Gaussian 16 GINC-CIBELES09 PAULAPLA Optimization imibenconazole_trans CONF1 octanol EM64L-G16RevC.01 24-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 38 38 105 105 660 (5D, 7F) 6-311+G(d,p) 108 108 C1[X(C17H13Cl3N4S)] C1[X(C17H13Cl3N4S)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 398.6326999999998 0 1 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;2;3;5;6;7;8;4;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nCl0Cl0Cl0S0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4829,-.6981,1.3828;-4.3865,-2.8363,.7947;3.7104,-3.5103,-.4354;-1.3415,3.2612,-.4182;2.1717,2.1057,.9323;.1159,1.1439,-.9208;2.9541,2.6014,-.0276;4.0608,1.0771,1.1834;.8038,2.5225,1.0465;-2.3893,2.3175,-1.5655;-.0241,2.1367,-.16;-2.9005,1.0347,-.9807;-3.6713,1.0344,.1773;-2.6096,-.1815,-1.5871;.9975,.0911,-.7416;-4.1352,-.1493,.7267;-3.0704,-1.376,-1.0553;2.842,1.1955,1.6447;.8049,-.88,.2445;2.0431,-.1004,-1.6442;-3.8246,-1.3482,.1045;1.6286,-1.9897,.3427;2.8849,-1.1923,-1.5517;2.6698,-2.1321,-.5565;4.0759,1.9566,.1612;.7717,3.6031,1.1949;.3683,2.0694,1.9383;-1.8378,2.1465,-2.4895;-3.2061,3.0046,-1.7973;-3.9107,1.968,.6716;-2.0074,-.2058,-2.4861;-4.7308,-.1333,1.6294;-2.8279,-2.314,-1.5362;2.4078,.6627,2.4764;2.1967,.6298,-2.4273;1.4596,-2.7243,1.1179;3.6967,-1.3066,-2.2566;4.9409,2.125,-.461; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2568392/Gau-5641.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2568392/" chk=/home/paulapla/almacen/ADAMA/censo_results/imibenconazole_trans/octanol/CON #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 imibenconazole_trans CONF1 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 35 35 32 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 3 4 4 5 5 5 6 6 7 8 8 9 9 9 10 10 10 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 20 22 22 23 23 25 19 21 24 10 11 7 9 18 11 15 25 18 25 11 26 27 12 28 29 13 14 16 30 17 31 19 20 21 32 21 33 34 22 23 35 24 36 24 37 38 1.7283 1.7339 1.7312 1.8179 1.7513 1.3339 1.4345 1.3361 1.2586 1.3847 1.3076 1.3086 1.3485 1.5132 1.0913 1.091 1.4996 1.0895 1.0923 1.3911 1.3897 1.385 1.0832 1.3864 1.0823 1.3973 1.3946 1.386 1.0816 1.3838 1.0816 1.0789 1.3855 1.3819 1.0817 1.383 1.0813 1.3856 1.0812 1.0788 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 10 7 7 9 11 5 18 5 5 5 11 11 26 4 4 4 12 12 28 4 4 6 10 10 13 12 12 16 12 12 17 6 6 19 13 13 21 14 14 21 5 5 8 1 1 15 15 15 23 2 2 16 19 19 24 20 20 24 3 3 22 7 7 8 4 5 5 5 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 11 9 18 18 15 25 25 11 26 27 26 27 27 12 28 29 28 29 29 6 9 9 13 14 14 16 30 30 17 31 31 19 20 20 21 32 32 21 33 33 8 34 34 15 22 22 23 35 35 16 17 17 24 36 36 24 37 37 22 23 23 8 38 38 101.1441 120.5705 110.0354 129.3341 126.3142 102.4741 102.6293 112.5941 109.0633 108.9697 110.1682 109.112 106.7569 113.2335 108.9639 103.7905 111.6537 111.4639 107.2923 120.0696 111.4342 128.4781 120.9068 120.4677 118.6253 121.0611 120.1502 118.7859 121.1346 119.9092 118.9546 122.1407 119.8637 117.6868 119.0895 120.1881 120.7224 119.0351 120.1458 120.8126 109.9333 123.0597 127.0056 119.6229 118.7264 121.6493 121.4633 118.8377 119.6976 119.4104 119.5393 121.05 118.9453 120.1329 120.9196 119.3037 119.8196 120.8758 119.2751 119.7921 120.9322 114.9271 121.8405 123.2323 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 11 11 11 10 10 9 18 7 7 7 18 18 18 7 7 9 9 15 15 11 11 5 5 25 25 18 18 5 5 26 26 27 27 4 4 28 28 29 29 10 10 14 14 10 10 13 13 12 12 30 30 12 12 31 31 6 6 20 20 6 6 19 19 13 13 32 32 14 14 33 33 1 1 15 15 15 15 35 35 19 19 36 36 20 20 37 37 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 10 10 10 11 11 7 7 9 9 9 9 9 9 18 18 18 18 11 11 15 15 25 25 18 18 25 25 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 12 28 29 6 9 25 25 11 26 27 11 26 27 8 34 8 34 4 9 19 20 8 38 5 34 7 38 4 6 4 6 4 6 13 14 13 14 13 14 16 30 16 30 17 31 17 31 21 32 21 32 21 33 21 33 1 22 1 22 23 35 23 35 2 17 2 17 2 16 2 16 24 36 24 36 24 37 24 37 3 23 3 23 3 22 3 22 61.7619 -63.1364 -177.2143 14.0366 -164.5396 -177.6219 -0.1863 63.5957 -59.0138 -175.2033 -113.289 124.1015 7.912 0.295 179.8944 177.4402 -2.9604 -171.3716 6.9354 72.1832 -114.3486 0.0224 -179.9706 -0.2578 -179.8374 0.1476 -179.8595 -151.0162 30.5578 -29.0297 152.5443 87.864 -90.5621 58.7928 -121.0943 -177.7758 2.3372 -57.7926 122.3204 -179.4192 -0.0457 0.4698 179.8433 179.7283 0.1996 -0.1613 -179.6899 -0.1695 179.7989 -179.5513 0.4171 -0.4396 -179.5211 179.0934 0.0119 -5.9951 174.4376 -179.5988 0.8339 -175.3911 5.033 -1.6358 178.7882 179.3455 -0.452 -0.6227 179.5798 -179.0456 0.7516 0.0295 179.8268 -179.2777 0.1917 0.2934 179.7628 1.2934 -179.0571 -179.1342 0.5153 179.6194 -0.6713 0.1543 179.8636 179.602 -0.1058 -0.0437 -179.7516 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 685 A 660 A 1069 685 2847.4019191913 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 660 RedAO= T EigKep= 1.05D-06 NBF= 660 NBsUse= 657 1.00D-06 EigRej= 9.33D-07 NBFU= 657 Berny optimization. local minimum Step number 16 out of a maximum of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00318 0.00454 0.00867 0.01178 0.01681 0.01794 0.02139 0.02155 0.02206 0.02238 0.02245 0.02250 0.02261 0.02273 0.02280 0.02281 0.02285 0.02288 0.02292 0.02297 0.02306 0.02323 0.02372 0.02497 0.02632 0.02639 0.02751 0.03550 0.04187 0.04813 0.05902 0.06505 0.06693 0.06947 0.10141 0.11765 0.12251 0.13892 0.14629 0.15525 0.15938 0.15983 0.15998 0.16000 0.16001 0.16003 0.16018 0.16036 0.17754 0.19565 0.22000 0.22417 0.23045 0.23320 0.23641 0.23825 0.24066 0.24386 0.24660 0.24890 0.24999 0.25015 0.25370 0.25589 0.26907 0.27157 0.28004 0.29975 0.31125 0.32143 0.32418 0.32764 0.33415 0.34560 0.34684 0.34894 0.35177 0.35625 0.35765 0.35801 0.35806 0.35820 0.35856 0.35863 0.36142 0.36175 0.40610 0.42878 0.43345 0.43452 0.43522 0.45430 0.47222 0.47518 0.47844 0.48169 0.48211 0.48270 0.48522 0.48963 0.49990 0.53194 0.54225 0.56660 0.58964 0.61764 0.64138 0.86277 -4.49191814e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 3.32915 3.34223 3.33436 3.49209 3.34762 2.56780 2.74292 2.54525 2.39567 2.64481 2.49645 2.50058 2.57502 2.88648 2.06288 2.06363 2.84573 2.05836 2.06468 2.64329 2.63973 2.63035 2.05017 2.63235 2.04687 2.65486 2.64960 2.62994 2.04639 2.62495 2.04619 2.03857 2.62980 2.62230 2.04657 2.62349 2.04428 2.62968 2.04552 2.03958 1.77548 2.11040 1.91540 2.25737 2.17634 1.79124 1.79847 1.96909 1.89574 1.88748 1.92711 1.90057 1.88150 1.99200 1.88168 1.79566 1.94834 1.94575 1.89197 2.10195 1.95286 2.22803 2.11038 2.10011 2.07270 2.11235 2.09343 2.07737 2.11322 2.08921 2.08065 2.13705 2.08846 2.05306 2.07320 2.10563 2.10435 2.07330 2.10463 2.10510 1.91958 2.14337 2.22017 2.09723 2.06093 2.12502 2.12089 2.06606 2.09604 2.08026 2.08143 2.12149 2.07053 2.09878 2.11385 2.07763 2.10020 2.10536 2.07744 2.08712 2.11862 2.00009 2.12788 2.15522 1.13404 -1.04110 -3.03834 0.20891 -2.90614 -3.13645 0.00038 1.09824 -1.04430 -3.08174 -2.03756 2.10308 0.06564 0.00085 -3.12960 3.13717 0.00672 -3.00926 0.10123 1.29956 -1.94771 -0.00150 3.14049 -0.00164 3.12819 0.00201 -3.13999 -2.48028 0.69021 -0.35537 2.81513 1.70720 -1.40549 1.10947 -2.02929 -3.03456 0.10987 -0.91571 2.22872 -3.12932 0.00257 0.00949 3.14137 3.13499 0.00879 -0.00383 -3.13003 -0.00283 3.13720 -3.13480 0.00523 -0.00830 -3.13110 3.11797 -0.00483 -0.08226 3.06459 -3.12021 0.02664 -3.08065 0.08215 -0.03971 3.12310 3.12935 -0.00981 -0.01068 3.13334 -3.12386 0.01530 -0.00107 3.13809 -3.13597 -0.00125 0.00047 3.13519 0.02535 -3.11509 -3.13782 0.00493 3.12864 -0.01600 -0.00602 3.13252 -3.14128 0.00338 -0.00084 -3.13937 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 -0.00000 0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00005 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00001 -0.00003 0.00003 -0.00003 0.00001 0.00001 0.00003 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00003 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00003 0.00002 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00002 -0.00001 -0.00001 -0.00016 -0.00016 -0.00015 -0.00002 -0.00002 -0.00000 -0.00005 0.00004 0.00009 0.00008 0.00010 0.00015 0.00014 0.00008 0.00002 0.00003 -0.00003 0.00009 0.00009 -0.00000 0.00001 0.00000 0.00004 -0.00007 -0.00001 0.00004 0.00001 -0.00002 -0.00002 -0.00008 -0.00007 -0.00007 -0.00007 -0.00010 -0.00009 -0.00011 -0.00010 -0.00011 -0.00010 -0.00001 -0.00001 -0.00002 -0.00001 -0.00000 0.00002 0.00000 0.00003 0.00002 -0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00002 0.00001 0.00002 0.00001 0.00003 -0.00001 -0.00000 0.00001 0.00002 -0.00000 -0.00001 -0.00000 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00003 -0.00003 -0.00000 0.00001 0.00000 0.00003 0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00003 -0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00002 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00006 -0.00000 0.00001 -0.00000 0.00005 -0.00000 0.00000 -0.00001 0.00003 -0.00005 0.00004 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00002 -0.00004 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00003 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00003 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00003 0.00002 0.00002 0.00002 0.00010 0.00005 0.00013 0.00005 -0.00001 0.00001 -0.00004 -0.00010 -0.00008 -0.00011 -0.00005 -0.00003 0.00004 0.00003 -0.00006 -0.00002 -0.00002 -0.00010 -0.00004 0.00004 -0.00003 0.00004 -0.00003 -0.00012 -0.00004 -0.00006 0.00002 -0.00005 0.00003 -0.00005 -0.00008 -0.00004 -0.00007 -0.00005 -0.00008 0.00001 -0.00001 0.00003 0.00001 0.00001 -0.00000 -0.00002 -0.00003 -0.00002 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00004 -0.00001 -0.00004 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00000 0.00000 0.00002 0.00001 -0.00000 -0.00001 -0.00000 -0.00002 0.00003 0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00003 0.00001 0.00005 0.00003 0.00002 0.00001 0.00001 0.00003 0.00003 -0.00000 -0.00000 -0.00000 -0.00002 -0.00004 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 -0.00001 0.00000 0.00001 0.00004 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00013 -0.00013 -0.00013 -0.00000 0.00008 0.00005 0.00008 0.00009 0.00008 0.00009 0.00006 0.00005 0.00005 -0.00003 -0.00002 0.00000 0.00000 0.00012 0.00002 -0.00002 -0.00001 -0.00010 0.00000 -0.00003 -0.00004 0.00009 -0.00002 -0.00014 -0.00006 -0.00014 -0.00005 -0.00013 -0.00004 -0.00015 -0.00017 -0.00015 -0.00017 -0.00016 -0.00018 -0.00000 -0.00002 0.00001 -0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00002 0.00001 3.32916 3.34224 3.33438 3.49212 3.34765 2.56779 2.74292 2.54524 2.39565 2.64478 2.49644 2.50058 2.57501 2.88648 2.06288 2.06363 2.84574 2.05836 2.06468 2.64329 2.63973 2.63034 2.05017 2.63236 2.04687 2.65485 2.64960 2.62994 2.04639 2.62494 2.04619 2.03857 2.62980 2.62230 2.04657 2.62350 2.04428 2.62968 2.04552 2.03958 1.77550 2.11040 1.91540 2.25738 2.17638 1.79122 1.79846 1.96909 1.89574 1.88747 1.92713 1.90057 1.88150 1.99201 1.88167 1.79567 1.94833 1.94574 1.89196 2.10195 1.95286 2.22801 2.11040 2.10010 2.07269 2.11235 2.09343 2.07737 2.11322 2.08921 2.08065 2.13705 2.08846 2.05305 2.07320 2.10563 2.10435 2.07330 2.10463 2.10510 1.91959 2.14337 2.22016 2.09721 2.06094 2.12503 2.12088 2.06606 2.09604 2.08025 2.08143 2.12150 2.07052 2.09879 2.11386 2.07762 2.10020 2.10536 2.07744 2.08712 2.11863 2.00010 2.12787 2.15521 1.13391 -1.04124 -3.03846 0.20891 -2.90607 -3.13640 0.00046 1.09833 -1.04422 -3.08166 -2.03750 2.10313 0.06570 0.00082 -3.12962 3.13717 0.00672 -3.00914 0.10126 1.29954 -1.94772 -0.00161 3.14050 -0.00168 3.12815 0.00210 -3.14001 -2.48043 0.69016 -0.35551 2.81508 1.70708 -1.40552 1.10931 -2.02946 -3.03471 0.10970 -0.91587 2.22854 -3.12932 0.00255 0.00950 3.14137 3.13499 0.00881 -0.00384 -3.13003 -0.00283 3.13719 -3.13479 0.00523 -0.00830 -3.13109 3.11796 -0.00483 -0.08225 3.06459 -3.12021 0.02664 -3.08066 0.08214 -0.03970 3.12309 3.12935 -0.00981 -0.01068 3.13335 -3.12386 0.01530 -0.00107 3.13809 -3.13597 -0.00124 0.00047 3.13520 0.02534 -3.11510 -3.13781 0.00493 3.12863 -0.01600 -0.00603 3.13252 -3.14127 0.00339 -0.00083 -3.13936 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000002 0.001324 0.000289 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.254302e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 3 4 4 5 5 5 6 6 7 8 8 9 9 9 10 10 10 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 20 22 22 23 23 25 19 21 24 10 11 7 9 18 11 15 25 18 25 11 26 27 12 28 29 13 14 16 30 17 31 19 20 21 32 21 33 34 22 23 35 24 36 24 37 38 1.7617 1.7686 1.7645 1.8479 1.7715 1.3588 1.4515 1.3469 1.2677 1.3996 1.3211 1.3233 1.3626 1.5275 1.0916 1.092 1.5059 1.0892 1.0926 1.3988 1.3969 1.3919 1.0849 1.393 1.0832 1.4049 1.4021 1.3917 1.0829 1.3891 1.0828 1.0788 1.3916 1.3877 1.083 1.3883 1.0818 1.3916 1.0824 1.0793 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 10 7 7 9 11 5 18 5 5 5 11 11 26 4 4 4 12 12 28 4 4 6 10 10 13 12 12 16 12 12 17 6 6 19 13 13 21 14 14 21 5 5 8 1 1 15 15 15 23 2 2 16 19 19 24 20 20 24 3 3 22 7 7 8 4 5 5 5 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 11 9 18 18 15 25 25 11 26 27 26 27 27 12 28 29 28 29 29 6 9 9 13 14 14 16 30 30 17 31 31 19 20 20 21 32 32 21 33 33 8 34 34 15 22 22 23 35 35 16 17 17 24 36 36 24 37 37 22 23 23 8 38 38 101.7275 120.9172 109.7441 129.338 124.6949 102.6304 103.0448 112.8205 108.6177 108.1447 110.4155 108.8946 107.8018 114.1333 107.8122 102.884 111.6314 111.4831 108.4018 120.4327 111.8904 127.6565 120.9158 120.3273 118.7567 121.0286 119.9446 119.0246 121.0786 119.703 119.2126 122.4439 119.6598 117.6314 118.7859 120.6437 120.5704 118.7915 120.5864 120.6132 109.9841 122.8062 127.2062 120.1622 118.0825 121.7547 121.5178 118.3767 120.0943 119.1898 119.2574 121.5526 118.6326 120.2513 121.1149 119.0393 120.3327 120.628 119.0285 119.5833 121.388 114.5965 121.9188 123.4848 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 11 11 11 10 10 9 18 7 7 7 18 18 18 7 7 9 9 15 15 11 11 5 5 25 25 18 18 5 5 26 26 27 27 4 4 28 28 29 29 10 10 14 14 10 10 13 13 12 12 30 30 12 12 31 31 6 6 20 20 6 6 19 19 13 13 32 32 14 14 33 33 1 1 15 15 15 15 35 35 19 19 36 36 20 20 37 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 10 10 10 11 11 7 7 9 9 9 9 9 9 18 18 18 18 11 11 15 15 25 25 18 18 25 25 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 12 28 29 6 9 25 25 11 26 27 11 26 27 8 34 8 34 4 9 19 20 8 38 5 34 7 38 4 6 4 6 4 6 13 14 13 14 13 14 16 30 16 30 17 31 17 31 21 32 21 32 21 33 21 33 1 22 1 22 23 35 23 35 2 17 2 17 2 16 2 16 24 36 24 36 24 37 24 37 3 23 3 23 3 22 3 64.9758 -59.6508 -174.0839 11.9698 -166.5098 -179.7055 0.0218 62.9244 -59.8342 -176.5708 -116.7437 120.4976 3.7611 0.0488 -179.3126 179.7463 0.3849 -172.4177 5.8002 74.4595 -111.5954 -0.0862 179.9371 -0.0942 179.2319 0.1154 -179.9083 -142.1097 39.5462 -20.3609 161.295 97.8156 -80.5285 63.5677 -116.27 -173.8672 6.2952 -52.4662 127.6962 -179.2966 0.1473 0.5436 179.9874 179.6216 0.5038 -0.2194 -179.3373 -0.1619 179.7485 -179.6108 0.2996 -0.4758 -179.3991 178.6462 -0.277 -4.7134 175.588 -178.7749 1.5266 -176.5084 4.7071 -2.275 178.9404 179.2987 -0.5622 -0.6118 179.5273 -178.9843 0.8765 -0.0613 179.7995 -179.6778 -0.0713 0.0268 179.6333 1.4522 -178.4814 -179.7838 0.2826 179.258 -0.9169 -0.345 179.4802 -179.9818 0.1939 -0.0484 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3 -0.0565230863 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.6326999999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;2;3;5;6;7;8;4;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nCl0Cl0Cl0S0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4828,-.6981,1.3828;-4.3866,-2.8363,.7947;3.7104,-3.5103,-.4354;-1.3415,3.2612,-.4182;2.1717,2.1057,.9323;.1159,1.1439,-.9208;2.9541,2.6014,-.0276;4.0608,1.0771,1.1834;.8039,2.5225,1.0465;-2.3893,2.3175,-1.5655;-.0241,2.1367,-.16;-2.9005,1.0347,-.9807;-3.6713,1.0344,.1773;-2.6096,-.1815,-1.5871;.9975,.0911,-.7416;-4.1352,-.1493,.7267;-3.0704,-1.376,-1.0553;2.842,1.1955,1.6447;.8049,-.88,.2445;2.0432,-.1004,-1.6442;-3.8246,-1.3482,.1045;1.6286,-1.9897,.3427;2.8849,-1.1923,-1.5517;2.6698,-2.1321,-.5565;4.0759,1.9566,.1612;.7717,3.6031,1.1949;.3683,2.0694,1.9383;-1.8378,2.1465,-2.4895;-3.2061,3.0046,-1.7973;-3.9107,1.968,.6716;-2.0073,-.2058,-2.4861;-4.7308,-.1333,1.6294;-2.8279,-2.314,-1.5362;2.4078,.6627,2.4764;2.1967,.6298,-2.4273;1.4596,-2.7243,1.1179;3.6967,-1.3066,-2.2566;4.9409,2.125,-.461; 0.000000 4.489620 0.000000 5.366387 8.217566 0.000000 4.433631 6.922635 8.448464 0.000000 3.887304 8.213010 5.981533 3.937249 0.000000 3.009673 6.249560 5.900668 2.619145 2.930137 0.000000 4.968794 9.172265 6.171890 4.363527 1.333930 3.313253 0.000000 4.882227 9.317946 4.877313 6.043227 2.165586 4.471507 2.239377 0.000000 3.484375 7.464598 6.858516 2.700674 1.434493 2.498829 2.404902 3.565901 0.000000 4.628213 6.010054 8.511562 1.817862 5.204455 2.840567 5.567517 7.120261 4.130407 0.000000 3.259844 6.683786 6.775781 1.751268 2.452674 1.258630 3.017140 4.428726 1.513229 2.757205 0.000000 3.799156 4.510493 8.041056 2.775678 5.525782 3.018987 6.135113 7.290058 4.477198 1.499647 3.187762 0.000000 3.823783 3.984359 8.690249 3.277378 5.988242 3.944751 6.811315 7.797449 4.795532 2.515363 3.825070 1.391068 0.000000 3.689244 3.984795 7.235384 3.850520 5.868569 3.103067 6.413397 7.331742 5.089106 2.508729 3.754402 1.389714 2.391376 0.000000 2.706863 6.318035 4.519352 3.952827 2.870424 1.384749 3.261859 3.749881 3.024234 4.135863 2.359237 4.017655 4.850946 3.714887 0.000000 3.751119 2.699532 8.613936 4.554910 6.701070 4.739047 7.641571 8.299808 5.624477 3.793091 4.786768 2.416936 1.385045 2.771687 5.343926 0.000000 3.619306 2.699470 7.135749 4.989884 6.599478 4.064550 7.291844 7.866628 5.884362 3.790272 4.735054 2.417814 2.773201 1.386404 4.335724 2.411263 0.000000 3.835219 8.320448 5.217879 5.101405 1.336113 3.743797 2.187644 1.308588 2.504529 6.239375 3.515239 6.316220 6.678513 6.485422 3.211861 7.164622 6.989927 0.000000 1.728317 5.575029 3.977810 4.711280 3.354990 2.434933 4.100445 3.913161 3.495733 4.868542 3.154560 4.347083 4.868905 3.937242 1.397342 5.017031 4.117465 3.227697 0.000000 3.987550 7.400969 3.983585 4.925370 3.394384 2.405320 3.277631 3.667774 3.956624 5.049592 3.388305 5.115472 6.104147 4.653817 1.394580 6.617782 5.303044 3.624111 2.389205 0.000000 3.636487 1.733901 7.857667 5.261745 6.969298 4.773861 7.846555 8.320236 6.106750 4.276270 5.163196 2.776659 2.388679 2.387308 5.102950 1.385963 1.383787 7.299746 4.655239 6.248656 0.000000 2.684852 6.091269 2.692884 6.080536 4.173150 3.701905 4.792965 4.003458 4.640624 6.191633 4.473376 5.604563 6.104283 4.995669 2.429781 6.062647 4.940836 3.648706 1.385485 2.772916 5.496011 0.000000 4.494159 7.815531 2.701988 6.243545 4.190027 3.677401 4.089043 3.743495 4.988115 6.335302 4.634813 6.225485 7.136683 5.586873 2.422012 7.453901 5.978790 3.990064 2.765944 1.381865 6.912691 2.408892 0.000000 3.969419 7.218977 1.731228 6.722915 4.519266 4.169773 4.771452 3.906540 5.264625 6.812547 5.063252 6.421559 7.125660 5.721838 2.788133 7.203144 5.811215 3.993467 2.384767 2.388245 6.574856 1.383035 1.385601 0.000000 5.414974 9.746094 5.511521 5.602365 2.059820 4.184842 1.307650 1.348504 3.436624 6.701509 4.116499 7.129115 7.801954 7.233553 3.711022 8.495675 7.978466 2.074249 4.330442 3.409200 8.564073 4.647064 3.777321 4.382856 0.000000 4.484401 8.260389 7.867381 2.680418 2.066691 3.309725 2.694600 4.147193 1.091270 4.389089 2.149285 4.981494 5.232052 5.787580 4.016826 6.194962 6.679607 3.207028 4.582899 4.836613 6.843318 5.721923 5.916588 6.289903 3.833735 0.000000 2.948269 6.926968 6.923718 3.145920 2.065290 3.015757 3.291503 3.897312 1.090963 4.465635 2.135675 4.502923 4.526719 5.134496 3.389817 5.164511 5.714675 2.639863 3.429082 4.510759 5.711722 4.539910 5.399279 5.401228 4.113012 1.751446 0.000000 4.992206 6.489216 8.185474 2.403966 5.271307 2.698689 5.406493 7.030443 4.429748 1.089548 2.952327 2.154504 3.421988 2.613298 3.913891 4.570851 3.998031 6.316335 4.859882 4.563411 4.784279 6.094713 5.859309 6.508560 6.483391 4.744022 4.947498 0.000000 5.589181 6.498270 9.598839 2.333323 6.097523 3.907220 6.422045 8.087506 4.939553 1.092302 3.682308 2.154263 2.827859 3.248223 5.222350 4.145000 4.445085 7.190226 5.945370 6.100739 4.790241 7.273051 7.401043 7.902629 7.613283 5.013404 5.254076 1.757201 0.000000 4.400478 4.829347 9.450918 3.075893 6.089606 4.407857 6.929397 8.037498 4.761870 2.727956 3.978225 2.149878 1.083183 3.378629 5.441532 2.129905 3.856301 6.866066 5.525477 6.714907 3.365461 6.815880 7.817422 7.849997 8.002969 4.987262 4.463750 3.784390 2.768860 0.000000 4.187454 4.831482 6.915054 4.091468 5.873137 2.963125 6.208151 7.206510 5.275018 2.713043 3.851188 2.145405 3.376471 1.082337 3.487209 3.853956 2.132243 6.522527 3.977384 4.138417 3.364334 4.940100 5.077471 5.413836 6.977864 5.981735 5.513232 2.358460 3.495500 4.280165 0.000000 4.292389 2.849795 9.323166 5.215616 7.289968 5.623653 8.323588 8.885730 6.166455 4.657942 5.523390 3.395122 2.143550 3.853289 6.203599 1.081607 3.392501 7.688474 5.754927 7.523530 2.149989 6.748618 8.321051 7.971299 9.169574 6.665367 5.563120 5.525589 4.890123 2.450566 4.935561 0.000000 4.078108 2.852162 6.737446 5.877269 7.115066 4.582781 7.737532 8.145597 6.576593 4.652293 5.437284 3.395180 3.854734 2.144285 4.588020 3.393400 1.081556 7.388012 4.292410 5.351578 2.148926 4.847313 5.821972 5.587320 8.293509 7.445036 6.442226 4.667463 5.338408 4.937836 2.453570 4.289173 0.000000 3.376925 7.825252 5.252610 5.402598 2.126510 4.126164 3.213565 2.139173 2.841815 6.487404 3.877741 6.345683 6.509980 6.511464 3.559604 6.821363 6.829345 1.078922 3.151270 4.206457 6.965099 3.492146 4.460298 4.132532 3.133148 3.600699 2.535315 6.699726 7.434001 6.699606 6.698816 7.232577 7.237019 0.000000 4.843588 8.107672 4.837381 4.845585 3.669629 2.619795 3.196790 4.088050 4.193975 4.962041 3.513288 5.313930 6.432819 4.946178 2.137787 7.116699 5.800684 4.161455 3.369786 1.081699 6.824881 3.854556 2.135580 3.369294 3.462986 4.898112 4.947084 4.310603 5.935218 6.978181 4.286701 8.064072 5.891288 4.908347 0.000000 2.819373 5.856172 2.845473 6.784724 4.885778 4.574363 5.648828 4.606675 5.288096 6.887226 5.240560 6.127356 6.429571 5.508347 3.405565 6.171296 5.202084 4.189693 2.143093 3.854176 5.553700 1.081280 3.391930 2.149135 5.447106 6.365198 4.984363 6.900065 7.942771 7.145455 5.599222 6.730208 5.059213 3.770484 4.935801 0.000000 5.575318 8.774354 2.858913 7.044754 4.913141 4.539955 4.559890 4.200968 5.825883 7.116931 5.486005 7.115654 8.105063 6.440798 3.396314 8.460354 6.873242 4.712884 3.847089 2.136434 7.883328 3.391136 1.081169 2.150900 4.078969 6.676379 6.330293 6.527566 8.151477 8.784700 5.813837 9.354150 6.641161 5.285885 2.455411 4.289713 0.000000 6.386464 10.639222 5.768215 6.384485 3.100043 4.945152 2.088577 2.139335 4.421065 7.415395 4.974113 7.933883 8.704449 7.974855 4.445903 9.431780 8.763067 3.115059 5.160873 3.840469 9.445510 5.343041 4.052339 4.825980 1.078787 4.723261 5.164128 7.075725 8.302597 8.925210 7.603430 10.149457 9.011987 4.145282 3.692231 6.174828 4.067945 0.000000 C17H13Cl3N4S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.6326999999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;2;3;5;6;7;8;4;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nCl0Cl0Cl0S0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4994,.7411,-1.3985;-4.4776,2.7281,-.7799;3.5897,3.6734,.4667;-1.2154,-3.2743,.3395;2.2542,-1.9722,-.9902;.1648,-1.1141,.8763;3.0538,-2.4545,-.0375;4.1052,-.8725,-1.2236;.9022,-2.436,-1.1118;-2.2966,-2.387,1.5006;.0608,-2.0992,.0999;-2.8536,-1.1143,.9357;-3.6237,-1.1236,-.2227;-2.6067,.1018,1.5613;1.008,-.0277,.7143;-4.1297,.0512,-.7539;-3.1101,1.2872,1.048;2.8914,-1.0274,-1.6876;.7808,.9513,-.2566;2.0459,.1871,1.6206;-3.8626,1.2505,-.1127;1.5641,2.0913,-.3367;2.8479,1.31,1.5458;2.5993,2.2569,.5653;4.1517,-1.7668,-.2154;.909,-3.5147,-1.2772;.4509,-1.985,-1.9967;-1.7519,-2.2108,2.4276;-3.0883,-3.1066,1.721;-3.8293,-2.0573,-.7319;-2.0059,.1337,2.461;-4.7242,.0279,-1.6572;-2.9016,2.2256,1.5437;2.4385,-.4976,-2.5112;2.2255,-.5493,2.3923;1.3689,2.8314,-1.1004;3.6549,1.4423,2.253;5.0221,-1.9138,.4048; 0.2325853 0.1382202 0.1005233 -101.56082 -101.55935 -101.55670 -88.86832 -14.41237 -14.34588 -14.32586 -14.31442 -10.26958 -10.24434 -10.24306 -10.23975 -10.23907 -10.23492 -10.23114 -10.22367 -10.20964 -10.19468 -10.19073 -10.18846 -10.18631 -10.18358 -10.18218 -10.18070 -10.17971 -9.47663 -9.47458 -9.47204 -7.95570 -7.24103 -7.23898 -7.23632 -7.23146 -7.23096 -7.22943 -7.22911 -7.22698 -7.22659 -5.91934 -5.91506 -5.91031 -1.11049 -0.97866 -0.92790 -0.91192 -0.90206 -0.88491 -0.86373 -0.85692 -0.83875 -0.81526 -0.77675 -0.76221 -0.75771 -0.74002 -0.73183 -0.67617 -0.64750 -0.63323 -0.62790 -0.62366 -0.61731 -0.59269 -0.57145 -0.56159 -0.53220 -0.51984 -0.51079 -0.50197 -0.49145 -0.48793 -0.46815 -0.46272 -0.46063 -0.45249 -0.44733 -0.44393 -0.43543 -0.42981 -0.42790 -0.42157 -0.41771 -0.40279 -0.39899 -0.38918 -0.38398 -0.37395 -0.36443 -0.35674 -0.34692 -0.34529 -0.33569 -0.33364 -0.32584 -0.32008 -0.31991 -0.31044 -0.30184 -0.29940 -0.28570 -0.27012 -0.26258 -0.25791 -0.24417 -0.22676 -0.04381 -0.03205 -0.02975 -0.02193 -0.01725 -0.00769 -0.00109 0.00218 0.00740 0.01347 0.01456 0.01658 0.02425 0.02583 0.02856 0.03076 0.03811 0.03913 0.04274 0.04680 0.05004 0.05304 0.05495 0.06194 0.06284 0.06536 0.06937 0.07429 0.07448 0.07962 0.08277 0.08636 0.08734 0.08835 0.09365 0.10201 0.10299 0.10638 0.11005 0.11126 0.11506 0.11773 0.11948 0.12327 0.12685 0.12716 0.13472 0.13584 0.13627 0.14096 0.14305 0.14367 0.14646 0.15171 0.15287 0.15600 0.15873 0.16295 0.16500 0.16977 0.17183 0.17538 0.17906 0.17965 0.18121 0.18648 0.18822 0.19110 0.19203 0.19453 0.19686 0.19766 0.20081 0.20552 0.20594 0.20777 0.20890 0.21282 0.21369 0.21890 0.22206 0.22294 0.22779 0.22926 0.23087 0.23280 0.23415 0.23686 0.23964 0.24179 0.24409 0.24658 0.24913 0.25317 0.25543 0.25740 0.25909 0.26442 0.26892 0.27019 0.27160 0.27392 0.28040 0.28099 0.28557 0.28728 0.29049 0.29212 0.29317 0.29428 0.29589 0.30012 0.30509 0.30620 0.31340 0.31617 0.31764 0.31828 0.32389 0.32534 0.32836 0.33320 0.33677 0.34283 0.34703 0.34949 0.35325 0.35448 0.36030 0.36665 0.36953 0.37370 0.37752 0.38262 0.38848 0.39798 0.40742 0.41823 0.42405 0.43506 0.44377 0.44550 0.45087 0.45738 0.45989 0.46233 0.46682 0.47488 0.47666 0.48301 0.49440 0.49611 0.50655 0.51902 0.51971 0.52550 0.53101 0.53485 0.55001 0.55218 0.55576 0.57127 0.57500 0.57961 0.58194 0.58605 0.59008 0.59520 0.60171 0.60717 0.61217 0.61853 0.62089 0.62701 0.63039 0.63325 0.64489 0.64890 0.65824 0.65980 0.66703 0.67019 0.67199 0.67736 0.68278 0.68450 0.68865 0.69186 0.69477 0.70044 0.70396 0.70844 0.71926 0.72226 0.72846 0.73239 0.73643 0.73754 0.74348 0.74517 0.75263 0.75366 0.75583 0.76616 0.77608 0.77867 0.78923 0.78945 0.79683 0.81075 0.81464 0.82690 0.83217 0.83846 0.84306 0.84946 0.85164 0.85654 0.85988 0.86196 0.86650 0.87006 0.87508 0.87887 0.88406 0.89142 0.89564 0.89692 0.90168 0.90249 0.91124 0.91552 0.91937 0.92194 0.93421 0.94157 0.94304 0.94788 0.95046 0.95598 0.95949 0.96119 0.96622 0.97477 0.97674 0.98194 0.98928 0.99512 1.00071 1.01046 1.01541 1.01900 1.02288 1.03123 1.03486 1.03668 1.05249 1.05868 1.06788 1.07678 1.08648 1.10102 1.10321 1.10827 1.11159 1.12305 1.13095 1.14071 1.14566 1.15500 1.16795 1.17504 1.18789 1.19278 1.20709 1.21006 1.22856 1.23636 1.24542 1.24929 1.26371 1.27252 1.27519 1.28231 1.30324 1.31431 1.32294 1.33253 1.33956 1.35257 1.35920 1.37745 1.38622 1.40388 1.42266 1.44480 1.45535 1.46080 1.48428 1.49283 1.50530 1.50995 1.52035 1.53557 1.54020 1.55164 1.55891 1.58754 1.59183 1.59694 1.60005 1.60096 1.61119 1.62792 1.63394 1.63694 1.65284 1.65363 1.66092 1.67356 1.67762 1.69769 1.69977 1.70301 1.70880 1.71258 1.71941 1.73254 1.74634 1.75657 1.76411 1.77188 1.77826 1.78875 1.80102 1.80956 1.81345 1.82041 1.82227 1.83680 1.84097 1.86074 1.86242 1.88245 1.88642 1.90286 1.90873 1.92178 1.92982 1.93795 1.94102 1.95293 1.95572 1.96134 1.96814 1.98154 1.98742 1.98871 2.00064 2.01783 2.02572 2.03224 2.05107 2.05928 2.06891 2.07155 2.08660 2.09047 2.10052 2.11977 2.12787 2.13947 2.15272 2.16752 2.17992 2.18979 2.20908 2.22781 2.23727 2.26170 2.26370 2.28399 2.29562 2.30163 2.31167 2.32179 2.33055 2.34309 2.36391 2.37808 2.38186 2.39387 2.40945 2.41720 2.42665 2.43060 2.45602 2.45999 2.47884 2.49115 2.49761 2.50248 2.51607 2.54727 2.55574 2.55887 2.56572 2.58032 2.59146 2.60684 2.61570 2.62627 2.63325 2.64492 2.65738 2.66753 2.69156 2.69573 2.70242 2.71197 2.73609 2.73973 2.76046 2.76463 2.76947 2.77390 2.78341 2.78859 2.79189 2.80548 2.81080 2.81777 2.82527 2.83236 2.83863 2.85270 2.85898 2.87237 2.88319 2.88607 2.89246 2.89870 2.90908 2.92877 2.93122 2.94203 2.94854 2.95459 2.96780 2.98006 2.99011 3.01292 3.01983 3.03380 3.06973 3.08712 3.10583 3.12685 3.13969 3.16303 3.18827 3.19329 3.20363 3.21791 3.23274 3.24801 3.26838 3.32509 3.32962 3.35243 3.38282 3.39301 3.46938 3.47592 3.53322 3.56609 3.57642 3.58276 3.61574 3.62787 3.68411 3.69201 3.72017 3.76205 3.79306 3.80562 3.83317 3.83722 3.85284 3.91025 3.96031 3.97593 3.99208 4.01702 4.08961 4.10136 4.13806 4.15593 4.15684 4.16400 4.23157 4.29611 4.45659 4.48866 4.67304 4.84091 4.84330 4.85332 5.09455 5.16340 5.48232 8.01158 9.79482 9.79850 9.92256 17.36451 17.52952 17.56521 23.57034 23.58357 23.86740 23.87907 23.92145 23.93262 23.95396 23.95910 23.98559 23.99087 24.01377 24.05269 24.07714 24.09870 24.12269 24.18274 24.20489 25.86718 25.90680 26.13200 26.16359 26.20413 26.49036 26.69326 26.74065 26.98389 35.51349 35.57531 35.70469 35.71602 189.19519 215.78885 215.79298 215.94141 1-A. -2.8084 -4.2480 0.2169 5.0970 -193.2164 -179.1870 -160.6915 8.2926 4.0378 4.2928 -15.5181 -1.4887 17.0068 8.2926 4.0378 4.2928 -36.0944 -3.8431 -7.8341 -28.8619 -64.8071 41.9925 -0.7355 -9.0738 -17.1913 0.3045 -8881.6192 -4656.1418 -1179.5314 122.6831 352.7805 46.5588 6.7008 32.9856 -3.9112 -2245.5962 -1569.1086 -928.3548 -15.2938 -73.3835 15.9465 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.6326999999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;2;3;5;6;7;8;4;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nCl0Cl0Cl0S0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.497,-.897,1.4222;-4.7974,-2.7962,.666;3.8816,-3.5485,-.3613;-1.309,3.2041,-.3;2.2902,2.1245,.8877;.1209,1.0455,-.8627;2.9734,2.7948,-.0769;4.3257,1.3302,.9847;.8814,2.3844,1.121;-2.3956,2.3226,-1.5071;.0078,2.039,-.0834;-3.0079,1.0548,-.9727;-3.9,1.0859,.1041;-2.6892,-.1786,-1.546;1.0275,-.0061,-.6865;-4.4561,-.0858,.6093;-3.2403,-1.3616,-1.0592;3.1125,1.2567,1.508;.8448,-1.0037,.2857;2.0969,-.1574,-1.5806;-4.1117,-1.2991,.0207;1.7062,-2.0917,.3894;2.9766,-1.2263,-1.485;2.7715,-2.1836,-.4961;4.1873,2.2827,.0201;.7608,3.4355,1.39;.5613,1.7826,1.9742;-1.8117,2.1379,-2.4079;-3.1591,3.0692,-1.738;-4.1608,2.0333,.5641;-1.9918,-.2216,-2.3736;-5.143,-.0549,1.4458;-2.9803,-2.3143,-1.5034;2.7837,.6069,2.3039;2.2384,.5956,-2.346;1.5462,-2.8429,1.1512;3.8102,-1.3112,-2.1703;4.9948,2.6035,-.6202; 0.000000 4.761599 0.000000 5.420694 8.771973 0.000000 4.521500 7.007566 8.517206 0.000000 4.145334 8.631212 6.022909 3.940845 0.000000 3.062058 6.425434 5.958136 2.649603 2.988991 0.000000 5.283961 9.601944 6.414283 4.307659 1.358819 3.437178 0.000000 5.330113 10.018006 5.080441 6.075427 2.187077 4.601526 2.258431 0.000000 3.571857 7.700334 6.811608 2.736597 1.451489 2.511232 2.445394 3.604567 0.000000 4.748823 6.057499 8.670970 1.847935 5.266051 2.894632 5.576265 7.236666 4.201167 0.000000 3.337928 6.857948 6.804688 1.771486 2.481880 1.267734 3.060390 4.504119 1.527459 2.807809 0.000000 3.981157 4.551728 8.308356 2.821019 5.716217 3.130709 6.293298 7.595260 4.612817 1.505897 3.294519 0.000000 4.153273 4.023928 9.069071 3.370962 6.325475 4.135722 7.084967 8.276281 5.057864 2.527592 4.026733 1.398767 0.000000 3.759291 4.023648 7.479012 3.859995 6.001801 3.140376 6.562330 7.608500 5.141115 2.518602 3.785587 1.396885 2.405798 0.000000 2.750356 6.598773 4.560762 3.989144 2.934614 1.399574 3.464554 3.931497 3.000492 4.220604 2.363435 4.182254 5.108582 3.818664 0.000000 4.122273 2.732356 9.080153 4.642709 7.104644 4.939198 7.997888 8.903115 5.903625 3.811205 4.992113 2.429235 1.391919 2.788489 5.635140 0.000000 3.728141 2.731105 7.482717 5.015177 6.821311 4.138937 7.539958 8.286588 5.981192 3.806262 4.802792 2.429118 2.789097 1.392981 4.493369 2.426833 0.000000 4.204092 8.927644 5.213035 5.158571 1.346886 3.822934 2.212923 1.323251 2.529710 6.369196 3.575457 6.607118 7.153720 6.711710 3.279927 7.739127 7.335167 0.000000 1.761709 5.932383 4.014572 4.763080 3.498152 2.458088 4.369282 4.248757 3.489730 4.977806 3.177224 4.545779 5.187760 4.065140 1.404889 5.389510 4.315690 3.427210 0.000000 4.036337 7.716350 4.021347 4.953692 3.367018 2.422158 3.427084 3.709604 3.903460 5.132068 3.380834 5.281781 6.351909 4.786255 1.402108 6.909551 5.496135 3.545508 2.401403 0.000000 3.897696 1.768630 8.312599 5.313793 7.311452 4.918609 8.183402 8.889990 6.301570 4.289014 5.303211 2.783175 2.395806 2.394519 5.346332 1.391703 1.389065 7.806001 4.972410 6.512618 0.000000 2.710801 6.547578 2.723605 6.132871 4.285552 3.731421 5.069636 4.350355 4.609926 6.317276 4.491234 5.829120 6.450488 5.169714 2.442992 6.484297 5.205738 3.800114 1.391631 2.788362 5.883270 0.000000 4.541643 8.217513 2.733897 6.276825 4.162776 3.701834 4.260525 3.802001 4.921250 6.438619 4.630403 6.424930 7.426959 5.762210 2.434285 7.805877 6.232956 3.891264 2.780191 1.387662 7.246864 2.424089 0.000000 4.002329 7.682092 1.764470 6.761354 4.550465 4.193754 5.000143 4.117725 5.201422 6.930149 5.063506 6.641942 7.453803 5.911158 2.796360 7.606604 6.093794 3.996104 2.390728 2.395149 6.959032 1.388293 1.391567 0.000000 5.832600 10.341113 5.851661 5.582148 2.092038 4.341160 1.321063 1.362640 3.485898 6.757864 4.187880 7.366408 8.175824 7.469738 3.965153 8.981400 8.343599 2.102797 4.695004 3.589753 9.038971 5.042605 4.005546 4.713755 0.000000 4.511462 8.381662 7.847459 2.682109 2.076096 3.346069 2.730920 4.159894 1.091629 4.426601 2.165193 5.045099 5.375593 5.795162 4.028319 6.342332 6.709675 3.208069 4.575224 4.849582 6.930525 5.696062 5.908292 6.258997 3.866076 0.000000 2.933424 7.168939 6.700726 3.269679 2.070403 2.964051 3.324103 3.918426 1.092025 4.599441 2.146149 4.685452 4.887353 5.177276 3.239776 5.525285 5.791406 2.646230 3.270304 4.331076 5.928767 4.339696 5.182034 5.169006 4.149266 1.764390 0.000000 5.060517 6.535169 8.302859 2.415110 5.261871 2.704797 5.363102 7.059027 4.446051 1.089239 2.953633 2.159513 3.431886 2.622711 3.952331 4.587038 4.013275 6.352908 4.917540 4.607615 4.795898 6.171759 5.924340 6.583037 6.473401 4.767187 4.996092 0.000000 5.727550 6.547294 9.760182 2.347124 6.122247 3.952202 6.359413 8.152235 4.996883 1.092582 3.718660 2.160227 2.806442 3.287218 5.300056 4.140855 4.483315 7.290770 6.059329 6.169381 4.804454 7.404927 7.494172 8.019155 7.594684 5.028350 5.410903 1.769617 0.000000 4.769301 4.872303 9.833265 3.201661 6.459812 4.620025 7.203333 8.525947 5.085029 2.736724 4.218625 2.156052 1.084906 3.392668 5.713254 2.140050 3.873971 7.375348 5.861486 6.968319 3.376673 7.174148 8.109662 8.183106 8.369561 5.183701 4.934587 3.789718 2.715977 0.000000 4.135097 4.872367 7.043757 4.062119 5.871590 2.889930 6.247099 7.320950 5.220995 2.717809 3.788613 2.150337 3.389708 1.083154 3.465351 3.871555 2.141583 6.580743 3.966108 4.165343 3.374630 4.980676 5.146266 5.483012 7.083948 5.925830 5.425756 2.366519 3.549069 4.291745 0.000000 4.721776 2.870973 9.844556 5.326231 7.766241 5.852292 8.735883 9.580571 6.507626 4.681944 5.766626 3.411712 2.155613 3.871383 6.528725 1.082903 3.406335 8.359319 6.172564 7.847665 2.154648 7.223378 8.711523 8.422726 9.723794 6.858626 6.016250 5.545897 4.881921 2.470316 4.954437 0.000000 4.090792 2.870662 7.064911 5.890099 7.293697 4.616919 7.973928 8.535196 6.624018 4.673561 5.467722 3.410701 3.871867 2.155879 4.696488 3.406945 1.082796 7.677399 4.421522 5.516820 2.152630 5.059199 6.055443 5.840739 8.650284 7.444927 6.435931 4.690954 5.391584 4.956726 2.472624 4.298881 0.000000 3.715136 8.469846 5.057294 5.502330 2.133605 4.160586 3.238960 2.154314 2.859620 6.655278 3.931377 6.669279 7.052706 6.737329 3.521733 7.467700 7.174571 1.078764 3.228999 4.018089 7.509511 3.479793 4.213510 3.953168 3.161331 3.595576 2.535732 6.757459 7.597183 7.299873 6.735790 8.000474 7.500157 0.000000 4.889726 8.371330 4.879806 4.855259 3.577243 2.624142 3.244290 3.998712 4.130544 5.015962 3.489713 5.442389 6.627457 5.051766 2.140596 7.349400 5.958402 4.006787 3.380134 1.082997 7.036670 3.871323 2.146068 3.380879 3.498997 4.919933 4.783885 4.334270 5.968342 7.175311 4.308441 8.323821 6.034191 4.681740 0.000000 2.834538 6.362303 2.870541 6.842782 5.029751 4.605137 5.943823 5.016834 5.269504 7.020430 5.265352 6.359416 6.796523 5.684365 3.419624 6.627360 5.476327 4.403141 2.150295 3.870122 5.972684 1.081786 3.407238 2.156337 5.875988 6.331831 4.800282 6.982189 8.089533 7.529361 5.640289 7.252930 5.273974 3.842090 4.953060 0.000000 5.624039 9.183739 2.878013 7.077519 4.844151 4.568891 4.684228 4.146936 5.750520 7.221906 5.480626 7.315579 8.388462 6.626811 3.412997 8.806742 7.137673 4.539940 3.862625 2.148125 8.219320 3.404105 1.082445 2.154750 4.225705 6.671274 6.107703 6.599889 8.242927 9.066383 5.906881 9.737285 6.896439 4.975083 2.477366 4.301683 0.000000 6.825293 11.256075 6.257245 6.340395 3.133326 5.122591 2.101858 2.155108 4.472129 7.448734 5.047461 8.158758 9.052363 8.224408 4.749101 9.902696 9.150518 3.144199 5.572657 4.116183 9.928211 5.820566 4.414567 5.279704 1.079301 4.760239 5.201959 7.052794 8.243326 9.249496 7.737419 10.682265 9.410956 4.174359 3.822024 6.685384 4.373935 0.000000 C17H13Cl3N4S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.6326999999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;2;3;5;6;7;8;4;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nCl0Cl0Cl0S0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5232,.9133,-1.4382;-4.9325,2.5424,-.6785;3.6819,3.7977,.4008;-1.0958,-3.2512,.2271;2.4373,-1.9433,-.929;.2003,-1.0188,.8245;3.1554,-2.5842,.0301;4.4221,-1.0277,-1.0058;1.0475,-2.2837,-1.1726;-2.2381,-2.4521,1.4401;.1499,-2.0069,.0319;-2.9228,-1.2162,.9191;-3.807,-1.2863,-.1624;-2.6807,.0263,1.5098;1.0431,.0873,.6663;-4.43,-.1433,-.6551;-3.2995,1.1807,1.0356;3.2089,-1.0198,-1.5341;.8052,1.0849,-.2938;2.0979,.2904,1.5675;-4.1612,1.0804,-.0493;1.6005,2.2237,-.3793;2.9126,1.411,1.49;2.6547,2.3674,.5126;4.3369,-1.9994,-.0543;.991,-3.3364,-1.4557;.6956,-1.6909,-2.0195;-1.67,-2.2448,2.346;-2.9565,-3.246,1.6576;-4.0089,-2.2414,-.6358;-1.9905,.0999,2.3413;-5.1105,-.2042,-1.4953;-3.0987,2.1412,1.4933;2.8451,-.3804,-2.3231;2.281,-.4629,2.3238;1.399,2.9739,-1.1321;3.7368,1.5365,2.1804;5.1595,-2.2798,.5857; 0.2325333 0.1259626 0.0926906 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= 668 668 668 668 668 MxSgAt= 38 MxSgA2= 38. 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= 660 RedAO= T EigKep= 1.17D-06 NBF= 660 NBsUse= 657 1.00D-06 EigRej= 9.69D-07 NBFU= 657 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= 668 667 667 667 668 MxSgAt= 38 MxSgA2= 38. 1 -1.10490840e+00 -1.67130039e+00 8.53208326e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 17 17 17 16 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.010780733 0.000018805 0.010585300 -0.004760104 -0.012980141 0.006018069 0.009146778 -0.011822107 0.001128906 -0.002360392 0.012406366 0.002531475 -0.009651678 -0.000055958 0.007171301 -0.002099567 -0.002325984 -0.008484139 0.000593133 0.012921678 -0.013698675 0.012745815 -0.007897968 0.003099627 -0.005457747 0.003582793 0.005637375 -0.003682770 -0.000368930 -0.006671931 0.000374488 0.004126808 0.003334103 -0.001108095 0.001168825 -0.002138979 -0.001861402 0.003561811 0.002665417 0.002118910 -0.000843053 -0.004600855 0.001638969 -0.000731629 -0.001525187 -0.002931011 0.001155331 0.004163336 0.001459583 -0.003637950 -0.003354360 -0.007110313 -0.007537545 0.014750168 0.004539931 -0.002559117 -0.003202959 0.001709820 0.001547492 -0.004836011 0.002286689 0.006061083 -0.002781068 -0.000958066 -0.003816285 0.003659477 0.003115676 0.000808732 -0.004325155 -0.004493642 0.005515618 -0.000417340 0.016465661 0.001756018 -0.009478955 0.000582002 0.001057165 -0.000510162 -0.000008288 -0.001411347 0.000451295 0.000940831 -0.000453321 0.000355190 -0.000797475 0.000754621 0.000767139 -0.000092545 0.001204584 0.000221499 0.000856665 0.000450454 -0.000551164 -0.000606158 -0.000636369 0.000936358 0.000026421 -0.001270648 0.000035444 -0.000891159 -0.000027582 -0.000440068 -0.000379044 0.001135983 -0.000228912 -0.000114146 -0.000332155 0.000418121 0.001139641 -0.000674748 -0.000263495 0.000403322 0.000148670 -0.000420186 0.016465661 0.005018033 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2653.81019740046 -2653.81020507057 -0.000007670117 -2653.81020509267 -0.000000022097 -2653.81020512909 -0.000000036416 -2653.81020513266 -0.000000003568 -2653.81020513324 -0.000000000586 -2653.81020513349 -0.000000000252 -2653.81020513350 -0.000000000006 -2653.81020513327 0.000000000233 -2653.81020513 9 2.646230176509e+03 -1.183436406835e+04 3.747748636421e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830198572 LenY= 2829728662 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) PT105920S 2021-07-24T19:07:44.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 Cl Cl Cl S N N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H 0.561696 0.335967 0.401713 0.018657 0.395070 0.406235 -0.296760 -0.149327 -0.755145 -0.826833 0.103115 1.076476 -0.998471 0.246428 -0.738788 -1.012820 -1.216833 -0.159482 -0.611759 -0.102891 1.242919 -0.378304 -0.648383 0.647351 -0.103287 0.229861 0.271403 0.233837 0.242167 0.161846 0.154294 0.174960 0.173818 0.205847 0.172685 0.189522 0.179685 0.173533 -0.00000 -101.56248 -101.56044 -101.55698 -88.87110 -14.41391 -14.34970 -14.32929 -14.31767 -10.27372 -10.24936 -10.24814 -10.24500 -10.24317 -10.23983 -10.23643 -10.22835 -10.21292 -10.20017 -10.19459 -10.19352 -10.19089 -10.18770 -10.18603 -10.18482 -10.18317 -9.47743 -9.47497 -9.47161 -7.95752 -7.24198 -7.23949 -7.23600 -7.23228 -7.23183 -7.22983 -7.22954 -7.22657 -7.22622 -5.92121 -5.91700 -5.91215 -1.09566 -0.97344 -0.91992 -0.90686 -0.89648 -0.87777 -0.85819 -0.85210 -0.83615 -0.81092 -0.77468 -0.76216 -0.75877 -0.73900 -0.73205 -0.67499 -0.64163 -0.63323 -0.62757 -0.62367 -0.61543 -0.59181 -0.57009 -0.55767 -0.52657 -0.51841 -0.50864 -0.49977 -0.48946 -0.48647 -0.46750 -0.46234 -0.46012 -0.45041 -0.44477 -0.44253 -0.43552 -0.43163 -0.42673 -0.42076 -0.41468 -0.40194 -0.39703 -0.38906 -0.38240 -0.37180 -0.36474 -0.35638 -0.34767 -0.34642 -0.33430 -0.33389 -0.32672 -0.32166 -0.32055 -0.30905 -0.30188 -0.29817 -0.28455 -0.27079 -0.26639 -0.25935 -0.24669 -0.23075 -0.04641 -0.03535 -0.03380 -0.02450 -0.02119 -0.01286 -0.00975 0.00024 0.00484 0.00904 0.01229 0.01494 0.02218 0.02408 0.02559 0.02835 0.03450 0.03644 0.04135 0.04490 0.04923 0.05087 0.05331 0.05956 0.06174 0.06450 0.06761 0.07298 0.07313 0.07625 0.08072 0.08149 0.08448 0.08715 0.09291 0.09958 0.10074 0.10432 0.10537 0.10946 0.11059 0.11573 0.11741 0.11961 0.12108 0.12549 0.13026 0.13291 0.13594 0.13771 0.13952 0.14100 0.14508 0.14869 0.15079 0.15399 0.15471 0.15883 0.16128 0.16810 0.16876 0.17144 0.17495 0.17611 0.17930 0.18195 0.18518 0.18740 0.18877 0.19041 0.19211 0.19527 0.19741 0.20265 0.20396 0.20657 0.20795 0.21003 0.21109 0.21531 0.21969 0.22155 0.22420 0.22619 0.22739 0.22915 0.23329 0.23523 0.23844 0.23948 0.24083 0.24128 0.24519 0.24710 0.24955 0.25124 0.25561 0.25987 0.26128 0.26609 0.26741 0.27062 0.27361 0.27600 0.28179 0.28314 0.28555 0.28672 0.28865 0.29060 0.29357 0.29757 0.30559 0.30729 0.30857 0.31284 0.31437 0.31844 0.32165 0.32505 0.32592 0.32844 0.33082 0.33583 0.34144 0.34642 0.35164 0.35272 0.35724 0.35872 0.36602 0.36826 0.37131 0.37553 0.38572 0.39397 0.40322 0.41225 0.42174 0.43254 0.43459 0.43743 0.44383 0.45054 0.45159 0.45401 0.46225 0.46360 0.47248 0.47828 0.48652 0.48987 0.50219 0.51615 0.51754 0.52118 0.52712 0.52888 0.54180 0.54942 0.55424 0.56379 0.57005 0.57233 0.57530 0.57995 0.58334 0.58575 0.59405 0.60580 0.60911 0.61214 0.61808 0.62536 0.62750 0.63247 0.63568 0.63874 0.65002 0.65447 0.65708 0.66440 0.66579 0.66971 0.67672 0.67854 0.68337 0.68601 0.69408 0.70157 0.70500 0.70695 0.71430 0.71516 0.72369 0.72583 0.72791 0.73350 0.73814 0.74579 0.74809 0.75295 0.75701 0.76336 0.77152 0.77524 0.78060 0.79134 0.79754 0.80629 0.81089 0.82293 0.82985 0.83330 0.84262 0.84306 0.85005 0.85276 0.85609 0.86181 0.86293 0.86459 0.87175 0.87399 0.87855 0.88247 0.88754 0.89054 0.89558 0.89973 0.90190 0.90430 0.91315 0.91400 0.92511 0.93250 0.93827 0.93993 0.94252 0.94633 0.95275 0.95957 0.96463 0.96468 0.96899 0.97035 0.98022 0.98879 0.99343 0.99691 1.00532 1.01013 1.01732 1.01920 1.02653 1.02832 1.04005 1.04427 1.06287 1.07003 1.07521 1.08830 1.09276 1.09621 1.10272 1.10701 1.11918 1.12882 1.13334 1.14365 1.15894 1.16151 1.17575 1.18521 1.18966 1.19735 1.21643 1.22294 1.23157 1.23261 1.24941 1.25652 1.26882 1.27544 1.29024 1.30124 1.31493 1.32504 1.33233 1.33712 1.34487 1.36109 1.36885 1.39851 1.41079 1.43959 1.45027 1.46326 1.47800 1.48441 1.49895 1.50128 1.51386 1.52416 1.53131 1.54395 1.54766 1.57353 1.57939 1.58302 1.58537 1.58756 1.59483 1.62024 1.62074 1.62989 1.64125 1.64413 1.64663 1.66271 1.66542 1.68717 1.69179 1.69550 1.69772 1.70450 1.70587 1.71713 1.73829 1.74362 1.74969 1.76177 1.77000 1.77345 1.79648 1.79804 1.80007 1.80779 1.81446 1.82158 1.83572 1.84915 1.85248 1.86740 1.87427 1.89515 1.90078 1.91074 1.91769 1.92758 1.93133 1.93984 1.94254 1.95623 1.96482 1.96837 1.97491 1.97677 1.97884 1.99942 2.01568 2.02087 2.03685 2.04832 2.05611 2.06056 2.07080 2.08526 2.08937 2.10998 2.11490 2.11944 2.14607 2.15364 2.17494 2.18685 2.19803 2.21801 2.22304 2.24726 2.24969 2.27464 2.29037 2.29495 2.29953 2.30509 2.31868 2.32993 2.34811 2.36194 2.36810 2.37517 2.40077 2.40107 2.41302 2.41613 2.44274 2.45225 2.46542 2.47782 2.48113 2.48769 2.50179 2.53571 2.54003 2.54652 2.55806 2.56263 2.57166 2.58742 2.59527 2.61026 2.61822 2.62741 2.63824 2.64403 2.66504 2.67787 2.67969 2.68918 2.71466 2.72430 2.74343 2.74620 2.76132 2.76466 2.77007 2.77702 2.78707 2.79416 2.79764 2.81080 2.81741 2.81978 2.83204 2.83651 2.85083 2.85553 2.85935 2.87177 2.87825 2.88592 2.89725 2.90976 2.91247 2.92289 2.93743 2.93890 2.95175 2.95996 2.97016 2.98547 2.99648 3.01873 3.04536 3.07199 3.09242 3.10316 3.11760 3.13894 3.15905 3.17028 3.17685 3.19098 3.20809 3.21518 3.23742 3.29121 3.29815 3.32625 3.36105 3.37777 3.44039 3.44902 3.51775 3.54060 3.55152 3.57293 3.59184 3.60621 3.67110 3.67221 3.70415 3.73736 3.78813 3.79312 3.80856 3.81264 3.83099 3.89061 3.93947 3.96060 3.98165 3.99460 4.07999 4.08406 4.11812 4.14685 4.15266 4.15446 4.19121 4.28331 4.45248 4.46917 4.64806 4.81096 4.82715 4.83928 5.06183 5.11881 5.43953 7.99359 9.78171 9.78287 9.89062 17.35879 17.52778 17.55438 23.55954 23.57123 23.83642 23.86704 23.89496 23.90546 23.92616 23.93252 23.95548 23.97420 23.98191 24.01933 24.05071 24.07280 24.09731 24.15590 24.17612 25.86271 25.89051 26.11217 26.13446 26.14715 26.42056 26.65122 26.68026 26.89726 35.49562 35.53536 35.67642 35.68769 189.17555 215.77480 215.77638 215.90476 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 Cl Cl Cl S N N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H 0.540831 0.374045 0.394540 -0.025311 0.431559 0.400212 -0.346284 -0.181525 -0.768750 -0.826214 0.138200 0.997415 -0.976695 0.290771 -0.645193 -0.928946 -1.101391 -0.137251 -0.610730 -0.108711 1.080559 -0.405924 -0.727793 0.626437 -0.068973 0.230596 0.264468 0.233470 0.241807 0.163943 0.157943 0.178844 0.177280 0.202245 0.177126 0.193420 0.184913 0.179065 -0.00000 -9.44922042e-01 -1.54939196e+00 4.70590450e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.4018 -3.9382 0.1196 4.6143 -196.9811 -180.1109 -161.2565 9.7253 3.3273 3.2028 -17.5316 -0.6614 18.1930 9.7253 3.3273 3.2028 -46.8041 -1.8528 -9.0562 -34.4831 -74.2914 38.7906 8.0166 -7.6243 -14.4838 -3.6615 -10080.0895 -4774.7709 -1105.2231 153.1492 401.1779 48.0449 -11.1529 26.0989 -5.4983 -2410.1868 -1701.7752 -930.4786 -22.9576 -64.9104 13.7711 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -2653.8102051 8.24E-9 5.32E-6 -12.1020813,-1.3388794,13.4409607,-7.9716337,-2.6339646,2.3821002 C01 [X(C17H13Cl3N4S1)] -1.0354598 1.4894433 -0.0713393 0.000000175 -0.000000249 -0.000001106 0.000003591 -0.000010865 -0.000001056 0.000006726 0.000005728 -0.000007397 -0.000004813 -0.000000951 0.000008564 0.000002008 -0.000003387 -0.000001515 0.000014141 -0.000002615 0.000014480 -0.000002958 0.000010584 0.000005320 0.000002134 0.000007657 0.000003783 -0.000003528 0.000002117 -0.000000584 -0.000007536 0.000000299 -0.000003257 0.000001073 -0.000001034 -0.000009689 -0.000001216 -0.000002380 0.000003900 -0.000002426 -0.000007356 0.000003657 -0.000000176 0.000000227 -0.000001340 -0.000018494 0.000007353 0.000004346 0.000001016 -0.000008288 0.000002750 -0.000001108 -0.000008247 0.000002419 -0.000000511 0.000003424 -0.000003918 0.000009730 0.000000108 -0.000008758 0.000002087 0.000007431 -0.000003842 0.000006738 -0.000003578 -0.000005247 0.000002548 -0.000000291 -0.000001186 0.000003968 0.000003296 -0.000002000 0.000002229 0.000007865 -0.000007596 -0.000012466 -0.000002993 0.000001883 -0.000002898 -0.000001709 0.000005204 0.000001258 -0.000003128 0.000003180 -0.000003903 0.000000935 0.000003887 -0.000003983 -0.000004295 0.000004978 -0.000001945 -0.000007630 0.000004427 -0.000000703 -0.000000107 0.000000365 0.000001583 -0.000009756 0.000001744 0.000004143 -0.000001830 -0.000002915 0.000002005 0.000000031 -0.000001669 -0.000001313 0.000006079 -0.000001728 0.000005397 0.000000476 -0.000005934 0.000001139 0.000008779 -0.000005319 -0.000003711 0.000008301 0.000001169 398.6326999999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;2;3;5;6;7;8;4;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nCl0Cl0Cl0S0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.497,-.897,1.4222;-4.7974,-2.7962,.666;3.8816,-3.5485,-.3613;-1.309,3.2041,-.3;2.2902,2.1245,.8877;.1209,1.0455,-.8627;2.9734,2.7948,-.0769;4.3257,1.3302,.9847;.8814,2.3844,1.121;-2.3956,2.3226,-1.5071;.0078,2.039,-.0834;-3.0079,1.0548,-.9727;-3.9,1.0859,.1041;-2.6892,-.1786,-1.546;1.0275,-.0061,-.6865;-4.4561,-.0858,.6093;-3.2403,-1.3616,-1.0592;3.1125,1.2567,1.508;.8448,-1.0037,.2857;2.0969,-.1574,-1.5806;-4.1117,-1.2991,.0207;1.7062,-2.0917,.3894;2.9766,-1.2263,-1.485;2.7715,-2.1836,-.4961;4.1873,2.2827,.0201;.7608,3.4355,1.39;.5613,1.7826,1.9742;-1.8117,2.1379,-2.4079;-3.1591,3.0692,-1.738;-4.1608,2.0333,.5641;-1.9918,-.2216,-2.3736;-5.143,-.0549,1.4458;-2.9803,-2.3143,-1.5034;2.7837,.6069,2.3039;2.2384,.5956,-2.346;1.5462,-2.8429,1.1512;3.8102,-1.3112,-2.1703;4.9948,2.6035,-.6202; Gaussian 16 GINC-CIBELES09 PAULAPLA Optimization imibenconazole_trans CONF1 octanol EM64L-G16RevC.01 108 C1[X(C17H13Cl3N4S)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.6326999999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;2;3;5;6;7;8;4;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nCl0Cl0Cl0S0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.497,-.897,1.4222;-4.7974,-2.7962,.666;3.8816,-3.5485,-.3613;-1.309,3.2041,-.3;2.2902,2.1245,.8877;.1209,1.0455,-.8627;2.9734,2.7948,-.0769;4.3257,1.3302,.9847;.8814,2.3844,1.121;-2.3956,2.3226,-1.5071;.0078,2.039,-.0834;-3.0079,1.0548,-.9727;-3.9,1.0859,.1041;-2.6892,-.1786,-1.546;1.0275,-.0061,-.6865;-4.4561,-.0858,.6093;-3.2403,-1.3616,-1.0592;3.1125,1.2567,1.508;.8448,-1.0037,.2857;2.0969,-.1574,-1.5806;-4.1117,-1.2991,.0207;1.7062,-2.0917,.3894;2.9766,-1.2263,-1.485;2.7715,-2.1836,-.4961;4.1873,2.2827,.0201;.7608,3.4355,1.39;.5613,1.7826,1.9742;-1.8117,2.1379,-2.4079;-3.1591,3.0692,-1.738;-4.1608,2.0333,.5641;-1.9918,-.2216,-2.3736;-5.143,-.0549,1.4458;-2.9803,-2.3143,-1.5034;2.7837,.6069,2.3039;2.2384,.5956,-2.346;1.5462,-2.8429,1.1512;3.8102,-1.3112,-2.1703;4.9948,2.6035,-.6202; Optimization imibenconazole_trans CONF1 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 35 35 32 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 13.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/imibenconazole_trans/octanol/CONF1/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 3 4 4 5 5 5 6 6 7 8 8 9 9 9 10 10 10 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 20 22 22 23 23 25 19 21 24 10 11 7 9 18 11 15 25 18 25 11 26 27 12 28 29 13 14 16 30 17 31 19 20 21 32 21 33 34 22 23 35 24 36 24 37 38 1.7617 1.7686 1.7645 1.8479 1.7715 1.3588 1.4515 1.3469 1.2677 1.3996 1.3211 1.3233 1.3626 1.5275 1.0916 1.092 1.5059 1.0892 1.0926 1.3988 1.3969 1.3919 1.0849 1.393 1.0832 1.4049 1.4021 1.3917 1.0829 1.3891 1.0828 1.0788 1.3916 1.3877 1.083 1.3883 1.0818 1.3916 1.0824 1.0793 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 10 7 7 9 11 5 18 5 5 5 11 11 26 4 4 4 12 12 28 4 4 6 10 10 13 12 12 16 12 12 17 6 6 19 13 13 21 14 14 21 5 5 8 1 1 15 15 15 23 2 2 16 19 19 24 20 20 24 3 3 22 7 7 8 4 5 5 5 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 11 9 18 18 15 25 25 11 26 27 26 27 27 12 28 29 28 29 29 6 9 9 13 14 14 16 30 30 17 31 31 19 20 20 21 32 32 21 33 33 8 34 34 15 22 22 23 35 35 16 17 17 24 36 36 24 37 37 22 23 23 8 38 38 101.7275 120.9172 109.7441 129.338 124.6949 102.6304 103.0448 112.8205 108.6177 108.1447 110.4155 108.8946 107.8018 114.1333 107.8122 102.884 111.6314 111.4831 108.4018 120.4327 111.8904 127.6565 120.9158 120.3273 118.7567 121.0286 119.9446 119.0246 121.0786 119.703 119.2126 122.4439 119.6598 117.6314 118.7859 120.6437 120.5704 118.7915 120.5864 120.6132 109.9841 122.8062 127.2062 120.1622 118.0825 121.7547 121.5178 118.3767 120.0943 119.1898 119.2574 121.5526 118.6326 120.2513 121.1149 119.0393 120.3327 120.628 119.0285 119.5833 121.388 114.5965 121.9188 123.4848 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 11 11 11 10 10 9 18 7 7 7 18 18 18 7 7 9 9 15 15 11 11 5 5 25 25 18 18 5 5 26 26 27 27 4 4 28 28 29 29 10 10 14 14 10 10 13 13 12 12 30 30 12 12 31 31 6 6 20 20 6 6 19 19 13 13 32 32 14 14 33 33 1 1 15 15 15 15 35 35 19 19 36 36 20 20 37 37 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 10 10 10 11 11 7 7 9 9 9 9 9 9 18 18 18 18 11 11 15 15 25 25 18 18 25 25 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 12 28 29 6 9 25 25 11 26 27 11 26 27 8 34 8 34 4 9 19 20 8 38 5 34 7 38 4 6 4 6 4 6 13 14 13 14 13 14 16 30 16 30 17 31 17 31 21 32 21 32 21 33 21 33 1 22 1 22 23 35 23 35 2 17 2 17 2 16 2 16 24 36 24 36 24 37 24 37 3 23 3 23 3 22 3 22 64.9758 -59.6508 -174.0839 11.9698 -166.5098 -179.7055 0.0218 62.9244 -59.8342 -176.5708 -116.7437 120.4976 3.7611 0.0488 -179.3126 179.7463 0.3849 -172.4177 5.8002 74.4595 -111.5954 -0.0862 179.9371 -0.0942 179.2319 0.1154 -179.9083 -142.1097 39.5462 -20.3609 161.295 97.8156 -80.5285 63.5677 -116.27 -173.8672 6.2952 -52.4662 127.6962 -179.2966 0.1473 0.5436 179.9874 179.6216 0.5038 -0.2194 -179.3373 -0.1619 179.7485 -179.6108 0.2996 -0.4758 -179.3991 178.6462 -0.277 -4.7134 175.588 -178.7749 1.5266 -176.5084 4.7071 -2.275 178.9404 179.2987 -0.5622 -0.6118 179.5273 -178.9843 0.8765 -0.0613 179.7995 -179.6778 -0.0713 0.0268 179.6333 1.4522 -178.4814 -179.7838 0.2826 179.258 -0.9169 -0.345 179.4802 -179.9818 0.1939 -0.0484 -179.8726 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00421 0.00456 0.00743 0.00896 0.00989 0.01473 0.01573 0.01704 0.01710 0.01743 0.01782 0.01923 0.02061 0.02219 0.02290 0.02373 0.02465 0.02559 0.02574 0.02636 0.02708 0.02859 0.02894 0.02911 0.03056 0.03637 0.03698 0.04427 0.04868 0.05073 0.05622 0.05870 0.06943 0.07285 0.09144 0.09197 0.10895 0.11217 0.11227 0.11544 0.11669 0.11694 0.11870 0.12211 0.12223 0.12599 0.13014 0.14147 0.14859 0.15140 0.15328 0.15461 0.16549 0.17435 0.17973 0.18091 0.18326 0.19245 0.19341 0.19459 0.19988 0.20523 0.21305 0.23237 0.23663 0.23876 0.24540 0.24954 0.25300 0.25388 0.25508 0.27605 0.29348 0.31653 0.32788 0.33654 0.33711 0.34103 0.34531 0.34895 0.35532 0.35841 0.35941 0.36042 0.36139 0.36214 0.36353 0.36915 0.37169 0.37233 0.37576 0.40305 0.41216 0.42047 0.42283 0.44538 0.44823 0.46314 0.46328 0.46357 0.47420 0.49900 0.50322 0.50588 0.54168 0.55805 0.57797 0.80401 Angle between quadratic step and forces= 68.07 degrees. 1 2 0.00032535 0.00000003 0.00000002 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 3.32915 3.34223 3.33436 3.49209 3.34762 2.56780 2.74292 2.54525 2.39567 2.64481 2.49645 2.50058 2.57502 2.88648 2.06288 2.06363 2.84573 2.05836 2.06468 2.64329 2.63973 2.63035 2.05017 2.63235 2.04687 2.65486 2.64960 2.62994 2.04639 2.62495 2.04619 2.03857 2.62980 2.62230 2.04657 2.62349 2.04428 2.62968 2.04552 2.03958 1.77548 2.11040 1.91540 2.25737 2.17634 1.79124 1.79847 1.96909 1.89574 1.88748 1.92711 1.90057 1.88150 1.99200 1.88168 1.79566 1.94834 1.94575 1.89197 2.10195 1.95286 2.22803 2.11038 2.10011 2.07270 2.11235 2.09343 2.07737 2.11322 2.08921 2.08065 2.13705 2.08846 2.05306 2.07320 2.10563 2.10435 2.07330 2.10463 2.10510 1.91958 2.14337 2.22017 2.09723 2.06093 2.12502 2.12089 2.06606 2.09604 2.08026 2.08143 2.12149 2.07053 2.09878 2.11385 2.07763 2.10020 2.10536 2.07744 2.08712 2.11862 2.00009 2.12788 2.15522 1.13404 -1.04110 -3.03834 0.20891 -2.90614 -3.13645 0.00038 1.09824 -1.04430 -3.08174 -2.03756 2.10308 0.06564 0.00085 -3.12960 3.13717 0.00672 -3.00926 0.10123 1.29956 -1.94771 -0.00150 3.14049 -0.00164 3.12819 0.00201 -3.13999 -2.48028 0.69021 -0.35537 2.81513 1.70720 -1.40549 1.10947 -2.02929 -3.03456 0.10987 -0.91571 2.22872 -3.12932 0.00257 0.00949 3.14137 3.13499 0.00879 -0.00383 -3.13003 -0.00283 3.13720 -3.13480 0.00523 -0.00830 -3.13110 3.11797 -0.00483 -0.08226 3.06459 -3.12021 0.02664 -3.08065 0.08215 -0.03971 3.12310 3.12935 -0.00981 -0.01068 3.13334 -3.12386 0.01530 -0.00107 3.13809 -3.13597 -0.00125 0.00047 3.13519 0.02535 -3.11509 -3.13782 0.00493 3.12864 -0.01600 -0.00602 3.13252 -3.14128 0.00338 -0.00084 -3.13937 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00001 0.00004 0.00002 -0.00000 0.00000 -0.00000 -0.00002 -0.00006 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00009 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00002 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00002 -0.00002 -0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00003 0.00001 0.00002 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00014 -0.00014 -0.00014 -0.00001 0.00009 -0.00001 0.00004 0.00013 0.00010 0.00012 0.00007 0.00005 0.00006 -0.00001 -0.00001 0.00004 0.00004 0.00013 0.00002 -0.00003 -0.00002 -0.00005 0.00000 -0.00002 -0.00003 0.00005 -0.00001 -0.00020 -0.00009 -0.00019 -0.00008 -0.00018 -0.00007 -0.00016 -0.00017 -0.00016 -0.00017 -0.00016 -0.00017 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00003 -0.00000 -0.00002 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00002 0.00002 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 0.00002 0.00001 0.00004 0.00003 0.00002 0.00002 0.00001 0.00004 0.00002 -0.00000 0.00000 -0.00000 -0.00002 -0.00006 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00009 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00002 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00002 -0.00002 -0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00003 0.00001 0.00002 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00014 -0.00014 -0.00014 -0.00001 0.00009 -0.00001 0.00004 0.00013 0.00010 0.00012 0.00007 0.00005 0.00006 -0.00001 -0.00001 0.00004 0.00004 0.00013 0.00002 -0.00003 -0.00002 -0.00005 0.00000 -0.00002 -0.00003 0.00005 -0.00001 -0.00020 -0.00009 -0.00019 -0.00008 -0.00018 -0.00007 -0.00016 -0.00017 -0.00016 -0.00017 -0.00016 -0.00017 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00003 -0.00000 -0.00002 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00002 0.00002 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 0.00002 0.00001 0.00004 0.00003 3.32916 3.34225 3.33437 3.49213 3.34764 2.56779 2.74292 2.54524 2.39565 2.64475 2.49644 2.50058 2.57501 2.88648 2.06288 2.06363 2.84574 2.05836 2.06468 2.64329 2.63973 2.63035 2.05017 2.63236 2.04687 2.65485 2.64962 2.62994 2.04639 2.62494 2.04619 2.03857 2.62980 2.62230 2.04657 2.62350 2.04428 2.62968 2.04552 2.03958 1.77549 2.11039 1.91540 2.25738 2.17643 1.79123 1.79846 1.96909 1.89573 1.88747 1.92714 1.90057 1.88149 1.99200 1.88168 1.79566 1.94833 1.94575 1.89197 2.10196 1.95287 2.22800 2.11040 2.10009 2.07269 2.11235 2.09343 2.07737 2.11323 2.08921 2.08065 2.13706 2.08845 2.05305 2.07321 2.10563 2.10435 2.07329 2.10462 2.10511 1.91959 2.14338 2.22016 2.09720 2.06094 2.12504 2.12088 2.06607 2.09604 2.08025 2.08144 2.12150 2.07052 2.09879 2.11386 2.07763 2.10019 2.10536 2.07744 2.08712 2.11863 2.00010 2.12788 2.15521 1.13390 -1.04124 -3.03847 0.20890 -2.90606 -3.13646 0.00042 1.09836 -1.04420 -3.08163 -2.03749 2.10313 0.06570 0.00084 -3.12960 3.13720 0.00676 -3.00913 0.10125 1.29954 -1.94773 -0.00156 3.14050 -0.00167 3.12816 0.00206 -3.14000 -2.48048 0.69012 -0.35555 2.81505 1.70703 -1.40556 1.10931 -2.02946 -3.03472 0.10970 -0.91587 2.22855 -3.12931 0.00256 0.00950 3.14137 3.13499 0.00881 -0.00384 -3.13002 -0.00283 3.13720 -3.13479 0.00524 -0.00830 -3.13109 3.11796 -0.00484 -0.08226 3.06460 -3.12021 0.02665 -3.08066 0.08213 -0.03971 3.12308 3.12935 -0.00981 -0.01068 3.13334 -3.12386 0.01530 -0.00108 3.13808 -3.13596 -0.00124 0.00047 3.13520 0.02534 -3.11511 -3.13780 0.00493 3.12862 -0.01601 -0.00604 3.13251 -3.14125 0.00339 -0.00081 -3.13934 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000002 0.001450 0.000325 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.286399e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 3 4 4 5 5 5 6 6 7 8 8 9 9 9 10 10 10 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 20 22 22 23 23 25 19 21 24 10 11 7 9 18 11 15 25 18 25 11 26 27 12 28 29 13 14 16 30 17 31 19 20 21 32 21 33 34 22 23 35 24 36 24 37 38 1.7617 1.7686 1.7645 1.8479 1.7715 1.3588 1.4515 1.3469 1.2677 1.3996 1.3211 1.3233 1.3626 1.5275 1.0916 1.092 1.5059 1.0892 1.0926 1.3988 1.3969 1.3919 1.0849 1.393 1.0832 1.4049 1.4021 1.3917 1.0829 1.3891 1.0828 1.0788 1.3916 1.3877 1.083 1.3883 1.0818 1.3916 1.0824 1.0793 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 10 7 7 9 11 5 18 5 5 5 11 11 26 4 4 4 12 12 28 4 4 6 10 10 13 12 12 16 12 12 17 6 6 19 13 13 21 14 14 21 5 5 8 1 1 15 15 15 23 2 2 16 19 19 24 20 20 24 3 3 22 7 7 8 4 5 5 5 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 11 9 18 18 15 25 25 11 26 27 26 27 27 12 28 29 28 29 29 6 9 9 13 14 14 16 30 30 17 31 31 19 20 20 21 32 32 21 33 33 8 34 34 15 22 22 23 35 35 16 17 17 24 36 36 24 37 37 22 23 23 8 38 38 101.7275 120.9172 109.7441 129.338 124.6949 102.6304 103.0448 112.8205 108.6177 108.1447 110.4155 108.8946 107.8018 114.1333 107.8122 102.884 111.6314 111.4831 108.4018 120.4327 111.8904 127.6565 120.9158 120.3273 118.7567 121.0286 119.9446 119.0246 121.0786 119.703 119.2126 122.4439 119.6598 117.6314 118.7859 120.6437 120.5704 118.7915 120.5864 120.6132 109.9841 122.8062 127.2062 120.1622 118.0825 121.7547 121.5178 118.3767 120.0943 119.1898 119.2574 121.5526 118.6326 120.2513 121.1149 119.0393 120.3327 120.628 119.0285 119.5833 121.388 114.5965 121.9188 123.4848 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 11 11 11 10 10 9 18 7 7 7 18 18 18 7 7 9 9 15 15 11 11 5 5 25 25 18 18 5 5 26 26 27 27 4 4 28 28 29 29 10 10 14 14 10 10 13 13 12 12 30 30 12 12 31 31 6 6 20 20 6 6 19 19 13 13 32 32 14 14 33 33 1 1 15 15 15 15 35 35 19 19 36 36 20 20 37 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 10 10 10 11 11 7 7 9 9 9 9 9 9 18 18 18 18 11 11 15 15 25 25 18 18 25 25 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 12 28 29 6 9 25 25 11 26 27 11 26 27 8 34 8 34 4 9 19 20 8 38 5 34 7 38 4 6 4 6 4 6 13 14 13 14 13 14 16 30 16 30 17 31 17 31 21 32 21 32 21 33 21 33 1 22 1 22 23 35 23 35 2 17 2 17 2 16 2 16 24 36 24 36 24 37 24 37 3 23 3 23 3 22 3 64.9758 -59.6508 -174.0839 11.9698 -166.5098 -179.7055 0.0218 62.9244 -59.8342 -176.5708 -116.7437 120.4976 3.7611 0.0488 -179.3126 179.7463 0.3849 -172.4177 5.8002 74.4595 -111.5954 -0.0862 179.9371 -0.0942 179.2319 0.1154 -179.9083 -142.1097 39.5462 -20.3609 161.295 97.8156 -80.5285 63.5677 -116.27 -173.8672 6.2952 -52.4662 127.6962 -179.2966 0.1473 0.5436 179.9874 179.6216 0.5038 -0.2194 -179.3373 -0.1619 179.7485 -179.6108 0.2996 -0.4758 -179.3991 178.6462 -0.277 -4.7134 175.588 -178.7749 1.5266 -176.5084 4.7071 -2.275 178.9404 179.2987 -0.5622 -0.6118 179.5273 -178.9843 0.8765 -0.0613 179.7995 -179.6778 -0.0713 0.0268 179.6333 1.4522 -178.4814 -179.7838 0.2826 179.258 -0.9169 -0.345 179.4802 -179.9818 0.1939 -0.0484 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2786.6365984101 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0537485252 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 4.761599 0.000000 5.420694 8.771973 0.000000 4.521500 7.007566 8.517206 0.000000 4.145334 8.631212 6.022909 3.940845 0.000000 3.062058 6.425434 5.958136 2.649603 2.988991 0.000000 5.283961 9.601944 6.414283 4.307659 1.358819 3.437178 0.000000 5.330113 10.018006 5.080441 6.075427 2.187077 4.601526 2.258431 0.000000 3.571857 7.700334 6.811608 2.736597 1.451489 2.511232 2.445394 3.604567 0.000000 4.748823 6.057499 8.670970 1.847935 5.266051 2.894632 5.576265 7.236666 4.201167 0.000000 3.337928 6.857948 6.804688 1.771486 2.481880 1.267734 3.060390 4.504119 1.527459 2.807809 0.000000 3.981157 4.551728 8.308356 2.821019 5.716217 3.130709 6.293298 7.595260 4.612817 1.505897 3.294519 0.000000 4.153273 4.023928 9.069071 3.370962 6.325475 4.135722 7.084967 8.276281 5.057864 2.527592 4.026733 1.398767 0.000000 3.759291 4.023648 7.479012 3.859995 6.001801 3.140376 6.562330 7.608500 5.141115 2.518602 3.785587 1.396885 2.405798 0.000000 2.750356 6.598773 4.560762 3.989144 2.934614 1.399574 3.464554 3.931497 3.000492 4.220604 2.363435 4.182254 5.108582 3.818664 0.000000 4.122273 2.732356 9.080153 4.642709 7.104644 4.939198 7.997888 8.903115 5.903625 3.811205 4.992113 2.429235 1.391919 2.788489 5.635140 0.000000 3.728141 2.731105 7.482717 5.015177 6.821311 4.138937 7.539958 8.286588 5.981192 3.806262 4.802792 2.429118 2.789097 1.392981 4.493369 2.426833 0.000000 4.204092 8.927644 5.213035 5.158571 1.346886 3.822934 2.212923 1.323251 2.529710 6.369196 3.575457 6.607118 7.153720 6.711710 3.279927 7.739127 7.335167 0.000000 1.761709 5.932383 4.014572 4.763080 3.498152 2.458088 4.369282 4.248757 3.489730 4.977806 3.177224 4.545779 5.187760 4.065140 1.404889 5.389510 4.315690 3.427210 0.000000 4.036337 7.716350 4.021347 4.953692 3.367018 2.422158 3.427084 3.709604 3.903460 5.132068 3.380834 5.281781 6.351909 4.786255 1.402108 6.909551 5.496135 3.545508 2.401403 0.000000 3.897696 1.768630 8.312599 5.313793 7.311452 4.918609 8.183402 8.889990 6.301570 4.289014 5.303211 2.783175 2.395806 2.394519 5.346332 1.391703 1.389065 7.806001 4.972410 6.512618 0.000000 2.710801 6.547578 2.723605 6.132871 4.285552 3.731421 5.069636 4.350355 4.609926 6.317276 4.491234 5.829120 6.450488 5.169714 2.442992 6.484297 5.205738 3.800114 1.391631 2.788362 5.883270 0.000000 4.541643 8.217513 2.733897 6.276825 4.162776 3.701834 4.260525 3.802001 4.921250 6.438619 4.630403 6.424930 7.426959 5.762210 2.434285 7.805877 6.232956 3.891264 2.780191 1.387662 7.246864 2.424089 0.000000 4.002329 7.682092 1.764470 6.761354 4.550465 4.193754 5.000143 4.117725 5.201422 6.930149 5.063506 6.641942 7.453803 5.911158 2.796360 7.606604 6.093794 3.996104 2.390728 2.395149 6.959032 1.388293 1.391567 0.000000 5.832600 10.341113 5.851661 5.582148 2.092038 4.341160 1.321063 1.362640 3.485898 6.757864 4.187880 7.366408 8.175824 7.469738 3.965153 8.981400 8.343599 2.102797 4.695004 3.589753 9.038971 5.042605 4.005546 4.713755 0.000000 4.511462 8.381662 7.847459 2.682109 2.076096 3.346069 2.730920 4.159894 1.091629 4.426601 2.165193 5.045099 5.375593 5.795162 4.028319 6.342332 6.709675 3.208069 4.575224 4.849582 6.930525 5.696062 5.908292 6.258997 3.866076 0.000000 2.933424 7.168939 6.700726 3.269679 2.070403 2.964051 3.324103 3.918426 1.092025 4.599441 2.146149 4.685452 4.887353 5.177276 3.239776 5.525285 5.791406 2.646230 3.270304 4.331076 5.928767 4.339696 5.182034 5.169006 4.149266 1.764390 0.000000 5.060517 6.535169 8.302859 2.415110 5.261871 2.704797 5.363102 7.059027 4.446051 1.089239 2.953633 2.159513 3.431886 2.622711 3.952331 4.587038 4.013275 6.352908 4.917540 4.607615 4.795898 6.171759 5.924340 6.583037 6.473401 4.767187 4.996092 0.000000 5.727550 6.547294 9.760182 2.347124 6.122247 3.952202 6.359413 8.152235 4.996883 1.092582 3.718660 2.160227 2.806442 3.287218 5.300056 4.140855 4.483315 7.290770 6.059329 6.169381 4.804454 7.404927 7.494172 8.019155 7.594684 5.028350 5.410903 1.769617 0.000000 4.769301 4.872303 9.833265 3.201661 6.459812 4.620025 7.203333 8.525947 5.085029 2.736724 4.218625 2.156052 1.084906 3.392668 5.713254 2.140050 3.873971 7.375348 5.861486 6.968319 3.376673 7.174148 8.109662 8.183106 8.369561 5.183701 4.934587 3.789718 2.715977 0.000000 4.135097 4.872367 7.043757 4.062119 5.871590 2.889930 6.247099 7.320950 5.220995 2.717809 3.788613 2.150337 3.389708 1.083154 3.465351 3.871555 2.141583 6.580743 3.966108 4.165343 3.374630 4.980676 5.146266 5.483012 7.083948 5.925830 5.425756 2.366519 3.549069 4.291745 0.000000 4.721776 2.870973 9.844556 5.326231 7.766241 5.852292 8.735883 9.580571 6.507626 4.681944 5.766626 3.411712 2.155613 3.871383 6.528725 1.082903 3.406335 8.359319 6.172564 7.847665 2.154648 7.223378 8.711523 8.422726 9.723794 6.858626 6.016250 5.545897 4.881921 2.470316 4.954437 0.000000 4.090792 2.870662 7.064911 5.890099 7.293697 4.616919 7.973928 8.535196 6.624018 4.673561 5.467722 3.410701 3.871867 2.155879 4.696488 3.406945 1.082796 7.677399 4.421522 5.516820 2.152630 5.059199 6.055443 5.840739 8.650284 7.444927 6.435931 4.690954 5.391584 4.956726 2.472624 4.298881 0.000000 3.715136 8.469846 5.057294 5.502330 2.133605 4.160586 3.238960 2.154314 2.859620 6.655278 3.931377 6.669279 7.052706 6.737329 3.521733 7.467700 7.174571 1.078764 3.228999 4.018089 7.509511 3.479793 4.213510 3.953168 3.161331 3.595576 2.535732 6.757459 7.597183 7.299873 6.735790 8.000474 7.500157 0.000000 4.889726 8.371330 4.879806 4.855259 3.577243 2.624142 3.244290 3.998712 4.130544 5.015962 3.489713 5.442389 6.627457 5.051766 2.140596 7.349400 5.958402 4.006787 3.380134 1.082997 7.036670 3.871323 2.146068 3.380879 3.498997 4.919933 4.783885 4.334270 5.968342 7.175311 4.308441 8.323821 6.034191 4.681740 0.000000 2.834538 6.362303 2.870541 6.842782 5.029751 4.605137 5.943823 5.016834 5.269504 7.020430 5.265352 6.359416 6.796523 5.684365 3.419624 6.627360 5.476327 4.403141 2.150295 3.870122 5.972684 1.081786 3.407238 2.156337 5.875988 6.331831 4.800282 6.982189 8.089533 7.529361 5.640289 7.252930 5.273974 3.842090 4.953060 0.000000 5.624039 9.183739 2.878013 7.077519 4.844151 4.568891 4.684228 4.146936 5.750520 7.221906 5.480626 7.315579 8.388462 6.626811 3.412997 8.806742 7.137673 4.539940 3.862625 2.148125 8.219320 3.404105 1.082445 2.154750 4.225705 6.671274 6.107703 6.599889 8.242927 9.066383 5.906881 9.737285 6.896439 4.975083 2.477366 4.301683 0.000000 6.825293 11.256075 6.257245 6.340395 3.133326 5.122591 2.101858 2.155108 4.472129 7.448734 5.047461 8.158758 9.052363 8.224408 4.749101 9.902696 9.150518 3.144199 5.572657 4.116183 9.928211 5.820566 4.414567 5.279704 1.079301 4.760239 5.201959 7.052794 8.243326 9.249496 7.737419 10.682265 9.410956 4.174359 3.822024 6.685384 4.373935 0.000000 C17H13Cl3N4S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.6326999999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;2;3;5;6;7;8;4;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nCl0Cl0Cl0S0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5232,.9133,-1.4382;-4.9325,2.5424,-.6785;3.6819,3.7977,.4008;-1.0958,-3.2512,.2271;2.4373,-1.9433,-.929;.2003,-1.0188,.8245;3.1554,-2.5842,.0301;4.4221,-1.0277,-1.0058;1.0475,-2.2837,-1.1726;-2.2381,-2.4521,1.4401;.1499,-2.0069,.0319;-2.9228,-1.2162,.9191;-3.807,-1.2863,-.1624;-2.6807,.0263,1.5098;1.0431,.0873,.6663;-4.43,-.1433,-.6551;-3.2995,1.1807,1.0356;3.2089,-1.0198,-1.5341;.8052,1.0849,-.2938;2.0979,.2904,1.5675;-4.1612,1.0804,-.0493;1.6005,2.2237,-.3793;2.9126,1.411,1.49;2.6547,2.3674,.5126;4.3369,-1.9994,-.0543;.991,-3.3364,-1.4557;.6956,-1.6909,-2.0195;-1.67,-2.2448,2.346;-2.9565,-3.246,1.6576;-4.0089,-2.2414,-.6358;-1.9905,.0999,2.3413;-5.1105,-.2042,-1.4953;-3.0987,2.1412,1.4933;2.8451,-.3804,-2.3231;2.281,-.4629,2.3238;1.399,2.9739,-1.1321;3.7368,1.5365,2.1804;5.1595,-2.2798,.5857; 0.2325333 0.1259626 0.0926906 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= 660 RedAO= T EigKep= 1.17D-06 NBF= 660 NBsUse= 657 1.00D-06 EigRej= 9.69D-07 NBFU= 657 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= 668 667 667 667 668 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.81020513361 -2653.81020513 1 2.646230177249e+03 -1.183436407162e+04 3.747748638954e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830198572 LenY= 2829728662 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 11703 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 2831155200 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 114 IRICut= 285 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 5.80D-14 1.00D-09 XBig12= 3.69D+02 5.68D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 5.80D-14 1.00D-09 XBig12= 6.77D+01 1.43D+00. 114 vectors produced by pass 2 Test12= 5.80D-14 1.00D-09 XBig12= 6.51D-01 4.68D-02. 114 vectors produced by pass 3 Test12= 5.80D-14 1.00D-09 XBig12= 3.48D-03 3.27D-03. 114 vectors produced by pass 4 Test12= 5.80D-14 1.00D-09 XBig12= 1.20D-05 2.65D-04. 114 vectors produced by pass 5 Test12= 5.80D-14 1.00D-09 XBig12= 2.60D-08 1.26D-05. 63 vectors produced by pass 6 Test12= 5.80D-14 1.00D-09 XBig12= 4.36D-11 4.03D-07. 3 vectors produced by pass 7 Test12= 5.80D-14 1.00D-09 XBig12= 5.77D-14 1.99D-08. 1 vectors produced by pass 8 Test12= 5.80D-14 1.00D-09 XBig12= 8.25D-17 1.14D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 751 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 382.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 402.912 38.510 430.658 53.671 -19.497 312.645 439.319 46.699 501.845 73.010 -24.743 389.662 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT69897.600S 2021-07-24T20:20:39.000 -101.56248 -101.56044 -101.55698 -88.87110 -14.41391 -14.34970 -14.32929 -14.31768 -10.27372 -10.24936 -10.24814 -10.24500 -10.24317 -10.23983 -10.23643 -10.22835 -10.21292 -10.20017 -10.19459 -10.19352 -10.19089 -10.18770 -10.18603 -10.18482 -10.18317 -9.47743 -9.47497 -9.47161 -7.95752 -7.24198 -7.23949 -7.23600 -7.23228 -7.23183 -7.22983 -7.22954 -7.22657 -7.22622 -5.92121 -5.91700 -5.91215 -1.09566 -0.97344 -0.91992 -0.90686 -0.89648 -0.87777 -0.85819 -0.85210 -0.83615 -0.81092 -0.77468 -0.76216 -0.75877 -0.73900 -0.73205 -0.67499 -0.64163 -0.63323 -0.62757 -0.62367 -0.61543 -0.59181 -0.57009 -0.55767 -0.52657 -0.51841 -0.50864 -0.49977 -0.48946 -0.48647 -0.46750 -0.46234 -0.46012 -0.45041 -0.44477 -0.44253 -0.43552 -0.43163 -0.42673 -0.42076 -0.41468 -0.40194 -0.39703 -0.38906 -0.38240 -0.37180 -0.36474 -0.35638 -0.34767 -0.34642 -0.33430 -0.33389 -0.32672 -0.32166 -0.32055 -0.30905 -0.30188 -0.29817 -0.28455 -0.27079 -0.26639 -0.25935 -0.24669 -0.23075 -0.04641 -0.03535 -0.03380 -0.02450 -0.02119 -0.01286 -0.00975 0.00024 0.00484 0.00904 0.01229 0.01494 0.02218 0.02408 0.02559 0.02835 0.03450 0.03644 0.04135 0.04490 0.04923 0.05087 0.05331 0.05956 0.06174 0.06450 0.06761 0.07298 0.07313 0.07625 0.08072 0.08149 0.08448 0.08715 0.09291 0.09958 0.10074 0.10432 0.10537 0.10946 0.11059 0.11573 0.11741 0.11961 0.12108 0.12549 0.13026 0.13291 0.13594 0.13771 0.13952 0.14100 0.14508 0.14869 0.15079 0.15399 0.15471 0.15883 0.16128 0.16810 0.16876 0.17144 0.17495 0.17611 0.17930 0.18195 0.18518 0.18740 0.18877 0.19041 0.19211 0.19527 0.19741 0.20265 0.20396 0.20657 0.20795 0.21003 0.21109 0.21531 0.21969 0.22155 0.22420 0.22619 0.22739 0.22915 0.23329 0.23523 0.23844 0.23948 0.24083 0.24128 0.24519 0.24710 0.24955 0.25124 0.25561 0.25987 0.26128 0.26609 0.26741 0.27062 0.27361 0.27600 0.28179 0.28314 0.28555 0.28672 0.28865 0.29060 0.29357 0.29757 0.30559 0.30729 0.30857 0.31284 0.31437 0.31844 0.32165 0.32505 0.32592 0.32844 0.33082 0.33583 0.34144 0.34642 0.35164 0.35272 0.35724 0.35872 0.36602 0.36826 0.37131 0.37553 0.38572 0.39397 0.40322 0.41225 0.42174 0.43254 0.43459 0.43743 0.44383 0.45054 0.45159 0.45401 0.46225 0.46360 0.47248 0.47828 0.48652 0.48987 0.50219 0.51615 0.51754 0.52118 0.52712 0.52888 0.54180 0.54942 0.55424 0.56379 0.57005 0.57233 0.57530 0.57995 0.58334 0.58575 0.59405 0.60580 0.60911 0.61214 0.61808 0.62536 0.62750 0.63247 0.63568 0.63874 0.65002 0.65447 0.65708 0.66440 0.66579 0.66971 0.67672 0.67854 0.68337 0.68601 0.69408 0.70157 0.70500 0.70695 0.71430 0.71516 0.72369 0.72583 0.72791 0.73350 0.73814 0.74579 0.74809 0.75295 0.75701 0.76336 0.77152 0.77524 0.78060 0.79134 0.79754 0.80629 0.81089 0.82293 0.82985 0.83330 0.84262 0.84306 0.85005 0.85276 0.85609 0.86181 0.86293 0.86459 0.87175 0.87399 0.87855 0.88247 0.88754 0.89054 0.89558 0.89973 0.90190 0.90430 0.91315 0.91400 0.92511 0.93250 0.93827 0.93993 0.94252 0.94633 0.95275 0.95957 0.96463 0.96468 0.96899 0.97035 0.98022 0.98879 0.99343 0.99691 1.00532 1.01013 1.01732 1.01920 1.02653 1.02832 1.04005 1.04427 1.06287 1.07003 1.07521 1.08830 1.09276 1.09621 1.10272 1.10701 1.11918 1.12882 1.13334 1.14365 1.15894 1.16151 1.17575 1.18521 1.18966 1.19735 1.21643 1.22294 1.23157 1.23261 1.24941 1.25652 1.26882 1.27544 1.29024 1.30124 1.31493 1.32504 1.33233 1.33712 1.34487 1.36109 1.36885 1.39851 1.41079 1.43959 1.45027 1.46326 1.47800 1.48441 1.49895 1.50128 1.51386 1.52416 1.53131 1.54395 1.54766 1.57353 1.57939 1.58302 1.58537 1.58756 1.59483 1.62024 1.62074 1.62989 1.64125 1.64413 1.64663 1.66271 1.66542 1.68717 1.69179 1.69550 1.69772 1.70450 1.70587 1.71713 1.73829 1.74362 1.74969 1.76177 1.77000 1.77345 1.79648 1.79804 1.80007 1.80779 1.81446 1.82158 1.83572 1.84915 1.85248 1.86740 1.87427 1.89515 1.90078 1.91074 1.91769 1.92758 1.93133 1.93984 1.94254 1.95623 1.96482 1.96837 1.97491 1.97677 1.97884 1.99942 2.01568 2.02087 2.03685 2.04832 2.05611 2.06056 2.07080 2.08526 2.08937 2.10998 2.11490 2.11944 2.14607 2.15364 2.17494 2.18685 2.19803 2.21801 2.22304 2.24726 2.24969 2.27464 2.29037 2.29495 2.29953 2.30509 2.31868 2.32993 2.34811 2.36194 2.36810 2.37517 2.40077 2.40107 2.41302 2.41613 2.44274 2.45225 2.46542 2.47782 2.48113 2.48769 2.50179 2.53571 2.54003 2.54652 2.55806 2.56263 2.57166 2.58742 2.59527 2.61026 2.61822 2.62741 2.63824 2.64403 2.66504 2.67787 2.67969 2.68918 2.71466 2.72430 2.74343 2.74620 2.76132 2.76466 2.77007 2.77702 2.78707 2.79416 2.79764 2.81080 2.81741 2.81978 2.83204 2.83651 2.85083 2.85553 2.85935 2.87177 2.87825 2.88592 2.89725 2.90976 2.91247 2.92289 2.93743 2.93890 2.95175 2.95996 2.97016 2.98547 2.99648 3.01873 3.04536 3.07199 3.09242 3.10316 3.11760 3.13894 3.15905 3.17028 3.17685 3.19098 3.20809 3.21518 3.23742 3.29121 3.29815 3.32625 3.36105 3.37777 3.44039 3.44902 3.51775 3.54060 3.55152 3.57293 3.59184 3.60621 3.67110 3.67221 3.70415 3.73736 3.78813 3.79312 3.80856 3.81264 3.83099 3.89061 3.93947 3.96060 3.98165 3.99460 4.07999 4.08406 4.11812 4.14685 4.15266 4.15446 4.19121 4.28331 4.45248 4.46917 4.64806 4.81096 4.82715 4.83928 5.06183 5.11881 5.43953 7.99359 9.78171 9.78287 9.89062 17.35879 17.52778 17.55438 23.55954 23.57123 23.83642 23.86704 23.89496 23.90546 23.92616 23.93252 23.95548 23.97420 23.98191 24.01933 24.05071 24.07280 24.09731 24.15590 24.17612 25.86271 25.89051 26.11217 26.13446 26.14715 26.42056 26.65122 26.68026 26.89726 35.49562 35.53536 35.67642 35.68769 189.17555 215.77480 215.77638 215.90476 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 Cl Cl Cl S N N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H 0.540831 0.374045 0.394540 -0.025311 0.431559 0.400212 -0.346284 -0.181525 -0.768750 -0.826214 0.138200 0.997415 -0.976696 0.290771 -0.645192 -0.928947 -1.101391 -0.137252 -0.610730 -0.108711 1.080559 -0.405924 -0.727793 0.626437 -0.068973 0.230596 0.264468 0.233470 0.241807 0.163943 0.157943 0.178844 0.177280 0.202245 0.177126 0.193420 0.184913 0.179065 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Cl Cl Cl S N N N N C C C C C C C C C C C C C C C C C 0.540831 0.374045 0.394540 -0.025311 0.431559 0.400212 -0.346284 -0.181525 -0.273686 -0.350936 0.138200 0.997415 -0.812753 0.448715 -0.645192 -0.750103 -0.924111 0.064993 -0.610730 0.068415 1.080559 -0.212504 -0.542881 0.626437 0.110092 -0.00000 -9.44922706e-01 -1.54939209e+00 4.70592764e-02 4.02911613e+02 3.85100483e+01 4.30658314e+02 5.36712957e+01 -1.94969615e+01 3.12644584e+02 -0.0018 -0.0016 -0.0016 4.8027 7.6266 12.5679 16.6904 25.3378 34.7656 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.5967 25.0810 34.4959 44.7463 51.6983 62.5505 79.1999 83.6407 102.3856 107.0454 119.2603 152.2983 176.4779 177.8881 203.9724 259.6989 260.8192 271.5535 302.8774 327.9091 336.8653 355.5877 374.0032 393.5971 397.6367 413.0064 420.6571 453.9970 471.8198 490.1105 511.4017 564.0075 574.2770 636.6582 644.9626 651.1238 658.6161 678.7066 688.0526 704.7160 722.5218 733.5407 745.6760 808.8503 822.1415 834.4278 838.8119 844.1823 864.4842 877.8103 879.5875 891.8467 908.9435 943.9147 957.1239 968.2711 969.6483 985.5126 1023.8596 1027.3260 1054.5381 1072.0697 1093.2642 1109.7003 1135.7994 1144.2326 1168.0790 1189.6451 1196.2836 1207.8406 1222.1275 1231.9354 1246.1390 1282.4853 1283.7138 1286.0537 1293.7189 1321.8619 1336.3751 1342.3956 1379.1216 1399.9710 1411.5004 1431.6719 1457.4003 1461.0433 1478.2872 1490.4458 1518.2391 1533.2186 1583.1495 1613.7438 1615.2284 1629.5799 1694.3934 3067.5190 3073.4332 3120.6537 3129.8684 3170.8146 3186.9969 3192.8354 3199.5091 3202.0140 3208.2860 3209.5525 3249.7491 3257.4688 13.3037 10.1632 9.0190 7.0923 7.2462 6.7168 5.6344 6.7030 7.7687 6.9744 7.0575 6.6555 8.4714 7.0167 17.7500 7.6642 3.9473 8.9674 9.1794 8.5370 7.4948 2.6843 2.7489 4.6798 11.0913 4.7872 3.7396 4.0650 7.5902 5.2399 3.3128 4.4924 4.3640 5.5738 6.0069 4.0566 7.5500 5.3719 3.5457 4.8067 7.4304 3.6892 4.3735 2.8516 3.6250 1.2585 1.7559 2.3349 3.7467 1.4366 1.4991 1.9070 1.4066 3.9854 3.2478 1.3706 1.3655 1.3615 5.9018 4.2083 4.1887 4.2373 2.9638 2.6558 1.3725 1.9761 1.3600 1.1513 1.6828 1.1257 2.8841 2.1175 3.1340 1.8463 1.5057 1.8617 4.7091 2.4859 2.4228 1.7291 2.8541 1.5391 2.8801 2.4096 1.1515 1.1177 4.1659 2.4852 2.2908 3.7436 7.4980 6.6248 6.3652 5.6949 10.7759 1.0621 1.0600 1.1056 1.1042 1.0900 1.0892 1.0895 1.0944 1.0958 1.0953 1.0939 1.0963 1.1014 0.0019 0.0038 0.0063 0.0084 0.0114 0.0155 0.0208 0.0276 0.0480 0.0471 0.0591 0.0910 0.1554 0.1308 0.4351 0.3045 0.1582 0.3896 0.4961 0.5408 0.5011 0.2000 0.2265 0.4271 1.0332 0.4811 0.3899 0.4936 0.9955 0.7416 0.5105 0.8420 0.8480 1.3311 1.4722 1.0133 1.9296 1.4580 0.9890 1.4065 2.2854 1.1696 1.4328 1.0992 1.4436 0.5163 0.7279 0.9804 1.6497 0.6522 0.6834 0.8937 0.6847 2.0921 1.7530 0.7571 0.7564 0.7791 3.6451 2.6168 2.7444 2.8693 2.0872 1.9269 1.0432 1.5243 1.0933 0.9600 1.4189 0.9676 2.5380 1.8935 2.8673 1.7892 1.4619 1.8142 4.6438 2.5592 2.5493 1.8358 3.1984 1.7772 3.3808 2.9100 1.4410 1.4057 5.3639 3.2527 3.1111 5.1850 11.0724 10.1646 9.7843 8.9102 18.2277 5.8885 5.8992 6.3436 6.3731 6.4567 6.5184 6.5437 6.6006 6.6197 6.6427 6.6390 6.8217 6.8858 0.1858 0.6607 0.0416 1.0522 0.0980 0.2045 5.1114 1.7423 0.5406 1.9267 1.7275 1.2969 3.3138 0.4892 0.2825 0.9672 2.0900 0.8135 4.3541 2.3210 3.3127 3.2509 3.5639 14.8735 6.1581 6.8719 2.9998 15.8484 15.7839 7.3665 38.5266 14.7485 19.7696 19.8540 11.4605 19.6996 10.3707 12.4128 34.0180 57.3390 4.8887 15.1602 100.3014 9.9373 35.8538 4.8059 67.9145 45.3578 98.6939 46.1738 7.1818 2.8571 8.9592 22.9262 6.4903 1.0201 1.8446 0.6498 6.4612 48.7424 144.2870 233.7119 63.6555 53.8347 15.2288 55.2768 4.1109 3.1856 4.0672 1.3787 1.2190 31.9461 65.2121 19.6370 7.1038 42.5773 30.0832 3.7617 18.0245 3.1265 23.3704 8.5140 11.8732 5.8225 16.7196 44.9991 28.4616 231.2185 92.2914 100.3663 9.1498 2.6773 9.1890 18.5566 704.8733 9.0442 12.0229 2.2530 2.3044 5.9569 3.5680 0.8074 2.7193 1.1549 0.1391 2.3361 0.4984 6.4154 -0.10 -0.12 -0.01 0.37 0.14 0.02 -0.24 0.08 -0.02 -0.00 -0.08 0.01 -0.02 -0.02 -0.00 -0.02 -0.07 0.01 0.00 0.02 0.00 -0.05 0.05 -0.01 -0.01 -0.06 0.01 -0.02 -0.08 -0.01 -0.01 -0.07 0.01 0.06 -0.03 0.00 0.14 0.06 -0.07 0.06 -0.07 0.09 -0.07 -0.04 -0.00 0.23 0.12 -0.06 0.15 -0.02 0.10 -0.05 0.01 -0.01 -0.11 -0.06 -0.01 -0.07 0.01 -0.01 0.23 0.07 0.02 -0.16 -0.02 -0.02 -0.12 0.05 -0.01 -0.17 0.03 -0.02 -0.02 0.06 -0.00 0.02 -0.07 0.02 -0.04 -0.09 0.00 -0.06 -0.13 0.02 -0.07 -0.06 -0.07 0.14 0.10 -0.13 -0.00 -0.14 0.15 0.29 0.19 -0.12 0.15 -0.05 0.16 -0.07 -0.01 -0.01 -0.04 0.02 -0.00 -0.20 -0.03 -0.02 -0.13 0.09 -0.01 -0.01 0.09 0.00 0.02 -0.04 -0.13 -0.08 0.07 0.24 -0.02 0.00 -0.11 0.01 0.01 -0.15 0.09 -0.03 0.10 -0.03 0.01 -0.09 -0.01 -0.04 0.17 0.11 -0.06 0.28 0.10 0.00 -0.02 -0.00 -0.05 -0.13 0.02 0.01 -0.08 -0.00 -0.02 -0.06 -0.01 0.05 -0.06 -0.00 -0.05 0.02 -0.03 0.02 -0.07 -0.03 0.07 0.03 -0.02 -0.03 0.11 0.16 -0.04 0.17 -0.01 -0.01 -0.10 -0.06 0.04 -0.04 -0.04 0.04 0.11 -0.00 -0.01 -0.12 -0.06 0.04 -0.05 -0.03 0.01 -0.09 0.01 -0.05 0.28 0.10 0.01 -0.04 0.19 0.02 -0.04 -0.01 -0.09 -0.11 -0.00 -0.06 -0.18 -0.00 0.08 -0.12 0.00 -0.10 0.02 -0.04 0.12 0.03 -0.03 -0.06 0.17 0.24 -0.04 0.13 -0.08 0.07 -0.02 0.02 -0.03 -0.14 -0.08 0.06 -0.03 -0.06 -0.06 0.36 0.11 -0.06 -0.12 -0.04 0.01 0.00 -0.18 0.17 0.18 -0.02 0.02 0.01 0.01 -0.12 -0.04 0.06 -0.01 -0.06 -0.01 -0.12 -0.02 0.04 -0.18 -0.05 0.00 -0.08 -0.04 0.06 0.08 0.05 0.02 -0.02 -0.05 0.04 0.06 0.04 -0.09 0.01 0.15 0.14 0.10 -0.07 0.06 -0.02 -0.06 -0.12 -0.01 0.14 0.12 0.08 -0.09 0.05 -0.16 -0.06 0.06 -0.02 -0.06 0.02 0.01 -0.03 -0.01 0.03 0.02 -0.01 0.03 0.00 -0.04 0.06 0.03 -0.06 0.08 0.06 0.01 -0.16 -0.03 -0.03 -0.08 -0.02 0.03 -0.08 -0.05 0.12 0.11 0.00 0.07 0.09 0.13 -0.18 -0.02 0.25 0.23 0.14 -0.15 -0.22 -0.05 0.23 0.20 0.11 -0.18 0.07 -0.17 -0.08 0.03 0.01 -0.03 -0.02 0.04 0.01 -0.08 0.09 0.07 -0.01 -0.17 -0.02 0.12 -0.12 -0.12 0.00 0.03 0.03 0.04 -0.09 0.02 -0.04 -0.02 -0.01 -0.01 0.05 -0.01 -0.02 -0.04 -0.01 0.04 0.21 0.07 -0.10 0.24 -0.06 0.01 -0.09 0.03 -0.02 -0.00 -0.00 -0.01 -0.05 -0.00 -0.02 0.01 0.01 -0.10 0.00 0.08 0.07 0.02 -0.05 -0.01 -0.05 0.01 -0.10 0.01 0.09 0.08 0.03 -0.04 -0.09 0.07 -0.08 0.05 -0.08 -0.04 -0.08 -0.01 0.08 -0.01 0.02 0.02 0.06 -0.09 -0.03 -0.06 -0.02 0.08 0.01 -0.06 0.03 -0.02 0.32 0.03 0.10 -0.12 0.13 -0.03 -0.20 -0.03 -0.01 -0.01 -0.01 -0.03 0.01 0.00 -0.18 -0.01 0.13 0.13 0.02 -0.10 -0.17 0.01 0.14 0.15 0.03 -0.09 -0.14 -0.04 -0.14 -0.13 0.02 0.12 0.12 -0.12 -0.08 -0.11 0.00 0.13 -0.00 0.46 0.07 -0.03 0.13 -0.05 0.18 -0.06 -0.07 0.06 -0.03 -0.00 0.00 0.01 -0.05 -0.04 0.04 -0.01 -0.07 0.06 -0.06 -0.11 -0.02 -0.00 -0.02 0.01 0.14 -0.05 0.10 -0.08 0.03 -0.08 0.04 -0.05 0.06 -0.07 -0.03 -0.09 0.10 -0.15 -0.12 0.20 0.09 -0.07 0.00 -0.06 0.06 -0.04 -0.11 -0.11 0.17 0.14 -0.06 -0.04 0.01 0.06 0.08 -0.03 0.08 -0.03 -0.07 0.02 -0.03 0.05 -0.08 0.03 0.00 0.05 -0.02 -0.03 -0.00 -0.01 0.01 0.01 -0.01 -0.09 -0.04 0.09 -0.07 0.12 -0.15 -0.00 0.17 -0.05 0.07 -0.09 0.02 0.07 -0.12 0.05 -0.25 -0.14 0.29 0.17 -0.06 -0.06 -0.19 -0.13 0.23 0.25 -0.04 -0.13 0.06 0.11 0.09 -0.09 0.01 -0.04 0.03 0.06 -0.01 -0.03 -0.03 -0.01 -0.13 -0.09 0.12 -0.10 -0.07 0.17 -0.01 0.05 -0.02 -0.05 -0.00 -0.09 -0.01 0.02 -0.09 0.06 0.01 0.02 0.08 -0.08 0.07 0.09 -0.04 -0.03 0.03 0.08 0.09 0.06 0.00 0.01 -0.02 0.02 -0.09 0.05 -0.03 0.02 -0.01 0.03 -0.07 -0.16 0.02 0.05 0.13 0.05 -0.17 0.05 -0.06 0.07 -0.17 0.02 0.07 0.14 0.06 -0.16 0.03 0.09 0.09 -0.04 -0.05 0.10 0.10 -0.05 0.00 -0.01 0.04 -0.04 -0.07 -0.03 0.06 0.07 -0.03 -0.04 -0.01 -0.02 -0.01 0.07 -0.00 0.01 0.08 0.00 -0.00 0.06 0.01 0.02 -0.02 -0.00 -0.08 -0.03 0.02 -0.10 -0.28 -0.00 0.14 0.24 0.06 -0.26 -0.29 0.01 0.17 0.25 0.07 -0.24 0.01 0.14 0.15 0.17 -0.05 -0.02 -0.14 -0.03 0.08 0.12 -0.02 -0.10 0.08 -0.03 -0.02 -0.08 0.09 0.05 -0.04 -0.02 -0.01 -0.02 0.00 0.07 -0.01 -0.04 0.02 -0.01 -0.07 -0.02 0.01 -0.03 -0.11 -0.06 0.09 0.13 -0.06 0.06 0.08 0.01 -0.12 -0.04 0.07 0.06 0.04 0.00 -0.06 -0.07 0.07 0.05 0.01 0.08 0.02 0.00 0.05 0.06 -0.01 0.04 -0.05 -0.11 0.06 0.00 -0.01 0.02 0.04 -0.01 -0.01 -0.09 -0.05 -0.02 0.02 -0.02 0.11 -0.13 -0.18 0.02 0.01 -0.01 -0.03 0.03 0.02 0.10 -0.13 -0.14 0.02 -0.03 -0.03 -0.09 0.16 0.18 0.03 -0.13 0.01 0.02 -0.16 -0.08 0.13 0.09 -0.01 0.06 0.09 0.12 0.11 0.01 0.01 0.05 0.08 -0.01 0.06 -0.02 -0.01 0.00 0.05 -0.02 0.02 -0.20 -0.16 0.16 -0.19 -0.25 -0.09 0.10 0.10 0.15 -0.19 -0.19 -0.14 0.30 0.30 0.03 -0.03 -0.06 -0.07 -0.03 -0.00 -0.00 -0.03 0.01 0.00 -0.02 0.06 -0.03 -0.03 -0.06 0.01 -0.03 -0.04 0.02 -0.22 -0.22 -0.13 0.21 0.24 -0.03 -0.02 -0.06 0.09 0.08 0.07 -0.01 -0.03 -0.04 0.10 0.07 0.02 0.13 0.04 0.00 0.06 0.08 0.01 -0.01 -0.02 -0.03 0.10 0.01 -0.02 0.02 0.06 -0.01 -0.12 0.23 0.22 -0.00 -0.02 -0.03 -0.03 -0.02 -0.01 0.03 0.02 -0.01 0.00 -0.02 -0.02 -0.03 -0.02 0.01 -0.01 -0.02 -0.00 -0.04 -0.07 -0.04 -0.03 -0.02 -0.07 -0.04 -0.01 -0.05 0.14 0.11 0.03 0.07 0.12 0.15 0.17 0.03 0.00 0.04 0.11 0.02 0.11 -0.02 -0.03 -0.02 0.07 -0.01 -0.17 0.42 0.39 -0.05 -0.02 -0.00 0.02 -0.02 -0.02 -0.04 -0.02 0.02 -0.02 -0.17 -0.11 -0.08 0.05 0.01 -0.10 -0.03 0.08 0.05 -0.11 -0.03 0.07 -0.07 0.06 -0.02 0.05 -0.00 -0.06 -0.01 -0.00 -0.07 0.06 0.05 0.05 -0.12 -0.08 -0.02 0.07 -0.03 0.08 0.03 -0.00 -0.01 -0.00 -0.01 0.16 0.05 -0.07 0.13 0.02 -0.04 0.24 0.07 -0.16 -0.12 0.03 0.04 0.09 0.01 -0.03 0.22 0.06 -0.15 0.05 -0.07 -0.08 -0.09 0.03 0.03 -0.19 0.06 0.11 0.11 0.02 -0.06 -0.06 0.01 0.03 -0.17 0.05 0.12 -0.09 -0.00 0.06 -0.03 -0.03 -0.00 -0.03 0.09 -0.10 -0.02 0.13 0.01 0.07 0.04 0.00 0.03 0.08 0.01 0.09 0.01 0.00 0.29 0.09 -0.20 0.03 -0.02 0.02 0.25 0.07 -0.20 0.10 -0.11 -0.13 -0.24 0.08 0.14 -0.01 -0.01 -0.00 -0.21 0.06 0.17 -0.05 -0.04 0.03 -0.07 0.12 -0.07 0.02 0.05 0.02 0.02 -0.05 0.07 0.02 -0.06 0.09 0.11 -0.05 0.12 -0.13 0.07 -0.10 0.26 -0.07 -0.01 0.06 0.04 -0.08 0.12 -0.16 0.15 -0.06 -0.01 -0.00 0.01 -0.05 0.05 -0.05 -0.01 -0.02 -0.08 0.00 0.01 -0.01 -0.01 -0.03 -0.10 0.04 -0.09 -0.07 0.02 0.02 0.01 -0.00 -0.02 -0.00 0.02 0.08 -0.08 0.08 -0.05 -0.08 -0.04 -0.10 -0.02 0.02 0.00 -0.04 0.06 -0.01 -0.04 -0.07 -0.06 -0.03 -0.01 -0.01 0.22 -0.02 -0.12 0.20 -0.19 0.28 0.12 -0.29 0.06 -0.11 -0.01 0.03 -0.07 -0.01 -0.04 -0.12 0.01 0.02 0.01 -0.02 -0.05 -0.10 0.03 0.04 0.04 -0.00 -0.03 -0.13 0.04 0.15 -0.09 -0.08 -0.13 -0.02 0.09 0.02 -0.02 -0.12 -0.07 0.32 -0.02 -0.25 0.07 0.05 -0.02 -0.01 0.04 0.12 0.01 0.09 0.01 0.08 -0.08 0.16 -0.09 -0.03 -0.02 0.03 0.04 0.06 -0.10 -0.03 -0.02 -0.11 0.02 0.05 -0.10 0.01 0.03 -0.17 -0.12 -0.06 -0.02 0.01 0.09 -0.07 -0.10 -0.14 -0.08 -0.04 -0.13 0.05 -0.12 -0.16 0.05 0.03 -0.00 -0.04 0.01 -0.09 0.12 -0.08 -0.13 -0.10 0.01 0.02 0.06 0.03 -0.01 0.10 0.02 -0.05 0.04 -0.02 -0.07 0.06 0.03 -0.01 0.10 0.02 -0.06 0.07 0.04 -0.03 -0.11 -0.00 0.02 -0.14 0.01 0.02 -0.13 0.03 0.06 -0.37 -0.15 0.08 -0.21 -0.14 -0.25 -0.16 -0.02 -0.13 0.08 -0.17 -0.18 -0.08 0.06 -0.06 0.19 -0.09 -0.12 -0.11 0.02 0.04 0.12 0.02 -0.06 0.04 0.04 -0.00 0.12 0.00 -0.09 -0.11 -0.00 0.03 0.00 -0.09 -0.08 -0.02 -0.01 0.00 -0.08 -0.04 0.09 0.01 0.01 0.04 -0.02 0.24 0.10 -0.10 0.03 0.09 -0.05 0.12 0.04 0.11 -0.06 -0.03 -0.02 0.25 0.03 -0.01 0.01 0.03 -0.05 0.06 0.05 0.02 0.02 0.02 0.02 0.01 0.02 0.03 0.03 -0.00 -0.06 -0.01 0.01 0.03 0.01 -0.00 0.04 0.03 -0.02 0.08 0.13 0.05 -0.04 -0.05 -0.03 0.05 -0.12 -0.11 0.03 0.01 -0.01 0.00 -0.08 -0.06 0.12 -0.19 -0.17 0.04 -0.13 -0.09 0.03 -0.05 -0.04 0.00 0.29 -0.13 -0.02 0.37 0.11 -0.03 -0.01 0.05 -0.02 0.01 0.01 0.02 0.01 0.03 0.03 0.04 0.00 0.03 -0.00 0.00 0.04 0.03 -0.03 0.12 0.19 0.08 0.07 -0.16 -0.15 -0.01 -0.05 -0.03 0.19 -0.24 -0.25 0.03 -0.18 -0.09 -0.11 -0.02 0.07 0.04 0.11 -0.05 -0.01 -0.03 0.08 0.19 -0.10 0.16 0.04 0.02 -0.13 0.07 -0.04 -0.04 -0.05 0.02 -0.07 0.06 0.01 0.06 0.02 0.07 -0.13 0.06 0.05 -0.03 0.09 -0.03 -0.04 -0.01 0.02 -0.07 -0.09 0.03 -0.00 -0.09 0.02 -0.01 0.02 -0.02 -0.06 -0.17 0.03 0.07 -0.16 0.01 0.06 0.11 0.02 -0.06 0.07 -0.08 -0.12 -0.07 0.03 0.03 -0.16 0.04 0.05 0.13 -0.12 -0.19 -0.09 0.03 0.05 0.03 -0.06 -0.07 -0.04 0.01 0.05 -0.01 0.10 -0.24 -0.00 0.18 -0.04 -0.01 0.13 -0.00 0.07 0.04 -0.02 -0.10 0.04 -0.02 -0.07 0.03 -0.03 -0.20 0.02 0.09 -0.17 -0.00 0.09 0.19 0.03 -0.09 -0.16 0.08 0.11 0.19 -0.16 -0.24 -0.19 0.12 0.16 -0.10 0.00 0.13 0.09 -0.08 -0.10 0.02 0.06 -0.03 0.05 -0.07 -0.07 0.09 -0.06 0.08 0.01 0.02 -0.07 0.04 -0.04 -0.02 -0.05 0.02 -0.03 0.03 -0.01 0.03 0.01 0.03 -0.08 0.03 0.03 -0.01 0.05 -0.02 -0.03 -0.00 0.01 -0.03 -0.05 0.02 -0.00 -0.06 0.01 0.00 -0.02 0.01 0.02 -0.09 0.02 0.04 -0.10 0.00 0.04 0.06 0.00 -0.04 -0.14 0.10 0.15 0.05 -0.05 -0.05 -0.09 0.02 0.03 -0.27 0.19 0.28 0.03 -0.04 -0.03 -0.13 0.09 0.13 -0.03 -0.00 0.03 -0.00 0.05 -0.13 -0.01 0.09 -0.03 -0.00 0.07 -0.00 0.04 0.02 -0.00 -0.04 0.02 -0.01 -0.05 0.01 0.00 -0.10 0.01 0.04 -0.11 -0.00 0.07 0.11 0.00 -0.06 0.16 -0.14 -0.17 -0.35 0.26 0.37 0.16 -0.14 -0.17 -0.07 -0.01 0.08 0.18 0.41 -0.08 -0.01 0.03 -0.04 -0.30 0.01 -0.26 -0.01 -0.13 0.03 0.01 0.05 0.02 0.01 -0.17 0.07 0.01 0.04 0.01 0.04 -0.00 -0.01 0.01 0.04 -0.02 0.03 0.01 -0.00 0.01 -0.12 0.01 0.04 0.03 -0.01 0.01 0.03 0.02 -0.01 0.03 0.01 0.00 -0.16 0.09 -0.04 0.02 0.05 -0.06 0.03 0.05 0.04 0.03 0.01 0.06 -0.13 0.09 -0.00 -0.14 0.12 -0.06 0.03 0.04 0.11 -0.21 0.13 0.04 -0.15 0.16 0.06 -0.18 0.12 0.03 0.00 -0.00 0.04 0.07 -0.15 0.00 0.14 0.06 0.06 0.03 -0.03 -0.00 0.06 0.05 0.01 0.03 0.01 -0.01 0.05 0.01 -0.05 0.01 0.06 -0.08 0.02 0.06 0.05 0.04 0.01 -0.04 -0.15 0.13 0.14 -0.20 0.13 0.01 -0.15 0.20 0.02 -0.02 -0.01 0.01 -0.01 0.00 -0.00 -0.03 -0.12 0.04 0.06 0.02 0.10 -0.10 -0.11 -0.11 0.00 0.15 -0.06 0.01 0.06 -0.05 -0.01 0.09 -0.13 -0.04 -0.06 -0.06 -0.03 0.11 0.09 -0.05 -0.20 -0.02 -0.01 0.07 0.21 0.06 -0.13 0.10 0.09 -0.03 0.13 0.03 -0.02 -0.05 0.03 0.04 -0.09 0.06 0.17 -0.05 0.03 0.17 -0.18 -0.02 0.07 -0.01 0.03 0.03 -0.01 0.04 0.00 -0.11 0.04 0.21 0.02 0.01 -0.02 0.04 0.01 -0.06 0.05 0.02 -0.05 -0.04 -0.04 -0.05 -0.03 -0.04 0.15 -0.06 -0.07 0.08 0.04 -0.17 -0.14 -0.04 0.05 -0.27 0.11 0.11 -0.09 0.18 0.01 -0.06 -0.16 0.07 0.23 -0.08 0.00 0.23 -0.27 -0.02 0.11 0.01 0.05 0.01 0.01 -0.01 -0.04 0.06 -0.02 -0.08 0.02 -0.05 -0.15 0.01 -0.01 0.01 0.09 0.06 0.09 -0.01 0.01 -0.01 -0.02 0.02 -0.01 -0.05 0.03 0.08 -0.02 0.02 -0.02 -0.02 0.01 0.04 -0.04 -0.02 -0.03 -0.02 -0.02 0.03 0.20 0.13 0.05 -0.03 0.01 -0.01 0.05 -0.01 -0.08 0.03 -0.09 -0.06 -0.02 0.01 -0.10 -0.01 0.01 0.01 -0.08 -0.12 -0.06 -0.11 -0.06 -0.08 -0.06 0.01 0.04 0.00 0.01 0.01 -0.00 -0.00 0.01 -0.12 -0.11 -0.06 0.01 -0.00 0.00 0.01 -0.01 0.00 0.01 -0.01 0.00 -0.01 -0.02 -0.03 0.02 -0.03 0.08 -0.00 -0.06 -0.00 0.40 0.39 -0.14 0.29 0.16 0.43 0.09 -0.11 -0.05 0.01 0.06 -0.13 -0.09 -0.17 -0.05 -0.15 -0.04 -0.11 -0.10 0.02 0.06 -0.01 -0.01 0.01 0.02 -0.00 0.00 0.02 -0.02 -0.00 0.02 -0.05 -0.08 -0.00 0.00 -0.05 0.02 -0.01 0.01 -0.11 -0.08 0.01 0.14 0.19 -0.04 0.08 -0.28 -0.17 -0.10 0.15 0.15 0.08 -0.14 -0.07 -0.08 0.08 0.04 -0.02 0.05 0.06 0.06 0.02 -0.05 0.06 0.18 0.11 0.03 0.01 -0.02 0.02 -0.01 -0.01 0.01 0.00 -0.02 -0.12 0.13 0.14 -0.02 -0.02 0.00 -0.01 -0.01 -0.01 -0.01 -0.17 -0.11 -0.09 0.04 0.06 -0.06 0.00 0.08 -0.02 -0.02 0.00 -0.00 -0.05 -0.01 0.09 -0.13 -0.05 0.04 -0.14 -0.05 -0.02 0.10 0.06 -0.31 0.06 0.07 0.02 0.11 0.09 -0.01 -0.01 -0.00 0.08 -0.03 -0.15 0.03 -0.02 -0.01 0.02 0.01 -0.02 -0.03 -0.03 0.02 -0.02 -0.00 -0.01 -0.04 -0.26 -0.17 -0.11 -0.01 0.08 0.05 -0.04 -0.01 0.17 -0.17 -0.15 -0.04 0.27 0.17 -0.10 0.13 -0.17 0.03 -0.00 0.02 0.08 -0.06 0.10 -0.07 0.03 -0.05 0.01 -0.05 0.01 0.28 -0.21 0.31 0.03 -0.02 0.02 -0.02 0.02 -0.00 -0.03 0.08 0.06 0.00 0.02 0.01 0.11 -0.11 0.19 0.02 0.01 -0.01 0.02 -0.01 -0.02 0.01 0.01 -0.02 0.08 -0.09 0.02 -0.02 -0.03 -0.01 -0.04 -0.01 -0.01 -0.02 -0.03 0.00 -0.07 -0.12 -0.04 0.10 0.08 -0.04 -0.04 -0.03 -0.00 -0.14 -0.04 -0.06 -0.03 0.14 -0.07 -0.12 0.08 -0.09 0.01 0.03 0.01 -0.15 0.16 -0.21 -0.06 0.33 0.24 0.04 0.02 -0.02 -0.00 0.04 0.04 0.05 -0.02 -0.01 0.01 0.03 -0.02 -0.01 -0.05 -0.02 -0.07 -0.00 -0.01 -0.05 -0.05 0.00 0.18 0.13 -0.01 -0.22 -0.08 -0.08 -0.04 0.25 -0.09 0.02 0.06 0.01 -0.03 0.01 -0.01 0.02 -0.06 -0.00 -0.10 -0.17 -0.03 0.13 0.20 0.03 -0.08 0.06 0.14 0.14 0.09 -0.07 -0.05 0.03 0.08 -0.07 -0.04 -0.05 0.00 -0.05 0.02 -0.03 0.02 -0.06 0.03 0.11 -0.05 -0.02 0.01 -0.04 -0.02 0.01 -0.04 0.02 -0.02 -0.00 0.21 -0.03 -0.16 -0.01 0.02 0.01 0.02 -0.00 0.04 -0.12 0.03 0.08 0.10 -0.04 -0.14 0.14 -0.10 -0.09 0.01 -0.00 0.05 -0.02 0.01 0.01 -0.07 0.04 0.16 -0.15 0.00 0.16 -0.03 -0.05 -0.05 0.09 -0.10 0.21 0.03 -0.22 -0.11 -0.20 -0.05 0.07 -0.02 -0.05 -0.27 -0.02 0.02 -0.05 0.03 -0.06 -0.01 -0.02 0.07 0.01 0.02 -0.01 0.05 -0.18 0.06 0.13 0.12 -0.18 -0.16 0.04 0.06 0.04 -0.15 0.16 0.23 0.03 -0.10 -0.14 -0.00 0.01 -0.01 -0.12 0.17 -0.03 -0.00 -0.01 0.01 0.18 -0.06 -0.10 -0.06 -0.01 0.10 0.04 -0.03 0.02 -0.02 -0.01 0.08 -0.09 -0.02 -0.05 -0.00 -0.01 0.01 0.18 -0.10 0.04 0.05 -0.00 -0.02 -0.09 -0.11 0.18 -0.11 -0.04 0.18 -0.14 -0.05 0.10 -0.00 0.00 0.02 0.11 0.02 -0.05 0.04 0.00 -0.09 -0.13 -0.02 0.05 -0.01 -0.00 0.01 0.00 0.02 0.02 0.14 0.10 -0.19 -0.01 -0.01 -0.01 0.01 0.00 -0.02 0.00 -0.01 -0.02 -0.02 -0.02 -0.03 -0.01 -0.00 -0.01 0.04 0.01 0.01 0.34 -0.01 -0.09 0.33 -0.19 0.20 -0.22 -0.04 0.21 -0.22 0.02 0.16 0.17 -0.05 -0.09 0.08 -0.02 -0.06 -0.20 -0.03 0.08 0.00 0.02 0.02 -0.02 -0.01 -0.01 0.02 0.01 -0.03 0.03 -0.01 -0.10 0.01 -0.02 0.03 -0.00 0.02 -0.00 0.01 0.01 -0.02 -0.02 -0.04 0.00 0.03 -0.10 0.05 -0.07 0.03 -0.02 0.10 -0.05 0.05 -0.04 0.04 -0.02 -0.05 0.18 -0.03 -0.00 -0.01 0.01 -0.06 0.02 -0.01 0.02 -0.00 0.00 0.02 -0.00 0.00 0.01 0.01 -0.01 0.03 -0.03 -0.06 -0.00 -0.01 0.01 -0.01 -0.00 -0.00 -0.05 -0.08 0.02 0.05 -0.02 -0.04 0.04 -0.06 -0.07 -0.02 -0.00 0.00 0.02 0.01 0.00 -0.05 0.02 0.05 -0.04 0.05 0.07 0.06 0.06 0.00 -0.28 0.31 -0.44 0.10 0.58 0.19 0.01 -0.01 0.01 -0.02 0.01 0.03 0.02 -0.00 -0.00 0.01 0.02 -0.01 -0.00 -0.02 0.01 -0.01 -0.00 -0.01 -0.13 -0.12 0.02 0.06 -0.10 -0.11 0.04 0.00 -0.01 -0.09 0.02 0.10 0.10 0.14 -0.01 -0.00 0.00 -0.00 -0.02 -0.07 -0.03 -0.00 -0.00 0.00 -0.02 0.01 0.03 0.00 -0.01 0.01 0.02 -0.01 -0.00 0.01 -0.01 0.01 -0.01 0.00 -0.01 -0.01 0.02 -0.01 0.10 0.10 0.02 -0.00 -0.00 -0.01 -0.10 -0.06 -0.10 -0.11 0.02 -0.10 -0.04 -0.12 -0.02 -0.00 0.00 0.01 0.00 0.13 0.02 0.10 -0.01 0.08 -0.01 -0.01 0.01 -0.01 0.00 0.01 -0.01 0.01 0.02 0.09 0.07 0.08 -0.01 -0.00 0.00 0.01 -0.00 -0.01 0.01 -0.01 -0.02 0.01 0.01 -0.00 -0.04 0.04 -0.08 0.02 0.09 0.02 0.29 0.43 -0.18 0.26 0.07 0.43 -0.17 0.07 -0.19 -0.02 -0.26 -0.03 -0.02 0.27 0.03 0.19 -0.06 0.15 -0.02 -0.02 0.01 -0.02 0.02 0.03 -0.02 0.00 0.01 0.02 -0.00 -0.02 0.02 0.02 -0.01 0.01 0.01 0.01 -0.04 0.07 -0.04 0.01 -0.02 -0.01 -0.03 -0.03 -0.04 0.02 0.03 -0.12 -0.15 0.10 0.09 -0.05 0.01 -0.11 0.05 0.01 0.05 -0.02 -0.04 0.17 0.09 -0.05 0.03 -0.00 0.01 0.19 0.03 -0.07 -0.00 0.04 -0.02 -0.02 0.01 -0.07 -0.01 0.01 -0.01 -0.03 0.00 0.01 0.05 0.04 -0.03 0.00 0.10 0.03 -0.07 0.04 -0.02 -0.03 0.11 -0.10 -0.13 -0.01 0.03 0.03 0.03 -0.02 -0.05 -0.08 0.06 0.06 -0.11 0.09 0.10 -0.04 -0.01 0.03 0.04 -0.10 0.37 -0.21 -0.23 0.11 0.22 0.07 -0.08 0.13 -0.03 0.23 0.05 0.02 -0.09 0.01 -0.07 -0.01 -0.01 -0.00 0.06 0.11 -0.06 0.02 0.20 0.06 -0.10 0.22 -0.17 -0.24 0.11 -0.09 -0.14 -0.11 0.09 0.10 -0.11 -0.04 0.11 0.27 0.07 0.20 -0.01 0.03 -0.01 -0.11 -0.22 0.07 -0.04 -0.04 0.01 0.01 -0.01 0.01 0.00 0.02 -0.05 0.02 -0.00 0.01 0.00 0.01 -0.00 -0.01 0.02 -0.03 -0.01 -0.03 0.03 -0.03 0.02 -0.04 0.02 -0.02 0.01 0.03 -0.01 -0.01 0.02 -0.01 -0.01 0.03 0.03 0.03 -0.00 -0.01 0.02 0.00 -0.01 -0.00 -0.00 -0.01 0.01 0.06 0.03 0.04 -0.01 0.12 0.01 -0.03 -0.00 0.02 -0.16 0.12 -0.20 -0.11 0.13 -0.27 -0.17 0.06 -0.28 0.02 0.01 -0.00 -0.02 0.03 -0.07 0.04 0.05 -0.03 0.00 -0.03 0.02 -0.03 -0.01 0.04 0.05 0.00 -0.03 0.03 0.00 -0.02 0.00 -0.03 0.01 0.02 -0.02 -0.01 -0.01 -0.01 0.01 0.09 0.24 0.10 -0.32 0.05 -0.22 -0.05 0.29 -0.37 0.02 0.01 -0.01 -0.04 -0.01 -0.03 -0.05 0.12 -0.07 -0.01 -0.01 0.00 -0.05 0.05 0.03 0.00 -0.01 0.02 0.08 -0.01 -0.03 0.02 0.00 0.02 0.01 0.00 -0.01 0.00 -0.00 -0.06 -0.00 -0.11 0.12 -0.03 0.04 -0.07 0.04 -0.12 0.03 0.22 -0.02 -0.14 -0.03 -0.12 0.04 0.03 0.02 -0.00 -0.09 -0.04 0.14 0.13 -0.06 -0.08 -0.00 -0.00 0.02 -0.00 0.01 -0.01 -0.02 0.05 0.07 -0.11 0.00 0.09 -0.01 0.01 0.04 0.06 -0.02 0.01 0.05 -0.04 -0.01 0.02 0.01 -0.00 -0.00 -0.01 -0.03 0.07 -0.01 -0.09 -0.04 -0.10 0.14 0.01 -0.14 0.08 0.42 0.06 -0.37 -0.08 -0.12 0.08 -0.17 -0.10 0.21 0.37 -0.06 -0.18 -0.01 -0.01 0.02 -0.10 0.07 0.11 -0.03 0.07 0.11 0.07 -0.02 -0.00 0.04 0.01 -0.02 -0.02 -0.01 -0.01 -0.04 0.08 -0.05 -0.01 -0.01 0.00 -0.04 0.03 0.02 0.00 -0.00 -0.00 0.04 0.01 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.06 0.07 -0.02 0.03 -0.02 0.03 -0.08 0.00 -0.08 -0.06 0.08 0.22 -0.05 -0.18 0.02 0.02 -0.01 0.16 0.02 -0.08 -0.12 -0.08 0.14 0.01 -0.00 0.00 0.01 0.01 -0.02 -0.01 0.03 0.03 -0.07 0.00 0.07 -0.00 0.01 0.02 0.04 -0.01 0.01 0.03 -0.02 0.00 0.01 0.00 0.00 -0.01 -0.01 0.01 0.02 -0.02 -0.04 0.00 -0.04 0.07 0.01 -0.07 0.08 -0.23 -0.06 0.15 0.43 -0.00 -0.36 0.35 0.05 -0.23 -0.23 -0.14 0.31 0.01 -0.00 -0.00 -0.05 0.04 0.06 -0.01 0.05 0.06 0.04 -0.01 0.01 0.01 0.01 0.00 0.02 0.01 -0.01 -0.00 0.01 -0.01 0.04 0.04 0.01 0.03 0.06 0.04 -0.00 -0.01 0.03 -0.02 -0.08 0.00 0.02 -0.00 0.03 -0.01 -0.00 -0.01 0.02 -0.03 -0.10 -0.01 -0.00 0.03 -0.05 0.05 -0.15 -0.01 -0.02 0.01 0.01 -0.01 -0.01 0.02 -0.02 -0.02 -0.11 -0.02 0.14 0.01 0.00 -0.00 0.00 -0.01 0.01 -0.02 -0.01 0.02 -0.17 0.03 0.21 0.11 -0.10 -0.08 -0.03 -0.00 0.03 0.05 -0.15 -0.12 -0.09 0.06 0.02 -0.06 0.04 -0.02 0.02 0.00 -0.01 0.05 -0.06 0.00 0.12 -0.12 -0.21 -0.08 -0.01 0.08 0.00 -0.04 -0.05 0.03 0.00 -0.04 0.05 -0.02 -0.05 0.04 0.01 -0.02 0.03 -0.02 0.01 -0.04 -0.02 0.02 0.39 -0.22 -0.27 0.21 -0.38 -0.39 -0.10 0.10 0.01 0.03 0.01 -0.02 -0.06 -0.04 -0.06 0.01 -0.02 0.01 -0.11 -0.13 0.01 -0.09 -0.16 -0.03 -0.00 -0.00 0.00 0.15 0.09 -0.08 0.00 0.00 0.01 -0.00 -0.00 -0.00 -0.01 0.02 0.00 -0.02 -0.01 -0.02 0.05 0.00 0.04 0.01 0.03 -0.00 -0.01 0.02 0.01 -0.02 0.03 0.02 0.05 0.23 0.04 -0.01 -0.00 -0.00 -0.01 0.02 -0.01 -0.00 -0.00 0.00 -0.15 0.30 0.14 0.18 0.09 -0.02 0.02 0.00 -0.03 0.17 0.04 -0.08 0.12 0.12 0.15 0.10 -0.04 0.03 0.00 0.00 0.00 -0.04 0.05 -0.10 -0.02 0.12 0.08 0.08 0.01 -0.08 -0.07 0.07 0.11 -0.02 0.00 0.04 -0.06 0.03 0.05 -0.04 -0.01 0.02 -0.04 0.03 -0.01 -0.01 -0.01 0.00 0.24 -0.07 -0.19 0.49 -0.02 -0.23 0.10 0.19 0.17 0.00 0.01 0.00 0.06 -0.02 0.05 -0.00 0.01 -0.01 -0.01 0.03 -0.02 0.00 0.11 -0.01 -0.01 0.02 0.01 0.08 -0.07 -0.05 -0.05 0.02 0.01 -0.03 -0.02 -0.01 0.04 -0.02 0.03 -0.01 0.00 0.02 0.25 -0.25 0.18 -0.05 -0.03 0.04 0.02 -0.01 -0.02 0.02 -0.02 -0.02 -0.10 0.03 -0.11 0.02 -0.00 -0.01 0.02 -0.02 -0.00 -0.04 0.02 0.01 -0.08 0.16 0.04 -0.14 -0.06 -0.11 -0.05 -0.01 0.05 0.07 0.05 -0.04 -0.12 -0.08 0.01 0.05 -0.04 -0.01 -0.04 -0.02 -0.01 0.01 0.10 -0.37 -0.12 0.34 0.34 -0.06 -0.03 0.06 0.03 -0.06 -0.06 0.08 0.01 -0.09 0.09 -0.02 -0.07 0.09 0.01 -0.06 0.10 -0.01 -0.05 -0.05 0.05 0.03 -0.18 -0.14 -0.18 0.17 0.03 -0.08 -0.18 -0.16 0.10 -0.04 -0.03 -0.02 0.01 -0.00 0.01 -0.04 0.05 -0.01 0.00 0.01 -0.00 -0.06 0.06 0.05 0.00 0.00 -0.00 0.02 -0.02 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 -0.00 -0.01 0.04 0.01 -0.05 0.00 -0.02 0.00 0.20 0.01 -0.16 -0.01 -0.05 0.03 -0.01 -0.07 0.04 -0.01 -0.00 -0.01 -0.04 -0.05 0.07 -0.03 -0.07 0.07 0.01 0.00 0.00 -0.02 0.02 0.01 -0.02 -0.01 -0.01 0.21 0.01 -0.15 0.01 0.00 -0.00 -0.02 -0.01 0.00 0.01 -0.01 -0.01 0.01 0.00 0.00 -0.01 0.01 -0.05 -0.01 0.03 0.01 -0.09 -0.06 0.04 -0.08 0.08 -0.17 -0.28 -0.11 0.26 -0.26 -0.14 0.26 -0.34 -0.12 0.31 -0.30 -0.14 0.32 0.01 0.01 0.00 -0.02 -0.02 -0.02 0.02 -0.00 -0.01 -0.03 -0.02 0.02 0.01 0.00 0.00 0.01 -0.01 0.04 0.00 -0.00 0.00 -0.01 -0.01 -0.02 -0.01 -0.03 -0.00 -0.00 -0.01 0.01 0.16 -0.10 0.16 0.02 -0.00 0.01 0.01 0.00 0.00 -0.02 -0.01 -0.05 -0.01 -0.00 0.01 -0.04 0.07 -0.06 0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.16 0.13 0.02 -0.00 0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.01 0.01 0.08 0.04 -0.15 -0.13 0.04 -0.07 0.00 0.00 -0.00 0.12 0.04 -0.06 0.04 -0.11 -0.07 -0.13 0.13 0.22 0.02 0.00 -0.00 0.01 -0.06 0.15 0.06 -0.18 -0.21 0.02 0.01 -0.01 -0.01 0.01 0.05 -0.01 0.00 0.00 -0.02 0.00 0.01 -0.01 0.00 0.01 -0.02 0.00 0.01 0.00 -0.02 0.00 -0.06 -0.13 -0.25 0.33 -0.03 -0.19 0.29 -0.43 -0.31 0.03 0.00 -0.01 0.04 -0.01 0.02 0.01 -0.01 0.01 -0.01 0.02 -0.00 0.02 -0.03 -0.01 -0.01 -0.00 0.00 0.12 -0.07 0.19 0.04 -0.02 -0.02 0.03 0.02 0.02 -0.08 0.03 0.03 0.01 -0.01 0.01 -0.16 0.14 -0.05 -0.00 0.00 0.00 -0.00 0.02 0.00 -0.01 0.01 -0.00 0.02 -0.03 -0.16 -0.01 0.01 -0.00 -0.01 0.01 -0.01 0.03 -0.02 -0.01 -0.09 0.11 0.02 -0.06 -0.06 -0.15 -0.01 0.01 -0.01 -0.01 0.08 0.04 -0.13 -0.01 0.07 0.16 -0.13 -0.12 0.03 0.02 0.02 -0.05 -0.05 0.35 0.01 -0.25 -0.20 0.05 0.02 -0.03 0.01 0.00 0.07 -0.00 0.02 -0.01 -0.01 0.02 -0.00 -0.00 0.01 -0.00 -0.01 0.02 -0.01 0.06 -0.05 -0.04 -0.24 -0.02 -0.07 -0.08 0.20 0.18 -0.41 0.10 0.38 0.03 0.02 0.03 0.00 -0.00 0.00 -0.04 0.05 -0.04 -0.00 -0.00 0.00 -0.03 0.00 0.06 -0.01 0.01 0.01 0.01 -0.01 0.01 0.01 -0.00 -0.01 0.01 0.01 0.01 -0.02 0.01 0.01 0.07 0.12 -0.27 -0.03 0.01 -0.01 -0.02 0.10 0.05 -0.06 0.11 0.08 0.15 -0.09 0.28 -0.00 0.00 -0.00 -0.06 -0.03 -0.19 0.13 -0.23 -0.01 0.01 -0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.07 -0.16 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 0.02 -0.02 -0.01 -0.00 0.07 0.10 -0.27 0.07 0.15 -0.18 0.16 0.04 0.13 0.26 -0.10 0.19 0.15 -0.04 -0.36 0.24 -0.13 -0.27 0.02 -0.02 -0.02 -0.00 0.01 -0.01 0.01 0.00 0.00 0.00 -0.00 0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 0.03 -0.08 0.02 0.01 0.01 -0.00 0.00 0.02 -0.01 0.01 -0.02 -0.02 0.02 0.02 -0.02 -0.01 0.02 0.01 0.01 -0.01 -0.01 -0.00 -0.01 -0.00 0.04 -0.16 0.19 0.02 0.00 0.02 0.09 -0.04 0.07 0.02 0.36 0.02 0.12 -0.06 0.02 0.02 0.00 0.01 -0.20 0.21 -0.12 -0.10 -0.21 -0.08 -0.01 0.02 0.02 -0.00 0.00 0.01 -0.00 -0.04 0.04 -0.04 0.10 -0.16 -0.01 0.00 -0.02 -0.02 -0.03 -0.01 -0.03 -0.01 -0.00 0.00 -0.00 -0.00 -0.02 -0.00 -0.02 -0.01 0.01 0.01 0.12 -0.09 0.13 0.09 -0.18 0.26 -0.09 0.38 0.02 0.01 0.14 0.09 -0.32 0.04 -0.01 -0.26 -0.23 0.04 -0.02 0.06 0.06 -0.00 -0.04 0.03 -0.01 -0.01 -0.04 -0.00 -0.01 -0.03 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 0.01 -0.00 0.00 -0.00 -0.00 -0.06 0.20 0.21 0.05 0.00 -0.05 0.03 -0.15 -0.14 -0.08 0.11 0.11 0.06 0.06 0.06 -0.01 -0.00 0.02 0.01 -0.01 -0.02 0.00 -0.00 0.00 0.00 0.01 -0.00 0.01 -0.00 -0.00 0.03 -0.00 0.00 -0.01 0.01 -0.00 -0.01 -0.01 -0.00 0.04 -0.16 -0.17 -0.01 0.01 0.02 -0.01 -0.03 0.05 0.00 0.01 -0.01 -0.01 0.00 -0.03 -0.01 -0.04 -0.02 -0.04 -0.00 0.01 -0.04 -0.01 -0.00 0.21 0.05 0.06 0.05 0.03 0.05 -0.01 -0.00 0.02 -0.01 -0.01 0.01 -0.01 0.01 -0.00 -0.00 0.00 0.00 -0.03 0.00 0.01 -0.02 -0.01 0.01 0.18 -0.57 -0.56 -0.00 -0.04 0.04 0.02 -0.03 -0.07 0.03 -0.04 -0.07 -0.01 -0.04 -0.05 0.02 -0.01 0.02 0.00 -0.01 0.00 -0.05 -0.09 0.02 0.03 0.06 0.01 -0.02 0.06 0.06 -0.19 -0.11 0.05 0.01 -0.03 -0.03 -0.02 0.03 0.03 0.04 -0.03 -0.06 0.02 -0.01 0.05 -0.02 -0.11 -0.03 0.01 -0.01 0.01 0.00 0.05 -0.00 0.02 -0.01 -0.01 -0.16 -0.05 -0.07 -0.03 0.03 -0.01 -0.02 -0.03 -0.01 0.01 -0.04 -0.04 -0.03 -0.09 -0.03 -0.01 0.32 -0.30 -0.00 0.02 -0.02 0.08 -0.13 0.22 0.17 0.23 0.03 0.19 0.10 0.04 -0.01 -0.01 -0.01 0.12 -0.01 -0.15 0.05 0.03 -0.02 -0.04 -0.03 0.09 0.04 -0.05 -0.05 -0.02 0.06 -0.01 0.00 0.01 -0.00 -0.05 0.01 0.01 -0.04 -0.04 0.02 0.04 -0.15 -0.14 0.04 0.36 -0.28 0.01 -0.08 0.28 0.07 0.05 0.18 0.01 -0.03 -0.03 0.00 -0.00 -0.00 0.03 -0.05 0.03 -0.00 -0.00 0.00 -0.08 0.06 0.10 -0.03 0.01 0.00 0.02 -0.01 -0.03 0.02 0.02 -0.00 0.03 0.02 0.03 -0.10 -0.02 0.01 0.28 -0.18 -0.24 -0.06 -0.03 0.01 0.08 -0.09 -0.00 -0.03 0.03 0.10 -0.17 0.01 -0.07 0.02 -0.02 -0.02 0.11 0.08 0.04 -0.03 0.08 -0.12 0.03 -0.01 -0.00 -0.02 0.01 0.02 -0.01 0.02 0.02 -0.12 0.11 0.01 0.01 -0.01 -0.01 0.02 -0.01 -0.02 -0.02 0.02 0.02 0.04 -0.00 -0.00 -0.10 -0.01 -0.05 -0.11 0.03 0.05 0.10 -0.35 -0.09 0.23 -0.19 -0.39 -0.08 0.10 -0.03 -0.12 0.14 -0.12 0.26 0.03 -0.08 0.19 0.07 -0.19 0.08 -0.03 -0.04 -0.02 0.03 0.03 0.05 -0.05 -0.06 0.04 -0.03 -0.04 0.04 -0.04 -0.02 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.06 -0.06 -0.01 0.01 0.02 -0.06 0.17 0.16 -0.05 0.17 0.17 -0.03 -0.03 -0.03 -0.01 0.01 0.01 0.01 0.00 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.01 0.00 0.00 -0.01 0.01 0.02 -0.00 -0.00 -0.00 0.00 -0.00 0.01 0.04 -0.07 -0.06 0.02 -0.00 -0.01 0.01 -0.02 0.00 0.01 -0.01 -0.00 -0.00 0.02 -0.00 -0.01 0.00 0.01 0.01 -0.01 -0.01 0.09 -0.17 -0.17 -0.10 -0.02 -0.04 -0.03 0.01 -0.01 0.00 0.02 -0.00 -0.01 0.01 0.03 0.01 -0.01 0.00 0.01 -0.01 0.01 -0.01 -0.00 0.00 -0.01 -0.00 0.01 0.12 -0.21 -0.21 0.03 -0.03 -0.01 -0.03 0.04 0.02 -0.02 0.02 0.02 0.25 -0.56 -0.54 -0.03 -0.00 -0.02 0.00 -0.01 0.00 -0.02 -0.01 -0.00 -0.05 -0.00 0.03 0.04 0.02 0.03 -0.07 -0.05 0.09 -0.03 -0.04 -0.00 -0.05 -0.02 -0.02 0.17 0.01 -0.09 0.05 -0.02 -0.03 0.10 0.00 -0.03 0.03 -0.01 -0.01 -0.01 0.01 0.03 -0.03 -0.01 -0.01 -0.14 0.11 0.21 0.02 0.02 -0.00 0.00 -0.00 -0.03 -0.04 0.00 -0.01 0.22 -0.02 -0.12 0.09 -0.12 -0.01 -0.03 0.02 0.01 -0.01 0.18 0.00 -0.12 0.05 0.07 0.12 -0.05 -0.11 -0.05 -0.00 -0.00 0.19 -0.01 -0.06 0.22 -0.02 -0.13 -0.02 -0.06 0.02 0.02 -0.01 -0.09 -0.04 0.02 0.02 -0.04 0.01 -0.00 0.05 0.01 -0.02 0.05 -0.01 -0.04 -0.10 -0.04 -0.01 0.34 -0.25 -0.20 -0.22 0.38 0.26 -0.14 0.11 0.08 -0.05 0.04 0.01 -0.07 -0.02 -0.05 -0.00 0.01 -0.00 -0.05 -0.05 -0.01 0.08 0.06 -0.02 -0.11 0.04 0.03 -0.13 -0.15 0.04 0.09 0.00 -0.04 0.10 0.01 0.01 -0.25 -0.13 -0.06 -0.01 0.03 0.02 -0.16 -0.17 0.01 -0.06 0.01 0.04 0.02 -0.00 -0.04 0.04 0.01 -0.00 0.04 -0.14 0.05 -0.04 -0.02 0.01 -0.02 -0.00 0.04 0.06 -0.02 0.03 0.20 0.16 0.13 0.03 -0.07 0.12 0.06 -0.01 -0.03 0.15 0.26 -0.07 -0.04 0.01 -0.08 0.08 0.14 0.00 0.09 0.04 0.04 -0.17 -0.08 -0.24 -0.31 0.02 0.07 -0.01 0.03 0.02 0.05 -0.04 -0.03 0.09 -0.00 -0.07 0.11 0.00 -0.06 -0.07 0.00 0.03 -0.06 0.00 0.04 0.19 -0.02 -0.03 0.15 0.07 0.23 0.17 0.22 -0.11 -0.02 0.04 -0.10 0.06 0.05 0.10 -0.01 -0.00 -0.01 0.01 -0.01 -0.00 -0.01 -0.01 -0.00 0.03 0.00 -0.04 0.00 -0.00 -0.00 -0.03 -0.01 0.02 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.00 -0.01 -0.06 0.04 0.17 -0.01 -0.01 0.00 0.21 0.02 -0.16 -0.09 -0.00 0.06 -0.10 -0.05 0.05 0.03 -0.04 -0.02 0.11 0.05 -0.09 0.11 -0.01 -0.10 -0.00 0.00 -0.00 0.01 0.03 0.04 -0.01 -0.00 0.02 -0.18 -0.01 0.14 0.03 0.03 -0.01 0.01 -0.01 -0.03 -0.00 0.03 0.01 -0.00 -0.00 -0.00 0.02 -0.01 -0.00 0.01 -0.01 -0.01 -0.11 0.02 0.20 -0.18 0.12 0.04 -0.45 -0.05 0.32 -0.41 -0.10 0.32 0.10 0.04 -0.09 0.15 -0.03 -0.09 -0.00 0.00 0.00 -0.05 0.07 0.10 0.06 -0.00 -0.05 -0.02 0.01 -0.00 -0.00 -0.01 -0.01 -0.02 -0.01 -0.02 0.00 -0.00 0.00 -0.02 -0.02 -0.00 -0.04 -0.01 0.03 0.11 -0.04 -0.02 -0.11 -0.05 0.12 -0.08 -0.00 0.03 -0.08 -0.01 -0.02 0.26 0.09 0.02 0.04 -0.00 -0.04 0.03 0.05 -0.05 -0.03 -0.01 0.03 0.01 0.01 -0.00 0.01 -0.00 -0.02 0.12 -0.15 -0.10 -0.01 0.00 0.02 -0.02 -0.01 0.01 -0.05 0.02 -0.03 0.00 0.11 0.13 -0.02 -0.01 0.02 0.03 0.01 -0.03 0.09 0.07 -0.04 0.03 -0.04 -0.10 -0.01 0.11 0.06 -0.09 -0.04 -0.04 0.24 0.06 0.12 0.34 -0.02 -0.09 -0.01 -0.03 -0.00 0.04 -0.02 -0.08 0.08 0.02 -0.07 0.08 0.02 -0.08 0.01 -0.01 0.01 -0.00 -0.01 0.00 -0.17 0.02 0.02 -0.30 0.30 0.40 0.20 -0.03 -0.17 -0.13 0.06 0.07 -0.06 -0.05 -0.08 -0.02 -0.00 -0.01 0.00 -0.00 0.00 -0.02 -0.02 0.00 0.01 0.00 -0.00 0.05 -0.04 -0.04 0.09 -0.03 -0.10 -0.03 0.02 -0.00 -0.02 0.00 0.00 0.03 0.08 0.21 -0.00 0.01 0.01 -0.08 0.02 -0.06 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.01 -0.06 0.01 0.01 0.00 0.01 -0.00 -0.01 -0.00 0.01 0.02 -0.03 0.07 -0.02 0.06 -0.09 0.04 0.03 -0.00 0.01 -0.00 0.06 -0.01 0.06 -0.13 0.05 -0.02 0.10 0.06 -0.04 -0.03 -0.02 -0.01 -0.04 0.09 0.18 0.01 0.07 0.22 -0.03 -0.00 0.03 -0.01 0.00 -0.03 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.01 0.01 0.01 -0.01 -0.00 -0.05 0.11 0.06 0.44 -0.25 -0.39 -0.05 -0.03 0.08 0.23 -0.34 -0.38 -0.04 -0.03 -0.01 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 0.00 -0.00 0.02 -0.01 -0.02 -0.01 0.00 0.00 -0.00 0.00 0.00 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.02 -0.00 -0.01 -0.12 0.21 -0.04 0.00 -0.00 0.00 0.03 -0.02 -0.00 0.06 0.05 0.15 -0.08 -0.12 -0.07 -0.00 0.00 0.00 0.09 0.02 0.20 -0.08 -0.19 -0.07 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.01 0.12 -0.09 -0.00 0.00 -0.00 0.01 -0.00 0.00 -0.01 -0.00 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 -0.02 -0.01 -0.01 -0.15 0.23 -0.04 -0.19 0.27 -0.05 0.29 0.15 -0.14 0.14 0.01 -0.27 0.40 -0.14 -0.03 0.29 -0.25 -0.13 0.01 -0.01 -0.00 -0.02 0.01 0.02 0.00 0.00 -0.00 -0.01 0.02 0.02 0.01 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.01 0.02 -0.00 -0.00 -0.00 0.01 0.00 -0.00 0.04 0.01 -0.04 -0.05 -0.01 0.05 0.00 0.00 -0.00 0.05 0.01 -0.05 -0.07 -0.01 0.06 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.00 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 -0.03 -0.03 0.05 -0.01 0.01 -0.04 -0.31 -0.06 0.24 0.38 0.07 -0.32 -0.36 -0.06 0.28 0.45 0.08 -0.37 -0.00 0.00 -0.00 0.01 -0.01 -0.02 0.00 0.01 -0.00 0.02 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 0.00 0.00 0.02 0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.00 -0.07 0.01 -0.10 0.01 0.01 0.00 -0.08 -0.02 0.06 0.10 0.03 -0.00 0.03 -0.01 -0.04 -0.02 0.00 0.02 0.11 0.01 0.00 0.02 -0.02 -0.06 -0.00 -0.00 0.00 0.02 -0.01 0.02 0.00 -0.01 -0.02 -0.07 0.01 0.03 0.01 -0.01 0.02 -0.01 -0.01 -0.04 0.01 0.03 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.13 0.18 -0.26 0.07 -0.03 0.20 -0.30 -0.05 0.33 -0.21 -0.02 0.16 -0.37 -0.17 0.41 -0.27 -0.10 0.22 0.00 -0.00 -0.00 -0.06 0.06 0.07 -0.00 -0.03 0.00 -0.11 0.04 0.07 0.00 0.00 0.00 0.01 0.00 0.01 0.00 -0.00 -0.00 0.01 0.01 0.00 0.01 0.01 0.01 0.01 0.00 0.01 -0.10 -0.03 0.08 -0.00 -0.01 0.00 -0.00 0.00 -0.00 0.04 -0.02 -0.06 -0.01 0.01 -0.03 -0.03 -0.03 0.02 -0.03 -0.01 0.02 0.03 0.01 0.00 0.01 -0.00 -0.02 0.09 -0.04 -0.10 0.03 0.00 0.00 0.02 -0.01 -0.02 -0.00 0.00 0.00 -0.07 0.05 -0.04 -0.03 0.06 0.09 -0.02 0.00 0.01 -0.03 0.03 -0.09 0.03 0.05 0.14 -0.03 -0.09 -0.02 -0.01 -0.00 -0.00 0.07 -0.02 -0.09 0.07 -0.00 -0.06 0.03 0.05 -0.06 0.03 -0.01 0.02 -0.06 -0.01 0.07 -0.09 -0.02 0.07 -0.08 -0.04 0.09 -0.12 -0.04 0.11 -0.01 -0.02 -0.01 0.30 -0.30 -0.35 -0.02 0.14 0.02 0.51 -0.25 -0.38 -0.01 0.00 -0.00 0.02 0.00 0.02 0.00 -0.00 -0.00 0.01 0.01 -0.00 0.03 0.02 -0.00 0.04 -0.03 -0.01 0.01 -0.14 -0.05 -0.04 0.03 -0.02 -0.01 0.02 0.01 0.04 0.00 0.21 0.05 0.06 0.03 -0.17 -0.08 -0.11 -0.04 -0.00 0.03 0.01 0.00 -0.02 0.01 -0.01 -0.02 -0.09 0.04 0.05 0.01 0.01 -0.01 0.02 -0.02 -0.02 0.03 -0.01 -0.07 -0.03 0.03 -0.11 0.08 -0.01 0.00 -0.01 0.01 0.01 -0.07 0.09 -0.09 0.16 -0.01 0.08 -0.08 -0.09 0.01 -0.03 -0.02 -0.01 -0.01 0.08 -0.07 0.04 0.17 0.33 -0.13 -0.09 0.17 0.03 -0.00 -0.27 -0.06 -0.01 0.02 -0.07 -0.04 0.04 -0.10 -0.01 0.09 -0.12 -0.06 0.12 -0.10 0.28 0.22 -0.16 0.09 0.16 0.12 0.11 -0.13 -0.06 0.31 0.29 -0.07 -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 -0.01 0.01 0.01 0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 0.01 0.02 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 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 -0.05 -0.03 0.02 0.03 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.10 -0.08 -0.10 0.01 -0.01 -0.02 -0.03 0.03 0.04 0.01 -0.01 -0.01 0.01 -0.00 0.00 -0.01 -0.01 -0.01 0.01 0.00 -0.01 -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 0.00 -0.01 -0.11 0.27 0.28 0.02 -0.01 -0.01 -0.53 0.42 0.57 -0.07 0.05 0.06 -0.02 0.05 0.05 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.02 0.03 0.03 -0.01 0.02 0.01 0.00 0.00 0.01 -0.01 0.03 0.03 -0.01 -0.00 -0.04 -0.01 -0.02 -0.01 0.02 0.01 0.02 0.01 0.00 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.04 -0.12 -0.11 0.02 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.04 0.03 0.06 -0.02 0.01 0.00 0.02 -0.01 -0.02 0.01 -0.01 -0.01 0.03 -0.02 0.00 -0.00 -0.03 -0.06 0.03 0.03 -0.05 -0.00 -0.00 0.07 0.01 0.00 -0.00 0.01 0.01 -0.00 0.02 -0.00 -0.02 0.02 0.01 -0.02 -0.24 0.57 0.59 0.00 -0.00 -0.00 0.25 -0.21 -0.26 0.04 -0.06 -0.06 -0.03 0.10 0.09 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.02 0.04 0.02 0.02 -0.01 0.01 0.01 -0.02 -0.00 -0.02 0.01 -0.01 0.00 0.01 -0.01 0.05 -0.05 0.03 -0.14 -0.13 -0.06 -0.08 -0.01 -0.01 0.07 0.00 -0.07 0.00 0.01 0.04 -0.00 0.03 0.04 -0.02 0.00 0.01 -0.01 -0.02 0.02 -0.03 0.03 0.03 0.01 0.03 -0.00 -0.00 0.01 -0.01 0.01 0.00 -0.00 0.01 -0.01 -0.02 -0.01 0.01 -0.02 0.02 -0.00 0.01 -0.01 -0.01 0.00 -0.03 -0.01 -0.01 0.01 0.01 -0.20 0.08 0.14 0.15 0.30 0.26 -0.42 0.02 -0.09 0.58 0.06 0.01 0.01 0.05 0.06 -0.00 0.18 -0.02 -0.14 0.16 0.11 -0.20 0.01 -0.03 -0.05 -0.01 0.01 0.01 0.00 0.03 0.00 -0.01 0.04 0.04 -0.05 -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 0.02 0.02 -0.01 0.02 0.02 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.02 0.02 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.05 -0.12 -0.12 0.00 0.00 -0.01 0.00 0.01 0.01 -0.01 -0.01 0.01 -0.00 0.00 -0.02 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 0.00 -0.01 -0.00 0.01 0.05 -0.11 -0.11 0.00 -0.00 -0.01 0.00 -0.00 -0.00 -0.01 0.00 0.01 -0.28 0.66 0.65 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.02 -0.01 0.01 -0.06 0.11 0.04 0.08 0.06 -0.12 -0.03 -0.03 0.19 0.15 -0.08 0.06 -0.19 -0.03 0.05 0.04 0.01 -0.11 0.06 0.04 -0.02 0.00 0.02 -0.01 -0.01 -0.00 -0.01 -0.01 -0.00 0.03 0.04 0.00 0.01 0.01 -0.01 0.02 -0.01 -0.02 0.11 -0.04 0.08 0.00 -0.01 0.01 -0.01 -0.01 -0.01 -0.00 0.00 0.01 0.01 -0.04 0.04 -0.06 -0.01 -0.04 0.02 0.02 -0.00 -0.17 0.05 -0.11 -0.07 -0.05 -0.53 0.22 0.29 0.24 -0.07 -0.10 0.12 -0.04 0.07 -0.17 0.04 0.01 -0.06 0.06 -0.00 -0.06 -0.09 0.01 0.07 -0.09 -0.04 0.10 -0.13 -0.12 0.12 -0.03 0.01 0.01 -0.02 -0.06 0.04 -0.04 -0.08 -0.06 -0.29 -0.11 -0.05 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.01 0.01 0.00 -0.05 0.02 -0.04 -0.07 -0.06 -0.07 -0.09 0.06 0.16 0.13 -0.06 -0.09 0.18 0.02 -0.03 -0.02 -0.01 0.11 -0.06 -0.01 0.00 -0.00 -0.01 0.02 0.01 -0.01 0.02 0.01 -0.01 -0.03 -0.03 -0.00 -0.02 -0.01 0.02 -0.02 0.00 0.02 0.06 -0.07 0.10 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 -0.00 -0.01 -0.01 0.03 -0.03 0.06 0.01 0.03 -0.01 -0.01 0.00 -0.11 0.05 -0.10 0.02 0.02 0.58 -0.14 -0.33 -0.31 0.04 0.07 -0.08 0.04 -0.06 0.10 -0.10 -0.02 0.10 -0.12 -0.01 0.11 0.12 0.01 -0.10 0.12 0.04 -0.12 -0.16 -0.19 0.11 0.06 -0.03 -0.03 0.01 0.04 -0.03 0.01 0.08 0.07 -0.16 0.04 -0.06 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 0.00 -0.00 -0.00 -0.01 -0.01 -0.01 -0.00 -0.01 0.01 0.01 0.01 -0.00 -0.01 0.03 -0.00 -0.02 -0.02 0.01 0.01 -0.01 0.00 0.03 0.00 -0.03 -0.07 -0.01 0.06 -0.06 -0.01 0.06 -0.00 -0.01 -0.01 0.06 0.01 -0.05 0.05 0.02 -0.04 0.00 -0.00 0.01 0.00 -0.00 -0.00 -0.02 0.02 0.03 -0.01 -0.00 0.01 -0.01 0.01 -0.00 0.03 -0.02 -0.02 -0.00 -0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 0.08 -0.02 -0.05 -0.05 0.02 0.03 -0.04 -0.03 0.01 0.09 0.39 0.08 -0.32 0.37 0.08 -0.31 -0.34 -0.07 0.28 -0.31 -0.04 0.24 -0.01 -0.01 0.01 0.14 -0.11 -0.14 0.02 -0.01 -0.03 -0.13 0.12 0.15 -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 -0.01 -0.02 -0.00 -0.00 0.00 0.01 0.01 -0.00 -0.01 0.02 0.01 -0.01 -0.01 0.00 0.01 -0.01 -0.01 0.01 0.00 -0.01 -0.02 -0.00 0.02 -0.02 -0.00 0.02 -0.02 0.01 0.02 0.02 0.00 -0.02 0.02 0.01 -0.01 0.00 -0.00 0.01 -0.01 0.00 0.00 0.07 -0.06 -0.07 -0.00 -0.00 0.00 0.01 -0.01 -0.02 -0.06 0.06 0.08 0.01 -0.00 -0.01 -0.00 -0.00 -0.01 -0.01 0.01 0.06 -0.03 -0.03 -0.01 0.01 0.02 -0.02 -0.01 -0.00 0.04 0.13 0.03 -0.11 0.12 0.03 -0.10 -0.11 -0.02 0.09 -0.09 -0.01 0.07 -0.00 -0.01 0.00 -0.40 0.32 0.42 -0.06 0.05 0.06 0.40 -0.31 -0.41 -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 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.07 0.01 -0.06 -0.07 -0.01 0.06 -0.00 -0.00 0.00 -0.06 -0.01 0.05 0.06 0.01 -0.05 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 -0.00 -0.01 -0.01 0.00 0.01 -0.01 -0.00 -0.00 0.02 -0.39 -0.08 0.32 0.42 0.08 -0.36 0.34 0.06 -0.27 -0.35 -0.06 0.28 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 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 0.07 0.08 -0.06 0.04 0.03 -0.01 0.04 -0.32 0.34 -0.04 0.05 -0.07 -0.02 -0.02 -0.06 0.01 0.01 0.00 -0.13 -0.05 0.08 -0.01 0.01 0.01 -0.01 -0.02 -0.02 0.02 0.01 0.01 -0.01 0.02 0.01 0.01 0.01 0.01 -0.01 -0.02 -0.01 0.09 0.23 -0.19 -0.01 0.00 -0.01 0.01 -0.01 0.01 -0.01 0.02 -0.01 0.01 -0.02 0.02 -0.02 -0.00 -0.01 0.00 0.01 -0.00 -0.12 -0.05 -0.00 0.08 -0.03 -0.09 -0.21 -0.06 -0.00 0.01 -0.04 0.02 -0.01 0.03 -0.04 -0.03 -0.01 -0.03 -0.01 0.02 0.04 0.00 0.04 0.01 -0.01 -0.01 -0.03 0.29 0.35 -0.22 -0.01 0.02 0.04 0.01 -0.01 0.02 -0.01 0.01 -0.03 0.23 0.36 -0.28 -0.00 -0.00 0.00 0.01 -0.02 0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.02 -0.03 0.00 -0.01 0.01 0.01 0.01 -0.00 0.00 -0.01 0.00 -0.00 -0.01 0.01 -0.01 0.04 -0.01 -0.10 -0.22 -0.17 0.17 0.09 0.22 -0.00 -0.00 0.00 0.10 0.08 0.14 -0.08 -0.12 -0.12 -0.01 -0.02 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.09 0.16 -0.07 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 0.00 0.02 0.00 0.02 0.03 -0.01 -0.03 0.05 -0.06 -0.02 0.02 -0.03 0.01 -0.27 -0.11 -0.35 0.12 0.33 0.26 0.06 0.34 0.15 -0.23 0.01 -0.31 -0.03 -0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.02 -0.03 0.02 -0.02 0.00 -0.02 0.00 -0.00 0.00 0.01 0.01 -0.00 -0.02 -0.02 0.01 -0.04 0.02 0.02 -0.03 -0.01 0.03 0.01 -0.05 0.04 0.01 0.02 -0.02 -0.05 -0.11 0.08 -0.01 -0.01 0.00 0.21 0.16 -0.16 0.00 -0.00 -0.00 -0.00 -0.01 -0.01 0.01 0.00 0.01 0.01 -0.07 0.02 0.00 0.00 0.01 -0.00 -0.00 -0.01 0.04 0.05 -0.04 0.16 -0.03 0.18 -0.08 0.10 -0.14 -0.00 0.00 -0.00 -0.06 0.07 -0.11 0.08 -0.03 0.09 -0.06 -0.08 0.00 -0.02 -0.01 0.00 -0.41 -0.03 -0.15 -0.17 0.20 0.34 -0.03 0.02 0.01 -0.01 0.00 0.04 -0.01 -0.00 -0.01 0.02 0.02 0.00 0.00 0.02 0.01 -0.03 0.01 -0.02 0.17 0.13 -0.05 -0.19 -0.02 -0.23 -0.26 -0.08 -0.20 0.02 -0.22 0.19 0.01 0.04 -0.02 0.02 -0.00 0.02 0.00 -0.00 0.00 -0.01 -0.01 0.00 -0.02 -0.01 0.01 -0.05 0.01 0.02 -0.09 -0.08 0.06 0.01 -0.03 0.03 0.01 0.02 -0.01 -0.06 -0.08 0.10 -0.02 -0.01 0.00 0.22 0.11 -0.19 0.01 -0.01 -0.01 -0.00 -0.00 -0.00 0.01 0.00 0.01 0.03 0.01 -0.04 0.00 0.00 0.01 -0.00 0.00 -0.00 0.03 0.04 -0.03 -0.19 0.03 -0.20 0.05 -0.09 0.13 -0.00 0.00 -0.00 0.06 -0.04 0.09 -0.06 0.04 -0.09 0.06 0.07 0.01 -0.01 -0.00 0.00 -0.39 -0.01 -0.08 -0.16 0.15 0.29 -0.04 0.07 0.00 0.02 -0.04 0.05 -0.00 0.00 -0.01 0.02 0.01 0.00 0.01 0.00 0.00 -0.02 0.02 -0.03 0.16 0.11 -0.04 0.24 -0.00 0.18 0.35 0.16 0.19 -0.00 0.24 -0.19 0.00 0.03 -0.01 -0.00 -0.00 -0.00 0.01 -0.03 0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.02 -0.01 0.00 0.00 -0.00 0.01 -0.01 0.01 0.02 -0.10 0.00 0.06 -0.06 0.05 0.00 -0.00 0.00 -0.08 -0.06 -0.11 0.05 0.10 0.09 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.14 0.28 -0.12 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.01 0.01 0.00 -0.02 -0.01 0.03 -0.00 0.22 -0.25 0.21 0.11 -0.35 0.05 -0.03 -0.47 -0.15 0.34 -0.09 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 0.01 0.00 0.01 -0.00 -0.00 -0.00 -0.02 -0.03 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.01 0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.02 0.01 -0.03 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.06 -0.04 -0.03 -0.02 -0.11 0.07 0.00 0.00 0.00 -0.06 0.01 -0.07 0.10 -0.00 0.10 0.15 0.26 -0.05 -0.00 0.00 -0.00 -0.02 -0.00 -0.01 0.02 0.01 0.00 0.00 -0.00 0.00 -0.01 0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.00 0.00 -0.00 0.00 0.01 0.01 -0.00 -0.40 -0.40 -0.11 -0.53 -0.30 -0.28 0.07 -0.15 0.20 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.02 -0.01 0.01 0.00 -0.00 0.02 0.04 0.04 0.01 -0.08 -0.00 -0.05 0.04 -0.05 -0.00 -0.01 0.00 -0.04 0.04 -0.04 0.01 -0.08 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.02 0.02 0.03 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 0.01 -0.00 -0.00 0.00 0.17 -0.15 -0.09 -0.13 0.11 0.06 0.25 -0.26 0.24 -0.12 0.42 -0.04 -0.12 0.47 -0.03 0.29 -0.29 0.29 -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 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.04 -0.02 0.00 0.00 0.00 -0.00 -0.01 0.01 -0.01 -0.05 -0.11 0.09 0.03 0.01 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.06 -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 -0.05 0.13 -0.16 0.03 0.01 0.01 0.09 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 0.00 -0.00 0.00 0.65 0.21 0.06 0.01 0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.23 0.48 -0.39 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.02 0.01 -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 -0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 0.04 -0.04 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.08 0.03 0.05 -0.03 -0.05 0.01 -0.00 0.00 -0.00 0.03 -0.05 0.06 0.02 0.06 -0.02 -0.04 -0.03 -0.02 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 0.02 0.00 0.02 -0.02 -0.00 0.01 -0.01 0.01 -0.00 0.01 -0.00 -0.00 0.01 -0.00 0.01 -0.00 0.00 0.00 0.00 0.00 -0.46 -0.36 -0.19 -0.02 -0.10 0.05 0.19 0.66 -0.33 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.01 -0.01 -0.00 0.01 -0.02 -0.00 0.00 0.01 -0.00 -0.01 0.01 0.01 -0.00 0.00 0.01 -0.00 0.00 -0.01 0.00 -0.01 -0.01 -0.00 -0.00 -0.00 -0.03 -0.05 0.02 -0.01 0.03 0.00 0.05 0.02 0.02 0.02 0.00 -0.01 0.02 -0.00 0.02 -0.02 0.02 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 -0.00 -0.01 -0.01 -0.01 -0.00 -0.01 0.00 -0.01 -0.01 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.08 0.00 -0.03 -0.08 0.00 0.04 -0.42 0.47 0.15 0.45 -0.44 -0.10 0.13 -0.08 0.12 -0.02 0.28 0.01 -0.01 0.05 -0.00 0.07 -0.05 0.07 -0.05 -0.03 0.01 -0.00 0.00 -0.00 -0.03 -0.03 -0.01 -0.02 -0.06 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 0.03 -0.08 0.12 0.00 0.00 -0.02 0.01 0.04 -0.04 -0.06 0.01 -0.04 -0.06 0.01 -0.02 -0.00 0.00 -0.00 0.02 -0.03 0.05 -0.00 -0.01 -0.01 0.00 -0.00 0.01 -0.00 0.01 0.00 -0.02 -0.02 -0.01 -0.00 0.00 0.00 0.01 -0.00 0.00 0.05 0.08 -0.06 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.03 -0.03 0.01 -0.41 -0.02 0.16 0.57 -0.03 -0.30 -0.10 0.10 0.04 0.11 -0.10 -0.02 0.02 -0.01 0.02 -0.01 0.08 0.00 0.00 -0.01 -0.00 0.03 -0.02 0.03 0.36 0.24 -0.09 0.04 0.02 0.02 0.01 0.02 0.00 0.01 0.03 -0.01 -0.17 -0.18 0.12 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 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 -0.04 0.02 -0.04 -0.01 0.05 0.00 -0.00 -0.00 -0.00 0.01 -0.05 -0.00 0.03 -0.02 0.03 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.01 0.01 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 0.00 0.01 0.04 -0.03 -0.02 -0.03 0.03 -0.01 -0.34 0.25 -0.35 -0.08 0.49 0.02 0.07 -0.47 -0.02 0.29 -0.20 0.30 -0.01 -0.01 0.00 -0.00 -0.00 0.00 0.01 0.01 0.00 0.00 0.01 -0.00 0.00 0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.04 -0.10 0.08 0.00 -0.00 -0.01 -0.14 0.28 -0.14 -0.03 0.05 -0.02 -0.03 0.05 -0.02 0.01 0.01 0.00 0.07 -0.03 0.08 0.01 -0.11 -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 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.19 -0.30 0.03 0.28 -0.34 0.00 0.19 -0.08 0.19 0.04 -0.39 -0.06 0.13 -0.36 0.07 0.18 -0.24 0.16 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 -0.01 -0.02 0.01 0.01 0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.17 0.00 -0.08 0.00 0.00 0.00 0.08 -0.01 0.05 -0.02 0.09 -0.10 0.11 0.03 0.02 -0.00 -0.00 0.00 -0.02 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.02 -0.08 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 -0.03 0.03 0.18 0.04 -0.04 -0.00 -0.00 0.05 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 0.67 0.25 0.04 -0.01 -0.01 -0.00 -0.01 -0.01 -0.00 -0.00 -0.01 0.00 -0.32 -0.42 0.28 -0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 -0.00 0.01 0.01 0.01 0.03 -0.03 0.02 -0.09 -0.09 0.04 0.00 0.01 -0.01 -0.01 -0.00 -0.00 -0.04 0.03 0.03 -0.02 0.01 0.00 -0.00 -0.10 -0.08 0.02 -0.00 0.02 -0.00 -0.00 -0.01 -0.00 -0.01 -0.00 0.17 0.25 -0.01 -0.00 -0.00 -0.01 -0.00 0.01 -0.00 0.01 0.02 -0.01 0.08 0.12 -0.02 0.04 0.04 0.00 0.00 0.00 0.00 -0.04 -0.12 0.05 -0.08 -0.04 -0.04 -0.00 -0.03 0.02 -0.01 0.00 -0.00 0.05 0.02 0.03 0.02 -0.05 -0.05 0.16 -0.10 -0.09 -0.01 -0.00 -0.03 -0.04 0.03 -0.05 -0.00 -0.01 -0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 0.06 0.04 -0.02 0.04 0.06 0.00 -0.55 -0.48 -0.16 -0.18 -0.37 0.12 -0.05 -0.04 0.02 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.09 -0.00 -0.03 0.02 0.00 0.00 -0.10 -0.03 -0.02 0.03 0.05 -0.04 0.04 -0.01 0.02 0.01 -0.01 -0.00 0.01 0.01 0.02 -0.01 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.10 -0.01 -0.10 0.00 0.00 0.00 0.00 -0.00 0.00 0.01 -0.01 0.01 0.03 0.04 0.00 0.02 -0.01 0.03 -0.00 -0.00 -0.00 0.03 0.00 0.02 0.01 -0.03 0.03 -0.01 -0.02 0.00 0.09 -0.04 0.08 -0.12 0.01 0.01 0.27 0.03 -0.05 -0.05 0.03 0.02 -0.03 0.04 0.03 0.01 -0.01 0.01 -0.00 0.01 0.00 0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.01 0.40 0.24 0.20 -0.38 -0.28 -0.15 0.07 0.19 -0.08 0.40 0.31 -0.14 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 0.05 0.01 0.01 0.01 -0.00 0.00 0.06 0.02 0.01 -0.01 -0.03 0.03 -0.02 -0.00 -0.02 0.08 -0.08 -0.02 0.00 0.02 0.00 -0.06 0.01 -0.03 0.01 0.00 0.01 0.01 0.03 0.01 -0.05 -0.00 -0.05 0.01 0.01 0.01 0.01 -0.02 0.01 -0.01 -0.00 -0.00 0.02 0.03 -0.01 0.00 -0.01 0.01 -0.01 -0.01 -0.02 0.01 -0.00 0.01 0.00 -0.01 0.01 -0.00 -0.01 0.01 -0.06 0.02 -0.05 0.07 -0.01 -0.00 -0.19 -0.00 0.06 -0.38 0.26 0.20 -0.37 0.40 0.27 0.04 -0.03 0.06 -0.01 0.02 0.02 0.02 -0.07 0.01 0.01 -0.02 0.02 -0.02 -0.01 -0.00 0.22 0.14 0.11 -0.22 -0.17 -0.09 0.04 0.11 -0.05 -0.24 -0.18 0.08 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.01 -0.01 -0.05 -0.02 -0.01 -0.02 -0.02 -0.01 -0.08 -0.02 -0.02 0.01 0.04 -0.04 0.01 0.01 0.02 0.07 -0.07 -0.02 -0.01 -0.03 0.00 -0.05 0.01 -0.02 0.01 0.00 0.01 0.00 0.03 0.00 0.11 0.01 0.11 0.01 0.01 0.01 0.01 -0.01 0.01 0.01 0.00 0.00 -0.01 0.01 -0.02 -0.03 0.00 -0.04 -0.01 -0.01 -0.02 -0.04 -0.02 -0.03 -0.01 0.05 -0.04 0.03 -0.00 0.03 0.07 -0.03 0.06 -0.02 0.02 0.01 0.21 -0.01 -0.08 -0.32 0.22 0.16 -0.34 0.36 0.23 0.03 -0.02 0.05 -0.01 0.02 0.02 0.02 -0.06 0.01 0.01 -0.02 0.02 0.04 0.02 0.00 -0.30 -0.18 -0.16 0.21 0.16 0.08 -0.07 -0.16 0.06 0.28 0.21 -0.09 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 0.01 0.01 0.00 0.03 0.03 -0.02 0.02 0.00 0.01 -0.00 -0.01 0.01 0.00 -0.01 -0.02 -0.03 0.04 0.01 -0.00 0.04 0.04 0.02 -0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.05 -0.18 0.17 -0.00 -0.01 -0.01 -0.01 0.01 -0.01 -0.00 -0.00 0.00 0.01 0.21 -0.14 -0.17 -0.11 -0.09 0.01 0.01 0.01 -0.14 -0.06 -0.08 0.05 0.15 -0.07 0.16 -0.10 0.23 -0.02 0.01 -0.01 -0.02 -0.01 0.01 -0.06 0.01 0.02 0.14 -0.10 -0.07 0.17 -0.18 -0.12 -0.01 0.01 -0.02 0.00 -0.00 -0.01 -0.01 0.03 -0.00 -0.01 0.01 -0.01 -0.01 -0.00 0.00 0.28 0.20 0.11 -0.41 -0.25 -0.21 0.09 0.32 -0.15 -0.07 -0.06 0.03 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.02 -0.01 -0.00 -0.00 0.00 0.03 0.06 0.05 -0.09 0.05 -0.10 0.01 -0.14 -0.02 0.00 0.00 0.00 -0.00 -0.10 -0.02 -0.06 0.01 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.12 0.14 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 0.02 0.00 -0.01 0.00 -0.00 -0.00 -0.15 0.15 0.05 0.03 -0.02 0.07 0.30 -0.23 0.30 -0.09 0.46 0.01 0.05 -0.42 -0.05 -0.26 0.14 -0.28 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 -0.13 0.06 -0.09 -0.01 -0.01 -0.01 0.08 -0.03 0.07 0.14 -0.06 0.12 0.04 -0.01 0.05 0.00 -0.00 -0.00 0.00 -0.02 0.02 -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 -0.10 0.03 -0.07 0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.03 0.07 -0.08 -0.42 0.03 -0.03 0.70 0.00 -0.21 -0.01 0.01 0.00 -0.02 0.02 0.01 0.01 -0.00 0.01 -0.00 0.01 0.00 0.00 -0.01 -0.00 -0.01 0.00 -0.01 -0.35 -0.08 -0.07 -0.03 -0.02 -0.01 0.00 -0.00 0.00 -0.01 -0.03 0.01 -0.17 -0.10 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 -0.03 -0.03 -0.00 0.00 0.00 0.07 0.10 0.11 -0.03 0.03 -0.03 0.01 -0.05 0.00 0.00 0.00 0.00 0.02 -0.12 0.00 -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 0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 0.00 -0.01 0.01 -0.00 -0.01 -0.29 0.27 0.09 0.10 -0.08 0.14 -0.20 0.16 -0.22 0.06 -0.37 -0.01 -0.07 0.48 0.03 0.30 -0.22 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 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.10 0.07 0.00 0.02 0.01 -0.14 -0.07 0.01 0.12 -0.01 0.07 -0.05 0.02 0.01 -0.00 0.00 -0.00 0.02 0.02 -0.02 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.18 0.05 -0.13 -0.01 -0.02 0.00 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.01 -0.01 -0.00 -0.01 0.01 0.01 0.00 0.01 0.16 0.11 -0.05 0.65 0.03 -0.16 -0.06 -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 0.36 0.32 -0.18 0.04 0.03 0.01 -0.01 0.01 -0.01 0.02 0.07 -0.03 -0.12 -0.24 0.19 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.02 0.02 -0.04 -0.00 0.02 0.01 0.04 0.01 0.00 -0.03 0.01 -0.02 -0.13 -0.01 0.09 -0.00 0.00 -0.00 0.04 0.01 -0.02 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.04 -0.01 0.03 -0.03 -0.04 0.01 -0.01 0.01 -0.02 0.00 0.00 0.00 0.01 0.04 -0.01 -0.02 -0.03 0.01 0.03 -0.00 0.03 -0.05 -0.04 0.02 0.57 0.12 -0.52 0.42 -0.19 -0.27 0.01 -0.02 -0.00 0.00 -0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.01 -0.06 -0.07 0.04 0.02 0.04 -0.01 -0.06 -0.01 -0.05 0.03 0.15 -0.09 0.03 0.06 -0.05 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.01 0.02 0.01 0.02 0.01 0.00 0.00 -0.01 0.00 -0.01 -0.05 -0.01 0.03 -0.00 0.00 -0.00 0.02 0.03 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.09 -0.03 -0.07 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 0.01 0.13 0.16 0.01 -0.04 -0.12 0.05 -0.00 -0.00 -0.00 -0.08 -0.15 0.04 0.11 0.14 -0.00 -0.10 0.03 -0.12 -0.01 -0.01 0.00 0.27 0.04 -0.20 0.15 -0.05 -0.09 -0.01 -0.03 0.01 0.02 -0.01 0.03 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.01 0.16 -0.01 0.15 0.37 0.14 0.24 -0.06 -0.54 0.36 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 0.02 0.00 0.05 0.00 -0.00 -0.00 -0.08 -0.08 -0.11 -0.05 0.14 -0.03 0.08 -0.11 0.07 -0.00 -0.00 -0.00 0.08 -0.09 0.07 -0.05 0.13 -0.03 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.06 -0.07 -0.09 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.02 0.00 -0.01 0.01 0.00 -0.00 0.27 0.02 -0.12 -0.20 0.10 -0.31 0.29 -0.09 0.33 0.01 0.42 0.11 0.02 0.33 0.11 0.23 -0.05 0.28 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 0.01 -0.07 0.06 0.00 -0.00 -0.00 0.00 0.03 0.02 0.01 -0.02 0.00 -0.01 0.03 -0.01 -0.00 0.00 -0.00 -0.01 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 0.01 0.02 0.02 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.02 -0.00 0.01 0.02 0.01 0.00 0.26 0.62 -0.27 -0.27 0.02 -0.61 -0.05 0.02 -0.06 0.01 -0.12 -0.02 -0.01 -0.04 -0.02 -0.03 -0.01 -0.03 0.00 -0.00 0.00 0.02 0.01 0.01 0.01 0.01 0.01 0.00 0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 -0.03 -0.00 -0.01 -0.00 0.02 0.00 0.01 0.00 0.00 -0.00 -0.06 -0.03 -0.04 -0.00 0.00 -0.00 0.01 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 -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 -0.02 -0.02 0.01 0.38 -0.19 0.52 0.34 0.60 0.25 -0.00 -0.02 0.00 0.01 -0.00 0.02 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 0.03 -0.02 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.26 0.23 -0.10 -0.00 -0.01 -0.01 -0.13 -0.09 0.04 -0.06 0.02 -0.05 -0.08 -0.07 0.03 0.00 -0.00 -0.00 -0.01 0.00 0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.12 -0.16 0.12 -0.01 0.01 -0.01 0.02 0.01 0.01 0.00 0.00 0.00 0.02 0.01 0.01 -0.00 0.01 -0.01 -0.01 -0.01 -0.00 0.12 0.08 -0.03 -0.55 -0.03 -0.04 0.39 0.02 -0.10 -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 0.35 0.03 0.11 -0.07 -0.05 -0.03 -0.06 -0.05 -0.02 -0.02 -0.06 0.02 -0.15 -0.26 0.20 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.02 0.02 -0.01 -0.01 -0.02 0.01 -0.01 -0.01 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.04 -0.02 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.06 0.16 -0.05 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.01 0.01 0.05 -0.07 0.10 -0.12 -0.07 -0.06 0.00 -0.00 -0.00 -0.14 -0.07 -0.08 0.02 -0.08 0.07 0.09 0.09 0.01 0.01 0.01 -0.00 -0.12 -0.01 0.06 0.01 0.02 0.01 -0.02 -0.02 0.01 0.00 0.01 0.03 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.02 0.00 0.01 0.44 0.33 0.18 0.42 0.33 0.15 0.15 0.40 -0.16 -0.01 -0.02 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.03 -0.01 -0.00 0.00 0.00 0.06 -0.11 0.05 -0.07 -0.01 -0.08 0.02 0.09 0.05 -0.00 -0.00 0.00 -0.01 0.17 0.03 -0.11 0.04 -0.12 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.06 -0.11 0.05 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 0.02 -0.01 -0.01 0.02 -0.01 0.26 -0.26 0.25 0.11 -0.41 0.04 0.10 -0.50 0.01 0.29 -0.25 0.30 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 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 -0.03 -0.00 -0.00 0.00 -0.10 -0.09 0.05 -0.18 -0.06 -0.01 0.00 -0.00 0.01 -0.00 0.00 0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.29 0.09 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 0.20 0.17 -0.09 0.15 -0.02 0.05 0.13 0.09 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 -0.49 -0.29 0.09 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.30 -0.43 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 0.01 -0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.19 0.12 -0.27 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.03 -0.18 0.16 0.16 -0.02 0.17 -0.00 0.00 -0.00 -0.15 0.04 -0.17 -0.05 0.25 -0.24 0.20 -0.18 0.33 -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 -0.01 -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 -0.20 -0.29 0.02 0.07 0.21 -0.09 -0.24 -0.40 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 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.02 -0.03 -0.02 -0.00 0.00 0.01 0.17 0.20 0.25 -0.15 -0.02 -0.19 -0.05 -0.21 -0.12 0.01 0.02 0.00 0.06 0.20 0.12 0.15 0.04 0.20 0.00 0.00 0.00 -0.01 -0.02 0.00 -0.02 -0.02 -0.01 -0.17 -0.19 -0.25 0.02 0.02 0.01 0.01 0.02 -0.01 -0.01 -0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.09 0.24 -0.03 0.07 -0.09 0.00 0.16 -0.27 0.13 -0.14 0.27 -0.11 0.14 -0.24 0.12 -0.13 0.26 -0.10 -0.00 0.00 0.00 0.03 0.02 0.02 -0.03 -0.02 -0.01 0.00 -0.03 0.02 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.04 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 0.00 -0.02 0.00 0.02 -0.01 -0.02 -0.02 0.01 0.01 0.01 0.00 0.02 0.01 0.14 0.17 0.01 -0.00 -0.02 -0.01 -0.01 -0.01 -0.02 0.00 0.00 -0.00 -0.12 -0.23 0.05 -0.26 -0.25 -0.06 0.01 0.02 0.02 0.24 0.20 0.08 0.15 0.27 -0.06 -0.12 -0.10 -0.04 0.00 0.00 -0.00 -0.02 -0.00 0.02 -0.02 0.01 0.01 0.01 -0.03 0.00 0.00 0.00 0.00 -0.01 0.02 -0.01 0.01 -0.03 0.01 -0.01 0.03 -0.01 0.01 -0.02 0.00 -0.01 -0.00 0.00 0.36 0.18 0.22 -0.31 -0.18 -0.15 0.01 -0.29 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 -0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.03 -0.02 -0.00 0.01 0.01 0.11 -0.21 0.08 -0.19 0.21 -0.18 -0.09 0.31 -0.03 -0.00 -0.00 -0.00 0.09 -0.24 0.05 0.14 -0.18 0.13 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.05 0.09 -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 -0.01 -0.01 -0.01 -0.02 0.04 0.01 0.30 -0.15 0.33 0.03 -0.44 -0.07 0.02 0.27 0.09 -0.17 0.03 -0.20 0.00 0.00 0.00 -0.01 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.01 -0.01 0.10 0.50 0.29 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.02 0.03 0.04 0.00 -0.01 -0.01 0.01 -0.52 -0.44 0.00 -0.00 0.01 -0.01 0.01 -0.01 -0.00 0.01 -0.00 -0.05 -0.09 0.03 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.03 -0.02 -0.00 -0.04 -0.04 -0.01 -0.00 0.00 -0.00 0.03 0.03 0.01 0.02 0.04 -0.01 -0.01 -0.01 -0.01 0.00 0.00 -0.00 -0.21 -0.03 0.31 0.02 0.09 0.05 -0.05 0.00 0.02 -0.05 0.06 0.09 0.02 -0.01 0.01 -0.01 -0.01 -0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.01 0.00 0.03 -0.00 0.02 -0.04 -0.02 -0.02 0.01 -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 -0.02 -0.05 0.05 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.07 0.02 0.02 -0.03 0.04 -0.27 -0.10 -0.40 0.57 0.63 -0.16 -0.00 -0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.02 -0.03 -0.06 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.03 0.73 0.19 0.21 -0.36 0.49 0.02 0.01 0.03 -0.05 -0.05 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.02 -0.09 0.03 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.03 0.62 0.17 -0.25 0.41 -0.59 -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 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.07 -0.04 -0.05 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 0.01 0.00 -0.00 0.01 -0.01 0.46 0.16 0.72 0.31 0.35 -0.10 -0.00 -0.00 -0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.02 -0.07 -0.04 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 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 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 0.18 0.85 0.42 -0.00 -0.00 -0.00 -0.16 -0.02 -0.20 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 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.05 -0.01 -0.06 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.04 0.02 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 0.01 0.00 0.00 -0.00 0.00 0.02 0.01 0.53 0.06 0.64 0.02 0.00 0.02 -0.10 -0.49 -0.24 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.05 -0.05 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.03 0.00 0.03 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.15 -0.61 0.61 0.01 -0.02 0.02 -0.36 -0.05 -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 -0.02 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.05 -0.00 -0.06 -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 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.04 0.21 0.10 0.08 0.01 0.10 0.58 0.05 0.72 0.05 0.22 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 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 0.00 -0.03 -0.00 -0.04 0.00 0.00 0.00 0.01 0.00 0.02 -0.01 -0.06 -0.03 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 -0.00 0.00 -0.02 -0.08 -0.04 0.34 0.03 0.41 -0.16 -0.02 -0.20 0.15 0.70 0.34 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.03 -0.03 0.00 -0.00 0.00 -0.00 0.02 -0.02 -0.06 -0.01 -0.05 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.07 -0.31 0.31 0.06 -0.21 0.21 0.64 0.10 0.53 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.01 -0.00 0.00 0.00 -0.02 0.06 -0.06 0.02 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 -0.03 0.12 -0.12 0.18 -0.66 0.66 -0.19 -0.03 -0.16 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.07 0.02 -0.05 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.06 -0.11 0.14 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.75 -0.25 0.58 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.03 0.05 -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 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.32 -0.58 0.72 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.15 0.05 -0.11 17 17 17 16 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 17 17 17 16 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 34.96885 34.96885 34.96885 31.97207 14.00307 14.00307 14.00307 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 409.99265 0.99999 0.00393 -0.00239 -0.00393 0.99999 0.00169 0.0024 -0.00168 1.0 asymmetric 1 0.01116 0.00605 0.00445 0.23253 0.12596 0.09269 712444.6 22.44 36.09 49.63 64.38 74.38 90.00 113.95 120.34 147.31 154.01 171.59 219.12 253.91 255.94 293.47 373.65 375.26 390.70 435.77 471.79 484.67 511.61 538.11 566.30 572.11 594.22 605.23 653.20 678.84 705.16 735.79 811.48 826.26 916.01 927.96 936.82 947.60 976.51 989.95 1013.93 1039.55 1055.40 1072.86 1163.76 1182.88 1200.56 1206.86 1214.59 1243.80 1262.97 1265.53 1283.17 1307.77 1358.08 1377.09 1393.13 1395.11 1417.93 1473.11 1478.09 1517.25 1542.47 1572.96 1596.61 1634.16 1646.30 1680.61 1711.63 1721.19 1737.81 1758.37 1772.48 1792.92 1845.21 1846.98 1850.34 1861.37 1901.86 1922.75 1931.41 1984.25 2014.25 2030.83 2059.86 2096.87 2102.12 2126.93 2144.42 2184.41 2205.96 2277.80 2321.82 2323.95 2344.60 2437.85 4413.48 4421.98 4489.92 4503.18 4562.10 4585.38 4593.78 4603.38 4606.98 4616.01 4617.83 4675.66 4686.77 0.271356 0.293736 0.294680 0.216161 -2653.538849 -2653.516469 -2653.515525 -2653.594044 184.322 83.648 165.258 0.000 0.000 0.000 0.889 2.981 43.924 0.889 2.981 36.025 182.545 77.686 85.310 1 0.593 1.986 7.128 2 0.593 1.985 6.185 3 0.594 1.983 5.552 4 0.595 1.980 5.037 5 0.596 1.977 4.751 6 0.597 1.972 4.375 7 0.600 1.963 3.911 8 0.601 1.960 3.804 9 0.604 1.947 3.408 10 0.606 1.944 3.322 11 0.609 1.933 3.112 12 0.619 1.900 2.643 13 0.628 1.871 2.365 14 0.628 1.870 2.350 15 0.640 1.834 2.097 16 0.668 1.746 1.664 17 0.669 1.744 1.656 18 0.675 1.726 1.586 19 0.694 1.668 1.401 20 0.711 1.620 1.270 21 0.718 1.602 1.227 22 0.731 1.564 1.141 23 0.745 1.525 1.063 24 0.761 1.484 0.986 25 0.764 1.475 0.971 26 0.777 1.442 0.916 27 0.783 1.425 0.890 28 0.812 1.352 0.784 29 0.829 1.313 0.732 30 0.846 1.272 0.683 31 0.867 1.225 0.630 32 0.920 1.109 0.516 33 0.931 1.087 0.496 0.374190e-99 -99.426908 -228.938916 0.244338e+26 25.387990 58.458008 0.449558e+10 9.652786 22.226360 0.100000e+01 0.000000 0.000000 0.326301e+09 8.513618 19.603330 0.166566e+08 7.221587 16.628318 1 octanol ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.4018 -3.9382 0.1196 4.6143 -196.9811 -180.1109 -161.2565 9.7253 3.3273 3.2028 -17.5316 -0.6614 18.1930 9.7253 3.3273 3.2028 -46.8042 -1.8527 -9.0562 -34.4831 -74.2913 38.7907 8.0166 -7.6242 -14.4838 -3.6615 -10080.0899 -4774.7709 -1105.2231 153.1493 401.1780 48.0449 -11.1529 26.0989 -5.4983 -2410.1868 -1701.7752 -930.4786 -22.9576 -64.9104 13.7711 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -2653.8102051 4.303E-9 5.322E-6 0.2713558 0.2937361 -2653.5164691 -2653.5155249 -2653.5940445 -12.1020927,-1.338874,13.4409667,-7.9716322,-2.6339627,2.3821004 C01 [X(C17H13Cl3N4S1)] -1.0354605 1.4894434 -0.0713395 -0.5875422 0.0459063 0.3969053 0.0327571 -0.1024323 -0.0301662 0.4604962 -0.0348599 -0.434584 -0.2992136 -0.3359636 0.1515085 -0.3913116 -0.8593138 0.2803837 0.187831 0.3008686 -0.2512751 -0.5432768 0.5169666 0.0158351 0.529409 -0.7419612 0.0306872 -0.0300409 0.0825984 -0.1230877 -0.772296 0.2694178 -0.0385569 0.3634512 -0.5851713 0.1095864 -0.2368984 0.1395926 -0.0968944 -0.8990337 0.1132054 -0.0898384 0.0798918 -0.126865 -0.0598576 0.1016628 -0.1456372 -0.1559749 -1.3079846 0.818077 -0.0591116 1.2350561 -1.8580864 -0.1093526 0.095771 -0.329737 -0.5829869 -0.2786674 0.1029166 -0.0830475 0.303414 -0.4570322 0.1556173 -0.3417469 0.1060565 -0.3652895 -0.9380668 -0.0115336 0.0181632 0.0021073 -0.5050802 0.1283709 0.1761866 0.1549179 -0.5350997 0.7311705 0.0773814 -0.0332554 0.0445612 0.3042061 0.0898159 -0.1325724 -0.0848749 0.0575308 0.457507 0.2896801 0.1079324 0.2613444 0.236284 0.0305489 0.1990243 0.0449754 0.200602 1.2454838 -0.8944429 0.2747317 -1.3445409 1.4170853 0.1085951 0.0692908 0.4179135 0.4616108 -0.0406566 0.0767023 -0.0793363 0.1402379 0.1135342 -0.0449785 -0.1652493 -0.0120041 -0.1586418 -0.085211 0.0336813 -0.0441297 -0.0505171 0.0511075 0.0451309 -0.0978171 0.0411585 -0.0367606 -0.0538718 -0.0217592 -0.1426154 0.0042712 -0.0321279 -0.0406857 -0.0586367 0.0231527 -0.0163146 0.6689742 -0.7815225 0.1614016 -0.7977383 1.1515554 0.0248044 0.2346776 -0.0427982 0.0023737 -0.1291561 -0.0805104 -0.0458785 -0.1102531 -0.3557792 0.0384964 -0.0537289 0.0640858 -0.0665149 -0.1821065 -0.1076001 0.0474071 -0.1532656 -0.1595096 0.1414393 0.0626515 0.1074101 -0.1792031 0.8759313 -0.1222911 0.0492084 -0.334629 0.1552687 -0.0897999 0.0554593 0.0171311 0.132184 0.6918128 -0.0437349 -0.56765 0.177709 -0.2328738 -0.0775221 -0.7593876 0.0256486 0.5091824 -0.1722436 0.2272885 -0.1488029 0.0095347 -0.1741787 -0.0052056 -0.0071848 -0.124536 -0.0227189 0.2603726 0.4635482 -0.284502 0.523287 1.1551387 -0.4024295 -0.2994617 -0.4020128 0.2797402 -0.2461299 0.0993693 0.0288927 0.0973971 -0.2039601 -0.0132071 0.0729182 -0.0304608 -0.1168399 -0.1069883 0.0482736 -0.0445721 0.1125236 -0.1743961 -0.0722622 -0.0374621 -0.0635921 -0.051712 0.5895844 -0.7406396 0.0184084 -0.7262278 0.8788956 -0.0934415 0.0313421 -0.1027022 0.0056186 0.2909925 -0.0749073 -0.0803694 -0.0360298 0.3405903 -0.2989686 -0.071618 -0.3322367 0.3696976 -0.0297744 -0.0021958 -0.0197246 0.0985428 -0.0226928 -0.0444842 0.0217982 0.0148793 0.1428583 -0.0121708 -0.0285899 -0.0492986 -0.0120225 0.0984131 0.092133 0.0017026 0.0071028 0.0866276 -0.0142157 -0.0540591 0.0330643 -0.0853826 0.0502939 -0.0978329 0.015396 -0.0348716 -0.0342662 -0.0492614 0.0299324 -0.0420828 -0.0451715 -0.055072 0.0343807 -0.047703 0.0167588 0.0947944 0.1602471 -0.0042354 0.0314691 0.0325856 -0.0602971 -0.0575279 0.0390056 -0.0522826 0.1018933 0.0632583 -0.0121198 0.1321514 -0.0045714 0.0898733 0.0128021 0.1111811 -0.0044044 0.0498847 0.0884593 -0.0100203 0.103439 -0.0271007 0.116794 0.0114325 0.1181066 0.0042747 0.0524042 0.1545911 0.0301741 0.0402694 0.0106731 -0.0142639 -0.0568422 0.0482508 -0.0344107 0.1273297 0.1072856 0.0048975 0.0378363 -0.0080287 0.149237 0.0586972 0.0521507 0.0440339 0.1582635 0.1121689 0.0274128 0.0346516 0.0135655 0.0582969 0.0983629 0.03201 0.0899077 0.082679 0.1332398 0.0232574 0.0294847 0.0143191 0.0929179 0.053677 0.0262056 0.0630046 0.1068503 0.0449044 0.0457857 0.0908313 0.0432652 0.1266455 -0.0015423 0.0718433 0.0087534 0.106846 0.0718836 -0.0177488 0.0491808 -0.0031131 0.1349563 0.0511448 0.054546 0.0571964 0.0991932 408.1081628|-40.4444452|425.3625064|-51.4284229|-24.3207431|312.743841 0.000000178 -0.000000257 -0.000001111 0.000003588 -0.000010861 -0.000001054 0.000006723 0.000005730 -0.000007396 -0.000004823 -0.000000955 0.000008559 0.000002038 -0.000003396 -0.000001533 0.000014156 -0.000002603 0.000014508 -0.000003004 0.000010564 0.000005364 0.000002161 0.000007637 0.000003796 -0.000003513 0.000002131 -0.000000586 -0.000007552 0.000000302 -0.000003266 0.000001089 -0.000001082 -0.000009694 -0.000001190 -0.000002380 0.000003889 -0.000002417 -0.000007322 0.000003662 -0.000000196 0.000000211 -0.000001348 -0.000018531 0.000007377 0.000004353 0.000001016 -0.000008291 0.000002758 -0.000001087 -0.000008243 0.000002406 -0.000000566 0.000003457 -0.000003925 0.000009712 0.000000144 -0.000008767 0.000002086 0.000007441 -0.000003840 0.000006734 -0.000003608 -0.000005252 0.000002545 -0.000000299 -0.000001183 0.000003976 0.000003292 -0.000002005 0.000002260 0.000007843 -0.000007600 -0.000012463 -0.000002981 0.000001868 -0.000002898 -0.000001718 0.000005201 0.000001260 -0.000003122 0.000003174 -0.000003909 0.000000935 0.000003894 -0.000003980 -0.000004299 0.000004979 -0.000001947 -0.000007626 0.000004430 -0.000000707 -0.000000106 0.000000370 0.000001578 -0.000009755 0.000001750 0.000004141 -0.000001824 -0.000002910 0.000002010 0.000000031 -0.000001670 -0.000001311 0.000006081 -0.000001731 0.000005396 0.000000469 -0.000005929 0.000001143 0.000008779 -0.000005323 -0.000003697 0.000008304 0.000001161 398.6326999999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;2;3;5;6;7;8;4;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nCl0Cl0Cl0S0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.497,-.897,1.4222;-4.7974,-2.7962,.666;3.8816,-3.5485,-.3613;-1.309,3.2041,-.3;2.2902,2.1245,.8877;.1209,1.0455,-.8627;2.9734,2.7948,-.0769;4.3257,1.3302,.9847;.8814,2.3844,1.121;-2.3956,2.3226,-1.5071;.0078,2.039,-.0834;-3.0079,1.0548,-.9727;-3.9,1.0859,.1041;-2.6892,-.1786,-1.546;1.0275,-.0061,-.6865;-4.4561,-.0858,.6093;-3.2403,-1.3616,-1.0592;3.1125,1.2567,1.508;.8448,-1.0037,.2857;2.0969,-.1574,-1.5806;-4.1117,-1.2991,.0207;1.7062,-2.0917,.3894;2.9766,-1.2263,-1.485;2.7715,-2.1836,-.4961;4.1873,2.2827,.0201;.7608,3.4355,1.39;.5613,1.7826,1.9742;-1.8117,2.1379,-2.4079;-3.1591,3.0692,-1.738;-4.1608,2.0333,.5641;-1.9918,-.2216,-2.3736;-5.143,-.0549,1.4458;-2.9803,-2.3143,-1.5034;2.7837,.6069,2.3039;2.2384,.5956,-2.346;1.5462,-2.8429,1.1512;3.8102,-1.3112,-2.1703;4.9948,2.6035,-.6202; Gaussian 16 24-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C17H13Cl3N4S)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.6326999999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;2;3;5;6;7;8;4;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nCl0Cl0Cl0S0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.497,-.897,1.4222;-4.7974,-2.7962,.666;3.8816,-3.5485,-.3613;-1.309,3.2041,-.3;2.2902,2.1245,.8877;.1209,1.0455,-.8627;2.9734,2.7948,-.0769;4.3257,1.3302,.9847;.8814,2.3844,1.121;-2.3956,2.3226,-1.5071;.0078,2.039,-.0834;-3.0079,1.0548,-.9727;-3.9,1.0859,.1041;-2.6892,-.1786,-1.546;1.0275,-.0061,-.6865;-4.4561,-.0858,.6093;-3.2403,-1.3616,-1.0592;3.1125,1.2567,1.508;.8448,-1.0037,.2857;2.0969,-.1574,-1.5806;-4.1117,-1.2991,.0207;1.7062,-2.0917,.3894;2.9766,-1.2263,-1.485;2.7715,-2.1836,-.4961;4.1873,2.2827,.0201;.7608,3.4355,1.39;.5613,1.7826,1.9742;-1.8117,2.1379,-2.4079;-3.1591,3.0692,-1.738;-4.1608,2.0333,.5641;-1.9918,-.2216,-2.3736;-5.143,-.0549,1.4458;-2.9803,-2.3143,-1.5034;2.7837,.6069,2.3039;2.2384,.5956,-2.346;1.5462,-2.8429,1.1512;3.8102,-1.3112,-2.1703;4.9948,2.6035,-.6202; oldchk=/home/paulapla/almacen/ADAMA/censo_results/imibenconazole_trans/octanol/ #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 imibenconazole_trans CONF1 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 35 35 32 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 13.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2786.6365984101 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0537485252 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 4.761599 0.000000 5.420694 8.771973 0.000000 4.521500 7.007566 8.517206 0.000000 4.145334 8.631212 6.022909 3.940845 0.000000 3.062058 6.425434 5.958136 2.649603 2.988991 0.000000 5.283961 9.601944 6.414283 4.307659 1.358819 3.437178 0.000000 5.330113 10.018006 5.080441 6.075427 2.187077 4.601526 2.258431 0.000000 3.571857 7.700334 6.811608 2.736597 1.451489 2.511232 2.445394 3.604567 0.000000 4.748823 6.057499 8.670970 1.847935 5.266051 2.894632 5.576265 7.236666 4.201167 0.000000 3.337928 6.857948 6.804688 1.771486 2.481880 1.267734 3.060390 4.504119 1.527459 2.807809 0.000000 3.981157 4.551728 8.308356 2.821019 5.716217 3.130709 6.293298 7.595260 4.612817 1.505897 3.294519 0.000000 4.153273 4.023928 9.069071 3.370962 6.325475 4.135722 7.084967 8.276281 5.057864 2.527592 4.026733 1.398767 0.000000 3.759291 4.023648 7.479012 3.859995 6.001801 3.140376 6.562330 7.608500 5.141115 2.518602 3.785587 1.396885 2.405798 0.000000 2.750356 6.598773 4.560762 3.989144 2.934614 1.399574 3.464554 3.931497 3.000492 4.220604 2.363435 4.182254 5.108582 3.818664 0.000000 4.122273 2.732356 9.080153 4.642709 7.104644 4.939198 7.997888 8.903115 5.903625 3.811205 4.992113 2.429235 1.391919 2.788489 5.635140 0.000000 3.728141 2.731105 7.482717 5.015177 6.821311 4.138937 7.539958 8.286588 5.981192 3.806262 4.802792 2.429118 2.789097 1.392981 4.493369 2.426833 0.000000 4.204092 8.927644 5.213035 5.158571 1.346886 3.822934 2.212923 1.323251 2.529710 6.369196 3.575457 6.607118 7.153720 6.711710 3.279927 7.739127 7.335167 0.000000 1.761709 5.932383 4.014572 4.763080 3.498152 2.458088 4.369282 4.248757 3.489730 4.977806 3.177224 4.545779 5.187760 4.065140 1.404889 5.389510 4.315690 3.427210 0.000000 4.036337 7.716350 4.021347 4.953692 3.367018 2.422158 3.427084 3.709604 3.903460 5.132068 3.380834 5.281781 6.351909 4.786255 1.402108 6.909551 5.496135 3.545508 2.401403 0.000000 3.897696 1.768630 8.312599 5.313793 7.311452 4.918609 8.183402 8.889990 6.301570 4.289014 5.303211 2.783175 2.395806 2.394519 5.346332 1.391703 1.389065 7.806001 4.972410 6.512618 0.000000 2.710801 6.547578 2.723605 6.132871 4.285552 3.731421 5.069636 4.350355 4.609926 6.317276 4.491234 5.829120 6.450488 5.169714 2.442992 6.484297 5.205738 3.800114 1.391631 2.788362 5.883270 0.000000 4.541643 8.217513 2.733897 6.276825 4.162776 3.701834 4.260525 3.802001 4.921250 6.438619 4.630403 6.424930 7.426959 5.762210 2.434285 7.805877 6.232956 3.891264 2.780191 1.387662 7.246864 2.424089 0.000000 4.002329 7.682092 1.764470 6.761354 4.550465 4.193754 5.000143 4.117725 5.201422 6.930149 5.063506 6.641942 7.453803 5.911158 2.796360 7.606604 6.093794 3.996104 2.390728 2.395149 6.959032 1.388293 1.391567 0.000000 5.832600 10.341113 5.851661 5.582148 2.092038 4.341160 1.321063 1.362640 3.485898 6.757864 4.187880 7.366408 8.175824 7.469738 3.965153 8.981400 8.343599 2.102797 4.695004 3.589753 9.038971 5.042605 4.005546 4.713755 0.000000 4.511462 8.381662 7.847459 2.682109 2.076096 3.346069 2.730920 4.159894 1.091629 4.426601 2.165193 5.045099 5.375593 5.795162 4.028319 6.342332 6.709675 3.208069 4.575224 4.849582 6.930525 5.696062 5.908292 6.258997 3.866076 0.000000 2.933424 7.168939 6.700726 3.269679 2.070403 2.964051 3.324103 3.918426 1.092025 4.599441 2.146149 4.685452 4.887353 5.177276 3.239776 5.525285 5.791406 2.646230 3.270304 4.331076 5.928767 4.339696 5.182034 5.169006 4.149266 1.764390 0.000000 5.060517 6.535169 8.302859 2.415110 5.261871 2.704797 5.363102 7.059027 4.446051 1.089239 2.953633 2.159513 3.431886 2.622711 3.952331 4.587038 4.013275 6.352908 4.917540 4.607615 4.795898 6.171759 5.924340 6.583037 6.473401 4.767187 4.996092 0.000000 5.727550 6.547294 9.760182 2.347124 6.122247 3.952202 6.359413 8.152235 4.996883 1.092582 3.718660 2.160227 2.806442 3.287218 5.300056 4.140855 4.483315 7.290770 6.059329 6.169381 4.804454 7.404927 7.494172 8.019155 7.594684 5.028350 5.410903 1.769617 0.000000 4.769301 4.872303 9.833265 3.201661 6.459812 4.620025 7.203333 8.525947 5.085029 2.736724 4.218625 2.156052 1.084906 3.392668 5.713254 2.140050 3.873971 7.375348 5.861486 6.968319 3.376673 7.174148 8.109662 8.183106 8.369561 5.183701 4.934587 3.789718 2.715977 0.000000 4.135097 4.872367 7.043757 4.062119 5.871590 2.889930 6.247099 7.320950 5.220995 2.717809 3.788613 2.150337 3.389708 1.083154 3.465351 3.871555 2.141583 6.580743 3.966108 4.165343 3.374630 4.980676 5.146266 5.483012 7.083948 5.925830 5.425756 2.366519 3.549069 4.291745 0.000000 4.721776 2.870973 9.844556 5.326231 7.766241 5.852292 8.735883 9.580571 6.507626 4.681944 5.766626 3.411712 2.155613 3.871383 6.528725 1.082903 3.406335 8.359319 6.172564 7.847665 2.154648 7.223378 8.711523 8.422726 9.723794 6.858626 6.016250 5.545897 4.881921 2.470316 4.954437 0.000000 4.090792 2.870662 7.064911 5.890099 7.293697 4.616919 7.973928 8.535196 6.624018 4.673561 5.467722 3.410701 3.871867 2.155879 4.696488 3.406945 1.082796 7.677399 4.421522 5.516820 2.152630 5.059199 6.055443 5.840739 8.650284 7.444927 6.435931 4.690954 5.391584 4.956726 2.472624 4.298881 0.000000 3.715136 8.469846 5.057294 5.502330 2.133605 4.160586 3.238960 2.154314 2.859620 6.655278 3.931377 6.669279 7.052706 6.737329 3.521733 7.467700 7.174571 1.078764 3.228999 4.018089 7.509511 3.479793 4.213510 3.953168 3.161331 3.595576 2.535732 6.757459 7.597183 7.299873 6.735790 8.000474 7.500157 0.000000 4.889726 8.371330 4.879806 4.855259 3.577243 2.624142 3.244290 3.998712 4.130544 5.015962 3.489713 5.442389 6.627457 5.051766 2.140596 7.349400 5.958402 4.006787 3.380134 1.082997 7.036670 3.871323 2.146068 3.380879 3.498997 4.919933 4.783885 4.334270 5.968342 7.175311 4.308441 8.323821 6.034191 4.681740 0.000000 2.834538 6.362303 2.870541 6.842782 5.029751 4.605137 5.943823 5.016834 5.269504 7.020430 5.265352 6.359416 6.796523 5.684365 3.419624 6.627360 5.476327 4.403141 2.150295 3.870122 5.972684 1.081786 3.407238 2.156337 5.875988 6.331831 4.800282 6.982189 8.089533 7.529361 5.640289 7.252930 5.273974 3.842090 4.953060 0.000000 5.624039 9.183739 2.878013 7.077519 4.844151 4.568891 4.684228 4.146936 5.750520 7.221906 5.480626 7.315579 8.388462 6.626811 3.412997 8.806742 7.137673 4.539940 3.862625 2.148125 8.219320 3.404105 1.082445 2.154750 4.225705 6.671274 6.107703 6.599889 8.242927 9.066383 5.906881 9.737285 6.896439 4.975083 2.477366 4.301683 0.000000 6.825293 11.256075 6.257245 6.340395 3.133326 5.122591 2.101858 2.155108 4.472129 7.448734 5.047461 8.158758 9.052363 8.224408 4.749101 9.902696 9.150518 3.144199 5.572657 4.116183 9.928211 5.820566 4.414567 5.279704 1.079301 4.760239 5.201959 7.052794 8.243326 9.249496 7.737419 10.682265 9.410956 4.174359 3.822024 6.685384 4.373935 0.000000 C17H13Cl3N4S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.6326999999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;2;3;5;6;7;8;4;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nCl0Cl0Cl0S0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5232,.9133,-1.4382;-4.9325,2.5424,-.6785;3.6819,3.7977,.4008;-1.0958,-3.2512,.2271;2.4373,-1.9433,-.929;.2003,-1.0188,.8245;3.1554,-2.5842,.0301;4.4221,-1.0277,-1.0058;1.0475,-2.2837,-1.1726;-2.2381,-2.4521,1.4401;.1499,-2.0069,.0319;-2.9228,-1.2162,.9191;-3.807,-1.2863,-.1624;-2.6807,.0263,1.5098;1.0431,.0873,.6663;-4.43,-.1433,-.6551;-3.2995,1.1807,1.0356;3.2089,-1.0198,-1.5341;.8052,1.0849,-.2938;2.0979,.2904,1.5675;-4.1612,1.0804,-.0493;1.6005,2.2237,-.3793;2.9126,1.411,1.49;2.6547,2.3674,.5126;4.3369,-1.9994,-.0543;.991,-3.3364,-1.4557;.6956,-1.6909,-2.0195;-1.67,-2.2448,2.346;-2.9565,-3.246,1.6576;-4.0089,-2.2414,-.6358;-1.9905,.0999,2.3413;-5.1105,-.2042,-1.4953;-3.0987,2.1412,1.4933;2.8451,-.3804,-2.3231;2.281,-.4629,2.3238;1.399,2.9739,-1.1321;3.7368,1.5365,2.1804;5.1595,-2.2798,.5857; 0.2325333 0.1259626 0.0926906 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= 660 RedAO= T EigKep= 1.17D-06 NBF= 660 NBsUse= 657 1.00D-06 EigRej= 9.69D-07 NBFU= 657 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= 668 667 667 667 668 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.81020513356 -2653.81020513 1 2.646230177145e+03 -1.183436407049e+04 3.747748637925e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830198572 LenY= 2829728662 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. PT642.600S 2021-07-24T20:21:23.000 -101.56248 -101.56044 -101.55698 -88.87110 -14.41391 -14.34970 -14.32929 -14.31767 -10.27372 -10.24936 -10.24814 -10.24500 -10.24317 -10.23983 -10.23643 -10.22835 -10.21292 -10.20017 -10.19459 -10.19352 -10.19089 -10.18770 -10.18603 -10.18482 -10.18317 -9.47743 -9.47497 -9.47161 -7.95752 -7.24198 -7.23949 -7.23600 -7.23228 -7.23183 -7.22983 -7.22954 -7.22657 -7.22622 -5.92121 -5.91700 -5.91215 -1.09566 -0.97344 -0.91992 -0.90686 -0.89648 -0.87777 -0.85819 -0.85210 -0.83615 -0.81092 -0.77468 -0.76216 -0.75877 -0.73900 -0.73205 -0.67499 -0.64163 -0.63323 -0.62757 -0.62367 -0.61543 -0.59181 -0.57009 -0.55767 -0.52657 -0.51841 -0.50864 -0.49977 -0.48946 -0.48647 -0.46750 -0.46234 -0.46012 -0.45041 -0.44477 -0.44253 -0.43552 -0.43163 -0.42673 -0.42076 -0.41468 -0.40194 -0.39703 -0.38906 -0.38240 -0.37180 -0.36474 -0.35638 -0.34767 -0.34642 -0.33430 -0.33389 -0.32672 -0.32166 -0.32055 -0.30905 -0.30188 -0.29817 -0.28455 -0.27079 -0.26639 -0.25935 -0.24669 -0.23075 -0.04641 -0.03535 -0.03380 -0.02450 -0.02119 -0.01286 -0.00975 0.00024 0.00484 0.00904 0.01229 0.01494 0.02218 0.02408 0.02559 0.02835 0.03450 0.03644 0.04135 0.04490 0.04923 0.05087 0.05331 0.05956 0.06174 0.06450 0.06761 0.07298 0.07313 0.07625 0.08072 0.08149 0.08448 0.08715 0.09291 0.09958 0.10074 0.10432 0.10537 0.10946 0.11059 0.11573 0.11741 0.11961 0.12108 0.12549 0.13026 0.13291 0.13594 0.13771 0.13952 0.14100 0.14508 0.14869 0.15079 0.15399 0.15471 0.15883 0.16128 0.16810 0.16876 0.17144 0.17495 0.17611 0.17930 0.18195 0.18518 0.18740 0.18877 0.19041 0.19211 0.19527 0.19741 0.20265 0.20396 0.20657 0.20795 0.21003 0.21109 0.21531 0.21969 0.22155 0.22420 0.22619 0.22739 0.22915 0.23329 0.23523 0.23844 0.23948 0.24083 0.24128 0.24519 0.24710 0.24955 0.25124 0.25561 0.25987 0.26128 0.26609 0.26741 0.27062 0.27361 0.27600 0.28179 0.28314 0.28555 0.28672 0.28865 0.29060 0.29357 0.29757 0.30559 0.30729 0.30857 0.31284 0.31437 0.31844 0.32165 0.32505 0.32592 0.32844 0.33082 0.33583 0.34144 0.34642 0.35164 0.35272 0.35724 0.35872 0.36602 0.36826 0.37131 0.37553 0.38572 0.39397 0.40322 0.41225 0.42174 0.43254 0.43459 0.43743 0.44383 0.45054 0.45159 0.45401 0.46225 0.46360 0.47248 0.47828 0.48652 0.48987 0.50219 0.51615 0.51754 0.52118 0.52712 0.52888 0.54180 0.54942 0.55424 0.56379 0.57005 0.57233 0.57530 0.57995 0.58334 0.58575 0.59405 0.60580 0.60911 0.61214 0.61808 0.62536 0.62750 0.63247 0.63568 0.63874 0.65002 0.65447 0.65708 0.66440 0.66579 0.66971 0.67672 0.67854 0.68337 0.68601 0.69408 0.70157 0.70500 0.70695 0.71430 0.71516 0.72369 0.72583 0.72791 0.73350 0.73814 0.74579 0.74809 0.75295 0.75701 0.76336 0.77152 0.77524 0.78060 0.79134 0.79754 0.80629 0.81089 0.82293 0.82985 0.83330 0.84262 0.84306 0.85005 0.85276 0.85609 0.86181 0.86293 0.86459 0.87175 0.87399 0.87855 0.88247 0.88754 0.89054 0.89558 0.89973 0.90190 0.90430 0.91315 0.91400 0.92511 0.93250 0.93827 0.93993 0.94252 0.94633 0.95275 0.95957 0.96463 0.96468 0.96899 0.97035 0.98022 0.98879 0.99343 0.99691 1.00532 1.01013 1.01732 1.01920 1.02653 1.02832 1.04005 1.04427 1.06287 1.07003 1.07521 1.08830 1.09276 1.09621 1.10272 1.10701 1.11918 1.12882 1.13334 1.14365 1.15894 1.16151 1.17575 1.18521 1.18966 1.19735 1.21643 1.22294 1.23157 1.23261 1.24941 1.25652 1.26882 1.27544 1.29024 1.30124 1.31493 1.32504 1.33233 1.33712 1.34487 1.36109 1.36885 1.39851 1.41079 1.43959 1.45027 1.46326 1.47800 1.48441 1.49895 1.50128 1.51386 1.52416 1.53131 1.54395 1.54766 1.57353 1.57939 1.58302 1.58537 1.58756 1.59483 1.62024 1.62074 1.62989 1.64125 1.64413 1.64663 1.66271 1.66542 1.68717 1.69179 1.69550 1.69772 1.70450 1.70587 1.71713 1.73829 1.74362 1.74969 1.76177 1.77000 1.77345 1.79648 1.79804 1.80007 1.80779 1.81446 1.82158 1.83572 1.84915 1.85248 1.86740 1.87427 1.89515 1.90078 1.91074 1.91769 1.92758 1.93133 1.93984 1.94254 1.95623 1.96482 1.96837 1.97491 1.97677 1.97884 1.99942 2.01568 2.02087 2.03685 2.04832 2.05611 2.06056 2.07080 2.08526 2.08937 2.10998 2.11490 2.11944 2.14607 2.15364 2.17494 2.18685 2.19803 2.21801 2.22304 2.24726 2.24969 2.27464 2.29037 2.29495 2.29953 2.30509 2.31868 2.32993 2.34811 2.36194 2.36810 2.37517 2.40077 2.40107 2.41302 2.41613 2.44274 2.45225 2.46542 2.47782 2.48113 2.48769 2.50179 2.53571 2.54003 2.54652 2.55806 2.56263 2.57166 2.58742 2.59527 2.61026 2.61822 2.62741 2.63824 2.64403 2.66504 2.67787 2.67969 2.68918 2.71466 2.72430 2.74343 2.74620 2.76132 2.76466 2.77007 2.77702 2.78707 2.79416 2.79764 2.81080 2.81741 2.81978 2.83204 2.83651 2.85083 2.85553 2.85935 2.87177 2.87825 2.88592 2.89725 2.90976 2.91247 2.92289 2.93743 2.93890 2.95175 2.95996 2.97016 2.98547 2.99648 3.01873 3.04536 3.07199 3.09242 3.10316 3.11760 3.13894 3.15905 3.17028 3.17685 3.19098 3.20809 3.21518 3.23742 3.29121 3.29815 3.32625 3.36105 3.37777 3.44039 3.44902 3.51775 3.54060 3.55152 3.57293 3.59184 3.60621 3.67110 3.67221 3.70415 3.73736 3.78813 3.79312 3.80856 3.81264 3.83099 3.89061 3.93947 3.96060 3.98165 3.99460 4.07999 4.08406 4.11812 4.14685 4.15266 4.15446 4.19121 4.28331 4.45248 4.46917 4.64806 4.81096 4.82715 4.83928 5.06183 5.11881 5.43953 7.99359 9.78171 9.78287 9.89062 17.35879 17.52778 17.55438 23.55954 23.57123 23.83642 23.86704 23.89496 23.90546 23.92616 23.93252 23.95548 23.97420 23.98191 24.01933 24.05071 24.07280 24.09731 24.15590 24.17612 25.86271 25.89051 26.11217 26.13446 26.14715 26.42056 26.65122 26.68026 26.89726 35.49562 35.53536 35.67642 35.68769 189.17555 215.77480 215.77638 215.90476 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 Cl Cl Cl S N N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H 0.540831 0.374045 0.394540 -0.025310 0.431559 0.400212 -0.346284 -0.181524 -0.768750 -0.826214 0.138200 0.997415 -0.976695 0.290771 -0.645193 -0.928946 -1.101392 -0.137251 -0.610730 -0.108711 1.080559 -0.405924 -0.727793 0.626437 -0.068973 0.230596 0.264468 0.233470 0.241807 0.163943 0.157943 0.178844 0.177280 0.202245 0.177126 0.193420 0.184913 0.179065 -0.00000 -2.4018 -3.9382 0.1196 4.6143 -196.9811 -180.1109 -161.2565 9.7253 3.3273 3.2028 -17.5316 -0.6614 18.1930 9.7253 3.3273 3.2028 -46.8041 -1.8528 -9.0562 -34.4832 -74.2914 38.7906 8.0166 -7.6243 -14.4838 -3.6615 -10080.0890 -4774.7709 -1105.2230 153.1492 401.1779 48.0449 -11.1529 26.0989 -5.4983 -2410.1868 -1701.7752 -930.4786 -22.9576 -64.9104 13.7711 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES09 PAULAPLA 2021-07-24T00:00:00.000 0 Wavefunction imibenconazole_trans CONF1 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2653.8102051 RMSD=7.397e-09 Dipole=-1.0354592,1.4894431,-0.071339 Quadrupole=-12.1020707,-1.3388839,13.4409546,-7.9716362,-2.6339664,2.3820999 PG=C01 [X(C17H13Cl3N4S1)] 0 -0.4970004535 -0.8969622276 1.4222395556 0 -4.7974477169 -2.7961989352 0.6660111597 0 3.8816189333 -3.5484847515 -0.3613084739 0 -1.3089603356 3.2040652962 -0.3000439063 0 2.2902324938 2.1245203466 0.8876656953 0 0.1209085821 1.0455348766 -0.8627311613 0 2.9734033834 2.794801497 -0.0769010219 0 4.3256739259 1.3302454365 0.9846792516 0 0.8813989089 2.384417784 1.1210365358 0 -2.3955981844 2.3225767157 -1.5071312852 0 0.0078116462 2.0390162464 -0.0834026341 0 -3.007853444 1.0547867723 -0.9727352582 0 -3.9000040147 1.0859250187 0.1041341012 0 -2.6892024536 -0.1785519036 -1.5459938465 0 1.0274763186 -0.0060739997 -0.6864920982 0 -4.4560816979 -0.0858442653 0.6092815743 0 -3.2403003872 -1.3616383314 -1.0591740458 0 3.1125331408 1.2567094912 1.5080099809 0 0.8448355689 -1.0036643341 0.2857060273 0 2.0968806516 -0.1574167669 -1.5805701534 0 -4.1117155235 -1.2990511327 0.0207420756 0 1.7062421917 -2.0917168899 0.3894160712 0 2.9766199572 -1.2263091779 -1.4849955248 0 2.7714876798 -2.1836440665 -0.4961120393 0 4.1873131566 2.2827257482 0.020093883 0 0.7607961938 3.4354962817 1.3900017303 0 0.5613397602 1.7826279185 1.9742239863 0 -1.8117409697 2.1378560816 -2.4079254011 0 -3.1590849678 3.0692363734 -1.7380464131 0 -4.1608242177 2.0332583288 0.5640828993 0 -1.9917680899 -0.2215562104 -2.373616503 0 -5.1430185802 -0.0548627549 1.4458446538 0 -2.9802577539 -2.3142687249 -1.5033807984 0 2.7837309955 0.6069429813 2.3038895972 0 2.2383813803 0.5955964796 -2.3459660561 0 1.5461541233 -2.8429014082 1.1512266686 0 3.8101746145 -1.3112215952 -2.1703153663 0 4.9948035325 2.6034999313 -0.6201817121 Gaussian 16 24-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C17H13Cl3N4S)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.6326999999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;2;3;5;6;7;8;4;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nCl0Cl0Cl0S0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.497,-.897,1.4222;-4.7974,-2.7962,.666;3.8816,-3.5485,-.3613;-1.309,3.2041,-.3;2.2902,2.1245,.8877;.1209,1.0455,-.8627;2.9734,2.7948,-.0769;4.3257,1.3302,.9847;.8814,2.3844,1.121;-2.3956,2.3226,-1.5071;.0078,2.039,-.0834;-3.0079,1.0548,-.9727;-3.9,1.0859,.1041;-2.6892,-.1786,-1.546;1.0275,-.0061,-.6865;-4.4561,-.0858,.6093;-3.2403,-1.3616,-1.0592;3.1125,1.2567,1.508;.8448,-1.0037,.2857;2.0969,-.1574,-1.5806;-4.1117,-1.2991,.0207;1.7062,-2.0917,.3894;2.9766,-1.2263,-1.485;2.7715,-2.1836,-.4961;4.1873,2.2827,.0201;.7608,3.4355,1.39;.5613,1.7826,1.9742;-1.8117,2.1379,-2.4079;-3.1591,3.0692,-1.738;-4.1608,2.0333,.5641;-1.9918,-.2216,-2.3736;-5.143,-.0549,1.4458;-2.9803,-2.3143,-1.5034;2.7837,.6069,2.3039;2.2384,.5956,-2.346;1.5462,-2.8429,1.1512;3.8102,-1.3112,-2.1703;4.9948,2.6035,-.6202; oldchk=/home/paulapla/almacen/ADAMA/censo_results/imibenconazole_trans/octanol/ #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 imibenconazole_trans CONF1 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 35 35 32 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 13.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2786.6365984101 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0537485252 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 4.761599 0.000000 5.420694 8.771973 0.000000 4.521500 7.007566 8.517206 0.000000 4.145334 8.631212 6.022909 3.940845 0.000000 3.062058 6.425434 5.958136 2.649603 2.988991 0.000000 5.283961 9.601944 6.414283 4.307659 1.358819 3.437178 0.000000 5.330113 10.018006 5.080441 6.075427 2.187077 4.601526 2.258431 0.000000 3.571857 7.700334 6.811608 2.736597 1.451489 2.511232 2.445394 3.604567 0.000000 4.748823 6.057499 8.670970 1.847935 5.266051 2.894632 5.576265 7.236666 4.201167 0.000000 3.337928 6.857948 6.804688 1.771486 2.481880 1.267734 3.060390 4.504119 1.527459 2.807809 0.000000 3.981157 4.551728 8.308356 2.821019 5.716217 3.130709 6.293298 7.595260 4.612817 1.505897 3.294519 0.000000 4.153273 4.023928 9.069071 3.370962 6.325475 4.135722 7.084967 8.276281 5.057864 2.527592 4.026733 1.398767 0.000000 3.759291 4.023648 7.479012 3.859995 6.001801 3.140376 6.562330 7.608500 5.141115 2.518602 3.785587 1.396885 2.405798 0.000000 2.750356 6.598773 4.560762 3.989144 2.934614 1.399574 3.464554 3.931497 3.000492 4.220604 2.363435 4.182254 5.108582 3.818664 0.000000 4.122273 2.732356 9.080153 4.642709 7.104644 4.939198 7.997888 8.903115 5.903625 3.811205 4.992113 2.429235 1.391919 2.788489 5.635140 0.000000 3.728141 2.731105 7.482717 5.015177 6.821311 4.138937 7.539958 8.286588 5.981192 3.806262 4.802792 2.429118 2.789097 1.392981 4.493369 2.426833 0.000000 4.204092 8.927644 5.213035 5.158571 1.346886 3.822934 2.212923 1.323251 2.529710 6.369196 3.575457 6.607118 7.153720 6.711710 3.279927 7.739127 7.335167 0.000000 1.761709 5.932383 4.014572 4.763080 3.498152 2.458088 4.369282 4.248757 3.489730 4.977806 3.177224 4.545779 5.187760 4.065140 1.404889 5.389510 4.315690 3.427210 0.000000 4.036337 7.716350 4.021347 4.953692 3.367018 2.422158 3.427084 3.709604 3.903460 5.132068 3.380834 5.281781 6.351909 4.786255 1.402108 6.909551 5.496135 3.545508 2.401403 0.000000 3.897696 1.768630 8.312599 5.313793 7.311452 4.918609 8.183402 8.889990 6.301570 4.289014 5.303211 2.783175 2.395806 2.394519 5.346332 1.391703 1.389065 7.806001 4.972410 6.512618 0.000000 2.710801 6.547578 2.723605 6.132871 4.285552 3.731421 5.069636 4.350355 4.609926 6.317276 4.491234 5.829120 6.450488 5.169714 2.442992 6.484297 5.205738 3.800114 1.391631 2.788362 5.883270 0.000000 4.541643 8.217513 2.733897 6.276825 4.162776 3.701834 4.260525 3.802001 4.921250 6.438619 4.630403 6.424930 7.426959 5.762210 2.434285 7.805877 6.232956 3.891264 2.780191 1.387662 7.246864 2.424089 0.000000 4.002329 7.682092 1.764470 6.761354 4.550465 4.193754 5.000143 4.117725 5.201422 6.930149 5.063506 6.641942 7.453803 5.911158 2.796360 7.606604 6.093794 3.996104 2.390728 2.395149 6.959032 1.388293 1.391567 0.000000 5.832600 10.341113 5.851661 5.582148 2.092038 4.341160 1.321063 1.362640 3.485898 6.757864 4.187880 7.366408 8.175824 7.469738 3.965153 8.981400 8.343599 2.102797 4.695004 3.589753 9.038971 5.042605 4.005546 4.713755 0.000000 4.511462 8.381662 7.847459 2.682109 2.076096 3.346069 2.730920 4.159894 1.091629 4.426601 2.165193 5.045099 5.375593 5.795162 4.028319 6.342332 6.709675 3.208069 4.575224 4.849582 6.930525 5.696062 5.908292 6.258997 3.866076 0.000000 2.933424 7.168939 6.700726 3.269679 2.070403 2.964051 3.324103 3.918426 1.092025 4.599441 2.146149 4.685452 4.887353 5.177276 3.239776 5.525285 5.791406 2.646230 3.270304 4.331076 5.928767 4.339696 5.182034 5.169006 4.149266 1.764390 0.000000 5.060517 6.535169 8.302859 2.415110 5.261871 2.704797 5.363102 7.059027 4.446051 1.089239 2.953633 2.159513 3.431886 2.622711 3.952331 4.587038 4.013275 6.352908 4.917540 4.607615 4.795898 6.171759 5.924340 6.583037 6.473401 4.767187 4.996092 0.000000 5.727550 6.547294 9.760182 2.347124 6.122247 3.952202 6.359413 8.152235 4.996883 1.092582 3.718660 2.160227 2.806442 3.287218 5.300056 4.140855 4.483315 7.290770 6.059329 6.169381 4.804454 7.404927 7.494172 8.019155 7.594684 5.028350 5.410903 1.769617 0.000000 4.769301 4.872303 9.833265 3.201661 6.459812 4.620025 7.203333 8.525947 5.085029 2.736724 4.218625 2.156052 1.084906 3.392668 5.713254 2.140050 3.873971 7.375348 5.861486 6.968319 3.376673 7.174148 8.109662 8.183106 8.369561 5.183701 4.934587 3.789718 2.715977 0.000000 4.135097 4.872367 7.043757 4.062119 5.871590 2.889930 6.247099 7.320950 5.220995 2.717809 3.788613 2.150337 3.389708 1.083154 3.465351 3.871555 2.141583 6.580743 3.966108 4.165343 3.374630 4.980676 5.146266 5.483012 7.083948 5.925830 5.425756 2.366519 3.549069 4.291745 0.000000 4.721776 2.870973 9.844556 5.326231 7.766241 5.852292 8.735883 9.580571 6.507626 4.681944 5.766626 3.411712 2.155613 3.871383 6.528725 1.082903 3.406335 8.359319 6.172564 7.847665 2.154648 7.223378 8.711523 8.422726 9.723794 6.858626 6.016250 5.545897 4.881921 2.470316 4.954437 0.000000 4.090792 2.870662 7.064911 5.890099 7.293697 4.616919 7.973928 8.535196 6.624018 4.673561 5.467722 3.410701 3.871867 2.155879 4.696488 3.406945 1.082796 7.677399 4.421522 5.516820 2.152630 5.059199 6.055443 5.840739 8.650284 7.444927 6.435931 4.690954 5.391584 4.956726 2.472624 4.298881 0.000000 3.715136 8.469846 5.057294 5.502330 2.133605 4.160586 3.238960 2.154314 2.859620 6.655278 3.931377 6.669279 7.052706 6.737329 3.521733 7.467700 7.174571 1.078764 3.228999 4.018089 7.509511 3.479793 4.213510 3.953168 3.161331 3.595576 2.535732 6.757459 7.597183 7.299873 6.735790 8.000474 7.500157 0.000000 4.889726 8.371330 4.879806 4.855259 3.577243 2.624142 3.244290 3.998712 4.130544 5.015962 3.489713 5.442389 6.627457 5.051766 2.140596 7.349400 5.958402 4.006787 3.380134 1.082997 7.036670 3.871323 2.146068 3.380879 3.498997 4.919933 4.783885 4.334270 5.968342 7.175311 4.308441 8.323821 6.034191 4.681740 0.000000 2.834538 6.362303 2.870541 6.842782 5.029751 4.605137 5.943823 5.016834 5.269504 7.020430 5.265352 6.359416 6.796523 5.684365 3.419624 6.627360 5.476327 4.403141 2.150295 3.870122 5.972684 1.081786 3.407238 2.156337 5.875988 6.331831 4.800282 6.982189 8.089533 7.529361 5.640289 7.252930 5.273974 3.842090 4.953060 0.000000 5.624039 9.183739 2.878013 7.077519 4.844151 4.568891 4.684228 4.146936 5.750520 7.221906 5.480626 7.315579 8.388462 6.626811 3.412997 8.806742 7.137673 4.539940 3.862625 2.148125 8.219320 3.404105 1.082445 2.154750 4.225705 6.671274 6.107703 6.599889 8.242927 9.066383 5.906881 9.737285 6.896439 4.975083 2.477366 4.301683 0.000000 6.825293 11.256075 6.257245 6.340395 3.133326 5.122591 2.101858 2.155108 4.472129 7.448734 5.047461 8.158758 9.052363 8.224408 4.749101 9.902696 9.150518 3.144199 5.572657 4.116183 9.928211 5.820566 4.414567 5.279704 1.079301 4.760239 5.201959 7.052794 8.243326 9.249496 7.737419 10.682265 9.410956 4.174359 3.822024 6.685384 4.373935 0.000000 C17H13Cl3N4S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.6326999999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;2;3;5;6;7;8;4;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nCl0Cl0Cl0S0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5232,.9133,-1.4382;-4.9325,2.5424,-.6785;3.6819,3.7977,.4008;-1.0958,-3.2512,.2271;2.4373,-1.9433,-.929;.2003,-1.0188,.8245;3.1554,-2.5842,.0301;4.4221,-1.0277,-1.0058;1.0475,-2.2837,-1.1726;-2.2381,-2.4521,1.4401;.1499,-2.0069,.0319;-2.9228,-1.2162,.9191;-3.807,-1.2863,-.1624;-2.6807,.0263,1.5098;1.0431,.0873,.6663;-4.43,-.1433,-.6551;-3.2995,1.1807,1.0356;3.2089,-1.0198,-1.5341;.8052,1.0849,-.2938;2.0979,.2904,1.5675;-4.1612,1.0804,-.0493;1.6005,2.2237,-.3793;2.9126,1.411,1.49;2.6547,2.3674,.5126;4.3369,-1.9994,-.0543;.991,-3.3364,-1.4557;.6956,-1.6909,-2.0195;-1.67,-2.2448,2.346;-2.9565,-3.246,1.6576;-4.0089,-2.2414,-.6358;-1.9905,.0999,2.3413;-5.1105,-.2042,-1.4953;-3.0987,2.1412,1.4933;2.8451,-.3804,-2.3231;2.281,-.4629,2.3238;1.399,2.9739,-1.1321;3.7368,1.5365,2.1804;5.1595,-2.2798,.5857; 0.2325333 0.1259626 0.0926906 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= 660 RedAO= T EigKep= 1.17D-06 NBF= 660 NBsUse= 657 1.00D-06 EigRej= 9.69D-07 NBFU= 657 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= 668 667 667 667 668 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.81020513356 -2653.81020513357 -0.000000000015 -2653.81020513 2 2.646230176842e+03 -1.183436407486e+04 3.747748642602e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830198572 LenY= 2829728662 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 4.0829 303.67 0.0895 0.000 105 106 0.67465 105 111 0.10603 -2653.66016129 2 Singlet-A 4.5618 271.79 0.0238 0.000 102 106 -0.18078 105 107 0.49135 105 108 0.41303 3 Singlet-A 4.7104 263.21 0.0363 0.000 105 107 -0.45375 105 108 0.50988 4 Singlet-A 4.8103 257.75 0.0925 0.000 104 106 0.66971 104 107 -0.12732 105 110 0.11590 5 Singlet-A 4.9696 249.49 0.0766 0.000 103 106 0.27526 104 106 -0.12886 104 109 0.11571 105 109 0.46544 105 110 0.37851 6 Singlet-A 5.0167 247.14 0.0032 0.000 103 106 -0.21579 103 107 0.11124 104 109 -0.17410 105 109 0.48472 105 110 -0.33246 105 112 -0.13411 7 Singlet-A 5.0761 244.25 0.0174 0.000 101 107 -0.22686 101 108 0.13098 101 109 0.12041 103 106 -0.10693 104 106 0.10032 104 107 0.25607 104 108 -0.31266 104 109 0.36001 104 110 -0.16428 105 110 -0.14439 8 Singlet-A 5.1204 242.14 0.0679 0.000 103 106 0.19580 103 107 -0.12512 104 107 -0.17908 105 109 0.11461 105 110 -0.29331 105 111 -0.33613 105 112 0.41089 9 Singlet-A 5.1290 241.73 0.0505 0.000 103 106 -0.14184 103 107 0.17459 103 108 -0.11294 104 107 0.25239 104 109 -0.12061 105 110 0.20374 105 111 0.13151 105 112 0.50868 10 Singlet-A 5.1822 239.25 0.0504 0.000 103 106 0.41085 103 107 0.27054 103 108 -0.13879 104 107 0.37798 105 111 -0.20011 105 112 -0.11517 PT30167.600S 2021-07-24T20:52:56.000 -101.56248 -101.56044 -101.55698 -88.87110 -14.41391 -14.34970 -14.32929 -14.31767 -10.27372 -10.24936 -10.24814 -10.24500 -10.24317 -10.23983 -10.23643 -10.22835 -10.21292 -10.20017 -10.19459 -10.19352 -10.19089 -10.18770 -10.18603 -10.18482 -10.18317 -9.47743 -9.47497 -9.47161 -7.95752 -7.24198 -7.23949 -7.23600 -7.23228 -7.23183 -7.22983 -7.22954 -7.22657 -7.22622 -5.92121 -5.91700 -5.91215 -1.09566 -0.97344 -0.91992 -0.90686 -0.89648 -0.87777 -0.85819 -0.85210 -0.83615 -0.81092 -0.77468 -0.76216 -0.75877 -0.73900 -0.73205 -0.67499 -0.64163 -0.63323 -0.62757 -0.62367 -0.61543 -0.59181 -0.57009 -0.55767 -0.52657 -0.51841 -0.50864 -0.49977 -0.48946 -0.48647 -0.46750 -0.46234 -0.46012 -0.45041 -0.44477 -0.44253 -0.43552 -0.43163 -0.42673 -0.42076 -0.41468 -0.40194 -0.39703 -0.38906 -0.38240 -0.37180 -0.36474 -0.35638 -0.34767 -0.34642 -0.33430 -0.33389 -0.32672 -0.32166 -0.32055 -0.30905 -0.30188 -0.29817 -0.28455 -0.27079 -0.26639 -0.25935 -0.24669 -0.23075 -0.04641 -0.03535 -0.03380 -0.02450 -0.02119 -0.01286 -0.00975 0.00024 0.00484 0.00904 0.01229 0.01494 0.02218 0.02408 0.02559 0.02835 0.03450 0.03644 0.04135 0.04490 0.04923 0.05087 0.05331 0.05956 0.06174 0.06450 0.06761 0.07298 0.07313 0.07625 0.08072 0.08149 0.08448 0.08715 0.09291 0.09958 0.10074 0.10432 0.10537 0.10946 0.11059 0.11573 0.11741 0.11961 0.12108 0.12549 0.13026 0.13291 0.13594 0.13771 0.13952 0.14100 0.14508 0.14869 0.15079 0.15399 0.15471 0.15883 0.16128 0.16810 0.16876 0.17144 0.17495 0.17611 0.17930 0.18195 0.18518 0.18740 0.18877 0.19041 0.19211 0.19527 0.19741 0.20265 0.20396 0.20657 0.20795 0.21003 0.21109 0.21531 0.21969 0.22155 0.22420 0.22619 0.22739 0.22915 0.23329 0.23523 0.23844 0.23948 0.24083 0.24128 0.24519 0.24710 0.24955 0.25124 0.25561 0.25987 0.26128 0.26609 0.26741 0.27062 0.27361 0.27600 0.28179 0.28314 0.28555 0.28672 0.28865 0.29060 0.29357 0.29757 0.30559 0.30729 0.30857 0.31284 0.31437 0.31844 0.32165 0.32505 0.32592 0.32844 0.33082 0.33583 0.34144 0.34642 0.35164 0.35272 0.35724 0.35872 0.36602 0.36826 0.37131 0.37553 0.38572 0.39397 0.40322 0.41225 0.42174 0.43254 0.43459 0.43743 0.44383 0.45054 0.45159 0.45401 0.46225 0.46360 0.47248 0.47828 0.48652 0.48987 0.50219 0.51615 0.51754 0.52118 0.52712 0.52888 0.54180 0.54942 0.55424 0.56379 0.57005 0.57233 0.57530 0.57995 0.58334 0.58575 0.59405 0.60580 0.60911 0.61214 0.61808 0.62536 0.62750 0.63247 0.63568 0.63874 0.65002 0.65447 0.65708 0.66440 0.66579 0.66971 0.67672 0.67854 0.68337 0.68601 0.69408 0.70157 0.70500 0.70695 0.71430 0.71516 0.72369 0.72583 0.72791 0.73350 0.73814 0.74579 0.74809 0.75295 0.75701 0.76336 0.77152 0.77524 0.78060 0.79134 0.79754 0.80629 0.81089 0.82293 0.82985 0.83330 0.84262 0.84306 0.85005 0.85276 0.85609 0.86181 0.86293 0.86459 0.87175 0.87399 0.87855 0.88247 0.88754 0.89054 0.89558 0.89973 0.90190 0.90430 0.91315 0.91400 0.92511 0.93250 0.93827 0.93993 0.94252 0.94633 0.95275 0.95957 0.96463 0.96468 0.96899 0.97035 0.98022 0.98879 0.99343 0.99691 1.00532 1.01013 1.01732 1.01920 1.02653 1.02832 1.04005 1.04427 1.06287 1.07003 1.07521 1.08830 1.09276 1.09621 1.10272 1.10701 1.11918 1.12882 1.13334 1.14365 1.15894 1.16151 1.17575 1.18521 1.18966 1.19735 1.21643 1.22294 1.23157 1.23261 1.24941 1.25652 1.26882 1.27544 1.29024 1.30124 1.31493 1.32504 1.33233 1.33712 1.34487 1.36109 1.36885 1.39851 1.41079 1.43959 1.45027 1.46326 1.47800 1.48441 1.49895 1.50128 1.51386 1.52416 1.53131 1.54395 1.54766 1.57353 1.57939 1.58302 1.58537 1.58756 1.59483 1.62024 1.62074 1.62989 1.64125 1.64413 1.64663 1.66271 1.66542 1.68717 1.69179 1.69550 1.69772 1.70450 1.70587 1.71713 1.73829 1.74362 1.74969 1.76177 1.77000 1.77345 1.79648 1.79804 1.80007 1.80779 1.81446 1.82158 1.83572 1.84915 1.85248 1.86740 1.87427 1.89515 1.90078 1.91074 1.91769 1.92758 1.93133 1.93984 1.94254 1.95623 1.96482 1.96837 1.97491 1.97677 1.97884 1.99942 2.01568 2.02087 2.03685 2.04832 2.05611 2.06056 2.07080 2.08526 2.08937 2.10998 2.11490 2.11944 2.14607 2.15364 2.17494 2.18685 2.19803 2.21801 2.22304 2.24726 2.24969 2.27464 2.29037 2.29495 2.29953 2.30509 2.31868 2.32993 2.34811 2.36194 2.36810 2.37517 2.40077 2.40107 2.41302 2.41613 2.44274 2.45225 2.46542 2.47782 2.48113 2.48769 2.50179 2.53571 2.54003 2.54652 2.55806 2.56263 2.57166 2.58742 2.59527 2.61026 2.61822 2.62741 2.63824 2.64403 2.66504 2.67787 2.67969 2.68918 2.71466 2.72430 2.74343 2.74620 2.76132 2.76466 2.77007 2.77702 2.78707 2.79416 2.79764 2.81080 2.81741 2.81978 2.83204 2.83651 2.85083 2.85553 2.85935 2.87177 2.87825 2.88592 2.89725 2.90976 2.91247 2.92289 2.93743 2.93890 2.95175 2.95996 2.97016 2.98547 2.99648 3.01873 3.04536 3.07199 3.09242 3.10316 3.11760 3.13894 3.15905 3.17028 3.17685 3.19098 3.20809 3.21518 3.23742 3.29121 3.29815 3.32625 3.36105 3.37777 3.44039 3.44902 3.51775 3.54060 3.55152 3.57293 3.59184 3.60621 3.67110 3.67221 3.70415 3.73736 3.78813 3.79312 3.80856 3.81264 3.83099 3.89061 3.93947 3.96060 3.98165 3.99460 4.07999 4.08406 4.11812 4.14685 4.15266 4.15446 4.19121 4.28331 4.45248 4.46917 4.64806 4.81096 4.82715 4.83928 5.06183 5.11881 5.43953 7.99359 9.78171 9.78287 9.89062 17.35879 17.52778 17.55438 23.55954 23.57123 23.83642 23.86704 23.89496 23.90546 23.92616 23.93252 23.95548 23.97420 23.98191 24.01933 24.05071 24.07280 24.09731 24.15590 24.17612 25.86271 25.89051 26.11217 26.13446 26.14715 26.42056 26.65122 26.68026 26.89726 35.49562 35.53536 35.67642 35.68769 189.17555 215.77480 215.77638 215.90476 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 Cl Cl Cl S N N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H 0.540831 0.374045 0.394540 -0.025311 0.431559 0.400212 -0.346284 -0.181525 -0.768750 -0.826214 0.138200 0.997415 -0.976695 0.290771 -0.645192 -0.928946 -1.101391 -0.137252 -0.610730 -0.108711 1.080559 -0.405924 -0.727793 0.626437 -0.068973 0.230596 0.264468 0.233470 0.241807 0.163943 0.157943 0.178844 0.177280 0.202245 0.177126 0.193420 0.184913 0.179065 -0.00000 -2.4018 -3.9382 0.1196 4.6143 -196.9811 -180.1109 -161.2565 9.7253 3.3273 3.2028 -17.5316 -0.6614 18.1930 9.7253 3.3273 3.2028 -46.8042 -1.8527 -9.0562 -34.4831 -74.2914 38.7907 8.0166 -7.6242 -14.4838 -3.6615 -10080.0897 -4774.7709 -1105.2231 153.1492 401.1779 48.0449 -11.1529 26.0989 -5.4983 -2410.1868 -1701.7752 -930.4786 -22.9576 -64.9104 13.7711 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES09 PAULAPLA 2021-07-24T00:00:00.000 0 Electronic spectrum imibenconazole_trans CONF1 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2653.8102051 RMSD=4.392e-09 PG=C01[X(C17H13Cl3N4S1)] 0 -0.4970004535 -0.8969622276 1.4222395556 0 -4.7974477169 -2.7961989352 0.6660111597 0 3.8816189333 -3.5484847515 -0.3613084739 0 -1.3089603356 3.2040652962 -0.3000439063 0 2.2902324938 2.1245203466 0.8876656953 0 0.1209085821 1.0455348766 -0.8627311613 0 2.9734033834 2.794801497 -0.0769010219 0 4.3256739259 1.3302454365 0.9846792516 0 0.8813989089 2.384417784 1.1210365358 0 -2.3955981844 2.3225767157 -1.5071312852 0 0.0078116462 2.0390162464 -0.0834026341 0 -3.007853444 1.0547867723 -0.9727352582 0 -3.9000040147 1.0859250187 0.1041341012 0 -2.6892024536 -0.1785519036 -1.5459938465 0 1.0274763186 -0.0060739997 -0.6864920982 0 -4.4560816979 -0.0858442653 0.6092815743 0 -3.2403003872 -1.3616383314 -1.0591740458 0 3.1125331408 1.2567094912 1.5080099809 0 0.8448355689 -1.0036643341 0.2857060273 0 2.0968806516 -0.1574167669 -1.5805701534 0 -4.1117155235 -1.2990511327 0.0207420756 0 1.7062421917 -2.0917168899 0.3894160712 0 2.9766199572 -1.2263091779 -1.4849955248 0 2.7714876798 -2.1836440665 -0.4961120393 0 4.1873131566 2.2827257482 0.020093883 0 0.7607961938 3.4354962817 1.3900017303 0 0.5613397602 1.7826279185 1.9742239863 0 -1.8117409697 2.1378560816 -2.4079254011 0 -3.1590849678 3.0692363734 -1.7380464131 0 -4.1608242177 2.0332583288 0.5640828993 0 -1.9917680899 -0.2215562104 -2.373616503 0 -5.1430185802 -0.0548627549 1.4458446538 0 -2.9802577539 -2.3142687249 -1.5033807984 0 2.7837309955 0.6069429813 2.3038895972 0 2.2383813803 0.5955964796 -2.3459660561 0 1.5461541233 -2.8429014082 1.1512266686 0 3.8101746145 -1.3112215952 -2.1703153663 0 4.9948035325 2.6034999313 -0.6201817121 Gaussian 16 24-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C17H13Cl3N4S)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.6326999999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;2;3;5;6;7;8;4;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nCl0Cl0Cl0S0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.497,-.897,1.4222;-4.7974,-2.7962,.666;3.8816,-3.5485,-.3613;-1.309,3.2041,-.3;2.2902,2.1245,.8877;.1209,1.0455,-.8627;2.9734,2.7948,-.0769;4.3257,1.3302,.9847;.8814,2.3844,1.121;-2.3956,2.3226,-1.5071;.0078,2.039,-.0834;-3.0079,1.0548,-.9727;-3.9,1.0859,.1041;-2.6892,-.1786,-1.546;1.0275,-.0061,-.6865;-4.4561,-.0858,.6093;-3.2403,-1.3616,-1.0592;3.1125,1.2567,1.508;.8448,-1.0037,.2857;2.0969,-.1574,-1.5806;-4.1117,-1.2991,.0207;1.7062,-2.0917,.3894;2.9766,-1.2263,-1.485;2.7715,-2.1836,-.4961;4.1873,2.2827,.0201;.7608,3.4355,1.39;.5613,1.7826,1.9742;-1.8117,2.1379,-2.4079;-3.1591,3.0692,-1.738;-4.1608,2.0333,.5641;-1.9918,-.2216,-2.3736;-5.143,-.0549,1.4458;-2.9803,-2.3143,-1.5034;2.7837,.6069,2.3039;2.2384,.5956,-2.346;1.5462,-2.8429,1.1512;3.8102,-1.3112,-2.1703;4.9948,2.6035,-.6202; oldchk=/home/paulapla/almacen/ADAMA/censo_results/imibenconazole_trans/octanol/ #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 imibenconazole_trans CONF1 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 35 35 32 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 13.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1274 A 1124 A 1124 1658 1274 105 105 2786.6365984101 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0537485252 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 4.761599 0.000000 5.420694 8.771973 0.000000 4.521500 7.007566 8.517206 0.000000 4.145334 8.631212 6.022909 3.940845 0.000000 3.062058 6.425434 5.958136 2.649603 2.988991 0.000000 5.283961 9.601944 6.414283 4.307659 1.358819 3.437178 0.000000 5.330113 10.018006 5.080441 6.075427 2.187077 4.601526 2.258431 0.000000 3.571857 7.700334 6.811608 2.736597 1.451489 2.511232 2.445394 3.604567 0.000000 4.748823 6.057499 8.670970 1.847935 5.266051 2.894632 5.576265 7.236666 4.201167 0.000000 3.337928 6.857948 6.804688 1.771486 2.481880 1.267734 3.060390 4.504119 1.527459 2.807809 0.000000 3.981157 4.551728 8.308356 2.821019 5.716217 3.130709 6.293298 7.595260 4.612817 1.505897 3.294519 0.000000 4.153273 4.023928 9.069071 3.370962 6.325475 4.135722 7.084967 8.276281 5.057864 2.527592 4.026733 1.398767 0.000000 3.759291 4.023648 7.479012 3.859995 6.001801 3.140376 6.562330 7.608500 5.141115 2.518602 3.785587 1.396885 2.405798 0.000000 2.750356 6.598773 4.560762 3.989144 2.934614 1.399574 3.464554 3.931497 3.000492 4.220604 2.363435 4.182254 5.108582 3.818664 0.000000 4.122273 2.732356 9.080153 4.642709 7.104644 4.939198 7.997888 8.903115 5.903625 3.811205 4.992113 2.429235 1.391919 2.788489 5.635140 0.000000 3.728141 2.731105 7.482717 5.015177 6.821311 4.138937 7.539958 8.286588 5.981192 3.806262 4.802792 2.429118 2.789097 1.392981 4.493369 2.426833 0.000000 4.204092 8.927644 5.213035 5.158571 1.346886 3.822934 2.212923 1.323251 2.529710 6.369196 3.575457 6.607118 7.153720 6.711710 3.279927 7.739127 7.335167 0.000000 1.761709 5.932383 4.014572 4.763080 3.498152 2.458088 4.369282 4.248757 3.489730 4.977806 3.177224 4.545779 5.187760 4.065140 1.404889 5.389510 4.315690 3.427210 0.000000 4.036337 7.716350 4.021347 4.953692 3.367018 2.422158 3.427084 3.709604 3.903460 5.132068 3.380834 5.281781 6.351909 4.786255 1.402108 6.909551 5.496135 3.545508 2.401403 0.000000 3.897696 1.768630 8.312599 5.313793 7.311452 4.918609 8.183402 8.889990 6.301570 4.289014 5.303211 2.783175 2.395806 2.394519 5.346332 1.391703 1.389065 7.806001 4.972410 6.512618 0.000000 2.710801 6.547578 2.723605 6.132871 4.285552 3.731421 5.069636 4.350355 4.609926 6.317276 4.491234 5.829120 6.450488 5.169714 2.442992 6.484297 5.205738 3.800114 1.391631 2.788362 5.883270 0.000000 4.541643 8.217513 2.733897 6.276825 4.162776 3.701834 4.260525 3.802001 4.921250 6.438619 4.630403 6.424930 7.426959 5.762210 2.434285 7.805877 6.232956 3.891264 2.780191 1.387662 7.246864 2.424089 0.000000 4.002329 7.682092 1.764470 6.761354 4.550465 4.193754 5.000143 4.117725 5.201422 6.930149 5.063506 6.641942 7.453803 5.911158 2.796360 7.606604 6.093794 3.996104 2.390728 2.395149 6.959032 1.388293 1.391567 0.000000 5.832600 10.341113 5.851661 5.582148 2.092038 4.341160 1.321063 1.362640 3.485898 6.757864 4.187880 7.366408 8.175824 7.469738 3.965153 8.981400 8.343599 2.102797 4.695004 3.589753 9.038971 5.042605 4.005546 4.713755 0.000000 4.511462 8.381662 7.847459 2.682109 2.076096 3.346069 2.730920 4.159894 1.091629 4.426601 2.165193 5.045099 5.375593 5.795162 4.028319 6.342332 6.709675 3.208069 4.575224 4.849582 6.930525 5.696062 5.908292 6.258997 3.866076 0.000000 2.933424 7.168939 6.700726 3.269679 2.070403 2.964051 3.324103 3.918426 1.092025 4.599441 2.146149 4.685452 4.887353 5.177276 3.239776 5.525285 5.791406 2.646230 3.270304 4.331076 5.928767 4.339696 5.182034 5.169006 4.149266 1.764390 0.000000 5.060517 6.535169 8.302859 2.415110 5.261871 2.704797 5.363102 7.059027 4.446051 1.089239 2.953633 2.159513 3.431886 2.622711 3.952331 4.587038 4.013275 6.352908 4.917540 4.607615 4.795898 6.171759 5.924340 6.583037 6.473401 4.767187 4.996092 0.000000 5.727550 6.547294 9.760182 2.347124 6.122247 3.952202 6.359413 8.152235 4.996883 1.092582 3.718660 2.160227 2.806442 3.287218 5.300056 4.140855 4.483315 7.290770 6.059329 6.169381 4.804454 7.404927 7.494172 8.019155 7.594684 5.028350 5.410903 1.769617 0.000000 4.769301 4.872303 9.833265 3.201661 6.459812 4.620025 7.203333 8.525947 5.085029 2.736724 4.218625 2.156052 1.084906 3.392668 5.713254 2.140050 3.873971 7.375348 5.861486 6.968319 3.376673 7.174148 8.109662 8.183106 8.369561 5.183701 4.934587 3.789718 2.715977 0.000000 4.135097 4.872367 7.043757 4.062119 5.871590 2.889930 6.247099 7.320950 5.220995 2.717809 3.788613 2.150337 3.389708 1.083154 3.465351 3.871555 2.141583 6.580743 3.966108 4.165343 3.374630 4.980676 5.146266 5.483012 7.083948 5.925830 5.425756 2.366519 3.549069 4.291745 0.000000 4.721776 2.870973 9.844556 5.326231 7.766241 5.852292 8.735883 9.580571 6.507626 4.681944 5.766626 3.411712 2.155613 3.871383 6.528725 1.082903 3.406335 8.359319 6.172564 7.847665 2.154648 7.223378 8.711523 8.422726 9.723794 6.858626 6.016250 5.545897 4.881921 2.470316 4.954437 0.000000 4.090792 2.870662 7.064911 5.890099 7.293697 4.616919 7.973928 8.535196 6.624018 4.673561 5.467722 3.410701 3.871867 2.155879 4.696488 3.406945 1.082796 7.677399 4.421522 5.516820 2.152630 5.059199 6.055443 5.840739 8.650284 7.444927 6.435931 4.690954 5.391584 4.956726 2.472624 4.298881 0.000000 3.715136 8.469846 5.057294 5.502330 2.133605 4.160586 3.238960 2.154314 2.859620 6.655278 3.931377 6.669279 7.052706 6.737329 3.521733 7.467700 7.174571 1.078764 3.228999 4.018089 7.509511 3.479793 4.213510 3.953168 3.161331 3.595576 2.535732 6.757459 7.597183 7.299873 6.735790 8.000474 7.500157 0.000000 4.889726 8.371330 4.879806 4.855259 3.577243 2.624142 3.244290 3.998712 4.130544 5.015962 3.489713 5.442389 6.627457 5.051766 2.140596 7.349400 5.958402 4.006787 3.380134 1.082997 7.036670 3.871323 2.146068 3.380879 3.498997 4.919933 4.783885 4.334270 5.968342 7.175311 4.308441 8.323821 6.034191 4.681740 0.000000 2.834538 6.362303 2.870541 6.842782 5.029751 4.605137 5.943823 5.016834 5.269504 7.020430 5.265352 6.359416 6.796523 5.684365 3.419624 6.627360 5.476327 4.403141 2.150295 3.870122 5.972684 1.081786 3.407238 2.156337 5.875988 6.331831 4.800282 6.982189 8.089533 7.529361 5.640289 7.252930 5.273974 3.842090 4.953060 0.000000 5.624039 9.183739 2.878013 7.077519 4.844151 4.568891 4.684228 4.146936 5.750520 7.221906 5.480626 7.315579 8.388462 6.626811 3.412997 8.806742 7.137673 4.539940 3.862625 2.148125 8.219320 3.404105 1.082445 2.154750 4.225705 6.671274 6.107703 6.599889 8.242927 9.066383 5.906881 9.737285 6.896439 4.975083 2.477366 4.301683 0.000000 6.825293 11.256075 6.257245 6.340395 3.133326 5.122591 2.101858 2.155108 4.472129 7.448734 5.047461 8.158758 9.052363 8.224408 4.749101 9.902696 9.150518 3.144199 5.572657 4.116183 9.928211 5.820566 4.414567 5.279704 1.079301 4.760239 5.201959 7.052794 8.243326 9.249496 7.737419 10.682265 9.410956 4.174359 3.822024 6.685384 4.373935 0.000000 C17H13Cl3N4S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.6326999999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;2;3;5;6;7;8;4;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nCl0Cl0Cl0S0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5232,.9133,-1.4382;-4.9325,2.5424,-.6785;3.6819,3.7977,.4008;-1.0958,-3.2512,.2271;2.4373,-1.9433,-.929;.2003,-1.0188,.8245;3.1554,-2.5842,.0301;4.4221,-1.0277,-1.0058;1.0475,-2.2837,-1.1726;-2.2381,-2.4521,1.4401;.1499,-2.0069,.0319;-2.9228,-1.2162,.9191;-3.807,-1.2863,-.1624;-2.6807,.0263,1.5098;1.0431,.0873,.6663;-4.43,-.1433,-.6551;-3.2995,1.1807,1.0356;3.2089,-1.0198,-1.5341;.8052,1.0849,-.2938;2.0979,.2904,1.5675;-4.1612,1.0804,-.0493;1.6005,2.2237,-.3793;2.9126,1.411,1.49;2.6547,2.3674,.5126;4.3369,-1.9994,-.0543;.991,-3.3364,-1.4557;.6956,-1.6909,-2.0195;-1.67,-2.2448,2.346;-2.9565,-3.246,1.6576;-4.0089,-2.2414,-.6358;-1.9905,.0999,2.3413;-5.1105,-.2042,-1.4953;-3.0987,2.1412,1.4933;2.8451,-.3804,-2.3231;2.281,-.4629,2.3238;1.399,2.9739,-1.1321;3.7368,1.5365,2.1804;5.1595,-2.2798,.5857; 0.2325333 0.1259626 0.0926906 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= 1124 RedAO= T EigKep= 1.18D-06 NBF= 1124 NBsUse= 1119 1.00D-06 EigRej= 9.17D-07 NBFU= 1119 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= 1244 1244 1244 1244 1244 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.81406835890 -2653.89265947944 -0.078591120536 -2653.89246700312 0.000192476316 -2653.89323657788 -0.000769574757 -2653.89327151376 -0.000034935885 -2653.89327661358 -0.000005099813 -2653.89327766538 -0.000001051806 -2653.89327769283 -0.000000027450 -2653.89327770293 -0.000000010100 -2653.89327770348 -0.000000000542 -2653.89327770355 -0.000000000071 -2653.89327770331 0.000000000237 -2653.89327770 12 2.645865628504e+03 -1.183455705919e+04 3.748223102694e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2827877360 LenY= 2826253010 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. PT28047.200S 2021-07-24T21:22:13.000 -101.56021 -101.55825 -101.55513 -88.87026 -14.41208 -14.34806 -14.32770 -14.31623 -10.27104 -10.24669 -10.24554 -10.24253 -10.24061 -10.23796 -10.23393 -10.22620 -10.21093 -10.19781 -10.19347 -10.19145 -10.18873 -10.18613 -10.18448 -10.18339 -10.18178 -9.47524 -9.47291 -9.46988 -7.95553 -7.23907 -7.23671 -7.23356 -7.23048 -7.23003 -7.22816 -7.22786 -7.22521 -7.22486 -5.91887 -5.91510 -5.91088 -1.09123 -0.96984 -0.91658 -0.90340 -0.89385 -0.87424 -0.85498 -0.84976 -0.83333 -0.80814 -0.77232 -0.76056 -0.75639 -0.73635 -0.72963 -0.67285 -0.63898 -0.63087 -0.62569 -0.62160 -0.61325 -0.59020 -0.56797 -0.55535 -0.52477 -0.51675 -0.50606 -0.49790 -0.48716 -0.48469 -0.46624 -0.46032 -0.45797 -0.44902 -0.44264 -0.44103 -0.43404 -0.42964 -0.42537 -0.41967 -0.41360 -0.39958 -0.39604 -0.38748 -0.38111 -0.37080 -0.36358 -0.35516 -0.34670 -0.34525 -0.33370 -0.33287 -0.32576 -0.32059 -0.31978 -0.30810 -0.30094 -0.29719 -0.28338 -0.27055 -0.26558 -0.25880 -0.24618 -0.22978 -0.04673 -0.03613 -0.03448 -0.02518 -0.02124 -0.01310 -0.01111 -0.00118 0.00356 0.00753 0.01098 0.01384 0.02048 0.02289 0.02382 0.02680 0.03296 0.03418 0.03964 0.04188 0.04741 0.04872 0.05130 0.05704 0.05991 0.06121 0.06526 0.07047 0.07107 0.07386 0.07886 0.07917 0.08230 0.08517 0.09065 0.09676 0.09852 0.10137 0.10194 0.10573 0.10872 0.11275 0.11435 0.11741 0.11921 0.12069 0.12735 0.12980 0.13115 0.13360 0.13676 0.13724 0.14118 0.14479 0.14736 0.14917 0.15018 0.15470 0.15622 0.16284 0.16398 0.16588 0.16899 0.16983 0.17372 0.17545 0.17876 0.18143 0.18386 0.18441 0.18619 0.18810 0.19113 0.19408 0.19656 0.19994 0.20109 0.20168 0.20278 0.20824 0.21026 0.21312 0.21515 0.21773 0.21870 0.22119 0.22320 0.22562 0.22846 0.23033 0.23075 0.23320 0.23607 0.23810 0.23912 0.24172 0.24610 0.24877 0.25058 0.25387 0.25646 0.25796 0.25931 0.26099 0.26565 0.26813 0.27172 0.27178 0.27441 0.27606 0.27787 0.28266 0.28361 0.28642 0.29018 0.29438 0.29489 0.29861 0.30053 0.30213 0.30848 0.31032 0.31121 0.31215 0.31721 0.31841 0.32528 0.32945 0.33160 0.33245 0.33695 0.33819 0.34141 0.34584 0.34872 0.35023 0.35171 0.35583 0.36317 0.36823 0.37436 0.37819 0.37865 0.38026 0.38125 0.38788 0.39358 0.39637 0.39886 0.40149 0.40449 0.40717 0.41103 0.41324 0.41723 0.41868 0.42333 0.42655 0.43200 0.43607 0.43635 0.44052 0.44271 0.44727 0.45358 0.45601 0.45783 0.46391 0.46932 0.47284 0.47401 0.47774 0.48466 0.48490 0.48952 0.49339 0.49653 0.50281 0.50437 0.50669 0.51209 0.51725 0.51981 0.52645 0.53139 0.53518 0.53782 0.53816 0.53981 0.54735 0.55141 0.55344 0.55422 0.55725 0.56422 0.56489 0.56664 0.56975 0.57157 0.57458 0.57888 0.58103 0.58464 0.58981 0.59132 0.59480 0.59754 0.60010 0.60152 0.60231 0.60669 0.60978 0.61445 0.61825 0.61906 0.62362 0.62638 0.63151 0.63295 0.63570 0.63799 0.64082 0.64376 0.64564 0.64883 0.65303 0.66008 0.66324 0.66877 0.67218 0.67731 0.67975 0.68222 0.68674 0.69362 0.69811 0.69928 0.70251 0.70710 0.71240 0.71476 0.71772 0.71869 0.72648 0.72754 0.73341 0.73848 0.74624 0.74881 0.75168 0.75637 0.76050 0.76776 0.77206 0.77412 0.77722 0.78215 0.78955 0.79226 0.79465 0.79861 0.80201 0.80947 0.81531 0.81814 0.82264 0.82333 0.83375 0.83656 0.84208 0.84471 0.84730 0.85432 0.85982 0.86503 0.87282 0.87763 0.87980 0.89127 0.89505 0.89752 0.90127 0.90703 0.90971 0.91699 0.92165 0.92764 0.92894 0.93870 0.94216 0.94695 0.95546 0.96194 0.97246 0.97831 0.98355 0.99203 0.99878 1.00859 1.01458 1.01866 1.02399 1.02831 1.03669 1.04098 1.04242 1.04538 1.05126 1.05553 1.05890 1.06062 1.06674 1.07544 1.07651 1.08619 1.08748 1.09453 1.09929 1.10184 1.10631 1.10805 1.11330 1.12073 1.12664 1.12683 1.13099 1.13515 1.13642 1.14457 1.14932 1.15267 1.15673 1.16073 1.16438 1.16824 1.16974 1.17658 1.18129 1.18601 1.18704 1.19211 1.19669 1.20318 1.20469 1.20847 1.21106 1.21389 1.22012 1.22711 1.22790 1.23170 1.23191 1.23657 1.23848 1.24296 1.24877 1.25421 1.25973 1.26689 1.27262 1.27339 1.27833 1.27999 1.28035 1.28910 1.29388 1.29660 1.30115 1.30950 1.31285 1.31536 1.31891 1.32312 1.32913 1.33454 1.33715 1.34126 1.34476 1.34727 1.34917 1.35328 1.35662 1.36415 1.36479 1.37583 1.38391 1.38419 1.38638 1.38912 1.39376 1.39645 1.40053 1.40449 1.41401 1.42107 1.42417 1.42540 1.43227 1.43733 1.44051 1.44851 1.45306 1.45450 1.45707 1.46657 1.47403 1.47670 1.48566 1.48683 1.49004 1.50003 1.50723 1.51373 1.52235 1.53132 1.53594 1.53759 1.54153 1.54606 1.54762 1.55338 1.56532 1.57366 1.57698 1.58563 1.59811 1.60469 1.61546 1.62598 1.62938 1.63690 1.64712 1.65453 1.65783 1.66638 1.67552 1.67694 1.68121 1.68307 1.69166 1.69675 1.70469 1.71715 1.71946 1.72353 1.72634 1.73787 1.74180 1.75196 1.75599 1.76642 1.77141 1.78210 1.78372 1.79739 1.80812 1.82415 1.82839 1.83129 1.85220 1.86335 1.87261 1.87409 1.87602 1.88644 1.89376 1.90098 1.90831 1.91523 1.92408 1.92906 1.94001 1.94608 1.95103 1.96284 1.96403 1.96980 1.97188 1.99076 2.00120 2.00503 2.00769 2.01291 2.02043 2.02667 2.03404 2.04102 2.04752 2.04862 2.06342 2.06914 2.07096 2.08514 2.09118 2.09609 2.09845 2.10723 2.10874 2.11685 2.12068 2.13054 2.13426 2.14197 2.14695 2.15780 2.16765 2.17422 2.18408 2.18748 2.19768 2.20324 2.20634 2.21209 2.21788 2.22465 2.23092 2.23856 2.24060 2.24852 2.25685 2.27152 2.27361 2.28926 2.29269 2.29692 2.31124 2.32036 2.32470 2.32719 2.33348 2.34321 2.35843 2.36281 2.37015 2.38506 2.39402 2.41210 2.41396 2.41524 2.41846 2.42772 2.42840 2.43547 2.43907 2.45278 2.47041 2.48192 2.49570 2.50635 2.51732 2.52987 2.53782 2.54268 2.56041 2.56730 2.57672 2.58346 2.59045 2.59752 2.61191 2.62039 2.62897 2.64855 2.65524 2.65903 2.66990 2.68791 2.69199 2.70193 2.71389 2.73819 2.74529 2.75750 2.76483 2.78061 2.78341 2.79187 2.79900 2.80660 2.81193 2.82129 2.82844 2.84157 2.84476 2.85018 2.85796 2.86301 2.86970 2.87796 2.88330 2.88614 2.89390 2.89709 2.90210 2.90721 2.91782 2.91996 2.92574 2.93048 2.93142 2.93966 2.95210 2.95708 2.96004 2.97060 2.97194 2.97735 2.98760 2.99986 3.00856 3.01210 3.02179 3.02473 3.04231 3.04710 3.05948 3.06900 3.07132 3.08082 3.08849 3.10661 3.11202 3.11873 3.12695 3.13916 3.14971 3.15152 3.16141 3.16844 3.17884 3.18564 3.19009 3.20141 3.20658 3.21443 3.22316 3.22595 3.23329 3.23489 3.24586 3.25827 3.26388 3.26696 3.27873 3.28643 3.28775 3.29041 3.29489 3.29988 3.30811 3.31515 3.32305 3.32781 3.33391 3.34336 3.35359 3.36387 3.37909 3.38167 3.38677 3.39166 3.39940 3.40484 3.41020 3.41390 3.41814 3.44276 3.44721 3.45257 3.47162 3.47378 3.48154 3.48722 3.50298 3.51274 3.52508 3.52740 3.54166 3.54608 3.55372 3.56063 3.56876 3.57396 3.58058 3.58975 3.59276 3.60888 3.62193 3.62823 3.63705 3.64166 3.64741 3.66106 3.66728 3.67303 3.67735 3.68453 3.70122 3.70812 3.71526 3.73526 3.75174 3.76890 3.77669 3.79312 3.79851 3.80687 3.82359 3.83944 3.84940 3.86019 3.86720 3.88197 3.88828 3.89508 3.90858 3.91039 3.92873 3.94283 3.96341 3.98215 3.99444 4.00182 4.01636 4.02133 4.03473 4.05872 4.07211 4.08642 4.09920 4.11342 4.12249 4.14757 4.16994 4.17967 4.18816 4.19469 4.20270 4.20460 4.21008 4.21798 4.22244 4.23119 4.25905 4.26616 4.26779 4.27626 4.28249 4.28847 4.29167 4.30753 4.32139 4.33861 4.34358 4.34533 4.35061 4.36650 4.36944 4.38128 4.38505 4.39670 4.40449 4.41130 4.41739 4.42420 4.43273 4.43977 4.45262 4.45358 4.46788 4.47855 4.48724 4.49610 4.51002 4.52054 4.53801 4.54315 4.54534 4.55867 4.58154 4.59193 4.59618 4.61407 4.61721 4.63076 4.63507 4.65066 4.65985 4.67472 4.69328 4.70358 4.72722 4.72933 4.74853 4.76135 4.76790 4.79486 4.81116 4.84160 4.85313 4.85982 4.87137 4.88221 4.90180 4.92611 4.94059 4.94712 4.95619 4.99006 4.99650 5.00729 5.03024 5.06871 5.09866 5.10601 5.11313 5.14168 5.15878 5.16368 5.19222 5.19652 5.20583 5.21037 5.24336 5.25246 5.25942 5.26590 5.27239 5.27854 5.28372 5.30872 5.33519 5.35903 5.36250 5.39871 5.41638 5.43478 5.45080 5.45586 5.50559 5.51698 5.56675 5.58419 5.65386 5.71131 5.76152 5.78039 5.81659 5.83250 5.84213 5.84582 5.85051 5.87725 5.88492 5.93472 5.95684 6.01110 6.05478 6.07587 6.12954 6.17980 6.18952 6.21687 6.39222 6.51780 6.55496 6.59348 6.67991 7.10408 7.11670 7.12948 7.14254 7.14786 7.15366 7.17218 7.18796 7.18932 7.19870 7.20347 7.21686 7.22894 7.27090 7.27248 7.28630 7.29935 7.30683 7.31006 7.31037 7.31813 7.34165 7.34988 7.36808 7.37384 7.38275 7.38439 7.40986 7.42961 7.43258 7.43989 7.44254 7.44970 7.46129 7.48347 7.49566 7.49870 7.55509 7.56592 7.58917 7.59510 7.61481 7.62191 7.63458 7.64417 7.65814 7.68505 7.73831 7.78186 7.79285 7.84664 7.85497 7.86282 7.87376 7.88996 7.89216 7.90496 7.93969 7.94247 7.95448 7.95669 7.96118 7.96359 7.96912 7.97708 8.02026 8.09089 8.11041 8.12173 8.15987 8.24507 8.25306 8.26381 8.28752 8.28913 8.31600 8.39277 8.40701 8.42620 8.43846 8.45573 8.56735 8.59093 8.64832 9.34668 9.37660 10.03515 10.04238 10.15411 10.18669 10.45114 10.48074 10.49671 10.51914 10.53969 10.56585 10.57818 10.66362 10.71181 10.78806 10.82178 10.91147 10.97900 11.09002 11.18213 11.27397 11.35233 11.49475 12.29271 17.53785 17.97639 18.01633 23.95714 24.02775 24.35815 24.43561 24.91644 24.96295 24.96834 24.97371 24.99864 25.03677 25.14927 25.33867 25.36844 25.40273 25.40952 25.77953 25.79175 26.06531 26.10731 26.50150 26.89036 27.06321 27.30200 28.13777 28.18721 28.71656 36.17432 36.21910 36.33025 36.42569 189.60745 216.04932 216.05769 216.19477 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 Cl Cl Cl S N N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.574366 -0.477384 -0.504571 -0.476433 0.149539 -0.489574 -0.846258 -0.892096 0.059015 -0.641621 0.752525 1.525688 -0.570342 -0.304723 0.388006 -1.066016 -0.720521 0.337649 0.321899 -0.080042 1.421289 -0.271905 -0.762303 0.989712 0.432257 0.170805 0.186255 0.168632 0.193778 0.156865 0.149723 0.165204 0.157393 0.248002 0.163272 0.167417 0.167818 0.205414 -0.00000 -2.4635 -4.0111 0.1763 4.7104 -196.2389 -179.5362 -160.9417 9.5943 2.9812 3.1818 -17.3333 -0.6306 17.9639 9.5943 2.9812 3.1818 -47.1779 -4.2366 -9.1284 -34.9748 -74.8371 38.8452 7.9420 -7.6419 -13.9180 -3.6587 -10044.9531 -4761.6058 -1104.1166 149.3363 388.9916 44.7272 -10.4929 24.2244 -4.9542 -2409.4275 -1698.4155 -928.2037 -22.5501 -65.0144 14.2116 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES09 PAULAPLA 2021-07-24T00:00:00.000 0 Single Point imibenconazole_trans CONF1 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2653.8932777 RMSD=4.241e-09 Dipole=-1.0612936,1.5163339,-0.0941154 Quadrupole=-11.969242,-1.3039351,13.2731771,-7.8641561,-2.3760441,2.3797372 PG=C01 [X(C17H13Cl3N4S1)] 0 -0.4970004535 -0.8969622276 1.4222395556 0 -4.7974477169 -2.7961989352 0.6660111597 0 3.8816189333 -3.5484847515 -0.3613084739 0 -1.3089603356 3.2040652962 -0.3000439063 0 2.2902324938 2.1245203466 0.8876656953 0 0.1209085821 1.0455348766 -0.8627311613 0 2.9734033834 2.794801497 -0.0769010219 0 4.3256739259 1.3302454365 0.9846792516 0 0.8813989089 2.384417784 1.1210365358 0 -2.3955981844 2.3225767157 -1.5071312852 0 0.0078116462 2.0390162464 -0.0834026341 0 -3.007853444 1.0547867723 -0.9727352582 0 -3.9000040147 1.0859250187 0.1041341012 0 -2.6892024536 -0.1785519036 -1.5459938465 0 1.0274763186 -0.0060739997 -0.6864920982 0 -4.4560816979 -0.0858442653 0.6092815743 0 -3.2403003872 -1.3616383314 -1.0591740458 0 3.1125331408 1.2567094912 1.5080099809 0 0.8448355689 -1.0036643341 0.2857060273 0 2.0968806516 -0.1574167669 -1.5805701534 0 -4.1117155235 -1.2990511327 0.0207420756 0 1.7062421917 -2.0917168899 0.3894160712 0 2.9766199572 -1.2263091779 -1.4849955248 0 2.7714876798 -2.1836440665 -0.4961120393 0 4.1873131566 2.2827257482 0.020093883 0 0.7607961938 3.4354962817 1.3900017303 0 0.5613397602 1.7826279185 1.9742239863 0 -1.8117409697 2.1378560816 -2.4079254011 0 -3.1590849678 3.0692363734 -1.7380464131 0 -4.1608242177 2.0332583288 0.5640828993 0 -1.9917680899 -0.2215562104 -2.373616503 0 -5.1430185802 -0.0548627549 1.4458446538 0 -2.9802577539 -2.3142687249 -1.5033807984 0 2.7837309955 0.6069429813 2.3038895972 0 2.2383813803 0.5955964796 -2.3459660561 0 1.5461541233 -2.8429014082 1.1512266686 0 3.8101746145 -1.3112215952 -2.1703153663 0 4.9948035325 2.6034999313 -0.6201817121