0.40 0.07 0.10 0.18 0.02 -0.05 0.03 -0.17 0.15 -0.27 0.10 0.04 0.13 -0.22 -0.13 -0.30 -0.21 0.05 -0.02 0.06 0.02 0.02 0.01 -0.04 0.03 -0.05 0.08 -0.16 0.33 -0.00 -0.02 0.01 -0.01 -0.03 -0.02 0.00 0.00 -0.04 0.03 -0.02 -0.01 0.00 0.03 0.02 -0.02 -0.01 0.04 0.02 -0.02 -0.01 0.02 -0.02 -0.01 0.01 0.01 0.02 -0.02 0.19 -0.12 -0.01 0.01 0.03 -0.01 0.03 0.03 -0.05 0.15 -0.13 -0.02 -0.04 0.03 -0.09 0.15 -0.18 -0.00 -0.00 0.00 -0.07 -0.04 -0.14 -0.04 0.14 -0.28 0.02 -0.01 -0.01 -0.03 -0.02 -0.19 0.02 0.01 0.01 0.01 0.01 0.01 0.01 0.31 -0.08 -0.08 0.02 0.28 0.01 -0.23 -0.06 -0.14 -0.12 0.01 0.12 0.02 0.17 -0.15 0.07 -0.11 -0.09 0.08 -0.20 -0.02 0.18 -0.26 0.04 -0.02 -0.01 0.03 0.02 0.01 -0.00 0.02 0.03 0.01 0.04 0.00 0.00 0.06 -0.03 -0.07 -0.16 -0.09 0.02 0.05 -0.17 0.13 -0.14 -0.06 0.09 0.09 0.08 -0.12 0.06 0.24 0.03 -0.02 -0.01 0.07 -0.01 -0.00 0.06 0.02 0.03 -0.13 -0.09 -0.06 -0.02 -0.03 -0.07 -0.25 0.11 0.09 -0.07 -0.08 -0.04 -0.06 -0.09 -0.04 0.05 -0.01 -0.03 -0.05 0.04 0.03 0.03 -0.09 0.01 -0.01 0.01 0.08 0.07 -0.00 -0.00 -0.01 0.01 0.08 0.08 0.06 0.04 0.06 0.02 0.03 -0.09 -0.10 -0.06 0.02 -0.04 -0.16 0.03 0.04 -0.05 -0.32 0.32 0.17 -0.38 0.12 -0.09 0.08 0.05 -0.08 0.13 -0.19 0.03 -0.02 0.04 0.10 0.10 -0.02 -0.01 0.13 0.09 0.06 0.04 0.04 0.05 0.02 -0.00 0.01 0.00 -0.01 -0.01 0.06 0.05 -0.00 0.04 -0.01 0.08 -0.03 0.01 0.01 0.00 -0.02 -0.01 0.00 -0.02 -0.05 0.02 -0.03 -0.03 0.03 -0.03 -0.03 0.01 0.02 0.02 -0.10 0.02 0.02 -0.04 0.06 0.05 -0.05 -0.07 -0.05 -0.16 0.03 0.02 -0.20 0.02 0.05 0.22 -0.00 -0.09 0.01 0.02 -0.02 0.17 -0.03 -0.04 -0.11 0.04 0.03 0.04 -0.02 -0.02 -0.10 0.02 0.05 -0.01 -0.01 -0.03 0.01 0.01 0.02 -0.15 0.04 0.04 -0.07 0.07 0.01 -0.05 0.09 0.06 -0.02 -0.10 -0.06 -0.04 -0.07 -0.00 0.52 -0.06 -0.17 0.56 -0.09 -0.15 -0.12 0.07 0.05 0.06 -0.04 -0.04 -0.00 -0.03 -0.04 -0.01 0.04 0.04 -0.02 0.00 0.01 0.02 -0.00 -0.01 0.04 0.12 -0.05 0.10 -0.08 0.11 -0.00 -0.04 -0.01 0.03 0.03 0.04 -0.11 -0.10 -0.04 0.01 -0.03 -0.02 0.06 -0.04 -0.04 0.02 0.03 0.04 -0.18 0.02 0.07 -0.10 0.13 0.09 -0.15 -0.08 -0.04 0.05 -0.01 -0.03 0.35 -0.06 -0.12 -0.01 0.01 -0.01 -0.03 0.03 -0.06 -0.09 -0.00 0.03 0.07 0.00 -0.02 0.06 -0.03 -0.04 -0.16 0.02 0.06 0.02 0.03 -0.05 0.02 0.03 0.03 -0.30 0.07 0.10 -0.13 0.14 -0.15 -0.12 0.35 0.17 -0.15 -0.12 -0.05 -0.07 -0.08 -0.01 -0.15 0.04 0.02 -0.32 0.02 0.10 0.19 -0.00 -0.04 0.12 -0.07 -0.07 0.07 -0.01 -0.08 -0.01 0.07 0.07 -0.01 0.01 0.01 0.01 0.03 -0.01 0.14 -0.16 0.20 -0.20 -0.07 -0.17 0.17 0.11 0.01 -0.15 -0.01 -0.07 0.12 0.31 -0.17 0.01 -0.01 -0.01 0.03 -0.03 -0.03 -0.00 0.02 0.02 -0.09 0.01 0.08 -0.07 0.11 0.10 -0.02 0.01 -0.05 -0.05 -0.03 -0.05 0.11 -0.10 -0.09 0.01 -0.01 -0.06 -0.01 -0.14 0.10 -0.01 -0.08 0.00 0.05 -0.00 0.01 0.03 -0.03 -0.03 -0.12 0.00 0.08 0.03 -0.11 0.15 -0.00 0.02 0.02 -0.20 0.07 0.11 -0.09 0.12 -0.08 -0.11 0.28 0.16 0.09 -0.17 -0.13 -0.15 0.04 0.19 0.03 0.04 -0.09 -0.00 -0.14 0.03 0.18 0.02 -0.01 0.06 -0.05 -0.06 -0.02 0.01 0.23 -0.02 0.04 0.04 -0.01 -0.02 -0.03 0.00 -0.07 0.02 0.05 -0.05 0.04 -0.01 -0.03 -0.05 -0.00 -0.03 -0.02 0.04 0.03 0.02 -0.02 0.07 -0.04 -0.00 0.01 0.01 0.02 0.00 0.01 0.02 0.00 0.01 -0.08 0.02 -0.17 0.00 -0.08 -0.08 -0.15 -0.09 -0.06 0.04 0.08 0.13 0.08 0.17 0.10 0.06 -0.00 0.13 -0.04 -0.02 0.04 0.04 0.19 -0.00 0.00 -0.02 -0.04 0.02 0.01 0.00 -0.07 0.05 -0.06 -0.02 0.03 0.05 0.02 0.00 0.01 -0.11 -0.09 -0.20 0.02 -0.09 0.14 0.07 -0.31 -0.16 -0.32 -0.36 -0.11 -0.08 -0.07 0.25 0.09 -0.13 0.19 0.06 0.31 -0.09 0.03 -0.11 -0.10 0.03 0.00 0.01 -0.04 0.08 0.08 0.02 0.00 0.01 0.01 -0.00 -0.01 -0.01 -0.00 0.01 0.08 0.21 -0.03 -0.07 -0.24 0.10 0.27 0.09 0.05 -0.19 -0.02 -0.04 -0.16 0.03 0.03 -0.01 0.00 0.00 0.02 0.01 0.02 0.03 0.00 0.00 -0.02 -0.00 -0.05 -0.03 -0.06 -0.08 -0.13 0.10 0.12 0.11 -0.01 -0.01 -0.12 0.03 0.05 0.04 -0.01 0.01 -0.07 -0.04 -0.15 -0.04 0.03 0.01 -0.08 0.00 0.02 0.02 0.02 0.02 0.19 -0.02 -0.07 0.16 -0.13 -0.08 0.03 0.00 0.01 0.07 -0.03 -0.06 -0.00 -0.06 -0.05 0.02 -0.08 -0.09 -0.16 0.07 0.11 -0.13 0.10 0.12 -0.07 -0.01 0.05 -0.15 0.05 0.04 -0.37 0.03 0.10 0.03 0.02 0.04 0.34 -0.26 -0.16 0.03 0.00 0.00 0.01 0.00 0.00 -0.01 0.02 -0.00 0.12 0.02 0.08 -0.04 -0.19 -0.05 -0.14 -0.13 -0.06 0.18 0.16 0.12 -0.06 0.07 -0.15 0.00 0.00 -0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.01 0.02 0.06 -0.02 0.05 0.05 0.02 0.00 -0.03 0.13 -0.03 -0.07 -0.13 -0.02 0.01 0.05 -0.02 -0.05 -0.10 -0.05 0.00 -0.07 -0.03 0.03 -0.11 0.00 0.04 0.00 -0.01 -0.01 0.25 -0.05 -0.06 -0.07 0.17 0.04 -0.01 0.00 0.00 -0.04 0.06 0.08 -0.03 0.05 -0.08 -0.04 0.18 0.09 0.12 -0.13 -0.09 0.03 0.01 0.09 -0.10 0.03 -0.03 -0.27 -0.03 0.10 -0.50 0.08 0.17 0.00 -0.01 -0.02 -0.11 0.30 0.11 -0.01 0.01 0.01 0.01 -0.00 -0.00 -0.01 -0.01 0.00 -0.04 -0.09 -0.01 0.06 0.18 -0.00 0.02 0.04 0.01 -0.05 -0.08 -0.06 0.07 -0.04 0.02 -0.01 0.01 0.01 0.04 -0.03 -0.04 0.00 0.02 0.02 -0.11 -0.00 0.01 -0.07 0.07 0.08 -0.09 -0.09 -0.08 0.12 -0.01 -0.02 -0.02 0.03 0.02 0.09 -0.01 -0.01 0.06 0.04 0.06 -0.09 0.05 0.03 -0.12 0.02 0.03 0.03 -0.02 -0.04 0.23 -0.02 -0.08 -0.01 -0.06 0.03 0.00 0.02 0.02 -0.26 0.01 0.03 -0.06 0.07 -0.06 -0.08 0.19 0.12 -0.17 -0.14 -0.08 -0.04 -0.09 -0.01 -0.12 0.01 0.06 -0.38 0.10 0.10 -0.55 0.06 0.15 0.07 -0.07 -0.10 -0.05 -0.08 0.03 -0.01 0.03 0.04 0.00 -0.02 0.01 -0.01 -0.10 -0.01 0.01 -0.00 0.01 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 0.02 -0.01 0.02 -0.02 -0.04 -0.00 0.04 0.03 0.01 -0.02 -0.02 -0.00 -0.24 0.16 0.00 -0.08 -0.00 -0.01 -0.04 0.02 -0.00 -0.06 0.03 -0.00 0.01 -0.03 0.06 0.21 0.09 -0.00 -0.00 -0.00 -0.04 0.03 -0.12 0.01 0.24 -0.05 -0.02 0.03 0.02 0.01 0.15 -0.06 -0.00 0.00 0.00 0.01 -0.00 -0.00 0.01 -0.21 0.17 0.12 -0.10 -0.34 -0.08 0.25 0.11 0.22 0.24 0.05 -0.28 -0.03 -0.26 0.03 0.30 0.05 -0.05 0.03 -0.12 -0.02 0.19 -0.08 -0.07 0.08 0.08 -0.00 0.01 0.01 0.02 -0.02 0.00 -0.00 0.00 -0.01 -0.00 -0.01 -0.00 -0.00 0.02 -0.01 -0.02 -0.03 -0.00 -0.00 -0.00 0.00 0.00 0.01 0.01 -0.00 0.01 0.03 -0.09 0.17 0.23 0.03 -0.09 -0.14 -0.11 0.09 0.11 0.03 -0.04 -0.02 0.09 0.00 0.03 0.02 0.01 0.02 0.01 -0.02 0.02 -0.02 -0.01 0.01 0.00 0.04 0.05 -0.00 -0.00 -0.01 -0.00 -0.02 -0.04 0.02 0.04 -0.01 0.06 -0.14 -0.17 -0.02 0.03 -0.01 0.01 0.00 -0.02 -0.04 -0.02 -0.03 0.06 -0.05 -0.03 0.18 -0.01 0.03 0.19 -0.00 0.02 0.02 0.04 0.03 -0.01 0.01 -0.01 0.01 0.04 0.05 0.04 -0.02 -0.05 0.05 0.00 -0.04 0.26 -0.45 -0.63 0.02 -0.00 -0.02 0.01 -0.08 -0.10 0.00 -0.01 0.02 0.00 -0.00 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.03 -0.06 -0.07 -0.08 0.12 0.18 -0.08 0.13 0.18 -0.01 -0.02 0.03 -0.03 -0.02 -0.03 -0.01 -0.01 -0.00 -0.02 0.01 -0.03 0.01 0.05 -0.03 -0.02 -0.03 -0.07 -0.00 0.00 0.00 0.01 0.06 0.04 -0.01 -0.02 0.01 0.05 -0.05 -0.07 0.01 -0.00 0.01 -0.00 -0.00 0.01 0.12 -0.14 -0.18 0.00 -0.01 0.03 -0.03 -0.02 -0.06 -0.09 0.03 -0.01 0.03 0.03 0.00 -0.05 -0.01 -0.05 -0.02 -0.01 -0.08 -0.00 0.06 0.04 -0.00 0.02 0.04 0.15 -0.15 -0.20 -0.01 0.00 0.01 0.34 -0.44 -0.60 0.02 -0.04 0.07 0.00 -0.02 0.02 0.01 0.00 -0.00 -0.00 -0.01 -0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.02 -0.00 -0.02 0.05 0.06 0.03 -0.04 -0.08 0.01 -0.04 -0.05 0.01 -0.16 0.08 0.06 -0.07 -0.01 -0.03 -0.03 -0.00 -0.03 0.02 -0.13 -0.01 0.24 -0.12 -0.11 -0.12 -0.26 -0.01 -0.00 0.00 0.09 0.27 0.15 0.01 -0.09 0.05 -0.02 0.01 -0.00 0.01 0.03 0.05 -0.00 -0.00 0.00 -0.04 0.04 0.05 0.03 -0.09 0.10 0.17 -0.09 -0.25 0.06 0.16 0.07 0.11 0.18 0.03 -0.23 -0.02 -0.21 -0.14 0.00 -0.33 0.11 0.28 0.14 0.07 0.07 0.13 -0.04 -0.00 -0.03 0.00 0.00 0.01 -0.10 0.12 0.18 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 -0.02 -0.01 0.05 0.04 0.01 0.02 0.00 -0.01 -0.01 -0.01 -0.02 -0.04 -0.04 -0.07 -0.05 0.01 0.01 0.04 -0.00 0.01 0.03 0.01 0.02 -0.00 0.00 0.03 -0.15 -0.02 -0.01 -0.02 0.02 -0.00 0.33 -0.05 -0.10 -0.23 0.03 0.07 -0.12 0.02 0.04 -0.03 0.01 0.02 0.08 -0.02 -0.03 0.14 -0.02 -0.04 0.02 0.02 -0.02 -0.15 0.02 0.04 -0.02 -0.01 0.07 0.05 0.01 0.02 -0.04 0.04 0.04 -0.13 -0.02 -0.16 -0.17 0.14 0.04 -0.01 -0.10 -0.04 0.08 0.01 0.07 -0.48 0.10 0.12 0.50 -0.08 -0.16 0.12 -0.02 -0.03 0.08 -0.01 -0.03 -0.05 0.03 0.10 0.04 0.02 0.02 0.00 0.00 -0.00 0.00 0.00 -0.00 0.04 0.01 -0.08 0.06 0.03 0.01 0.08 -0.01 -0.02 -0.01 -0.03 -0.04 -0.15 0.01 -0.01 0.17 -0.03 -0.05 -0.11 0.05 -0.02 -0.11 -0.03 -0.05 0.04 0.01 -0.01 0.36 0.09 0.18 -0.08 -0.03 -0.06 0.07 -0.01 -0.02 -0.04 -0.00 0.01 -0.01 0.01 0.01 -0.12 0.03 0.06 0.01 -0.02 -0.01 0.03 0.00 -0.01 -0.07 -0.05 0.02 -0.03 0.00 0.01 -0.05 -0.02 0.18 -0.12 -0.03 -0.07 -0.14 0.07 0.04 0.37 0.09 0.07 0.37 0.13 0.19 -0.16 -0.11 -0.07 -0.08 -0.02 0.06 -0.12 0.02 0.05 0.08 -0.03 -0.03 -0.02 0.00 0.00 -0.28 0.06 0.06 -0.09 0.06 0.24 -0.07 -0.09 -0.08 -0.00 0.00 -0.00 -0.00 0.01 -0.00 0.06 0.00 -0.09 0.10 0.07 0.03 0.07 -0.00 -0.03 -0.01 -0.03 -0.05 -0.15 -0.05 -0.16 -0.08 0.04 0.05 0.04 -0.03 -0.00 0.04 0.01 0.01 0.05 0.01 0.05 -0.10 -0.08 -0.14 0.07 0.04 0.06 -0.13 0.03 0.04 0.08 -0.02 -0.02 0.01 0.01 -0.02 -0.13 0.02 0.07 -0.02 -0.02 0.01 -0.07 0.02 0.00 0.02 0.02 -0.01 0.06 -0.03 -0.01 -0.09 -0.02 0.30 0.04 0.01 0.03 0.29 -0.03 0.01 -0.09 -0.08 -0.01 -0.08 -0.16 -0.17 0.30 0.05 0.02 0.10 0.03 -0.02 0.31 -0.05 -0.10 -0.16 0.00 0.06 0.10 0.02 -0.03 0.13 -0.06 -0.07 -0.21 0.15 0.42 0.01 0.04 0.04 0.01 -0.04 0.06 -0.01 -0.07 0.01 -0.01 0.04 -0.07 -0.02 -0.03 -0.00 0.00 0.00 -0.01 0.00 -0.00 -0.01 0.02 -0.00 0.04 -0.00 -0.01 -0.02 -0.00 -0.01 0.01 0.01 0.00 0.01 0.00 0.10 -0.08 -0.05 0.10 0.02 0.07 0.05 -0.01 -0.05 -0.15 -0.06 -0.07 0.06 -0.28 0.04 -0.08 0.12 0.01 -0.01 0.03 -0.06 0.07 -0.23 0.08 -0.11 0.30 0.01 -0.01 0.01 0.03 0.32 -0.03 -0.03 -0.00 0.08 0.00 0.00 0.00 0.01 0.11 -0.08 -0.15 0.12 0.27 -0.04 -0.14 -0.06 -0.07 -0.11 -0.03 0.24 0.04 0.16 -0.01 0.17 -0.01 -0.06 -0.17 -0.10 -0.05 -0.36 0.19 0.02 0.01 0.05 -0.07 0.06 0.11 -0.00 0.01 -0.01 0.00 -0.01 0.01 -0.00 -0.02 0.00 0.03 -0.20 0.31 0.14 0.16 0.04 0.01 -0.00 0.02 -0.01 -0.00 0.02 -0.21 -0.05 -0.20 0.02 0.01 0.01 -0.01 -0.00 -0.01 -0.01 -0.00 -0.01 0.03 0.05 0.02 0.08 -0.00 -0.03 -0.08 0.10 0.09 -0.01 -0.03 -0.01 -0.01 0.01 -0.08 -0.02 -0.01 0.03 -0.12 0.08 -0.13 -0.02 0.00 -0.06 -0.02 -0.02 0.09 -0.01 -0.01 0.01 0.03 0.07 -0.01 0.10 0.01 -0.26 -0.02 -0.00 -0.01 0.16 0.06 0.01 0.07 -0.00 0.06 0.11 -0.09 -0.06 0.13 -0.07 -0.01 0.04 0.09 0.14 0.21 0.00 -0.06 -0.04 -0.06 -0.02 0.24 -0.11 -0.02 -0.02 -0.02 -0.02 0.30 -0.22 -0.41 -0.02 -0.01 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.01 -0.01 -0.01 -0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 0.00 0.02 0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.01 0.01 0.03 -0.01 -0.02 -0.02 0.08 -0.01 -0.03 -0.01 0.00 -0.00 -0.08 0.01 0.02 0.01 0.00 0.01 0.01 0.00 0.00 -0.11 0.02 0.03 -0.00 -0.00 -0.01 0.06 -0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.06 0.02 0.01 -0.01 0.01 -0.06 -0.02 0.07 0.05 -0.05 -0.04 -0.02 -0.00 -0.01 0.04 0.55 -0.11 -0.13 -0.02 -0.00 0.01 0.75 -0.09 -0.21 -0.01 0.02 0.01 -0.01 0.00 0.01 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 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 0.04 -0.00 -0.00 0.01 -0.02 0.03 0.04 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 0.00 0.00 0.00 0.00 0.00 -0.00 0.07 -0.10 -0.14 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 -0.01 -0.01 0.01 -0.01 -0.01 0.01 -0.00 0.00 0.01 -0.01 -0.01 0.01 0.01 0.01 0.00 0.00 -0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.40 0.53 0.71 -0.00 0.00 0.00 -0.06 0.08 0.10 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 0.06 -0.01 -0.02 0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.17 0.02 0.05 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.06 -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 -0.06 0.01 0.01 0.93 -0.12 -0.28 0.04 -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 -0.00 -0.00 -0.00 0.00 -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 0.02 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 0.00 -0.00 0.00 -0.01 0.01 0.02 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.07 -0.10 -0.13 -0.01 0.00 0.00 -0.00 -0.00 -0.01 0.00 0.01 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 0.00 -0.00 0.00 0.06 -0.08 -0.11 0.00 -0.00 -0.00 -0.39 0.53 0.71 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.02 0.01 -0.02 0.01 0.04 -0.03 -0.05 -0.06 0.01 0.05 -0.02 0.04 0.05 -0.03 0.00 -0.02 0.17 -0.02 -0.08 -0.09 0.04 0.04 -0.02 -0.01 -0.01 0.00 0.00 -0.01 0.00 -0.00 -0.00 -0.01 -0.01 0.00 0.00 0.01 -0.01 0.01 -0.01 0.03 0.01 0.02 0.00 -0.00 0.00 0.00 0.00 0.01 -0.04 -0.03 -0.00 0.35 -0.11 -0.06 -0.04 0.18 0.52 -0.10 -0.34 -0.19 0.10 0.26 0.10 -0.33 -0.09 -0.32 -0.02 0.01 -0.00 0.02 0.01 0.00 0.06 0.01 -0.02 0.01 0.01 -0.02 -0.00 0.01 0.01 -0.11 0.04 -0.06 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.01 0.01 0.02 0.12 -0.07 -0.15 0.05 -0.12 0.26 -0.15 0.25 -0.04 0.01 0.01 0.00 -0.07 -0.01 0.04 0.05 -0.02 -0.02 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 0.14 0.18 -0.05 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.23 -0.21 0.02 -0.20 0.04 0.04 0.12 -0.09 -0.26 -0.04 0.18 0.07 -0.06 -0.16 -0.06 0.19 0.05 0.19 0.00 -0.00 -0.00 -0.01 -0.01 -0.00 -0.01 -0.01 0.01 -0.21 0.23 -0.30 0.00 -0.00 -0.01 -0.36 -0.10 -0.11 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 0.05 -0.05 -0.01 0.05 0.01 -0.11 0.03 -0.02 -0.00 0.02 0.01 0.20 -0.13 -0.20 0.05 -0.01 0.01 -0.00 0.04 -0.03 -0.02 -0.01 -0.00 -0.11 0.04 0.00 0.09 -0.06 -0.02 -0.25 0.20 0.29 -0.00 0.01 0.00 -0.01 -0.00 0.00 0.05 -0.01 -0.00 0.13 -0.24 -0.02 0.01 -0.01 -0.01 -0.05 -0.01 0.03 -0.00 -0.02 0.02 0.00 -0.00 -0.00 0.08 -0.02 0.09 -0.03 -0.00 -0.02 -0.02 0.13 0.02 0.14 -0.07 -0.14 0.21 0.02 0.00 -0.15 0.18 0.25 -0.10 0.15 0.10 -0.32 0.05 0.10 -0.05 0.00 -0.00 0.32 -0.08 -0.09 -0.05 -0.02 -0.01 -0.09 0.14 0.19 0.01 -0.04 0.03 -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 0.00 -0.00 -0.00 0.00 0.00 0.02 -0.01 -0.02 0.00 -0.00 0.00 0.00 0.01 -0.01 -0.00 -0.00 0.00 0.01 0.00 -0.01 -0.00 -0.00 0.02 -0.04 0.01 0.03 0.02 -0.00 -0.01 0.01 0.00 -0.02 -0.11 0.01 0.04 0.01 -0.03 -0.00 -0.01 0.00 0.01 0.10 -0.00 -0.03 0.00 -0.00 0.00 -0.00 0.01 0.01 0.01 -0.00 0.01 -0.00 -0.00 -0.00 0.02 0.04 -0.00 -0.01 0.00 -0.03 0.01 0.03 0.03 -0.02 0.02 0.03 -0.04 0.01 0.02 0.75 -0.19 -0.15 0.07 -0.04 -0.00 -0.54 0.09 0.16 -0.00 -0.00 -0.00 -0.01 0.01 0.02 0.00 -0.01 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.02 -0.10 0.08 -0.10 -0.25 -0.06 -0.03 0.01 -0.03 -0.00 -0.08 -0.07 0.07 -0.15 -0.09 0.02 0.00 0.01 0.00 0.02 -0.02 -0.01 -0.01 -0.00 -0.03 0.02 0.03 0.03 -0.01 -0.03 -0.11 0.07 0.10 0.01 0.01 0.00 0.00 -0.00 0.01 -0.01 -0.00 -0.01 0.30 0.76 -0.11 -0.00 -0.01 -0.01 0.01 -0.00 0.01 0.00 -0.02 0.02 0.00 0.01 0.00 -0.03 0.04 0.23 -0.01 0.00 -0.01 0.07 0.04 0.03 0.03 -0.01 0.00 0.06 -0.04 -0.04 -0.01 0.01 0.06 -0.14 0.07 0.07 0.02 -0.02 -0.01 -0.00 -0.01 -0.01 -0.02 0.01 0.02 -0.00 -0.02 0.02 -0.01 -0.19 0.09 0.01 -0.02 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 0.01 -0.00 0.00 0.00 0.00 0.00 -0.01 0.03 -0.00 0.01 -0.06 0.06 0.05 0.28 -0.18 -0.01 -0.06 0.04 0.05 0.06 -0.05 -0.07 -0.04 0.02 -0.01 -0.12 0.01 -0.00 0.06 -0.02 0.01 -0.00 0.04 0.01 -0.01 0.01 -0.03 0.00 -0.00 -0.01 -0.02 -0.04 0.01 -0.04 0.06 0.05 -0.12 0.10 -0.00 0.01 -0.01 -0.02 -0.00 -0.01 -0.07 -0.01 -0.03 0.26 0.19 -0.03 -0.30 -0.00 -0.16 0.07 0.10 0.07 0.13 0.27 0.10 -0.24 -0.12 -0.38 -0.08 0.02 0.03 -0.03 0.02 -0.06 0.03 -0.09 0.03 0.15 -0.14 0.20 -0.00 -0.01 -0.02 0.14 -0.24 0.25 -0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.01 0.00 0.00 0.00 0.01 0.03 -0.00 -0.02 0.02 -0.01 -0.02 -0.12 0.08 0.01 0.03 -0.01 -0.01 0.13 0.06 0.06 -0.11 -0.03 -0.05 -0.14 0.00 0.03 0.16 -0.02 0.03 -0.03 0.13 -0.03 -0.03 -0.05 0.01 0.00 0.02 -0.05 -0.07 -0.13 0.04 -0.07 0.15 -0.04 0.10 -0.09 0.00 0.06 -0.02 -0.01 0.00 -0.02 0.04 -0.00 0.03 0.06 0.37 0.13 0.11 -0.12 -0.26 0.14 0.12 0.05 0.10 0.27 0.09 -0.26 -0.14 -0.38 0.02 0.00 -0.09 -0.05 0.02 -0.20 0.02 -0.05 0.17 -0.15 0.12 -0.17 -0.01 -0.01 -0.02 -0.04 0.09 -0.11 0.00 -0.00 0.01 0.00 0.01 0.00 0.00 -0.01 0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 0.01 0.00 -0.01 -0.03 -0.03 -0.01 -0.00 -0.05 0.04 0.02 0.02 0.00 0.11 0.02 -0.14 -0.03 -0.05 0.14 -0.03 -0.05 0.05 -0.06 -0.02 -0.05 -0.03 0.05 -0.16 0.08 0.04 0.16 -0.03 0.02 -0.05 0.03 0.02 0.09 -0.03 -0.02 -0.06 -0.03 0.10 -0.09 -0.02 -0.10 -0.01 -0.01 -0.01 0.02 0.04 -0.01 0.03 0.20 0.33 -0.05 -0.17 -0.02 -0.25 0.11 0.30 0.25 0.03 0.22 0.12 -0.15 -0.06 -0.25 -0.08 -0.01 0.25 0.02 -0.08 0.16 -0.04 -0.24 -0.18 -0.13 0.11 -0.18 0.00 -0.02 0.02 -0.01 0.04 -0.04 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 0.01 -0.02 -0.02 -0.18 0.03 -0.08 -0.11 -0.23 -0.02 -0.05 0.03 0.04 -0.02 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.09 -0.03 -0.04 -0.03 0.00 0.06 0.02 -0.02 -0.05 -0.02 0.01 0.01 0.02 -0.02 0.05 -0.00 -0.01 -0.04 -0.07 -0.03 0.02 -0.00 -0.00 -0.02 0.00 -0.00 0.02 -0.00 0.02 -0.02 0.00 0.03 -0.00 0.49 0.33 0.14 0.01 -0.00 0.01 0.07 -0.07 -0.05 -0.11 0.02 -0.04 -0.03 0.09 0.09 -0.07 -0.04 -0.03 -0.05 -0.00 0.02 -0.06 0.03 -0.04 -0.02 0.05 -0.05 0.02 0.04 0.04 -0.01 0.02 -0.03 0.54 0.34 0.15 0.01 -0.00 0.01 -0.00 0.01 -0.02 -0.00 -0.01 0.00 0.00 -0.00 0.01 0.01 0.01 0.01 0.01 0.00 0.00 0.02 0.05 0.00 0.01 -0.04 -0.02 -0.02 -0.03 -0.00 0.01 -0.01 0.01 0.01 0.01 0.00 0.24 -0.13 -0.15 -0.09 0.04 0.19 -0.07 0.09 0.01 -0.05 0.00 0.05 0.06 -0.06 0.18 -0.03 -0.05 -0.14 -0.01 -0.00 -0.05 -0.01 0.01 -0.07 0.02 0.02 0.05 -0.02 0.06 -0.05 0.01 0.10 -0.00 -0.06 -0.08 0.01 0.02 -0.01 0.01 0.18 -0.32 -0.21 -0.25 0.07 -0.05 -0.04 0.24 0.26 -0.26 -0.17 -0.04 -0.08 0.11 0.23 -0.10 0.05 -0.19 -0.04 0.18 -0.15 0.06 0.19 0.14 -0.05 0.06 -0.09 -0.07 -0.08 0.01 0.01 0.01 0.00 0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.01 0.02 -0.04 -0.01 -0.03 -0.03 0.16 -0.06 0.09 -0.05 -0.16 0.00 0.05 -0.06 -0.08 -0.01 -0.00 0.02 0.00 0.01 -0.01 0.00 0.00 -0.00 0.17 0.03 0.09 -0.00 -0.02 -0.01 -0.16 0.06 -0.04 -0.02 0.02 0.03 -0.01 0.02 -0.07 0.01 -0.00 0.01 0.04 -0.01 0.25 -0.00 -0.03 0.00 -0.01 0.01 -0.02 -0.00 0.01 -0.01 0.00 -0.00 0.02 -0.17 0.34 -0.22 0.00 -0.01 0.01 0.22 -0.00 0.07 -0.11 -0.01 -0.01 -0.03 0.03 0.01 -0.25 -0.19 -0.10 -0.15 0.08 0.22 -0.04 -0.09 0.08 -0.01 -0.16 0.08 0.00 0.03 -0.02 -0.00 0.01 -0.01 -0.28 0.41 -0.19 0.02 -0.02 0.02 0.00 -0.01 0.01 -0.00 0.00 -0.00 -0.00 0.01 -0.02 -0.00 0.00 0.00 -0.08 0.03 -0.04 0.02 0.08 0.00 -0.04 0.00 0.03 -0.03 0.01 0.03 0.00 0.02 -0.01 0.00 0.01 -0.00 0.22 0.07 0.19 0.01 -0.04 -0.07 -0.15 -0.00 -0.17 -0.01 0.07 0.04 -0.02 0.05 -0.12 0.02 -0.00 0.01 0.07 -0.02 0.03 -0.01 -0.06 -0.01 -0.01 0.01 -0.02 0.00 -0.00 0.00 0.01 -0.02 0.03 0.10 -0.18 0.04 -0.00 -0.01 0.01 0.18 0.02 0.17 -0.11 -0.02 0.01 -0.12 -0.01 -0.06 -0.37 -0.29 -0.22 -0.26 0.04 0.23 -0.07 -0.18 0.15 -0.01 -0.32 0.13 0.02 0.05 -0.00 0.06 -0.01 0.05 0.13 -0.24 0.00 0.03 -0.05 0.05 -0.00 0.01 -0.01 -0.00 -0.03 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.01 -0.01 0.01 0.00 0.00 -0.00 0.00 0.00 0.00 -0.02 0.05 -0.00 0.01 -0.02 -0.00 0.01 -0.03 0.01 0.01 -0.01 0.02 0.00 -0.07 0.05 -0.02 -0.09 -0.05 -0.01 0.00 -0.01 0.03 -0.02 0.12 -0.04 0.03 -0.14 -0.01 0.01 -0.01 0.04 0.29 0.02 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.05 -0.00 -0.04 -0.01 -0.04 0.09 0.01 0.00 0.00 0.09 0.05 0.02 -0.04 -0.12 -0.09 -0.39 0.14 0.06 -0.51 0.43 -0.10 -0.25 -0.32 -0.03 0.02 -0.03 0.00 0.00 0.00 0.01 -0.01 0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.04 -0.00 -0.02 -0.01 -0.01 0.01 -0.05 0.10 -0.10 -0.01 -0.00 -0.00 0.03 0.01 0.01 0.00 0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.00 0.07 0.10 -0.04 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.06 -0.17 0.10 -0.02 -0.00 -0.00 0.06 0.01 0.02 0.05 -0.01 0.00 0.01 0.01 0.01 0.01 -0.00 -0.01 0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 0.01 0.00 0.62 0.05 0.31 -0.01 0.01 0.00 0.18 -0.45 0.43 0.00 -0.01 0.01 -0.00 0.00 -0.00 0.00 -0.01 0.02 0.00 0.01 0.01 0.02 -0.01 0.00 -0.00 -0.01 -0.00 0.07 0.00 0.02 -0.02 -0.04 0.02 0.00 0.02 -0.01 0.01 0.00 0.01 -0.03 0.00 0.01 0.01 -0.00 0.00 0.00 -0.02 0.01 0.03 0.03 0.07 -0.01 0.08 -0.07 -0.01 -0.07 -0.01 -0.09 0.00 -0.11 -0.02 -0.04 -0.06 0.01 0.06 0.00 -0.01 0.02 -0.02 0.00 -0.03 0.03 -0.03 0.04 0.03 0.01 0.00 0.00 -0.07 -0.19 -0.05 -0.11 0.02 0.02 0.19 -0.05 -0.02 -0.09 0.04 0.05 0.18 -0.06 -0.13 -0.06 -0.43 0.22 -0.02 -0.22 0.03 0.18 0.61 0.27 -0.08 0.03 -0.07 -0.01 0.06 0.05 0.03 -0.01 0.02 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 -0.02 -0.01 -0.01 -0.01 -0.02 0.01 -0.00 0.00 0.01 0.00 -0.08 0.01 -0.03 -0.06 -0.13 0.05 0.01 0.05 -0.02 0.04 0.01 0.01 -0.08 0.03 0.03 0.05 0.02 0.01 0.03 -0.00 0.00 0.02 -0.07 0.02 -0.01 -0.01 -0.01 -0.01 -0.00 -0.01 0.10 0.00 0.13 0.00 0.03 0.00 -0.00 0.02 -0.01 -0.04 0.08 -0.08 0.00 -0.02 0.01 0.03 -0.04 -0.03 0.02 -0.00 0.01 0.15 -0.21 -0.08 -0.39 0.10 0.12 0.64 -0.14 -0.05 0.15 0.03 -0.01 -0.08 0.02 0.05 0.02 0.10 -0.08 0.00 0.10 -0.04 0.03 0.12 0.04 -0.23 0.12 -0.21 0.02 -0.08 -0.06 0.09 -0.06 0.09 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.02 -0.01 -0.01 -0.01 -0.03 0.01 0.00 0.00 0.02 0.00 -0.13 0.01 -0.06 0.03 0.06 -0.04 0.00 -0.03 0.02 -0.03 -0.01 -0.01 -0.03 -0.05 -0.12 -0.03 0.00 0.05 0.08 -0.00 0.06 -0.00 0.05 -0.00 0.00 0.06 -0.02 0.01 -0.08 0.02 0.14 0.00 0.19 -0.01 -0.04 -0.03 0.01 0.05 0.01 0.02 -0.03 0.04 -0.00 -0.00 -0.01 0.04 -0.05 -0.05 -0.02 -0.00 -0.01 -0.01 0.08 -0.08 0.23 -0.05 -0.10 -0.25 0.11 0.09 0.09 0.14 0.11 -0.14 0.03 -0.03 -0.07 -0.44 0.27 -0.01 -0.17 0.05 0.14 0.44 0.20 0.16 -0.05 0.12 0.01 -0.11 -0.09 -0.08 0.06 -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 -0.01 -0.00 -0.00 0.09 0.01 0.03 -0.06 -0.02 -0.01 0.03 0.08 -0.04 -0.03 -0.08 -0.02 -0.06 0.01 0.01 0.03 0.01 0.01 0.03 0.15 0.01 0.00 0.06 -0.02 0.00 0.05 -0.01 0.01 -0.00 -0.00 -0.02 -0.06 -0.02 -0.00 -0.05 0.02 -0.00 -0.03 0.02 -0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.02 0.02 -0.01 -0.34 -0.11 -0.02 0.00 0.01 0.02 -0.03 -0.01 0.09 -0.04 -0.01 -0.06 0.03 0.07 0.01 0.08 -0.03 -0.00 -0.36 0.14 -0.07 -0.31 -0.10 -0.46 0.03 -0.28 -0.02 0.02 0.01 0.23 -0.27 0.32 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.00 -0.11 -0.05 -0.03 0.06 0.03 0.01 -0.03 -0.08 0.05 -0.03 -0.07 -0.01 0.05 0.03 0.04 0.02 0.02 0.01 0.03 0.14 0.01 0.00 0.06 -0.02 -0.00 0.05 -0.01 0.01 -0.01 -0.02 -0.01 -0.06 -0.02 -0.00 -0.05 0.02 -0.00 0.05 -0.04 -0.00 -0.01 0.01 -0.01 0.01 0.00 -0.00 0.03 -0.02 -0.03 -0.30 -0.09 0.07 0.02 0.03 0.17 -0.06 0.01 0.06 -0.04 -0.01 -0.07 0.03 0.07 0.02 0.10 -0.05 -0.00 -0.33 0.13 -0.08 -0.31 -0.10 0.46 -0.01 0.26 -0.03 0.04 0.03 -0.22 0.27 -0.32 0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 0.01 -0.02 -0.00 -0.02 -0.02 -0.01 0.01 -0.01 0.01 0.02 -0.01 0.05 0.01 -0.04 0.02 0.02 -0.00 0.01 -0.00 0.01 -0.01 0.00 -0.01 0.02 0.02 0.00 -0.02 -0.02 0.01 -0.02 -0.03 0.05 0.02 -0.00 0.07 -0.01 -0.02 -0.04 -0.01 0.05 -0.04 -0.11 0.05 0.14 -0.00 0.02 -0.02 -0.01 -0.03 -0.02 0.01 -0.00 0.01 0.01 -0.01 0.04 0.02 -0.02 -0.01 -0.01 -0.01 -0.00 -0.06 -0.27 -0.09 0.01 -0.02 -0.04 -0.01 0.04 0.03 -0.31 0.17 0.17 0.53 -0.13 -0.24 0.03 0.14 -0.11 -0.00 -0.04 0.01 -0.03 -0.08 -0.04 0.03 -0.01 0.02 0.30 -0.38 -0.23 -0.06 0.03 -0.06 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.01 0.03 -0.00 0.01 0.01 0.01 -0.01 0.02 -0.01 -0.02 0.01 -0.10 0.05 -0.01 0.06 0.03 0.01 0.05 -0.00 0.03 -0.02 0.02 -0.03 0.04 0.06 0.00 -0.03 -0.04 -0.00 0.02 -0.06 0.01 0.03 -0.03 0.10 -0.02 -0.05 -0.05 -0.01 0.05 -0.04 0.17 -0.04 -0.11 -0.00 0.05 -0.03 -0.01 -0.04 -0.03 0.01 -0.01 0.01 0.02 -0.01 0.07 -0.00 0.01 -0.00 -0.05 -0.04 0.00 -0.17 -0.25 -0.08 -0.16 -0.01 -0.03 -0.02 0.06 0.03 -0.39 0.20 0.18 0.16 -0.09 -0.17 0.02 0.12 -0.10 -0.00 0.02 -0.02 -0.01 -0.01 -0.02 -0.01 -0.00 -0.00 -0.38 0.41 0.24 -0.19 0.09 -0.17 -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 0.04 -0.02 0.03 0.12 0.03 0.03 0.13 0.02 0.06 -0.04 0.06 -0.07 -0.05 0.02 0.01 -0.07 -0.04 0.00 -0.01 0.02 -0.03 0.00 -0.01 -0.01 0.01 0.02 0.01 -0.00 -0.02 0.01 -0.05 0.01 0.01 0.00 -0.01 0.01 0.00 0.01 -0.00 0.00 -0.01 0.01 -0.01 0.00 -0.02 -0.00 -0.00 0.00 -0.13 -0.11 0.01 0.35 -0.02 -0.05 -0.24 -0.01 -0.05 0.23 0.01 0.01 0.34 -0.15 -0.16 -0.18 0.06 0.13 -0.01 0.04 -0.03 0.00 -0.07 0.04 0.02 0.06 0.02 -0.05 0.00 -0.03 0.09 -0.08 -0.04 -0.45 0.21 -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 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.01 -0.00 -0.00 0.01 -0.01 -0.02 -0.01 -0.00 -0.00 -0.01 0.01 0.01 0.04 -0.01 0.01 -0.01 -0.00 -0.02 -0.02 0.00 -0.01 -0.09 0.02 0.04 0.12 0.07 -0.01 -0.06 0.01 0.02 -0.00 -0.01 0.00 -0.04 0.02 0.01 0.03 0.01 0.01 -0.00 0.00 -0.04 -0.02 -0.12 0.00 -0.00 -0.00 0.01 0.01 -0.00 -0.02 0.06 -0.00 -0.03 -0.00 0.01 -0.05 0.05 0.02 -0.04 0.06 0.03 0.10 -0.03 -0.03 0.03 0.58 -0.39 0.02 -0.53 0.31 0.04 0.19 0.09 0.03 -0.00 0.02 -0.04 0.03 0.02 0.04 -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 0.01 -0.01 0.03 0.04 0.08 -0.05 -0.09 -0.06 -0.01 -0.07 -0.09 0.03 -0.07 0.08 -0.02 -0.04 -0.05 0.05 -0.02 0.01 -0.04 0.04 -0.03 0.12 -0.02 -0.05 -0.05 -0.01 0.04 -0.04 -0.01 -0.01 -0.02 -0.00 0.06 -0.04 -0.02 -0.05 -0.05 0.06 0.02 0.02 0.02 -0.00 0.07 -0.00 -0.00 0.00 0.06 0.08 -0.03 0.58 -0.10 -0.16 0.11 -0.08 -0.15 0.17 0.10 0.10 0.38 -0.12 -0.16 -0.18 0.04 0.09 -0.01 0.10 -0.08 0.00 -0.08 0.04 0.03 0.14 0.05 0.20 0.01 0.11 -0.00 0.04 0.02 0.22 -0.08 0.18 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.02 0.03 -0.00 0.03 0.01 -0.01 -0.01 -0.01 0.00 -0.03 -0.03 0.01 -0.04 -0.01 0.06 -0.04 -0.01 0.03 -0.02 0.00 -0.04 -0.03 0.02 -0.11 0.01 0.03 0.03 0.01 -0.04 0.03 0.04 -0.00 -0.02 0.01 -0.06 0.05 0.02 0.06 0.04 0.02 0.02 -0.00 -0.02 0.01 -0.06 0.01 -0.01 -0.00 0.00 0.02 -0.01 0.58 -0.24 -0.09 0.10 -0.04 -0.05 0.22 -0.01 0.02 -0.31 0.02 0.03 0.51 -0.07 -0.10 0.01 -0.13 0.09 -0.01 0.18 -0.09 -0.03 -0.14 -0.06 0.06 0.02 0.02 -0.10 0.09 0.05 0.04 -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 -0.01 0.01 0.01 -0.10 -0.06 -0.02 0.03 0.05 -0.02 0.12 0.10 -0.01 -0.05 0.01 -0.02 0.03 0.02 0.04 -0.03 0.01 -0.03 0.01 -0.01 0.04 -0.00 -0.02 -0.01 -0.00 0.02 -0.01 0.02 -0.00 -0.01 -0.00 0.03 -0.02 -0.01 -0.03 -0.02 -0.10 -0.08 0.01 0.01 -0.00 0.02 0.01 -0.01 -0.00 0.01 -0.07 0.05 0.56 0.07 -0.07 0.61 -0.09 -0.08 -0.27 0.02 0.05 0.04 -0.04 -0.06 0.20 -0.02 -0.02 0.00 0.06 -0.04 0.00 -0.09 0.05 0.02 0.08 0.04 -0.14 -0.10 -0.00 -0.05 0.06 0.03 -0.09 0.05 -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 0.02 -0.02 0.00 -0.02 0.02 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -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 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.08 -0.05 -0.04 0.00 -0.00 0.00 -0.00 -0.02 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.02 0.01 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.81 0.49 0.32 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 0.01 0.00 -0.03 -0.11 0.07 0.13 -0.01 0.07 -0.09 -0.06 -0.01 -0.02 -0.07 -0.01 0.01 0.05 -0.02 -0.02 0.01 -0.01 0.00 0.02 0.02 0.00 -0.03 0.01 0.00 0.04 -0.00 0.01 0.00 0.00 -0.00 0.05 -0.02 -0.01 -0.06 -0.01 0.15 0.12 -0.00 0.00 -0.00 0.00 0.00 -0.01 -0.01 -0.13 0.06 -0.12 0.21 0.39 0.12 0.25 -0.01 -0.02 -0.36 -0.10 -0.06 -0.05 -0.03 -0.02 0.22 -0.02 -0.04 0.01 0.01 0.02 0.01 -0.18 0.11 0.04 0.11 0.08 -0.30 0.19 -0.31 -0.02 0.05 0.03 0.09 -0.20 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 -0.01 0.01 -0.00 0.04 0.01 -0.01 -0.03 0.00 -0.02 0.01 0.00 0.00 0.05 -0.07 0.02 -0.12 0.04 0.01 -0.01 0.01 -0.01 -0.01 0.02 -0.01 -0.00 -0.06 0.02 0.01 0.05 0.01 0.00 0.00 0.00 0.01 0.06 -0.01 -0.01 -0.07 -0.00 -0.03 -0.01 -0.01 -0.01 0.00 -0.03 0.01 -0.01 -0.01 0.02 -0.01 0.02 -0.15 0.38 0.21 0.26 -0.03 -0.11 0.64 -0.28 -0.13 -0.07 -0.00 0.01 0.16 -0.02 -0.02 0.01 0.01 0.04 0.02 -0.18 0.14 0.06 0.18 0.13 0.10 -0.03 0.07 -0.03 0.05 0.03 -0.03 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 -0.02 -0.03 -0.00 0.04 0.00 0.02 -0.01 -0.00 0.00 0.06 0.07 -0.01 -0.10 0.03 0.02 -0.01 -0.02 0.01 0.00 -0.05 0.06 0.00 0.09 -0.03 -0.02 -0.08 -0.02 -0.00 -0.00 0.00 -0.01 -0.09 -0.00 0.01 0.10 -0.02 0.02 0.01 0.01 0.02 -0.01 0.08 0.00 -0.00 -0.00 -0.04 0.01 -0.03 -0.25 -0.06 -0.03 0.63 -0.11 -0.20 0.28 -0.21 -0.08 0.14 0.03 -0.01 -0.15 0.00 0.03 -0.03 0.09 -0.13 -0.03 0.23 -0.21 -0.09 -0.23 -0.19 -0.07 0.02 -0.06 -0.01 0.00 -0.00 0.02 -0.06 0.06 -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 0.00 0.01 -0.00 0.01 0.01 0.01 0.01 0.01 0.01 0.01 0.00 -0.02 -0.00 -0.01 0.00 0.00 0.00 0.00 -0.07 -0.03 0.03 0.00 -0.01 -0.07 0.01 0.00 0.01 -0.00 0.05 0.01 0.06 0.00 -0.01 -0.02 -0.03 -0.03 0.05 0.04 -0.02 -0.04 -0.03 0.00 0.03 -0.01 -0.01 -0.00 -0.01 0.02 -0.01 0.08 0.07 -0.08 -0.07 0.02 -0.01 0.02 -0.01 0.36 0.12 -0.29 0.06 0.06 -0.04 0.01 -0.01 0.38 -0.06 -0.11 0.44 -0.07 -0.09 -0.02 -0.03 -0.03 -0.02 0.04 -0.09 -0.06 -0.16 -0.12 0.05 -0.01 0.03 -0.30 0.38 0.20 -0.01 0.03 -0.03 -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 -0.00 -0.01 0.00 -0.01 -0.01 -0.03 0.01 -0.00 0.02 0.01 -0.00 -0.02 -0.00 -0.01 -0.00 0.00 -0.00 -0.04 -0.08 -0.02 0.01 0.01 -0.01 0.03 0.01 -0.02 0.01 -0.03 0.06 0.01 0.08 0.01 -0.01 -0.01 -0.04 0.08 -0.06 -0.04 -0.02 -0.04 -0.05 0.00 0.04 -0.02 -0.01 -0.00 -0.00 0.03 -0.02 0.09 -0.08 0.08 0.07 0.02 -0.01 0.02 0.26 0.56 0.18 -0.22 0.05 0.04 0.06 -0.02 -0.02 -0.28 -0.00 0.04 0.05 0.01 0.00 -0.01 0.01 -0.07 -0.02 -0.01 -0.08 -0.07 -0.19 -0.14 0.04 -0.01 0.03 0.33 -0.39 -0.21 -0.01 0.03 -0.03 0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 0.01 -0.01 0.01 0.00 0.00 -0.00 -0.01 0.00 -0.01 -0.01 -0.04 0.03 0.03 0.00 -0.01 0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.05 0.01 -0.01 0.00 0.00 0.00 -0.12 -0.01 0.00 -0.01 0.02 -0.02 -0.01 -0.02 -0.01 0.00 0.00 0.01 0.11 -0.06 -0.03 0.01 0.00 0.02 -0.00 -0.01 0.00 -0.00 0.01 -0.01 -0.01 0.01 -0.03 -0.06 0.06 0.05 0.00 0.00 -0.00 -0.22 -0.18 -0.05 0.00 0.00 -0.02 -0.08 -0.01 -0.00 0.67 0.00 -0.16 0.47 -0.09 -0.05 -0.02 -0.03 0.04 0.00 0.04 0.00 0.02 0.06 0.04 0.01 0.00 0.00 0.24 -0.26 -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 0.15 -0.11 0.15 -0.07 0.04 -0.06 -0.04 -0.04 0.01 -0.01 0.01 -0.01 -0.08 0.00 -0.09 0.01 -0.00 0.00 0.00 0.00 0.01 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.07 0.10 -0.11 0.00 0.00 0.01 0.00 -0.00 -0.00 0.06 -0.02 0.05 0.01 0.01 -0.02 0.46 -0.09 0.53 -0.22 0.46 0.08 -0.01 -0.01 0.00 -0.04 0.01 -0.00 0.00 0.02 -0.02 -0.00 0.02 -0.01 0.00 0.01 -0.00 0.23 0.08 0.06 -0.00 0.00 0.00 -0.07 0.14 -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 -0.06 0.03 -0.07 0.05 -0.01 0.04 0.03 0.01 0.01 0.01 -0.01 -0.00 -0.02 -0.04 -0.04 -0.01 0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 0.01 -0.01 0.01 -0.00 0.00 -0.00 0.01 -0.01 0.00 -0.00 0.00 0.01 -0.04 0.03 0.00 -0.01 0.01 -0.00 0.00 0.00 -0.05 0.02 -0.05 -0.05 0.04 0.02 0.10 -0.05 0.62 0.38 0.59 0.17 0.03 -0.06 -0.02 0.03 -0.01 -0.07 0.01 -0.05 0.03 0.00 -0.04 0.02 -0.01 -0.02 -0.01 -0.06 -0.04 0.00 0.01 -0.01 -0.00 0.06 -0.10 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 0.00 -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 -0.02 -0.06 -0.01 0.01 -0.00 -0.01 0.01 -0.00 -0.01 0.04 0.14 0.06 -0.03 -0.02 -0.11 0.01 -0.09 0.08 -0.01 0.00 -0.00 0.01 -0.14 0.11 -0.04 -0.09 -0.09 0.00 -0.01 0.01 0.01 0.12 -0.02 0.00 -0.00 -0.00 -0.01 0.00 -0.00 0.06 0.14 0.05 -0.06 0.01 0.09 0.05 0.06 0.02 -0.09 0.10 0.04 0.03 0.00 0.10 0.02 0.51 -0.27 -0.01 0.47 -0.24 0.10 0.41 0.15 -0.01 -0.01 0.00 -0.00 0.01 0.00 0.01 -0.01 0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 -0.01 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.02 -0.05 -0.06 -0.00 -0.00 -0.01 0.00 0.00 0.01 0.00 0.01 -0.01 -0.02 0.01 -0.01 -0.00 0.01 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.01 0.00 -0.00 -0.00 -0.01 0.00 -0.01 0.02 0.02 0.00 -0.01 -0.00 0.04 0.01 0.04 0.01 0.07 0.68 0.16 0.10 0.02 0.69 -0.02 -0.06 0.04 -0.00 -0.04 0.01 -0.00 -0.02 -0.01 0.00 -0.00 0.01 -0.01 0.01 0.01 0.01 -0.01 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.11 -0.02 -0.05 -0.08 0.06 -0.08 -0.16 -0.00 -0.09 0.01 -0.00 0.00 0.00 0.01 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.27 0.01 0.14 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.17 -0.11 0.17 -0.03 0.00 0.01 0.17 -0.02 0.17 0.13 0.15 0.03 0.02 0.03 0.00 0.01 -0.00 0.03 -0.00 -0.01 0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.46 0.12 -0.33 -0.00 -0.00 -0.00 -0.25 0.35 -0.39 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.02 0.03 0.04 0.00 0.00 0.00 -0.01 0.01 0.01 -0.10 -0.02 -0.33 0.07 0.13 0.18 0.05 -0.07 0.21 -0.00 -0.00 0.00 -0.05 0.04 -0.20 -0.09 -0.16 -0.25 0.00 -0.00 0.00 0.11 0.03 0.37 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.07 -0.34 -0.08 -0.01 0.00 -0.02 -0.00 -0.03 -0.01 -0.02 -0.06 -0.01 0.01 -0.00 -0.05 0.06 0.36 -0.03 -0.05 -0.20 -0.07 0.06 0.40 0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.01 0.04 -0.00 -0.01 0.00 0.00 0.01 -0.00 0.00 -0.03 -0.24 0.02 0.05 0.26 0.06 0.01 0.36 -0.13 0.00 -0.00 0.00 -0.00 -0.27 0.11 -0.05 -0.29 -0.02 -0.00 0.00 -0.00 0.00 0.13 -0.06 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.02 -0.02 -0.02 0.04 -0.00 -0.03 0.01 -0.01 -0.00 0.02 -0.00 -0.01 -0.04 0.01 -0.01 0.02 -0.43 0.35 -0.03 0.26 -0.21 0.10 0.20 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 0.01 0.01 -0.02 -0.05 -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 0.02 -0.04 -0.03 -0.17 0.00 -0.00 0.04 -0.11 0.12 -0.19 0.58 0.10 0.74 -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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -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 -0.05 -0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.02 0.05 -0.15 0.14 0.73 -0.01 0.01 -0.21 0.57 0.03 -0.05 0.14 0.02 0.13 -0.01 -0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 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 -0.07 -0.00 -0.02 0.00 -0.00 -0.02 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.10 -0.31 0.88 0.05 0.23 -0.00 -0.00 0.02 -0.04 -0.02 0.03 -0.11 0.02 0.19 -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 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.03 0.03 -0.01 0.06 -0.06 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.02 -0.04 0.12 0.05 0.26 -0.00 -0.01 0.11 -0.33 0.14 -0.20 0.65 -0.08 -0.54 0.04 -0.01 -0.02 -0.03 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 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 0.01 -0.02 0.01 0.06 -0.06 -0.00 0.03 -0.03 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.03 -0.08 0.24 -0.10 -0.52 0.00 0.01 -0.22 0.66 0.06 -0.09 0.28 -0.04 -0.24 0.02 -0.01 -0.02 -0.02 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 -0.00 0.00 0.01 -0.02 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.04 -0.07 -0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.01 -0.00 0.00 -0.00 0.01 0.00 -0.00 0.01 -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 -0.02 -0.52 0.85 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 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 -0.07 0.00 0.00 -0.00 -0.00 -0.00 -0.00 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 0.01 0.01 -0.02 0.05 -0.00 -0.01 0.00 0.27 0.46 0.76 0.01 0.01 0.02 -0.07 0.17 -0.31 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 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 -0.03 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.04 -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 0.01 -0.00 -0.00 0.00 0.11 0.18 0.29 0.01 0.02 0.03 0.17 -0.45 0.79 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 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 -0.07 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 -0.01 -0.02 -0.03 0.31 0.49 0.81 -0.01 0.01 -0.02 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.07 -0.06 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.07 0.16 -0.08 0.00 0.00 -0.00 0.75 0.63 -0.05 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.03 -0.07 0.04 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.01 -0.00 -0.00 0.00 -0.00 0.00 0.01 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 0.36 0.81 -0.40 0.00 0.00 -0.00 -0.14 -0.12 0.01 17 17 9 9 9 9 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 17 17 9 9 9 9 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 34.96885 34.96885 18.99840 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 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 371.02153 0.9999 -0.01358 -0.00379 0.01359 0.9999 0.00317 0.00374 -0.00322 0.99999 asymmetric 1 0.01243 0.00737 0.00554 0.25893 0.15364 0.11542 619809.7 26.41 38.59 42.60 60.96 66.90 98.12 106.15 144.21 175.37 199.87 218.69 245.90 291.05 293.17 330.21 342.32 411.97 463.59 496.13 537.60 550.20 561.36 589.85 621.14 648.33 726.74 764.39 777.39 815.18 830.50 857.80 922.12 954.72 994.93 1000.81 1057.91 1076.34 1098.95 1168.97 1185.32 1211.16 1262.49 1267.05 1301.41 1340.27 1363.51 1383.78 1418.81 1454.35 1472.80 1485.78 1517.78 1522.92 1534.42 1571.14 1594.89 1610.70 1642.54 1684.74 1697.19 1721.00 1761.70 1764.86 1819.46 1839.17 1843.27 1872.53 1879.32 1903.60 1930.06 1967.29 1989.37 2012.31 2029.05 2038.94 2052.89 2080.97 2118.76 2140.24 2167.31 2178.44 2202.47 2299.75 2338.91 4418.00 4430.15 4453.31 4499.99 4511.86 4515.18 4585.67 4614.86 4625.40 4672.47 4682.90 0.236073 0.256340 0.257284 0.183016 -2061.445272 -2061.425006 -2061.424061 -2061.498329 160.856 74.271 156.310 0.000 0.000 0.000 0.889 2.981 43.626 0.889 2.981 35.503 159.078 68.309 77.182 1 0.593 1.986 6.805 2 0.593 1.984 6.052 3 0.593 1.984 5.856 4 0.595 1.980 5.145 5 0.595 1.979 4.961 6 0.598 1.969 4.205 7 0.599 1.966 4.050 8 0.604 1.949 3.450 9 0.609 1.931 3.070 10 0.615 1.914 2.819 11 0.619 1.900 2.647 12 0.626 1.878 2.425 13 0.639 1.837 2.112 14 0.639 1.835 2.099 15 0.652 1.796 1.883 16 0.656 1.783 1.818 17 0.684 1.699 1.496 18 0.707 1.631 1.299 19 0.723 1.586 1.190 20 0.745 1.526 1.065 21 0.752 1.508 1.030 22 0.758 1.491 1.000 23 0.774 1.449 0.927 24 0.793 1.401 0.853 25 0.809 1.360 0.794 26 0.860 1.239 0.645 27 0.886 1.181 0.584 28 0.895 1.161 0.565 29 0.922 1.104 0.511 30 0.934 1.081 0.491 31 0.954 1.040 0.456 0.658673e-84 -84.181330 -193.834676 0.253889e+25 24.404644 56.193769 0.183078e-99 -99.737364 -229.653768 1 0.112854e+02 1.052515 2.423506 2 0.772143e+01 0.887698 2.044000 3 0.699350e+01 0.844695 1.944981 4 0.488237e+01 0.688631 1.585631 5 0.444723e+01 0.648089 1.492280 6 0.302496e+01 0.480720 1.106898 7 0.279402e+01 0.446229 1.027480 8 0.204752e+01 0.311229 0.716631 9 0.167586e+01 0.224237 0.516325 10 0.146415e+01 0.165586 0.381276 11 0.133328e+01 0.124922 0.287644 12 0.117879e+01 0.071436 0.164488 13 0.984818e+00 -0.006644 -0.015299 14 0.977155e+00 -0.010037 -0.023110 15 0.858353e+00 -0.066334 -0.152740 16 0.824917e+00 -0.083590 -0.192473 17 0.669199e+00 -0.174445 -0.401674 18 0.582638e+00 -0.234601 -0.540189 19 0.536836e+00 -0.270159 -0.622063 20 0.486026e+00 -0.313341 -0.721494 21 0.472013e+00 -0.326046 -0.750749 22 0.460086e+00 -0.337161 -0.776342 23 0.431564e+00 -0.364954 -0.840338 24 0.403054e+00 -0.394637 -0.908685 25 0.380376e+00 -0.419786 -0.966594 26 0.323904e+00 -0.489584 -1.127308 27 0.300666e+00 -0.521916 -1.201756 28 0.293143e+00 -0.532921 -1.227095 29 0.272555e+00 -0.564545 -1.299914 30 0.264724e+00 -0.577206 -1.329067 31 0.251429e+00 -0.599585 -1.380596 0.705683e+09 8.848610 20.374677 1 0.117964e+02 1.071751 2.467797 2 0.823761e+01 0.915801 2.108710 3 0.751135e+01 0.875718 2.016416 4 0.540791e+01 0.733029 1.687862 5 0.497524e+01 0.696814 1.604475 6 0.356601e+01 0.552182 1.271446 7 0.333840e+01 0.523539 1.205492 8 0.260769e+01 0.416256 0.958464 9 0.224886e+01 0.351962 0.810422 10 0.204717e+01 0.311154 0.716459 11 0.192395e+01 0.284194 0.654382 12 0.178045e+01 0.250529 0.576865 13 0.160448e+01 0.205333 0.472797 14 0.159765e+01 0.203481 0.468533 15 0.149336e+01 0.174165 0.401031 16 0.146462e+01 0.165724 0.381594 17 0.133536e+01 0.125599 0.289201 18 0.126777e+01 0.103040 0.237258 19 0.123362e+01 0.091180 0.209950 20 0.119730e+01 0.078201 0.180065 21 0.118760e+01 0.074671 0.171936 22 0.117947e+01 0.071687 0.165065 23 0.116049e+01 0.064642 0.148843 24 0.114222e+01 0.057752 0.132978 25 0.112824e+01 0.052402 0.120659 26 0.109575e+01 0.039710 0.091436 27 0.108344e+01 0.034804 0.080139 28 0.107960e+01 0.033262 0.076588 29 0.106946e+01 0.029165 0.067155 30 0.106576e+01 0.027657 0.063684 31 0.105966e+01 0.025165 0.057946 0.100000e+01 0.000000 0.000000 0.280901e+09 8.448553 19.453511 0.128080e+08 7.107481 16.365581 octanol ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -2061.6813452 4.946E-10 1.506E-4 0.2360731 0.2563396 -2061.4250056 -2061.4240614 -2061.4983294 -14.5273382,4.9727212,9.5546171,-14.8106237,-6.9681416,-4.3787178 C01 [X(C13H11Cl2F4N3O1)] 1.4297982 -1.9181302 0.1421364 -0.1194966 0.0004636 -0.1179877 0.0068806 -0.2121095 -0.2449911 -0.1014822 -0.2705589 -0.9591285 -0.2975331 0.4103427 0.1295227 0.3901567 -0.859893 -0.2720702 0.1067957 -0.2441447 -0.2234928 -0.5197909 -0.0507873 0.0247569 -0.0797711 -0.5258078 -0.1751451 -0.0782302 -0.3619822 -1.0695117 -1.0960016 0.2631518 0.047855 0.522017 -0.7128333 -0.0086435 -0.0980648 0.0198761 -0.384819 -1.0458366 -0.2650565 -0.1357234 -0.4168991 -0.5420961 -0.0542785 -0.2497371 -0.071623 -0.3921972 -0.7517556 0.3113231 -0.0268646 0.4046874 -0.7969595 0.0594105 0.048336 -0.0063194 -0.3217196 -1.6094923 -0.5920675 0.0017554 -0.7740572 -1.1204265 0.0471164 0.0493018 0.1033367 -0.6218692 -0.7536312 -0.2452394 -0.2825298 -0.0402235 -0.1283838 0.0907152 -0.2377313 0.0367307 -0.153046 -0.0955001 0.026187 0.0278376 -0.2081651 -0.478436 -0.2329527 -0.2042417 -0.2320294 -0.5689628 -0.9210489 -0.1005964 -0.0786691 0.0618107 -0.4898621 -0.1312196 -0.0258944 -0.1484127 -0.5619359 0.0302107 -0.1001466 -0.0693715 -0.044432 0.1753317 0.0477421 -0.14633 0.1678181 0.0801781 0.6810042 0.331223 0.1396387 0.1513665 0.3262543 -0.0617496 0.1875741 -0.0688148 0.3075749 0.7607377 0.2809586 -0.1526496 0.3857739 0.6871948 -0.153543 -0.2046674 -0.227303 0.4528102 -0.0637557 -0.0947035 -0.0712149 -0.0843003 0.0787975 -0.0539515 -0.0901449 -0.0072917 -0.3578051 0.0534769 -0.0502474 0.1818238 -0.0198951 0.2063416 0.3971412 0.2123435 0.3325264 1.3167568 -0.0614205 -0.0556402 0.024375 -0.0376135 -0.0227819 0.0753732 0.0226306 0.0126711 0.0456293 2.450722 0.1208345 0.0128185 -0.0411367 1.5809142 0.2434003 0.4377307 0.5455952 1.6031764 -0.1366625 0.102139 0.0502104 0.0924746 -0.3529244 -0.2304811 0.0416804 -0.210467 -0.3653876 -0.1886085 0.1190686 0.0271196 0.1193058 -0.3274458 -0.0080961 0.027675 -0.008374 -0.0494839 0.6956374 0.1905128 0.2999483 0.1402389 0.215356 0.1411305 0.3599605 0.2025394 0.3045194 0.3232869 -0.6243202 -0.1135079 -0.6278268 1.1576199 0.3638324 -0.129006 0.3737696 0.3226792 1.7317752 -0.06665 0.1721768 0.0292989 1.3165883 0.0066962 0.1318293 0.0286434 0.7665268 0.3032867 -0.1187228 -0.0480709 -0.0995724 0.2222671 0.3178047 -0.0590397 0.2689987 0.4109897 0.0483075 -0.0165503 -0.0184311 0.0024423 0.0334001 0.0006576 0.0111398 -0.0500194 -0.0504829 -0.0051021 -0.0245885 -0.020616 0.0887956 -0.1077409 -0.0330439 0.0133888 -0.0441287 0.1009422 0.0133583 -0.0494696 0.0287477 -0.0499284 0.0928039 -0.0269984 -0.0356035 -0.0022722 -0.0473826 0.0539573 -0.0455658 0.0075889 -0.0840666 0.0454346 -0.0462071 0.0081154 0.0334065 -0.0679835 -0.0460179 0.1135948 0.0392403 -0.0054849 -0.0928453 -0.0032863 0.0839395 -0.042883 0.0645134 0.0922956 0.0828931 -0.0744525 0.0809805 0.057466 0.0471064 -0.0695951 0.0508343 0.0414233 0.1431391 0.0510893 -0.040466 0.0487113 0.116611 0.0149987 -0.039158 0.017562 0.0958812 0.1651313 0.0286978 -0.0115922 0.0260761 0.1139931 -0.059133 -0.0150298 -0.0577724 0.0154797 0.0805702 0.0256739 0.0106307 0.0415763 0.1709844 -0.0398526 0.0251973 -0.0449033 0.1410301 0.0492599 0.0050771 0.0116655 -0.0203156 0.027892 0.0263679 0.0011697 -0.0464991 0.0023503 0.035497 0.0371212 0.0244352 0.0410954 0.1452952 -0.0438501 0.015148 -0.0485095 0.1227473 252.8870934|-30.9314409|269.21435|13.3695623|35.6925867|260.6022336 0.000030725 0.000063661 0.000339602 0.000113916 -0.000316401 -0.000131833 0.000023627 0.000199575 0.000229338 0.000036117 0.000057600 -0.000011788 -0.000349333 -0.000164170 -0.000107769 0.000148201 -0.000210982 0.000021950 0.000104567 0.000145273 -0.000089069 -0.000149981 0.000234976 -0.000034072 0.000116791 -0.000271206 -0.000041702 0.000272160 -0.000109794 0.000087748 -0.000097650 -0.000293541 -0.000057435 -0.000295269 0.000267873 0.000039116 -0.000142934 -0.000452960 -0.000098156 -0.000227678 -0.000219726 -0.000101644 -0.000074797 0.000122392 -0.000129873 0.000074836 0.000037725 0.000175509 -0.000166200 0.000192566 -0.000213418 0.000154716 -0.000136805 0.000035693 -0.000097579 0.000075335 0.000005552 -0.000210191 0.000078008 0.000161390 -0.000171322 0.000170497 -0.000049007 0.000157216 0.000089124 0.000214917 0.000472483 0.000085882 -0.000062442 0.000175201 0.000028517 -0.000188017 0.000008067 0.000010927 -0.000002329 0.000047900 0.000095204 0.000090165 0.000017066 -0.000004318 0.000013428 -0.000010956 0.000025365 0.000023761 0.000057517 0.000154746 -0.000101459 0.000022851 0.000014482 -0.000059075 0.000008334 0.000013375 -0.000015279 -0.000058196 0.000020999 0.000013699 -0.000012802 0.000003974 0.000033453 0.000022596 -0.000008170 0.000009045 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 26-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 96 C1[X(C13H11Cl2F4N3O)] 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 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/tetraconazole/octanol/CONF348 #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 tetraconazole CONF348 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 35 19 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 6.7500000 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 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 611 A 588 A 588 950 611 94 94 2345.8102899241 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0408807298 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.398796 0.000000 5.964313 6.592814 0.000000 6.364804 8.398592 2.183147 0.000000 6.935895 7.992460 2.740216 2.719553 0.000000 5.078701 6.069807 2.771341 3.546283 2.203118 0.000000 4.154019 6.591585 2.253833 2.254480 3.516697 2.760842 0.000000 3.861574 6.784130 6.316486 6.624022 8.350150 7.098150 4.868091 0.000000 4.102378 6.033286 6.823129 7.494881 8.969970 7.527027 5.621398 1.360112 0.000000 4.319537 7.674378 8.329568 8.539881 10.127601 8.675635 6.661981 2.190920 2.258076 0.000000 3.160317 6.085304 3.981423 4.294548 5.863109 4.712250 2.389256 2.488001 3.281549 4.382163 0.000000 4.120531 6.809607 5.057904 5.295260 7.194323 6.200467 3.755561 1.457876 2.462951 3.609848 1.543298 0.000000 4.322410 6.795448 2.823789 2.846296 4.753705 4.122364 1.458526 3.801520 4.655272 5.792624 1.526442 2.497382 0.000000 2.765572 4.567465 3.990278 4.957096 5.900808 4.344509 2.861223 3.032018 3.200618 4.698266 1.518336 2.543496 2.526283 0.000000 1.769609 4.012325 4.910875 5.852368 6.364061 4.469541 3.624264 3.608770 3.559025 4.689607 2.568434 3.586106 3.673589 1.397845 0.000000 4.037553 4.015684 3.722544 5.192761 5.985540 4.568143 3.440766 3.787882 3.654639 5.577756 2.526413 3.173836 3.048168 1.399615 2.381176 0.000000 5.361332 7.073791 1.374569 1.379124 2.367654 2.365365 1.335213 6.074141 6.777241 7.954108 3.608403 4.854216 2.391246 3.919275 4.696075 4.135690 0.000000 2.694011 2.721349 5.501840 6.782299 6.860857 4.808306 4.644730 4.682210 4.279653 5.552374 3.855462 4.767432 4.831217 2.447512 1.393610 2.776485 5.508278 0.000000 4.542852 2.731644 4.450460 6.208128 6.503145 4.900411 4.496632 4.819726 4.357489 6.329659 3.822344 4.455210 4.361414 2.444415 2.774715 1.388274 5.027166 2.422854 0.000000 4.000903 7.700596 7.326595 7.356754 9.117131 7.848619 5.610495 1.345571 2.209689 1.325545 3.364530 2.525733 4.657875 4.035758 4.310361 4.996262 6.886386 5.415247 5.980883 0.000000 3.990530 1.763586 5.281129 6.917956 6.909851 4.999194 4.990296 5.181070 4.619023 6.302556 4.321750 5.099509 5.086050 2.803892 2.387963 2.387615 5.632003 1.387279 1.390206 6.143086 0.000000 5.594202 7.210141 2.385825 2.367964 1.364946 1.363976 2.342785 7.152107 7.791428 8.842194 4.672277 6.083737 3.723504 4.732178 5.127610 5.033049 1.540188 5.744250 5.656233 7.858514 5.970410 0.000000 4.330366 6.659959 7.997785 8.549268 9.988310 8.443543 6.602789 2.095939 1.321978 1.361609 4.268049 3.499423 5.720461 4.214056 4.226199 4.828810 7.832673 4.858669 5.397028 2.101972 5.396511 8.747369 0.000000 2.576997 6.548252 4.589788 4.546947 6.037715 4.820899 2.587532 2.679616 3.622063 4.155257 1.090129 2.135697 2.116237 2.141868 2.656035 3.412703 3.914614 4.046242 4.583007 3.123758 4.812336 4.751526 4.327933 0.000000 4.772486 7.871153 5.388243 5.206604 7.396089 6.657196 4.002857 2.065678 3.288192 3.939038 2.171883 1.091079 2.672951 3.480270 4.498300 4.145018 5.041435 5.756562 5.474999 2.686521 6.144158 6.327599 4.134332 2.478552 0.000000 4.885165 6.648146 4.964320 5.490510 7.374098 6.467426 4.143090 2.067801 2.597635 4.218457 2.190388 1.090114 2.814447 2.794487 3.999889 2.910657 5.052755 4.983322 4.139404 3.310258 5.017812 6.382305 3.817929 3.057002 1.769469 0.000000 5.104197 6.693743 2.419254 2.939100 4.822930 4.377917 2.093404 4.183310 4.860108 6.314105 2.189105 2.795454 1.090209 2.820964 4.131485 2.812954 2.537785 5.104374 4.086578 5.229446 5.062113 4.010049 6.058376 3.050476 3.052175 2.675392 0.000000 4.898940 7.862639 3.480583 2.788637 5.118506 4.816843 2.076114 4.047882 5.117417 5.950958 2.169377 2.732342 1.091229 3.473381 4.548505 4.082252 2.839405 5.794111 5.424416 4.699779 6.137209 4.161369 6.089925 2.433157 2.449990 3.173887 1.779199 0.000000 4.909753 4.859944 3.426883 4.889986 5.984683 4.931130 3.516557 3.951256 3.948140 5.952655 2.709612 3.062375 2.847524 2.147323 3.368791 1.083764 4.034400 3.860101 2.128404 5.244747 3.364026 5.167755 5.231487 3.755508 3.902588 2.509252 2.259195 3.794731 0.000000 2.806427 2.865801 6.391436 7.588239 7.459787 5.309333 5.433831 5.384626 4.937103 5.900780 4.723480 5.638104 5.741402 3.423226 2.156038 3.857923 6.298534 1.081453 3.404712 5.926907 2.153982 6.337644 5.275858 4.727250 6.593456 5.945158 6.105786 6.655586 4.941535 0.000000 5.625065 2.878106 4.723291 6.662946 6.869910 5.458352 5.211646 5.599191 5.058974 7.158700 4.679322 5.169116 5.034050 3.422195 3.857079 2.152951 5.541944 3.403578 1.082373 6.827356 2.154983 6.198086 6.136653 5.532377 6.157503 4.660427 4.551733 6.081977 2.456138 4.299753 0.000000 4.303563 8.506289 7.438495 7.148033 9.043907 7.937201 5.574371 2.132735 3.236906 2.154706 3.572453 2.848745 4.656477 4.539056 4.855904 5.604983 6.837454 6.081178 6.700370 1.079165 6.886592 7.792223 3.160289 3.119831 2.619224 3.770079 5.350329 4.466588 5.790907 6.576023 7.572615 0.000000 5.493911 7.838436 3.332967 2.686714 2.014353 2.014465 2.628614 7.298768 8.048005 8.831719 4.883457 6.308176 4.027331 5.119199 5.378692 5.669562 2.189607 6.109209 6.368676 7.833167 6.552171 1.090231 8.893792 4.721375 6.445937 6.769258 4.547260 4.272002 5.875931 6.596480 7.021195 7.645201 0.000000 4.913017 6.589737 8.766501 9.472898 10.771598 9.121186 7.474180 3.136917 2.102407 2.154961 5.188190 4.487284 6.651157 4.904205 4.749952 5.372433 8.680060 5.108627 5.699666 3.144288 5.565742 9.539303 1.079496 5.279914 5.177074 4.679104 6.928689 7.094854 5.836774 5.397966 6.363306 4.174096 9.722422 0.000000 C13H11Cl2F4N3O 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 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2589300 0.1536432 0.1154190 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= 588 RedAO= T EigKep= 1.11D-06 NBF= 588 NBsUse= 586 1.00D-06 EigRej= 6.48D-07 NBFU= 586 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= 601 600 600 600 601 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -2061.68134519899 -2061.68134519903 -0.000000000041 -2061.68134520 2 2.055407889991e+03 -9.558133459146e+03 3.095277487355e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245965042 LenY= 4245591110 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. PT1225.500S Thu Aug 26 04:03:08 2021 GINC-DEPAZ10 PAULAPLA 26-Aug-2021 0 Wavefunction tetraconazole CONF348 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2061.6813452 RMSD=5.834e-11 Dipole=1.4297982,-1.9181302,0.1421364 Quadrupole=-14.5273383,4.9727212,9.5546171,-14.8106237,-6.9681416,-4.3787178 PG=C01 [X(C13H11Cl2F4N3O1)] 0 -1.5342933022 0.0472688424 -2.278144414 0 -2.6295138024 3.6824245221 1.5602318405 0 3.209150365 0.6324963728 1.2898068161 0 4.3531465628 -0.72109418 0.0149755767 0 4.8962974055 1.9015064975 -0.4571718106 0 2.7726374253 2.3318632609 -0.8554060442 0 2.1845917875 -0.3376220982 -0.4677236151 0 -1.8943775155 -2.9169921019 0.1703752313 0 -2.9342683438 -2.2932647695 0.7864073056 0 -3.6656403784 -3.4816908611 -0.9888798145 0 0.1288894471 -1.4897970074 -0.0738630195 0 -0.5155536775 -2.7192251475 0.6006492985 0 1.6167060527 -1.4628080856 0.2662799245 0 -0.5674897781 -0.1938944332 0.3016847498 0 -1.3236950064 0.562463938 -0.5983411721 0 -0.4833915507 0.2887370588 1.6127589402 0 3.3203876726 0.1926220251 -0.0077206494 0 -1.9591335293 1.7474450255 -0.2320245489 0 -1.1021165672 1.464129301 2.0164138669 0 -2.3506878149 -3.6138414764 -0.8863851927 0 -1.8347127282 2.1834187326 1.079077666 0 3.7307341309 1.3632429446 -0.9206501055 0 -3.9720360833 -2.6652033354 0.0568016601 0 0.0552580337 -1.6392104792 -1.1511905184 0 0.0405865264 -3.6204387245 0.3380170685 0 -0.5195963183 -2.6207652455 1.6863004525 0 1.7984098318 -1.3323719934 1.3332968161 0 2.109541415 -2.3747900956 -0.0745773324 0 0.0786881089 -0.2753974843 2.3478532262 0 -2.5357390872 2.3097933746 -0.9537109028 0 -1.0173402885 1.8114632091 3.0380319124 0 -1.703620655 -4.1877023261 -1.5318186705 0 3.8595458226 1.0393736389 -1.9536646259 0 -4.9759999617 -2.3423969743 0.2873743214 Gaussian 16 26-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 96 C1[X(C13H11Cl2F4N3O)] 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 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/tetraconazole/octanol/CONF348 #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 tetraconazole CONF348 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 35 19 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 6.7500000 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 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 611 A 588 A 588 950 611 94 94 2345.8102899241 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0408807298 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.398796 0.000000 5.964313 6.592814 0.000000 6.364804 8.398592 2.183147 0.000000 6.935895 7.992460 2.740216 2.719553 0.000000 5.078701 6.069807 2.771341 3.546283 2.203118 0.000000 4.154019 6.591585 2.253833 2.254480 3.516697 2.760842 0.000000 3.861574 6.784130 6.316486 6.624022 8.350150 7.098150 4.868091 0.000000 4.102378 6.033286 6.823129 7.494881 8.969970 7.527027 5.621398 1.360112 0.000000 4.319537 7.674378 8.329568 8.539881 10.127601 8.675635 6.661981 2.190920 2.258076 0.000000 3.160317 6.085304 3.981423 4.294548 5.863109 4.712250 2.389256 2.488001 3.281549 4.382163 0.000000 4.120531 6.809607 5.057904 5.295260 7.194323 6.200467 3.755561 1.457876 2.462951 3.609848 1.543298 0.000000 4.322410 6.795448 2.823789 2.846296 4.753705 4.122364 1.458526 3.801520 4.655272 5.792624 1.526442 2.497382 0.000000 2.765572 4.567465 3.990278 4.957096 5.900808 4.344509 2.861223 3.032018 3.200618 4.698266 1.518336 2.543496 2.526283 0.000000 1.769609 4.012325 4.910875 5.852368 6.364061 4.469541 3.624264 3.608770 3.559025 4.689607 2.568434 3.586106 3.673589 1.397845 0.000000 4.037553 4.015684 3.722544 5.192761 5.985540 4.568143 3.440766 3.787882 3.654639 5.577756 2.526413 3.173836 3.048168 1.399615 2.381176 0.000000 5.361332 7.073791 1.374569 1.379124 2.367654 2.365365 1.335213 6.074141 6.777241 7.954108 3.608403 4.854216 2.391246 3.919275 4.696075 4.135690 0.000000 2.694011 2.721349 5.501840 6.782299 6.860857 4.808306 4.644730 4.682210 4.279653 5.552374 3.855462 4.767432 4.831217 2.447512 1.393610 2.776485 5.508278 0.000000 4.542852 2.731644 4.450460 6.208128 6.503145 4.900411 4.496632 4.819726 4.357489 6.329659 3.822344 4.455210 4.361414 2.444415 2.774715 1.388274 5.027166 2.422854 0.000000 4.000903 7.700596 7.326595 7.356754 9.117131 7.848619 5.610495 1.345571 2.209689 1.325545 3.364530 2.525733 4.657875 4.035758 4.310361 4.996262 6.886386 5.415247 5.980883 0.000000 3.990530 1.763586 5.281129 6.917956 6.909851 4.999194 4.990296 5.181070 4.619023 6.302556 4.321750 5.099509 5.086050 2.803892 2.387963 2.387615 5.632003 1.387279 1.390206 6.143086 0.000000 5.594202 7.210141 2.385825 2.367964 1.364946 1.363976 2.342785 7.152107 7.791428 8.842194 4.672277 6.083737 3.723504 4.732178 5.127610 5.033049 1.540188 5.744250 5.656233 7.858514 5.970410 0.000000 4.330366 6.659959 7.997785 8.549268 9.988310 8.443543 6.602789 2.095939 1.321978 1.361609 4.268049 3.499423 5.720461 4.214056 4.226199 4.828810 7.832673 4.858669 5.397028 2.101972 5.396511 8.747369 0.000000 2.576997 6.548252 4.589788 4.546947 6.037715 4.820899 2.587532 2.679616 3.622063 4.155257 1.090129 2.135697 2.116237 2.141868 2.656035 3.412703 3.914614 4.046242 4.583007 3.123758 4.812336 4.751526 4.327933 0.000000 4.772486 7.871153 5.388243 5.206604 7.396089 6.657196 4.002857 2.065678 3.288192 3.939038 2.171883 1.091079 2.672951 3.480270 4.498300 4.145018 5.041435 5.756562 5.474999 2.686521 6.144158 6.327599 4.134332 2.478552 0.000000 4.885165 6.648146 4.964320 5.490510 7.374098 6.467426 4.143090 2.067801 2.597635 4.218457 2.190388 1.090114 2.814447 2.794487 3.999889 2.910657 5.052755 4.983322 4.139404 3.310258 5.017812 6.382305 3.817929 3.057002 1.769469 0.000000 5.104197 6.693743 2.419254 2.939100 4.822930 4.377917 2.093404 4.183310 4.860108 6.314105 2.189105 2.795454 1.090209 2.820964 4.131485 2.812954 2.537785 5.104374 4.086578 5.229446 5.062113 4.010049 6.058376 3.050476 3.052175 2.675392 0.000000 4.898940 7.862639 3.480583 2.788637 5.118506 4.816843 2.076114 4.047882 5.117417 5.950958 2.169377 2.732342 1.091229 3.473381 4.548505 4.082252 2.839405 5.794111 5.424416 4.699779 6.137209 4.161369 6.089925 2.433157 2.449990 3.173887 1.779199 0.000000 4.909753 4.859944 3.426883 4.889986 5.984683 4.931130 3.516557 3.951256 3.948140 5.952655 2.709612 3.062375 2.847524 2.147323 3.368791 1.083764 4.034400 3.860101 2.128404 5.244747 3.364026 5.167755 5.231487 3.755508 3.902588 2.509252 2.259195 3.794731 0.000000 2.806427 2.865801 6.391436 7.588239 7.459787 5.309333 5.433831 5.384626 4.937103 5.900780 4.723480 5.638104 5.741402 3.423226 2.156038 3.857923 6.298534 1.081453 3.404712 5.926907 2.153982 6.337644 5.275858 4.727250 6.593456 5.945158 6.105786 6.655586 4.941535 0.000000 5.625065 2.878106 4.723291 6.662946 6.869910 5.458352 5.211646 5.599191 5.058974 7.158700 4.679322 5.169116 5.034050 3.422195 3.857079 2.152951 5.541944 3.403578 1.082373 6.827356 2.154983 6.198086 6.136653 5.532377 6.157503 4.660427 4.551733 6.081977 2.456138 4.299753 0.000000 4.303563 8.506289 7.438495 7.148033 9.043907 7.937201 5.574371 2.132735 3.236906 2.154706 3.572453 2.848745 4.656477 4.539056 4.855904 5.604983 6.837454 6.081178 6.700370 1.079165 6.886592 7.792223 3.160289 3.119831 2.619224 3.770079 5.350329 4.466588 5.790907 6.576023 7.572615 0.000000 5.493911 7.838436 3.332967 2.686714 2.014353 2.014465 2.628614 7.298768 8.048005 8.831719 4.883457 6.308176 4.027331 5.119199 5.378692 5.669562 2.189607 6.109209 6.368676 7.833167 6.552171 1.090231 8.893792 4.721375 6.445937 6.769258 4.547260 4.272002 5.875931 6.596480 7.021195 7.645201 0.000000 4.913017 6.589737 8.766501 9.472898 10.771598 9.121186 7.474180 3.136917 2.102407 2.154961 5.188190 4.487284 6.651157 4.904205 4.749952 5.372433 8.680060 5.108627 5.699666 3.144288 5.565742 9.539303 1.079496 5.279914 5.177074 4.679104 6.928689 7.094854 5.836774 5.397966 6.363306 4.174096 9.722422 0.000000 C13H11Cl2F4N3O 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 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2589300 0.1536432 0.1154190 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= 588 RedAO= T EigKep= 1.11D-06 NBF= 588 NBsUse= 586 1.00D-06 EigRej= 6.48D-07 NBFU= 586 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= 601 600 600 600 601 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -2061.68134519899 -2061.68134520 1 2.055407890015e+03 -9.558133459123e+03 3.095277487308e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245965042 LenY= 4245591110 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.9682 249.55 0.0140 0.000 93 95 0.23350 93 96 -0.31324 94 95 0.51099 94 96 0.28218 -2061.49876674 2 Singlet-A 5.4556 227.26 0.1302 0.000 93 95 0.28865 94 95 -0.36381 94 96 0.50900 3 Singlet-A 5.6272 220.33 0.0015 0.000 94 97 0.48613 94 98 0.48626 4 Singlet-A 5.8818 210.79 0.1040 0.000 92 95 0.59117 93 96 0.28382 94 95 0.14875 94 96 0.16121 5 Singlet-A 5.9166 209.55 0.0414 0.000 93 95 0.23667 93 96 0.14355 94 97 -0.42559 94 98 0.44358 6 Singlet-A 5.9483 208.44 0.0525 0.000 92 95 -0.19031 92 96 0.32560 93 95 -0.31385 93 97 0.30266 93 98 0.27300 94 96 0.18465 94 97 -0.16062 94 98 0.12456 7 Singlet-A 5.9687 207.73 0.0249 0.000 92 96 -0.31588 93 95 0.22229 93 97 0.35943 93 98 0.40660 94 96 -0.13213 8 Singlet-A 6.1274 202.34 0.2867 0.000 92 95 0.19616 92 96 0.41323 93 95 0.26565 93 96 -0.30790 93 98 0.15685 94 95 -0.14018 94 96 -0.20278 9 Singlet-A 6.1791 200.65 0.4820 0.000 92 95 -0.22720 92 96 0.30547 93 95 0.24071 93 96 0.40327 94 95 0.20761 94 96 -0.12020 94 97 0.17288 94 98 -0.12052 10 Singlet-A 6.2482 198.43 0.0608 0.000 91 95 -0.38010 91 96 0.16253 91 97 0.42478 91 98 -0.24332 93 96 0.10334 93 97 -0.13001 93 98 0.10138 PT34998.600S Thu Aug 26 04:27:33 2021 GINC-DEPAZ10 PAULAPLA 26-Aug-2021 0 Electronic spectrum tetraconazole CONF348 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2061.6813452 RMSD=2.053e-09 PG=C01 [X(C13H11Cl2F4N3O1)] 0 -1.5342933022 0.0472688424 -2.278144414 0 -2.6295138024 3.6824245221 1.5602318405 0 3.209150365 0.6324963728 1.2898068161 0 4.3531465628 -0.72109418 0.0149755767 0 4.8962974055 1.9015064975 -0.4571718106 0 2.7726374253 2.3318632609 -0.8554060442 0 2.1845917875 -0.3376220982 -0.4677236151 0 -1.8943775155 -2.9169921019 0.1703752313 0 -2.9342683438 -2.2932647695 0.7864073056 0 -3.6656403784 -3.4816908611 -0.9888798145 0 0.1288894471 -1.4897970074 -0.0738630195 0 -0.5155536775 -2.7192251475 0.6006492985 0 1.6167060527 -1.4628080856 0.2662799245 0 -0.5674897781 -0.1938944332 0.3016847498 0 -1.3236950064 0.562463938 -0.5983411721 0 -0.4833915507 0.2887370588 1.6127589402 0 3.3203876726 0.1926220251 -0.0077206494 0 -1.9591335293 1.7474450255 -0.2320245489 0 -1.1021165672 1.464129301 2.0164138669 0 -2.3506878149 -3.6138414764 -0.8863851927 0 -1.8347127282 2.1834187326 1.079077666 0 3.7307341309 1.3632429446 -0.9206501055 0 -3.9720360833 -2.6652033354 0.0568016601 0 0.0552580337 -1.6392104792 -1.1511905184 0 0.0405865264 -3.6204387245 0.3380170685 0 -0.5195963183 -2.6207652455 1.6863004525 0 1.7984098318 -1.3323719934 1.3332968161 0 2.109541415 -2.3747900956 -0.0745773324 0 0.0786881089 -0.2753974843 2.3478532262 0 -2.5357390872 2.3097933746 -0.9537109028 0 -1.0173402885 1.8114632091 3.0380319124 0 -1.703620655 -4.1877023261 -1.5318186705 0 3.8595458226 1.0393736389 -1.9536646259 0 -4.9759999617 -2.3423969743 0.2873743214 Gaussian 16 26-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 96 C1[X(C13H11Cl2F4N3O)] 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 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/tetraconazole/octanol/CONF348 #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 tetraconazole CONF348 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 35 19 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 6.7500000 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 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 1150 A 1012 A 1012 1489 1150 94 94 2345.8102899241 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0408807298 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.398796 0.000000 5.964313 6.592814 0.000000 6.364804 8.398592 2.183147 0.000000 6.935895 7.992460 2.740216 2.719553 0.000000 5.078701 6.069807 2.771341 3.546283 2.203118 0.000000 4.154019 6.591585 2.253833 2.254480 3.516697 2.760842 0.000000 3.861574 6.784130 6.316486 6.624022 8.350150 7.098150 4.868091 0.000000 4.102378 6.033286 6.823129 7.494881 8.969970 7.527027 5.621398 1.360112 0.000000 4.319537 7.674378 8.329568 8.539881 10.127601 8.675635 6.661981 2.190920 2.258076 0.000000 3.160317 6.085304 3.981423 4.294548 5.863109 4.712250 2.389256 2.488001 3.281549 4.382163 0.000000 4.120531 6.809607 5.057904 5.295260 7.194323 6.200467 3.755561 1.457876 2.462951 3.609848 1.543298 0.000000 4.322410 6.795448 2.823789 2.846296 4.753705 4.122364 1.458526 3.801520 4.655272 5.792624 1.526442 2.497382 0.000000 2.765572 4.567465 3.990278 4.957096 5.900808 4.344509 2.861223 3.032018 3.200618 4.698266 1.518336 2.543496 2.526283 0.000000 1.769609 4.012325 4.910875 5.852368 6.364061 4.469541 3.624264 3.608770 3.559025 4.689607 2.568434 3.586106 3.673589 1.397845 0.000000 4.037553 4.015684 3.722544 5.192761 5.985540 4.568143 3.440766 3.787882 3.654639 5.577756 2.526413 3.173836 3.048168 1.399615 2.381176 0.000000 5.361332 7.073791 1.374569 1.379124 2.367654 2.365365 1.335213 6.074141 6.777241 7.954108 3.608403 4.854216 2.391246 3.919275 4.696075 4.135690 0.000000 2.694011 2.721349 5.501840 6.782299 6.860857 4.808306 4.644730 4.682210 4.279653 5.552374 3.855462 4.767432 4.831217 2.447512 1.393610 2.776485 5.508278 0.000000 4.542852 2.731644 4.450460 6.208128 6.503145 4.900411 4.496632 4.819726 4.357489 6.329659 3.822344 4.455210 4.361414 2.444415 2.774715 1.388274 5.027166 2.422854 0.000000 4.000903 7.700596 7.326595 7.356754 9.117131 7.848619 5.610495 1.345571 2.209689 1.325545 3.364530 2.525733 4.657875 4.035758 4.310361 4.996262 6.886386 5.415247 5.980883 0.000000 3.990530 1.763586 5.281129 6.917956 6.909851 4.999194 4.990296 5.181070 4.619023 6.302556 4.321750 5.099509 5.086050 2.803892 2.387963 2.387615 5.632003 1.387279 1.390206 6.143086 0.000000 5.594202 7.210141 2.385825 2.367964 1.364946 1.363976 2.342785 7.152107 7.791428 8.842194 4.672277 6.083737 3.723504 4.732178 5.127610 5.033049 1.540188 5.744250 5.656233 7.858514 5.970410 0.000000 4.330366 6.659959 7.997785 8.549268 9.988310 8.443543 6.602789 2.095939 1.321978 1.361609 4.268049 3.499423 5.720461 4.214056 4.226199 4.828810 7.832673 4.858669 5.397028 2.101972 5.396511 8.747369 0.000000 2.576997 6.548252 4.589788 4.546947 6.037715 4.820899 2.587532 2.679616 3.622063 4.155257 1.090129 2.135697 2.116237 2.141868 2.656035 3.412703 3.914614 4.046242 4.583007 3.123758 4.812336 4.751526 4.327933 0.000000 4.772486 7.871153 5.388243 5.206604 7.396089 6.657196 4.002857 2.065678 3.288192 3.939038 2.171883 1.091079 2.672951 3.480270 4.498300 4.145018 5.041435 5.756562 5.474999 2.686521 6.144158 6.327599 4.134332 2.478552 0.000000 4.885165 6.648146 4.964320 5.490510 7.374098 6.467426 4.143090 2.067801 2.597635 4.218457 2.190388 1.090114 2.814447 2.794487 3.999889 2.910657 5.052755 4.983322 4.139404 3.310258 5.017812 6.382305 3.817929 3.057002 1.769469 0.000000 5.104197 6.693743 2.419254 2.939100 4.822930 4.377917 2.093404 4.183310 4.860108 6.314105 2.189105 2.795454 1.090209 2.820964 4.131485 2.812954 2.537785 5.104374 4.086578 5.229446 5.062113 4.010049 6.058376 3.050476 3.052175 2.675392 0.000000 4.898940 7.862639 3.480583 2.788637 5.118506 4.816843 2.076114 4.047882 5.117417 5.950958 2.169377 2.732342 1.091229 3.473381 4.548505 4.082252 2.839405 5.794111 5.424416 4.699779 6.137209 4.161369 6.089925 2.433157 2.449990 3.173887 1.779199 0.000000 4.909753 4.859944 3.426883 4.889986 5.984683 4.931130 3.516557 3.951256 3.948140 5.952655 2.709612 3.062375 2.847524 2.147323 3.368791 1.083764 4.034400 3.860101 2.128404 5.244747 3.364026 5.167755 5.231487 3.755508 3.902588 2.509252 2.259195 3.794731 0.000000 2.806427 2.865801 6.391436 7.588239 7.459787 5.309333 5.433831 5.384626 4.937103 5.900780 4.723480 5.638104 5.741402 3.423226 2.156038 3.857923 6.298534 1.081453 3.404712 5.926907 2.153982 6.337644 5.275858 4.727250 6.593456 5.945158 6.105786 6.655586 4.941535 0.000000 5.625065 2.878106 4.723291 6.662946 6.869910 5.458352 5.211646 5.599191 5.058974 7.158700 4.679322 5.169116 5.034050 3.422195 3.857079 2.152951 5.541944 3.403578 1.082373 6.827356 2.154983 6.198086 6.136653 5.532377 6.157503 4.660427 4.551733 6.081977 2.456138 4.299753 0.000000 4.303563 8.506289 7.438495 7.148033 9.043907 7.937201 5.574371 2.132735 3.236906 2.154706 3.572453 2.848745 4.656477 4.539056 4.855904 5.604983 6.837454 6.081178 6.700370 1.079165 6.886592 7.792223 3.160289 3.119831 2.619224 3.770079 5.350329 4.466588 5.790907 6.576023 7.572615 0.000000 5.493911 7.838436 3.332967 2.686714 2.014353 2.014465 2.628614 7.298768 8.048005 8.831719 4.883457 6.308176 4.027331 5.119199 5.378692 5.669562 2.189607 6.109209 6.368676 7.833167 6.552171 1.090231 8.893792 4.721375 6.445937 6.769258 4.547260 4.272002 5.875931 6.596480 7.021195 7.645201 0.000000 4.913017 6.589737 8.766501 9.472898 10.771598 9.121186 7.474180 3.136917 2.102407 2.154961 5.188190 4.487284 6.651157 4.904205 4.749952 5.372433 8.680060 5.108627 5.699666 3.144288 5.565742 9.539303 1.079496 5.279914 5.177074 4.679104 6.928689 7.094854 5.836774 5.397966 6.363306 4.174096 9.722422 0.000000 C13H11Cl2F4N3O 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 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2589300 0.1536432 0.1154190 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= 1012 RedAO= T EigKep= 1.06D-06 NBF= 1012 NBsUse= 1009 1.00D-06 EigRej= 5.36D-07 NBFU= 1009 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= 1125 1125 1125 1125 1125 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -2061.68441864057 -2061.76538103437 -0.080962393806 -2061.76526540475 0.000115629622 -2061.76612620876 -0.000860804006 -2061.76618673869 -0.000060529936 -2061.76619023160 -0.000003492910 -2061.76619116376 -0.000000932159 -2061.76619121074 -0.000000046981 -2061.76619122043 -0.000000009682 -2061.76619122087 -0.000000000438 -2061.76619122078 0.000000000086 -2061.76619122070 0.000000000084 -2061.76619122 12 2.054986900819e+03 -9.558347370354e+03 3.095827541713e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4244050010 LenY= 4242726360 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. PT34092.700S Thu Aug 26 04:51:17 2021 GINC-DEPAZ10 PAULAPLA 26-Aug-2021 0 Single Point tetraconazoleCONF348 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2061.7661912 RMSD=5.075e-09 Dipole=1.4261231,-1.8641306,0.1510654 Quadrupole=-14.1684516,4.8741629,9.2942887,-14.3692436,-6.7031851,-4.3089702 PG=C01 [X(C13H11Cl2F4N3O1)] 0 -1.5342933022 0.0472688424 -2.278144414 0 -2.6295138024 3.6824245221 1.5602318405 0 3.209150365 0.6324963728 1.2898068161 0 4.3531465628 -0.72109418 0.0149755767 0 4.8962974055 1.9015064975 -0.4571718106 0 2.7726374253 2.3318632609 -0.8554060442 0 2.1845917875 -0.3376220982 -0.4677236151 0 -1.8943775155 -2.9169921019 0.1703752313 0 -2.9342683438 -2.2932647695 0.7864073056 0 -3.6656403784 -3.4816908611 -0.9888798145 0 0.1288894471 -1.4897970074 -0.0738630195 0 -0.5155536775 -2.7192251475 0.6006492985 0 1.6167060527 -1.4628080856 0.2662799245 0 -0.5674897781 -0.1938944332 0.3016847498 0 -1.3236950064 0.562463938 -0.5983411721 0 -0.4833915507 0.2887370588 1.6127589402 0 3.3203876726 0.1926220251 -0.0077206494 0 -1.9591335293 1.7474450255 -0.2320245489 0 -1.1021165672 1.464129301 2.0164138669 0 -2.3506878149 -3.6138414764 -0.8863851927 0 -1.8347127282 2.1834187326 1.079077666 0 3.7307341309 1.3632429446 -0.9206501055 0 -3.9720360833 -2.6652033354 0.0568016601 0 0.0552580337 -1.6392104792 -1.1511905184 0 0.0405865264 -3.6204387245 0.3380170685 0 -0.5195963183 -2.6207652455 1.6863004525 0 1.7984098318 -1.3323719934 1.3332968161 0 2.109541415 -2.3747900956 -0.0745773324 0 0.0786881089 -0.2753974843 2.3478532262 0 -2.5357390872 2.3097933746 -0.9537109028 0 -1.0173402885 1.8114632091 3.0380319124 0 -1.703620655 -4.1877023261 -1.5318186705 0 3.8595458226 1.0393736389 -1.9536646259 0 -4.9759999617 -2.3423969743 0.2873743214