Gaussian 16 GINC-CIBELES2-323 PAULAPLA Optimization imibenconazole_cis CONF16 octanol EM64L-G16RevC.01 22-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:-1.6186,-.6272,3.2826;4.4464,1.7509,-3.6804;-4.1578,3.4423,.8746;1.7225,-2.6505,.9233;-1.9407,-1.9979,-.309;.253,-.4777,.9186;-1.6561,-1.6022,-1.5509;-3.7699,-1.0851,-1.0228;-.9442,-2.6323,.5043;2.9455,-1.3456,1.2475;.2418,-1.7285,.7775;3.3091,-.5686,.0185;4.005,-1.1818,-1.0203;2.9754,.7754,-.1052;-.842,.3709,.8904;4.3581,-.478,-2.1594;3.3236,1.497,-1.2385;-3.2033,-1.6815,-.0054;-1.7528,.4624,1.9446;-.9829,1.2731,-.1645;4.0097,.8609,-2.2591;-2.7706,1.4019,1.952;-1.9996,2.2085,-.1828;-2.888,2.2673,.8794;-2.7803,-1.0583,-1.9391;-.616,-3.5506,.0156;-1.3992,-2.9222,1.4524;3.8098,-1.883,1.6417;2.5686,-.7023,2.0417;4.2797,-2.2273,-.9463;2.4369,1.2728,.6902;4.9006,-.9684,-2.9563;3.0576,2.5423,-1.3195;-3.6552,-1.9088,.9474;-.2771,1.2299,-.9831;-3.4627,1.448,2.7816;-2.0906,2.8887,-1.0184;-2.8954,-.6267,-2.9209; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2564768/Gau-22459.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2564768/" chk=/home/paulapla/almacen/ADAMA/censo_results/imibenconazole_cis/octanol/CONF1 #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_cis CONF16 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 1.7307 1.7328 1.73 1.8176 1.7504 1.3342 1.4342 1.3366 1.2588 1.3857 1.3078 1.3084 1.3489 1.516 1.0908 1.0909 1.4988 1.0914 1.0893 1.3926 1.3904 1.3848 1.0836 1.3878 1.0816 1.3961 1.3952 1.387 1.0816 1.3846 1.0817 1.0788 1.3852 1.3817 1.0818 1.3832 1.0813 1.386 1.0812 1.0787 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 38 101.8818 120.7187 110.0438 129.2195 126.8138 102.49 102.6832 112.4623 109.1148 108.6963 110.3221 109.1547 106.9239 112.9016 104.1096 108.7363 111.0559 112.0609 107.5489 120.4335 111.2723 128.2846 120.3055 121.0593 118.6316 121.1496 120.0408 118.8096 121.0004 119.9003 119.0993 122.7047 119.4176 117.5597 119.0555 120.2373 120.707 119.1683 120.1271 120.7043 109.9012 123.1243 126.9728 119.4679 118.6736 121.8582 121.4757 118.7145 119.8096 119.4366 119.5695 120.9933 118.853 120.2163 120.9291 119.3546 119.8739 120.7703 119.3005 119.8108 120.8877 114.8808 121.8907 123.2283 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -76.1205 163.3261 48.8978 -0.8194 -179.7805 -178.5869 0.0079 62.1547 -60.5989 -176.8645 -116.1414 121.1051 4.8394 0.1893 179.7476 178.63 -1.8117 -176.9067 1.8599 74.5131 -112.1244 -0.2038 179.9435 -0.2891 -179.8261 0.315 -179.8346 -147.8825 33.2588 -25.8104 155.3308 91.3999 -87.4589 -67.1072 113.5929 49.3933 -129.9066 169.7005 -9.5994 -179.5374 0.4697 -0.2207 179.7864 179.393 -0.5552 0.0816 -179.8666 0.0484 179.8507 -179.9586 -0.1563 0.2261 -179.9422 -179.8253 0.0064 -6.21 173.9922 -179.6888 0.5134 -174.8949 5.2739 -1.1936 178.9752 -179.9901 0.2693 0.2085 -179.532 179.855 -0.4048 0.0244 179.7646 -179.4725 0.0822 0.3269 179.8816 1.0196 -179.3694 -179.1509 0.46 179.829 -0.5247 0.2776 179.9238 179.5102 -0.1343 -0.0972 -179.7417 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2757.4694153050 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= 1.19D-06 NBF= 660 NBsUse= 657 1.00D-06 EigRej= 9.07D-07 NBFU= 657 Berny optimization. local minimum Step number 21 out of a maximum of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00335 0.00471 0.00868 0.01012 0.01599 0.01661 0.01919 0.02095 0.02188 0.02211 0.02233 0.02241 0.02256 0.02261 0.02272 0.02273 0.02275 0.02283 0.02286 0.02296 0.02299 0.02305 0.02313 0.02463 0.02508 0.02634 0.02646 0.03838 0.04858 0.05627 0.06432 0.06735 0.07014 0.07120 0.09102 0.10933 0.11868 0.13799 0.14263 0.15813 0.15980 0.15997 0.16000 0.16003 0.16005 0.16006 0.16019 0.16029 0.18005 0.21913 0.22256 0.22430 0.23000 0.23067 0.23444 0.23823 0.23899 0.24103 0.24648 0.24716 0.24887 0.25012 0.25041 0.25333 0.25654 0.27324 0.28993 0.30047 0.30609 0.32011 0.32238 0.32484 0.33942 0.34680 0.34863 0.34901 0.35269 0.35575 0.35752 0.35790 0.35794 0.35814 0.35846 0.35853 0.36163 0.36283 0.41530 0.42499 0.43206 0.43235 0.43453 0.44448 0.45714 0.47351 0.47524 0.47788 0.48096 0.48288 0.48349 0.48787 0.50669 0.51822 0.53950 0.56195 0.58254 0.61782 0.63863 0.84252 -1.50820043e-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 3.33184 3.34221 3.33357 3.49133 3.34285 2.56710 2.74452 2.54505 2.39677 2.64728 2.49671 2.50074 2.57498 2.88969 2.06152 2.06306 2.84539 2.06375 2.05865 2.64454 2.64081 2.62993 2.05030 2.63398 2.04585 2.65051 2.65013 2.63019 2.04638 2.62620 2.04635 2.03851 2.62935 2.62219 2.04655 2.62384 2.04419 2.63011 2.04544 2.03963 1.78005 2.11201 1.91626 2.25491 2.16357 1.79086 1.79870 1.96013 1.89859 1.88203 1.93389 1.90049 1.88662 1.98279 1.80144 1.87862 1.94314 1.95437 1.89535 2.10873 1.96020 2.21411 2.10357 2.10719 2.07241 2.11372 2.09176 2.07770 2.11193 2.08913 2.08208 2.14317 2.08214 2.05438 2.07265 2.10614 2.10440 2.07432 2.10411 2.10473 1.91892 2.14347 2.22070 2.09113 2.06529 2.12677 2.11886 2.06618 2.09787 2.08054 2.08135 2.12130 2.06839 2.10073 2.11405 2.07796 2.10009 2.10513 2.07673 2.08716 2.11929 2.00003 2.12746 2.15569 -1.29595 2.88075 0.87830 -0.03992 3.11850 -3.13643 -0.00001 1.06370 -1.08350 -3.12556 -2.07161 2.06438 0.02232 0.00148 -3.12679 3.13735 0.00908 -3.13148 -0.00935 1.38744 -1.84597 -0.00147 3.14023 -0.00221 3.12533 0.00234 -3.13935 -2.32073 0.83892 -0.19351 2.96614 1.87929 -1.24424 -1.20601 1.94029 0.81872 -2.31817 2.94433 -0.19256 3.13970 0.00352 -0.00650 3.14051 3.14035 -0.01056 0.00338 3.13565 0.00162 -3.14100 3.13784 -0.00477 0.00451 3.13897 -3.12779 0.00667 -0.06006 3.08226 -3.11121 0.03112 -3.09670 0.06991 -0.04228 3.12433 -3.13609 0.00661 0.00652 -3.13397 3.13307 -0.00963 -0.00140 3.13909 3.14006 -0.00781 -0.00225 3.13306 0.02440 -3.11294 3.14053 0.00319 3.12761 -0.01698 -0.00765 3.13094 -3.13847 0.00614 -0.00114 -3.13971 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -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 -0.00001 -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 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00002 0.00000 0.00000 0.00001 -0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -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 0.00005 0.00007 -0.00000 -0.00003 0.00007 0.00008 0.00008 0.00011 0.00011 0.00011 0.00003 0.00001 -0.00000 -0.00003 0.00002 -0.00000 -0.00003 -0.00003 0.00002 0.00001 -0.00002 0.00001 -0.00000 0.00001 -0.00011 -0.00009 -0.00012 -0.00010 -0.00013 -0.00011 -0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00002 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00001 -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 -0.00001 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 -0.00000 0.00003 0.00002 0.00002 -0.00004 0.00000 -0.00001 -0.00002 -0.00002 -0.00003 -0.00002 -0.00000 -0.00001 -0.00001 0.00003 0.00001 0.00002 -0.00000 0.00002 -0.00004 0.00005 0.00006 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00001 -0.00005 0.00000 -0.00004 0.00001 -0.00003 0.00002 0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00002 -0.00003 -0.00001 -0.00001 0.00002 0.00002 0.00001 0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00002 -0.00002 0.00000 -0.00002 -0.00001 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00000 -0.00002 0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00001 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 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 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 0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 0.00007 -0.00001 -0.00005 0.00005 0.00005 0.00006 0.00010 0.00010 0.00011 0.00006 0.00001 0.00002 -0.00003 0.00004 -0.00004 0.00002 0.00003 0.00003 0.00001 -0.00004 0.00001 0.00000 0.00002 -0.00016 -0.00009 -0.00016 -0.00008 -0.00017 -0.00010 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 0.00000 -0.00004 -0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00003 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00001 -0.00001 3.33184 3.34221 3.33358 3.49134 3.34286 2.56711 2.74452 2.54505 2.39677 2.64728 2.49670 2.50073 2.57498 2.88969 2.06152 2.06306 2.84539 2.06375 2.05865 2.64455 2.64081 2.62993 2.05030 2.63399 2.04585 2.65051 2.65013 2.63019 2.04638 2.62619 2.04635 2.03851 2.62935 2.62219 2.04655 2.62384 2.04419 2.63011 2.04544 2.03963 1.78005 2.11201 1.91625 2.25491 2.16357 1.79086 1.79870 1.96014 1.89859 1.88204 1.93389 1.90049 1.88661 1.98279 1.80144 1.87862 1.94314 1.95437 1.89535 2.10872 1.96020 2.21412 2.10357 2.10720 2.07241 2.11372 2.09176 2.07770 2.11193 2.08913 2.08208 2.14316 2.08215 2.05438 2.07264 2.10614 2.10440 2.07432 2.10411 2.10473 1.91893 2.14347 2.22070 2.09113 2.06529 2.12677 2.11886 2.06618 2.09787 2.08054 2.08135 2.12130 2.06839 2.10073 2.11405 2.07796 2.10009 2.10513 2.07673 2.08716 2.11929 2.00003 2.12746 2.15569 -1.29594 2.88076 0.87831 -0.03992 3.11858 -3.13644 -0.00007 1.06376 -1.08345 -3.12550 -2.07150 2.06448 0.02242 0.00154 -3.12677 3.13737 0.00905 -3.13144 -0.00939 1.38746 -1.84594 -0.00144 3.14024 -0.00225 3.12533 0.00235 -3.13933 -2.32089 0.83884 -0.19367 2.96606 1.87912 -1.24434 -1.20601 1.94028 0.81873 -2.31817 2.94433 -0.19256 3.13970 0.00351 -0.00650 3.14049 3.14037 -0.01055 0.00339 3.13566 0.00161 -3.14100 3.13785 -0.00476 0.00451 3.13897 -3.12780 0.00667 -0.06008 3.08227 -3.11124 0.03111 -3.09670 0.06990 -0.04227 3.12433 -3.13609 0.00661 0.00652 -3.13396 3.13306 -0.00963 -0.00140 3.13909 3.14009 -0.00780 -0.00225 3.13305 0.02440 -3.11294 3.14053 0.00319 3.12760 -0.01698 -0.00765 3.13096 -3.13846 0.00614 -0.00113 -3.13972 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.000777 0.000137 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.532248e-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 1.7631 1.7686 1.7641 1.8475 1.769 1.3585 1.4523 1.3468 1.2683 1.4009 1.3212 1.3233 1.3626 1.5292 1.0909 1.0917 1.5057 1.0921 1.0894 1.3994 1.3975 1.3917 1.085 1.3938 1.0826 1.4026 1.4024 1.3918 1.0829 1.3897 1.0829 1.0787 1.3914 1.3876 1.083 1.3885 1.0817 1.3918 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 38 101.9892 121.009 109.7935 129.1968 123.9636 102.6087 103.0579 112.3074 108.7811 107.8324 110.804 108.8903 108.0952 113.6056 103.2147 107.637 111.3336 111.977 108.5956 120.8212 112.3114 126.8593 120.5259 120.7333 118.7403 121.1071 119.8488 119.0434 121.005 119.6983 119.2946 122.7948 119.298 117.7072 118.7538 120.6732 120.573 118.8498 120.5567 120.5922 109.9462 122.812 127.2367 119.8128 118.3324 121.8547 121.4017 118.3837 120.199 119.2062 119.2523 121.5415 118.5099 120.3631 121.1261 119.0583 120.3262 120.6151 118.9877 119.5857 121.4264 114.5935 121.8943 123.5122 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -74.2523 165.0549 50.323 -2.2873 178.677 -179.7042 -0.0008 60.9456 -62.08 -179.0815 -118.6942 118.2802 1.2787 0.0851 -179.1518 179.757 0.5201 -179.4206 -0.5356 79.4947 -105.7665 -0.084 179.9216 -0.1265 179.0679 0.1342 -179.8715 -132.9682 48.0668 -11.0875 169.9476 107.6753 -71.2896 -69.0992 111.1702 46.9093 -132.8213 168.6977 -11.0329 179.8918 0.2018 -0.3723 179.9377 179.9291 -0.6052 0.1937 179.6594 0.0926 -179.9659 179.785 -0.2734 0.2584 179.85 -179.2094 0.3822 -3.4412 176.6007 -178.259 1.7829 -177.4277 4.0054 -2.4224 179.0107 -179.6846 0.3785 0.3738 -179.5632 179.5114 -0.5517 -0.08 179.8569 179.9123 -0.4475 -0.1291 179.5112 1.3981 -178.3584 179.9394 0.1828 179.1988 -0.9729 -0.4385 179.3897 -179.8209 0.3518 -0.0651 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0520359141 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:-1.6186,-.6272,3.2825;4.4464,1.7509,-3.6804;-4.1578,3.4423,.8745;1.7225,-2.6505,.9233;-1.9407,-1.9979,-.309;.253,-.4777,.9186;-1.6561,-1.6022,-1.5509;-3.7699,-1.0851,-1.0228;-.9442,-2.6323,.5043;2.9455,-1.3456,1.2475;.2418,-1.7285,.7775;3.3091,-.5686,.0185;4.005,-1.1818,-1.0203;2.9754,.7755,-.1052;-.8421,.3709,.8904;4.3581,-.478,-2.1594;3.3236,1.497,-1.2385;-3.2033,-1.6815,-.0054;-1.7528,.4624,1.9446;-.9829,1.2731,-.1644;4.0097,.8609,-2.2592;-2.7707,1.4019,1.952;-1.9996,2.2085,-.1828;-2.888,2.2673,.8794;-2.7803,-1.0583,-1.9391;-.616,-3.5506,.0156;-1.3992,-2.9222,1.4524;3.8098,-1.883,1.6417;2.5686,-.7023,2.0417;4.2797,-2.2273,-.9463;2.4369,1.2728,.6902;4.9006,-.9684,-2.9563;3.0576,2.5424,-1.3195;-3.6552,-1.9088,.9474;-.2771,1.2299,-.9831;-3.4627,1.448,2.7816;-2.0906,2.8887,-1.0184;-2.8954,-.6267,-2.9209; 0.000000 9.535271 0.000000 5.367213 9.881322 0.000000 4.563237 6.927105 8.467769 0.000000 3.857667 8.137199 5.992657 3.919627 0.000000 3.018906 6.610663 5.901188 2.623067 2.937717 0.000000 4.930967 7.281319 6.130951 4.316880 1.334157 3.317754 0.000000 4.834678 9.089154 4.924226 6.033616 2.165353 4.507990 2.239314 0.000000 3.492009 8.110594 6.882259 2.699490 1.434193 2.499460 2.406604 3.565187 0.000000 5.048606 6.010397 8.574399 1.817574 5.169430 2.847955 5.391811 7.093592 4.163858 0.000000 3.308949 7.046806 6.789971 1.750361 2.452840 1.258794 3.006609 4.444016 1.515956 2.770812 0.000000 5.910963 4.511662 8.519090 2.769510 5.450738 3.187146 5.308921 7.173822 4.752420 1.498796 3.365982 0.000000 7.102576 3.983864 9.570979 3.338276 6.043401 4.281578 5.701367 7.775465 5.377958 2.508463 4.206235 1.392644 0.000000 5.877835 3.987087 7.678170 3.790050 5.648031 3.166953 5.403080 7.057064 5.229446 2.515891 3.810692 1.390356 2.393362 0.000000 2.705843 7.124875 4.519735 3.963216 2.873440 1.385697 3.242813 3.788507 3.029665 4.173670 2.365407 4.344530 5.436474 3.965801 0.000000 8.084429 2.699822 9.853652 4.600942 6.738574 5.130826 6.148489 8.229479 6.312697 3.788854 5.208939 2.419112 1.384755 2.775396 6.087982 0.000000 7.026889 2.699622 8.013786 4.943506 6.386774 4.240359 5.873660 7.551935 6.188895 3.795193 4.895477 2.418027 2.772673 1.387843 4.811747 2.412277 0.000000 3.799184 9.154456 5.285761 5.105397 1.336554 3.774810 2.188303 1.308378 2.503466 6.284143 3.533283 6.606865 7.296479 6.649993 3.254311 7.953758 7.363687 0.000000 1.730714 8.469323 3.976083 4.776051 3.341645 2.441235 4.060809 3.907558 3.507890 5.082153 3.184387 5.513159 6.681696 5.162827 1.396064 7.420875 6.080429 3.240823 0.000000 3.987104 6.485935 3.983076 4.888479 3.411377 2.401212 3.262327 3.750370 3.962443 4.927859 3.375961 4.674056 5.624762 3.989878 1.395173 5.964282 4.444081 3.699357 2.387016 0.000000 8.037569 1.732823 9.120990 5.261981 6.883501 5.099231 6.218457 8.114035 6.661809 4.277583 5.488468 2.778839 2.388947 2.390919 5.805112 1.387048 1.384642 7.973095 7.143948 5.429926 0.000000 2.686066 9.161367 2.692263 6.137503 4.166442 3.707231 4.747327 4.004146 4.659047 6.381182 4.500432 6.677160 7.837019 6.135243 2.430919 8.441358 6.879531 3.677808 1.385241 2.773406 7.999973 0.000000 4.493888 7.348015 2.701502 6.219934 4.208671 3.674659 4.063383 3.832411 5.001940 6.255531 4.631030 5.994601 6.946248 5.177839 2.422490 7.179463 5.473334 4.075861 2.763256 1.381652 6.499181 2.408806 0.000000 3.970486 8.651690 1.730039 6.741206 4.527824 4.171671 4.732533 3.954057 5.284436 6.871586 5.076699 6.869337 7.938408 6.129803 2.789697 8.323295 6.607811 4.058995 2.383525 2.389021 7.707615 1.383153 1.385994 0.000000 5.366682 7.946606 5.483577 5.568116 2.060373 4.207686 1.307839 1.348923 3.437888 6.559133 4.118589 6.415089 6.848313 6.312957 3.715602 7.165314 6.654196 2.075199 4.295497 3.437370 7.063276 4.603612 3.790253 4.360612 0.000000 4.497139 8.209404 7.885635 2.665099 2.066690 3.318638 2.707819 4.135732 1.090762 4.366239 2.153237 4.929429 5.295095 5.623829 4.024273 6.238052 6.524722 3.191861 4.595334 4.841021 6.784769 5.737547 5.926320 6.305253 3.836286 0.000000 2.943594 9.074915 6.960655 3.177929 2.061541 2.998431 3.290623 3.888657 1.090879 4.626494 2.138546 5.455647 6.192630 5.935986 3.386876 7.222588 7.005382 2.630422 3.438407 4.515321 7.572560 4.563813 5.418343 5.429153 4.108992 1.752865 0.000000 5.808368 6.475673 9.614079 2.337078 6.073426 3.892099 6.336200 8.073930 4.945266 1.091416 3.674391 2.147789 2.759707 3.288675 5.223446 4.089374 4.467215 7.206749 6.044396 6.016094 4.773375 7.361349 7.336115 7.916263 7.545331 5.001286 5.315075 0.000000 4.367823 6.502764 7.986524 2.400418 5.247613 2.583325 5.618194 7.050817 4.292775 1.089279 2.839873 2.158543 3.415960 2.637896 3.756281 4.571854 4.020741 6.201935 4.476596 4.624112 4.797644 5.739623 5.855732 6.320144 6.677126 4.728548 4.584619 1.759159 0.000000 7.431926 4.829986 10.327235 3.195854 6.257154 4.770001 5.999140 8.130593 5.436650 2.714854 4.418699 2.150448 1.083557 3.380130 6.029648 2.130209 3.856164 7.561628 7.209862 6.368628 3.366478 8.442675 7.725875 8.655115 7.224680 5.161829 6.203782 2.652743 3.765838 0.000000 5.174696 4.834058 6.944880 3.994588 5.555069 2.808141 5.480915 6.857008 5.168757 2.724919 3.719385 2.145309 3.377775 1.081636 3.406622 3.856997 2.134509 6.404978 4.447875 3.525001 3.367767 5.359811 4.617411 5.420332 6.290189 5.748089 5.735409 3.570591 2.396851 4.280718 0.000000 9.029938 2.850434 10.778902 5.289677 7.407520 6.070857 6.735486 8.884232 6.993267 4.651556 6.018611 3.397423 2.143784 3.856964 7.040531 1.081578 3.393541 8.653857 8.386470 6.887285 2.150781 9.410512 8.086902 9.265260 7.748494 6.777424 7.933594 4.813300 5.521679 2.451632 4.938568 0.000000 7.286415 2.851092 7.595131 5.811894 6.827704 4.689912 6.280872 7.736998 6.790988 4.660306 5.528704 3.395804 3.854370 2.145504 4.980579 3.394023 1.081702 7.665941 6.174142 4.389867 2.148688 6.780246 5.194127 6.345186 6.886915 7.238950 7.576819 5.377570 4.697304 4.937864 2.456816 4.289647 0.000000 3.353059 10.022203 5.375119 5.428674 2.127423 4.162080 3.214346 2.138548 2.840664 6.631458 3.904865 7.152640 7.942175 7.230287 3.621306 8.712725 8.067264 1.078773 3.199350 4.301333 8.758037 3.571007 4.579310 4.246467 3.133801 3.577769 2.524152 7.497253 6.433357 8.163938 6.877641 9.451171 8.367356 0.000000 4.841914 5.464247 4.837951 4.763396 3.693263 2.610205 3.200697 4.190501 4.192094 4.689767 3.481552 4.135044 4.914617 3.399358 2.137062 5.077938 3.619628 4.242008 3.367176 1.081789 4.487893 3.855139 2.136651 3.370771 3.523583 4.895451 4.942720 5.769081 4.580450 5.719949 3.188668 5.961078 3.599442 4.998924 0.000000 2.820989 10.217706 2.845571 6.865654 4.872567 4.580998 5.598023 4.580880 5.308265 7.156960 5.275378 7.586688 8.782682 7.087607 3.406497 9.449183 7.887752 4.198651 2.143785 3.854703 9.032719 1.081318 3.392113 2.149371 5.388134 6.382786 5.012300 8.079841 6.445717 9.346080 6.261767 10.426242 7.780129 3.830018 4.936421 0.000000 5.575122 7.149372 2.857080 6.999457 4.940020 4.536175 4.543136 4.314008 5.840703 6.958877 5.475765 6.494992 7.329721 5.564514 3.397270 7.363591 5.594575 4.811508 3.844476 2.136875 6.547198 3.390541 1.081237 2.150209 4.111172 6.686408 6.352068 8.041140 6.630788 8.170650 5.101861 8.216440 5.168651 5.415462 2.458000 4.289239 0.000000 6.333517 7.754433 5.705784 6.340261 3.100638 4.967547 2.089138 2.139563 4.422878 7.211726 4.973424 6.865842 7.178815 6.660312 4.442714 7.294839 6.783562 3.115708 5.115146 3.855509 7.094440 5.279761 4.042020 4.776750 1.078656 4.729552 5.160799 8.207045 7.381607 7.612036 6.714273 7.803558 6.931464 4.145488 3.749307 6.094637 4.077353 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:2.6744,-1.8209,-1.8034;-5.3267,2.7639,.6223;4.4559,3.1254,-.7233;-1.45,-2.9192,-.1889;1.538,-1.4259,1.8618;.0798,-.8322,-.6184;.8468,-.5535,2.5975;3.0398,-.1134,2.7049;.8659,-2.4505,1.1167;-2.3599,-2.0214,-1.481;-.0603,-1.8842,.0585;-3.0895,-.8227,-.9547;-4.1658,-.9808,-.0852;-2.7205,.464,-1.3309;1.1501,.0469,-.5748;-4.8583,.114,.4041;-3.4049,1.5725,-.8526;2.8441,-1.1511,1.9324;2.39,-.2454,-1.146;.9618,1.331,-.0629;-4.4673,1.3869,.0158;3.4091,.6913,-1.2001;1.97,2.2753,-.0946;3.1896,1.9481,-.6659;1.7871,.2156,3.0819;.3093,-3.0867,1.806;1.6147,-3.0818,.6362;-3.0568,-2.7613,-1.8786;-1.6669,-1.7604,-2.2799;-4.4751,-1.9734,.2202;-1.889,.6104,-2.007;-5.6936,-.0261,1.0768;-3.1063,2.5672,-1.1553;3.5966,-1.7289,1.419;.0024,1.5829,.3688;4.36,.4357,-1.6471;1.799,3.2597,.3187;1.5649,1.0453,3.7344; 0.2287075 0.1074133 0.0923461 -101.56574 -101.55992 -101.55779 -88.86870 -14.41265 -14.34566 -14.32616 -14.31449 -10.27055 -10.24461 -10.24440 -10.23988 -10.23982 -10.23672 -10.23222 -10.22359 -10.20951 -10.19579 -10.19166 -10.18899 -10.18665 -10.18475 -10.18410 -10.18202 -10.18102 -9.48123 -9.47516 -9.47309 -7.95609 -7.24558 -7.23956 -7.23739 -7.23615 -7.23564 -7.23001 -7.22968 -7.22802 -7.22762 -5.91973 -5.91541 -5.91072 -1.11024 -0.97846 -0.92799 -0.91318 -0.90327 -0.88689 -0.86392 -0.85750 -0.84024 -0.81567 -0.77747 -0.76323 -0.75866 -0.74055 -0.73288 -0.67663 -0.64746 -0.63398 -0.62816 -0.62537 -0.61742 -0.59320 -0.57231 -0.56180 -0.53216 -0.52108 -0.51027 -0.50271 -0.49276 -0.48963 -0.46859 -0.46255 -0.46162 -0.45264 -0.44712 -0.44481 -0.43650 -0.43280 -0.42882 -0.42236 -0.41794 -0.40453 -0.39812 -0.39012 -0.38178 -0.37647 -0.36631 -0.35370 -0.35348 -0.34334 -0.33570 -0.33376 -0.33088 -0.32271 -0.32083 -0.31103 -0.30202 -0.29929 -0.28583 -0.27179 -0.26293 -0.25603 -0.24726 -0.22826 -0.04369 -0.03365 -0.02930 -0.02246 -0.01885 -0.00888 -0.00305 0.00083 0.00833 0.01243 0.01417 0.01754 0.02034 0.02612 0.02853 0.03147 0.03495 0.03849 0.04239 0.04691 0.04966 0.05274 0.05367 0.05850 0.06112 0.06422 0.06964 0.07135 0.07449 0.07647 0.07729 0.08162 0.08687 0.09399 0.09568 0.09745 0.10104 0.10267 0.10725 0.10777 0.11032 0.11198 0.11866 0.11958 0.12424 0.12734 0.13064 0.13183 0.13601 0.13660 0.13853 0.14234 0.14536 0.14660 0.15162 0.15344 0.15435 0.15971 0.16194 0.16535 0.16831 0.17091 0.17514 0.17614 0.18074 0.18147 0.18416 0.18824 0.18879 0.18935 0.19199 0.19273 0.19813 0.20121 0.20299 0.20575 0.20857 0.20923 0.21468 0.21670 0.21901 0.22064 0.22466 0.22644 0.22752 0.22873 0.23231 0.23485 0.23740 0.23856 0.24232 0.24620 0.24806 0.24969 0.25092 0.25472 0.25632 0.26006 0.26234 0.26731 0.26947 0.27098 0.27323 0.27765 0.27874 0.28394 0.28611 0.28998 0.29472 0.29565 0.29982 0.29991 0.30216 0.30369 0.30789 0.30925 0.31508 0.31776 0.32549 0.32659 0.32856 0.33222 0.33586 0.33776 0.34269 0.34349 0.34901 0.35122 0.36095 0.36410 0.36901 0.37413 0.38229 0.38353 0.39195 0.40131 0.40780 0.41296 0.42382 0.42923 0.43807 0.44283 0.44832 0.45303 0.45849 0.46177 0.46364 0.47396 0.47483 0.48117 0.48323 0.49288 0.49461 0.50219 0.51208 0.51969 0.52491 0.53297 0.53888 0.54591 0.55750 0.56087 0.56417 0.56942 0.58144 0.58398 0.58755 0.59008 0.59353 0.60119 0.60353 0.60742 0.61359 0.61609 0.62522 0.62605 0.63207 0.63997 0.64042 0.65025 0.65105 0.65731 0.66637 0.66725 0.67193 0.67644 0.68253 0.69036 0.69637 0.69958 0.70407 0.71014 0.71306 0.71909 0.72224 0.72437 0.73309 0.73879 0.74061 0.74183 0.75284 0.75501 0.75898 0.76483 0.77458 0.77685 0.78554 0.79151 0.79712 0.81003 0.81854 0.81982 0.83498 0.83936 0.84190 0.84654 0.84793 0.85534 0.86019 0.86358 0.86474 0.86706 0.86861 0.87169 0.87607 0.87667 0.88420 0.88675 0.89408 0.89588 0.90046 0.90634 0.91136 0.92270 0.92625 0.93115 0.94055 0.94613 0.94781 0.95042 0.95815 0.95980 0.97041 0.97347 0.97845 0.98147 0.98745 0.98996 0.99876 1.00709 1.01049 1.01433 1.02168 1.02543 1.02973 1.03344 1.03653 1.04392 1.05556 1.06801 1.08092 1.08433 1.09588 1.09923 1.10839 1.11259 1.11770 1.12898 1.12906 1.13997 1.15074 1.17099 1.17732 1.18752 1.19402 1.20701 1.21446 1.21551 1.23441 1.23844 1.24957 1.26334 1.27475 1.27971 1.30102 1.30996 1.31624 1.32325 1.33029 1.34202 1.35149 1.37713 1.38008 1.40474 1.41981 1.44981 1.45711 1.46823 1.47174 1.48674 1.49211 1.50334 1.52385 1.53401 1.53653 1.54832 1.55329 1.56894 1.57262 1.58456 1.59032 1.59916 1.61204 1.62731 1.62895 1.62940 1.64435 1.64739 1.65667 1.67176 1.67424 1.69536 1.69732 1.69994 1.70367 1.70970 1.71536 1.72492 1.74246 1.75820 1.76480 1.76939 1.77515 1.78216 1.78995 1.80359 1.81495 1.81834 1.83281 1.83530 1.83627 1.84834 1.85945 1.87608 1.88279 1.89840 1.90973 1.91573 1.92462 1.93045 1.93983 1.94316 1.94899 1.95982 1.97120 1.98041 1.98254 1.98330 1.99354 2.00931 2.01835 2.02926 2.03562 2.06071 2.06428 2.06957 2.08626 2.09084 2.09568 2.11102 2.11734 2.13637 2.15153 2.16911 2.17777 2.19976 2.20425 2.22365 2.23701 2.25702 2.26499 2.28043 2.28194 2.29561 2.30632 2.31689 2.32574 2.33635 2.34116 2.36448 2.37248 2.38244 2.40182 2.40858 2.41292 2.43114 2.45020 2.45689 2.46551 2.48129 2.49452 2.50318 2.50973 2.54057 2.54664 2.55454 2.56016 2.57096 2.58353 2.60485 2.61728 2.62576 2.62966 2.63972 2.64370 2.66100 2.68145 2.68476 2.69516 2.70068 2.71580 2.72646 2.73457 2.75218 2.76087 2.76556 2.77068 2.78123 2.78555 2.78828 2.79079 2.81131 2.82525 2.83190 2.83946 2.84305 2.85355 2.86523 2.87291 2.88761 2.89211 2.89813 2.90039 2.91898 2.92529 2.93681 2.94748 2.95290 2.95979 2.96996 2.98299 3.00143 3.01374 3.02256 3.07268 3.08748 3.10830 3.12018 3.13038 3.15716 3.17858 3.19082 3.19311 3.20761 3.22871 3.24151 3.26345 3.31043 3.32119 3.34882 3.36592 3.38494 3.45544 3.47020 3.52560 3.56309 3.57686 3.57988 3.60924 3.62523 3.67995 3.69248 3.72256 3.75906 3.79333 3.80815 3.82535 3.83270 3.84633 3.91835 3.97008 3.97239 3.99376 4.02262 4.08000 4.09542 4.11340 4.15189 4.16061 4.16535 4.23559 4.29500 4.44593 4.48949 4.67287 4.84014 4.84160 4.85240 5.09364 5.15826 5.48231 8.01211 9.79156 9.79330 9.85496 17.36645 17.53584 17.56907 23.55533 23.56823 23.86446 23.88074 23.91343 23.92227 23.93404 23.96298 23.98118 23.98536 24.01494 24.05438 24.07046 24.09388 24.11887 24.18226 24.20000 25.84585 25.86531 25.99787 26.12475 26.14273 26.32010 26.63886 26.69450 26.85718 35.51374 35.57577 35.70560 35.71438 189.19559 215.78484 215.78679 215.86115 1-A. -1.3839 -5.1580 -1.8219 5.6426 -188.5662 -163.7076 -179.4076 -0.3429 -1.4704 -1.1018 -11.3390 13.5195 -2.1805 -0.3429 -1.4704 -1.1018 -6.6265 -31.8947 -19.2842 9.7257 -116.0457 -28.6480 -25.1596 -0.0865 17.4953 -7.7967 -10414.5423 -3765.2739 -2074.3917 135.8254 -287.6221 -60.9242 3.9146 -87.0383 64.0806 -2378.6135 -2140.3816 -937.0933 -17.7597 77.9909 3.5768 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:-1.454,-.4401,3.5851;4.2544,1.8261,-3.7308;-4.2906,3.3655,.9575;1.6789,-2.7012,.9488;-1.8847,-1.9452,-.3868;.2871,-.4461,1.0696;-1.4283,-1.781,-1.6557;-3.5523,-1.036,-1.4701;-1.0409,-2.5264,.6425;3.0011,-1.4389,1.2165;.2213,-1.7003,.8931;3.3147,-.6246,-.0106;3.9465,-1.2131,-1.1119;2.9863,.7324,-.0703;-.8244,.4063,1.0509;4.24,-.4725,-2.253;3.2753,1.4919,-1.2028;-3.1507,-1.4948,-.2956;-1.6923,.547,2.1438;-1.0318,1.2395,-.0579;3.8947,.8755,-2.2834;-2.7503,1.4505,2.1297;-2.0882,2.1382,-.0994;-2.9403,2.231,.9972;-2.4636,-1.2318,-2.2658;-.7851,-3.5464,.3524;-1.6225,-2.572,1.5653;3.8599,-2.0386,1.5255;2.6952,-.8129,2.054;4.2104,-2.2652,-1.0845;2.4922,1.2022,.7707;4.7286,-.9352,-3.1014;3.0154,2.5424,-1.2422;-3.7126,-1.5127,.625;-.3581,1.1515,-.9012;-3.4098,1.5336,2.9832;-2.2475,2.7544,-.9749;-2.4339,-.9652,-3.3112; 0.000000 9.552180 0.000000 5.425266 9.867433 0.000000 4.677261 7.002057 8.511080 0.000000 4.269297 7.943181 5.983211 3.880027 0.000000 3.059332 6.629142 5.957846 2.652719 3.014201 0.000000 5.409682 7.043468 6.442613 4.157540 1.358453 3.485950 0.000000 5.505707 8.616691 5.080454 5.999101 2.186551 4.641018 2.258493 0.000000 3.630716 8.130803 6.736020 2.742520 1.452337 2.504742 2.446932 3.604370 0.000000 5.143524 6.058636 8.736039 1.847533 5.167085 2.893642 5.290272 7.094220 4.224940 0.000000 3.411971 7.076876 6.784084 1.768960 2.476604 1.268318 3.037155 4.501804 1.529158 2.810764 0.000000 5.975205 4.552930 8.642784 2.812202 5.377669 3.219406 5.151669 7.032416 4.797306 1.505714 3.397457 0.000000 7.198920 4.023746 9.648596 3.406331 5.921575 4.328748 5.432047 7.509468 5.447619 2.523121 4.258454 1.399433 0.000000 5.869663 4.025382 7.806559 3.812807 5.567488 3.158104 5.321630 6.916668 5.229352 2.524025 3.806780 1.397456 2.406658 0.000000 2.744966 7.118678 4.558471 3.991639 2.953096 1.400880 3.531938 3.984564 2.968872 4.250563 2.357187 4.395663 5.482902 3.985644 0.000000 8.155067 2.732682 9.889717 4.666694 6.569876 5.163785 5.847930 7.851743 6.363139 3.808693 5.249283 2.430563 1.391698 2.790606 6.110322 0.000000 7.001571 2.731570 8.088171 4.975897 6.253380 4.224680 5.748073 7.285406 6.179031 3.810200 4.889726 2.429485 2.788537 1.393845 4.802615 2.427393 0.000000 4.364757 8.812752 5.147070 5.131126 1.346780 3.844759 2.213207 1.323332 2.528913 6.335194 3.581293 6.529887 7.149538 6.532546 3.292223 7.713498 7.143949 0.000000 1.763133 8.456363 4.012780 4.831442 3.556926 2.461337 4.463733 4.361777 3.481899 5.179944 3.205675 5.575262 6.744868 5.179362 1.402589 7.453998 6.063712 3.499470 0.000000 4.033700 6.463630 4.021219 4.887762 3.313358 2.419070 3.440033 3.677683 3.830502 5.006263 3.334280 4.729591 5.648894 4.050001 1.402389 5.961603 4.463749 3.467419 2.400636 0.000000 8.048498 1.768619 9.148834 5.305654 6.704855 5.099334 5.982081 7.731298 6.670345 4.290039 5.497160 2.784328 2.395336 2.396550 5.797232 1.391838 1.389723 7.694606 7.135955 5.418073 0.000000 2.715351 9.140730 2.722820 6.184525 4.314286 3.734570 5.149716 4.447956 4.577082 6.500909 4.504166 6.758034 7.902549 6.185832 2.441959 8.471691 6.885818 3.836341 1.391393 2.789860 7.997619 0.000000 4.541543 7.315314 2.733743 6.221698 4.098613 3.699645 4.268241 3.754738 4.837976 6.358397 4.588420 6.068983 6.976740 5.265755 2.433099 7.176321 5.513811 3.790319 2.778584 1.387605 6.493032 2.424904 0.000000 4.005166 8.618681 1.764050 6.757611 4.524464 4.193838 5.041847 4.139508 5.134840 6.986914 5.045998 6.949440 7.983629 6.205632 2.794516 8.332361 6.634677 3.949399 2.389160 2.395530 7.701704 1.388476 1.391796 0.000000 5.989870 7.525196 5.904388 5.445441 2.091539 4.394103 1.321200 1.362621 3.486836 6.483257 4.172138 6.232409 6.513170 6.195134 4.046026 6.746429 6.440698 2.103037 4.816902 3.610014 6.698407 5.157224 4.023812 4.781757 0.000000 4.532863 8.422213 7.773628 2.672337 2.078353 3.358023 2.750128 4.157078 1.090909 4.418611 2.171032 5.047486 5.475103 5.719345 4.014163 6.441170 6.655060 3.197658 4.559373 4.809864 6.957131 5.656002 5.849604 6.199984 3.876839 0.000000 2.941585 9.051489 6.537731 3.360875 2.066942 2.900325 3.322372 3.911126 1.091725 4.773192 2.147361 5.536341 6.326710 5.902123 3.125943 7.304458 6.940086 2.637912 3.172915 4.184641 7.558871 4.215579 5.017393 5.012819 4.144932 1.766853 0.000000 5.919038 6.536083 9.795815 2.351280 6.055305 3.938154 6.176737 8.057299 5.003558 1.092089 3.708627 2.157840 2.764882 3.314873 5.305309 4.107807 4.499975 7.263670 6.155886 6.097737 4.795944 7.498973 7.447623 8.046864 7.416980 5.022547 5.508437 0.000000 4.438393 6.546722 8.213598 2.412422 5.311848 2.627302 5.630532 7.176406 4.345908 1.089390 2.873232 2.163715 3.427620 2.642991 3.857577 4.588260 4.031766 6.337233 4.594335 4.750094 4.806509 5.897708 6.018973 6.491655 6.741615 4.741340 4.687837 1.771495 0.000000 7.564456 4.872723 10.399058 3.276166 6.143279 4.831255 5.688251 7.868898 5.534145 2.727563 4.488070 2.155683 1.084970 3.392991 6.086567 2.140107 3.873483 7.443222 7.291878 6.388859 3.376540 8.519908 7.748110 8.699511 6.856083 5.353653 6.413883 2.643093 3.775534 0.000000 5.117696 4.874224 7.121875 3.991188 5.513970 2.769223 5.491593 6.824009 5.138263 2.726388 3.687379 2.150357 3.390101 1.082617 3.422340 3.873190 2.142794 6.344570 4.452526 3.620314 3.376534 5.421521 4.755399 5.533711 6.301155 5.784946 5.639748 3.597688 2.397682 4.291424 0.000000 9.120223 2.871502 10.784942 5.368810 7.219768 6.112488 6.380667 8.440652 7.059419 4.677852 6.071000 3.413024 2.155719 3.873494 7.062387 1.082898 3.406981 8.382633 8.422354 6.868354 2.154793 9.433439 8.057717 9.253904 7.246638 7.010593 8.049408 4.835309 5.543245 2.470914 4.956073 0.000000 7.223092 2.870831 7.674158 5.837943 6.699347 4.660278 6.213614 7.482735 6.760000 4.679311 5.510606 3.411184 3.871411 2.156415 4.956351 3.407433 1.082880 7.430712 6.132567 4.413569 2.153073 6.767935 5.245583 6.370366 6.731364 7.352566 7.453068 5.418378 4.714371 4.956348 2.474130 4.299433 0.000000 3.874763 9.674424 4.923592 5.530375 2.133540 4.163320 3.239088 2.154642 2.857596 6.740151 3.947495 7.111636 7.859303 7.099269 3.493625 8.521045 7.822954 1.078732 3.260438 3.902320 8.487248 3.459894 4.061156 3.840684 3.161588 3.574982 2.524810 7.643993 6.602430 8.140193 6.774371 9.245186 8.074416 0.000000 4.884776 5.453145 4.880686 4.734391 3.490662 2.617675 3.211535 3.913030 4.046699 4.741202 3.418759 4.175718 4.915797 3.471437 2.140917 5.060255 3.661662 3.894657 3.378949 1.082988 4.480221 3.872810 2.147115 3.381896 3.460510 4.881009 4.641799 5.818676 4.681314 5.707705 3.304841 5.921897 3.664841 4.547557 0.000000 2.843068 10.193264 2.869690 6.925729 5.077849 4.609561 6.035859 5.143375 5.251077 7.283992 5.292574 7.670625 8.855996 7.132693 3.418814 9.484704 7.887533 4.470882 2.151219 3.871573 9.029092 1.081738 3.407942 2.156577 6.007790 6.294161 4.696877 8.230086 6.606113 9.436277 6.311776 10.457024 7.755872 3.864267 4.954504 0.000000 5.623913 7.122644 2.877766 6.991446 4.750101 4.565879 4.658729 4.039085 5.653166 7.066449 5.424856 6.579189 7.357045 5.683311 3.412142 7.357541 5.669838 4.396894 3.860968 2.147966 6.555073 3.404645 1.082398 2.154782 4.195480 6.603078 5.934079 8.156362 6.806704 8.180027 5.284126 8.173176 5.273980 4.786891 2.478883 4.302032 0.000000 6.985381 7.259578 6.358014 6.170638 3.132767 5.183150 2.101758 2.155386 4.473214 7.089779 5.026645 6.637528 6.753419 6.539485 4.847669 6.775202 6.563368 3.144554 5.709092 4.172710 6.670539 5.961541 4.479648 5.388453 1.079327 4.775301 5.198116 8.009910 7.424106 7.127101 6.754783 7.165642 6.802911 4.174810 3.820737 6.842217 4.396421 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:2.7044,-1.9959,-1.908;-5.1751,2.945,.2704;4.6366,2.9459,-.7771;-1.4288,-2.9667,.0544;1.3696,-1.1831,2.065;.1176,-.9352,-.6657;.4666,-.452,2.7689;2.5537,.358,3.0668;.9489,-2.3123,1.2543;-2.401,-2.2018,-1.3179;-.0195,-1.9013,.1445;-3.0911,-.9217,-.9273;-4.164,-.9381,-.029;-2.6775,.3032,-1.4577;1.2109,-.0593,-.6614;-4.8091,.2379,.3421;-3.3131,1.4913,-1.1012;2.6065,-.685,2.2541;2.4504,-.3886,-1.2293;1.045,1.243,-.1682;-4.3693,1.4423,-.1994;3.5018,.5215,-1.2758;2.0836,2.1628,-.1919;3.3052,1.789,-.7441;1.225,.4598,3.3512;.497,-3.0626,1.9046;1.8408,-2.7493,.8011;-3.1229,-2.9795,-1.5761;-1.7263,-2.0602,-2.1614;-4.5007,-1.8793,.393;-1.8455,.3345,-2.1498;-5.6383,.2171,1.0383;-2.9851,2.4368,-1.5148;3.4824,-1.0999,1.7806;.0869,1.5139,.2579;4.4504,.2393,-1.7126;1.9442,3.1551,.2175;.8104,1.2181,3.9978; 0.2177163 0.1065250 0.0937098 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= 673 673 673 673 673 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= 1.02D-06 NBF= 660 NBsUse= 658 1.00D-06 EigRej= 5.66D-07 NBFU= 658 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= 672 672 672 672 672 MxSgAt= 38 MxSgA2= 38. 1 -5.44473601e-01 -2.02930103e+00 -7.16777843e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 17 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 0.000466283 -0.008126617 0.012864712 0.003788059 0.008030239 -0.012739743 -0.011328469 0.010237825 -0.000131016 0.003083609 -0.012280343 0.001107158 0.001096750 -0.006012796 0.009789814 0.005697089 0.006527292 0.000554117 0.013391797 -0.000431900 -0.012979541 -0.013481898 0.006598193 -0.003840673 0.001826348 -0.007067053 0.004598035 0.004967587 0.003465167 0.004600497 -0.001571393 -0.004849246 -0.000107430 0.001023024 0.000004457 0.002015532 0.001716472 -0.004232752 -0.000393641 -0.002084389 0.002856819 0.003433523 -0.000431136 0.001489224 -0.001215928 0.002500256 -0.003090688 -0.003177468 -0.001769144 0.004729754 0.000837639 -0.006729415 -0.005173254 0.014912188 -0.001592711 0.004701564 -0.003419806 0.003091766 0.002096667 -0.004246993 -0.002021099 -0.004136086 0.006408302 -0.003341132 0.000346022 0.004065358 0.000803784 0.002710214 -0.004481494 0.005713593 -0.005140165 0.000274718 -0.004210456 0.007090253 -0.016429841 0.000437220 -0.000337673 -0.001357845 -0.000688383 0.000645287 0.001043293 0.000690852 -0.001142073 -0.000293205 -0.001178782 0.000202464 -0.000127556 0.000088819 -0.001053779 0.000372316 -0.000764251 0.000004460 0.000724881 0.000510183 -0.000014622 -0.001148474 -0.000049247 0.001040864 -0.000576253 0.000605668 0.000068008 0.000358422 0.000703376 -0.000744963 -0.000404165 -0.000383489 -0.000079568 0.000384671 -0.000742016 0.000781371 -0.000700679 0.000164875 0.000287432 -0.000573427 0.016429841 0.004976936 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2653.80874114795 -2653.80874451269 -0.000003364747 -2653.80874448381 0.000000028880 -2653.80874455773 -0.000000073913 -2653.80874455883 -0.000000001106 -2653.80874455963 -0.000000000799 -2653.80874455958 0.000000000055 -2653.80874455959 -0.000000000014 -2653.80874455921 0.000000000376 -2653.80874456 9 2.646223488329e+03 -1.171995832972e+04 3.690464220853e+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) PT242418.100S 2021-07-22T20:27:53.000 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 0.150100 0.338923 0.395350 -0.215030 0.357182 0.591881 -0.288369 -0.163973 -0.977699 -0.895365 0.397568 0.806465 -0.843400 0.156293 -0.467149 -0.755628 -0.612857 -0.128656 -0.247571 0.030797 0.812287 -0.604345 -0.940385 0.628344 -0.117192 0.226953 0.271044 0.246022 0.234204 0.161387 0.164824 0.177282 0.173624 0.200540 0.192811 0.190368 0.179261 0.174108 -0.00000 -101.56623 -101.56097 -101.55746 -88.87159 -14.41415 -14.34943 -14.32943 -14.31752 -10.27386 -10.25071 -10.24788 -10.24599 -10.24324 -10.24080 -10.23680 -10.22806 -10.21292 -10.20151 -10.19509 -10.19417 -10.19129 -10.18801 -10.18724 -10.18524 -10.18391 -9.48094 -9.47552 -9.47204 -7.95802 -7.24546 -7.24004 -7.23644 -7.23585 -7.23539 -7.23038 -7.23008 -7.22699 -7.22664 -5.92170 -5.91748 -5.91269 -1.09562 -0.97407 -0.92005 -0.90793 -0.89699 -0.87948 -0.85800 -0.85240 -0.83732 -0.81134 -0.77493 -0.76266 -0.75975 -0.73940 -0.73269 -0.67519 -0.64159 -0.63436 -0.62739 -0.62459 -0.61510 -0.59211 -0.57058 -0.55744 -0.52681 -0.51945 -0.50844 -0.50054 -0.49073 -0.48744 -0.46805 -0.46306 -0.46043 -0.45127 -0.44580 -0.44024 -0.43492 -0.43175 -0.43038 -0.42119 -0.41485 -0.40368 -0.39555 -0.39057 -0.38036 -0.37393 -0.36539 -0.35482 -0.35252 -0.34524 -0.33544 -0.33222 -0.33073 -0.32378 -0.32093 -0.31016 -0.30186 -0.29783 -0.28379 -0.27162 -0.26837 -0.25663 -0.24882 -0.23299 -0.04590 -0.03687 -0.03265 -0.02525 -0.02292 -0.01466 -0.01161 -0.00026 0.00528 0.00869 0.01141 0.01533 0.01781 0.02434 0.02678 0.02945 0.03277 0.03618 0.04081 0.04378 0.04913 0.05132 0.05174 0.05648 0.06114 0.06343 0.06790 0.06923 0.07170 0.07355 0.07829 0.08274 0.08568 0.09005 0.09311 0.09525 0.09867 0.10086 0.10366 0.10510 0.10833 0.11003 0.11632 0.11790 0.12297 0.12479 0.12771 0.12864 0.13352 0.13504 0.13725 0.13828 0.14324 0.14465 0.14621 0.15153 0.15371 0.15777 0.16082 0.16304 0.16707 0.16787 0.17128 0.17263 0.17697 0.18013 0.18137 0.18563 0.18751 0.18772 0.18931 0.19078 0.19603 0.19763 0.20160 0.20334 0.20543 0.20627 0.21425 0.21457 0.21572 0.21669 0.21829 0.22359 0.22769 0.22924 0.23042 0.23268 0.23502 0.23753 0.23994 0.24030 0.24374 0.24716 0.24837 0.24968 0.25327 0.25669 0.26204 0.26244 0.26483 0.26787 0.27032 0.27458 0.27660 0.28251 0.28451 0.28549 0.28896 0.29242 0.29423 0.29835 0.29924 0.30178 0.30592 0.30966 0.31056 0.31247 0.31815 0.32323 0.32347 0.32865 0.32933 0.33477 0.33608 0.34026 0.34424 0.34915 0.35729 0.36016 0.36445 0.37070 0.37336 0.37702 0.37767 0.38746 0.39762 0.40594 0.40969 0.42321 0.42872 0.43440 0.43822 0.44255 0.44820 0.45421 0.45949 0.46067 0.46334 0.47122 0.47374 0.48492 0.48786 0.49035 0.50051 0.50442 0.52137 0.52293 0.52766 0.54514 0.54974 0.55457 0.55651 0.56624 0.56963 0.57830 0.58215 0.58502 0.58721 0.58786 0.59470 0.60484 0.61073 0.61562 0.61714 0.62275 0.63161 0.63252 0.63717 0.64042 0.64833 0.65319 0.65753 0.66456 0.66595 0.66831 0.67410 0.68128 0.69478 0.69535 0.70104 0.70155 0.71202 0.71320 0.71545 0.71984 0.72633 0.72724 0.73168 0.73765 0.74099 0.75261 0.75678 0.76010 0.76191 0.77210 0.77805 0.78105 0.79207 0.80403 0.81081 0.81906 0.82612 0.83359 0.83598 0.83845 0.84504 0.85063 0.85550 0.85966 0.86325 0.86535 0.86717 0.86859 0.86876 0.87530 0.87733 0.88381 0.88713 0.88876 0.89573 0.89716 0.90639 0.90736 0.91731 0.92144 0.93121 0.93558 0.93876 0.94565 0.94795 0.95080 0.95665 0.96234 0.96462 0.96858 0.97491 0.98005 0.98470 0.99219 0.99576 1.00546 1.01358 1.01573 1.01940 1.02294 1.02739 1.03135 1.04421 1.05222 1.06073 1.06661 1.07508 1.07848 1.08758 1.09198 1.10061 1.11425 1.12280 1.12604 1.13218 1.14217 1.15765 1.16419 1.18199 1.19108 1.20095 1.20543 1.21466 1.22832 1.22994 1.24198 1.25234 1.26478 1.27071 1.28647 1.29815 1.31109 1.32411 1.32937 1.33594 1.34818 1.36065 1.36534 1.39460 1.41286 1.43557 1.44550 1.46189 1.47591 1.48611 1.49873 1.50133 1.52039 1.52119 1.52932 1.54566 1.54747 1.56037 1.56864 1.57673 1.58107 1.58355 1.59627 1.61859 1.62272 1.63050 1.63651 1.63763 1.65057 1.65697 1.66273 1.68363 1.69034 1.69052 1.69356 1.69880 1.70540 1.71527 1.73247 1.74754 1.75103 1.76498 1.76934 1.77894 1.78782 1.79097 1.80135 1.81076 1.81701 1.82814 1.83432 1.84554 1.84890 1.86558 1.87646 1.89633 1.90441 1.91290 1.91684 1.92354 1.92828 1.93644 1.93825 1.96125 1.96395 1.96645 1.97213 1.97751 1.97916 1.99868 2.00683 2.01852 2.02561 2.04747 2.05096 2.05552 2.07440 2.08537 2.09375 2.10003 2.10680 2.12309 2.14905 2.16155 2.17788 2.19059 2.20044 2.21805 2.22792 2.24490 2.24980 2.27435 2.28028 2.29006 2.29301 2.30292 2.31684 2.32139 2.32665 2.34966 2.36371 2.37111 2.39487 2.40410 2.40695 2.42018 2.43282 2.44907 2.45989 2.47372 2.48197 2.49125 2.49497 2.53495 2.53789 2.54663 2.55192 2.56176 2.56713 2.58404 2.59439 2.60822 2.62151 2.62290 2.63190 2.64118 2.66358 2.67393 2.67702 2.68274 2.68504 2.72199 2.72768 2.73931 2.75789 2.76322 2.76826 2.77570 2.78281 2.78832 2.79101 2.80949 2.82086 2.82526 2.83358 2.84376 2.85005 2.85772 2.85994 2.86620 2.87600 2.88687 2.89364 2.90387 2.91752 2.92435 2.92882 2.93976 2.94931 2.96209 2.96913 2.97924 2.98696 3.01300 3.05137 3.08034 3.09402 3.09965 3.11756 3.14031 3.15322 3.15814 3.17468 3.18048 3.20130 3.20979 3.23682 3.28973 3.29358 3.32493 3.35456 3.37633 3.43302 3.44627 3.51882 3.53705 3.54775 3.57324 3.58634 3.60728 3.66725 3.67390 3.70822 3.73511 3.78657 3.79616 3.80534 3.81010 3.82713 3.89408 3.95061 3.96203 3.98880 3.99295 4.07272 4.08315 4.10676 4.14649 4.15638 4.15938 4.19851 4.28222 4.45563 4.47324 4.64874 4.81007 4.82670 4.83880 5.06603 5.10435 5.43997 7.99827 9.77929 9.78067 9.83071 17.36337 17.52904 17.55724 23.54788 23.57017 23.83352 23.86775 23.89214 23.89884 23.92312 23.93233 23.95758 23.97157 23.98211 24.02132 24.04758 24.07011 24.09555 24.15591 24.17397 25.84677 25.86614 25.95653 26.12041 26.13034 26.30117 26.62840 26.66661 26.78289 35.49790 35.53656 35.67619 35.69344 189.18095 215.77199 215.77343 215.83377 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 0.200622 0.346217 0.367741 -0.215567 0.400237 0.547320 -0.328184 -0.192270 -0.995916 -0.888588 0.461420 0.756891 -0.733333 0.354492 -0.553631 -0.864934 -1.023216 -0.086286 0.038343 0.061715 1.043665 -0.890913 -1.083949 0.729818 -0.053908 0.223309 0.251649 0.244108 0.235403 0.164268 0.167073 0.180361 0.178580 0.197390 0.200346 0.196375 0.184747 0.178609 -0.00000 -3.18087593e-01 -2.02426546e+00 -6.31389752e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8085 -5.1452 -1.6048 5.4499 -185.0942 -167.8890 -181.6136 -0.0896 -1.6776 -2.6229 -6.8952 10.3099 -3.4147 -0.0896 -1.6776 -2.6229 7.5052 -27.1300 -26.1497 3.3593 -121.7829 -11.4840 -29.9643 -2.8993 13.6465 -19.8480 -10121.5575 -3774.9394 -2413.3153 126.2807 -261.5732 -10.2557 11.6654 -127.1798 44.7528 -2389.6189 -2161.6554 -987.4034 -30.0510 66.3232 -44.6066 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -2653.8087446 8.108E-9 2.379E-6 -5.619667,6.6274085,-1.0077415,-0.8465232,0.3259397,-3.4671103 C01 [X(C17H13Cl3N4S1)] 0.7953707 -1.42368 1.3921222 -0.000003664 -0.000000484 -0.000000684 0.000003644 -0.000000264 0.000003563 -0.000000670 0.000001988 -0.000003156 -0.000002354 -0.000001545 0.000000914 -0.000001189 -0.000004344 -0.000003276 0.000002040 -0.000003472 0.000004875 0.000000981 0.000006422 -0.000002411 -0.000001326 -0.000001805 -0.000004252 -0.000002932 -0.000000689 0.000000714 0.000000966 -0.000001476 0.000003805 -0.000001937 0.000002239 -0.000006130 -0.000000752 -0.000001335 0.000002404 0.000000112 -0.000001438 0.000002547 -0.000000799 -0.000001303 0.000003473 -0.000003142 0.000003153 -0.000004913 0.000002175 -0.000001184 0.000003092 0.000001530 -0.000000485 0.000001869 0.000002014 0.000009258 0.000000246 0.000000461 -0.000002394 -0.000000417 -0.000000777 -0.000000859 -0.000001209 0.000001625 -0.000000181 0.000003797 -0.000001937 0.000001697 -0.000001941 0.000001269 -0.000000040 -0.000001943 0.000000427 0.000000189 -0.000000297 0.000001848 0.000000533 -0.000002943 -0.000001744 -0.000000203 -0.000000731 0.000000068 -0.000001348 -0.000003130 -0.000002373 -0.000000610 0.000002351 -0.000001696 -0.000001775 0.000001965 0.000000661 -0.000000635 0.000002586 0.000000296 -0.000000712 0.000002210 0.000002070 -0.000000585 0.000003298 0.000002018 -0.000000452 0.000003043 -0.000000006 0.000000981 -0.000004078 0.000001224 0.000000140 0.000000093 -0.000002177 0.000000219 -0.000002305 0.000001817 0.000001040 -0.000001048 0.000002225 0.000001758 -0.000001983 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:-1.454,-.4401,3.5851;4.2544,1.8261,-3.7308;-4.2906,3.3655,.9575;1.6789,-2.7012,.9488;-1.8847,-1.9452,-.3868;.2871,-.4461,1.0696;-1.4283,-1.781,-1.6557;-3.5523,-1.036,-1.4701;-1.0409,-2.5264,.6425;3.0011,-1.4389,1.2165;.2213,-1.7003,.8931;3.3147,-.6246,-.0106;3.9465,-1.2131,-1.1119;2.9863,.7324,-.0703;-.8244,.4063,1.0509;4.24,-.4725,-2.253;3.2753,1.4919,-1.2028;-3.1507,-1.4948,-.2956;-1.6923,.547,2.1438;-1.0318,1.2395,-.0579;3.8947,.8755,-2.2834;-2.7503,1.4505,2.1297;-2.0882,2.1382,-.0994;-2.9403,2.231,.9972;-2.4636,-1.2318,-2.2658;-.7851,-3.5464,.3524;-1.6225,-2.572,1.5653;3.8599,-2.0386,1.5255;2.6952,-.8129,2.054;4.2104,-2.2652,-1.0845;2.4922,1.2022,.7707;4.7286,-.9352,-3.1014;3.0154,2.5424,-1.2422;-3.7126,-1.5127,.625;-.3581,1.1515,-.9012;-3.4098,1.5336,2.9832;-2.2475,2.7544,-.9749;-2.4339,-.9652,-3.3112; Gaussian 16 GINC-CIBELES2-323 PAULAPLA Optimization imibenconazole_cis CONF16 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:-1.454,-.4401,3.5851;4.2544,1.8261,-3.7308;-4.2906,3.3655,.9575;1.6789,-2.7012,.9488;-1.8847,-1.9452,-.3868;.2871,-.4461,1.0696;-1.4283,-1.781,-1.6557;-3.5523,-1.036,-1.4701;-1.0409,-2.5264,.6425;3.0011,-1.4389,1.2165;.2213,-1.7003,.8931;3.3147,-.6246,-.0106;3.9465,-1.2131,-1.1119;2.9863,.7324,-.0703;-.8244,.4063,1.0509;4.24,-.4725,-2.253;3.2753,1.4919,-1.2028;-3.1507,-1.4948,-.2956;-1.6923,.547,2.1438;-1.0318,1.2395,-.0579;3.8947,.8755,-2.2834;-2.7503,1.4505,2.1297;-2.0882,2.1382,-.0994;-2.9403,2.231,.9972;-2.4636,-1.2318,-2.2658;-.7851,-3.5464,.3524;-1.6225,-2.572,1.5653;3.8599,-2.0386,1.5255;2.6952,-.8129,2.054;4.2104,-2.2652,-1.0845;2.4922,1.2022,.7707;4.7286,-.9352,-3.1014;3.0154,2.5424,-1.2422;-3.7126,-1.5127,.625;-.3581,1.1515,-.9012;-3.4098,1.5336,2.9832;-2.2475,2.7544,-.9749;-2.4339,-.9652,-3.3112; Optimization imibenconazole_cis CONF16 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_cis/octanol/CONF16/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 1.7631 1.7686 1.7641 1.8475 1.769 1.3585 1.4523 1.3468 1.2683 1.4009 1.3212 1.3233 1.3626 1.5292 1.0909 1.0917 1.5057 1.0921 1.0894 1.3994 1.3975 1.3917 1.085 1.3938 1.0826 1.4026 1.4024 1.3918 1.0829 1.3897 1.0829 1.0787 1.3914 1.3876 1.083 1.3885 1.0817 1.3918 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 38 101.9892 121.009 109.7935 129.1968 123.9636 102.6087 103.0579 112.3074 108.7811 107.8324 110.804 108.8903 108.0952 113.6056 103.2147 107.637 111.3336 111.977 108.5956 120.8212 112.3114 126.8593 120.5259 120.7333 118.7403 121.1071 119.8488 119.0434 121.005 119.6983 119.2946 122.7948 119.298 117.7072 118.7538 120.6732 120.573 118.8498 120.5567 120.5922 109.9462 122.812 127.2367 119.8128 118.3324 121.8547 121.4017 118.3837 120.199 119.2062 119.2523 121.5415 118.5099 120.3631 121.1261 119.0583 120.3262 120.6151 118.9877 119.5857 121.4264 114.5935 121.8943 123.5122 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -74.2523 165.0549 50.323 -2.2873 178.677 -179.7042 -0.0008 60.9456 -62.08 -179.0815 -118.6942 118.2802 1.2787 0.0851 -179.1518 179.757 0.5201 -179.4206 -0.5356 79.4947 -105.7665 -0.084 179.9216 -0.1265 179.0679 0.1342 -179.8715 -132.9682 48.0668 -11.0875 169.9476 107.6753 -71.2896 -69.0992 111.1702 46.9093 -132.8213 168.6977 -11.0329 179.8918 0.2018 -0.3723 179.9377 179.9291 -0.6052 0.1937 179.6594 0.0926 -179.9659 179.785 -0.2734 0.2584 179.85 -179.2094 0.3822 -3.4412 176.6007 -178.259 1.7829 -177.4277 4.0054 -2.4224 179.0107 -179.6846 0.3785 0.3738 -179.5632 179.5114 -0.5517 -0.08 179.8569 179.9123 -0.4475 -0.1291 179.5112 1.3981 -178.3584 179.9394 0.1828 179.1988 -0.9729 -0.4385 179.3897 -179.8209 0.3518 -0.0651 -179.8923 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00327 0.00453 0.00663 0.00841 0.00980 0.01468 0.01611 0.01702 0.01713 0.01745 0.01778 0.01920 0.02044 0.02209 0.02297 0.02388 0.02459 0.02522 0.02566 0.02642 0.02687 0.02722 0.02893 0.02919 0.02926 0.03084 0.03657 0.04100 0.04886 0.05022 0.05663 0.05838 0.07026 0.07303 0.08674 0.09105 0.09128 0.10888 0.11222 0.11236 0.11524 0.11625 0.11680 0.11857 0.12185 0.12552 0.12746 0.13606 0.14259 0.15148 0.15302 0.15510 0.16454 0.17260 0.17834 0.18170 0.18406 0.19140 0.19385 0.19436 0.19981 0.20118 0.20722 0.21199 0.23322 0.23552 0.24763 0.24915 0.25104 0.25286 0.25483 0.27422 0.29304 0.31569 0.32644 0.33390 0.33731 0.33990 0.34526 0.34898 0.35536 0.35848 0.35962 0.36078 0.36152 0.36201 0.36363 0.36903 0.37092 0.37210 0.37399 0.40306 0.41110 0.41808 0.42302 0.44433 0.44707 0.45708 0.46263 0.46321 0.46577 0.48081 0.49901 0.50436 0.50986 0.55684 0.57509 0.81706 Angle between quadratic step and forces= 68.03 degrees. 1 2 0.00015982 0.00000001 0.00000000 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 3.33184 3.34221 3.33357 3.49133 3.34285 2.56710 2.74452 2.54505 2.39677 2.64728 2.49671 2.50074 2.57498 2.88969 2.06152 2.06306 2.84539 2.06375 2.05865 2.64454 2.64081 2.62993 2.05030 2.63398 2.04585 2.65051 2.65013 2.63019 2.04638 2.62620 2.04635 2.03851 2.62935 2.62219 2.04655 2.62384 2.04419 2.63011 2.04544 2.03963 1.78005 2.11201 1.91626 2.25491 2.16357 1.79086 1.79870 1.96013 1.89859 1.88203 1.93389 1.90049 1.88662 1.98279 1.80144 1.87862 1.94314 1.95437 1.89535 2.10873 1.96020 2.21411 2.10357 2.10719 2.07241 2.11372 2.09176 2.07770 2.11193 2.08913 2.08208 2.14317 2.08214 2.05438 2.07265 2.10614 2.10440 2.07432 2.10411 2.10473 1.91892 2.14347 2.22070 2.09113 2.06529 2.12677 2.11886 2.06618 2.09787 2.08054 2.08135 2.12130 2.06839 2.10073 2.11405 2.07796 2.10009 2.10513 2.07673 2.08716 2.11929 2.00003 2.12746 2.15569 -1.29595 2.88075 0.87830 -0.03992 3.11850 -3.13643 -0.00001 1.06370 -1.08350 -3.12556 -2.07161 2.06438 0.02232 0.00148 -3.12679 3.13735 0.00908 -3.13148 -0.00935 1.38744 -1.84597 -0.00147 3.14023 -0.00221 3.12533 0.00234 -3.13935 -2.32073 0.83892 -0.19351 2.96614 1.87929 -1.24424 -1.20601 1.94029 0.81872 -2.31817 2.94433 -0.19256 3.13970 0.00352 -0.00650 3.14051 3.14035 -0.01056 0.00338 3.13565 0.00162 -3.14100 3.13784 -0.00477 0.00451 3.13897 -3.12779 0.00667 -0.06006 3.08226 -3.11121 0.03112 -3.09670 0.06991 -0.04228 3.12433 -3.13609 0.00661 0.00652 -3.13397 3.13307 -0.00963 -0.00140 3.13909 3.14006 -0.00781 -0.00225 3.13306 0.02440 -3.11294 3.14053 0.00319 3.12761 -0.01698 -0.00765 3.13094 -3.13847 0.00614 -0.00114 -3.13971 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -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 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00002 -0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00003 0.00002 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00006 0.00006 0.00006 -0.00004 0.00004 -0.00002 -0.00005 0.00009 0.00007 0.00009 0.00012 0.00011 0.00012 0.00006 0.00001 0.00003 -0.00001 0.00000 -0.00009 0.00014 0.00014 0.00002 0.00001 -0.00004 0.00000 0.00001 0.00002 -0.00018 -0.00009 -0.00017 -0.00008 -0.00019 -0.00010 0.00001 -0.00000 0.00001 -0.00000 0.00002 0.00001 -0.00003 -0.00003 -0.00001 -0.00001 0.00003 0.00003 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00003 -0.00000 -0.00004 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00003 0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00002 -0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00003 0.00002 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00006 0.00006 0.00006 -0.00004 0.00004 -0.00002 -0.00005 0.00009 0.00007 0.00009 0.00012 0.00011 0.00012 0.00006 0.00001 0.00003 -0.00001 0.00000 -0.00009 0.00014 0.00014 0.00002 0.00001 -0.00004 0.00000 0.00001 0.00002 -0.00018 -0.00009 -0.00017 -0.00008 -0.00019 -0.00010 0.00001 -0.00000 0.00001 -0.00000 0.00002 0.00001 -0.00003 -0.00003 -0.00001 -0.00001 0.00003 0.00003 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00003 -0.00000 -0.00004 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00003 0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00001 -0.00001 0.00001 -0.00001 3.33184 3.34221 3.33358 3.49135 3.34286 2.56711 2.74452 2.54505 2.39677 2.64729 2.49670 2.50073 2.57498 2.88969 2.06152 2.06306 2.84539 2.06375 2.05865 2.64455 2.64081 2.62993 2.05030 2.63399 2.04585 2.65051 2.65013 2.63019 2.04638 2.62619 2.04635 2.03850 2.62936 2.62219 2.04655 2.62384 2.04419 2.63012 2.04544 2.03963 1.78004 2.11202 1.91625 2.25490 2.16357 1.79086 1.79870 1.96015 1.89859 1.88204 1.93389 1.90048 1.88660 1.98277 1.80144 1.87862 1.94314 1.95437 1.89535 2.10872 1.96020 2.21412 2.10357 2.10720 2.07241 2.11372 2.09176 2.07770 2.11193 2.08913 2.08208 2.14315 2.08216 2.05439 2.07264 2.10615 2.10439 2.07432 2.10411 2.10473 1.91893 2.14347 2.22070 2.09113 2.06529 2.12676 2.11885 2.06619 2.09787 2.08054 2.08135 2.12130 2.06838 2.10073 2.11405 2.07796 2.10009 2.10513 2.07673 2.08716 2.11929 2.00003 2.12746 2.15569 -1.29588 2.88082 0.87836 -0.03996 3.11855 -3.13645 -0.00006 1.06379 -1.08343 -3.12548 -2.07149 2.06448 0.02243 0.00154 -3.12677 3.13738 0.00906 -3.13148 -0.00944 1.38758 -1.84583 -0.00144 3.14024 -0.00225 3.12533 0.00236 -3.13933 -2.32092 0.83883 -0.19368 2.96606 1.87909 -1.24434 -1.20599 1.94028 0.81873 -2.31817 2.94435 -0.19255 3.13968 0.00349 -0.00651 3.14049 3.14038 -0.01053 0.00339 3.13566 0.00162 -3.14099 3.13784 -0.00476 0.00451 3.13898 -3.12780 0.00667 -0.06009 3.08226 -3.11124 0.03111 -3.09669 0.06991 -0.04227 3.12433 -3.13608 0.00662 0.00652 -3.13396 3.13306 -0.00964 -0.00141 3.13908 3.14009 -0.00780 -0.00225 3.13305 0.02440 -3.11294 3.14053 0.00319 3.12760 -0.01698 -0.00765 3.13096 -3.13846 0.00614 -0.00113 -3.13972 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.000763 0.000160 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.032373e-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 1.7631 1.7686 1.7641 1.8475 1.769 1.3585 1.4523 1.3468 1.2683 1.4009 1.3212 1.3233 1.3626 1.5292 1.0909 1.0917 1.5057 1.0921 1.0894 1.3994 1.3975 1.3917 1.085 1.3938 1.0826 1.4026 1.4024 1.3918 1.0829 1.3897 1.0829 1.0787 1.3914 1.3876 1.083 1.3885 1.0817 1.3918 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 38 101.9892 121.009 109.7935 129.1968 123.9636 102.6087 103.0579 112.3074 108.7811 107.8324 110.804 108.8903 108.0952 113.6056 103.2147 107.637 111.3336 111.977 108.5956 120.8212 112.3114 126.8593 120.5259 120.7333 118.7403 121.1071 119.8488 119.0434 121.005 119.6983 119.2946 122.7948 119.298 117.7072 118.7538 120.6732 120.573 118.8498 120.5567 120.5922 109.9462 122.812 127.2367 119.8128 118.3324 121.8547 121.4017 118.3837 120.199 119.2062 119.2523 121.5415 118.5099 120.3631 121.1261 119.0583 120.3262 120.6151 118.9877 119.5857 121.4264 114.5935 121.8943 123.5122 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -74.2523 165.0549 50.323 -2.2873 178.677 -179.7042 -0.0008 60.9456 -62.08 -179.0815 -118.6942 118.2802 1.2787 0.0851 -179.1518 179.757 0.5201 -179.4206 -0.5356 79.4947 -105.7665 -0.084 179.9216 -0.1265 179.0679 0.1342 -179.8715 -132.9682 48.0668 -11.0875 169.9476 107.6753 -71.2896 -69.0992 111.1702 46.9093 -132.8213 168.6977 -11.0329 179.8918 0.2018 -0.3723 179.9377 179.9291 -0.6052 0.1937 179.6594 0.0926 -179.9659 179.785 -0.2734 0.2584 179.85 -179.2094 0.3822 -3.4412 176.6007 -178.259 1.7829 -177.4277 4.0054 -2.4224 179.0107 -179.6846 0.3785 0.3738 -179.5632 179.5114 -0.5517 -0.08 179.8569 179.9123 -0.4475 -0.1291 179.5112 1.3981 -178.3584 179.9394 0.1828 179.1988 -0.9729 -0.4385 179.3897 -179.8209 0.3518 -0.0651 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2729.5206779531 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 -0.0508614001 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 9.552180 0.000000 5.425266 9.867433 0.000000 4.677261 7.002057 8.511080 0.000000 4.269297 7.943181 5.983211 3.880027 0.000000 3.059332 6.629142 5.957846 2.652719 3.014201 0.000000 5.409682 7.043468 6.442613 4.157540 1.358453 3.485950 0.000000 5.505707 8.616691 5.080454 5.999101 2.186551 4.641018 2.258493 0.000000 3.630716 8.130803 6.736020 2.742520 1.452337 2.504742 2.446932 3.604370 0.000000 5.143524 6.058636 8.736039 1.847533 5.167085 2.893642 5.290272 7.094220 4.224940 0.000000 3.411971 7.076876 6.784084 1.768960 2.476604 1.268318 3.037155 4.501804 1.529158 2.810764 0.000000 5.975205 4.552930 8.642784 2.812202 5.377669 3.219406 5.151669 7.032416 4.797306 1.505714 3.397457 0.000000 7.198920 4.023746 9.648596 3.406331 5.921575 4.328748 5.432047 7.509468 5.447619 2.523121 4.258454 1.399433 0.000000 5.869663 4.025382 7.806559 3.812807 5.567488 3.158104 5.321630 6.916668 5.229352 2.524025 3.806780 1.397456 2.406658 0.000000 2.744966 7.118678 4.558471 3.991639 2.953096 1.400880 3.531938 3.984564 2.968872 4.250563 2.357187 4.395663 5.482902 3.985644 0.000000 8.155067 2.732682 9.889717 4.666694 6.569876 5.163785 5.847930 7.851743 6.363139 3.808693 5.249283 2.430563 1.391698 2.790606 6.110322 0.000000 7.001571 2.731570 8.088171 4.975897 6.253380 4.224680 5.748073 7.285406 6.179031 3.810200 4.889726 2.429485 2.788537 1.393845 4.802615 2.427393 0.000000 4.364757 8.812752 5.147070 5.131126 1.346780 3.844759 2.213207 1.323332 2.528913 6.335194 3.581293 6.529887 7.149538 6.532546 3.292223 7.713498 7.143949 0.000000 1.763133 8.456363 4.012780 4.831442 3.556926 2.461337 4.463733 4.361777 3.481899 5.179944 3.205675 5.575262 6.744868 5.179362 1.402589 7.453998 6.063712 3.499470 0.000000 4.033700 6.463630 4.021219 4.887762 3.313358 2.419070 3.440033 3.677683 3.830502 5.006263 3.334280 4.729591 5.648894 4.050001 1.402389 5.961603 4.463749 3.467419 2.400636 0.000000 8.048498 1.768619 9.148834 5.305654 6.704855 5.099334 5.982081 7.731298 6.670345 4.290039 5.497160 2.784328 2.395336 2.396550 5.797232 1.391838 1.389723 7.694606 7.135955 5.418073 0.000000 2.715351 9.140730 2.722820 6.184525 4.314286 3.734570 5.149716 4.447956 4.577082 6.500909 4.504166 6.758034 7.902549 6.185832 2.441959 8.471691 6.885818 3.836341 1.391393 2.789860 7.997619 0.000000 4.541543 7.315314 2.733743 6.221698 4.098613 3.699645 4.268241 3.754738 4.837976 6.358397 4.588420 6.068983 6.976740 5.265755 2.433099 7.176321 5.513811 3.790319 2.778584 1.387605 6.493032 2.424904 0.000000 4.005166 8.618681 1.764050 6.757611 4.524464 4.193838 5.041847 4.139508 5.134840 6.986914 5.045998 6.949440 7.983629 6.205632 2.794516 8.332361 6.634677 3.949399 2.389160 2.395530 7.701704 1.388476 1.391796 0.000000 5.989870 7.525196 5.904388 5.445441 2.091539 4.394103 1.321200 1.362621 3.486836 6.483257 4.172138 6.232409 6.513170 6.195134 4.046026 6.746429 6.440698 2.103037 4.816902 3.610014 6.698407 5.157224 4.023812 4.781757 0.000000 4.532863 8.422213 7.773628 2.672337 2.078353 3.358023 2.750128 4.157078 1.090909 4.418611 2.171032 5.047486 5.475103 5.719345 4.014163 6.441170 6.655060 3.197658 4.559373 4.809864 6.957131 5.656002 5.849604 6.199984 3.876839 0.000000 2.941585 9.051489 6.537731 3.360875 2.066942 2.900325 3.322372 3.911126 1.091725 4.773192 2.147361 5.536341 6.326710 5.902123 3.125943 7.304458 6.940086 2.637912 3.172915 4.184641 7.558871 4.215579 5.017393 5.012819 4.144932 1.766853 0.000000 5.919038 6.536083 9.795815 2.351280 6.055305 3.938154 6.176737 8.057299 5.003558 1.092089 3.708627 2.157840 2.764882 3.314873 5.305309 4.107807 4.499975 7.263670 6.155886 6.097737 4.795944 7.498973 7.447623 8.046864 7.416980 5.022547 5.508437 0.000000 4.438393 6.546722 8.213598 2.412422 5.311848 2.627302 5.630532 7.176406 4.345908 1.089390 2.873232 2.163715 3.427620 2.642991 3.857577 4.588260 4.031766 6.337233 4.594335 4.750094 4.806509 5.897708 6.018973 6.491655 6.741615 4.741340 4.687837 1.771495 0.000000 7.564456 4.872723 10.399058 3.276166 6.143279 4.831255 5.688251 7.868898 5.534145 2.727563 4.488070 2.155683 1.084970 3.392991 6.086567 2.140107 3.873483 7.443222 7.291878 6.388859 3.376540 8.519908 7.748110 8.699511 6.856083 5.353653 6.413883 2.643093 3.775534 0.000000 5.117696 4.874224 7.121875 3.991188 5.513970 2.769223 5.491593 6.824009 5.138263 2.726388 3.687379 2.150357 3.390101 1.082617 3.422340 3.873190 2.142794 6.344570 4.452526 3.620314 3.376534 5.421521 4.755399 5.533711 6.301155 5.784946 5.639748 3.597688 2.397682 4.291424 0.000000 9.120223 2.871502 10.784942 5.368810 7.219768 6.112488 6.380667 8.440652 7.059419 4.677852 6.071000 3.413024 2.155719 3.873494 7.062387 1.082898 3.406981 8.382633 8.422354 6.868354 2.154793 9.433439 8.057717 9.253904 7.246638 7.010593 8.049408 4.835309 5.543245 2.470914 4.956073 0.000000 7.223092 2.870831 7.674158 5.837943 6.699347 4.660278 6.213614 7.482735 6.760000 4.679311 5.510606 3.411184 3.871411 2.156415 4.956351 3.407433 1.082880 7.430712 6.132567 4.413569 2.153073 6.767935 5.245583 6.370366 6.731364 7.352566 7.453068 5.418378 4.714371 4.956348 2.474130 4.299433 0.000000 3.874763 9.674424 4.923592 5.530375 2.133540 4.163320 3.239088 2.154642 2.857596 6.740151 3.947495 7.111636 7.859303 7.099269 3.493625 8.521045 7.822954 1.078732 3.260438 3.902320 8.487248 3.459894 4.061156 3.840684 3.161588 3.574982 2.524810 7.643993 6.602430 8.140193 6.774371 9.245186 8.074416 0.000000 4.884776 5.453145 4.880686 4.734391 3.490662 2.617675 3.211535 3.913030 4.046699 4.741202 3.418759 4.175718 4.915797 3.471437 2.140917 5.060255 3.661662 3.894657 3.378949 1.082988 4.480221 3.872810 2.147115 3.381896 3.460510 4.881009 4.641799 5.818676 4.681314 5.707705 3.304841 5.921897 3.664841 4.547557 0.000000 2.843068 10.193264 2.869690 6.925729 5.077849 4.609561 6.035859 5.143375 5.251077 7.283992 5.292574 7.670625 8.855996 7.132693 3.418814 9.484704 7.887533 4.470882 2.151219 3.871573 9.029092 1.081738 3.407942 2.156577 6.007790 6.294161 4.696877 8.230086 6.606113 9.436277 6.311776 10.457024 7.755872 3.864267 4.954504 0.000000 5.623913 7.122644 2.877766 6.991446 4.750101 4.565879 4.658729 4.039085 5.653166 7.066449 5.424856 6.579189 7.357045 5.683311 3.412142 7.357541 5.669838 4.396894 3.860968 2.147966 6.555073 3.404645 1.082398 2.154782 4.195480 6.603078 5.934079 8.156362 6.806704 8.180027 5.284126 8.173176 5.273980 4.786891 2.478883 4.302032 0.000000 6.985381 7.259578 6.358014 6.170638 3.132767 5.183150 2.101758 2.155386 4.473214 7.089779 5.026645 6.637528 6.753419 6.539485 4.847669 6.775202 6.563368 3.144554 5.709092 4.172710 6.670539 5.961541 4.479648 5.388453 1.079327 4.775301 5.198116 8.009910 7.424106 7.127101 6.754783 7.165642 6.802911 4.174810 3.820737 6.842217 4.396421 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:2.7044,-1.9959,-1.908;-5.1751,2.945,.2704;4.6366,2.9459,-.7771;-1.4288,-2.9667,.0544;1.3696,-1.1831,2.065;.1176,-.9352,-.6657;.4666,-.452,2.7689;2.5537,.358,3.0668;.9489,-2.3123,1.2543;-2.401,-2.2018,-1.3179;-.0195,-1.9013,.1445;-3.0911,-.9217,-.9273;-4.164,-.9381,-.029;-2.6775,.3032,-1.4577;1.2109,-.0593,-.6614;-4.8091,.2379,.3421;-3.3131,1.4913,-1.1012;2.6065,-.685,2.2541;2.4504,-.3886,-1.2293;1.045,1.243,-.1682;-4.3693,1.4423,-.1994;3.5018,.5215,-1.2758;2.0836,2.1628,-.1919;3.3052,1.789,-.7441;1.225,.4598,3.3512;.497,-3.0626,1.9046;1.8408,-2.7493,.8011;-3.1229,-2.9795,-1.5761;-1.7263,-2.0602,-2.1614;-4.5007,-1.8793,.393;-1.8455,.3345,-2.1498;-5.6383,.2171,1.0383;-2.9851,2.4368,-1.5148;3.4824,-1.0999,1.7806;.0869,1.5139,.2579;4.4504,.2393,-1.7126;1.9442,3.1551,.2175;.8104,1.2181,3.9978; 0.2177163 0.1065250 0.0937098 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= 1.02D-06 NBF= 660 NBsUse= 658 1.00D-06 EigRej= 5.66D-07 NBFU= 658 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= 672 672 672 672 672 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.80874455941 -2653.80874456 1 2.646223488545e+03 -1.171995833249e+04 3.690464223412e+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= 770000000 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= 5.81D-14 1.00D-09 XBig12= 3.83D+02 4.76D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 5.81D-14 1.00D-09 XBig12= 7.22D+01 1.30D+00. 114 vectors produced by pass 2 Test12= 5.81D-14 1.00D-09 XBig12= 6.05D-01 5.89D-02. 114 vectors produced by pass 3 Test12= 5.81D-14 1.00D-09 XBig12= 4.46D-03 5.58D-03. 114 vectors produced by pass 4 Test12= 5.81D-14 1.00D-09 XBig12= 1.35D-05 2.37D-04. 114 vectors produced by pass 5 Test12= 5.81D-14 1.00D-09 XBig12= 2.66D-08 1.11D-05. 66 vectors produced by pass 6 Test12= 5.81D-14 1.00D-09 XBig12= 4.76D-11 4.39D-07. 4 vectors produced by pass 7 Test12= 5.81D-14 1.00D-09 XBig12= 7.36D-14 2.65D-08. 2 vectors produced by pass 8 Test12= 5.81D-14 1.00D-09 XBig12= 1.26D-16 2.47D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 756 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 382.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 420.973 27.912 437.882 -40.262 24.989 288.399 467.936 28.632 517.743 -54.092 29.883 339.279 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT126883.300S 2021-07-22T22:40:09.000 -101.56623 -101.56097 -101.55746 -88.87159 -14.41415 -14.34943 -14.32943 -14.31752 -10.27386 -10.25071 -10.24788 -10.24599 -10.24324 -10.24080 -10.23680 -10.22806 -10.21292 -10.20151 -10.19509 -10.19417 -10.19129 -10.18801 -10.18724 -10.18524 -10.18391 -9.48094 -9.47552 -9.47204 -7.95802 -7.24546 -7.24004 -7.23644 -7.23585 -7.23539 -7.23038 -7.23008 -7.22699 -7.22664 -5.92170 -5.91748 -5.91269 -1.09562 -0.97407 -0.92005 -0.90793 -0.89699 -0.87948 -0.85800 -0.85240 -0.83732 -0.81134 -0.77493 -0.76266 -0.75975 -0.73940 -0.73269 -0.67519 -0.64159 -0.63436 -0.62739 -0.62459 -0.61510 -0.59211 -0.57058 -0.55744 -0.52681 -0.51945 -0.50844 -0.50054 -0.49073 -0.48744 -0.46805 -0.46306 -0.46043 -0.45127 -0.44580 -0.44024 -0.43492 -0.43175 -0.43038 -0.42119 -0.41485 -0.40368 -0.39555 -0.39057 -0.38036 -0.37393 -0.36539 -0.35482 -0.35252 -0.34524 -0.33544 -0.33222 -0.33073 -0.32378 -0.32093 -0.31016 -0.30186 -0.29783 -0.28379 -0.27162 -0.26837 -0.25663 -0.24882 -0.23299 -0.04590 -0.03687 -0.03265 -0.02525 -0.02292 -0.01466 -0.01161 -0.00026 0.00528 0.00869 0.01141 0.01533 0.01781 0.02434 0.02678 0.02945 0.03277 0.03618 0.04081 0.04378 0.04913 0.05132 0.05174 0.05648 0.06114 0.06343 0.06790 0.06923 0.07170 0.07355 0.07829 0.08274 0.08568 0.09005 0.09311 0.09525 0.09867 0.10086 0.10366 0.10510 0.10833 0.11003 0.11632 0.11790 0.12297 0.12479 0.12771 0.12864 0.13352 0.13504 0.13725 0.13828 0.14324 0.14465 0.14621 0.15153 0.15371 0.15777 0.16082 0.16304 0.16707 0.16787 0.17128 0.17263 0.17697 0.18013 0.18137 0.18563 0.18751 0.18772 0.18931 0.19078 0.19603 0.19763 0.20160 0.20334 0.20543 0.20627 0.21425 0.21457 0.21572 0.21669 0.21829 0.22359 0.22769 0.22924 0.23042 0.23268 0.23502 0.23753 0.23994 0.24030 0.24374 0.24716 0.24837 0.24968 0.25327 0.25669 0.26204 0.26244 0.26483 0.26787 0.27032 0.27458 0.27660 0.28251 0.28451 0.28549 0.28896 0.29242 0.29423 0.29835 0.29924 0.30178 0.30592 0.30966 0.31056 0.31247 0.31815 0.32323 0.32347 0.32865 0.32933 0.33477 0.33608 0.34026 0.34424 0.34915 0.35729 0.36016 0.36445 0.37070 0.37336 0.37702 0.37767 0.38746 0.39762 0.40594 0.40969 0.42321 0.42872 0.43440 0.43822 0.44255 0.44820 0.45421 0.45949 0.46067 0.46334 0.47122 0.47374 0.48492 0.48786 0.49035 0.50051 0.50442 0.52137 0.52293 0.52766 0.54514 0.54974 0.55457 0.55651 0.56624 0.56963 0.57830 0.58215 0.58502 0.58721 0.58786 0.59470 0.60484 0.61073 0.61562 0.61714 0.62275 0.63161 0.63252 0.63717 0.64042 0.64833 0.65319 0.65753 0.66456 0.66595 0.66831 0.67410 0.68128 0.69478 0.69535 0.70104 0.70155 0.71202 0.71320 0.71545 0.71984 0.72633 0.72724 0.73168 0.73765 0.74099 0.75261 0.75678 0.76010 0.76191 0.77210 0.77805 0.78105 0.79207 0.80403 0.81081 0.81906 0.82612 0.83359 0.83598 0.83845 0.84504 0.85063 0.85550 0.85966 0.86325 0.86535 0.86717 0.86859 0.86876 0.87530 0.87733 0.88381 0.88713 0.88876 0.89573 0.89716 0.90639 0.90736 0.91731 0.92144 0.93121 0.93558 0.93876 0.94565 0.94795 0.95080 0.95665 0.96234 0.96462 0.96858 0.97491 0.98005 0.98470 0.99219 0.99576 1.00546 1.01358 1.01573 1.01940 1.02294 1.02739 1.03135 1.04421 1.05222 1.06073 1.06661 1.07508 1.07848 1.08758 1.09198 1.10061 1.11425 1.12280 1.12604 1.13218 1.14217 1.15765 1.16419 1.18199 1.19108 1.20095 1.20543 1.21466 1.22832 1.22994 1.24198 1.25234 1.26478 1.27071 1.28647 1.29815 1.31109 1.32411 1.32937 1.33594 1.34818 1.36065 1.36534 1.39460 1.41286 1.43557 1.44550 1.46189 1.47591 1.48611 1.49873 1.50133 1.52039 1.52119 1.52932 1.54566 1.54747 1.56037 1.56864 1.57673 1.58107 1.58355 1.59627 1.61859 1.62272 1.63050 1.63651 1.63763 1.65057 1.65697 1.66273 1.68363 1.69034 1.69052 1.69356 1.69880 1.70540 1.71527 1.73247 1.74754 1.75103 1.76498 1.76934 1.77894 1.78782 1.79097 1.80135 1.81076 1.81701 1.82814 1.83432 1.84554 1.84890 1.86558 1.87646 1.89633 1.90441 1.91290 1.91684 1.92354 1.92828 1.93644 1.93825 1.96125 1.96395 1.96645 1.97213 1.97751 1.97916 1.99868 2.00683 2.01852 2.02561 2.04747 2.05096 2.05552 2.07440 2.08537 2.09375 2.10003 2.10680 2.12309 2.14905 2.16155 2.17788 2.19059 2.20044 2.21805 2.22792 2.24490 2.24980 2.27435 2.28028 2.29006 2.29301 2.30292 2.31684 2.32139 2.32665 2.34966 2.36371 2.37111 2.39487 2.40410 2.40695 2.42018 2.43282 2.44907 2.45989 2.47372 2.48197 2.49125 2.49497 2.53495 2.53789 2.54663 2.55192 2.56176 2.56713 2.58404 2.59439 2.60822 2.62151 2.62290 2.63190 2.64118 2.66358 2.67393 2.67702 2.68274 2.68504 2.72199 2.72768 2.73931 2.75789 2.76322 2.76826 2.77570 2.78281 2.78832 2.79101 2.80949 2.82086 2.82526 2.83358 2.84376 2.85005 2.85772 2.85994 2.86620 2.87600 2.88687 2.89364 2.90387 2.91752 2.92435 2.92882 2.93976 2.94931 2.96209 2.96913 2.97924 2.98696 3.01300 3.05138 3.08034 3.09402 3.09965 3.11756 3.14031 3.15322 3.15814 3.17468 3.18049 3.20130 3.20979 3.23682 3.28973 3.29358 3.32493 3.35456 3.37633 3.43302 3.44627 3.51882 3.53705 3.54775 3.57324 3.58634 3.60728 3.66725 3.67390 3.70822 3.73511 3.78657 3.79616 3.80534 3.81010 3.82713 3.89408 3.95061 3.96203 3.98880 3.99295 4.07272 4.08315 4.10676 4.14649 4.15638 4.15938 4.19851 4.28222 4.45563 4.47324 4.64874 4.81007 4.82670 4.83880 5.06603 5.10435 5.43997 7.99827 9.77929 9.78067 9.83071 17.36337 17.52904 17.55724 23.54788 23.57017 23.83352 23.86775 23.89214 23.89884 23.92312 23.93233 23.95758 23.97157 23.98211 24.02132 24.04758 24.07011 24.09555 24.15591 24.17397 25.84677 25.86614 25.95653 26.12041 26.13034 26.30117 26.62840 26.66661 26.78289 35.49790 35.53656 35.67619 35.69344 189.18095 215.77199 215.77343 215.83377 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 0.200622 0.346217 0.367741 -0.215567 0.400237 0.547320 -0.328184 -0.192270 -0.995916 -0.888588 0.461420 0.756891 -0.733333 0.354492 -0.553631 -0.864934 -1.023216 -0.086286 0.038343 0.061715 1.043665 -0.890913 -1.083949 0.729818 -0.053909 0.223308 0.251649 0.244108 0.235403 0.164268 0.167073 0.180361 0.178580 0.197390 0.200346 0.196375 0.184747 0.178609 -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 0.200622 0.346217 0.367741 -0.215567 0.400237 0.547320 -0.328184 -0.192270 -0.520959 -0.409077 0.461420 0.756891 -0.569065 0.521565 -0.553631 -0.684573 -0.844636 0.111104 0.038343 0.262060 1.043665 -0.694538 -0.899202 0.729818 0.124700 0.00000 -3.18087792e-01 -2.02426521e+00 -6.31390434e-01 4.20973302e+02 2.79120867e+01 4.37882265e+02 -4.02624329e+01 2.49890738e+01 2.88399288e+02 -6.6039 -0.0009 0.0011 0.0016 7.2422 8.5270 16.1945 20.6565 35.4263 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 16.0999 19.0887 35.2814 38.3698 48.7196 50.8231 72.5615 83.9463 98.6747 103.2821 128.0382 151.5100 167.9523 178.2914 202.4394 255.3046 266.3263 268.8634 302.4251 330.7130 336.6814 357.9051 379.0329 394.6412 396.9810 417.9382 423.4430 458.1212 472.8564 492.8981 514.4731 564.2656 577.9525 636.7902 644.6560 650.5613 659.7186 676.1392 687.5697 704.9256 721.2057 735.1045 745.8299 812.1305 821.5338 833.3926 841.7879 846.8121 861.4774 879.7205 880.9892 888.9659 905.0718 945.7901 960.1228 967.0641 971.1514 984.6503 1024.4388 1027.7161 1058.2892 1075.5157 1092.9970 1109.0593 1135.3057 1144.3182 1167.5870 1187.3082 1196.7860 1207.2727 1222.0506 1231.2939 1245.7759 1280.6851 1281.9809 1285.6747 1295.6093 1320.3931 1335.4410 1342.6825 1375.3175 1401.8256 1410.6886 1432.2979 1454.9086 1469.2267 1478.1626 1490.8904 1517.4223 1532.0820 1583.8007 1612.6011 1615.7994 1628.9130 1691.1527 3070.6402 3077.8795 3127.5644 3131.7035 3171.6841 3192.1555 3193.8510 3198.8519 3205.5961 3208.3855 3210.2992 3248.7986 3259.2107 11.7242 10.0374 9.7731 8.6294 7.0550 5.7826 5.5417 8.3549 6.7030 8.0265 6.6351 6.5834 9.9540 6.1788 18.0924 7.1897 8.5209 4.1339 9.2117 9.0838 7.4810 2.8615 2.6456 4.8875 10.7219 3.2982 4.2618 4.3261 7.5542 5.4349 3.3125 4.5905 4.4268 5.2348 6.2729 4.0411 7.8068 5.4798 3.4581 4.7722 7.3892 3.5895 4.3159 2.6794 3.7767 1.2605 1.8946 2.4825 3.4099 1.4295 1.4742 1.8900 1.4139 5.0082 2.6624 1.4081 1.3575 1.3654 5.7709 4.2393 4.1807 4.0490 2.9702 2.6568 1.3731 1.9794 1.3494 1.1553 1.6929 1.1265 2.9172 2.0918 3.1663 1.5186 1.7119 1.8186 5.3761 2.6863 2.4374 1.6796 2.6459 1.5993 2.9419 2.4472 1.1418 1.2214 3.2009 2.4693 2.2846 3.7002 7.6382 6.6506 6.4236 5.6872 10.8037 1.0614 1.0598 1.1053 1.1052 1.0899 1.0892 1.0895 1.0947 1.0956 1.0956 1.0937 1.0965 1.1011 0.0018 0.0022 0.0072 0.0075 0.0099 0.0088 0.0172 0.0347 0.0385 0.0504 0.0641 0.0890 0.1654 0.1157 0.4369 0.2761 0.3561 0.1761 0.4964 0.5854 0.4996 0.2160 0.2239 0.4485 0.9955 0.3394 0.4502 0.5349 0.9952 0.7780 0.5166 0.8611 0.8712 1.2507 1.5360 1.0077 2.0019 1.4760 0.9632 1.3972 2.2645 1.1428 1.4145 1.0412 1.5018 0.5158 0.7910 1.0488 1.4910 0.6518 0.6741 0.8800 0.6824 2.6395 1.4460 0.7759 0.7544 0.7800 3.5684 2.6381 2.7587 2.7595 2.0906 1.9254 1.0428 1.5271 1.0838 0.9595 1.4286 0.9674 2.5668 1.8685 2.8953 1.4675 1.6577 1.7711 5.3169 2.7594 2.5611 1.7841 2.9487 1.8517 3.4494 2.9580 1.4239 1.5534 4.1207 3.2338 3.0993 5.1173 11.2886 10.1898 9.8810 8.8909 18.2049 5.8966 5.9155 6.3702 6.3865 6.4598 6.5390 6.5479 6.5996 6.6329 6.6449 6.6413 6.8186 6.8911 0.1231 0.0807 0.1533 0.7921 0.4221 0.3185 4.7106 1.2631 0.6917 0.4458 4.2734 2.0578 0.8344 0.3119 0.1725 1.3926 0.3463 0.9759 2.8195 2.3838 4.6672 3.0431 4.7574 10.2365 7.8286 3.2527 7.2223 15.3899 17.1688 9.0766 37.7569 20.7208 14.0623 27.0614 7.0962 17.8023 9.6819 12.7127 35.4763 70.1055 11.1534 17.4956 78.5362 16.3437 36.3325 3.0302 69.4304 37.4822 99.0323 42.5750 11.2571 1.6566 7.9537 19.3774 5.9435 0.6221 1.5879 0.1921 7.0879 53.5563 73.5510 328.7319 62.6409 54.7263 15.7938 54.5503 3.3624 1.8256 20.1941 0.5031 1.3381 30.7426 59.9253 5.1289 37.4781 31.6692 25.4243 3.2059 14.0304 2.7326 25.5920 5.9003 12.8405 5.2208 20.5306 26.4259 34.1922 235.8036 94.2945 98.3751 11.4147 1.4713 17.3629 19.0071 733.7270 8.6099 11.9768 2.7380 1.1688 6.9858 2.2708 0.3433 1.8347 2.1367 0.3150 1.9160 0.5603 5.4548 0.01 0.02 0.01 0.34 0.10 0.01 -0.21 0.12 -0.00 -0.00 -0.10 -0.01 -0.05 -0.03 0.00 -0.04 -0.08 -0.01 -0.07 -0.05 -0.01 -0.09 0.01 -0.00 -0.02 -0.05 0.01 -0.02 -0.09 0.01 -0.02 -0.08 -0.00 0.06 -0.05 0.00 0.13 0.04 0.09 0.06 -0.09 -0.09 -0.07 -0.04 -0.00 0.21 0.09 0.09 0.15 -0.05 -0.09 -0.06 0.00 0.00 -0.06 0.01 0.01 -0.14 -0.04 -0.01 0.22 0.04 -0.00 -0.10 0.06 0.01 -0.18 0.00 -0.01 -0.16 0.05 0.00 -0.10 -0.03 -0.01 -0.01 -0.05 0.01 -0.01 -0.03 0.02 -0.07 -0.07 0.06 -0.05 -0.15 -0.02 0.12 0.07 0.16 0.01 -0.16 -0.16 0.27 0.16 0.16 0.16 -0.08 -0.16 -0.05 0.02 0.01 -0.15 -0.09 -0.01 -0.08 0.10 0.01 -0.22 -0.00 -0.01 -0.12 -0.03 -0.02 0.10 -0.08 0.05 0.05 -0.05 0.23 0.07 -0.06 0.01 0.02 -0.00 -0.09 -0.13 0.11 -0.03 0.04 -0.03 -0.12 -0.20 0.11 -0.12 -0.24 0.18 -0.00 -0.04 0.07 -0.01 0.00 0.02 -0.07 0.01 0.01 -0.08 0.00 -0.00 -0.02 -0.00 -0.05 -0.03 0.02 0.03 0.06 0.04 -0.03 -0.09 0.01 -0.06 0.05 0.03 0.01 0.13 -0.15 0.15 0.04 0.07 -0.06 -0.01 0.02 -0.01 -0.15 0.03 -0.03 0.13 0.08 -0.06 0.02 0.03 -0.02 -0.12 0.06 -0.05 -0.03 -0.26 0.16 -0.10 -0.05 0.08 -0.01 -0.00 0.09 0.05 0.01 0.02 -0.09 -0.01 0.04 -0.08 -0.01 -0.07 -0.09 0.02 0.06 0.06 0.01 -0.10 0.04 0.04 0.03 0.19 -0.11 0.16 0.11 -0.00 0.01 -0.21 0.10 -0.08 0.08 0.01 -0.01 -0.15 -0.33 0.17 -0.16 -0.09 0.06 -0.22 0.02 -0.00 -0.06 0.09 -0.12 0.26 0.03 -0.01 0.07 0.02 0.11 -0.05 -0.03 0.00 -0.06 -0.00 0.07 -0.04 -0.03 0.15 -0.06 0.05 0.08 -0.04 -0.05 -0.09 0.09 0.01 0.03 -0.02 -0.03 -0.07 0.06 0.06 -0.01 0.17 -0.10 -0.11 -0.09 -0.03 0.00 -0.07 0.08 0.01 0.14 -0.09 -0.09 -0.12 0.00 0.15 -0.06 -0.04 0.01 -0.09 -0.00 -0.02 0.00 0.00 -0.03 -0.01 -0.01 -0.02 -0.01 0.03 -0.05 0.09 0.03 -0.06 0.09 -0.03 0.10 -0.04 0.11 0.06 -0.02 0.07 0.12 -0.05 -0.06 -0.10 0.17 -0.10 -0.13 0.04 0.13 0.02 0.29 -0.17 -0.15 -0.17 0.15 0.05 0.23 -0.15 -0.12 -0.24 0.01 0.19 -0.07 0.00 -0.02 0.02 -0.01 -0.02 -0.02 0.05 -0.08 0.16 -0.05 0.08 -0.04 0.05 -0.05 0.19 0.01 -0.00 0.04 -0.04 -0.01 0.16 -0.04 -0.02 -0.04 0.05 0.02 -0.10 -0.05 -0.00 -0.02 0.13 0.17 -0.15 0.21 -0.01 -0.24 -0.06 -0.00 -0.01 -0.04 -0.01 -0.04 -0.05 -0.01 -0.02 -0.04 -0.01 -0.03 -0.02 -0.01 -0.01 -0.04 -0.01 -0.03 -0.05 0.00 -0.01 -0.01 -0.01 0.01 -0.03 -0.01 -0.01 0.10 -0.09 -0.15 -0.01 -0.01 0.08 -0.10 0.02 -0.08 -0.01 -0.00 0.01 -0.01 -0.02 0.13 -0.09 0.02 -0.04 -0.05 0.00 0.07 0.23 0.14 -0.24 -0.12 0.09 0.05 -0.11 -0.12 0.01 -0.04 -0.00 -0.04 -0.04 -0.00 -0.04 -0.02 -0.01 -0.01 -0.06 -0.01 -0.05 0.00 -0.01 0.03 -0.04 -0.00 -0.01 0.06 -0.22 -0.12 -0.13 0.04 -0.17 0.02 -0.03 0.22 -0.13 0.04 -0.09 0.31 0.24 -0.30 0.17 -0.04 0.07 -0.13 0.07 -0.08 -0.02 0.04 0.02 0.01 0.01 0.00 0.02 -0.07 -0.05 0.05 -0.04 -0.08 -0.02 -0.14 -0.04 -0.07 -0.05 0.02 0.08 -0.05 -0.11 -0.06 0.05 0.08 0.05 -0.04 -0.08 -0.02 0.06 0.12 0.07 0.09 0.23 -0.11 0.03 -0.01 0.04 -0.04 -0.07 0.05 0.10 0.19 -0.13 0.04 -0.06 -0.01 -0.01 -0.02 0.08 -0.03 0.00 -0.01 -0.03 -0.12 -0.06 0.07 0.03 0.06 -0.00 0.03 -0.03 -0.00 -0.09 0.01 0.01 -0.01 -0.08 -0.13 0.01 0.12 -0.11 -0.14 0.10 0.02 -0.13 -0.10 0.06 0.13 -0.12 0.04 0.04 0.14 0.11 0.34 -0.17 0.01 -0.08 0.12 0.12 0.26 -0.21 0.01 -0.17 0.02 0.05 -0.03 -0.04 -0.04 -0.17 0.10 0.01 0.09 -0.07 0.00 -0.12 -0.12 -0.17 0.03 0.09 0.00 -0.10 -0.01 0.05 -0.05 -0.07 0.03 0.08 -0.02 0.00 0.10 0.03 -0.00 -0.02 0.05 -0.11 -0.06 0.01 -0.01 -0.03 -0.01 0.05 -0.06 0.05 -0.02 -0.00 -0.04 -0.01 0.10 0.03 -0.06 -0.00 -0.02 0.01 0.07 -0.16 0.02 -0.09 0.13 0.02 0.21 0.03 -0.08 -0.06 -0.16 0.03 -0.13 0.14 0.03 0.18 0.02 0.03 -0.04 0.04 -0.02 -0.06 -0.02 -0.10 -0.03 -0.01 0.04 0.01 0.01 0.01 -0.02 -0.05 -0.06 0.01 -0.04 -0.01 0.01 -0.01 0.02 -0.05 0.08 -0.03 0.01 0.06 0.00 -0.01 -0.06 -0.01 0.14 -0.05 -0.05 0.09 -0.28 0.01 -0.20 0.23 0.01 0.33 -0.27 0.04 -0.26 0.26 0.03 0.28 0.02 0.05 -0.04 -0.03 -0.14 -0.03 0.02 0.05 -0.02 -0.09 -0.08 0.03 -0.02 0.02 -0.06 0.01 -0.02 0.07 0.08 0.00 0.05 0.03 -0.03 0.04 -0.01 0.05 0.04 0.03 0.03 -0.02 -0.04 0.05 -0.04 0.06 -0.17 0.22 0.01 0.05 -0.03 0.03 0.06 -0.07 -0.05 -0.05 0.01 -0.01 0.06 -0.03 -0.07 -0.05 -0.05 -0.10 -0.04 -0.08 -0.04 -0.05 -0.04 -0.03 0.05 -0.07 -0.07 -0.02 -0.07 -0.01 -0.04 -0.02 0.00 0.16 -0.16 -0.01 0.01 -0.01 -0.04 0.07 -0.14 -0.01 -0.02 -0.03 0.00 -0.01 0.02 -0.03 0.05 -0.12 -0.00 0.01 -0.03 0.04 -0.15 0.20 0.08 0.02 -0.08 0.03 0.10 -0.11 -0.02 -0.09 0.06 -0.05 -0.08 -0.01 -0.13 -0.03 -0.10 -0.03 -0.07 -0.02 -0.08 -0.01 -0.08 0.03 -0.04 0.00 -0.02 0.32 -0.35 -0.06 0.10 -0.19 0.02 -0.04 0.09 -0.04 0.07 -0.16 0.06 -0.28 0.37 0.11 0.02 -0.05 0.11 0.01 0.07 0.01 0.06 -0.01 -0.05 0.09 0.10 -0.01 0.05 -0.02 0.03 0.00 -0.09 -0.01 0.16 -0.14 0.07 -0.20 0.26 -0.02 0.06 -0.03 -0.12 -0.09 0.04 -0.02 0.06 -0.03 -0.16 -0.09 -0.06 -0.15 -0.05 -0.04 -0.16 -0.11 -0.11 0.05 -0.01 -0.06 -0.10 -0.02 -0.04 -0.11 -0.09 -0.10 0.04 -0.17 0.22 0.06 0.01 -0.03 0.04 -0.02 -0.03 -0.06 -0.04 -0.04 0.05 0.03 -0.01 0.03 -0.00 -0.01 0.03 0.02 -0.01 0.04 0.01 0.03 -0.02 0.05 -0.04 -0.02 0.07 -0.04 -0.08 -0.15 0.13 -0.14 -0.13 0.01 -0.17 -0.03 -0.02 -0.18 -0.15 -0.13 -0.07 0.02 -0.00 -0.09 -0.10 -0.12 0.05 -0.30 0.36 0.03 -0.03 -0.04 0.06 0.04 -0.01 0.01 -0.01 -0.00 0.05 0.06 -0.01 0.11 -0.04 -0.09 -0.04 -0.02 0.08 -0.09 0.04 0.01 -0.09 0.04 0.01 -0.06 0.05 0.09 0.08 -0.13 -0.05 0.03 0.04 0.22 0.07 0.06 -0.07 -0.13 0.03 0.15 0.06 0.07 -0.09 -0.03 -0.02 0.05 0.03 0.06 -0.10 0.08 0.03 -0.03 -0.06 0.08 -0.14 0.06 -0.12 -0.02 0.06 -0.00 0.01 -0.09 0.05 -0.10 -0.03 0.06 -0.07 0.06 -0.06 -0.05 0.03 -0.15 0.04 -0.02 0.02 -0.03 0.03 -0.02 -0.04 -0.01 -0.11 0.06 -0.01 -0.04 0.01 0.11 0.05 0.11 -0.21 0.12 0.19 -0.13 -0.07 0.23 0.08 0.09 -0.18 0.15 0.10 -0.01 0.15 0.02 -0.00 -0.10 0.11 -0.19 0.11 -0.03 0.07 -0.16 0.06 -0.13 -0.10 0.07 -0.19 0.02 -0.21 0.07 0.03 0.04 -0.06 -0.04 -0.14 0.11 0.19 0.04 0.18 -0.05 -0.04 -0.03 -0.07 -0.03 -0.06 -0.04 -0.05 0.08 0.04 -0.05 -0.08 -0.02 0.15 -0.01 -0.03 -0.03 -0.10 0.03 0.16 0.05 0.11 -0.14 0.27 -0.05 0.12 0.03 0.05 0.03 -0.04 -0.02 0.03 -0.03 0.10 0.04 0.03 0.10 0.02 0.04 0.12 0.05 0.09 -0.07 -0.00 -0.13 0.08 0.00 0.04 0.10 0.04 0.10 0.03 -0.04 0.14 -0.05 -0.02 -0.07 -0.11 0.02 -0.21 0.06 0.01 0.05 -0.04 -0.03 -0.04 -0.12 0.02 -0.19 -0.07 -0.01 -0.08 0.11 -0.01 0.21 -0.07 0.17 0.07 -0.04 0.08 0.08 0.01 0.07 -0.05 0.04 0.04 -0.04 0.11 0.00 0.01 0.13 0.07 0.10 0.06 -0.02 0.02 0.10 0.05 0.11 0.01 -0.09 0.15 -0.14 0.03 -0.27 -0.02 -0.04 0.04 -0.14 0.04 -0.24 0.17 -0.04 0.29 -0.05 -0.02 -0.02 -0.02 -0.05 0.09 -0.03 -0.03 0.07 -0.05 0.10 0.18 0.09 -0.09 0.01 -0.01 -0.01 0.09 0.00 -0.08 -0.11 -0.05 0.01 0.02 0.14 -0.08 -0.02 0.18 0.09 0.01 0.05 -0.03 0.08 0.11 0.08 -0.09 0.11 0.02 -0.10 0.03 0.10 -0.11 -0.03 -0.01 -0.01 0.05 -0.02 -0.08 -0.03 0.07 -0.10 0.05 -0.04 0.09 -0.03 -0.02 -0.02 -0.07 0.02 -0.12 -0.00 0.01 -0.06 -0.04 -0.01 -0.02 -0.08 0.03 -0.14 -0.06 0.00 -0.06 -0.08 -0.02 -0.10 0.22 -0.16 -0.05 0.14 0.01 -0.11 0.22 0.09 -0.12 0.33 0.08 0.14 0.16 0.00 -0.09 0.03 0.15 -0.11 0.07 -0.06 -0.06 -0.08 0.09 -0.09 0.11 -0.03 0.19 -0.09 0.03 -0.16 -0.02 -0.02 0.01 -0.11 0.06 -0.21 -0.17 0.01 -0.18 -0.05 -0.09 0.07 -0.01 0.02 0.04 -0.12 -0.01 -0.05 0.05 -0.00 -0.02 0.11 0.15 -0.16 -0.05 0.00 -0.09 0.05 0.03 -0.12 0.01 0.04 0.14 0.17 0.11 -0.15 0.04 0.03 -0.01 0.03 0.01 -0.07 0.02 0.04 -0.02 0.00 0.03 -0.05 -0.00 0.05 -0.03 -0.03 -0.03 -0.02 -0.02 0.02 -0.06 -0.03 0.04 -0.04 0.09 0.15 -0.00 -0.03 -0.06 0.01 -0.00 -0.10 0.15 -0.03 0.03 -0.04 -0.03 -0.07 0.05 0.02 -0.13 0.23 -0.03 -0.10 0.11 -0.01 -0.03 0.06 0.32 0.05 -0.12 0.18 0.21 -0.23 0.03 0.04 -0.00 0.04 0.03 -0.00 0.01 0.02 -0.06 -0.00 0.07 -0.03 -0.03 -0.00 -0.07 -0.04 0.04 -0.04 0.14 0.24 0.00 0.01 -0.13 0.20 -0.03 -0.04 0.01 0.06 -0.17 0.33 -0.07 -0.13 0.13 0.04 0.00 0.05 -0.05 -0.14 -0.09 0.01 0.02 -0.03 -0.18 0.20 0.15 -0.07 0.02 -0.11 -0.07 0.07 -0.11 -0.04 -0.00 -0.06 -0.02 -0.08 -0.04 -0.10 0.06 -0.14 -0.04 -0.06 -0.05 -0.13 0.11 -0.07 0.04 -0.03 -0.07 0.13 -0.05 0.03 0.14 -0.03 0.03 -0.02 0.03 -0.06 0.21 -0.05 0.13 0.21 -0.02 0.14 -0.06 -0.03 -0.11 -0.01 0.03 -0.03 0.03 -0.01 0.07 0.19 -0.06 0.12 -0.00 0.02 -0.01 0.06 -0.03 0.14 0.03 -0.00 0.05 -0.01 -0.06 -0.01 -0.07 0.03 -0.15 -0.12 0.08 -0.20 -0.05 -0.05 -0.01 0.02 -0.15 -0.01 0.14 -0.06 0.01 0.13 -0.03 0.02 0.23 -0.05 0.16 0.22 -0.01 0.18 -0.08 -0.02 -0.15 0.05 -0.02 0.11 -0.01 0.02 -0.03 0.09 -0.07 0.23 0.02 -0.09 0.05 -0.06 0.04 -0.14 -0.00 -0.01 -0.01 -0.04 0.05 -0.09 -0.01 0.02 0.01 0.00 0.00 -0.01 -0.01 0.01 -0.01 0.01 -0.00 0.01 0.01 0.00 -0.01 -0.00 0.01 -0.02 -0.01 -0.01 -0.01 -0.01 0.01 -0.01 0.00 -0.00 -0.01 0.01 -0.00 0.00 0.01 -0.00 0.00 0.02 -0.02 0.04 0.02 -0.00 0.01 0.02 -0.00 0.01 0.00 0.01 -0.02 0.08 -0.09 0.23 -0.03 0.03 -0.10 0.02 -0.01 0.01 0.15 -0.16 0.41 -0.02 0.02 -0.08 0.07 -0.07 0.19 0.01 -0.00 0.00 0.01 0.00 -0.02 -0.00 0.02 -0.02 -0.01 -0.01 0.00 -0.00 -0.01 -0.00 0.01 -0.01 -0.00 0.01 -0.00 0.00 0.02 -0.00 0.01 0.02 -0.00 0.02 -0.00 0.01 -0.03 -0.09 0.09 -0.29 0.20 -0.20 0.56 -0.10 0.10 -0.30 0.01 -0.01 0.01 0.37 0.24 -0.07 -0.02 -0.00 0.04 0.11 -0.35 -0.18 -0.06 -0.11 0.02 0.01 0.07 -0.06 -0.17 -0.02 0.09 0.01 0.04 -0.03 0.02 0.00 0.04 0.03 0.02 -0.02 0.02 0.01 0.01 -0.08 -0.06 0.05 0.05 0.03 -0.01 0.03 0.03 -0.03 0.02 0.04 -0.02 -0.18 0.01 0.07 0.00 0.02 -0.05 -0.00 0.03 -0.03 0.02 0.05 -0.01 -0.15 0.06 0.10 -0.18 0.03 0.07 -0.01 0.02 -0.03 -0.21 0.07 0.15 -0.19 0.07 0.10 -0.18 0.04 0.11 0.01 -0.00 0.03 0.14 -0.01 0.03 0.03 0.09 -0.09 -0.01 0.05 -0.05 0.07 -0.00 0.05 0.03 0.03 -0.03 0.03 0.05 -0.01 -0.00 0.00 -0.06 -0.01 0.04 -0.03 0.02 0.07 -0.02 -0.19 0.02 0.06 -0.21 0.07 0.17 -0.21 0.07 0.09 0.01 -0.03 0.07 0.04 -0.03 -0.03 0.04 0.05 -0.12 -0.06 -0.06 0.01 -0.05 0.11 -0.11 0.15 -0.07 0.12 -0.00 0.04 0.08 0.08 -0.06 0.03 0.00 0.13 0.04 0.12 -0.01 0.01 -0.00 0.07 -0.19 0.01 0.04 0.06 -0.16 -0.05 -0.13 -0.09 -0.09 -0.03 -0.12 -0.02 -0.01 0.01 -0.01 0.04 0.03 -0.07 0.18 -0.00 -0.04 0.17 0.12 0.05 0.14 -0.01 -0.04 0.01 -0.02 -0.01 0.02 0.04 -0.05 0.21 -0.03 -0.02 -0.02 -0.04 -0.00 -0.02 -0.06 -0.03 -0.03 -0.02 0.06 -0.03 0.18 -0.09 -0.04 0.10 0.06 -0.09 0.15 -0.03 -0.31 0.07 0.23 -0.11 -0.09 -0.11 -0.08 -0.16 0.00 -0.06 0.07 -0.09 0.23 0.01 -0.02 0.23 0.18 0.08 0.23 -0.02 -0.03 0.01 -0.03 -0.00 -0.02 -0.03 0.01 -0.04 -0.11 0.09 -0.13 0.01 -0.01 0.02 0.03 0.00 0.00 -0.07 -0.10 -0.05 0.18 0.13 0.00 -0.07 -0.18 0.26 -0.01 0.07 -0.22 -0.03 -0.03 0.17 0.01 0.01 -0.12 -0.03 0.05 -0.05 0.07 0.02 0.06 0.07 0.16 -0.10 0.06 0.01 0.07 0.03 -0.01 0.04 0.02 0.01 0.04 -0.06 0.08 -0.19 -0.05 -0.03 -0.04 -0.04 -0.01 -0.02 -0.06 -0.16 0.10 -0.04 0.03 -0.09 -0.08 0.02 -0.05 -0.06 -0.03 -0.04 -0.03 -0.01 0.05 -0.04 -0.04 0.15 -0.05 -0.06 0.13 0.02 0.09 -0.08 -0.11 -0.11 -0.29 0.02 0.13 -0.03 0.07 -0.00 0.15 -0.00 0.02 0.00 0.05 -0.01 0.05 0.04 0.02 0.06 -0.07 -0.04 -0.06 -0.06 -0.01 -0.03 -0.09 -0.28 0.13 -0.11 -0.02 -0.09 0.00 0.02 0.09 0.01 -0.07 0.25 0.07 0.23 -0.21 0.00 0.00 -0.00 0.11 0.05 -0.07 0.00 0.01 -0.00 -0.02 0.02 0.03 -0.06 0.05 -0.10 -0.00 0.00 0.01 -0.04 0.03 -0.05 -0.01 -0.06 -0.00 -0.05 0.00 -0.01 0.20 0.12 -0.02 -0.02 -0.01 0.00 0.06 0.01 0.10 0.03 -0.08 0.07 -0.02 0.02 0.10 -0.00 -0.00 0.00 -0.10 -0.12 0.03 -0.14 -0.05 0.05 -0.05 -0.00 -0.08 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.14 -0.10 0.02 0.00 0.00 0.00 0.00 -0.00 0.00 0.01 0.00 0.01 0.00 -0.04 0.02 -0.07 0.06 0.04 -0.05 -0.04 0.03 0.32 0.14 -0.37 0.39 0.37 0.17 0.11 -0.11 0.07 0.00 0.08 0.13 -0.11 -0.18 0.01 -0.19 -0.02 0.06 -0.07 0.00 -0.13 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.04 -0.08 0.09 0.17 -0.12 -0.11 0.01 -0.03 0.02 -0.10 0.08 0.07 0.02 -0.05 -0.04 -0.03 -0.02 0.04 -0.27 0.30 0.24 -0.02 0.02 0.03 0.00 -0.01 -0.03 -0.01 0.07 -0.10 -0.01 -0.00 0.04 -0.17 0.16 0.10 0.05 0.01 0.07 0.03 0.02 0.04 0.05 -0.00 0.04 -0.06 0.04 0.05 -0.02 0.01 -0.06 0.01 0.00 -0.04 -0.03 -0.03 0.00 -0.08 -0.12 -0.00 0.10 0.09 0.00 -0.02 -0.00 -0.08 -0.03 -0.14 -0.06 0.14 -0.01 -0.05 0.08 -0.11 -0.08 0.01 0.02 -0.01 0.18 -0.13 -0.19 -0.01 0.27 -0.30 -0.05 0.04 0.05 -0.04 -0.01 0.01 0.04 0.02 0.07 0.07 -0.02 0.07 -0.05 0.03 -0.09 0.01 -0.01 -0.05 -0.05 -0.06 -0.01 0.13 0.17 0.02 -0.06 -0.21 -0.09 0.24 0.01 -0.08 0.03 0.05 -0.03 0.01 -0.02 -0.04 -0.02 -0.02 0.01 -0.14 -0.15 0.04 0.18 0.18 -0.01 -0.11 0.08 -0.13 0.13 0.10 0.09 -0.07 0.05 -0.07 -0.01 -0.11 -0.03 -0.04 -0.01 0.02 -0.01 -0.00 0.04 0.11 0.03 -0.02 -0.05 -0.02 -0.01 -0.05 0.01 -0.01 -0.02 -0.03 -0.02 0.16 -0.00 0.22 0.02 0.04 0.01 0.04 -0.00 -0.01 -0.09 -0.01 -0.14 0.09 -0.07 0.13 0.05 -0.02 0.20 0.05 0.02 0.01 -0.01 -0.01 -0.02 -0.10 0.09 -0.12 -0.15 0.01 -0.16 0.01 -0.07 0.03 -0.16 0.11 0.07 -0.02 -0.12 0.17 0.02 -0.09 0.24 -0.13 -0.05 -0.07 -0.08 0.02 -0.01 -0.03 -0.07 -0.03 0.02 0.08 0.01 0.06 -0.02 -0.02 -0.14 -0.02 -0.24 0.04 -0.12 0.25 0.02 0.07 -0.02 -0.08 0.15 -0.27 0.08 -0.12 0.13 0.02 -0.01 -0.01 -0.11 0.17 0.00 0.01 0.04 -0.01 0.13 -0.10 0.12 -0.11 0.02 -0.03 -0.06 0.02 0.05 -0.07 0.05 0.01 0.00 -0.08 -0.04 0.01 -0.00 -0.00 0.17 -0.11 -0.01 0.04 -0.02 0.02 -0.05 -0.10 -0.19 -0.06 -0.04 -0.19 -0.12 -0.03 -0.12 -0.05 0.03 -0.06 0.09 -0.00 0.07 0.01 0.00 0.10 -0.09 -0.06 -0.07 -0.04 0.01 -0.05 -0.01 0.04 -0.07 0.09 0.08 0.21 -0.01 -0.02 -0.00 0.05 -0.02 0.05 0.05 -0.03 0.06 0.02 -0.01 0.01 0.05 -0.05 -0.02 0.06 0.06 0.04 0.30 -0.18 -0.15 0.32 -0.04 0.12 -0.15 -0.04 -0.25 -0.18 0.06 -0.19 0.13 -0.09 0.11 0.04 -0.01 0.10 -0.15 -0.10 -0.13 -0.01 0.08 -0.09 -0.02 -0.04 -0.02 0.08 -0.04 0.10 0.10 -0.01 0.05 0.02 -0.01 -0.01 -0.01 -0.02 0.01 -0.03 -0.01 -0.01 0.03 0.04 -0.02 0.08 0.01 -0.07 0.01 0.04 0.07 0.03 -0.06 -0.09 -0.03 0.00 0.04 -0.11 -0.06 0.15 0.00 0.01 0.01 0.02 0.02 0.05 -0.02 -0.01 0.02 -0.02 0.01 0.02 -0.01 -0.02 0.00 -0.03 0.05 -0.07 0.00 0.03 -0.01 0.03 -0.00 -0.01 0.06 0.04 -0.01 -0.03 0.02 -0.07 -0.03 0.07 -0.11 0.02 0.01 -0.02 -0.01 -0.01 -0.01 0.04 -0.02 0.08 0.03 -0.05 0.10 -0.04 -0.06 -0.01 -0.42 0.27 0.32 -0.21 -0.46 0.33 0.03 -0.01 0.02 -0.02 0.04 -0.00 -0.04 0.02 0.03 -0.01 -0.06 0.00 -0.00 0.06 -0.01 0.04 -0.01 -0.02 0.10 0.09 0.01 -0.06 0.09 -0.18 -0.02 0.00 -0.05 0.08 -0.04 0.14 -0.11 -0.11 0.01 -0.01 -0.00 0.00 -0.02 -0.07 0.02 0.01 0.00 -0.01 -0.02 0.00 -0.02 -0.04 0.01 0.01 0.01 -0.01 0.02 -0.02 0.03 0.02 0.01 -0.01 -0.01 0.05 -0.00 -0.03 0.10 0.11 -0.01 0.02 -0.03 0.00 -0.11 -0.04 0.08 -0.12 0.02 0.07 -0.05 -0.10 0.01 -0.00 -0.00 -0.01 0.01 0.11 -0.02 0.10 -0.01 -0.06 -0.03 -0.01 -0.01 0.00 0.01 -0.01 -0.01 0.00 -0.03 0.10 0.06 -0.05 -0.00 0.01 -0.00 -0.00 -0.01 0.02 0.00 -0.00 0.03 0.02 0.01 0.01 0.16 -0.10 -0.07 0.10 0.13 -0.07 0.30 0.05 -0.40 0.29 0.43 0.19 -0.19 0.07 0.13 -0.04 -0.23 0.02 -0.00 0.25 -0.03 0.18 -0.06 -0.10 -0.05 -0.03 -0.03 -0.02 0.00 -0.05 -0.00 0.02 -0.01 -0.01 -0.01 0.03 0.05 0.03 0.02 -0.00 0.04 0.01 -0.08 0.12 0.06 -0.02 -0.02 0.02 -0.02 -0.02 0.01 0.09 -0.04 0.01 -0.02 0.02 -0.14 0.06 -0.08 -0.03 -0.02 0.05 0.02 -0.13 0.06 -0.01 0.13 -0.09 -0.07 -0.11 0.12 -0.02 0.03 -0.14 0.02 0.06 -0.04 0.07 0.02 -0.14 0.04 0.02 -0.00 0.01 0.02 0.02 -0.08 0.06 -0.07 -0.01 0.08 0.02 0.05 0.02 -0.00 0.03 0.05 -0.05 0.12 -0.02 0.05 -0.08 0.04 -0.03 0.02 -0.01 0.01 -0.08 -0.02 0.02 -0.11 -0.04 -0.02 -0.03 -0.27 0.18 0.02 -0.24 -0.14 -0.03 0.23 -0.11 -0.32 0.27 0.10 0.07 0.05 0.03 0.21 0.03 -0.15 0.06 0.01 0.02 -0.09 0.19 -0.12 -0.02 0.13 0.06 0.10 0.09 -0.08 0.22 0.06 -0.06 0.11 -0.01 0.02 -0.12 -0.11 -0.03 -0.07 -0.01 0.32 0.12 0.01 -0.02 -0.01 -0.22 -0.10 0.03 -0.05 -0.04 0.01 -0.02 0.01 0.01 0.04 -0.03 0.01 -0.01 0.02 0.02 0.01 -0.00 -0.00 0.05 -0.02 -0.01 -0.02 0.01 0.00 0.03 -0.05 -0.02 -0.00 0.02 -0.00 -0.01 0.00 -0.01 0.00 0.02 -0.00 0.01 0.04 -0.00 -0.00 -0.00 0.01 -0.01 0.01 -0.00 -0.02 -0.00 -0.00 0.01 0.07 0.02 0.06 0.05 -0.09 -0.00 -0.01 0.01 0.16 -0.17 -0.15 0.24 -0.19 -0.10 0.18 -0.26 -0.09 0.01 0.01 0.01 0.12 -0.08 -0.03 0.09 0.08 -0.02 -0.04 0.03 -0.01 -0.01 -0.01 0.01 -0.00 -0.00 -0.03 0.01 0.03 0.00 0.01 -0.01 0.02 -0.03 0.02 0.00 -0.03 -0.02 -0.01 0.10 0.23 -0.12 0.08 -0.30 -0.25 0.42 -0.16 -0.12 0.03 0.02 0.01 -0.01 -0.01 -0.00 -0.02 0.05 0.02 -0.01 -0.01 -0.01 -0.03 0.03 -0.02 -0.03 0.02 -0.00 0.04 0.00 0.07 -0.02 0.03 0.01 0.01 -0.01 -0.00 0.06 -0.03 -0.00 -0.03 -0.05 -0.05 0.04 -0.04 0.01 0.01 -0.04 -0.02 0.17 0.00 0.16 -0.08 -0.05 -0.11 0.03 0.00 0.01 -0.10 -0.04 -0.15 0.11 -0.01 0.14 -0.03 -0.00 -0.02 0.02 -0.00 0.00 -0.02 0.03 -0.07 -0.05 -0.01 -0.05 -0.01 0.03 -0.03 0.00 0.00 0.05 0.00 -0.01 0.06 0.02 0.01 0.01 0.16 -0.10 -0.03 0.11 0.09 -0.02 -0.04 -0.06 0.03 -0.07 -0.09 -0.09 0.34 0.04 0.38 -0.18 -0.05 -0.23 -0.21 -0.08 -0.27 0.29 0.01 0.32 -0.05 -0.01 -0.04 -0.06 0.04 -0.16 -0.03 0.08 -0.11 0.00 -0.00 0.06 0.04 0.01 0.03 -0.01 -0.03 -0.01 -0.04 0.09 0.05 -0.02 -0.03 -0.01 -0.06 0.05 -0.04 -0.03 0.02 0.00 0.07 0.01 0.09 -0.02 0.04 0.01 0.01 -0.01 -0.00 0.07 -0.03 -0.02 -0.02 -0.09 -0.09 0.03 -0.03 0.02 0.03 -0.09 -0.01 -0.01 -0.05 -0.05 0.17 -0.06 0.18 0.06 0.01 0.02 0.12 -0.00 0.07 -0.07 -0.08 -0.12 -0.03 0.00 -0.01 0.05 -0.00 0.01 -0.03 0.05 -0.10 -0.08 -0.00 -0.11 -0.01 0.05 -0.05 -0.00 0.02 0.07 -0.00 -0.00 0.09 0.02 0.01 0.02 0.20 -0.13 -0.05 0.12 0.13 -0.07 -0.04 -0.09 -0.04 -0.05 -0.11 -0.12 -0.08 -0.04 -0.07 0.33 -0.03 0.39 0.26 -0.01 0.24 -0.10 -0.12 -0.24 -0.05 -0.01 -0.04 -0.09 0.06 -0.24 -0.03 0.14 -0.17 -0.00 0.01 0.09 0.04 0.02 0.03 -0.02 -0.01 -0.01 0.01 -0.02 -0.01 -0.03 -0.05 -0.00 -0.01 -0.09 0.03 0.03 -0.02 0.01 0.04 0.05 -0.05 0.02 -0.04 -0.01 -0.01 0.01 -0.00 -0.08 0.08 -0.06 0.02 0.01 0.05 -0.12 0.13 0.02 0.02 0.03 0.03 -0.02 0.01 -0.03 -0.03 0.03 -0.04 0.14 -0.03 0.10 -0.02 0.00 -0.00 -0.01 0.02 0.01 0.03 -0.00 0.02 0.18 -0.06 0.20 -0.02 0.03 -0.15 0.04 0.01 0.07 0.00 0.12 -0.14 -0.01 0.01 0.11 -0.02 0.03 0.05 -0.01 -0.01 -0.02 -0.05 0.05 -0.08 -0.14 0.08 -0.18 0.01 0.06 -0.05 0.08 0.04 0.11 -0.06 -0.00 -0.10 -0.09 0.03 -0.11 -0.06 -0.01 -0.06 -0.07 0.03 -0.02 0.04 0.02 0.03 -0.15 0.06 -0.47 -0.08 0.32 -0.46 -0.03 -0.00 0.13 -0.04 -0.01 -0.04 0.01 0.09 0.01 -0.01 0.01 0.01 0.12 0.12 0.01 0.11 0.15 -0.04 0.00 0.00 -0.00 -0.16 -0.07 -0.05 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.02 0.02 0.01 -0.02 -0.01 -0.05 0.00 -0.02 -0.03 -0.00 -0.00 -0.02 0.02 0.01 -0.03 0.03 -0.14 -0.17 0.11 0.01 0.00 0.00 0.01 -0.02 -0.01 0.00 0.00 -0.00 -0.07 -0.15 0.32 -0.12 -0.12 -0.09 -0.01 -0.00 -0.04 -0.14 -0.06 -0.13 -0.01 -0.22 0.01 0.02 -0.06 -0.09 -0.00 -0.01 0.00 -0.05 0.03 0.04 -0.01 -0.06 0.07 0.05 -0.07 0.14 -0.08 -0.01 -0.11 0.00 -0.00 0.05 0.04 -0.04 0.07 0.04 0.02 0.03 0.04 -0.03 -0.01 0.00 0.01 -0.01 -0.16 0.04 -0.28 -0.30 -0.11 -0.45 -0.04 -0.25 0.07 -0.00 -0.01 0.01 -0.03 0.07 0.05 0.00 -0.00 0.00 0.03 -0.00 -0.02 0.07 0.03 -0.05 -0.00 0.01 -0.02 0.01 -0.02 0.12 -0.02 -0.01 -0.06 -0.01 -0.05 -0.01 -0.01 0.05 0.02 -0.01 -0.00 -0.00 -0.19 0.19 0.32 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.06 -0.12 -0.08 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.01 -0.05 0.05 0.05 -0.18 -0.01 -0.20 -0.04 -0.00 -0.00 -0.00 0.08 0.03 0.04 -0.10 -0.11 -0.05 -0.00 -0.00 0.08 -0.01 -0.05 -0.02 0.31 -0.16 0.00 -0.08 0.32 -0.36 -0.02 -0.03 0.14 -0.10 -0.04 -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 -0.03 0.00 -0.10 -0.02 -0.30 -0.00 0.14 0.05 0.15 -0.24 -0.11 -0.07 -0.01 -0.05 -0.01 0.00 0.00 0.00 -0.04 0.05 0.01 0.00 0.00 -0.00 -0.05 0.06 -0.06 -0.00 0.00 -0.00 0.01 -0.01 0.02 0.00 0.01 0.00 0.00 0.01 0.01 0.01 -0.02 -0.00 0.02 0.01 0.06 0.01 -0.03 -0.01 0.17 -0.00 0.19 -0.00 -0.05 -0.03 -0.00 -0.07 -0.04 -0.01 -0.00 0.00 -0.03 -0.05 -0.08 -0.02 -0.07 -0.07 -0.00 0.01 0.00 -0.02 0.01 -0.02 -0.00 -0.00 0.00 0.18 0.00 0.18 -0.00 -0.01 0.00 -0.00 -0.00 -0.01 0.00 -0.01 0.01 0.00 0.01 0.01 0.04 -0.04 -0.01 0.03 0.01 -0.01 -0.09 0.08 0.15 -0.09 -0.04 -0.04 -0.23 -0.10 -0.31 -0.22 -0.12 -0.31 -0.28 -0.10 -0.38 -0.25 -0.12 -0.37 0.00 0.01 0.00 -0.00 -0.00 0.01 -0.00 -0.02 0.01 -0.01 0.00 -0.02 0.00 0.01 0.01 0.03 -0.04 -0.01 0.00 -0.00 -0.00 -0.00 0.02 -0.00 0.02 0.01 -0.00 0.01 0.00 0.00 0.14 -0.17 -0.13 0.00 -0.02 -0.02 -0.01 -0.01 -0.01 -0.03 0.07 -0.01 0.01 0.00 -0.00 -0.07 0.04 0.07 -0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.02 0.02 0.21 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.01 -0.01 -0.15 0.05 -0.07 -0.03 0.11 0.10 -0.00 0.00 -0.00 -0.10 -0.04 -0.08 0.02 0.08 -0.11 0.11 -0.14 0.23 -0.01 -0.02 -0.02 0.13 -0.05 -0.03 -0.07 0.19 -0.20 0.02 -0.01 0.02 -0.01 -0.00 -0.02 -0.00 0.00 0.01 -0.01 0.00 -0.00 0.00 0.01 0.01 0.00 0.00 0.01 0.01 -0.00 -0.02 -0.07 0.28 -0.09 -0.21 -0.04 -0.31 -0.01 0.26 -0.54 -0.02 -0.02 -0.03 -0.01 0.03 0.03 0.00 -0.00 -0.00 0.01 0.00 -0.01 -0.00 -0.00 0.02 -0.00 -0.00 -0.01 -0.15 0.18 0.07 0.02 0.00 0.05 0.01 0.04 0.01 -0.03 -0.03 -0.08 0.01 -0.01 0.02 0.06 -0.08 -0.20 -0.00 -0.00 -0.01 0.00 0.00 -0.01 -0.00 0.00 0.00 0.09 -0.11 0.08 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.05 0.02 0.01 -0.14 0.05 -0.16 0.03 -0.01 0.00 -0.01 0.01 0.06 -0.07 -0.10 -0.03 -0.12 0.05 -0.06 0.23 0.01 0.04 0.02 -0.28 0.14 -0.05 -0.00 -0.25 0.19 0.02 0.00 -0.04 0.05 0.01 0.05 0.01 0.01 0.01 0.01 0.01 0.02 0.02 0.00 0.02 0.01 0.01 0.02 0.03 -0.00 0.10 -0.04 -0.18 -0.16 -0.03 0.17 -0.24 -0.32 0.09 -0.47 0.00 0.05 0.01 -0.00 -0.00 -0.00 -0.04 0.07 0.03 -0.00 -0.00 0.00 -0.03 0.00 -0.07 0.00 0.00 -0.01 0.00 -0.01 -0.00 0.01 -0.00 0.01 0.00 0.01 0.00 -0.02 -0.00 -0.02 0.04 0.16 0.29 -0.02 -0.01 -0.00 -0.03 0.10 -0.04 -0.05 0.04 -0.08 0.16 -0.09 -0.23 -0.00 -0.00 0.00 -0.06 -0.06 0.16 0.13 -0.19 0.02 0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.05 -0.16 -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 -0.00 -0.01 -0.02 0.00 -0.03 0.05 0.17 0.22 0.02 0.13 0.27 0.19 -0.04 -0.06 0.27 -0.14 -0.10 0.13 -0.05 0.38 0.23 -0.10 0.31 0.01 -0.00 0.03 0.01 0.01 0.00 0.00 -0.00 0.01 0.01 0.00 0.01 -0.00 0.01 0.00 0.00 0.00 -0.00 0.02 -0.07 -0.01 0.01 0.01 -0.00 0.00 0.01 0.01 0.00 -0.01 0.01 0.02 0.02 0.01 -0.00 0.01 -0.01 0.00 -0.00 0.01 0.00 -0.01 -0.00 0.05 -0.13 -0.14 0.01 0.01 -0.01 0.10 -0.02 -0.06 0.04 0.38 -0.03 0.16 -0.08 -0.05 0.00 0.01 0.01 -0.24 0.21 0.11 -0.10 -0.25 0.06 -0.00 0.01 -0.01 -0.00 0.00 -0.00 -0.04 0.00 0.01 -0.07 0.07 0.14 0.01 -0.02 -0.01 -0.02 -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 0.10 -0.14 -0.24 0.14 -0.05 -0.06 -0.03 0.39 -0.06 0.09 0.11 -0.13 -0.31 0.05 0.02 -0.23 -0.25 -0.04 -0.01 0.03 -0.03 -0.04 -0.01 0.01 0.01 -0.02 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.04 -0.20 0.22 -0.04 0.01 -0.05 -0.01 0.15 -0.15 0.03 -0.07 0.15 -0.02 -0.10 0.00 0.01 -0.00 0.02 -0.01 0.02 -0.01 -0.00 -0.00 0.00 -0.00 -0.01 -0.01 -0.01 0.00 -0.00 -0.00 -0.01 -0.01 0.01 -0.00 -0.00 0.00 0.01 0.00 -0.03 0.17 -0.17 0.00 -0.01 0.01 0.03 -0.01 0.01 -0.00 -0.00 -0.01 -0.01 0.02 -0.01 0.01 0.02 -0.01 0.01 0.01 0.02 0.01 0.02 0.03 -0.06 -0.18 -0.12 -0.01 -0.08 -0.01 0.01 0.00 0.01 0.01 -0.00 0.03 0.00 -0.01 0.00 -0.00 0.00 0.01 0.02 0.00 0.01 0.02 0.01 0.02 -0.08 0.55 -0.61 0.03 0.00 -0.01 -0.03 0.03 -0.04 -0.02 0.03 -0.05 -0.01 0.05 -0.01 -0.02 0.02 0.02 0.00 -0.01 -0.00 -0.09 -0.06 0.01 0.04 0.05 -0.01 -0.01 0.04 -0.04 -0.17 -0.13 -0.08 -0.00 -0.02 0.02 -0.00 0.01 -0.02 0.03 -0.03 0.06 0.02 0.00 -0.04 -0.06 -0.08 0.06 0.01 -0.01 -0.01 0.00 0.04 0.00 0.01 -0.01 0.00 -0.03 -0.18 -0.08 -0.03 0.03 0.01 -0.01 -0.03 0.00 0.00 -0.02 0.02 -0.05 -0.09 0.03 0.43 -0.07 -0.14 -0.00 0.01 0.01 -0.22 0.13 0.10 0.19 0.23 -0.01 0.10 0.19 0.07 -0.00 -0.01 -0.00 0.13 -0.05 0.10 0.03 0.04 0.00 0.03 -0.04 0.07 -0.03 -0.02 -0.08 -0.02 0.04 0.00 0.01 0.00 -0.00 -0.04 0.01 -0.01 -0.02 -0.04 -0.01 0.01 -0.08 0.08 0.46 -0.00 -0.14 -0.25 0.16 0.02 -0.07 0.19 -0.00 0.00 -0.02 0.01 0.00 -0.00 -0.00 0.03 -0.06 -0.02 -0.00 -0.00 0.00 -0.07 0.06 -0.12 -0.00 -0.01 -0.03 0.03 -0.03 0.02 0.02 0.02 0.01 0.00 0.05 -0.00 -0.05 -0.06 -0.06 0.25 -0.19 0.28 -0.05 -0.04 -0.01 0.07 -0.10 0.00 -0.00 0.04 -0.10 -0.17 0.01 0.05 0.01 -0.01 0.03 0.10 0.09 -0.02 -0.06 0.07 0.11 0.00 0.01 0.04 -0.01 0.01 -0.03 -0.01 0.02 -0.02 -0.11 0.12 -0.02 0.00 -0.01 0.02 0.01 -0.00 0.02 -0.01 0.01 -0.03 0.01 0.02 0.03 0.02 -0.10 -0.06 -0.06 -0.00 -0.13 0.20 -0.19 0.39 0.10 -0.34 0.12 -0.07 0.13 0.04 -0.13 0.15 0.11 0.23 0.03 0.13 0.14 0.04 0.20 0.03 0.00 0.10 -0.01 0.03 -0.03 0.02 -0.03 0.08 0.03 -0.02 0.06 0.00 -0.01 0.07 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.01 0.01 -0.06 0.06 -0.01 0.00 -0.02 -0.02 0.15 -0.17 -0.03 0.16 -0.18 -0.01 -0.05 -0.00 -0.01 0.01 -0.01 -0.01 0.02 0.01 -0.00 0.01 -0.00 0.00 -0.00 0.01 0.01 0.00 -0.00 -0.01 0.01 -0.01 -0.01 -0.01 0.00 0.00 -0.00 -0.01 0.01 -0.05 0.09 0.01 0.00 0.01 -0.01 0.00 0.01 0.01 -0.01 0.00 0.01 0.00 -0.01 -0.00 0.00 -0.01 0.01 -0.01 0.01 0.04 -0.14 0.21 -0.02 -0.10 -0.06 -0.00 -0.02 -0.03 -0.01 0.01 -0.03 -0.00 0.02 -0.00 0.01 -0.01 -0.00 0.01 -0.01 -0.00 -0.01 -0.00 -0.01 -0.01 -0.00 -0.01 0.05 -0.18 0.28 0.00 -0.00 0.03 -0.00 0.02 -0.04 -0.00 0.01 -0.02 0.10 -0.48 0.65 0.00 0.02 0.01 -0.01 0.01 0.00 0.01 0.01 0.00 0.06 0.01 0.04 -0.00 -0.05 -0.03 0.10 -0.01 0.05 0.04 0.03 0.02 0.01 0.06 0.04 -0.14 -0.08 -0.16 -0.04 0.03 -0.04 -0.08 -0.06 -0.08 -0.03 0.02 -0.01 0.00 -0.01 0.03 0.03 0.01 -0.00 0.10 -0.10 0.22 -0.02 -0.02 -0.00 0.00 0.00 -0.03 0.00 0.04 0.04 -0.12 -0.00 -0.20 0.02 0.02 -0.13 0.03 -0.02 0.01 -0.08 -0.07 0.10 0.05 -0.02 0.13 -0.07 0.04 -0.14 0.02 0.06 0.04 -0.08 -0.12 -0.17 -0.18 -0.05 -0.26 -0.01 0.01 -0.09 0.01 0.06 0.01 0.03 -0.02 0.02 0.04 -0.01 0.00 -0.05 -0.00 -0.03 -0.04 0.01 -0.04 0.05 0.10 0.08 -0.09 0.08 -0.42 0.03 -0.21 0.44 0.04 -0.04 0.19 -0.02 0.04 0.04 0.00 -0.09 -0.03 -0.00 0.01 0.00 -0.05 -0.06 -0.01 0.09 0.05 0.01 -0.02 -0.01 -0.12 -0.17 -0.12 -0.01 0.05 0.02 0.08 0.02 0.06 0.06 -0.10 -0.23 -0.08 0.00 0.03 -0.04 -0.17 -0.14 0.03 -0.04 0.01 -0.03 0.01 -0.00 0.03 0.03 0.01 0.01 -0.14 0.02 0.03 -0.03 -0.01 -0.01 -0.01 -0.01 -0.03 -0.02 0.04 0.05 0.10 0.27 0.08 -0.12 0.06 0.06 0.04 -0.01 0.03 0.27 0.17 -0.04 0.04 -0.07 -0.05 0.13 0.10 0.01 0.02 0.10 0.03 0.11 -0.29 -0.00 -0.13 -0.09 -0.29 0.03 -0.03 0.06 -0.03 0.02 -0.06 0.05 -0.01 0.06 0.07 -0.01 0.05 -0.06 0.01 -0.04 -0.03 -0.00 -0.05 0.05 0.08 0.13 -0.02 0.23 0.17 0.26 0.17 -0.08 0.09 -0.07 -0.03 -0.02 0.13 -0.03 0.00 -0.01 -0.00 0.01 -0.01 0.00 -0.01 -0.01 -0.00 0.02 0.00 0.04 0.00 0.00 0.01 -0.03 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.01 -0.04 0.03 -0.15 -0.00 -0.01 -0.00 0.18 0.01 0.20 -0.07 0.00 -0.08 -0.09 -0.04 -0.07 -0.00 -0.01 0.04 0.10 0.04 0.11 0.09 -0.01 0.13 0.00 -0.00 -0.00 -0.00 0.04 -0.02 -0.01 0.00 -0.00 -0.16 -0.00 -0.17 0.03 0.02 0.01 0.01 -0.02 0.01 0.01 0.02 -0.02 -0.00 -0.00 -0.00 0.01 0.00 0.01 0.01 0.01 0.01 -0.15 0.10 -0.07 -0.08 0.03 -0.18 -0.38 -0.03 -0.42 -0.37 -0.07 -0.40 0.10 0.03 0.11 0.12 -0.03 0.12 -0.00 -0.00 -0.01 -0.03 0.05 -0.08 0.04 -0.00 0.05 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 -0.03 -0.01 -0.00 -0.00 -0.00 -0.02 -0.02 -0.00 -0.03 0.01 -0.02 0.02 0.03 0.11 -0.15 -0.00 -0.07 -0.04 -0.02 -0.06 -0.01 -0.05 -0.05 0.10 0.19 0.13 0.03 -0.00 0.04 0.06 -0.02 -0.02 -0.03 -0.01 -0.03 0.01 0.00 0.01 0.01 -0.00 0.02 0.01 -0.08 0.22 -0.01 0.00 -0.02 -0.02 -0.01 -0.01 0.03 -0.03 -0.04 -0.02 0.15 -0.10 -0.03 -0.00 -0.02 0.02 0.01 0.03 0.11 0.06 0.04 0.05 -0.08 0.07 0.03 0.09 -0.09 -0.02 -0.09 -0.03 0.01 0.23 0.11 0.14 0.12 0.28 0.03 -0.02 0.08 -0.01 -0.04 -0.00 0.06 0.02 0.08 0.06 0.01 0.09 0.00 -0.00 -0.01 -0.00 -0.01 -0.01 -0.04 -0.07 -0.13 -0.18 0.26 -0.51 0.17 -0.03 0.23 -0.05 -0.01 -0.15 0.01 -0.11 0.01 0.00 -0.02 -0.01 -0.00 0.00 0.00 -0.01 -0.01 -0.00 0.01 0.01 0.01 0.01 -0.02 0.08 0.07 -0.02 0.11 0.01 -0.01 -0.04 -0.00 -0.01 -0.01 -0.10 0.19 -0.06 0.01 0.00 -0.01 0.03 -0.10 -0.07 0.00 0.00 0.00 -0.01 -0.00 0.01 -0.00 0.00 -0.01 -0.04 -0.02 0.03 -0.01 0.00 0.01 -0.00 0.00 -0.01 0.04 -0.01 0.00 -0.03 0.06 0.04 -0.02 -0.01 -0.10 0.00 -0.00 -0.00 -0.03 0.06 0.04 0.00 -0.05 -0.12 0.08 0.04 0.05 -0.01 -0.03 -0.01 -0.07 0.14 -0.11 -0.10 0.18 -0.06 0.00 -0.01 0.04 -0.02 -0.03 -0.04 -0.02 -0.00 -0.00 0.01 0.00 0.01 -0.02 0.01 -0.01 0.02 0.01 0.02 0.01 0.05 -0.10 0.24 -0.15 0.58 -0.08 0.01 -0.04 0.12 -0.28 0.48 -0.03 -0.05 -0.01 0.00 -0.00 -0.00 0.01 -0.02 -0.01 -0.00 -0.00 -0.00 0.02 -0.01 0.02 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.01 -0.12 0.22 0.02 -0.00 0.00 -0.00 0.02 -0.02 0.00 0.09 0.05 -0.14 -0.10 -0.12 0.06 0.00 -0.00 0.00 0.13 0.02 -0.19 -0.11 -0.19 0.06 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 -0.02 0.12 0.08 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 -0.01 -0.01 -0.01 -0.01 -0.18 0.27 0.03 -0.15 0.25 0.02 0.27 0.14 0.19 0.06 -0.00 0.28 0.39 -0.18 0.11 0.23 -0.27 0.15 0.00 0.00 0.00 0.01 -0.01 0.04 -0.00 0.00 -0.00 0.01 -0.02 0.03 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -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 -0.00 -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 0.04 0.01 0.05 -0.05 -0.01 -0.05 0.01 -0.00 0.00 0.04 0.01 0.05 -0.06 -0.01 -0.06 0.00 0.00 -0.00 0.01 -0.01 -0.01 -0.00 0.01 -0.00 0.01 0.00 0.01 0.01 -0.01 -0.00 -0.00 0.01 0.00 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.01 0.00 0.00 0.00 -0.02 0.01 0.04 -0.03 -0.02 -0.05 -0.27 -0.04 -0.31 0.31 0.04 0.39 -0.30 -0.05 -0.36 0.37 0.06 0.44 -0.00 -0.00 0.00 0.00 -0.01 0.02 0.01 0.00 -0.01 0.01 0.01 0.02 0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.01 0.00 -0.00 0.01 0.01 -0.00 -0.00 0.00 0.01 0.00 0.00 0.01 -0.04 -0.01 -0.02 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 0.07 -0.01 -0.09 -0.02 -0.03 -0.00 0.07 0.01 0.08 -0.10 -0.02 -0.03 -0.03 0.00 -0.05 0.02 -0.01 0.02 -0.10 -0.00 -0.02 -0.01 0.02 -0.06 0.00 -0.00 -0.00 0.02 -0.03 -0.03 -0.01 0.03 -0.01 0.06 -0.01 0.04 0.04 -0.03 -0.02 -0.02 0.06 0.01 -0.04 -0.04 0.01 -0.00 -0.00 -0.00 0.03 -0.01 0.02 0.00 0.02 0.00 -0.08 0.04 0.17 -0.10 -0.17 -0.26 0.23 0.03 0.37 0.18 0.01 0.20 0.30 0.15 0.47 0.23 0.08 0.27 0.00 -0.00 -0.01 0.02 -0.06 0.11 0.05 0.03 -0.03 0.08 0.02 0.14 -0.00 -0.00 -0.00 -0.00 0.02 0.01 0.00 -0.00 0.00 0.01 0.01 -0.00 0.01 0.01 -0.01 -0.00 0.01 0.00 -0.11 -0.02 -0.07 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.03 -0.03 0.06 -0.01 0.02 0.04 -0.05 -0.03 -0.00 -0.04 -0.01 -0.04 0.04 0.01 0.01 0.02 -0.00 0.03 0.07 -0.04 0.10 0.04 0.00 0.01 0.02 -0.01 0.04 0.00 0.00 -0.00 0.04 -0.05 -0.07 -0.03 0.07 -0.07 -0.03 0.00 -0.02 0.08 -0.07 -0.03 -0.06 0.14 -0.02 -0.07 -0.08 0.03 -0.00 -0.01 -0.00 0.09 -0.04 0.09 0.05 0.02 0.05 0.05 -0.02 -0.01 0.03 0.05 0.08 -0.08 -0.01 -0.12 -0.13 -0.01 -0.14 -0.11 -0.05 -0.17 -0.17 -0.06 -0.21 -0.00 -0.02 0.01 0.12 -0.19 0.44 0.09 0.07 -0.10 0.25 -0.05 0.57 0.00 -0.00 -0.01 0.00 -0.02 -0.01 -0.00 0.00 -0.00 -0.01 -0.01 -0.00 -0.02 -0.02 -0.01 -0.00 0.00 -0.06 0.04 0.07 -0.11 -0.02 0.02 0.04 -0.00 -0.01 0.01 0.14 -0.15 0.02 -0.05 -0.06 0.01 0.03 0.19 0.05 0.04 0.00 0.04 -0.01 -0.00 -0.02 -0.01 0.01 -0.03 0.04 -0.02 0.13 -0.02 -0.01 -0.01 -0.01 0.02 -0.03 -0.05 0.02 -0.03 -0.07 0.07 0.01 -0.03 -0.03 -0.08 0.02 -0.01 0.02 -0.08 0.05 0.07 0.00 -0.11 -0.11 0.08 0.06 0.02 0.01 0.04 0.01 -0.11 0.02 0.05 0.13 -0.31 0.15 -0.00 -0.02 -0.26 0.10 0.08 0.16 0.06 0.00 0.05 0.08 0.03 0.07 0.09 0.01 0.12 0.10 0.06 0.16 -0.01 -0.14 0.18 0.13 -0.09 0.30 -0.16 -0.02 -0.05 0.06 -0.31 0.39 0.05 0.04 0.04 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 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 -0.03 0.02 -0.02 0.05 0.00 -0.00 0.01 0.00 -0.00 0.00 -0.05 0.06 -0.15 -0.01 0.01 -0.02 0.02 -0.02 0.06 -0.00 0.00 -0.01 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.02 -0.12 0.15 -0.01 0.01 -0.02 0.30 -0.31 0.85 0.04 -0.04 0.11 0.00 -0.03 0.03 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.03 0.04 0.00 -0.00 0.01 0.00 -0.01 0.00 0.01 -0.03 0.04 -0.02 0.02 -0.00 0.01 0.01 -0.00 0.00 -0.02 -0.01 -0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.00 0.00 -0.02 0.11 -0.14 0.00 0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.01 0.03 0.00 0.00 0.01 -0.01 0.00 -0.01 -0.01 0.01 -0.03 0.00 -0.01 -0.03 -0.02 0.04 -0.02 -0.01 0.01 0.05 -0.02 -0.02 -0.04 -0.01 -0.00 -0.00 -0.01 -0.01 -0.00 -0.01 0.00 -0.01 -0.01 -0.01 -0.02 0.13 -0.57 0.73 -0.00 0.00 -0.01 -0.06 0.07 -0.18 -0.01 0.02 -0.05 0.02 -0.12 0.14 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.03 -0.04 0.02 0.01 -0.01 -0.02 0.01 0.01 -0.02 -0.01 0.02 0.02 -0.01 -0.00 -0.00 0.03 -0.02 -0.06 0.15 0.12 -0.06 0.03 0.06 0.04 -0.04 0.00 -0.07 -0.01 -0.01 0.04 -0.01 -0.03 0.04 0.01 0.00 0.02 0.00 0.02 0.02 0.02 -0.04 0.03 -0.02 -0.01 0.01 -0.01 0.01 0.00 -0.00 -0.00 -0.01 -0.01 0.01 -0.02 -0.02 0.01 0.01 0.00 -0.02 -0.02 0.01 0.01 0.00 0.00 0.02 0.01 -0.15 0.10 -0.04 0.00 -0.20 0.05 -0.08 0.12 0.59 -0.26 -0.29 -0.45 -0.07 -0.00 0.01 -0.06 -0.06 -0.02 -0.13 0.04 -0.14 -0.11 -0.10 -0.21 -0.02 0.04 -0.04 0.01 -0.01 0.02 -0.02 -0.02 0.03 0.01 -0.05 0.05 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 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.02 0.03 0.00 -0.02 0.03 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 -0.02 0.03 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.02 0.11 -0.14 -0.01 0.01 -0.00 0.00 -0.01 0.00 0.00 -0.01 -0.02 0.01 0.01 0.02 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.01 -0.03 0.12 -0.16 -0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.12 -0.58 0.76 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.01 -0.14 0.06 0.02 0.03 0.09 -0.04 -0.06 -0.13 -0.08 0.27 0.17 0.10 -0.06 -0.08 0.15 0.04 0.03 -0.01 -0.05 0.00 -0.09 -0.01 0.00 -0.02 -0.01 -0.01 0.00 -0.01 -0.01 -0.00 0.03 0.03 0.00 0.00 0.01 0.01 0.01 -0.01 0.01 -0.08 0.12 0.11 -0.01 0.00 0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.01 -0.05 0.02 0.03 0.00 -0.06 -0.03 0.02 0.02 0.00 0.10 -0.19 -0.17 0.29 -0.36 0.07 0.06 0.36 -0.03 -0.04 0.07 0.13 -0.04 -0.09 -0.10 0.02 0.00 0.05 0.04 -0.01 0.06 -0.05 0.01 -0.06 -0.05 -0.03 -0.09 -0.28 -0.09 -0.07 -0.01 -0.00 -0.02 -0.07 -0.01 0.01 -0.02 -0.09 0.03 -0.11 -0.31 -0.19 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 0.02 -0.02 0.02 0.10 -0.04 0.10 0.02 0.00 -0.12 -0.08 -0.04 -0.07 -0.06 0.19 0.03 0.02 -0.01 -0.03 -0.02 -0.12 0.00 0.00 -0.00 -0.02 -0.01 -0.02 -0.03 -0.01 -0.02 0.03 0.04 0.00 0.02 0.01 0.02 0.02 -0.00 0.03 0.08 -0.04 -0.04 -0.01 -0.00 0.00 -0.00 -0.01 0.01 -0.00 0.00 -0.01 -0.05 0.01 0.02 -0.00 -0.06 -0.03 0.02 0.01 0.00 -0.06 0.07 0.05 0.43 -0.42 0.12 0.02 0.45 -0.14 -0.05 0.07 0.08 -0.03 -0.07 -0.07 0.10 0.02 0.15 0.14 0.01 0.18 -0.12 -0.00 -0.14 -0.13 -0.04 -0.18 0.18 0.09 0.02 -0.02 0.00 -0.05 -0.06 -0.01 0.01 -0.01 -0.10 0.04 -0.03 0.06 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 0.00 -0.01 0.01 -0.01 -0.02 0.01 -0.02 0.00 0.00 0.02 0.01 0.00 0.02 0.01 -0.04 -0.02 -0.02 -0.01 0.00 0.00 0.02 0.03 0.00 0.04 -0.05 -0.01 -0.07 -0.05 -0.01 -0.07 -0.01 -0.01 0.00 0.05 0.01 0.06 0.05 0.02 0.06 -0.01 0.00 0.01 0.00 -0.00 0.00 -0.00 0.01 -0.02 -0.01 -0.00 -0.01 0.01 -0.00 -0.01 0.01 0.01 0.02 -0.00 -0.00 -0.00 0.01 -0.01 -0.01 -0.09 0.10 -0.02 -0.00 -0.10 0.03 -0.02 0.00 -0.09 0.01 0.04 0.03 0.31 0.06 0.37 0.34 0.05 0.40 -0.27 -0.05 -0.32 -0.29 -0.03 -0.33 -0.03 -0.01 -0.00 0.03 -0.03 0.10 0.02 -0.00 0.01 -0.03 0.05 -0.10 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 0.01 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.01 0.02 0.01 0.01 0.00 -0.01 0.00 -0.01 -0.00 0.00 -0.01 0.01 0.00 0.01 0.01 0.00 0.01 0.01 -0.00 0.03 -0.01 -0.00 -0.01 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.04 0.04 -0.11 0.00 0.00 0.00 -0.01 0.01 -0.02 0.03 -0.05 0.10 -0.00 0.00 -0.01 -0.00 0.00 -0.00 0.03 -0.03 0.02 0.01 0.02 0.01 -0.00 0.01 0.02 -0.00 -0.01 -0.01 -0.05 -0.01 -0.06 -0.04 -0.00 -0.05 0.04 0.01 0.05 0.03 0.00 0.03 0.01 0.01 -0.00 0.22 -0.21 0.62 0.03 -0.03 0.10 -0.21 0.21 -0.61 0.00 -0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.06 -0.01 -0.07 0.06 0.01 0.07 0.00 -0.00 0.00 0.06 0.01 0.07 -0.05 -0.01 -0.06 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.01 -0.00 0.00 0.01 -0.00 -0.00 0.00 0.01 -0.00 -0.00 -0.01 0.34 0.06 0.42 -0.32 -0.03 -0.39 -0.30 -0.04 -0.36 0.28 0.04 0.32 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.01 -0.11 -0.04 -0.02 -0.04 -0.02 -0.01 0.44 -0.09 -0.14 -0.07 0.05 0.05 -0.01 0.07 -0.00 -0.01 -0.01 0.00 0.12 0.04 0.07 0.00 -0.00 0.01 0.01 0.01 -0.01 -0.01 -0.00 0.01 -0.00 -0.01 0.02 -0.01 -0.01 0.01 0.01 0.01 -0.01 -0.31 -0.04 0.02 -0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.00 0.02 -0.01 -0.01 -0.00 0.02 0.01 -0.00 -0.00 0.00 0.06 0.09 0.06 -0.06 0.03 -0.08 0.10 0.15 0.15 0.01 -0.02 -0.03 -0.01 0.03 0.01 0.02 0.01 -0.01 0.01 -0.01 0.03 -0.00 -0.03 0.01 0.00 0.01 -0.02 -0.46 -0.21 -0.07 0.02 -0.03 0.03 0.02 -0.01 -0.01 -0.02 0.02 -0.00 -0.51 -0.13 -0.03 0.00 0.00 -0.00 -0.01 0.02 0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.02 0.00 0.01 0.00 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 0.01 0.00 0.01 0.00 0.00 0.01 -0.04 -0.01 0.14 0.22 -0.15 -0.21 -0.08 0.19 0.00 0.00 0.00 -0.12 -0.07 0.12 0.10 0.12 -0.10 0.02 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.09 -0.17 -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 -0.02 -0.01 -0.01 0.01 -0.02 -0.02 0.03 0.01 -0.05 0.06 -0.02 0.34 0.10 -0.28 -0.20 -0.34 0.21 -0.11 -0.35 0.12 0.29 -0.01 -0.25 0.03 0.01 0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.02 0.01 0.00 0.01 -0.03 -0.01 0.00 -0.00 0.00 0.01 0.01 -0.00 -0.02 -0.01 -0.00 -0.02 0.01 -0.04 -0.01 0.02 -0.02 -0.03 0.01 0.02 0.02 0.00 -0.00 -0.11 -0.03 0.02 -0.00 -0.00 0.00 0.21 0.07 0.05 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.06 -0.01 0.04 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.06 0.02 0.01 -0.12 0.26 0.13 0.16 -0.11 -0.10 0.00 -0.00 -0.00 0.11 -0.09 -0.07 -0.08 0.11 0.07 -0.09 -0.08 0.00 -0.01 -0.01 -0.01 -0.01 -0.29 -0.22 -0.11 0.21 -0.20 -0.02 0.02 -0.03 -0.02 0.01 -0.01 -0.01 0.00 0.00 0.01 0.01 0.01 0.00 0.01 -0.00 -0.01 0.00 0.00 0.12 0.10 0.05 0.10 -0.33 -0.11 -0.02 -0.42 -0.14 -0.34 0.05 0.12 0.01 0.00 -0.01 -0.00 0.02 0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.02 -0.01 -0.01 -0.03 -0.00 -0.05 -0.13 -0.04 -0.04 -0.03 0.01 0.02 0.03 0.00 -0.00 -0.17 -0.01 -0.01 -0.02 -0.01 0.00 0.33 0.05 0.15 -0.00 -0.00 0.01 -0.00 0.00 -0.00 0.01 0.01 -0.01 0.04 -0.01 0.03 0.01 0.00 -0.01 -0.01 -0.00 0.01 0.07 0.02 0.01 0.07 -0.16 -0.09 -0.10 0.05 0.04 0.00 -0.01 -0.00 -0.04 0.05 0.03 0.05 -0.05 -0.03 0.04 0.05 0.00 -0.01 -0.01 -0.01 -0.08 -0.37 -0.36 -0.17 0.25 -0.28 0.02 -0.03 -0.05 -0.05 0.08 -0.01 -0.02 0.01 0.01 0.02 0.03 0.00 0.01 0.02 -0.01 -0.05 0.02 0.03 0.18 0.15 0.08 -0.03 0.17 0.12 0.07 0.30 0.10 0.21 -0.01 -0.07 0.01 0.00 -0.01 -0.00 0.00 0.00 0.02 -0.03 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.00 -0.01 0.02 0.01 0.01 0.00 0.01 0.01 -0.02 -0.01 0.02 -0.09 -0.00 0.07 -0.06 -0.04 0.00 -0.00 0.00 -0.10 -0.05 0.09 0.07 0.10 -0.08 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.15 0.29 0.09 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.02 -0.02 -0.01 0.01 -0.01 -0.01 0.02 0.00 0.00 0.00 0.01 0.23 -0.25 -0.15 0.09 -0.39 -0.04 -0.08 -0.50 0.14 0.38 -0.08 -0.30 0.01 0.01 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 0.01 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 0.01 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 0.01 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 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 -0.07 -0.02 -0.13 -0.02 0.03 0.00 -0.00 -0.00 0.04 -0.08 -0.04 -0.04 0.12 0.06 0.25 0.17 -0.02 0.00 -0.00 -0.00 0.01 -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 -0.00 0.01 -0.00 0.00 -0.00 -0.00 0.01 0.01 0.01 -0.31 -0.47 -0.04 -0.17 -0.63 -0.17 -0.22 0.11 0.10 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 -0.02 -0.01 0.01 0.01 0.00 0.01 0.03 0.04 -0.04 0.01 -0.08 0.00 -0.06 0.04 0.04 -0.00 -0.00 0.00 -0.05 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 0.03 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 -0.01 -0.00 -0.01 -0.00 0.00 -0.00 -0.12 0.12 -0.09 0.14 -0.15 0.12 0.29 -0.28 -0.21 -0.09 0.41 0.03 -0.10 0.48 0.01 0.32 -0.30 -0.24 0.00 -0.00 -0.00 0.00 0.02 0.00 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -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 0.00 0.01 -0.01 -0.01 -0.14 -0.02 0.00 0.00 0.02 0.01 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.08 0.06 0.06 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.18 -0.07 -0.08 0.01 0.02 0.02 0.03 0.05 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 0.00 -0.00 -0.00 0.27 0.51 0.36 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 -0.00 0.00 0.66 0.11 -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 -0.02 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.05 -0.02 -0.03 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 0.09 0.03 -0.05 -0.04 0.00 -0.00 -0.00 0.00 -0.06 0.04 0.04 0.06 0.03 -0.01 -0.02 -0.05 -0.01 0.00 -0.00 -0.00 0.00 0.01 0.01 -0.01 -0.00 -0.01 0.02 -0.02 0.01 -0.01 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 -0.24 -0.54 -0.10 -0.10 -0.03 0.02 0.72 0.19 -0.18 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.01 0.01 0.02 -0.01 -0.01 -0.00 0.01 -0.01 -0.01 0.00 0.00 -0.00 0.01 0.01 -0.00 0.00 0.01 -0.01 0.00 0.01 -0.00 -0.01 -0.01 -0.02 -0.04 0.04 0.03 -0.01 -0.03 0.01 0.05 -0.02 0.02 0.02 0.00 -0.01 0.02 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 -0.01 -0.01 0.01 -0.01 -0.01 0.00 -0.01 -0.01 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.02 0.06 -0.05 -0.02 -0.06 0.40 -0.43 0.17 -0.39 0.50 -0.22 0.13 -0.08 -0.09 0.00 0.31 -0.02 -0.01 0.05 0.01 0.08 -0.05 -0.06 -0.04 -0.03 -0.02 0.01 0.00 -0.00 -0.02 -0.04 -0.01 -0.06 -0.02 0.01 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 -0.13 0.06 0.04 0.03 -0.01 0.01 0.06 0.00 -0.01 0.02 -0.05 -0.04 0.01 -0.04 -0.04 -0.00 0.00 -0.00 -0.06 0.03 0.01 -0.00 -0.01 0.01 0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.02 -0.04 -0.01 -0.00 0.00 0.00 0.01 -0.00 -0.00 0.11 0.03 0.01 -0.01 -0.00 0.00 -0.01 0.00 0.00 -0.00 -0.00 0.00 0.01 0.01 -0.00 0.00 0.01 0.00 -0.00 -0.01 -0.00 -0.03 -0.02 -0.01 -0.25 -0.14 -0.33 0.37 0.10 0.54 0.09 -0.10 0.05 -0.08 0.10 -0.05 0.01 -0.00 -0.01 -0.00 0.08 -0.00 0.00 -0.02 0.00 0.03 -0.02 -0.02 0.31 0.26 0.16 0.01 0.04 0.01 0.02 0.04 0.00 0.06 0.03 -0.01 -0.25 -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 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 0.00 0.00 -0.00 0.02 -0.02 -0.01 -0.04 0.02 0.03 -0.01 0.05 -0.00 -0.00 -0.00 0.00 0.00 -0.05 0.01 0.03 -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 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.00 -0.02 -0.05 0.05 -0.00 0.04 -0.04 0.04 -0.38 0.26 0.28 -0.04 0.51 -0.02 0.04 -0.47 0.03 0.32 -0.22 -0.24 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 0.01 0.00 0.01 0.00 -0.00 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.05 -0.11 -0.07 0.00 -0.01 0.01 -0.15 0.29 0.12 -0.03 0.05 0.01 -0.03 0.06 0.02 0.01 0.01 -0.00 0.08 -0.03 -0.07 0.01 -0.12 0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 0.01 -0.01 -0.00 0.00 -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 0.28 -0.37 0.05 0.16 -0.28 -0.01 0.23 -0.10 -0.16 -0.00 -0.32 0.05 0.13 -0.38 -0.05 0.22 -0.27 -0.14 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.02 -0.03 -0.00 -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 -0.01 0.15 0.11 0.00 -0.00 -0.00 0.02 -0.07 -0.06 -0.12 0.03 0.05 -0.03 -0.09 -0.06 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 -0.01 -0.01 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.11 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 0.04 -0.01 -0.01 -0.10 -0.10 -0.12 0.04 -0.03 0.02 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 -0.33 -0.54 -0.36 0.00 0.02 0.01 0.01 0.02 0.00 0.01 0.01 -0.00 0.55 0.20 0.07 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 0.01 -0.01 -0.04 0.03 0.04 -0.12 -0.07 -0.02 0.02 0.00 -0.00 -0.01 -0.01 -0.01 -0.01 0.00 -0.06 -0.02 0.02 -0.01 -0.02 -0.09 0.09 0.02 -0.01 -0.01 -0.00 -0.00 0.00 -0.00 -0.01 0.00 0.21 0.21 -0.01 -0.01 -0.00 0.01 -0.00 0.01 0.00 0.03 0.01 -0.00 0.13 0.09 -0.01 0.04 0.04 0.00 0.00 0.00 -0.00 -0.12 -0.04 0.03 -0.01 -0.09 -0.03 -0.05 0.01 0.02 0.00 -0.01 -0.01 -0.03 0.07 0.01 0.04 -0.05 0.09 -0.01 -0.01 0.04 0.14 -0.09 0.11 -0.05 0.03 0.04 -0.00 -0.00 0.00 -0.01 0.02 0.00 0.00 0.01 0.00 0.08 0.06 0.03 0.04 0.04 -0.01 -0.38 -0.64 -0.10 -0.35 -0.18 0.05 -0.08 -0.05 -0.03 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.03 -0.03 0.00 0.01 0.01 -0.01 -0.03 -0.02 0.03 0.01 0.00 -0.00 0.02 0.02 0.04 -0.05 0.02 0.00 0.02 -0.01 -0.03 0.01 0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 0.04 -0.13 -0.06 0.01 0.00 -0.01 0.01 -0.01 -0.00 -0.01 0.00 0.00 0.04 0.04 -0.00 -0.02 0.03 0.02 -0.01 -0.00 0.00 -0.01 0.03 0.02 -0.04 0.01 0.02 -0.02 -0.01 0.00 -0.02 0.03 0.03 -0.01 -0.04 -0.05 0.04 0.05 0.07 -0.18 0.23 -0.19 -0.20 0.14 -0.15 0.03 -0.02 -0.03 -0.01 0.01 -0.01 0.01 -0.04 -0.00 0.00 -0.01 -0.00 -0.02 -0.01 -0.00 0.16 0.53 0.13 -0.23 -0.50 -0.10 0.22 0.08 -0.05 0.16 0.11 0.06 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.01 -0.07 -0.06 0.00 0.00 -0.00 -0.03 -0.08 -0.06 0.07 0.02 0.00 -0.01 0.04 0.03 -0.07 0.08 -0.04 -0.01 0.00 0.00 0.05 -0.02 -0.01 -0.00 -0.00 0.00 -0.01 -0.02 0.00 0.00 -0.01 -0.00 -0.01 -0.01 0.01 -0.01 0.01 0.01 -0.00 0.01 0.01 0.00 0.00 0.00 -0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.06 0.09 0.07 -0.04 -0.06 -0.11 0.14 0.13 0.22 0.31 -0.38 0.31 0.33 -0.24 0.24 -0.04 0.03 0.05 0.01 -0.01 0.02 -0.02 0.06 0.01 -0.01 0.02 0.01 -0.00 0.01 0.01 0.01 0.04 0.01 -0.01 -0.03 -0.01 0.02 0.01 -0.00 0.40 0.29 0.16 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 -0.05 -0.03 -0.01 -0.03 0.00 -0.02 -0.07 -0.05 0.06 0.00 -0.01 0.00 0.03 0.00 0.06 -0.07 0.03 -0.02 -0.01 0.01 -0.04 0.01 0.00 0.00 0.00 -0.00 0.01 0.02 -0.00 -0.03 0.12 0.05 0.01 0.01 -0.01 0.01 -0.01 -0.00 0.00 0.01 0.01 0.01 -0.01 -0.01 0.01 -0.04 -0.02 -0.01 -0.00 0.01 -0.01 -0.05 -0.01 0.05 -0.01 -0.02 -0.01 0.03 0.01 -0.05 0.07 0.06 -0.01 -0.01 -0.05 0.12 0.07 0.21 -0.29 0.35 -0.29 -0.29 0.21 -0.21 0.03 -0.02 -0.04 -0.01 0.00 -0.02 0.01 -0.05 -0.01 0.01 -0.02 -0.01 0.03 0.04 0.03 -0.10 -0.33 -0.09 0.10 0.23 0.05 -0.16 -0.06 0.03 0.32 0.23 0.13 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 -0.05 -0.02 -0.01 -0.00 -0.02 -0.02 0.02 0.00 -0.00 -0.01 0.02 -0.02 0.02 -0.02 0.01 -0.00 -0.05 0.04 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 -0.00 0.25 -0.07 -0.12 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 0.00 -0.24 0.00 0.09 0.07 0.23 0.06 -0.01 -0.00 0.00 0.02 0.18 0.06 -0.18 -0.05 0.04 0.18 -0.22 -0.14 -0.01 0.02 0.02 0.02 0.02 0.02 0.03 0.01 0.07 -0.11 0.13 -0.09 -0.07 0.06 -0.05 -0.01 0.00 -0.00 -0.00 -0.01 -0.01 0.00 -0.01 -0.00 0.01 -0.01 -0.01 0.02 0.02 0.01 -0.15 -0.34 -0.07 0.11 0.45 0.11 -0.37 -0.10 0.10 0.09 0.06 0.04 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.02 0.01 -0.00 -0.00 -0.00 0.05 0.06 -0.05 -0.11 0.06 0.08 0.00 -0.15 0.02 0.00 0.00 -0.00 -0.01 -0.10 0.02 -0.08 0.02 0.07 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.17 0.14 -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 0.01 0.00 0.01 0.00 -0.00 0.00 0.07 -0.07 -0.04 -0.12 0.15 -0.06 0.35 -0.25 -0.24 -0.06 0.45 -0.01 0.01 -0.41 0.05 -0.31 0.16 0.23 0.00 0.00 0.00 -0.01 -0.01 -0.00 -0.00 0.01 0.00 -0.01 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.07 -0.11 -0.12 -0.01 -0.02 0.01 -0.05 0.07 0.07 -0.09 0.13 0.11 -0.02 0.06 0.04 0.00 -0.00 0.00 -0.04 -0.00 0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 0.02 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.04 -0.09 -0.08 0.01 0.01 -0.00 0.00 0.01 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.09 -0.04 -0.04 -0.10 -0.27 -0.39 0.33 0.23 0.56 -0.03 0.03 -0.01 -0.01 0.01 -0.01 0.01 -0.01 -0.01 -0.00 0.01 -0.00 0.00 -0.02 0.00 -0.01 0.01 0.01 -0.10 -0.28 -0.20 -0.02 -0.05 -0.01 -0.01 0.00 0.00 -0.05 -0.02 0.01 -0.13 -0.13 -0.08 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.03 0.03 -0.00 0.00 -0.00 0.09 0.09 -0.09 -0.03 0.03 0.02 0.01 -0.04 0.00 0.00 0.00 -0.00 0.02 -0.12 0.00 -0.08 0.06 0.06 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 0.00 0.01 0.00 0.02 0.14 -0.12 -0.09 -0.23 0.26 -0.12 -0.25 0.18 0.18 0.03 -0.38 0.01 -0.03 0.48 -0.04 0.36 -0.24 -0.27 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.11 -0.00 0.05 0.00 0.02 -0.01 -0.08 -0.10 -0.06 -0.02 0.10 0.08 -0.03 -0.02 -0.06 -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 -0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.07 -0.15 -0.13 -0.02 -0.01 0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 -0.01 0.00 0.00 -0.00 0.01 0.00 0.14 0.10 0.06 0.36 0.30 0.56 0.03 0.02 0.01 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 0.41 0.22 0.11 0.02 0.05 0.01 0.01 -0.00 -0.01 0.07 0.02 -0.02 -0.29 -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 0.05 -0.02 0.00 0.00 0.01 -0.02 0.02 0.05 0.03 0.01 -0.03 -0.02 -0.11 -0.02 -0.11 -0.00 0.00 -0.00 0.03 0.02 0.03 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.02 0.04 0.04 -0.04 -0.03 0.00 0.02 -0.01 -0.01 0.00 0.00 -0.00 0.04 0.01 -0.01 -0.03 -0.02 0.00 -0.01 0.03 0.02 -0.06 -0.05 -0.03 0.58 0.06 0.46 0.24 0.03 0.52 -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 -0.12 -0.07 -0.03 0.03 0.02 -0.00 0.01 -0.06 -0.03 0.16 0.03 -0.04 0.11 0.02 -0.00 0.00 0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.02 0.01 -0.00 0.00 -0.02 -0.01 -0.00 -0.01 -0.01 -0.00 0.01 0.01 0.04 0.01 0.04 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 -0.00 0.11 0.03 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 -0.01 -0.01 -0.14 -0.15 -0.00 0.13 0.04 -0.03 0.00 0.00 -0.00 0.16 0.09 -0.02 -0.13 -0.13 -0.00 -0.07 0.12 0.07 0.01 0.01 0.01 -0.22 -0.04 -0.21 -0.08 -0.03 -0.16 -0.01 0.01 0.00 -0.00 0.02 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.02 0.01 0.00 0.06 -0.19 -0.09 -0.04 -0.44 -0.15 0.62 0.04 -0.19 -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 0.03 0.00 -0.05 0.00 -0.00 0.00 -0.11 -0.07 0.09 -0.05 0.14 0.02 0.09 -0.11 -0.06 -0.00 0.00 0.00 0.09 -0.10 -0.06 -0.04 0.14 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.08 -0.07 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 0.01 0.00 0.01 0.00 0.00 0.00 -0.23 0.15 0.24 0.24 -0.01 0.13 0.34 -0.11 -0.27 0.05 0.44 -0.10 0.06 0.33 -0.10 0.28 -0.06 -0.23 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.07 -0.05 0.00 -0.00 0.00 0.01 0.02 -0.02 0.01 -0.02 -0.00 -0.01 0.02 0.01 0.00 -0.00 -0.00 -0.01 0.01 0.01 0.00 -0.02 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 0.01 0.02 -0.01 -0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.34 0.08 0.57 0.26 0.61 0.27 -0.05 0.01 0.04 -0.00 -0.11 0.02 -0.01 -0.04 0.01 -0.03 -0.01 0.03 0.00 0.00 0.00 0.01 0.02 0.01 0.01 0.02 0.00 0.01 0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.04 -0.06 -0.02 -0.00 -0.01 0.00 0.03 0.04 0.02 -0.00 0.02 0.01 0.02 -0.06 -0.00 0.00 -0.00 -0.00 0.01 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.04 0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.04 -0.04 -0.02 -0.39 0.48 0.32 0.22 0.61 -0.23 -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 -0.02 -0.07 -0.06 -0.00 -0.01 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.12 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 0.25 0.15 0.07 -0.00 -0.02 0.01 -0.09 -0.07 -0.04 0.03 -0.04 -0.04 -0.08 -0.11 -0.03 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 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.19 -0.06 -0.02 0.01 -0.01 -0.01 0.01 0.02 0.00 0.00 0.00 -0.00 0.01 0.02 0.01 0.01 -0.01 -0.01 -0.01 -0.01 -0.00 0.06 0.06 0.03 -0.37 0.02 -0.11 0.35 0.60 0.15 -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 0.03 0.24 0.18 -0.03 -0.07 -0.02 -0.03 -0.07 -0.01 -0.05 -0.02 0.01 -0.24 -0.06 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.02 -0.01 -0.00 0.03 0.01 0.00 0.01 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.02 0.04 -0.02 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.15 -0.07 0.04 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.02 0.01 0.00 0.10 -0.06 -0.06 0.04 0.14 0.04 0.00 0.00 -0.00 0.04 0.16 0.05 0.10 -0.02 -0.04 -0.08 -0.10 -0.01 -0.00 -0.00 -0.00 0.11 0.00 0.07 -0.02 -0.06 0.01 -0.02 -0.00 0.05 0.02 0.04 0.02 -0.00 0.00 0.00 0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.02 -0.01 -0.23 -0.52 -0.10 -0.23 -0.48 -0.10 -0.42 -0.16 0.08 0.02 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.03 0.01 0.00 0.00 -0.00 0.06 -0.11 -0.04 -0.08 -0.01 0.07 0.03 0.09 -0.04 -0.00 -0.00 0.00 0.01 0.17 -0.03 -0.13 0.05 0.10 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.06 -0.11 -0.03 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.03 0.01 -0.01 0.03 0.01 0.29 -0.28 -0.20 0.09 -0.42 -0.02 0.08 -0.49 0.01 0.34 -0.28 -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 -0.02 -0.09 -0.06 -0.00 -0.00 0.00 -0.12 -0.07 -0.04 -0.08 -0.14 -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 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.11 0.23 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 0.23 0.14 0.07 -0.02 0.11 0.11 0.09 0.17 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 -0.39 -0.36 -0.22 0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 0.00 -0.00 -0.58 -0.18 -0.05 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.02 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 -0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.21 -0.24 -0.16 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.22 0.06 0.10 -0.07 0.21 0.10 0.00 0.00 -0.00 0.09 -0.20 -0.10 0.29 -0.08 -0.13 -0.27 0.27 0.19 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 -0.01 -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 -0.27 -0.25 0.01 0.24 0.11 -0.04 -0.35 -0.27 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 -0.02 -0.03 0.02 -0.00 0.00 -0.00 0.23 0.19 -0.22 -0.19 -0.02 0.16 -0.09 -0.21 0.10 0.01 0.01 -0.00 0.10 0.19 -0.11 0.19 0.03 -0.16 -0.00 -0.00 -0.00 -0.01 -0.01 0.00 -0.01 -0.02 -0.00 -0.23 -0.18 0.22 0.01 0.01 0.00 0.02 0.01 -0.00 -0.01 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.09 -0.11 0.00 -0.09 0.23 0.00 0.16 -0.27 -0.09 -0.14 0.28 0.08 0.15 -0.24 -0.09 -0.14 0.28 0.07 0.00 0.00 -0.00 0.00 0.02 0.01 -0.00 -0.02 -0.01 -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 0.02 0.03 -0.02 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 0.01 -0.01 -0.01 -0.00 0.01 -0.00 -0.02 0.01 -0.16 -0.15 0.01 0.00 0.02 -0.01 0.01 0.00 -0.01 -0.00 -0.00 -0.00 0.24 0.14 -0.04 0.20 0.30 0.04 -0.01 -0.01 0.01 -0.15 -0.27 -0.04 -0.28 -0.17 0.03 0.09 0.13 0.02 -0.00 -0.00 -0.00 0.03 -0.00 0.02 0.01 -0.00 0.02 -0.00 -0.00 0.00 -0.00 0.02 0.00 0.00 -0.01 -0.00 -0.01 0.02 0.01 0.01 -0.02 -0.00 -0.00 0.01 0.00 0.00 0.00 0.00 -0.06 -0.44 -0.13 0.09 0.35 0.10 0.37 -0.02 -0.13 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 0.03 0.01 0.00 0.01 -0.00 0.11 -0.21 -0.06 -0.21 0.22 0.14 -0.08 0.31 0.02 -0.00 -0.00 -0.00 0.09 -0.25 -0.04 0.15 -0.19 -0.10 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.05 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 -0.01 0.04 -0.02 -0.01 -0.01 0.01 0.35 -0.16 -0.27 -0.01 -0.44 0.07 0.05 0.26 -0.08 -0.21 0.05 0.17 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 0.01 0.00 0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 -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 -0.16 -0.46 0.32 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.04 0.04 0.00 0.01 -0.01 0.05 0.51 -0.45 -0.00 0.00 0.01 0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.09 0.05 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 0.00 -0.00 0.02 0.03 0.01 0.03 0.04 0.00 0.00 -0.00 -0.00 -0.02 -0.03 -0.00 -0.03 -0.02 0.00 0.01 0.01 0.00 -0.00 -0.00 -0.00 0.30 -0.06 0.21 -0.03 -0.08 0.01 0.04 -0.05 0.10 0.05 0.00 0.03 -0.01 0.01 0.01 0.01 0.00 0.00 -0.00 -0.00 0.00 0.01 -0.01 -0.01 0.01 0.00 -0.00 0.01 -0.03 -0.02 0.01 0.05 0.01 0.04 -0.01 -0.02 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 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 0.02 0.03 -0.03 -0.02 0.01 0.01 0.56 0.60 0.19 -0.34 -0.08 0.40 -0.00 -0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.06 0.02 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.33 0.53 -0.47 -0.51 0.24 0.26 -0.03 -0.03 -0.01 0.02 0.00 -0.02 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 -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 -0.07 -0.01 0.06 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.25 0.42 -0.37 0.64 -0.32 -0.32 -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 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.07 0.04 -0.04 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.00 0.00 -0.34 -0.37 -0.13 -0.53 -0.11 0.66 0.00 0.01 -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 -0.03 -0.07 0.03 0.00 0.00 -0.00 -0.00 0.00 0.00 0.02 0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 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 0.30 0.83 -0.37 -0.00 -0.00 0.00 -0.20 -0.01 0.17 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 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.05 0.00 -0.04 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.02 -0.05 0.02 -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 -0.01 0.00 0.01 -0.01 -0.02 0.01 -0.54 -0.02 0.45 -0.03 -0.00 0.02 0.21 0.60 -0.27 0.00 -0.00 -0.00 -0.08 0.02 0.03 -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 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -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 -0.07 0.02 0.03 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 -0.04 -0.00 0.04 -0.00 -0.00 0.00 0.03 0.07 -0.03 -0.00 0.00 0.00 0.75 -0.22 -0.34 0.03 -0.01 -0.01 -0.07 0.46 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 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 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 0.00 0.00 0.00 -0.06 -0.00 0.05 -0.00 -0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.08 0.23 -0.10 0.04 0.00 -0.03 0.73 0.02 -0.61 0.03 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 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.05 0.00 0.04 0.00 0.00 -0.00 0.01 0.00 -0.01 -0.02 -0.06 0.02 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.01 -0.01 -0.04 0.02 0.54 0.02 -0.44 -0.08 -0.00 0.06 0.21 0.61 -0.27 -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 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.04 -0.01 -0.02 0.00 -0.00 -0.00 0.02 -0.00 -0.01 0.01 -0.07 -0.03 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.03 0.00 -0.02 -0.00 -0.00 0.00 0.01 0.02 -0.01 0.00 -0.00 -0.00 -0.43 0.12 0.19 -0.18 0.05 0.08 -0.11 0.77 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 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 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 -0.08 0.02 0.03 0.00 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.11 0.03 0.05 0.85 -0.26 -0.39 -0.02 0.15 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 0.00 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 0.03 -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 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.12 0.05 0.06 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.38 0.69 0.59 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.07 0.03 0.04 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 -0.00 -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 0.80 -0.38 -0.43 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.05 0.10 0.09 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 0.99994 0.00709 0.00774 -0.00706 0.99997 -0.00372 -0.00776 0.00367 0.99996 asymmetric 1 0.01045 0.00511 0.00450 0.21772 0.10653 0.09371 712549.4 23.16 27.46 50.76 55.21 70.10 73.12 104.40 120.78 141.97 148.60 184.22 217.99 241.65 256.52 291.27 367.33 383.18 386.83 435.12 475.82 484.41 514.95 545.34 567.80 571.17 601.32 609.24 659.13 680.33 709.17 740.21 811.85 831.54 916.20 927.52 936.01 949.19 972.81 989.26 1014.23 1037.65 1057.65 1073.08 1168.47 1182.00 1199.07 1211.15 1218.37 1239.47 1265.72 1267.55 1279.02 1302.20 1360.78 1381.40 1391.39 1397.27 1416.69 1473.94 1478.65 1522.64 1547.43 1572.58 1595.69 1633.45 1646.42 1679.90 1708.27 1721.91 1737.00 1758.26 1771.56 1792.39 1842.62 1844.48 1849.80 1864.09 1899.75 1921.40 1931.82 1978.78 2016.91 2029.67 2060.76 2093.29 2113.89 2126.75 2145.06 2183.23 2204.32 2278.74 2320.17 2324.77 2343.64 2433.19 4417.97 4428.38 4499.87 4505.82 4563.35 4592.80 4595.24 4602.43 4612.14 4616.15 4618.90 4674.30 4689.28 0.271396 0.293831 0.294776 0.215461 -2653.537349 -2653.514913 -2653.513969 -2653.593283 184.382 83.598 166.931 0.000 0.000 0.000 0.889 2.981 43.924 0.889 2.981 36.246 182.605 77.637 86.761 1 0.593 1.986 7.065 2 0.593 1.986 6.727 3 0.594 1.982 5.508 4 0.594 1.982 5.342 5 0.595 1.978 4.869 6 0.595 1.977 4.785 7 0.599 1.967 4.083 8 0.601 1.960 3.796 9 0.604 1.950 3.480 10 0.605 1.947 3.391 11 0.611 1.925 2.975 12 0.619 1.901 2.653 13 0.625 1.882 2.458 14 0.629 1.869 2.346 15 0.639 1.836 2.111 16 0.666 1.754 1.694 17 0.672 1.735 1.620 18 0.673 1.730 1.604 19 0.694 1.669 1.403 20 0.713 1.614 1.257 21 0.717 1.602 1.228 22 0.733 1.559 1.131 23 0.749 1.515 1.043 24 0.762 1.482 0.983 25 0.763 1.477 0.974 26 0.781 1.431 0.899 27 0.786 1.419 0.880 28 0.816 1.343 0.772 29 0.830 1.310 0.730 30 0.849 1.266 0.676 31 0.870 1.218 0.623 32 0.920 1.109 0.515 33 0.934 1.079 0.489 0.784805e-99 -99.105238 -228.198244 0.534585e+26 25.728017 59.240948 0.880025e+10 9.944495 22.898045 0.100000e+01 0.000000 0.000000 0.326301e+09 8.513618 19.603330 0.186168e+08 7.269904 16.739573 6 octanol ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8085 -5.1452 -1.6048 5.4499 -185.0942 -167.8890 -181.6136 -0.0896 -1.6776 -2.6229 -6.8952 10.3099 -3.4147 -0.0896 -1.6776 -2.6229 7.5052 -27.1299 -26.1497 3.3593 -121.7829 -11.4840 -29.9644 -2.8993 13.6465 -19.8480 -10121.5575 -3774.9395 -2413.3154 126.2806 -261.5732 -10.2558 11.6654 -127.1798 44.7527 -2389.6189 -2161.6554 -987.4034 -30.0510 66.3232 -44.6066 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -2653.8087446 8.549E-9 2.378E-6 0.2713957 0.2938314 -2653.5149132 -2653.513969 -2653.5932832 -5.6196673,6.6274066,-1.0077392,-0.8465182,0.3259372,-3.4671094 C01 [X(C17H13Cl3N4S1)] 0.7953711 -1.4236794 1.3921225 -0.1178559 0.0702514 -0.0728974 0.0727165 -0.3671465 0.4087333 -0.1052218 0.3836497 -0.6954495 -0.1690197 -0.0996743 0.1879923 -0.1436767 -0.4375946 0.4515478 0.2514188 0.4494697 -0.822132 -0.709766 0.5592027 -0.0017561 0.5142571 -0.5605734 0.0274227 -0.0044438 0.0329069 -0.1348201 -0.903032 0.3616156 0.1584325 0.3090202 -0.3862651 0.1065618 -0.0359224 0.1143531 -0.1735221 -0.4387827 0.0022938 -0.2423839 0.1630838 -0.2787518 0.1546262 -0.4771222 0.1593845 -0.425137 -1.5541592 0.7277306 0.1181252 1.2570906 -1.8086294 -0.1877184 0.1053541 -0.1405807 -0.3813257 -0.703693 0.1162492 -0.0622403 0.112507 -0.3069783 -0.0561736 0.253538 -0.0586313 -0.1337671 -0.6907 0.0635128 -0.0284865 0.1454713 -0.4094251 0.1174176 -0.1737195 0.0578072 -0.8372912 0.2484342 -0.1322297 0.2264983 -0.0456557 0.28879 -0.1240737 0.3534906 -0.0070144 0.5220586 0.4689726 0.2637673 -0.1425805 0.3045607 0.2149046 -0.1112869 -0.0267203 -0.1191249 0.2080969 1.5768767 -0.6368332 0.0066664 -1.2759044 1.4990706 0.2665692 0.0002796 0.1775818 0.0442705 -0.1405093 0.0091438 -0.1017628 -0.001435 0.0278735 -0.1413698 -0.2056298 -0.0902754 0.0302967 -0.0961944 -0.0043978 -0.0486891 -0.0955378 0.072207 0.016273 -0.045331 -0.0183185 -0.0213084 -0.103814 -0.0632754 -0.0737448 -0.0347126 -0.0247706 -0.0285843 -0.0354771 0.0425233 0.0190378 1.0796685 -0.8107434 -0.1562604 -0.822866 0.8326542 0.3235743 -0.0125244 0.162156 -0.0833708 -0.1322881 -0.0518435 -0.0094693 -0.076141 -0.2376943 0.1659635 0.0036559 0.1806384 -0.1943954 -0.1454495 -0.0482437 0.0505881 -0.0696022 -0.0561868 0.0948901 0.0952407 0.0613863 -0.3291358 0.6235083 -0.1319397 0.3541801 -0.3144828 0.1779995 -0.1817984 0.2540631 -0.146082 0.3753753 -0.0809785 0.0435578 0.0292164 0.0128027 0.1659988 -0.6176257 0.2456543 -0.7060823 0.9403124 -0.2328948 0.0591359 0.1060756 0.1328444 -0.1999038 -0.1588774 -0.1946404 0.0569099 0.027467 0.0735376 0.1002335 -0.2993749 0.143374 0.5729291 -0.6414832 -0.33491 -0.6163564 1.0712133 -0.194083 0.0910814 -0.0153453 0.1224578 -0.2308956 0.05591 -0.0488259 0.0588194 -0.1758211 -0.1339888 0.0488867 -0.0753322 0.0731815 -0.1956388 0.0029713 -0.0221468 -0.0371341 0.0212891 0.8404735 -0.7626285 -0.0004698 -0.7494449 0.6088099 -0.0360494 0.0173038 -0.0609939 0.0163229 0.4525143 -0.1569671 -0.1985483 -0.1113651 0.0803385 -0.0576504 -0.1937125 -0.0564918 0.4651648 0.0459119 0.0743719 -0.0826628 0.1053161 -0.0214776 0.0188597 -0.0514649 -0.0749707 0.0494385 -0.0090593 -0.0249808 0.0073858 0.0401049 0.1441387 -0.0262915 -0.0404493 0.0033942 0.0335161 -0.0653384 0.0296029 -0.0119588 -0.0301113 0.0133679 0.0918388 0.0256003 0.0566868 0.0535335 0.0363361 -0.0536967 0.0541644 -0.1015012 -0.0105202 -0.0707743 0.0603001 -0.0214377 0.0024823 0.1593784 0.0330418 0.0131367 0.0562597 -0.0713321 0.0286605 0.0101851 0.0363923 0.1006068 0.1296593 0.0490817 0.0847755 0.0554137 0.0810197 -0.0283604 0.0784882 -0.0413963 0.002855 0.1409086 0.0362262 0.0716619 0.031743 0.1072207 -0.0308946 0.0919123 -0.0379633 0.0192859 0.1684667 0.0468923 0.0100276 0.0374867 -0.0244997 0.0192642 0.0255885 0.0331041 0.1187212 0.1455608 0.0261338 0.0208664 0.0408687 0.1927763 0.0176582 0.0042877 0.0295622 0.0726002 0.0840688 0.0482392 0.0641387 0.0473533 0.1407059 0.0103755 0.0720883 0.0154234 0.0419716 0.1028261 0.0437109 0.0552676 0.0290489 0.1501683 0.006086 0.0510295 0.0135746 0.0824018 0.1275768 0.0584768 -0.0135896 0.0449285 0.0943606 0.0709401 -0.0109566 0.0785717 0.0584731 0.1169274 0.0150138 0.0183532 0.0205456 0.1629499 0.042868 0.0197394 0.028558 0.0306848 381.6904834|-74.5868897|384.5751465|-40.8610989|-49.8930204|380.9892252 -0.000003666 -0.000000483 -0.000000674 0.000003644 -0.000000266 0.000003565 -0.000000670 0.000001988 -0.000003156 -0.000002333 -0.000001566 0.000000909 -0.000001204 -0.000004326 -0.000003287 0.000002006 -0.000003494 0.000004864 0.000000975 0.000006418 -0.000002385 -0.000001333 -0.000001805 -0.000004239 -0.000002944 -0.000000706 0.000000697 0.000000983 -0.000001475 0.000003817 -0.000001956 0.000002328 -0.000006116 -0.000000777 -0.000001327 0.000002416 0.000000121 -0.000001449 0.000002535 -0.000000794 -0.000001292 0.000003475 -0.000003105 0.000003121 -0.000004913 0.000002175 -0.000001180 0.000003084 0.000001527 -0.000000486 0.000001870 0.000002035 0.000009241 0.000000251 0.000000477 -0.000002393 -0.000000438 -0.000000771 -0.000000873 -0.000001193 0.000001624 -0.000000180 0.000003799 -0.000001929 0.000001692 -0.000001929 0.000001272 -0.000000036 -0.000001953 0.000000405 0.000000206 -0.000000295 0.000001856 0.000000530 -0.000002947 -0.000001743 -0.000000204 -0.000000730 0.000000069 -0.000001349 -0.000003129 -0.000002376 -0.000000610 0.000002349 -0.000001696 -0.000001780 0.000001959 0.000000662 -0.000000637 0.000002587 0.000000298 -0.000000714 0.000002208 0.000002069 -0.000000585 0.000003299 0.000002019 -0.000000455 0.000003043 -0.000000002 0.000000982 -0.000004088 0.000001222 0.000000142 0.000000092 -0.000002179 0.000000220 -0.000002304 0.000001816 0.000001044 -0.000001052 0.000002224 0.000001761 -0.000001991 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:-1.454,-.4401,3.5851;4.2544,1.8261,-3.7308;-4.2906,3.3655,.9575;1.6789,-2.7012,.9488;-1.8847,-1.9452,-.3868;.2871,-.4461,1.0696;-1.4283,-1.781,-1.6557;-3.5523,-1.036,-1.4701;-1.0409,-2.5264,.6425;3.0011,-1.4389,1.2165;.2213,-1.7003,.8931;3.3147,-.6246,-.0106;3.9465,-1.2131,-1.1119;2.9863,.7324,-.0703;-.8244,.4063,1.0509;4.24,-.4725,-2.253;3.2753,1.4919,-1.2028;-3.1507,-1.4948,-.2956;-1.6923,.547,2.1438;-1.0318,1.2395,-.0579;3.8947,.8755,-2.2834;-2.7503,1.4505,2.1297;-2.0882,2.1382,-.0994;-2.9403,2.231,.9972;-2.4636,-1.2318,-2.2658;-.7851,-3.5464,.3524;-1.6225,-2.572,1.5653;3.8599,-2.0386,1.5255;2.6952,-.8129,2.054;4.2104,-2.2652,-1.0845;2.4922,1.2022,.7707;4.7286,-.9352,-3.1014;3.0154,2.5424,-1.2422;-3.7126,-1.5127,.625;-.3581,1.1515,-.9012;-3.4098,1.5336,2.9832;-2.2475,2.7544,-.9749;-2.4339,-.9652,-3.3112; Gaussian 16 22-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:-1.454,-.4401,3.5851;4.2544,1.8261,-3.7308;-4.2906,3.3655,.9575;1.6789,-2.7012,.9488;-1.8847,-1.9452,-.3868;.2871,-.4461,1.0696;-1.4283,-1.781,-1.6557;-3.5523,-1.036,-1.4701;-1.0409,-2.5264,.6425;3.0011,-1.4389,1.2165;.2213,-1.7003,.8931;3.3147,-.6246,-.0106;3.9465,-1.2131,-1.1119;2.9863,.7324,-.0703;-.8244,.4063,1.0509;4.24,-.4725,-2.253;3.2753,1.4919,-1.2028;-3.1507,-1.4948,-.2956;-1.6923,.547,2.1438;-1.0318,1.2395,-.0579;3.8947,.8755,-2.2834;-2.7503,1.4505,2.1297;-2.0882,2.1382,-.0994;-2.9403,2.231,.9972;-2.4636,-1.2318,-2.2658;-.7851,-3.5464,.3524;-1.6225,-2.572,1.5653;3.8599,-2.0386,1.5255;2.6952,-.8129,2.054;4.2104,-2.2652,-1.0845;2.4922,1.2022,.7707;4.7286,-.9352,-3.1014;3.0154,2.5424,-1.2422;-3.7126,-1.5127,.625;-.3581,1.1515,-.9012;-3.4098,1.5336,2.9832;-2.2475,2.7544,-.9749;-2.4339,-.9652,-3.3112; oldchk=/home/paulapla/almacen/ADAMA/censo_results/imibenconazole_cis/octanol/CO #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_cis CONF16 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 2729.5206779531 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 -0.0508614001 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 9.552180 0.000000 5.425266 9.867433 0.000000 4.677261 7.002057 8.511080 0.000000 4.269297 7.943181 5.983211 3.880027 0.000000 3.059332 6.629142 5.957846 2.652719 3.014201 0.000000 5.409682 7.043468 6.442613 4.157540 1.358453 3.485950 0.000000 5.505707 8.616691 5.080454 5.999101 2.186551 4.641018 2.258493 0.000000 3.630716 8.130803 6.736020 2.742520 1.452337 2.504742 2.446932 3.604370 0.000000 5.143524 6.058636 8.736039 1.847533 5.167085 2.893642 5.290272 7.094220 4.224940 0.000000 3.411971 7.076876 6.784084 1.768960 2.476604 1.268318 3.037155 4.501804 1.529158 2.810764 0.000000 5.975205 4.552930 8.642784 2.812202 5.377669 3.219406 5.151669 7.032416 4.797306 1.505714 3.397457 0.000000 7.198920 4.023746 9.648596 3.406331 5.921575 4.328748 5.432047 7.509468 5.447619 2.523121 4.258454 1.399433 0.000000 5.869663 4.025382 7.806559 3.812807 5.567488 3.158104 5.321630 6.916668 5.229352 2.524025 3.806780 1.397456 2.406658 0.000000 2.744966 7.118678 4.558471 3.991639 2.953096 1.400880 3.531938 3.984564 2.968872 4.250563 2.357187 4.395663 5.482902 3.985644 0.000000 8.155067 2.732682 9.889717 4.666694 6.569876 5.163785 5.847930 7.851743 6.363139 3.808693 5.249283 2.430563 1.391698 2.790606 6.110322 0.000000 7.001571 2.731570 8.088171 4.975897 6.253380 4.224680 5.748073 7.285406 6.179031 3.810200 4.889726 2.429485 2.788537 1.393845 4.802615 2.427393 0.000000 4.364757 8.812752 5.147070 5.131126 1.346780 3.844759 2.213207 1.323332 2.528913 6.335194 3.581293 6.529887 7.149538 6.532546 3.292223 7.713498 7.143949 0.000000 1.763133 8.456363 4.012780 4.831442 3.556926 2.461337 4.463733 4.361777 3.481899 5.179944 3.205675 5.575262 6.744868 5.179362 1.402589 7.453998 6.063712 3.499470 0.000000 4.033700 6.463630 4.021219 4.887762 3.313358 2.419070 3.440033 3.677683 3.830502 5.006263 3.334280 4.729591 5.648894 4.050001 1.402389 5.961603 4.463749 3.467419 2.400636 0.000000 8.048498 1.768619 9.148834 5.305654 6.704855 5.099334 5.982081 7.731298 6.670345 4.290039 5.497160 2.784328 2.395336 2.396550 5.797232 1.391838 1.389723 7.694606 7.135955 5.418073 0.000000 2.715351 9.140730 2.722820 6.184525 4.314286 3.734570 5.149716 4.447956 4.577082 6.500909 4.504166 6.758034 7.902549 6.185832 2.441959 8.471691 6.885818 3.836341 1.391393 2.789860 7.997619 0.000000 4.541543 7.315314 2.733743 6.221698 4.098613 3.699645 4.268241 3.754738 4.837976 6.358397 4.588420 6.068983 6.976740 5.265755 2.433099 7.176321 5.513811 3.790319 2.778584 1.387605 6.493032 2.424904 0.000000 4.005166 8.618681 1.764050 6.757611 4.524464 4.193838 5.041847 4.139508 5.134840 6.986914 5.045998 6.949440 7.983629 6.205632 2.794516 8.332361 6.634677 3.949399 2.389160 2.395530 7.701704 1.388476 1.391796 0.000000 5.989870 7.525196 5.904388 5.445441 2.091539 4.394103 1.321200 1.362621 3.486836 6.483257 4.172138 6.232409 6.513170 6.195134 4.046026 6.746429 6.440698 2.103037 4.816902 3.610014 6.698407 5.157224 4.023812 4.781757 0.000000 4.532863 8.422213 7.773628 2.672337 2.078353 3.358023 2.750128 4.157078 1.090909 4.418611 2.171032 5.047486 5.475103 5.719345 4.014163 6.441170 6.655060 3.197658 4.559373 4.809864 6.957131 5.656002 5.849604 6.199984 3.876839 0.000000 2.941585 9.051489 6.537731 3.360875 2.066942 2.900325 3.322372 3.911126 1.091725 4.773192 2.147361 5.536341 6.326710 5.902123 3.125943 7.304458 6.940086 2.637912 3.172915 4.184641 7.558871 4.215579 5.017393 5.012819 4.144932 1.766853 0.000000 5.919038 6.536083 9.795815 2.351280 6.055305 3.938154 6.176737 8.057299 5.003558 1.092089 3.708627 2.157840 2.764882 3.314873 5.305309 4.107807 4.499975 7.263670 6.155886 6.097737 4.795944 7.498973 7.447623 8.046864 7.416980 5.022547 5.508437 0.000000 4.438393 6.546722 8.213598 2.412422 5.311848 2.627302 5.630532 7.176406 4.345908 1.089390 2.873232 2.163715 3.427620 2.642991 3.857577 4.588260 4.031766 6.337233 4.594335 4.750094 4.806509 5.897708 6.018973 6.491655 6.741615 4.741340 4.687837 1.771495 0.000000 7.564456 4.872723 10.399058 3.276166 6.143279 4.831255 5.688251 7.868898 5.534145 2.727563 4.488070 2.155683 1.084970 3.392991 6.086567 2.140107 3.873483 7.443222 7.291878 6.388859 3.376540 8.519908 7.748110 8.699511 6.856083 5.353653 6.413883 2.643093 3.775534 0.000000 5.117696 4.874224 7.121875 3.991188 5.513970 2.769223 5.491593 6.824009 5.138263 2.726388 3.687379 2.150357 3.390101 1.082617 3.422340 3.873190 2.142794 6.344570 4.452526 3.620314 3.376534 5.421521 4.755399 5.533711 6.301155 5.784946 5.639748 3.597688 2.397682 4.291424 0.000000 9.120223 2.871502 10.784942 5.368810 7.219768 6.112488 6.380667 8.440652 7.059419 4.677852 6.071000 3.413024 2.155719 3.873494 7.062387 1.082898 3.406981 8.382633 8.422354 6.868354 2.154793 9.433439 8.057717 9.253904 7.246638 7.010593 8.049408 4.835309 5.543245 2.470914 4.956073 0.000000 7.223092 2.870831 7.674158 5.837943 6.699347 4.660278 6.213614 7.482735 6.760000 4.679311 5.510606 3.411184 3.871411 2.156415 4.956351 3.407433 1.082880 7.430712 6.132567 4.413569 2.153073 6.767935 5.245583 6.370366 6.731364 7.352566 7.453068 5.418378 4.714371 4.956348 2.474130 4.299433 0.000000 3.874763 9.674424 4.923592 5.530375 2.133540 4.163320 3.239088 2.154642 2.857596 6.740151 3.947495 7.111636 7.859303 7.099269 3.493625 8.521045 7.822954 1.078732 3.260438 3.902320 8.487248 3.459894 4.061156 3.840684 3.161588 3.574982 2.524810 7.643993 6.602430 8.140193 6.774371 9.245186 8.074416 0.000000 4.884776 5.453145 4.880686 4.734391 3.490662 2.617675 3.211535 3.913030 4.046699 4.741202 3.418759 4.175718 4.915797 3.471437 2.140917 5.060255 3.661662 3.894657 3.378949 1.082988 4.480221 3.872810 2.147115 3.381896 3.460510 4.881009 4.641799 5.818676 4.681314 5.707705 3.304841 5.921897 3.664841 4.547557 0.000000 2.843068 10.193264 2.869690 6.925729 5.077849 4.609561 6.035859 5.143375 5.251077 7.283992 5.292574 7.670625 8.855996 7.132693 3.418814 9.484704 7.887533 4.470882 2.151219 3.871573 9.029092 1.081738 3.407942 2.156577 6.007790 6.294161 4.696877 8.230086 6.606113 9.436277 6.311776 10.457024 7.755872 3.864267 4.954504 0.000000 5.623913 7.122644 2.877766 6.991446 4.750101 4.565879 4.658729 4.039085 5.653166 7.066449 5.424856 6.579189 7.357045 5.683311 3.412142 7.357541 5.669838 4.396894 3.860968 2.147966 6.555073 3.404645 1.082398 2.154782 4.195480 6.603078 5.934079 8.156362 6.806704 8.180027 5.284126 8.173176 5.273980 4.786891 2.478883 4.302032 0.000000 6.985381 7.259578 6.358014 6.170638 3.132767 5.183150 2.101758 2.155386 4.473214 7.089779 5.026645 6.637528 6.753419 6.539485 4.847669 6.775202 6.563368 3.144554 5.709092 4.172710 6.670539 5.961541 4.479648 5.388453 1.079327 4.775301 5.198116 8.009910 7.424106 7.127101 6.754783 7.165642 6.802911 4.174810 3.820737 6.842217 4.396421 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:2.7044,-1.9959,-1.908;-5.1751,2.945,.2704;4.6366,2.9459,-.7771;-1.4288,-2.9667,.0544;1.3696,-1.1831,2.065;.1176,-.9352,-.6657;.4666,-.452,2.7689;2.5537,.358,3.0668;.9489,-2.3123,1.2543;-2.401,-2.2018,-1.3179;-.0195,-1.9013,.1445;-3.0911,-.9217,-.9273;-4.164,-.9381,-.029;-2.6775,.3032,-1.4577;1.2109,-.0593,-.6614;-4.8091,.2379,.3421;-3.3131,1.4913,-1.1012;2.6065,-.685,2.2541;2.4504,-.3886,-1.2293;1.045,1.243,-.1682;-4.3693,1.4423,-.1994;3.5018,.5215,-1.2758;2.0836,2.1628,-.1919;3.3052,1.789,-.7441;1.225,.4598,3.3512;.497,-3.0626,1.9046;1.8408,-2.7493,.8011;-3.1229,-2.9795,-1.5761;-1.7263,-2.0602,-2.1614;-4.5007,-1.8793,.393;-1.8455,.3345,-2.1498;-5.6383,.2171,1.0383;-2.9851,2.4368,-1.5148;3.4824,-1.0999,1.7806;.0869,1.5139,.2579;4.4504,.2393,-1.7126;1.9442,3.1551,.2175;.8104,1.2181,3.9978; 0.2177163 0.1065250 0.0937098 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= 1.02D-06 NBF= 660 NBsUse= 658 1.00D-06 EigRej= 5.66D-07 NBFU= 658 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= 672 672 672 672 672 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.80874455971 -2653.80874455943 0.000000000286 -2653.80874456 2 2.646223488418e+03 -1.171995833557e+04 3.690464226614e+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. PT1762.600S 2021-07-22T22:42:04.000 -101.56623 -101.56097 -101.55746 -88.87159 -14.41415 -14.34943 -14.32943 -14.31752 -10.27386 -10.25071 -10.24788 -10.24599 -10.24324 -10.24080 -10.23680 -10.22806 -10.21292 -10.20151 -10.19509 -10.19417 -10.19129 -10.18801 -10.18724 -10.18524 -10.18391 -9.48094 -9.47552 -9.47204 -7.95802 -7.24546 -7.24004 -7.23644 -7.23585 -7.23539 -7.23038 -7.23008 -7.22699 -7.22664 -5.92170 -5.91748 -5.91269 -1.09562 -0.97407 -0.92005 -0.90793 -0.89699 -0.87948 -0.85800 -0.85240 -0.83732 -0.81134 -0.77493 -0.76266 -0.75975 -0.73940 -0.73269 -0.67519 -0.64159 -0.63436 -0.62739 -0.62459 -0.61510 -0.59211 -0.57058 -0.55744 -0.52681 -0.51945 -0.50844 -0.50054 -0.49073 -0.48744 -0.46805 -0.46306 -0.46043 -0.45127 -0.44580 -0.44024 -0.43492 -0.43175 -0.43038 -0.42119 -0.41485 -0.40368 -0.39555 -0.39057 -0.38036 -0.37393 -0.36539 -0.35482 -0.35252 -0.34524 -0.33544 -0.33222 -0.33073 -0.32378 -0.32093 -0.31016 -0.30186 -0.29783 -0.28379 -0.27162 -0.26837 -0.25663 -0.24882 -0.23299 -0.04590 -0.03687 -0.03265 -0.02525 -0.02292 -0.01466 -0.01161 -0.00026 0.00528 0.00869 0.01141 0.01533 0.01781 0.02434 0.02678 0.02945 0.03277 0.03618 0.04081 0.04378 0.04913 0.05132 0.05174 0.05648 0.06114 0.06343 0.06790 0.06923 0.07170 0.07355 0.07829 0.08274 0.08568 0.09005 0.09311 0.09525 0.09867 0.10086 0.10366 0.10510 0.10833 0.11003 0.11632 0.11790 0.12297 0.12479 0.12771 0.12864 0.13352 0.13504 0.13725 0.13828 0.14324 0.14465 0.14621 0.15153 0.15371 0.15777 0.16082 0.16304 0.16707 0.16787 0.17128 0.17263 0.17697 0.18013 0.18137 0.18563 0.18751 0.18772 0.18931 0.19078 0.19603 0.19763 0.20160 0.20334 0.20543 0.20627 0.21425 0.21457 0.21572 0.21669 0.21829 0.22359 0.22769 0.22924 0.23042 0.23268 0.23502 0.23753 0.23994 0.24030 0.24374 0.24716 0.24837 0.24968 0.25327 0.25669 0.26204 0.26244 0.26483 0.26787 0.27032 0.27458 0.27660 0.28251 0.28451 0.28549 0.28896 0.29242 0.29423 0.29835 0.29924 0.30178 0.30592 0.30966 0.31056 0.31247 0.31815 0.32323 0.32347 0.32865 0.32933 0.33477 0.33608 0.34026 0.34424 0.34915 0.35729 0.36016 0.36445 0.37070 0.37336 0.37702 0.37767 0.38746 0.39762 0.40594 0.40969 0.42321 0.42872 0.43440 0.43822 0.44255 0.44820 0.45421 0.45949 0.46067 0.46334 0.47122 0.47374 0.48492 0.48786 0.49035 0.50051 0.50442 0.52137 0.52293 0.52766 0.54514 0.54974 0.55457 0.55651 0.56624 0.56963 0.57830 0.58215 0.58502 0.58721 0.58786 0.59470 0.60484 0.61073 0.61562 0.61714 0.62275 0.63161 0.63252 0.63717 0.64042 0.64833 0.65319 0.65753 0.66456 0.66595 0.66831 0.67410 0.68128 0.69478 0.69535 0.70104 0.70155 0.71202 0.71320 0.71545 0.71984 0.72633 0.72724 0.73168 0.73765 0.74099 0.75261 0.75678 0.76010 0.76191 0.77210 0.77805 0.78105 0.79207 0.80403 0.81081 0.81906 0.82612 0.83359 0.83598 0.83845 0.84504 0.85063 0.85550 0.85966 0.86325 0.86535 0.86717 0.86859 0.86876 0.87530 0.87733 0.88381 0.88713 0.88876 0.89573 0.89716 0.90639 0.90736 0.91731 0.92144 0.93121 0.93558 0.93876 0.94565 0.94795 0.95080 0.95665 0.96234 0.96462 0.96858 0.97491 0.98005 0.98470 0.99219 0.99576 1.00546 1.01358 1.01573 1.01940 1.02294 1.02739 1.03135 1.04421 1.05222 1.06073 1.06661 1.07508 1.07848 1.08758 1.09198 1.10061 1.11425 1.12280 1.12604 1.13218 1.14217 1.15765 1.16419 1.18199 1.19108 1.20095 1.20543 1.21466 1.22832 1.22994 1.24198 1.25234 1.26478 1.27071 1.28647 1.29815 1.31109 1.32411 1.32937 1.33594 1.34818 1.36065 1.36534 1.39460 1.41286 1.43557 1.44550 1.46189 1.47591 1.48611 1.49873 1.50133 1.52039 1.52119 1.52932 1.54566 1.54747 1.56037 1.56864 1.57673 1.58107 1.58355 1.59627 1.61859 1.62272 1.63050 1.63651 1.63763 1.65057 1.65697 1.66273 1.68363 1.69034 1.69052 1.69356 1.69880 1.70540 1.71527 1.73247 1.74754 1.75103 1.76498 1.76934 1.77894 1.78782 1.79097 1.80135 1.81076 1.81701 1.82814 1.83432 1.84554 1.84890 1.86558 1.87646 1.89633 1.90441 1.91290 1.91684 1.92354 1.92828 1.93644 1.93825 1.96125 1.96395 1.96645 1.97213 1.97751 1.97916 1.99868 2.00683 2.01852 2.02561 2.04747 2.05096 2.05552 2.07440 2.08537 2.09375 2.10003 2.10680 2.12309 2.14905 2.16155 2.17788 2.19059 2.20044 2.21805 2.22792 2.24490 2.24980 2.27435 2.28028 2.29006 2.29301 2.30292 2.31684 2.32139 2.32665 2.34966 2.36371 2.37111 2.39487 2.40410 2.40695 2.42018 2.43282 2.44907 2.45989 2.47372 2.48197 2.49125 2.49497 2.53495 2.53789 2.54663 2.55192 2.56176 2.56713 2.58404 2.59439 2.60822 2.62151 2.62290 2.63190 2.64118 2.66358 2.67393 2.67702 2.68274 2.68504 2.72199 2.72768 2.73931 2.75789 2.76322 2.76826 2.77570 2.78281 2.78832 2.79101 2.80949 2.82086 2.82526 2.83358 2.84376 2.85005 2.85772 2.85994 2.86620 2.87600 2.88687 2.89364 2.90387 2.91752 2.92435 2.92882 2.93976 2.94931 2.96209 2.96913 2.97924 2.98696 3.01300 3.05137 3.08034 3.09402 3.09965 3.11756 3.14031 3.15322 3.15814 3.17468 3.18048 3.20130 3.20979 3.23682 3.28973 3.29358 3.32493 3.35456 3.37633 3.43302 3.44627 3.51882 3.53705 3.54775 3.57324 3.58634 3.60728 3.66725 3.67390 3.70822 3.73511 3.78657 3.79616 3.80534 3.81010 3.82713 3.89408 3.95061 3.96203 3.98880 3.99295 4.07272 4.08315 4.10676 4.14649 4.15638 4.15938 4.19851 4.28222 4.45563 4.47324 4.64874 4.81007 4.82670 4.83880 5.06603 5.10435 5.43997 7.99827 9.77929 9.78067 9.83071 17.36337 17.52904 17.55724 23.54788 23.57017 23.83352 23.86775 23.89214 23.89884 23.92312 23.93233 23.95758 23.97157 23.98211 24.02132 24.04758 24.07011 24.09555 24.15591 24.17397 25.84677 25.86614 25.95653 26.12041 26.13034 26.30117 26.62840 26.66661 26.78289 35.49790 35.53656 35.67619 35.69344 189.18095 215.77199 215.77343 215.83377 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 0.200622 0.346217 0.367741 -0.215567 0.400237 0.547320 -0.328184 -0.192270 -0.995916 -0.888588 0.461420 0.756891 -0.733333 0.354492 -0.553631 -0.864934 -1.023216 -0.086286 0.038343 0.061715 1.043665 -0.890913 -1.083949 0.729818 -0.053908 0.223309 0.251649 0.244108 0.235403 0.164268 0.167073 0.180361 0.178580 0.197390 0.200346 0.196375 0.184747 0.178609 -0.00000 -0.8085 -5.1452 -1.6048 5.4499 -185.0942 -167.8890 -181.6136 -0.0896 -1.6776 -2.6229 -6.8952 10.3099 -3.4147 -0.0896 -1.6776 -2.6229 7.5052 -27.1300 -26.1497 3.3593 -121.7829 -11.4840 -29.9644 -2.8993 13.6465 -19.8480 -10121.5575 -3774.9395 -2413.3153 126.2807 -261.5732 -10.2557 11.6654 -127.1798 44.7528 -2389.6189 -2161.6554 -987.4034 -30.0510 66.3232 -44.6066 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-323 PAULAPLA 2021-07-22T00:00:00.000 0 Wavefunction imibenconazole_cis CONF16 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2653.8087446 RMSD=6.650e-09 Dipole=0.7953709,-1.4236798,1.3921223 Quadrupole=-5.6196674,6.627408,-1.0077406,-0.8465216,0.325939,-3.4671098 PG=C01 [X(C17H13Cl3N4S1)] 0 -1.4539769451 -0.4401314421 3.5851004353 0 4.2544100085 1.8260992688 -3.7308181167 0 -4.2905553226 3.3655059711 0.9574672549 0 1.6788640762 -2.701160988 0.9488480901 0 -1.8847245438 -1.9452102738 -0.3868120174 0 0.2871380861 -0.4460672296 1.0695502942 0 -1.428324989 -1.780966344 -1.6557164019 0 -3.5523117749 -1.0359774861 -1.4700721681 0 -1.0408800195 -2.5263829739 0.6424824543 0 3.0011469225 -1.4389023786 1.2165215004 0 0.2213172732 -1.7003263556 0.8931045105 0 3.3146783042 -0.6246069464 -0.0105870603 0 3.9465168305 -1.2131242829 -1.111877186 0 2.9863194026 0.7324121475 -0.0702863438 0 -0.8244434119 0.4062846329 1.0509132643 0 4.2399512417 -0.4724563649 -2.2529866366 0 3.2752504529 1.4918851289 -1.2027714061 0 -3.1506835088 -1.4948249097 -0.2956095839 0 -1.692294912 0.5469648962 2.1437530758 0 -1.0317865358 1.2395396535 -0.0578647871 0 3.8946746606 0.8755322562 -2.2833974683 0 -2.7503038458 1.450510566 2.1297163199 0 -2.0882219529 2.138243141 -0.0993707205 0 -2.9402657746 2.2310405846 0.9972177614 0 -2.4636000988 -1.2317612706 -2.2657559807 0 -0.785105713 -3.5464419779 0.3524092136 0 -1.6224717591 -2.5719884049 1.5652689482 0 3.8599392136 -2.0386403275 1.5254701896 0 2.6952475628 -0.8129367293 2.0539957166 0 4.2104199308 -2.2651527135 -1.0844715222 0 2.492241758 1.2022040951 0.7706900839 0 4.7285809601 -0.9351556659 -3.1014076501 0 3.0153898122 2.5423851138 -1.2421567837 0 -3.7125952156 -1.5127332145 0.6250405164 0 -0.3580588004 1.1514693265 -0.901190718 0 -3.4097637203 1.5335958709 2.9831601632 0 -2.2475488711 2.7543573499 -0.9749300988 0 -2.4339245043 -0.9652450719 -3.3112393571 Gaussian 16 22-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:-1.454,-.4401,3.5851;4.2544,1.8261,-3.7308;-4.2906,3.3655,.9575;1.6789,-2.7012,.9488;-1.8847,-1.9452,-.3868;.2871,-.4461,1.0696;-1.4283,-1.781,-1.6557;-3.5523,-1.036,-1.4701;-1.0409,-2.5264,.6425;3.0011,-1.4389,1.2165;.2213,-1.7003,.8931;3.3147,-.6246,-.0106;3.9465,-1.2131,-1.1119;2.9863,.7324,-.0703;-.8244,.4063,1.0509;4.24,-.4725,-2.253;3.2753,1.4919,-1.2028;-3.1507,-1.4948,-.2956;-1.6923,.547,2.1438;-1.0318,1.2395,-.0579;3.8947,.8755,-2.2834;-2.7503,1.4505,2.1297;-2.0882,2.1382,-.0994;-2.9403,2.231,.9972;-2.4636,-1.2318,-2.2658;-.7851,-3.5464,.3524;-1.6225,-2.572,1.5653;3.8599,-2.0386,1.5255;2.6952,-.8129,2.054;4.2104,-2.2652,-1.0845;2.4922,1.2022,.7707;4.7286,-.9352,-3.1014;3.0154,2.5424,-1.2422;-3.7126,-1.5127,.625;-.3581,1.1515,-.9012;-3.4098,1.5336,2.9832;-2.2475,2.7544,-.9749;-2.4339,-.9652,-3.3112; oldchk=/home/paulapla/almacen/ADAMA/censo_results/imibenconazole_cis/octanol/CO #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_cis CONF16 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 2729.5206779531 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 -0.0508614001 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 9.552180 0.000000 5.425266 9.867433 0.000000 4.677261 7.002057 8.511080 0.000000 4.269297 7.943181 5.983211 3.880027 0.000000 3.059332 6.629142 5.957846 2.652719 3.014201 0.000000 5.409682 7.043468 6.442613 4.157540 1.358453 3.485950 0.000000 5.505707 8.616691 5.080454 5.999101 2.186551 4.641018 2.258493 0.000000 3.630716 8.130803 6.736020 2.742520 1.452337 2.504742 2.446932 3.604370 0.000000 5.143524 6.058636 8.736039 1.847533 5.167085 2.893642 5.290272 7.094220 4.224940 0.000000 3.411971 7.076876 6.784084 1.768960 2.476604 1.268318 3.037155 4.501804 1.529158 2.810764 0.000000 5.975205 4.552930 8.642784 2.812202 5.377669 3.219406 5.151669 7.032416 4.797306 1.505714 3.397457 0.000000 7.198920 4.023746 9.648596 3.406331 5.921575 4.328748 5.432047 7.509468 5.447619 2.523121 4.258454 1.399433 0.000000 5.869663 4.025382 7.806559 3.812807 5.567488 3.158104 5.321630 6.916668 5.229352 2.524025 3.806780 1.397456 2.406658 0.000000 2.744966 7.118678 4.558471 3.991639 2.953096 1.400880 3.531938 3.984564 2.968872 4.250563 2.357187 4.395663 5.482902 3.985644 0.000000 8.155067 2.732682 9.889717 4.666694 6.569876 5.163785 5.847930 7.851743 6.363139 3.808693 5.249283 2.430563 1.391698 2.790606 6.110322 0.000000 7.001571 2.731570 8.088171 4.975897 6.253380 4.224680 5.748073 7.285406 6.179031 3.810200 4.889726 2.429485 2.788537 1.393845 4.802615 2.427393 0.000000 4.364757 8.812752 5.147070 5.131126 1.346780 3.844759 2.213207 1.323332 2.528913 6.335194 3.581293 6.529887 7.149538 6.532546 3.292223 7.713498 7.143949 0.000000 1.763133 8.456363 4.012780 4.831442 3.556926 2.461337 4.463733 4.361777 3.481899 5.179944 3.205675 5.575262 6.744868 5.179362 1.402589 7.453998 6.063712 3.499470 0.000000 4.033700 6.463630 4.021219 4.887762 3.313358 2.419070 3.440033 3.677683 3.830502 5.006263 3.334280 4.729591 5.648894 4.050001 1.402389 5.961603 4.463749 3.467419 2.400636 0.000000 8.048498 1.768619 9.148834 5.305654 6.704855 5.099334 5.982081 7.731298 6.670345 4.290039 5.497160 2.784328 2.395336 2.396550 5.797232 1.391838 1.389723 7.694606 7.135955 5.418073 0.000000 2.715351 9.140730 2.722820 6.184525 4.314286 3.734570 5.149716 4.447956 4.577082 6.500909 4.504166 6.758034 7.902549 6.185832 2.441959 8.471691 6.885818 3.836341 1.391393 2.789860 7.997619 0.000000 4.541543 7.315314 2.733743 6.221698 4.098613 3.699645 4.268241 3.754738 4.837976 6.358397 4.588420 6.068983 6.976740 5.265755 2.433099 7.176321 5.513811 3.790319 2.778584 1.387605 6.493032 2.424904 0.000000 4.005166 8.618681 1.764050 6.757611 4.524464 4.193838 5.041847 4.139508 5.134840 6.986914 5.045998 6.949440 7.983629 6.205632 2.794516 8.332361 6.634677 3.949399 2.389160 2.395530 7.701704 1.388476 1.391796 0.000000 5.989870 7.525196 5.904388 5.445441 2.091539 4.394103 1.321200 1.362621 3.486836 6.483257 4.172138 6.232409 6.513170 6.195134 4.046026 6.746429 6.440698 2.103037 4.816902 3.610014 6.698407 5.157224 4.023812 4.781757 0.000000 4.532863 8.422213 7.773628 2.672337 2.078353 3.358023 2.750128 4.157078 1.090909 4.418611 2.171032 5.047486 5.475103 5.719345 4.014163 6.441170 6.655060 3.197658 4.559373 4.809864 6.957131 5.656002 5.849604 6.199984 3.876839 0.000000 2.941585 9.051489 6.537731 3.360875 2.066942 2.900325 3.322372 3.911126 1.091725 4.773192 2.147361 5.536341 6.326710 5.902123 3.125943 7.304458 6.940086 2.637912 3.172915 4.184641 7.558871 4.215579 5.017393 5.012819 4.144932 1.766853 0.000000 5.919038 6.536083 9.795815 2.351280 6.055305 3.938154 6.176737 8.057299 5.003558 1.092089 3.708627 2.157840 2.764882 3.314873 5.305309 4.107807 4.499975 7.263670 6.155886 6.097737 4.795944 7.498973 7.447623 8.046864 7.416980 5.022547 5.508437 0.000000 4.438393 6.546722 8.213598 2.412422 5.311848 2.627302 5.630532 7.176406 4.345908 1.089390 2.873232 2.163715 3.427620 2.642991 3.857577 4.588260 4.031766 6.337233 4.594335 4.750094 4.806509 5.897708 6.018973 6.491655 6.741615 4.741340 4.687837 1.771495 0.000000 7.564456 4.872723 10.399058 3.276166 6.143279 4.831255 5.688251 7.868898 5.534145 2.727563 4.488070 2.155683 1.084970 3.392991 6.086567 2.140107 3.873483 7.443222 7.291878 6.388859 3.376540 8.519908 7.748110 8.699511 6.856083 5.353653 6.413883 2.643093 3.775534 0.000000 5.117696 4.874224 7.121875 3.991188 5.513970 2.769223 5.491593 6.824009 5.138263 2.726388 3.687379 2.150357 3.390101 1.082617 3.422340 3.873190 2.142794 6.344570 4.452526 3.620314 3.376534 5.421521 4.755399 5.533711 6.301155 5.784946 5.639748 3.597688 2.397682 4.291424 0.000000 9.120223 2.871502 10.784942 5.368810 7.219768 6.112488 6.380667 8.440652 7.059419 4.677852 6.071000 3.413024 2.155719 3.873494 7.062387 1.082898 3.406981 8.382633 8.422354 6.868354 2.154793 9.433439 8.057717 9.253904 7.246638 7.010593 8.049408 4.835309 5.543245 2.470914 4.956073 0.000000 7.223092 2.870831 7.674158 5.837943 6.699347 4.660278 6.213614 7.482735 6.760000 4.679311 5.510606 3.411184 3.871411 2.156415 4.956351 3.407433 1.082880 7.430712 6.132567 4.413569 2.153073 6.767935 5.245583 6.370366 6.731364 7.352566 7.453068 5.418378 4.714371 4.956348 2.474130 4.299433 0.000000 3.874763 9.674424 4.923592 5.530375 2.133540 4.163320 3.239088 2.154642 2.857596 6.740151 3.947495 7.111636 7.859303 7.099269 3.493625 8.521045 7.822954 1.078732 3.260438 3.902320 8.487248 3.459894 4.061156 3.840684 3.161588 3.574982 2.524810 7.643993 6.602430 8.140193 6.774371 9.245186 8.074416 0.000000 4.884776 5.453145 4.880686 4.734391 3.490662 2.617675 3.211535 3.913030 4.046699 4.741202 3.418759 4.175718 4.915797 3.471437 2.140917 5.060255 3.661662 3.894657 3.378949 1.082988 4.480221 3.872810 2.147115 3.381896 3.460510 4.881009 4.641799 5.818676 4.681314 5.707705 3.304841 5.921897 3.664841 4.547557 0.000000 2.843068 10.193264 2.869690 6.925729 5.077849 4.609561 6.035859 5.143375 5.251077 7.283992 5.292574 7.670625 8.855996 7.132693 3.418814 9.484704 7.887533 4.470882 2.151219 3.871573 9.029092 1.081738 3.407942 2.156577 6.007790 6.294161 4.696877 8.230086 6.606113 9.436277 6.311776 10.457024 7.755872 3.864267 4.954504 0.000000 5.623913 7.122644 2.877766 6.991446 4.750101 4.565879 4.658729 4.039085 5.653166 7.066449 5.424856 6.579189 7.357045 5.683311 3.412142 7.357541 5.669838 4.396894 3.860968 2.147966 6.555073 3.404645 1.082398 2.154782 4.195480 6.603078 5.934079 8.156362 6.806704 8.180027 5.284126 8.173176 5.273980 4.786891 2.478883 4.302032 0.000000 6.985381 7.259578 6.358014 6.170638 3.132767 5.183150 2.101758 2.155386 4.473214 7.089779 5.026645 6.637528 6.753419 6.539485 4.847669 6.775202 6.563368 3.144554 5.709092 4.172710 6.670539 5.961541 4.479648 5.388453 1.079327 4.775301 5.198116 8.009910 7.424106 7.127101 6.754783 7.165642 6.802911 4.174810 3.820737 6.842217 4.396421 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:2.7044,-1.9959,-1.908;-5.1751,2.945,.2704;4.6366,2.9459,-.7771;-1.4288,-2.9667,.0544;1.3696,-1.1831,2.065;.1176,-.9352,-.6657;.4666,-.452,2.7689;2.5537,.358,3.0668;.9489,-2.3123,1.2543;-2.401,-2.2018,-1.3179;-.0195,-1.9013,.1445;-3.0911,-.9217,-.9273;-4.164,-.9381,-.029;-2.6775,.3032,-1.4577;1.2109,-.0593,-.6614;-4.8091,.2379,.3421;-3.3131,1.4913,-1.1012;2.6065,-.685,2.2541;2.4504,-.3886,-1.2293;1.045,1.243,-.1682;-4.3693,1.4423,-.1994;3.5018,.5215,-1.2758;2.0836,2.1628,-.1919;3.3052,1.789,-.7441;1.225,.4598,3.3512;.497,-3.0626,1.9046;1.8408,-2.7493,.8011;-3.1229,-2.9795,-1.5761;-1.7263,-2.0602,-2.1614;-4.5007,-1.8793,.393;-1.8455,.3345,-2.1498;-5.6383,.2171,1.0383;-2.9851,2.4368,-1.5148;3.4824,-1.0999,1.7806;.0869,1.5139,.2579;4.4504,.2393,-1.7126;1.9442,3.1551,.2175;.8104,1.2181,3.9978; 0.2177163 0.1065250 0.0937098 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= 1.02D-06 NBF= 660 NBsUse= 658 1.00D-06 EigRej= 5.66D-07 NBFU= 658 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= 672 672 672 672 672 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.80874455971 -2653.80874455945 0.000000000263 -2653.80874456 2 2.646223488418e+03 -1.171995833557e+04 3.690464226614e+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 4.1435 299.22 0.0765 0.000 105 106 0.66504 105 108 -0.11739 -2653.65647234 2 Singlet-A 4.5978 269.66 0.0410 0.000 102 106 0.18012 102 110 0.10683 105 107 0.57462 105 108 0.29677 3 Singlet-A 4.8086 257.84 0.1144 0.000 104 106 -0.28347 105 106 0.14431 105 107 -0.29080 105 108 0.50027 105 109 0.12936 105 110 0.11590 4 Singlet-A 4.8823 253.95 0.0877 0.000 104 106 0.56408 105 107 -0.17286 105 108 0.29699 105 110 -0.14337 5 Singlet-A 4.9805 248.94 0.0162 0.000 101 107 -0.11268 101 108 0.11354 103 106 0.36384 103 107 -0.21680 103 108 0.18221 104 106 -0.14103 104 107 -0.13802 104 109 -0.23284 104 110 0.17564 105 109 0.22288 105 110 -0.25869 6 Singlet-A 5.0415 245.93 0.1103 0.000 103 106 -0.28526 103 108 0.12625 104 106 0.21854 105 108 -0.10143 105 109 0.50194 105 110 0.16524 105 112 -0.14635 7 Singlet-A 5.1215 242.08 0.0077 0.000 103 106 0.16981 104 107 -0.19256 104 108 0.18470 104 109 0.10793 105 110 0.33115 105 111 -0.26217 105 112 0.38854 8 Singlet-A 5.1389 241.26 0.0139 0.000 103 106 -0.24468 104 107 0.15024 104 108 -0.21333 104 109 -0.10775 105 110 -0.20091 105 112 0.51138 9 Singlet-A 5.1670 239.95 0.0180 0.000 103 106 0.28976 103 107 0.34707 103 108 -0.24986 104 107 0.23049 104 109 0.14042 105 109 0.31482 105 110 -0.14113 105 111 -0.13101 10 Singlet-A 5.2197 237.53 0.0316 0.000 101 107 -0.14709 103 106 0.15919 104 107 0.29902 104 108 -0.15496 104 109 -0.24551 104 110 0.18409 105 109 -0.17683 105 110 0.32477 105 111 -0.23548 PT53703.300S 2021-07-22T23:38:08.000 -101.56623 -101.56097 -101.55746 -88.87159 -14.41415 -14.34943 -14.32943 -14.31752 -10.27386 -10.25071 -10.24788 -10.24599 -10.24324 -10.24080 -10.23680 -10.22806 -10.21292 -10.20151 -10.19509 -10.19417 -10.19129 -10.18801 -10.18724 -10.18524 -10.18391 -9.48094 -9.47552 -9.47204 -7.95802 -7.24546 -7.24004 -7.23644 -7.23585 -7.23539 -7.23038 -7.23008 -7.22699 -7.22664 -5.92170 -5.91748 -5.91269 -1.09562 -0.97407 -0.92005 -0.90793 -0.89699 -0.87948 -0.85800 -0.85240 -0.83732 -0.81134 -0.77493 -0.76266 -0.75975 -0.73940 -0.73269 -0.67519 -0.64159 -0.63436 -0.62739 -0.62459 -0.61510 -0.59211 -0.57058 -0.55744 -0.52681 -0.51945 -0.50844 -0.50054 -0.49073 -0.48744 -0.46805 -0.46306 -0.46043 -0.45127 -0.44580 -0.44024 -0.43492 -0.43175 -0.43038 -0.42119 -0.41485 -0.40368 -0.39555 -0.39057 -0.38036 -0.37393 -0.36539 -0.35482 -0.35252 -0.34524 -0.33544 -0.33222 -0.33073 -0.32378 -0.32093 -0.31016 -0.30186 -0.29783 -0.28379 -0.27162 -0.26837 -0.25663 -0.24882 -0.23299 -0.04590 -0.03687 -0.03265 -0.02525 -0.02292 -0.01466 -0.01161 -0.00026 0.00528 0.00869 0.01141 0.01533 0.01781 0.02434 0.02678 0.02945 0.03277 0.03618 0.04081 0.04378 0.04913 0.05132 0.05174 0.05648 0.06114 0.06343 0.06790 0.06923 0.07170 0.07355 0.07829 0.08274 0.08568 0.09005 0.09311 0.09525 0.09867 0.10086 0.10366 0.10510 0.10833 0.11003 0.11632 0.11790 0.12297 0.12479 0.12771 0.12864 0.13352 0.13504 0.13725 0.13828 0.14324 0.14465 0.14621 0.15153 0.15371 0.15777 0.16082 0.16304 0.16707 0.16787 0.17128 0.17263 0.17697 0.18013 0.18137 0.18563 0.18751 0.18772 0.18931 0.19078 0.19603 0.19763 0.20160 0.20334 0.20543 0.20627 0.21425 0.21457 0.21572 0.21669 0.21829 0.22359 0.22769 0.22924 0.23042 0.23268 0.23502 0.23753 0.23994 0.24030 0.24374 0.24716 0.24837 0.24968 0.25327 0.25669 0.26204 0.26244 0.26483 0.26787 0.27032 0.27458 0.27660 0.28251 0.28451 0.28549 0.28896 0.29242 0.29423 0.29835 0.29924 0.30178 0.30592 0.30966 0.31056 0.31247 0.31815 0.32323 0.32347 0.32865 0.32933 0.33477 0.33608 0.34026 0.34424 0.34915 0.35729 0.36016 0.36445 0.37070 0.37336 0.37702 0.37767 0.38746 0.39762 0.40594 0.40969 0.42321 0.42872 0.43440 0.43822 0.44255 0.44820 0.45421 0.45949 0.46067 0.46334 0.47122 0.47374 0.48492 0.48786 0.49035 0.50051 0.50442 0.52137 0.52293 0.52766 0.54514 0.54974 0.55457 0.55651 0.56624 0.56963 0.57830 0.58215 0.58502 0.58721 0.58786 0.59470 0.60484 0.61073 0.61562 0.61714 0.62275 0.63161 0.63252 0.63717 0.64042 0.64833 0.65319 0.65753 0.66456 0.66595 0.66831 0.67410 0.68128 0.69478 0.69535 0.70104 0.70155 0.71202 0.71320 0.71545 0.71984 0.72633 0.72724 0.73168 0.73765 0.74099 0.75261 0.75678 0.76010 0.76191 0.77210 0.77805 0.78105 0.79207 0.80403 0.81081 0.81906 0.82612 0.83359 0.83598 0.83845 0.84504 0.85063 0.85550 0.85966 0.86325 0.86535 0.86717 0.86859 0.86876 0.87530 0.87733 0.88381 0.88713 0.88876 0.89573 0.89716 0.90639 0.90736 0.91731 0.92144 0.93121 0.93558 0.93876 0.94565 0.94795 0.95080 0.95665 0.96234 0.96462 0.96858 0.97491 0.98005 0.98470 0.99219 0.99576 1.00546 1.01358 1.01573 1.01940 1.02294 1.02739 1.03135 1.04421 1.05222 1.06073 1.06661 1.07508 1.07848 1.08758 1.09198 1.10061 1.11425 1.12280 1.12604 1.13218 1.14217 1.15765 1.16419 1.18199 1.19108 1.20095 1.20543 1.21466 1.22832 1.22994 1.24198 1.25234 1.26478 1.27071 1.28647 1.29815 1.31109 1.32411 1.32937 1.33594 1.34818 1.36065 1.36534 1.39460 1.41286 1.43557 1.44550 1.46189 1.47591 1.48611 1.49873 1.50133 1.52039 1.52119 1.52932 1.54566 1.54747 1.56037 1.56864 1.57673 1.58107 1.58355 1.59627 1.61859 1.62272 1.63050 1.63651 1.63763 1.65057 1.65697 1.66273 1.68363 1.69034 1.69052 1.69356 1.69880 1.70540 1.71527 1.73247 1.74754 1.75103 1.76498 1.76934 1.77894 1.78782 1.79097 1.80135 1.81076 1.81701 1.82814 1.83432 1.84554 1.84890 1.86558 1.87646 1.89633 1.90441 1.91290 1.91684 1.92354 1.92828 1.93644 1.93825 1.96125 1.96395 1.96645 1.97213 1.97751 1.97916 1.99868 2.00683 2.01852 2.02561 2.04747 2.05096 2.05552 2.07440 2.08537 2.09375 2.10003 2.10680 2.12309 2.14905 2.16155 2.17788 2.19059 2.20044 2.21805 2.22792 2.24490 2.24980 2.27435 2.28028 2.29006 2.29301 2.30292 2.31684 2.32139 2.32665 2.34966 2.36371 2.37111 2.39487 2.40410 2.40695 2.42018 2.43282 2.44907 2.45989 2.47372 2.48197 2.49125 2.49497 2.53495 2.53789 2.54663 2.55192 2.56176 2.56713 2.58404 2.59439 2.60822 2.62151 2.62290 2.63190 2.64118 2.66358 2.67393 2.67702 2.68274 2.68504 2.72199 2.72768 2.73931 2.75789 2.76322 2.76826 2.77570 2.78281 2.78832 2.79101 2.80949 2.82086 2.82526 2.83358 2.84376 2.85005 2.85772 2.85994 2.86620 2.87600 2.88687 2.89364 2.90387 2.91752 2.92435 2.92882 2.93976 2.94931 2.96209 2.96913 2.97924 2.98696 3.01300 3.05137 3.08034 3.09402 3.09965 3.11756 3.14031 3.15322 3.15814 3.17468 3.18048 3.20130 3.20979 3.23682 3.28973 3.29358 3.32493 3.35456 3.37633 3.43302 3.44627 3.51882 3.53705 3.54775 3.57324 3.58634 3.60728 3.66725 3.67390 3.70822 3.73511 3.78657 3.79616 3.80534 3.81010 3.82713 3.89408 3.95061 3.96203 3.98880 3.99295 4.07272 4.08315 4.10676 4.14649 4.15638 4.15938 4.19851 4.28222 4.45563 4.47324 4.64874 4.81007 4.82670 4.83880 5.06603 5.10435 5.43997 7.99827 9.77929 9.78067 9.83071 17.36337 17.52904 17.55724 23.54788 23.57017 23.83352 23.86775 23.89214 23.89884 23.92312 23.93233 23.95758 23.97157 23.98211 24.02132 24.04758 24.07011 24.09555 24.15591 24.17397 25.84677 25.86614 25.95653 26.12041 26.13034 26.30117 26.62840 26.66661 26.78289 35.49790 35.53656 35.67619 35.69344 189.18095 215.77199 215.77343 215.83377 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 0.200622 0.346217 0.367741 -0.215567 0.400237 0.547320 -0.328184 -0.192270 -0.995916 -0.888588 0.461420 0.756891 -0.733333 0.354492 -0.553631 -0.864934 -1.023216 -0.086286 0.038343 0.061715 1.043665 -0.890913 -1.083949 0.729818 -0.053908 0.223309 0.251649 0.244108 0.235403 0.164268 0.167073 0.180361 0.178580 0.197390 0.200346 0.196375 0.184747 0.178609 -0.00000 -0.8085 -5.1452 -1.6048 5.4499 -185.0942 -167.8890 -181.6136 -0.0896 -1.6776 -2.6229 -6.8952 10.3099 -3.4147 -0.0896 -1.6776 -2.6229 7.5052 -27.1300 -26.1497 3.3593 -121.7829 -11.4840 -29.9644 -2.8993 13.6465 -19.8480 -10121.5575 -3774.9395 -2413.3153 126.2807 -261.5732 -10.2557 11.6654 -127.1798 44.7528 -2389.6189 -2161.6554 -987.4034 -30.0510 66.3232 -44.6066 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-323 PAULAPLA 2021-07-22T00:00:00.000 0 Electronic spectrum imibenconazole_cis CONF16 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2653.8087446 RMSD=6.643e-09 PG=C01 [X(C17H13Cl3N4S1)] 0 -1.4539769451 -0.4401314421 3.5851004353 0 4.2544100085 1.8260992688 -3.7308181167 0 -4.2905553226 3.3655059711 0.9574672549 0 1.6788640762 -2.701160988 0.9488480901 0 -1.8847245438 -1.9452102738 -0.3868120174 0 0.2871380861 -0.4460672296 1.0695502942 0 -1.428324989 -1.780966344 -1.6557164019 0 -3.5523117749 -1.0359774861 -1.4700721681 0 -1.0408800195 -2.5263829739 0.6424824543 0 3.0011469225 -1.4389023786 1.2165215004 0 0.2213172732 -1.7003263556 0.8931045105 0 3.3146783042 -0.6246069464 -0.0105870603 0 3.9465168305 -1.2131242829 -1.111877186 0 2.9863194026 0.7324121475 -0.0702863438 0 -0.8244434119 0.4062846329 1.0509132643 0 4.2399512417 -0.4724563649 -2.2529866366 0 3.2752504529 1.4918851289 -1.2027714061 0 -3.1506835088 -1.4948249097 -0.2956095839 0 -1.692294912 0.5469648962 2.1437530758 0 -1.0317865358 1.2395396535 -0.0578647871 0 3.8946746606 0.8755322562 -2.2833974683 0 -2.7503038458 1.450510566 2.1297163199 0 -2.0882219529 2.138243141 -0.0993707205 0 -2.9402657746 2.2310405846 0.9972177614 0 -2.4636000988 -1.2317612706 -2.2657559807 0 -0.785105713 -3.5464419779 0.3524092136 0 -1.6224717591 -2.5719884049 1.5652689482 0 3.8599392136 -2.0386403275 1.5254701896 0 2.6952475628 -0.8129367293 2.0539957166 0 4.2104199308 -2.2651527135 -1.0844715222 0 2.492241758 1.2022040951 0.7706900839 0 4.7285809601 -0.9351556659 -3.1014076501 0 3.0153898122 2.5423851138 -1.2421567837 0 -3.7125952156 -1.5127332145 0.6250405164 0 -0.3580588004 1.1514693265 -0.901190718 0 -3.4097637203 1.5335958709 2.9831601632 0 -2.2475488711 2.7543573499 -0.9749300988 0 -2.4339245043 -0.9652450719 -3.3112393571 Gaussian 16 22-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:-1.454,-.4401,3.5851;4.2544,1.8261,-3.7308;-4.2906,3.3655,.9575;1.6789,-2.7012,.9488;-1.8847,-1.9452,-.3868;.2871,-.4461,1.0696;-1.4283,-1.781,-1.6557;-3.5523,-1.036,-1.4701;-1.0409,-2.5264,.6425;3.0011,-1.4389,1.2165;.2213,-1.7003,.8931;3.3147,-.6246,-.0106;3.9465,-1.2131,-1.1119;2.9863,.7324,-.0703;-.8244,.4063,1.0509;4.24,-.4725,-2.253;3.2753,1.4919,-1.2028;-3.1507,-1.4948,-.2956;-1.6923,.547,2.1438;-1.0318,1.2395,-.0579;3.8947,.8755,-2.2834;-2.7503,1.4505,2.1297;-2.0882,2.1382,-.0994;-2.9403,2.231,.9972;-2.4636,-1.2318,-2.2658;-.7851,-3.5464,.3524;-1.6225,-2.572,1.5653;3.8599,-2.0386,1.5255;2.6952,-.8129,2.054;4.2104,-2.2652,-1.0845;2.4922,1.2022,.7707;4.7286,-.9352,-3.1014;3.0154,2.5424,-1.2422;-3.7126,-1.5127,.625;-.3581,1.1515,-.9012;-3.4098,1.5336,2.9832;-2.2475,2.7544,-.9749;-2.4339,-.9652,-3.3112; oldchk=/home/paulapla/almacen/ADAMA/censo_results/imibenconazole_cis/octanol/CO #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_cis CONF16 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 2729.5206779531 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 -0.0508614001 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 9.552180 0.000000 5.425266 9.867433 0.000000 4.677261 7.002057 8.511080 0.000000 4.269297 7.943181 5.983211 3.880027 0.000000 3.059332 6.629142 5.957846 2.652719 3.014201 0.000000 5.409682 7.043468 6.442613 4.157540 1.358453 3.485950 0.000000 5.505707 8.616691 5.080454 5.999101 2.186551 4.641018 2.258493 0.000000 3.630716 8.130803 6.736020 2.742520 1.452337 2.504742 2.446932 3.604370 0.000000 5.143524 6.058636 8.736039 1.847533 5.167085 2.893642 5.290272 7.094220 4.224940 0.000000 3.411971 7.076876 6.784084 1.768960 2.476604 1.268318 3.037155 4.501804 1.529158 2.810764 0.000000 5.975205 4.552930 8.642784 2.812202 5.377669 3.219406 5.151669 7.032416 4.797306 1.505714 3.397457 0.000000 7.198920 4.023746 9.648596 3.406331 5.921575 4.328748 5.432047 7.509468 5.447619 2.523121 4.258454 1.399433 0.000000 5.869663 4.025382 7.806559 3.812807 5.567488 3.158104 5.321630 6.916668 5.229352 2.524025 3.806780 1.397456 2.406658 0.000000 2.744966 7.118678 4.558471 3.991639 2.953096 1.400880 3.531938 3.984564 2.968872 4.250563 2.357187 4.395663 5.482902 3.985644 0.000000 8.155067 2.732682 9.889717 4.666694 6.569876 5.163785 5.847930 7.851743 6.363139 3.808693 5.249283 2.430563 1.391698 2.790606 6.110322 0.000000 7.001571 2.731570 8.088171 4.975897 6.253380 4.224680 5.748073 7.285406 6.179031 3.810200 4.889726 2.429485 2.788537 1.393845 4.802615 2.427393 0.000000 4.364757 8.812752 5.147070 5.131126 1.346780 3.844759 2.213207 1.323332 2.528913 6.335194 3.581293 6.529887 7.149538 6.532546 3.292223 7.713498 7.143949 0.000000 1.763133 8.456363 4.012780 4.831442 3.556926 2.461337 4.463733 4.361777 3.481899 5.179944 3.205675 5.575262 6.744868 5.179362 1.402589 7.453998 6.063712 3.499470 0.000000 4.033700 6.463630 4.021219 4.887762 3.313358 2.419070 3.440033 3.677683 3.830502 5.006263 3.334280 4.729591 5.648894 4.050001 1.402389 5.961603 4.463749 3.467419 2.400636 0.000000 8.048498 1.768619 9.148834 5.305654 6.704855 5.099334 5.982081 7.731298 6.670345 4.290039 5.497160 2.784328 2.395336 2.396550 5.797232 1.391838 1.389723 7.694606 7.135955 5.418073 0.000000 2.715351 9.140730 2.722820 6.184525 4.314286 3.734570 5.149716 4.447956 4.577082 6.500909 4.504166 6.758034 7.902549 6.185832 2.441959 8.471691 6.885818 3.836341 1.391393 2.789860 7.997619 0.000000 4.541543 7.315314 2.733743 6.221698 4.098613 3.699645 4.268241 3.754738 4.837976 6.358397 4.588420 6.068983 6.976740 5.265755 2.433099 7.176321 5.513811 3.790319 2.778584 1.387605 6.493032 2.424904 0.000000 4.005166 8.618681 1.764050 6.757611 4.524464 4.193838 5.041847 4.139508 5.134840 6.986914 5.045998 6.949440 7.983629 6.205632 2.794516 8.332361 6.634677 3.949399 2.389160 2.395530 7.701704 1.388476 1.391796 0.000000 5.989870 7.525196 5.904388 5.445441 2.091539 4.394103 1.321200 1.362621 3.486836 6.483257 4.172138 6.232409 6.513170 6.195134 4.046026 6.746429 6.440698 2.103037 4.816902 3.610014 6.698407 5.157224 4.023812 4.781757 0.000000 4.532863 8.422213 7.773628 2.672337 2.078353 3.358023 2.750128 4.157078 1.090909 4.418611 2.171032 5.047486 5.475103 5.719345 4.014163 6.441170 6.655060 3.197658 4.559373 4.809864 6.957131 5.656002 5.849604 6.199984 3.876839 0.000000 2.941585 9.051489 6.537731 3.360875 2.066942 2.900325 3.322372 3.911126 1.091725 4.773192 2.147361 5.536341 6.326710 5.902123 3.125943 7.304458 6.940086 2.637912 3.172915 4.184641 7.558871 4.215579 5.017393 5.012819 4.144932 1.766853 0.000000 5.919038 6.536083 9.795815 2.351280 6.055305 3.938154 6.176737 8.057299 5.003558 1.092089 3.708627 2.157840 2.764882 3.314873 5.305309 4.107807 4.499975 7.263670 6.155886 6.097737 4.795944 7.498973 7.447623 8.046864 7.416980 5.022547 5.508437 0.000000 4.438393 6.546722 8.213598 2.412422 5.311848 2.627302 5.630532 7.176406 4.345908 1.089390 2.873232 2.163715 3.427620 2.642991 3.857577 4.588260 4.031766 6.337233 4.594335 4.750094 4.806509 5.897708 6.018973 6.491655 6.741615 4.741340 4.687837 1.771495 0.000000 7.564456 4.872723 10.399058 3.276166 6.143279 4.831255 5.688251 7.868898 5.534145 2.727563 4.488070 2.155683 1.084970 3.392991 6.086567 2.140107 3.873483 7.443222 7.291878 6.388859 3.376540 8.519908 7.748110 8.699511 6.856083 5.353653 6.413883 2.643093 3.775534 0.000000 5.117696 4.874224 7.121875 3.991188 5.513970 2.769223 5.491593 6.824009 5.138263 2.726388 3.687379 2.150357 3.390101 1.082617 3.422340 3.873190 2.142794 6.344570 4.452526 3.620314 3.376534 5.421521 4.755399 5.533711 6.301155 5.784946 5.639748 3.597688 2.397682 4.291424 0.000000 9.120223 2.871502 10.784942 5.368810 7.219768 6.112488 6.380667 8.440652 7.059419 4.677852 6.071000 3.413024 2.155719 3.873494 7.062387 1.082898 3.406981 8.382633 8.422354 6.868354 2.154793 9.433439 8.057717 9.253904 7.246638 7.010593 8.049408 4.835309 5.543245 2.470914 4.956073 0.000000 7.223092 2.870831 7.674158 5.837943 6.699347 4.660278 6.213614 7.482735 6.760000 4.679311 5.510606 3.411184 3.871411 2.156415 4.956351 3.407433 1.082880 7.430712 6.132567 4.413569 2.153073 6.767935 5.245583 6.370366 6.731364 7.352566 7.453068 5.418378 4.714371 4.956348 2.474130 4.299433 0.000000 3.874763 9.674424 4.923592 5.530375 2.133540 4.163320 3.239088 2.154642 2.857596 6.740151 3.947495 7.111636 7.859303 7.099269 3.493625 8.521045 7.822954 1.078732 3.260438 3.902320 8.487248 3.459894 4.061156 3.840684 3.161588 3.574982 2.524810 7.643993 6.602430 8.140193 6.774371 9.245186 8.074416 0.000000 4.884776 5.453145 4.880686 4.734391 3.490662 2.617675 3.211535 3.913030 4.046699 4.741202 3.418759 4.175718 4.915797 3.471437 2.140917 5.060255 3.661662 3.894657 3.378949 1.082988 4.480221 3.872810 2.147115 3.381896 3.460510 4.881009 4.641799 5.818676 4.681314 5.707705 3.304841 5.921897 3.664841 4.547557 0.000000 2.843068 10.193264 2.869690 6.925729 5.077849 4.609561 6.035859 5.143375 5.251077 7.283992 5.292574 7.670625 8.855996 7.132693 3.418814 9.484704 7.887533 4.470882 2.151219 3.871573 9.029092 1.081738 3.407942 2.156577 6.007790 6.294161 4.696877 8.230086 6.606113 9.436277 6.311776 10.457024 7.755872 3.864267 4.954504 0.000000 5.623913 7.122644 2.877766 6.991446 4.750101 4.565879 4.658729 4.039085 5.653166 7.066449 5.424856 6.579189 7.357045 5.683311 3.412142 7.357541 5.669838 4.396894 3.860968 2.147966 6.555073 3.404645 1.082398 2.154782 4.195480 6.603078 5.934079 8.156362 6.806704 8.180027 5.284126 8.173176 5.273980 4.786891 2.478883 4.302032 0.000000 6.985381 7.259578 6.358014 6.170638 3.132767 5.183150 2.101758 2.155386 4.473214 7.089779 5.026645 6.637528 6.753419 6.539485 4.847669 6.775202 6.563368 3.144554 5.709092 4.172710 6.670539 5.961541 4.479648 5.388453 1.079327 4.775301 5.198116 8.009910 7.424106 7.127101 6.754783 7.165642 6.802911 4.174810 3.820737 6.842217 4.396421 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:2.7044,-1.9959,-1.908;-5.1751,2.945,.2704;4.6366,2.9459,-.7771;-1.4288,-2.9667,.0544;1.3696,-1.1831,2.065;.1176,-.9352,-.6657;.4666,-.452,2.7689;2.5537,.358,3.0668;.9489,-2.3123,1.2543;-2.401,-2.2018,-1.3179;-.0195,-1.9013,.1445;-3.0911,-.9217,-.9273;-4.164,-.9381,-.029;-2.6775,.3032,-1.4577;1.2109,-.0593,-.6614;-4.8091,.2379,.3421;-3.3131,1.4913,-1.1012;2.6065,-.685,2.2541;2.4504,-.3886,-1.2293;1.045,1.243,-.1682;-4.3693,1.4423,-.1994;3.5018,.5215,-1.2758;2.0836,2.1628,-.1919;3.3052,1.789,-.7441;1.225,.4598,3.3512;.497,-3.0626,1.9046;1.8408,-2.7493,.8011;-3.1229,-2.9795,-1.5761;-1.7263,-2.0602,-2.1614;-4.5007,-1.8793,.393;-1.8455,.3345,-2.1498;-5.6383,.2171,1.0383;-2.9851,2.4368,-1.5148;3.4824,-1.0999,1.7806;.0869,1.5139,.2579;4.4504,.2393,-1.7126;1.9442,3.1551,.2175;.8104,1.2181,3.9978; 0.2177163 0.1065250 0.0937098 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= 1.08D-06 NBF= 1124 NBsUse= 1119 1.00D-06 EigRej= 9.41D-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= 1253 1252 1252 1253 1253 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.81263822152 -2653.89116868114 -0.078530459616 -2653.89097908677 0.000189594367 -2653.89174930679 -0.000770220016 -2653.89178499023 -0.000035683437 -2653.89179016963 -0.000005179403 -2653.89179122470 -0.000001055072 -2653.89179125084 -0.000000026142 -2653.89179126162 -0.000000010779 -2653.89179126272 -0.000000001095 -2653.89179126226 0.000000000460 -2653.89179126244 -0.000000000186 -2653.89179126 12 2.645858786981e+03 -1.172016332497e+04 3.690950870747e+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. PT51542.500S 2021-07-23T00:31:55.000 -101.56383 -101.55879 -101.55558 -88.87074 -14.41231 -14.34779 -14.32780 -14.31608 -10.27118 -10.24797 -10.24528 -10.24347 -10.24063 -10.23889 -10.23424 -10.22592 -10.21090 -10.19911 -10.19402 -10.19206 -10.18909 -10.18645 -10.18565 -10.18384 -10.18251 -9.47866 -9.47345 -9.47029 -7.95602 -7.24246 -7.23726 -7.23399 -7.23396 -7.23350 -7.22870 -7.22840 -7.22562 -7.22527 -5.91934 -5.91557 -5.91140 -1.09119 -0.97041 -0.91669 -0.90443 -0.89435 -0.87591 -0.85478 -0.85007 -0.83446 -0.80855 -0.77255 -0.76106 -0.75733 -0.73670 -0.73025 -0.67304 -0.63893 -0.63197 -0.62554 -0.62246 -0.61291 -0.59051 -0.56842 -0.55511 -0.52497 -0.51777 -0.50577 -0.49872 -0.48838 -0.48567 -0.46673 -0.46104 -0.45828 -0.44982 -0.44358 -0.43874 -0.43332 -0.43039 -0.42845 -0.42008 -0.41378 -0.40120 -0.39480 -0.38874 -0.37913 -0.37286 -0.36423 -0.35364 -0.35130 -0.34419 -0.33446 -0.33154 -0.32971 -0.32267 -0.32016 -0.30920 -0.30089 -0.29686 -0.28261 -0.27140 -0.26747 -0.25612 -0.24824 -0.23198 -0.04626 -0.03752 -0.03345 -0.02596 -0.02311 -0.01464 -0.01276 -0.00160 0.00403 0.00728 0.01009 0.01374 0.01660 0.02346 0.02494 0.02724 0.03105 0.03414 0.03935 0.04120 0.04695 0.04937 0.04996 0.05442 0.05940 0.06054 0.06576 0.06690 0.06926 0.07193 0.07625 0.08074 0.08378 0.08798 0.09144 0.09289 0.09636 0.09899 0.10167 0.10236 0.10605 0.10691 0.11478 0.11524 0.11976 0.12209 0.12517 0.12625 0.12988 0.13241 0.13418 0.13602 0.13979 0.14122 0.14262 0.14713 0.14928 0.15378 0.15671 0.15801 0.16245 0.16342 0.16566 0.16823 0.17189 0.17453 0.17458 0.17832 0.18076 0.18322 0.18402 0.18610 0.18965 0.19184 0.19491 0.19573 0.19699 0.19940 0.20577 0.20810 0.20874 0.20923 0.21296 0.21555 0.21853 0.22223 0.22277 0.22516 0.22680 0.22842 0.23158 0.23468 0.23657 0.23779 0.23849 0.24135 0.24274 0.24563 0.24950 0.25282 0.25378 0.25581 0.25830 0.25866 0.25968 0.26514 0.26930 0.27271 0.27544 0.27800 0.27964 0.28254 0.28516 0.28671 0.28719 0.29438 0.29616 0.29677 0.29887 0.30011 0.30708 0.30775 0.31215 0.31477 0.31958 0.32261 0.32574 0.32591 0.33132 0.33432 0.33696 0.33791 0.34145 0.34436 0.34843 0.35229 0.35369 0.35567 0.35884 0.36233 0.36668 0.37005 0.37461 0.37965 0.38342 0.38973 0.39188 0.39377 0.39557 0.39826 0.40359 0.40822 0.41010 0.41163 0.41422 0.41907 0.42430 0.42514 0.42655 0.42887 0.43411 0.43747 0.44148 0.44471 0.44555 0.44973 0.45774 0.46096 0.46454 0.46584 0.47455 0.47619 0.47943 0.48294 0.48479 0.48951 0.49445 0.49831 0.50323 0.50696 0.51189 0.51443 0.51543 0.51925 0.52455 0.52782 0.53390 0.53711 0.53805 0.54219 0.54784 0.54787 0.54889 0.55532 0.55856 0.56115 0.56375 0.56785 0.56875 0.56987 0.57532 0.57794 0.58235 0.58613 0.58987 0.59084 0.59341 0.59510 0.59723 0.60114 0.60501 0.60772 0.61046 0.61543 0.61910 0.62289 0.62534 0.62605 0.63039 0.63499 0.63837 0.64040 0.64347 0.64583 0.65042 0.65596 0.65691 0.66277 0.66724 0.66809 0.67452 0.67868 0.68278 0.68675 0.69242 0.69338 0.70082 0.70211 0.70459 0.70809 0.71323 0.71919 0.72468 0.72654 0.72919 0.72959 0.73550 0.73675 0.73957 0.74456 0.74586 0.75475 0.75853 0.76527 0.77074 0.77232 0.77923 0.78489 0.78802 0.79116 0.79272 0.79668 0.80457 0.81019 0.81170 0.82072 0.82179 0.83132 0.83361 0.83941 0.84311 0.84643 0.85230 0.85526 0.85803 0.86529 0.87208 0.87686 0.88143 0.88221 0.88666 0.90148 0.90347 0.90852 0.91507 0.92251 0.92722 0.93724 0.93891 0.94444 0.94942 0.95358 0.95824 0.96724 0.97158 0.98366 0.98720 0.99100 0.99528 0.99901 1.00735 1.01944 1.02272 1.02870 1.03287 1.03970 1.04578 1.04901 1.05475 1.05851 1.06642 1.06987 1.07149 1.07594 1.08027 1.08341 1.09262 1.09762 1.10256 1.10593 1.10894 1.11171 1.11740 1.12132 1.12722 1.12982 1.13615 1.13799 1.14012 1.14309 1.14641 1.15741 1.15946 1.16178 1.16257 1.16911 1.17151 1.17885 1.18173 1.18616 1.18728 1.18941 1.19645 1.20150 1.20663 1.20895 1.21057 1.21217 1.21632 1.21942 1.22386 1.22699 1.23313 1.23792 1.24044 1.24463 1.24869 1.25394 1.26042 1.26206 1.26394 1.26674 1.27159 1.27921 1.27985 1.28670 1.29550 1.29715 1.29918 1.30421 1.30664 1.31094 1.31900 1.32131 1.32600 1.32937 1.33694 1.33883 1.34288 1.34579 1.35045 1.35568 1.35800 1.35999 1.36840 1.37225 1.37521 1.37832 1.38162 1.38374 1.38732 1.39762 1.40174 1.40673 1.41526 1.41806 1.42379 1.42818 1.43138 1.43608 1.43856 1.44641 1.45126 1.45575 1.46046 1.46285 1.47211 1.47606 1.48029 1.49315 1.49408 1.50488 1.51083 1.51525 1.51686 1.52477 1.53028 1.54082 1.54153 1.54892 1.55619 1.56263 1.57301 1.57423 1.59291 1.59519 1.59780 1.60427 1.60790 1.61722 1.62539 1.64207 1.65426 1.65652 1.66515 1.66706 1.67427 1.67746 1.68072 1.69313 1.69481 1.69963 1.70812 1.71000 1.71491 1.72611 1.73373 1.73870 1.74206 1.75080 1.76103 1.76574 1.77575 1.78777 1.80532 1.81112 1.81452 1.82620 1.83392 1.83593 1.84635 1.85437 1.86682 1.87546 1.88894 1.89351 1.89580 1.90112 1.90538 1.91872 1.92484 1.93705 1.94365 1.95035 1.95701 1.96463 1.97615 1.98006 1.98175 1.98910 2.00489 2.00772 2.01771 2.02350 2.02637 2.03005 2.03276 2.04440 2.05326 2.05626 2.05896 2.07016 2.07827 2.08356 2.09803 2.10147 2.10412 2.11219 2.11468 2.11912 2.12864 2.13479 2.13777 2.14358 2.15135 2.16128 2.16667 2.17760 2.18452 2.18879 2.20226 2.20635 2.20894 2.21312 2.21455 2.22227 2.23069 2.23958 2.25276 2.25522 2.26059 2.26962 2.27974 2.28436 2.29049 2.30206 2.31440 2.32244 2.32894 2.33317 2.34066 2.35249 2.35765 2.36696 2.37629 2.39170 2.40097 2.41116 2.41313 2.41544 2.42214 2.42909 2.43006 2.44524 2.45492 2.46829 2.47508 2.50016 2.50218 2.51506 2.52233 2.53272 2.53874 2.55778 2.56656 2.56706 2.57669 2.58172 2.59086 2.60480 2.61702 2.63262 2.63872 2.64443 2.65669 2.67047 2.67560 2.68252 2.68979 2.71672 2.72669 2.73824 2.75668 2.76369 2.77639 2.78654 2.79066 2.79733 2.80464 2.81121 2.81563 2.82596 2.83213 2.84199 2.84902 2.85186 2.85793 2.85962 2.86837 2.87571 2.87960 2.88569 2.89561 2.89718 2.90293 2.90631 2.91252 2.91596 2.92030 2.93155 2.93658 2.94879 2.95353 2.95697 2.96072 2.96539 2.97707 2.97984 2.98834 3.00267 3.00980 3.01685 3.02233 3.02815 3.03701 3.05235 3.05637 3.06552 3.07262 3.08190 3.08307 3.10411 3.10822 3.11781 3.12152 3.13484 3.13989 3.14656 3.17017 3.17288 3.17955 3.18615 3.19524 3.19740 3.20171 3.21339 3.22891 3.23369 3.24015 3.24338 3.24972 3.26151 3.26586 3.27716 3.27861 3.28416 3.28958 3.29273 3.29688 3.30589 3.31237 3.31915 3.32583 3.32792 3.33495 3.35658 3.35829 3.37272 3.37721 3.38660 3.39213 3.39616 3.40144 3.40899 3.41180 3.42410 3.43286 3.44381 3.44885 3.45575 3.45961 3.46885 3.48856 3.50120 3.51252 3.51919 3.52634 3.53292 3.54773 3.55083 3.56218 3.56803 3.57686 3.58499 3.58817 3.59236 3.60791 3.61551 3.62026 3.63627 3.64040 3.64261 3.65761 3.66011 3.66927 3.67474 3.68837 3.69744 3.70491 3.71632 3.73273 3.75467 3.76917 3.78187 3.78448 3.78949 3.80708 3.83329 3.83988 3.84484 3.85716 3.86428 3.87793 3.88154 3.88723 3.90148 3.91111 3.92672 3.93791 3.96614 3.98654 3.99195 4.00370 4.01124 4.01627 4.01989 4.06574 4.07313 4.08172 4.09775 4.11191 4.11489 4.14742 4.16666 4.17063 4.17937 4.18674 4.19830 4.20421 4.20988 4.22068 4.22501 4.22951 4.25174 4.26332 4.26602 4.27317 4.28115 4.28421 4.29478 4.30600 4.31432 4.33684 4.33968 4.34628 4.34959 4.36059 4.37489 4.37802 4.38854 4.39336 4.40200 4.40905 4.41695 4.42618 4.43244 4.43980 4.44648 4.44863 4.46768 4.47875 4.48025 4.49735 4.51441 4.51943 4.53827 4.54321 4.54800 4.55639 4.58151 4.58305 4.59717 4.61047 4.62481 4.63487 4.64494 4.66160 4.66853 4.66973 4.69641 4.70122 4.71946 4.72477 4.74111 4.76312 4.76950 4.79262 4.80364 4.84235 4.84795 4.85976 4.87913 4.88390 4.90414 4.92811 4.93403 4.95026 4.95726 4.98457 4.99290 5.00111 5.03387 5.05085 5.08611 5.09100 5.10749 5.13900 5.15808 5.16142 5.18470 5.19205 5.19386 5.20517 5.21125 5.24264 5.24417 5.25576 5.26621 5.26837 5.27387 5.27859 5.30403 5.35017 5.36946 5.39723 5.41577 5.43135 5.44399 5.45775 5.49733 5.52206 5.56576 5.58857 5.65296 5.71002 5.75240 5.78251 5.81851 5.82694 5.84155 5.84366 5.84978 5.87983 5.88113 5.93313 5.95612 6.00831 6.05355 6.07356 6.12865 6.18137 6.18604 6.21828 6.38733 6.50508 6.54773 6.58979 6.68154 7.09645 7.11379 7.12337 7.13861 7.14718 7.15635 7.16819 7.17981 7.18729 7.19955 7.21193 7.21660 7.22915 7.26917 7.27142 7.28379 7.29616 7.30218 7.30550 7.30949 7.31694 7.34501 7.35610 7.36486 7.37403 7.38021 7.38775 7.41028 7.42935 7.43471 7.43815 7.44512 7.45139 7.45921 7.47483 7.49273 7.50122 7.54474 7.56299 7.57417 7.58223 7.60467 7.62052 7.63171 7.64174 7.65881 7.67658 7.73947 7.78110 7.80722 7.84544 7.85039 7.86366 7.87631 7.88743 7.88997 7.90367 7.93471 7.93808 7.94959 7.95472 7.95503 7.95981 7.97026 7.97178 8.01717 8.08979 8.10942 8.11760 8.16238 8.24267 8.24973 8.26583 8.28348 8.28502 8.31349 8.39167 8.40473 8.42472 8.43489 8.45317 8.56903 8.59753 8.64720 9.34550 9.37364 10.02705 10.04077 10.09795 10.18740 10.45112 10.47705 10.50450 10.52233 10.54817 10.56879 10.57629 10.66199 10.71220 10.78818 10.81084 10.91129 10.97947 11.09034 11.17794 11.27345 11.35681 11.49719 12.29322 17.53822 17.96702 18.02303 23.95248 24.01766 24.36115 24.43374 24.91716 24.95805 24.96334 24.97470 25.00075 25.03531 25.15060 25.34206 25.36319 25.40199 25.40528 25.77813 25.78743 26.05364 26.06431 26.26966 26.85215 27.05813 27.24795 28.10684 28.16338 28.59456 36.17433 36.22016 36.33106 36.42859 189.60691 216.03887 216.05525 216.12565 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 -0.798602 -0.383378 -0.486180 -0.515709 0.150304 -0.398361 -0.799711 -0.902481 0.038846 -0.697138 0.770340 1.366973 -0.357373 -0.175143 0.432942 -0.971635 -0.706675 0.373608 0.542828 0.154838 1.152372 -0.596201 -1.200583 1.213006 0.429117 0.167946 0.180019 0.195955 0.188984 0.152768 0.154270 0.164578 0.160120 0.246586 0.213781 0.169092 0.167193 0.202704 -0.00000 -0.9120 -5.1655 -1.6232 5.4908 -184.7240 -167.6226 -180.7498 0.0724 -1.4237 -2.6264 -7.0252 10.0762 -3.0510 0.0724 -1.4237 -2.6264 6.2508 -28.2071 -26.3607 2.8261 -122.0718 -11.7861 -29.4135 -2.9781 13.5425 -19.5228 -10105.4885 -3767.3936 -2403.9637 121.6116 -249.9156 -8.3032 10.3892 -126.2377 44.3675 -2389.3818 -2152.4434 -984.6418 -29.7263 66.8676 -43.5777 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-323 PAULAPLA 2021-07-23T00:00:00.000 0 Single Point imibenconazole_cis CONF16 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2653.8917913 RMSD=5.289e-09 Dipole=0.8363531,-1.4308771,1.3855712 Quadrupole=-5.500251,6.5769864,-1.0767353,-0.7764487,0.5810057,-3.3067886 PG=C01 [X(C17H13Cl3N4S1)] 0 -1.4539769451 -0.4401314421 3.5851004353 0 4.2544100085 1.8260992688 -3.7308181167 0 -4.2905553226 3.3655059711 0.9574672549 0 1.6788640762 -2.701160988 0.9488480901 0 -1.8847245438 -1.9452102738 -0.3868120174 0 0.2871380861 -0.4460672296 1.0695502942 0 -1.428324989 -1.780966344 -1.6557164019 0 -3.5523117749 -1.0359774861 -1.4700721681 0 -1.0408800195 -2.5263829739 0.6424824543 0 3.0011469225 -1.4389023786 1.2165215004 0 0.2213172732 -1.7003263556 0.8931045105 0 3.3146783042 -0.6246069464 -0.0105870603 0 3.9465168305 -1.2131242829 -1.111877186 0 2.9863194026 0.7324121475 -0.0702863438 0 -0.8244434119 0.4062846329 1.0509132643 0 4.2399512417 -0.4724563649 -2.2529866366 0 3.2752504529 1.4918851289 -1.2027714061 0 -3.1506835088 -1.4948249097 -0.2956095839 0 -1.692294912 0.5469648962 2.1437530758 0 -1.0317865358 1.2395396535 -0.0578647871 0 3.8946746606 0.8755322562 -2.2833974683 0 -2.7503038458 1.450510566 2.1297163199 0 -2.0882219529 2.138243141 -0.0993707205 0 -2.9402657746 2.2310405846 0.9972177614 0 -2.4636000988 -1.2317612706 -2.2657559807 0 -0.785105713 -3.5464419779 0.3524092136 0 -1.6224717591 -2.5719884049 1.5652689482 0 3.8599392136 -2.0386403275 1.5254701896 0 2.6952475628 -0.8129367293 2.0539957166 0 4.2104199308 -2.2651527135 -1.0844715222 0 2.492241758 1.2022040951 0.7706900839 0 4.7285809601 -0.9351556659 -3.1014076501 0 3.0153898122 2.5423851138 -1.2421567837 0 -3.7125952156 -1.5127332145 0.6250405164 0 -0.3580588004 1.1514693265 -0.901190718 0 -3.4097637203 1.5335958709 2.9831601632 0 -2.2475488711 2.7543573499 -0.9749300988 0 -2.4339245043 -0.9652450719 -3.3112393571