Gaussian 16 GINC-BELVIS28 APULGAR Optimization boscalid CONF1 water EM64L-G16RevC.01 12-Jan-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 35 35 88 88 594 (5D, 7F) 6-311+G(d,p) 99 99 C1[X(C18H12Cl2N2O)] C1[X(C18H12Cl2N2O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 331.1113999999998 0 1 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;4;5;3;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0Cl0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.7791,-.8868,-.0603;2.6237,1.8683,.6703;.6228,1.6534,-2.8552;1.6523,-.0274,-1.796;.3041,2.3595,1.6988;1.1745,-1.4903,.1472;2.0605,-.8771,-.7449;-.2941,-1.3462,.0768;1.7128,-2.2997,1.1514;3.4268,-1.1322,-.6552;-1.0157,-1.0423,1.2296;-.9924,-1.5421,-1.1137;3.0714,-2.5408,1.2467;3.9335,-1.9646,.3246;.8639,1.0667,-1.8081;.2281,1.5533,-.5495;-2.3938,-.9099,1.1987;-2.3706,-1.4094,-1.1605;-3.0596,-1.0853,-.0023;-1.1444,1.7787,-.5756;.8944,1.9118,.6169;-1.7834,2.2476,.5553;-1.0168,2.5002,1.6781;1.0389,-2.7809,1.8485;4.0979,-.6531,-1.3565;2.1048,-.2035,-2.6838;-.497,-.879,2.1655;-.4652,-1.8112,-2.0191;3.4518,-3.1886,2.0246;4.9977,-2.1509,.3748;-2.9345,-.6528,2.0991;-2.8976,-1.5619,-2.0923;-1.7079,1.5644,-1.4732;-2.8516,2.4063,.5712;-1.4747,2.8493,2.5944; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-3049846/Gau-9352.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-3049846/" chk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/boscalid/water/CONF1/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 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=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 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 boscalid CONF1 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 35 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -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 1 2 3 4 4 4 5 5 6 6 6 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 16 16 17 17 18 18 20 20 22 22 23 19 21 15 7 15 26 21 23 7 8 9 10 11 12 13 24 14 25 17 27 18 28 14 29 30 16 20 21 19 31 19 32 22 33 23 34 35 1.7318 1.7307 1.2243 1.4119 1.3486 1.0119 1.3113 1.3286 1.3989 1.4774 1.3976 1.3928 1.3935 1.3941 1.3831 1.0825 1.3819 1.0825 1.3848 1.0824 1.3853 1.0817 1.3876 1.0815 1.0815 1.4917 1.3912 1.3903 1.3844 1.0812 1.3861 1.0813 1.3809 1.0813 1.3828 1.0801 1.0822 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 15 21 7 7 8 4 4 6 6 6 11 6 6 13 7 7 14 8 8 17 8 8 18 9 9 14 10 10 13 3 3 4 15 15 20 11 11 19 12 12 19 1 1 17 16 16 22 2 2 5 20 20 23 5 5 22 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 15 26 26 23 8 9 9 6 10 10 11 12 12 13 24 24 14 25 25 17 27 27 18 28 28 14 29 29 13 30 30 4 16 16 20 21 21 19 31 31 19 32 32 17 18 18 22 33 33 5 16 16 23 34 34 22 35 35 131.5986 114.7784 113.2528 118.0913 123.8107 117.9134 118.2702 123.7436 116.2191 119.9948 119.7754 121.6637 118.5383 121.9248 118.7127 119.3178 121.046 119.0365 119.9084 121.179 119.9981 118.803 120.9103 120.3745 118.7126 119.4803 119.9673 120.5429 119.5664 119.8334 120.595 120.7689 118.7738 120.4182 117.2307 125.9927 116.5385 119.0673 120.1182 120.8023 119.2575 120.0317 120.7103 119.4748 119.4966 121.0275 119.7489 119.8387 120.3975 115.6524 119.8892 124.3656 118.0641 121.3089 120.625 122.9893 116.2099 120.7887 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 26 26 7 7 26 26 23 23 21 21 8 8 9 9 7 7 9 9 7 7 8 8 4 4 6 6 6 6 12 12 6 6 11 11 6 6 24 24 7 7 25 25 8 8 27 27 8 8 28 28 9 9 29 29 3 3 4 4 15 15 21 21 15 15 20 20 11 11 31 31 12 12 32 32 16 16 33 33 20 20 34 34 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 22 22 22 22 7 7 7 7 15 15 15 15 21 21 23 23 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 14 14 14 14 16 16 16 16 20 20 20 20 21 21 21 21 19 19 19 19 19 19 19 19 22 22 22 22 23 23 23 23 6 10 6 10 3 16 3 16 2 16 22 35 4 10 4 10 11 12 11 12 13 24 13 24 14 25 14 25 17 27 17 27 18 28 18 28 14 29 14 29 13 30 13 30 19 31 19 31 19 32 19 32 10 30 10 30 20 21 20 21 22 33 22 33 2 5 2 5 1 18 1 18 1 17 1 17 23 34 23 34 5 35 5 35 52.5938 -129.7842 -134.984 42.638 -179.0342 -1.3361 8.4537 -173.8482 175.4654 -1.0156 -2.6636 178.594 1.442 -176.0947 -179.4404 3.0229 -132.1103 49.6456 48.7751 -129.4691 -2.4241 -179.9729 176.7435 -0.8054 -179.1126 1.9901 -1.3958 179.707 -179.5381 2.1037 -1.2393 -179.5975 179.6753 0.2751 1.4101 -177.9901 0.1241 -178.7632 177.6586 -1.2288 -0.9638 179.8561 177.924 -1.2561 0.0565 -178.6837 178.4339 -0.3063 -0.3987 179.8309 179.0113 -0.7591 1.5932 -179.233 -179.5259 -0.3522 49.3031 -124.872 -128.4405 57.3845 -179.094 2.3095 -4.3603 177.0432 2.3537 178.6947 -171.8571 4.4839 -178.619 0.9968 0.1123 179.7282 178.7873 -0.8284 -1.4439 178.9403 1.1358 -178.3535 179.7243 0.235 2.5704 -178.743 -177.9367 0.7499 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 617 A 594 A 958 617 2202.1473231928 35 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= 594 RedAO= T EigKep= 1.04D-06 NBF= 594 NBsUse= 590 1.00D-06 EigRej= 7.84D-07 NBFU= 590 Berny optimization. local minimum Step number 14 out of a maximum of 189 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00490 0.01459 0.01719 0.01803 0.01846 0.01901 0.02017 0.02150 0.02205 0.02212 0.02224 0.02230 0.02243 0.02256 0.02263 0.02267 0.02279 0.02282 0.02284 0.02291 0.02295 0.02301 0.02319 0.02336 0.02372 0.02516 0.02585 0.02815 0.03673 0.03959 0.05716 0.10671 0.15728 0.15966 0.15989 0.15995 0.15998 0.15998 0.15999 0.16000 0.16003 0.16027 0.16069 0.16196 0.19877 0.22015 0.22038 0.22123 0.22723 0.23121 0.23420 0.23825 0.24458 0.24742 0.24934 0.24993 0.25071 0.25171 0.25347 0.27747 0.28690 0.32375 0.33738 0.35491 0.35700 0.35702 0.35727 0.35751 0.35809 0.35814 0.35826 0.35841 0.35870 0.35897 0.36004 0.39498 0.42750 0.42918 0.43327 0.43402 0.43808 0.45450 0.45665 0.46402 0.46970 0.47162 0.47419 0.47807 0.48075 0.48207 0.48321 0.48391 0.50625 0.51339 0.56514 0.58597 0.64252 0.91684 1.27630 -3.37889341e-07 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 3.33950 3.33844 2.34227 2.70006 2.55879 1.91851 2.49289 2.53528 2.65967 2.80698 2.65580 2.64346 2.64728 2.64818 2.62590 2.04777 2.62359 2.04844 2.62921 2.04692 2.62982 2.04591 2.63597 2.04800 2.04773 2.83361 2.64148 2.64224 2.62596 2.04532 2.62844 2.04558 2.62073 2.04550 2.62461 2.04455 2.04785 2.29955 2.00698 1.96809 2.05535 2.16351 2.05174 2.06773 2.15876 2.02370 2.10041 2.09374 2.11977 2.06941 2.12876 2.06809 2.08559 2.11059 2.07141 2.10091 2.11456 2.09118 2.07696 2.11167 2.09463 2.07688 2.08829 2.09221 2.10254 2.08507 2.09221 2.10579 2.10216 2.07096 2.10937 2.04733 2.20117 2.03227 2.07353 2.10353 2.10586 2.07540 2.10302 2.10477 2.08079 2.08080 2.12156 2.09097 2.07981 2.11187 2.00972 2.09639 2.17547 2.06408 2.11560 2.10337 2.14531 2.02631 2.11148 0.94027 -2.22847 -2.35418 0.76027 -3.13861 -0.03791 0.15321 -3.02927 3.06349 -0.01701 -0.04354 3.11307 0.05199 -3.06132 -3.11195 0.05792 -2.33839 0.82832 0.82574 -2.29073 -0.04288 3.14043 3.07763 -0.02225 3.13713 0.02048 -0.03063 3.13590 -3.13418 0.04130 -0.01699 -3.12469 3.13629 -0.00863 0.01947 -3.12544 -0.00066 -3.12409 3.09881 -0.02462 -0.01431 -3.13978 3.10193 -0.02355 -0.00020 -3.11731 3.10777 -0.00934 -0.00472 3.13532 3.14016 -0.00299 0.02979 -3.12805 -3.13008 -0.00473 0.90831 -2.15585 -2.19311 1.02591 -3.13765 0.03884 -0.06591 3.11059 0.05812 3.13578 -3.00663 0.07103 -3.11696 0.01566 0.00012 3.13273 3.11938 -0.01323 -0.02066 3.12992 0.01280 -3.11147 3.11883 -0.00543 0.04520 -3.11213 -3.11360 0.01226 -0.00002 -0.00002 0.00007 -0.00003 0.00004 0.00002 0.00011 0.00001 0.00004 0.00005 -0.00002 -0.00000 -0.00002 0.00003 0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00001 0.00001 -0.00003 0.00001 0.00001 0.00001 0.00004 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00003 0.00003 -0.00000 -0.00002 -0.00003 0.00002 0.00002 -0.00004 0.00003 0.00000 -0.00003 0.00002 0.00001 -0.00002 -0.00001 0.00003 -0.00003 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00000 0.00004 -0.00003 0.00001 -0.00003 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00002 0.00000 -0.00003 0.00006 -0.00003 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00003 -0.00003 0.00001 -0.00001 0.00003 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00006 0.00001 0.00001 -0.00003 0.00000 0.00001 0.00000 -0.00001 -0.00006 0.00001 -0.00004 -0.00003 -0.00004 -0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00001 0.00003 -0.00000 -0.00000 0.00003 -0.00004 -0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00007 -0.00001 -0.00012 -0.00005 -0.00012 0.00005 0.00007 -0.00010 0.00006 0.00004 -0.00006 0.00003 0.00003 -0.00006 -0.00003 0.00009 -0.00009 0.00006 0.00003 -0.00002 -0.00002 0.00004 -0.00002 0.00001 0.00002 -0.00001 0.00000 0.00001 0.00006 -0.00005 -0.00001 0.00001 0.00007 -0.00010 0.00005 -0.00007 0.00003 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00002 -0.00005 0.00001 0.00003 0.00001 -0.00003 0.00002 0.00002 -0.00002 -0.00000 0.00002 0.00000 -0.00002 0.00157 0.00143 -0.00031 -0.00044 -0.00100 -0.00154 0.00084 0.00030 0.00006 0.00010 -0.00017 -0.00010 -0.00004 0.00010 -0.00001 0.00013 -0.00035 -0.00026 -0.00038 -0.00029 -0.00000 -0.00010 0.00002 -0.00008 -0.00006 0.00005 -0.00020 -0.00008 -0.00022 -0.00023 -0.00031 -0.00032 0.00028 0.00003 0.00037 0.00013 -0.00005 0.00001 0.00005 0.00010 0.00014 0.00012 0.00003 0.00000 0.00000 0.00021 0.00001 0.00022 -0.00012 -0.00024 0.00012 0.00000 -0.00002 0.00000 -0.00008 -0.00006 0.00058 0.00052 0.00111 0.00105 -0.00019 -0.00009 -0.00014 -0.00004 0.00016 0.00012 0.00010 0.00006 0.00033 0.00026 0.00013 0.00005 -0.00027 -0.00020 -0.00016 -0.00008 0.00008 0.00028 -0.00003 0.00017 0.00009 0.00001 -0.00011 -0.00019 -0.00007 -0.00009 0.00003 -0.00003 0.00009 0.00003 0.00015 0.00001 0.00012 0.00012 -0.00001 0.00002 -0.00000 0.00005 0.00002 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00002 0.00001 -0.00004 0.00003 0.00003 0.00002 0.00006 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00008 0.00003 -0.00005 0.00001 0.00003 0.00002 -0.00004 -0.00002 0.00004 -0.00002 -0.00005 0.00006 -0.00001 -0.00002 -0.00003 0.00005 -0.00003 0.00002 0.00001 0.00002 -0.00005 0.00003 -0.00001 -0.00001 0.00002 0.00001 0.00006 -0.00006 0.00005 -0.00000 -0.00005 -0.00005 0.00007 -0.00001 0.00006 -0.00010 0.00004 0.00002 0.00003 -0.00005 0.00004 0.00002 -0.00006 0.00002 0.00004 -0.00006 0.00005 -0.00006 0.00002 -0.00012 0.00019 -0.00008 -0.00003 0.00002 0.00001 0.00003 0.00000 -0.00003 -0.00021 -0.00024 -0.00109 -0.00113 -0.00020 -0.00010 0.00067 0.00077 -0.00032 -0.00016 0.00022 0.00015 -0.00024 -0.00021 -0.00017 -0.00013 -0.00009 0.00008 -0.00016 0.00000 0.00002 0.00002 0.00009 0.00010 0.00021 0.00003 0.00018 -0.00000 0.00028 0.00019 0.00012 0.00003 -0.00033 0.00004 -0.00016 0.00020 0.00006 0.00004 0.00005 0.00003 -0.00010 -0.00005 0.00008 0.00013 -0.00004 -0.00019 0.00006 -0.00009 0.00012 0.00033 -0.00024 -0.00004 -0.00001 -0.00006 0.00000 -0.00004 -0.00011 -0.00018 -0.00020 -0.00027 0.00027 -0.00003 0.00032 0.00003 0.00014 -0.00004 0.00007 -0.00011 -0.00007 -0.00001 0.00008 0.00014 0.00003 -0.00003 -0.00018 -0.00024 -0.00027 -0.00012 0.00003 0.00017 -0.00001 0.00006 -0.00015 -0.00008 -0.00013 -0.00009 0.00004 -0.00006 0.00009 0.00004 0.00015 0.00000 0.00007 0.00014 -0.00004 -0.00001 -0.00004 0.00004 0.00001 0.00001 0.00001 -0.00000 -0.00002 0.00001 -0.00002 -0.00002 0.00000 -0.00000 0.00001 0.00004 -0.00008 0.00001 0.00002 0.00002 0.00007 0.00002 0.00001 -0.00000 -0.00003 0.00000 0.00001 -0.00015 0.00001 -0.00017 -0.00005 -0.00009 0.00007 0.00002 -0.00012 0.00009 0.00002 -0.00012 0.00010 0.00002 -0.00008 -0.00006 0.00014 -0.00011 0.00007 0.00004 -0.00000 -0.00007 0.00007 -0.00003 -0.00000 0.00003 -0.00000 0.00006 -0.00006 0.00010 -0.00005 -0.00006 -0.00004 0.00013 -0.00011 0.00011 -0.00017 0.00007 0.00004 0.00002 -0.00006 0.00004 0.00002 -0.00006 0.00001 0.00006 -0.00007 0.00000 -0.00005 0.00005 -0.00012 0.00017 -0.00006 -0.00001 -0.00000 0.00001 0.00005 0.00000 -0.00006 0.00136 0.00119 -0.00140 -0.00157 -0.00119 -0.00164 0.00151 0.00107 -0.00026 -0.00006 0.00005 0.00005 -0.00029 -0.00011 -0.00018 -0.00000 -0.00044 -0.00018 -0.00055 -0.00028 0.00001 -0.00008 0.00011 0.00002 0.00015 0.00008 -0.00002 -0.00008 0.00006 -0.00005 -0.00019 -0.00030 -0.00005 0.00007 0.00021 0.00033 0.00001 0.00005 0.00009 0.00014 0.00004 0.00007 0.00011 0.00013 -0.00004 0.00002 0.00007 0.00013 -0.00000 0.00009 -0.00012 -0.00003 -0.00003 -0.00006 -0.00007 -0.00010 0.00047 0.00034 0.00091 0.00078 0.00007 -0.00012 0.00018 -0.00001 0.00029 0.00008 0.00016 -0.00005 0.00026 0.00025 0.00021 0.00020 -0.00025 -0.00023 -0.00034 -0.00032 -0.00019 0.00015 0.00000 0.00035 0.00008 0.00008 -0.00027 -0.00027 3.33938 3.33836 2.34232 2.70000 2.55888 1.91855 2.49304 2.53528 2.65974 2.80712 2.65576 2.64345 2.64723 2.64822 2.62592 2.04777 2.62360 2.04843 2.62919 2.04693 2.62980 2.04589 2.63598 2.04800 2.04774 2.83365 2.64140 2.64225 2.62598 2.04534 2.62851 2.04560 2.62074 2.04550 2.62458 2.04456 2.04786 2.29940 2.00699 1.96791 2.05531 2.16342 2.05181 2.06775 2.15864 2.02379 2.10043 2.09362 2.11987 2.06943 2.12868 2.06803 2.08573 2.11048 2.07148 2.10095 2.11456 2.09111 2.07703 2.11164 2.09463 2.07691 2.08829 2.09227 2.10248 2.08518 2.09216 2.10573 2.10212 2.07109 2.10926 2.04744 2.20100 2.03234 2.07357 2.10355 2.10580 2.07544 2.10304 2.10470 2.08081 2.08086 2.12149 2.09097 2.07976 2.11193 2.00961 2.09655 2.17541 2.06407 2.11560 2.10338 2.14536 2.02631 2.11142 0.94163 -2.22728 -2.35558 0.75869 -3.13981 -0.03955 0.15472 -3.02821 3.06323 -0.01707 -0.04349 3.11312 0.05171 -3.06143 -3.11213 0.05792 -2.33883 0.82814 0.82519 -2.29102 -0.04287 3.14036 3.07774 -0.02223 3.13728 0.02056 -0.03065 3.13582 -3.13412 0.04126 -0.01718 -3.12499 3.13624 -0.00856 0.01968 -3.12511 -0.00065 -3.12404 3.09890 -0.02448 -0.01427 -3.13971 3.10203 -0.02342 -0.00024 -3.11729 3.10784 -0.00921 -0.00472 3.13541 3.14004 -0.00302 0.02976 -3.12811 -3.13015 -0.00483 0.90878 -2.15551 -2.19220 1.02670 -3.13758 0.03872 -0.06573 3.11057 0.05842 3.13585 -3.00646 0.07098 -3.11669 0.01591 0.00033 3.13293 3.11914 -0.01346 -0.02099 3.12959 0.01261 -3.11131 3.11884 -0.00508 0.04527 -3.11205 -3.11387 0.01199 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000115 0.000018 0.001595 0.000394 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.688843e-07 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 1 2 3 4 4 4 5 5 6 6 6 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 16 16 17 17 18 18 20 20 22 22 23 19 21 15 7 15 26 21 23 7 8 9 10 11 12 13 24 14 25 17 27 18 28 14 29 30 16 20 21 19 31 19 32 22 33 23 34 35 1.7672 1.7666 1.2395 1.4288 1.3541 1.0152 1.3192 1.3416 1.4074 1.4854 1.4054 1.3989 1.4009 1.4014 1.3896 1.0836 1.3883 1.084 1.3913 1.0832 1.3916 1.0826 1.3949 1.0838 1.0836 1.4995 1.3978 1.3982 1.3896 1.0823 1.3909 1.0825 1.3868 1.0824 1.3889 1.0819 1.0837 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 15 21 7 7 8 4 4 6 6 6 11 6 6 13 7 7 14 8 8 17 8 8 18 9 9 14 10 10 13 3 3 4 15 15 20 11 11 19 12 12 19 1 1 17 16 16 22 2 2 5 20 20 23 5 5 22 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 15 26 26 23 8 9 9 6 10 10 11 12 12 13 24 24 14 25 25 17 27 27 18 28 28 14 29 29 13 30 30 4 16 16 20 21 21 19 31 31 19 32 32 17 18 18 22 33 33 5 16 16 23 34 34 22 35 35 131.7546 114.9915 112.7632 117.7631 123.9598 117.5563 118.4719 123.6876 115.9494 120.3447 119.9622 121.454 118.5685 121.969 118.493 119.4953 120.9281 118.683 120.3733 121.1553 119.8157 119.0011 120.9898 120.0133 118.9966 119.6501 119.875 120.4666 119.4659 119.8748 120.6528 120.4446 118.6571 120.8578 117.3036 126.118 116.4407 118.8047 120.5233 120.6569 118.9117 120.494 120.5942 119.2207 119.2211 121.5562 119.8036 119.1641 121.0015 115.1486 120.1141 124.6452 118.2633 121.2149 120.5142 122.9169 116.0988 120.9786 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 15 15 26 26 7 7 26 26 23 23 21 21 8 8 9 9 7 7 9 9 7 7 8 8 4 4 6 6 6 6 12 12 6 6 11 11 6 6 24 24 7 7 25 25 8 8 27 27 8 8 28 28 9 9 29 29 3 3 4 4 15 15 21 21 15 15 20 20 11 11 31 31 12 12 32 32 16 16 33 33 20 20 34 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 22 22 22 7 7 7 7 15 15 15 15 21 21 23 23 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 14 14 14 14 16 16 16 16 20 20 20 20 21 21 21 21 19 19 19 19 19 19 19 19 22 22 22 22 23 23 23 6 10 6 10 3 16 3 16 2 16 22 35 4 10 4 10 11 12 11 12 13 24 13 24 14 25 14 25 17 27 17 27 18 28 18 28 14 29 14 29 13 30 13 30 19 31 19 31 19 32 19 32 10 30 10 30 20 21 20 21 22 33 22 33 2 5 2 5 1 18 1 18 1 17 1 17 23 34 23 34 5 35 5 53.8733 -127.6818 -134.8847 43.5602 -179.8293 -2.1719 8.778 -173.5645 175.5249 -0.9745 -2.4946 178.366 2.9788 -175.4009 -178.3017 3.3186 -133.9801 47.4591 47.3114 -131.2494 -2.4568 179.9336 176.335 -1.2746 179.7443 1.1733 -1.755 179.6739 -179.5755 2.3665 -0.9735 -179.0314 179.696 -0.4944 1.1157 -179.0747 -0.0377 -178.9969 177.5486 -1.4106 -0.8197 -179.8961 177.7273 -1.3491 -0.0116 -178.6086 178.0619 -0.5352 -0.2705 179.6405 179.918 -0.1711 1.7068 -179.2241 -179.3402 -0.2711 52.0424 -123.521 -125.6562 58.7805 -179.7743 2.2254 -3.7762 178.2235 3.3302 179.6668 -172.267 4.0696 -178.5884 0.8971 0.0066 179.4922 178.7274 -0.7582 -1.1835 179.331 0.7333 -178.2738 178.696 -0.3111 2.5895 -178.312 -178.3962 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0508402581 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 331.1113999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;4;5;3;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0Cl0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.7791,-.8868,-.0603;2.6237,1.8683,.6703;.6228,1.6534,-2.8552;1.6523,-.0275,-1.796;.3041,2.3595,1.6988;1.1745,-1.4903,.1472;2.0605,-.8772,-.7449;-.2941,-1.3462,.0768;1.7128,-2.2998,1.1513;3.4268,-1.1322,-.6552;-1.0157,-1.0423,1.2296;-.9924,-1.5421,-1.1137;3.0714,-2.5408,1.2467;3.9335,-1.9646,.3246;.8639,1.0667,-1.8081;.2281,1.5533,-.5495;-2.3938,-.9099,1.1987;-2.3705,-1.4094,-1.1605;-3.0596,-1.0853,-.0023;-1.1444,1.7787,-.5756;.8944,1.9118,.6168;-1.7834,2.2476,.5553;-1.0168,2.5002,1.6781;1.0389,-2.7809,1.8486;4.0979,-.6531,-1.3565;2.1048,-.2035,-2.6838;-.497,-.879,2.1655;-.4652,-1.8111,-2.0191;3.4518,-3.1886,2.0246;4.9977,-2.1509,.3748;-2.9345,-.6528,2.0991;-2.8976,-1.5619,-2.0923;-1.7079,1.5644,-1.4732;-2.8516,2.4063,.5712;-1.4747,2.8493,2.5944; 0.000000 7.932585 0.000000 6.591228 4.059412 0.000000 6.716655 3.258884 2.237649 0.000000 6.282671 2.584504 4.619416 4.441727 0.000000 5.987673 3.695188 4.382027 2.478814 4.241006 0.000000 6.873729 3.139710 3.595001 1.411882 4.419573 1.398890 0.000000 4.510472 4.381709 4.293644 3.005875 4.089133 1.477376 2.537628 0.000000 6.753438 4.293515 5.733085 3.722104 4.898257 1.397573 2.395947 2.468137 0.000000 8.231030 3.377110 4.523523 2.381359 5.242528 2.417607 1.392794 3.798269 2.750334 0.000000 3.981311 4.693621 5.161123 4.159636 3.678898 2.483815 3.659108 1.393530 3.005370 4.826611 0.000000 3.984668 5.281135 3.981603 3.123185 4.981362 2.507653 3.146186 1.394067 3.608732 4.461814 2.396155 0.000000 8.128530 4.469150 6.357077 4.193888 5.645819 2.431119 2.784975 3.757949 1.383058 2.393203 4.353173 4.804504 0.000000 8.787406 4.065292 5.844825 3.667896 5.810247 2.805079 2.415493 4.279807 2.393187 1.381864 5.115129 5.148986 1.387638 0.000000 6.222021 3.143549 1.224293 1.348637 3.779275 3.233864 2.518045 3.273500 4.561979 3.568286 4.148253 3.276235 5.217113 4.812421 0.000000 5.591539 2.706665 2.341387 2.465967 2.389671 3.262645 3.050085 3.012019 4.465808 4.177882 3.383698 3.374871 5.298324 5.183612 1.491668 0.000000 2.697238 5.759676 5.666148 5.110624 4.268278 3.765044 4.860027 2.420275 4.335714 6.112762 1.384800 2.776880 5.703547 6.473924 4.853916 3.999803 0.000000 2.698966 6.248055 4.605772 4.300810 5.434548 3.779438 4.482196 2.417952 4.776110 5.825916 2.771821 1.385280 6.057138 6.500368 4.124545 3.988002 2.411655 0.000000 1.731821 6.440236 5.403679 5.151561 5.106378 4.256088 5.177870 2.778896 5.057869 6.519347 2.386840 2.391073 6.423978 7.055771 4.825510 4.250974 1.384390 1.386118 0.000000 4.536632 3.969782 2.887161 3.545927 2.758310 4.072665 4.165809 3.303602 5.270684 5.419956 3.351593 3.367592 6.304910 6.372469 2.461615 1.391181 3.455119 3.465510 3.492708 0.000000 6.362318 1.730660 3.492236 3.186983 1.311315 3.445730 3.315438 3.509781 4.323450 4.158895 3.570768 4.299336 4.996100 4.934327 2.568150 1.390264 4.371849 4.984903 5.000006 2.365699 0.000000 4.379178 4.424905 4.215939 4.744285 2.382842 4.784074 5.121501 3.919419 5.766871 6.327229 3.444850 4.215764 6.853843 7.104825 3.740058 2.397631 3.279672 4.081914 3.612108 1.380873 2.699510 0.000000 5.352429 3.829956 4.894495 5.057938 1.328585 4.803105 5.171797 4.228619 5.546904 6.195488 3.570769 4.912755 6.504724 6.802388 4.212532 2.721867 3.708764 5.017506 4.455609 2.369737 2.263935 1.382813 0.000000 6.409395 5.051313 6.477814 4.608781 5.194860 2.139758 3.375524 2.640927 1.082479 3.832595 2.761803 3.799498 2.133251 3.371575 5.310893 5.019346 3.963171 4.749736 4.806141 5.606588 4.853786 5.909627 5.669720 0.000000 8.974104 3.555072 4.431988 2.562331 5.727400 3.392359 2.138952 4.671667 3.832634 1.082461 5.743518 5.173051 3.375411 2.138443 3.690568 4.527105 6.981207 6.515435 7.297280 5.831433 4.553525 6.830668 6.731431 4.914975 0.000000 7.398460 3.976358 2.382040 1.011862 5.386886 3.245897 2.052994 3.831658 4.388154 2.593304 5.075008 3.721536 4.673893 3.936436 1.979942 3.341215 5.984206 4.878880 5.885512 4.351059 4.102872 5.622944 6.006718 5.321752 2.436404 0.000000 4.826048 4.418435 5.733651 4.586739 3.368661 2.690878 3.874419 2.149856 2.816022 4.838996 1.082426 3.382074 4.042105 4.918986 4.628929 3.716632 2.129248 3.854079 3.362907 3.872511 3.481787 3.744782 3.453596 2.465058 5.793769 5.544450 0.000000 4.827045 5.505741 3.726411 2.777638 5.639974 2.735838 2.979126 2.153719 3.877442 4.179619 3.383557 1.081702 4.868809 4.986520 3.176934 3.736338 3.858286 2.128109 3.365313 3.928419 4.759947 4.983788 5.706269 4.261682 4.754169 3.103449 4.287295 0.000000 8.797283 5.300272 7.433801 5.275281 6.387158 3.405123 3.866404 4.606560 2.139332 3.377977 5.019709 5.684311 1.081486 2.149517 6.284450 6.285242 6.328180 6.870976 7.136599 7.249884 5.876707 7.688834 7.242343 2.453398 4.275278 5.735327 4.576741 5.795902 0.000000 9.867729 4.677320 6.636671 4.518090 6.642770 3.886501 3.391662 5.360949 3.378705 2.136885 6.174207 6.202249 2.150106 1.081537 5.675027 6.109375 7.540128 7.562930 8.136221 7.353292 5.779310 8.084685 7.714006 4.270930 2.459724 4.638488 5.917382 5.974096 2.487704 0.000000 2.849631 6.268301 6.520611 6.049941 4.441062 4.625482 5.752278 3.397332 5.020763 6.948493 2.142292 3.858077 6.353065 7.213813 5.714053 4.678057 1.081245 3.393466 2.149104 4.033670 4.840945 3.481463 3.714344 4.514377 7.835507 6.962219 2.448906 4.939523 6.871708 8.254516 0.000000 2.850362 7.062827 4.828425 4.810811 6.324642 4.647872 5.183333 3.395542 5.685208 6.499839 3.853127 2.141886 6.909083 7.257234 4.597717 4.674937 3.392616 1.081335 2.149776 4.066206 5.812524 4.771073 5.852696 5.701977 7.092535 5.217217 4.935408 2.446197 7.740159 8.292713 4.289035 0.000000 4.175746 4.842522 2.711097 3.732205 3.839547 4.501755 4.548919 3.587934 5.789800 5.857154 3.818293 3.208082 6.862390 6.892890 2.640849 2.145131 3.705709 3.062790 3.318384 1.081315 3.355782 2.141756 3.359162 6.120586 6.215983 4.373580 4.547235 3.638255 7.838950 7.885688 4.379760 3.401872 0.000000 3.867649 5.502590 4.937493 5.640239 3.351452 5.619000 6.053277 4.567986 6.581612 7.310493 3.961912 4.678213 7.746736 8.074877 4.610931 3.386487 3.405985 4.217838 3.544491 2.150206 3.778824 1.080060 2.144843 6.608732 7.833997 6.478627 4.345080 5.494707 8.552692 9.078454 3.420471 4.779482 2.489292 0.000000 5.650212 4.632725 5.960547 6.109842 2.050959 5.642675 6.126644 5.033340 6.225439 7.101916 4.149458 5.767806 7.178945 7.587847 5.294237 3.803087 4.113945 5.747933 4.973513 3.362122 3.225335 2.148362 1.082231 6.210855 7.676633 7.070531 3.878261 6.635051 7.813599 8.474758 3.826384 6.591575 4.272103 2.487009 0.000000 C18H12Cl2N2O 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 0 331.1113999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;4;5;3;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0Cl0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.8207,-.7993,.0433;-2.6303,1.8307,-.6579;-.6258,1.6125,2.8654;-1.625,-.0747,1.7873;-.3199,2.3748,-1.6804;-1.1211,-1.507,-.172;-2.0179,-.9198,.7268;.3447,-1.3374,-.0997;-1.6449,-2.3148,-1.1852;-3.3794,-1.1983,.6339;1.0607,-1.0078,-1.2489;1.0464,-1.534,1.0887;-2.9989,-2.579,-1.2834;-3.8712,-2.0287,-.3551;-.8563,1.0332,1.8117;-.2294,1.5451,.5587;2.4362,-.8511,-1.2163;2.4219,-1.3772,1.1372;3.1051,-1.0279,-.0172;1.1389,1.7948,.5876;-.9021,1.9045,-.6037;1.7693,2.2875,-.5379;.9983,2.5389,-1.6579;-.9625,-2.776,-1.8876;-4.059,-.7391,1.3404;-2.0743,-.2687,2.673;.5391,-.8435,-2.183;.5241,-1.8225,1.9909;-3.3677,-3.2248,-2.0686;-4.9319,-2.2334,-.4076;2.9722,-.5744,-2.1137;2.9516,-1.5306,2.0673;1.7061,1.5806,1.4829;2.8345,2.4656,-.5519;1.4499,2.9064,-2.5702; 0.3602327 0.1974449 0.1681759 -101.56219 -101.55889 -19.11433 -14.36014 -14.33257 -10.30218 -10.28023 -10.23703 -10.22797 -10.22142 -10.21286 -10.20331 -10.19582 -10.19294 -10.18745 -10.18538 -10.18456 -10.18259 -10.18143 -10.17918 -10.17900 -10.17772 -10.17603 -9.47833 -9.47426 -7.24260 -7.23853 -7.23327 -7.23262 -7.22922 -7.22879 -1.07181 -0.98925 -0.96039 -0.90477 -0.87613 -0.87136 -0.84848 -0.83399 -0.78329 -0.77254 -0.76504 -0.75668 -0.72483 -0.68410 -0.64534 -0.64049 -0.63581 -0.61893 -0.60853 -0.58618 -0.55936 -0.53725 -0.52350 -0.52086 -0.50413 -0.49043 -0.48777 -0.46887 -0.46540 -0.46033 -0.44802 -0.44636 -0.43826 -0.43585 -0.43366 -0.42674 -0.42145 -0.40650 -0.39576 -0.38850 -0.38560 -0.37038 -0.36177 -0.35485 -0.35447 -0.34182 -0.33306 -0.32191 -0.31492 -0.30722 -0.29816 -0.28628 -0.27973 -0.27091 -0.26186 -0.25159 -0.23449 -0.05961 -0.04590 -0.04110 -0.02593 -0.02280 -0.00139 0.00196 0.00559 0.01101 0.01604 0.01920 0.02129 0.02575 0.03495 0.03549 0.04119 0.04493 0.04728 0.05507 0.05664 0.06039 0.06710 0.07050 0.07230 0.07409 0.08430 0.08748 0.09158 0.09267 0.09961 0.10258 0.10374 0.11086 0.11384 0.11626 0.11874 0.12071 0.12483 0.13036 0.13418 0.13516 0.13566 0.13951 0.14717 0.14952 0.15048 0.15551 0.15663 0.15974 0.16157 0.16491 0.16586 0.17018 0.17713 0.18035 0.18326 0.18526 0.19030 0.19114 0.19299 0.19755 0.20162 0.20324 0.20566 0.20889 0.20927 0.21164 0.21273 0.21660 0.21985 0.22310 0.22547 0.22799 0.22969 0.23287 0.23756 0.23912 0.24303 0.24598 0.24660 0.25034 0.25411 0.25697 0.25886 0.26157 0.26314 0.26545 0.26779 0.26955 0.27303 0.27715 0.28001 0.28219 0.28758 0.28909 0.29362 0.29712 0.29789 0.30116 0.30604 0.30745 0.31031 0.31302 0.31526 0.31999 0.32116 0.32479 0.32640 0.33134 0.33471 0.33601 0.34125 0.34775 0.35218 0.35300 0.36349 0.36562 0.37088 0.37197 0.37832 0.39017 0.39283 0.40146 0.40669 0.41195 0.42771 0.43327 0.45344 0.45584 0.46581 0.47296 0.47975 0.49571 0.50293 0.50924 0.52174 0.52832 0.53423 0.54589 0.55190 0.55462 0.55766 0.56354 0.56728 0.56911 0.57534 0.57937 0.58619 0.59163 0.59825 0.60404 0.61014 0.61742 0.62098 0.62670 0.63077 0.63383 0.64007 0.64746 0.65700 0.66027 0.66294 0.67294 0.67353 0.68348 0.68409 0.69551 0.69807 0.70163 0.70374 0.70894 0.71201 0.71690 0.72371 0.72788 0.73036 0.73889 0.74149 0.74499 0.75249 0.75770 0.76058 0.76158 0.76705 0.77285 0.77721 0.78914 0.78968 0.79946 0.80519 0.81424 0.81616 0.82459 0.82927 0.83394 0.84360 0.84593 0.85471 0.85951 0.86615 0.86717 0.87042 0.87986 0.88153 0.88558 0.89014 0.90594 0.91725 0.91822 0.92457 0.93118 0.94139 0.94250 0.95519 0.95948 0.96157 0.96844 0.97258 0.98082 0.98419 0.99317 1.00456 1.01134 1.01574 1.02555 1.03306 1.04761 1.04815 1.05538 1.05978 1.07048 1.07511 1.07846 1.08211 1.09382 1.10063 1.10942 1.12361 1.12615 1.13943 1.14166 1.15831 1.16465 1.16700 1.17523 1.18956 1.20149 1.21254 1.21914 1.23839 1.25474 1.25824 1.27768 1.28668 1.29867 1.31016 1.31512 1.32401 1.33435 1.34658 1.35520 1.37268 1.39823 1.42670 1.45849 1.48519 1.49983 1.51143 1.51978 1.52568 1.53322 1.53837 1.55133 1.55661 1.56595 1.57695 1.58141 1.58534 1.59044 1.59575 1.60528 1.61302 1.61812 1.62904 1.63584 1.65164 1.66398 1.67587 1.68164 1.68711 1.69796 1.70696 1.71165 1.72111 1.73936 1.74385 1.75534 1.75873 1.76783 1.77275 1.79073 1.79592 1.79993 1.81769 1.82495 1.83043 1.84257 1.85496 1.86181 1.88905 1.89959 1.90542 1.92037 1.92537 1.93664 1.94480 1.95099 1.95901 1.96306 1.96677 1.97051 1.97542 1.99237 1.99486 1.99953 2.00998 2.01530 2.02622 2.02743 2.04472 2.04842 2.05814 2.08367 2.08950 2.10289 2.10649 2.12848 2.13270 2.14807 2.16293 2.18717 2.19869 2.21592 2.23813 2.25687 2.27672 2.29084 2.31167 2.32623 2.33306 2.34210 2.34655 2.37461 2.38779 2.40941 2.42372 2.42977 2.43548 2.44895 2.46449 2.46928 2.47766 2.47880 2.49761 2.51420 2.54340 2.57634 2.58689 2.59265 2.60483 2.63863 2.65359 2.66481 2.67343 2.69461 2.70543 2.70928 2.72924 2.73926 2.74488 2.75524 2.76429 2.76869 2.77224 2.77663 2.78464 2.78962 2.80550 2.80796 2.81730 2.82552 2.83018 2.84410 2.85564 2.86506 2.87226 2.88398 2.88769 2.89101 2.90218 2.90908 2.91546 2.92385 2.92810 2.94107 2.95458 2.96359 2.97337 2.98380 3.01034 3.02132 3.03238 3.04591 3.05226 3.07530 3.09950 3.12055 3.13700 3.14305 3.18848 3.21120 3.21267 3.24120 3.25455 3.28207 3.31095 3.33389 3.35580 3.37736 3.39619 3.42646 3.44199 3.45470 3.49000 3.50597 3.52744 3.54859 3.56612 3.58626 3.59987 3.62924 3.64899 3.66961 3.70903 3.75510 3.78734 3.88715 3.91774 3.96582 3.97759 3.99721 4.03567 4.05076 4.05531 4.06491 4.11744 4.16289 4.18126 4.19770 4.20310 4.40712 4.44957 4.48857 4.79727 4.84287 4.87232 5.10903 5.13723 5.21677 5.22673 5.79717 9.80071 9.87188 23.57729 23.68931 23.74587 23.88643 23.92581 23.95805 23.98115 23.99896 23.99949 24.03613 24.05006 24.09016 24.10756 24.12602 24.12783 24.16832 24.20046 24.22042 25.92037 26.03695 26.17077 26.36827 26.72674 26.82795 35.66112 35.68007 50.02706 215.79581 215.88051 1-A. -0.1071 -4.3160 -1.6927 4.6373 -138.4791 -153.8397 -149.7707 18.1077 -7.0808 -6.4211 8.8841 -6.4765 -2.4076 18.1077 -7.0808 -6.4211 -93.5981 -2.1072 -29.6721 14.6780 0.8736 16.9657 16.2438 -51.3645 -21.8597 -19.4934 -5164.6423 -2678.2311 -1492.2165 184.2887 -51.7049 57.7179 13.8952 -43.8445 -101.2436 -1284.5382 -1031.0292 -694.7400 12.5006 18.4249 57.8363 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 331.1113999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;4;5;3;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0Cl0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.8492,-.937,-.1148;2.7098,1.9351,.6657;.6552,1.6979,-2.8641;1.6431,-.0264,-1.805;.3664,2.419,1.7223;1.1558,-1.51,.1481;2.051,-.8987,-.7495;-.3213,-1.3739,.0686;1.7007,-2.3167,1.1617;3.4236,-1.1546,-.6629;-1.0619,-1.0995,1.2256;-1.0071,-1.5435,-1.1417;3.0663,-2.555,1.2579;3.9338,-1.9836,.327;.8842,1.095,-1.8056;.2619,1.6031,-.5395;-2.447,-.9758,1.1811;-2.3919,-1.42,-1.2039;-3.0941,-1.1292,-.039;-1.1196,1.8158,-.5445;.9439,1.9688,.6251;-1.7482,2.2895,.5973;-.9684,2.5538,1.7158;1.0252,-2.7938,1.8619;4.0882,-.6736,-1.3713;2.0869,-.2008,-2.7013;-.5512,-.9493,2.1689;-.4593,-1.7711,-2.0473;3.4483,-3.196,2.0439;5.0002,-2.1688,.3793;-3.007,-.7415,2.0772;-2.913,-1.5469,-2.1441;-1.6871,1.5755,-1.4343;-2.8198,2.4361,.6277;-1.4172,2.8994,2.6397; 0.000000 8.123771 0.000000 6.693239 4.091052 0.000000 6.770184 3.330137 2.251797 0.000000 6.468445 2.615718 4.651718 4.478005 0.000000 6.037909 3.814606 4.428766 2.500639 4.305644 0.000000 6.929441 3.235311 3.627949 1.428809 4.467187 1.407438 0.000000 4.552626 4.526938 4.357750 3.030666 4.194586 1.485392 2.554004 0.000000 6.814194 4.397892 5.780695 3.748363 4.951921 1.405389 2.405436 2.484330 0.000000 8.293718 3.438173 4.543751 2.397388 5.273219 2.434537 1.398858 3.821895 2.765487 0.000000 4.020770 4.873152 5.243969 4.201562 3.829792 2.499465 3.692107 1.400878 3.019463 4.867099 0.000000 4.022857 5.402057 4.029478 3.124945 5.078460 2.518446 3.149901 1.401357 3.638053 4.473412 2.409115 0.000000 8.194892 4.542986 6.394635 4.219155 5.678576 2.444170 2.793553 3.779533 1.389568 2.403847 4.377327 4.834639 0.000000 8.856110 4.119320 5.872428 3.691025 5.835774 2.823794 2.425003 4.306263 2.407156 1.388345 5.152240 5.173330 1.394896 0.000000 6.313414 3.185231 1.239478 1.354052 3.803595 3.267478 2.540024 3.325833 4.594652 3.579794 4.217947 3.313535 5.241110 4.829674 0.000000 5.723287 2.748565 2.359529 2.482883 2.406739 3.311067 3.082929 3.093991 4.508755 4.197211 3.488887 3.445923 5.327792 5.205582 1.499483 0.000000 2.729753 5.943951 5.756362 5.152390 4.442168 3.785784 4.895460 2.432070 4.359048 6.155948 1.391319 2.791197 5.735470 6.516074 4.930028 4.116960 0.000000 2.730841 6.385810 4.665004 4.310969 5.559598 3.797576 4.496412 2.430786 4.811343 5.846577 2.788157 1.391643 6.094274 6.532641 4.173712 4.077180 2.426652 0.000000 1.767188 6.600829 5.480032 5.174544 5.259970 4.270963 5.199073 2.785686 5.083455 6.547499 2.393712 2.396441 6.454838 7.089076 4.888205 4.356473 1.389600 1.390912 0.000000 4.655342 4.017822 2.923102 3.551801 2.776784 4.088720 4.178967 3.344775 5.286037 5.429362 3.411087 3.413808 6.314604 6.382137 2.474918 1.397813 3.540108 3.538896 3.581469 0.000000 6.523150 1.766628 3.511509 3.221055 1.319178 3.517743 3.367215 3.617249 4.384764 4.190891 3.714681 4.389114 5.036879 4.964852 2.583627 1.398212 4.525279 5.094779 5.132666 2.376845 0.000000 4.531431 4.472586 4.255344 4.757740 2.398765 4.803256 5.139418 3.966976 5.781915 6.340195 3.514493 4.273815 6.861887 7.114634 3.759069 2.409188 3.389889 4.173647 3.728800 1.386831 2.711332 0.000000 5.531523 3.874850 4.933983 5.086642 1.341610 4.846049 5.207213 4.308064 5.581439 6.220961 3.687286 4.995458 6.525967 6.822619 4.237989 2.739317 3.863940 5.132456 4.600260 2.382530 2.277932 1.388883 0.000000 6.470120 5.160512 6.530448 4.635380 5.256152 2.145320 3.385746 2.654208 1.083631 3.848887 2.762437 3.835971 2.141939 3.387094 5.347232 5.067750 3.977966 4.791907 4.832428 5.624836 4.921281 5.927139 5.708971 0.000000 9.029117 3.585356 4.431433 2.566245 5.743433 3.406983 2.141822 4.691194 3.849202 1.083985 5.783499 5.174167 3.390771 2.150447 3.685407 4.529464 7.022469 6.525091 7.319031 5.831146 4.566678 6.835198 6.746558 4.932692 0.000000 7.439177 4.035663 2.383528 1.015230 5.421462 3.271108 2.073131 3.853301 4.421435 2.617535 5.113043 3.715995 4.709279 3.969912 1.981902 3.355340 6.019156 4.877351 5.898548 4.358955 4.132597 5.638370 6.036050 5.354810 2.448986 0.000000 4.867046 4.605730 5.813232 4.632375 3.519497 2.704047 3.910442 2.155153 2.820503 4.884693 1.083182 3.394239 4.061329 4.957569 4.694237 3.809356 2.137841 3.871105 3.372462 3.915470 3.624101 3.793739 3.556782 2.445707 5.842393 5.589190 0.000000 4.868370 5.580271 3.734107 2.742784 5.696461 2.737933 2.957555 2.157248 3.906502 4.168120 3.394968 1.082649 4.895778 4.998177 3.174620 3.765570 3.873782 2.137646 3.374541 3.944705 4.806039 5.014447 5.755483 4.304780 4.726676 3.062209 4.296557 0.000000 8.866274 5.364013 7.472587 5.302784 6.413282 3.419440 3.877245 4.629407 2.146086 3.390376 5.040483 5.720955 1.083756 2.157142 6.309180 6.313364 6.358296 6.914474 7.170282 7.258337 5.912742 7.693345 7.257758 2.463038 4.293705 5.774231 4.589063 5.834157 0.000000 9.938351 4.708443 6.659525 4.542166 6.657589 3.907314 3.403631 5.389437 3.394218 2.144865 6.213526 6.228326 2.158984 1.083613 5.689225 6.125567 7.584598 7.596693 8.171466 7.360839 5.799423 8.091046 7.727407 4.288303 2.476299 4.674435 5.958829 5.987695 2.496868 0.000000 2.870021 6.468162 6.616516 6.099688 4.636214 4.651916 5.796432 3.412865 5.047891 7.002192 2.153335 3.873458 6.390944 7.264981 5.795666 4.798938 1.082336 3.406506 2.153188 4.120048 5.006400 3.600202 3.891681 4.529489 7.889147 7.005310 2.466241 4.956045 6.906241 8.308686 0.000000 2.870337 7.185719 4.876367 4.815038 6.436826 4.670141 5.196784 3.412188 5.727739 6.519177 3.870617 2.153433 6.952830 7.292161 4.638179 4.751591 3.405996 1.082473 2.153827 4.133132 5.908005 4.857018 5.957899 5.754298 7.097648 5.207835 4.953552 2.465807 7.792632 8.329026 4.298536 0.000000 4.248829 4.885885 2.746919 3.713969 3.859149 4.483955 4.534794 3.580959 5.776259 5.845294 3.823839 3.205622 6.848635 6.882130 2.642009 2.144805 3.731886 3.085884 3.352884 1.082433 3.364236 2.154374 3.375975 6.108347 6.198105 4.359309 4.543995 3.617064 7.825431 7.875809 4.409224 3.428676 0.000000 4.005960 5.552307 4.981217 5.647906 3.369021 5.621922 6.061544 4.590344 6.580885 7.316960 3.993527 4.717315 7.742968 8.076770 4.630160 3.398929 3.476497 4.290321 3.637410 2.156175 3.792580 1.081930 2.150707 6.607432 7.834930 6.489268 4.356861 5.516148 8.544855 9.078417 3.497577 4.853411 2.505066 0.000000 5.838197 4.675263 6.002480 6.138507 2.062388 5.680739 6.159647 5.106197 6.254028 7.125676 4.256490 5.848606 7.194528 7.604264 5.320958 3.821878 4.266739 5.863485 5.120263 3.376625 3.240292 2.157024 1.083676 6.243598 7.691810 7.100435 3.972877 6.685777 7.821878 8.483985 4.012473 6.700170 4.292246 2.496051 0.000000 C18H12Cl2N2O 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 0 331.1113999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;4;5;3;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0Cl0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.9193,-.7056,.0471;-2.7743,1.8173,-.615;-.6834,1.5969,2.8945;-1.5958,-.1477,1.8015;-.4651,2.4379,-1.6754;-1.0531,-1.5602,-.1894;-1.9697,-1.0138,.7284;.4162,-1.3552,-.1165;-1.5667,-2.3683,-1.2182;-3.329,-1.3333,.6449;1.1338,-1.0187,-1.2716;1.1188,-1.5198,1.0848;-2.92,-2.6697,-1.3109;-3.8066,-2.1625,-.361;-.8914,1.0085,1.8235;-.3041,1.5754,.5657;2.5117,-.8295,-1.2334;2.4965,-1.3314,1.1407;3.1749,-.9801,-.0216;1.0657,1.854,.5665;-1.0119,1.9349,-.5853;1.662,2.3839,-.5679;.8617,2.6364,-1.6746;-.8745,-2.7959,-1.9339;-4.0104,-.9014,1.3689;-2.0237,-.3641,2.6963;.6092,-.8711,-2.2077;.5896,-1.7946,1.9884;-3.277,-3.3098,-2.1093;-4.8633,-2.3974,-.4106;3.0529,-.5477,-2.1274;3.0304,-1.455,2.0742;1.6509,1.6206,1.4467;2.725,2.5825,-.6018;1.2862,3.0247,-2.593; 0.3494389 0.1931481 0.1634351 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= 611 610 610 611 611 MxSgAt= 35 MxSgA2= 35. 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= 594 RedAO= T EigKep= 1.16D-06 NBF= 594 NBsUse= 590 1.00D-06 EigRej= 8.42D-07 NBFU= 590 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= 611 610 610 610 611 MxSgAt= 35 MxSgA2= 35. 1 -4.21284868e-02 -1.69803164e+00 -6.65959252e-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 17 17 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.015157116 0.001883752 -0.000555306 0.016131736 0.001444174 0.002312966 -0.003773191 0.010058850 -0.018669111 0.000373811 0.000138078 -0.004951626 0.005902076 0.002786412 0.010012536 -0.002954743 -0.000254929 0.000800918 0.002126031 -0.004331482 0.001318292 0.001621388 -0.001252236 0.000333475 -0.002132795 -0.002644551 0.004313270 0.004355191 0.001002599 -0.003293479 0.001109699 -0.000182748 0.005310655 0.001238032 -0.002100636 -0.004504557 0.001376206 -0.002919437 0.003595329 0.005262754 -0.000585549 0.000119776 0.001234710 -0.006079289 0.012760785 -0.001283645 0.001180650 -0.003306774 -0.001520058 0.000397740 0.005041051 -0.001538893 -0.001247207 -0.004834306 0.007571938 -0.001044743 0.000094416 -0.004781702 0.000839943 -0.003678066 -0.003719262 -0.001614427 -0.003710378 -0.004271682 0.001298184 -0.000903117 -0.008013883 0.002761483 0.004860249 -0.000935059 -0.000107296 0.000413415 0.000130202 0.000861840 -0.001168448 0.001100858 0.000503800 -0.002802976 0.000707854 0.000194194 0.000213380 0.001143255 0.000542818 -0.000484262 0.000586185 -0.000930561 0.001223365 0.001577384 -0.000190338 0.000055570 -0.000980511 0.000291391 0.000457109 -0.001068372 0.000062823 -0.000611260 0.000656305 -0.001014520 -0.001061422 -0.001306733 0.000028371 0.000059093 -0.000767972 0.000222848 0.001239437 0.018669111 0.004232991 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1798.62157770225 -1798.62160052172 -0.000022819473 -1798.62160063408 -0.000000112357 -1798.62160078121 -0.000000147129 -1798.62160079551 -0.000000014297 -1798.62160079822 -0.000000002713 -1798.62160079862 -0.000000000399 -1798.62160079853 0.000000000090 -1798.62160079857 -0.000000000038 -1798.62160079845 0.000000000118 -1798.62160079846 -0.000000000014 -1798.62160080 11 1.792681370485e+03 -8.584580682258e+03 2.815714107889e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774095868 LenY= 3773714562 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) PT136452.100S 2022-01-12T08:12:35.000 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 Cl Cl O N N C 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 0.357790 0.127744 -0.401509 -0.345600 0.021241 0.900448 0.776927 1.021054 -0.556966 -0.411776 -0.771319 -0.673320 -0.397823 -0.350619 -0.251904 1.080083 -0.794782 -0.756874 0.620163 -0.021059 -1.037820 -0.207477 -0.219441 0.163295 0.166477 0.377638 0.171523 0.172766 0.165431 0.167234 0.178153 0.178583 0.185469 0.183691 0.182576 -0.00000 -101.56268 -101.55879 -19.11557 -14.36311 -14.33687 -10.30624 -10.28522 -10.24131 -10.23194 -10.22535 -10.21805 -10.20702 -10.20024 -10.19685 -10.19112 -10.18872 -10.18800 -10.18578 -10.18485 -10.18243 -10.18193 -10.18073 -10.17917 -9.47794 -9.47345 -7.24234 -7.23782 -7.23289 -7.23232 -7.22842 -7.22804 -1.06465 -0.98401 -0.95549 -0.89877 -0.86885 -0.86781 -0.84481 -0.83289 -0.78203 -0.77227 -0.76455 -0.75588 -0.72484 -0.68251 -0.64373 -0.64059 -0.63522 -0.61807 -0.60754 -0.58577 -0.55732 -0.53530 -0.52152 -0.51960 -0.50333 -0.48897 -0.48645 -0.46865 -0.46339 -0.45896 -0.44723 -0.44240 -0.43733 -0.43526 -0.43332 -0.42499 -0.42188 -0.40391 -0.39469 -0.38814 -0.38421 -0.37050 -0.36146 -0.35574 -0.35254 -0.34041 -0.33233 -0.32225 -0.31537 -0.30659 -0.29952 -0.28706 -0.28107 -0.27153 -0.26358 -0.25274 -0.23587 -0.06156 -0.04859 -0.04453 -0.02820 -0.02507 -0.00480 0.00004 0.00201 0.00678 0.01179 0.01860 0.01950 0.02194 0.03393 0.03543 0.04078 0.04366 0.04642 0.05389 0.05616 0.05952 0.06616 0.06921 0.07159 0.07302 0.08321 0.08698 0.09009 0.09067 0.09776 0.10147 0.10278 0.10937 0.11212 0.11431 0.11666 0.11870 0.12217 0.12746 0.13243 0.13300 0.13397 0.13846 0.14494 0.14702 0.14869 0.15385 0.15498 0.15797 0.15990 0.16366 0.16396 0.16840 0.17507 0.17769 0.18168 0.18367 0.18881 0.18998 0.19065 0.19644 0.19984 0.20177 0.20444 0.20673 0.20716 0.20993 0.21118 0.21512 0.21655 0.22115 0.22355 0.22689 0.22817 0.23137 0.23464 0.23789 0.24067 0.24349 0.24431 0.24864 0.25278 0.25402 0.25650 0.25853 0.26188 0.26260 0.26612 0.26852 0.27063 0.27428 0.27763 0.27986 0.28597 0.28799 0.29069 0.29513 0.29562 0.29805 0.30310 0.30560 0.30650 0.30977 0.31304 0.31767 0.31941 0.32269 0.32334 0.32862 0.33063 0.33327 0.33773 0.34465 0.34969 0.35164 0.35967 0.36122 0.36689 0.36930 0.37609 0.38585 0.38930 0.39687 0.40237 0.41103 0.42513 0.43041 0.44768 0.45271 0.45985 0.46818 0.47362 0.48925 0.49953 0.50245 0.52118 0.52589 0.53006 0.54134 0.54572 0.55125 0.55235 0.56003 0.56326 0.56595 0.57261 0.57709 0.58311 0.59088 0.59186 0.60125 0.60722 0.61167 0.61830 0.62344 0.62720 0.63124 0.63771 0.64252 0.65482 0.65696 0.65930 0.66812 0.67068 0.67642 0.68341 0.69115 0.69453 0.69762 0.70124 0.70473 0.70933 0.71491 0.72220 0.72479 0.72767 0.73595 0.73751 0.73981 0.74859 0.75362 0.75517 0.76207 0.76600 0.76836 0.77443 0.78330 0.78915 0.79456 0.80523 0.80961 0.81493 0.82202 0.82719 0.83072 0.84097 0.84348 0.85319 0.85410 0.85944 0.86585 0.86893 0.87962 0.88037 0.88338 0.88979 0.90232 0.90890 0.91417 0.91848 0.92811 0.93614 0.94121 0.95279 0.95555 0.95714 0.96201 0.96886 0.97648 0.98013 0.98671 0.99835 1.00222 1.00868 1.01761 1.02076 1.03901 1.04670 1.04840 1.05141 1.06618 1.07269 1.07404 1.07686 1.08708 1.08950 1.10220 1.11602 1.11982 1.12948 1.13619 1.15244 1.15575 1.16224 1.16799 1.18413 1.19801 1.20739 1.21170 1.23782 1.24723 1.25370 1.27306 1.28114 1.29327 1.30199 1.30793 1.31441 1.32626 1.33785 1.34551 1.36505 1.38709 1.41449 1.45267 1.47718 1.49064 1.50383 1.51194 1.51787 1.52777 1.53174 1.54076 1.54689 1.55700 1.56346 1.57046 1.57770 1.58055 1.58436 1.59366 1.60160 1.60819 1.61720 1.62524 1.64187 1.65347 1.66584 1.67428 1.67762 1.68680 1.69509 1.70169 1.71027 1.72954 1.73176 1.74946 1.75333 1.76107 1.76608 1.78447 1.78859 1.79291 1.81049 1.81734 1.82484 1.83292 1.84511 1.85283 1.87732 1.89214 1.89632 1.91143 1.91676 1.92750 1.93633 1.94004 1.95059 1.95615 1.95857 1.96015 1.96436 1.98417 1.98681 1.99127 1.99987 2.00300 2.01594 2.01831 2.03335 2.03852 2.04655 2.07254 2.07855 2.08992 2.09971 2.11726 2.12507 2.13723 2.15273 2.17844 2.18993 2.20830 2.23062 2.24668 2.27003 2.28290 2.30313 2.31596 2.32457 2.33261 2.33596 2.36022 2.37847 2.39907 2.41276 2.41499 2.42548 2.44031 2.45308 2.45779 2.46592 2.47029 2.48189 2.49838 2.53045 2.55096 2.57017 2.57397 2.58935 2.62602 2.63888 2.65062 2.65938 2.68431 2.69363 2.70139 2.72018 2.72540 2.73774 2.74926 2.75224 2.76125 2.76477 2.76966 2.77380 2.77939 2.79547 2.79905 2.80717 2.81672 2.82288 2.83702 2.84725 2.85431 2.86119 2.87342 2.87795 2.88186 2.89359 2.89871 2.90415 2.91072 2.91570 2.92882 2.94203 2.94946 2.95822 2.97050 2.99549 3.00301 3.01092 3.03036 3.03582 3.06270 3.08784 3.10286 3.12075 3.12693 3.16209 3.18320 3.19331 3.22210 3.23379 3.26448 3.28269 3.30904 3.33686 3.35619 3.37600 3.40418 3.41798 3.43191 3.47002 3.48445 3.50445 3.53189 3.55032 3.56599 3.57994 3.61041 3.62523 3.65057 3.68970 3.73351 3.76763 3.86709 3.90554 3.95369 3.96773 3.99314 4.02680 4.04403 4.04653 4.05110 4.10723 4.15685 4.17439 4.18934 4.19333 4.39386 4.44679 4.47950 4.78087 4.82837 4.85730 5.08130 5.13226 5.19698 5.21321 5.78200 9.78705 9.84952 23.57162 23.67497 23.73217 23.85423 23.90093 23.93636 23.96033 23.97981 23.98100 24.01020 24.02589 24.06110 24.08134 24.09843 24.10367 24.14087 24.17329 24.19097 25.90652 26.01631 26.15097 26.33013 26.68763 26.78376 35.63756 35.65696 50.01136 215.78126 215.85498 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 Cl Cl O N N C 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 0.370232 0.167707 -0.405479 -0.325620 0.018334 0.894647 0.705821 1.015799 -0.524670 -0.374972 -0.713172 -0.710782 -0.397686 -0.351782 -0.307953 1.111015 -0.826389 -0.757016 0.588952 -0.008159 -1.063446 -0.193115 -0.234931 0.166641 0.169151 0.375743 0.174117 0.176383 0.167854 0.169911 0.181169 0.181560 0.187522 0.185618 0.186995 -0.00000 3.16954206e-02 -1.76742548e+00 -7.72665449e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0806 -4.4923 -1.9639 4.9035 -141.5331 -153.2972 -149.7432 19.9106 -6.9933 -7.0729 6.6581 -5.1061 -1.5520 19.9106 -6.9933 -7.0729 -100.3193 -0.6460 -33.3647 15.9470 -4.6996 17.7465 18.7888 -52.7265 -24.5661 -18.9965 -5342.8537 -2783.2088 -1512.8595 205.0009 -53.2186 76.0851 12.5651 -39.9303 -108.7701 -1319.0066 -1055.9750 -709.5976 11.0704 16.1362 66.4663 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1798.6216008 2.6E-9 3.587E-5 6.4232524,-5.427302,-0.9959504,-14.2160463,-5.7338299,4.8076944 C01 [X(C18H12Cl2N2O1)] 0.0481397 -1.7847116 0.7309559 0.000021674 0.000009688 0.000001223 -0.000018565 0.000014320 0.000024302 -0.000021482 0.000003049 -0.000069968 -0.000044873 -0.000142700 0.000013670 -0.000033622 0.000028806 0.000114365 0.000040709 -0.000040456 0.000067712 0.000034323 0.000057665 -0.000031453 -0.000051368 0.000031938 0.000004807 -0.000014643 -0.000006404 0.000006822 0.000021619 0.000009451 -0.000019216 -0.000005257 0.000001806 -0.000002832 -0.000020833 0.000006595 -0.000035536 0.000006641 0.000000038 0.000007815 -0.000034052 -0.000005802 0.000004015 0.000033606 0.000051290 0.000066165 -0.000087389 0.000011734 -0.000002397 0.000033258 -0.000010129 -0.000002280 0.000049964 0.000000857 -0.000012405 -0.000072245 0.000013450 0.000011891 0.000023845 -0.000020864 0.000020243 0.000113377 -0.000062356 -0.000137254 -0.000001642 0.000034829 0.000001924 0.000000529 -0.000004825 -0.000025417 -0.000017830 0.000010578 -0.000000173 -0.000000209 -0.000006916 0.000000895 0.000041691 0.000038020 -0.000007259 0.000012077 -0.000005007 0.000000078 0.000000756 -0.000004385 0.000008047 0.000005548 -0.000002916 -0.000001508 0.000004170 -0.000001613 0.000007571 -0.000012871 0.000001724 0.000001121 -0.000012075 -0.000008275 -0.000002673 0.000011898 0.000000575 -0.000010720 -0.000002288 -0.000008967 0.000000156 -0.000004442 0.000005197 -0.000001730 331.1113999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;4;5;3;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0Cl0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.8492,-.937,-.1148;2.7098,1.9351,.6657;.6552,1.6979,-2.8641;1.6431,-.0264,-1.805;.3664,2.419,1.7223;1.1558,-1.51,.1481;2.051,-.8987,-.7495;-.3213,-1.3739,.0686;1.7007,-2.3167,1.1617;3.4236,-1.1546,-.6629;-1.0619,-1.0995,1.2256;-1.0071,-1.5435,-1.1417;3.0663,-2.555,1.2579;3.9338,-1.9836,.327;.8842,1.095,-1.8056;.2619,1.6031,-.5395;-2.447,-.9758,1.1811;-2.3919,-1.42,-1.2039;-3.0941,-1.1292,-.039;-1.1196,1.8158,-.5445;.9439,1.9688,.6251;-1.7482,2.2895,.5973;-.9684,2.5538,1.7158;1.0252,-2.7938,1.8619;4.0882,-.6736,-1.3713;2.0869,-.2008,-2.7013;-.5512,-.9492,2.1689;-.4593,-1.7711,-2.0473;3.4483,-3.196,2.0439;5.0002,-2.1688,.3793;-3.007,-.7415,2.0772;-2.913,-1.5469,-2.1441;-1.6871,1.5755,-1.4343;-2.8198,2.4361,.6277;-1.4172,2.8994,2.6397; Gaussian 16 GINC-BELVIS28 APULGAR Optimization boscalid CONF1 water EM64L-G16RevC.01 99 C1[X(C18H12Cl2N2O)] 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 0 331.1113999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;4;5;3;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0Cl0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.8492,-.937,-.1148;2.7098,1.9351,.6657;.6552,1.6979,-2.8641;1.6431,-.0264,-1.805;.3664,2.419,1.7223;1.1558,-1.51,.1481;2.051,-.8987,-.7495;-.3213,-1.3739,.0686;1.7007,-2.3167,1.1617;3.4236,-1.1546,-.6629;-1.0619,-1.0995,1.2256;-1.0071,-1.5435,-1.1417;3.0663,-2.555,1.2579;3.9338,-1.9836,.327;.8842,1.095,-1.8056;.2619,1.6031,-.5395;-2.447,-.9758,1.1811;-2.3919,-1.42,-1.2039;-3.0941,-1.1292,-.039;-1.1196,1.8158,-.5445;.9439,1.9688,.6251;-1.7482,2.2895,.5973;-.9684,2.5538,1.7158;1.0252,-2.7938,1.8619;4.0882,-.6736,-1.3713;2.0869,-.2008,-2.7013;-.5512,-.9493,2.1689;-.4593,-1.7711,-2.0473;3.4483,-3.196,2.0439;5.0002,-2.1688,.3793;-3.007,-.7415,2.0772;-2.913,-1.5469,-2.1441;-1.6871,1.5755,-1.4343;-2.8198,2.4361,.6277;-1.4172,2.8994,2.6397; Optimization boscalid CONF1 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 35 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/gaussian_results/C2/boscalid/water/CONF1/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 3 4 4 4 5 5 6 6 6 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 16 16 17 17 18 18 20 20 22 22 23 19 21 15 7 15 26 21 23 7 8 9 10 11 12 13 24 14 25 17 27 18 28 14 29 30 16 20 21 19 31 19 32 22 33 23 34 35 1.7672 1.7666 1.2395 1.4288 1.3541 1.0152 1.3192 1.3416 1.4074 1.4854 1.4054 1.3989 1.4009 1.4014 1.3896 1.0836 1.3883 1.084 1.3913 1.0832 1.3916 1.0826 1.3949 1.0838 1.0836 1.4995 1.3978 1.3982 1.3896 1.0823 1.3909 1.0825 1.3868 1.0824 1.3889 1.0819 1.0837 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 7 7 15 21 7 7 8 4 4 6 6 6 11 6 6 13 7 7 14 8 8 17 8 8 18 9 9 14 10 10 13 3 3 4 15 15 20 11 11 19 12 12 19 1 1 17 16 16 22 2 2 5 20 20 23 5 5 22 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 15 26 26 23 8 9 9 6 10 10 11 12 12 13 24 24 14 25 25 17 27 27 18 28 28 14 29 29 13 30 30 4 16 16 20 21 21 19 31 31 19 32 32 17 18 18 22 33 33 5 16 16 23 34 34 22 35 35 131.7546 114.9915 112.7632 117.7631 123.9598 117.5563 118.4719 123.6876 115.9494 120.3447 119.9622 121.454 118.5685 121.969 118.493 119.4953 120.9281 118.683 120.3733 121.1553 119.8157 119.0011 120.9898 120.0133 118.9966 119.6501 119.875 120.4666 119.4659 119.8748 120.6528 120.4446 118.6571 120.8578 117.3036 126.118 116.4407 118.8047 120.5233 120.6569 118.9117 120.494 120.5942 119.2207 119.2211 121.5562 119.8036 119.1641 121.0015 115.1486 120.1141 124.6452 118.2633 121.2149 120.5142 122.9169 116.0988 120.9786 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 15 15 26 26 7 7 26 26 23 23 21 21 8 8 9 9 7 7 9 9 7 7 8 8 4 4 6 6 6 6 12 12 6 6 11 11 6 6 24 24 7 7 25 25 8 8 27 27 8 8 28 28 9 9 29 29 3 3 4 4 15 15 21 21 15 15 20 20 11 11 31 31 12 12 32 32 16 16 33 33 20 20 34 34 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 22 22 22 22 7 7 7 7 15 15 15 15 21 21 23 23 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 14 14 14 14 16 16 16 16 20 20 20 20 21 21 21 21 19 19 19 19 19 19 19 19 22 22 22 22 23 23 23 23 6 10 6 10 3 16 3 16 2 16 22 35 4 10 4 10 11 12 11 12 13 24 13 24 14 25 14 25 17 27 17 27 18 28 18 28 14 29 14 29 13 30 13 30 19 31 19 31 19 32 19 32 10 30 10 30 20 21 20 21 22 33 22 33 2 5 2 5 1 18 1 18 1 17 1 17 23 34 23 34 5 35 5 35 53.8733 -127.6818 -134.8847 43.5602 -179.8293 -2.1719 8.778 -173.5645 175.5249 -0.9745 -2.4946 178.366 2.9788 -175.4009 -178.3017 3.3186 -133.9801 47.4591 47.3114 -131.2494 -2.4568 179.9336 176.335 -1.2746 179.7443 1.1733 -1.755 179.6739 -179.5755 2.3665 -0.9735 -179.0314 179.696 -0.4944 1.1157 -179.0747 -0.0377 -178.9969 177.5486 -1.4106 -0.8197 -179.8961 177.7273 -1.3491 -0.0116 -178.6086 178.0619 -0.5352 -0.2705 179.6405 179.918 -0.1711 1.7068 -179.2241 -179.3402 -0.2711 52.0424 -123.521 -125.6562 58.7805 -179.7743 2.2254 -3.7762 178.2235 3.3302 179.6668 -172.267 4.0696 -178.5884 0.8971 0.0066 179.4922 178.7274 -0.7582 -1.1835 179.331 0.7333 -178.2738 178.696 -0.3111 2.5895 -178.312 -178.3962 0.7023 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00405 0.00672 0.01118 0.01223 0.01652 0.01700 0.01734 0.01746 0.01777 0.01835 0.02030 0.02052 0.02148 0.02251 0.02304 0.02401 0.02434 0.02495 0.02582 0.02628 0.02674 0.02727 0.02776 0.02837 0.02874 0.02937 0.03356 0.03694 0.03848 0.04700 0.06117 0.09194 0.10778 0.10847 0.11270 0.11593 0.11806 0.11987 0.12056 0.12165 0.12524 0.12712 0.12729 0.13037 0.15117 0.15145 0.17156 0.17914 0.18181 0.18764 0.19128 0.19238 0.19355 0.19450 0.19733 0.20284 0.20687 0.22099 0.22759 0.23362 0.24673 0.24990 0.25649 0.28995 0.30214 0.31246 0.32965 0.34599 0.35653 0.35750 0.35827 0.35887 0.35980 0.36009 0.36143 0.36216 0.36291 0.36378 0.36389 0.38000 0.40392 0.41203 0.42013 0.42791 0.43564 0.44011 0.45230 0.45357 0.46114 0.46196 0.46381 0.46795 0.49651 0.50142 0.50552 0.53032 0.55289 0.72084 1.12798 Angle between quadratic step and forces= 69.37 degrees. 1 2 3 0.00067457 0.00000185 0.00000000 0.00000060 0.00000026 0.00000026 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 3.33950 3.33844 2.34227 2.70006 2.55879 1.91851 2.49289 2.53528 2.65967 2.80698 2.65580 2.64346 2.64728 2.64818 2.62590 2.04777 2.62359 2.04844 2.62921 2.04692 2.62982 2.04591 2.63597 2.04800 2.04773 2.83361 2.64148 2.64224 2.62596 2.04532 2.62844 2.04558 2.62073 2.04550 2.62461 2.04455 2.04785 2.29955 2.00698 1.96809 2.05535 2.16351 2.05174 2.06773 2.15876 2.02370 2.10041 2.09374 2.11977 2.06941 2.12876 2.06809 2.08559 2.11059 2.07141 2.10091 2.11456 2.09118 2.07696 2.11167 2.09463 2.07688 2.08829 2.09221 2.10254 2.08507 2.09221 2.10579 2.10216 2.07096 2.10937 2.04733 2.20117 2.03227 2.07353 2.10353 2.10586 2.07540 2.10302 2.10477 2.08079 2.08080 2.12156 2.09097 2.07981 2.11187 2.00972 2.09639 2.17547 2.06408 2.11560 2.10337 2.14531 2.02631 2.11148 0.94027 -2.22847 -2.35418 0.76027 -3.13861 -0.03791 0.15321 -3.02927 3.06349 -0.01701 -0.04354 3.11307 0.05199 -3.06132 -3.11195 0.05792 -2.33839 0.82832 0.82574 -2.29073 -0.04288 3.14043 3.07763 -0.02225 3.13713 0.02048 -0.03063 3.13590 -3.13418 0.04130 -0.01699 -3.12469 3.13629 -0.00863 0.01947 -3.12544 -0.00066 -3.12409 3.09881 -0.02462 -0.01431 -3.13978 3.10193 -0.02355 -0.00020 -3.11731 3.10777 -0.00934 -0.00472 3.13532 3.14016 -0.00299 0.02979 -3.12805 -3.13008 -0.00473 0.90831 -2.15585 -2.19311 1.02591 -3.13765 0.03884 -0.06591 3.11059 0.05812 3.13578 -3.00663 0.07103 -3.11696 0.01566 0.00012 3.13273 3.11938 -0.01323 -0.02066 3.12992 0.01280 -3.11147 3.11883 -0.00543 0.04520 -3.11213 -3.11360 0.01226 -0.00002 -0.00002 0.00007 -0.00003 0.00004 0.00002 0.00011 0.00001 0.00004 0.00005 -0.00002 -0.00000 -0.00002 0.00003 0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00001 0.00001 -0.00003 0.00001 0.00001 0.00001 0.00004 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00003 0.00003 -0.00000 -0.00002 -0.00003 0.00002 0.00002 -0.00004 0.00003 0.00000 -0.00003 0.00002 0.00001 -0.00002 -0.00001 0.00003 -0.00003 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00000 0.00004 -0.00003 0.00001 -0.00003 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00002 0.00000 -0.00003 0.00006 -0.00003 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00003 -0.00003 0.00001 -0.00001 0.00003 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00016 -0.00024 0.00005 -0.00017 0.00026 0.00004 0.00033 -0.00002 0.00016 0.00021 -0.00006 -0.00000 -0.00004 0.00007 0.00004 0.00000 0.00002 0.00000 -0.00002 0.00001 -0.00005 -0.00002 -0.00002 -0.00000 0.00002 -0.00002 -0.00008 -0.00000 0.00002 0.00003 0.00011 0.00003 -0.00002 0.00001 0.00001 0.00000 0.00002 -0.00013 -0.00000 -0.00032 -0.00007 -0.00010 0.00009 0.00001 -0.00011 0.00014 -0.00003 -0.00012 0.00011 0.00001 -0.00007 -0.00008 0.00015 -0.00011 0.00008 0.00003 0.00001 -0.00008 0.00007 -0.00004 -0.00001 0.00005 -0.00002 0.00011 -0.00009 0.00014 -0.00005 -0.00009 -0.00013 0.00016 -0.00004 0.00020 -0.00033 0.00014 0.00005 0.00005 -0.00010 0.00007 0.00005 -0.00012 0.00003 0.00007 -0.00010 0.00000 -0.00012 0.00012 -0.00016 0.00031 -0.00015 -0.00005 0.00003 0.00001 0.00012 -0.00002 -0.00010 0.00083 0.00063 -0.00321 -0.00341 -0.00109 -0.00152 0.00286 0.00243 -0.00028 -0.00023 0.00004 0.00003 -0.00011 0.00011 -0.00013 0.00009 -0.00061 -0.00035 -0.00059 -0.00033 -0.00001 -0.00006 -0.00003 -0.00008 0.00009 0.00005 -0.00011 -0.00015 0.00004 -0.00006 -0.00021 -0.00031 -0.00002 0.00007 0.00024 0.00032 -0.00004 0.00007 0.00000 0.00011 0.00006 0.00010 0.00010 0.00015 -0.00005 -0.00000 0.00004 0.00009 -0.00001 0.00012 -0.00010 0.00004 0.00002 -0.00003 -0.00009 -0.00013 0.00021 0.00002 0.00063 0.00044 -0.00006 -0.00021 0.00009 -0.00006 0.00043 0.00036 0.00024 0.00017 0.00036 0.00029 0.00031 0.00024 -0.00032 -0.00026 -0.00046 -0.00039 -0.00027 0.00018 -0.00012 0.00033 0.00021 0.00022 -0.00023 -0.00022 -0.00016 -0.00024 0.00005 -0.00017 0.00026 0.00004 0.00033 -0.00002 0.00016 0.00021 -0.00006 -0.00000 -0.00004 0.00007 0.00004 0.00000 0.00002 0.00000 -0.00002 0.00001 -0.00005 -0.00002 -0.00002 -0.00000 0.00002 -0.00002 -0.00008 -0.00000 0.00002 0.00003 0.00011 0.00003 -0.00002 0.00001 0.00001 0.00000 0.00002 -0.00013 -0.00000 -0.00033 -0.00007 -0.00010 0.00009 0.00001 -0.00011 0.00014 -0.00003 -0.00012 0.00011 0.00001 -0.00007 -0.00008 0.00015 -0.00011 0.00008 0.00003 0.00001 -0.00008 0.00007 -0.00004 -0.00001 0.00005 -0.00002 0.00011 -0.00009 0.00014 -0.00005 -0.00009 -0.00013 0.00016 -0.00004 0.00020 -0.00033 0.00014 0.00005 0.00005 -0.00010 0.00007 0.00005 -0.00012 0.00003 0.00007 -0.00010 0.00000 -0.00012 0.00012 -0.00016 0.00031 -0.00015 -0.00005 0.00003 0.00001 0.00012 -0.00002 -0.00010 0.00083 0.00063 -0.00321 -0.00341 -0.00109 -0.00152 0.00286 0.00243 -0.00028 -0.00023 0.00004 0.00003 -0.00011 0.00011 -0.00013 0.00009 -0.00061 -0.00035 -0.00059 -0.00033 -0.00001 -0.00006 -0.00003 -0.00008 0.00009 0.00005 -0.00011 -0.00015 0.00004 -0.00006 -0.00021 -0.00031 -0.00002 0.00007 0.00024 0.00032 -0.00004 0.00007 0.00000 0.00011 0.00006 0.00010 0.00010 0.00015 -0.00005 -0.00000 0.00004 0.00009 -0.00001 0.00012 -0.00010 0.00004 0.00002 -0.00003 -0.00009 -0.00013 0.00021 0.00002 0.00063 0.00044 -0.00006 -0.00021 0.00009 -0.00006 0.00043 0.00036 0.00024 0.00017 0.00036 0.00029 0.00031 0.00024 -0.00032 -0.00026 -0.00046 -0.00039 -0.00027 0.00018 -0.00012 0.00033 0.00021 0.00022 -0.00023 -0.00022 3.33935 3.33821 2.34232 2.69989 2.55904 1.91855 2.49321 2.53526 2.65983 2.80719 2.65574 2.64346 2.64724 2.64826 2.62594 2.04777 2.62361 2.04844 2.62920 2.04692 2.62978 2.04589 2.63595 2.04800 2.04775 2.83359 2.64141 2.64224 2.62599 2.04534 2.62855 2.04561 2.62071 2.04551 2.62462 2.04455 2.04787 2.29942 2.00698 1.96776 2.05528 2.16341 2.05184 2.06773 2.15864 2.02384 2.10038 2.09361 2.11988 2.06942 2.12869 2.06801 2.08574 2.11049 2.07149 2.10094 2.11457 2.09110 2.07703 2.11163 2.09461 2.07694 2.08827 2.09232 2.10245 2.08521 2.09215 2.10570 2.10202 2.07111 2.10933 2.04753 2.20085 2.03241 2.07358 2.10358 2.10576 2.07547 2.10307 2.10465 2.08082 2.08087 2.12146 2.09097 2.07969 2.11199 2.00956 2.09669 2.17532 2.06404 2.11563 2.10338 2.14542 2.02629 2.11138 0.94110 -2.22784 -2.35739 0.75685 -3.13970 -0.03942 0.15606 -3.02684 3.06320 -0.01724 -0.04350 3.11310 0.05189 -3.06121 -3.11208 0.05801 -2.33900 0.82797 0.82515 -2.29106 -0.04289 3.14038 3.07759 -0.02233 3.13722 0.02053 -0.03074 3.13575 -3.13414 0.04125 -0.01720 -3.12500 3.13627 -0.00856 0.01971 -3.12512 -0.00070 -3.12402 3.09881 -0.02451 -0.01425 -3.13968 3.10203 -0.02340 -0.00025 -3.11731 3.10781 -0.00925 -0.00474 3.13544 3.14007 -0.00295 0.02981 -3.12808 -3.13017 -0.00486 0.90852 -2.15583 -2.19248 1.02635 -3.13771 0.03863 -0.06582 3.11053 0.05855 3.13613 -3.00639 0.07119 -3.11660 0.01595 0.00043 3.13297 3.11906 -0.01349 -0.02111 3.12952 0.01253 -3.11129 3.11872 -0.00510 0.04540 -3.11191 -3.11383 0.01204 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000115 0.000018 0.003522 0.000674 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.889855e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 617 A 594 A 594 958 617 88 88 2177.6049272732 35 35 35 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 -0.0495261006 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 8.123771 0.000000 6.693239 4.091052 0.000000 6.770184 3.330137 2.251797 0.000000 6.468445 2.615718 4.651718 4.478005 0.000000 6.037909 3.814606 4.428766 2.500639 4.305644 0.000000 6.929441 3.235311 3.627949 1.428809 4.467187 1.407438 0.000000 4.552626 4.526938 4.357750 3.030666 4.194586 1.485392 2.554004 0.000000 6.814194 4.397892 5.780695 3.748363 4.951921 1.405389 2.405436 2.484330 0.000000 8.293718 3.438173 4.543751 2.397388 5.273219 2.434537 1.398858 3.821895 2.765487 0.000000 4.020770 4.873152 5.243969 4.201562 3.829792 2.499465 3.692107 1.400878 3.019463 4.867099 0.000000 4.022857 5.402057 4.029478 3.124945 5.078460 2.518446 3.149901 1.401357 3.638053 4.473412 2.409115 0.000000 8.194892 4.542986 6.394635 4.219155 5.678576 2.444170 2.793553 3.779533 1.389568 2.403847 4.377327 4.834639 0.000000 8.856110 4.119320 5.872428 3.691025 5.835774 2.823794 2.425003 4.306263 2.407156 1.388345 5.152240 5.173330 1.394896 0.000000 6.313414 3.185231 1.239478 1.354052 3.803595 3.267478 2.540024 3.325833 4.594652 3.579794 4.217947 3.313535 5.241110 4.829674 0.000000 5.723287 2.748565 2.359529 2.482883 2.406739 3.311067 3.082929 3.093991 4.508755 4.197211 3.488887 3.445923 5.327792 5.205582 1.499483 0.000000 2.729753 5.943951 5.756362 5.152390 4.442168 3.785784 4.895460 2.432070 4.359048 6.155948 1.391319 2.791197 5.735470 6.516074 4.930028 4.116960 0.000000 2.730841 6.385810 4.665004 4.310969 5.559598 3.797576 4.496412 2.430786 4.811343 5.846577 2.788157 1.391643 6.094274 6.532641 4.173712 4.077180 2.426652 0.000000 1.767188 6.600829 5.480032 5.174544 5.259970 4.270963 5.199073 2.785686 5.083455 6.547499 2.393712 2.396441 6.454838 7.089076 4.888205 4.356473 1.389600 1.390912 0.000000 4.655342 4.017822 2.923102 3.551801 2.776784 4.088720 4.178967 3.344775 5.286037 5.429362 3.411087 3.413808 6.314604 6.382137 2.474918 1.397813 3.540108 3.538896 3.581469 0.000000 6.523150 1.766628 3.511509 3.221055 1.319178 3.517743 3.367215 3.617249 4.384764 4.190891 3.714681 4.389114 5.036879 4.964852 2.583627 1.398212 4.525279 5.094779 5.132666 2.376845 0.000000 4.531431 4.472586 4.255344 4.757740 2.398765 4.803256 5.139418 3.966976 5.781915 6.340195 3.514493 4.273815 6.861887 7.114634 3.759069 2.409188 3.389889 4.173647 3.728800 1.386831 2.711332 0.000000 5.531523 3.874850 4.933983 5.086642 1.341610 4.846049 5.207213 4.308064 5.581439 6.220961 3.687286 4.995458 6.525967 6.822619 4.237989 2.739317 3.863940 5.132456 4.600260 2.382530 2.277932 1.388883 0.000000 6.470120 5.160512 6.530448 4.635380 5.256152 2.145320 3.385746 2.654208 1.083631 3.848887 2.762437 3.835971 2.141939 3.387094 5.347232 5.067750 3.977966 4.791907 4.832428 5.624836 4.921281 5.927139 5.708971 0.000000 9.029117 3.585356 4.431433 2.566245 5.743433 3.406983 2.141822 4.691194 3.849202 1.083985 5.783499 5.174167 3.390771 2.150447 3.685407 4.529464 7.022469 6.525091 7.319031 5.831146 4.566678 6.835198 6.746558 4.932692 0.000000 7.439177 4.035663 2.383528 1.015230 5.421462 3.271108 2.073131 3.853301 4.421435 2.617535 5.113043 3.715995 4.709279 3.969912 1.981902 3.355340 6.019156 4.877351 5.898548 4.358955 4.132597 5.638370 6.036050 5.354810 2.448986 0.000000 4.867046 4.605730 5.813232 4.632375 3.519497 2.704047 3.910442 2.155153 2.820503 4.884693 1.083182 3.394239 4.061329 4.957569 4.694237 3.809356 2.137841 3.871105 3.372462 3.915470 3.624101 3.793739 3.556782 2.445707 5.842393 5.589190 0.000000 4.868370 5.580271 3.734107 2.742784 5.696461 2.737933 2.957555 2.157248 3.906502 4.168120 3.394968 1.082649 4.895778 4.998177 3.174620 3.765570 3.873782 2.137646 3.374541 3.944705 4.806039 5.014447 5.755483 4.304780 4.726676 3.062209 4.296557 0.000000 8.866274 5.364013 7.472587 5.302784 6.413282 3.419440 3.877245 4.629407 2.146086 3.390376 5.040483 5.720955 1.083756 2.157142 6.309180 6.313364 6.358296 6.914474 7.170282 7.258337 5.912742 7.693345 7.257758 2.463038 4.293705 5.774231 4.589063 5.834157 0.000000 9.938351 4.708443 6.659525 4.542166 6.657589 3.907314 3.403631 5.389437 3.394218 2.144865 6.213526 6.228326 2.158984 1.083613 5.689225 6.125567 7.584598 7.596693 8.171466 7.360839 5.799423 8.091046 7.727407 4.288303 2.476299 4.674435 5.958829 5.987695 2.496868 0.000000 2.870021 6.468162 6.616516 6.099688 4.636214 4.651916 5.796432 3.412865 5.047891 7.002192 2.153335 3.873458 6.390944 7.264981 5.795666 4.798938 1.082336 3.406506 2.153188 4.120048 5.006400 3.600202 3.891681 4.529489 7.889147 7.005310 2.466241 4.956045 6.906241 8.308686 0.000000 2.870337 7.185719 4.876367 4.815038 6.436826 4.670141 5.196784 3.412188 5.727739 6.519177 3.870617 2.153433 6.952830 7.292161 4.638179 4.751591 3.405996 1.082473 2.153827 4.133132 5.908005 4.857018 5.957899 5.754298 7.097648 5.207835 4.953552 2.465807 7.792632 8.329026 4.298536 0.000000 4.248829 4.885885 2.746919 3.713969 3.859149 4.483955 4.534794 3.580959 5.776259 5.845294 3.823839 3.205622 6.848635 6.882130 2.642009 2.144805 3.731886 3.085884 3.352884 1.082433 3.364236 2.154374 3.375975 6.108347 6.198105 4.359309 4.543995 3.617064 7.825431 7.875809 4.409224 3.428676 0.000000 4.005960 5.552307 4.981217 5.647906 3.369021 5.621922 6.061544 4.590344 6.580885 7.316960 3.993527 4.717315 7.742968 8.076770 4.630160 3.398929 3.476497 4.290321 3.637410 2.156175 3.792580 1.081930 2.150707 6.607432 7.834930 6.489268 4.356861 5.516148 8.544855 9.078417 3.497577 4.853411 2.505066 0.000000 5.838197 4.675263 6.002480 6.138507 2.062388 5.680739 6.159647 5.106197 6.254028 7.125676 4.256490 5.848606 7.194528 7.604264 5.320958 3.821878 4.266739 5.863485 5.120263 3.376625 3.240292 2.157024 1.083676 6.243598 7.691810 7.100435 3.972877 6.685777 7.821878 8.483985 4.012473 6.700170 4.292246 2.496051 0.000000 C18H12Cl2N2O 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 0 331.1113999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;4;5;3;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0Cl0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.9193,-.7056,.0471;-2.7743,1.8173,-.615;-.6834,1.5969,2.8945;-1.5958,-.1477,1.8015;-.4651,2.4379,-1.6754;-1.0531,-1.5602,-.1894;-1.9697,-1.0138,.7284;.4162,-1.3552,-.1165;-1.5667,-2.3683,-1.2182;-3.329,-1.3333,.6449;1.1338,-1.0187,-1.2716;1.1188,-1.5198,1.0848;-2.92,-2.6697,-1.3109;-3.8066,-2.1625,-.361;-.8914,1.0085,1.8235;-.3041,1.5754,.5657;2.5117,-.8295,-1.2334;2.4965,-1.3314,1.1407;3.1749,-.9801,-.0216;1.0657,1.854,.5665;-1.0119,1.9349,-.5853;1.662,2.3839,-.5679;.8617,2.6364,-1.6746;-.8745,-2.7959,-1.9339;-4.0104,-.9014,1.3689;-2.0237,-.3641,2.6963;.6092,-.8711,-2.2077;.5896,-1.7946,1.9884;-3.277,-3.3098,-2.1093;-4.8633,-2.3974,-.4106;3.0529,-.5477,-2.1274;3.0304,-1.455,2.0742;1.6509,1.6206,1.4467;2.725,2.5825,-.6018;1.2862,3.0247,-2.593; 0.3494389 0.1931481 0.1634351 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= 594 RedAO= T EigKep= 1.16D-06 NBF= 594 NBsUse= 590 1.00D-06 EigRej= 8.42D-07 NBFU= 590 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= 611 610 610 610 611 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -1798.62160079847 -1798.62160079856 -0.000000000096 -1798.62160080 2 1.792681370595e+03 -8.584580682082e+03 2.815714107603e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774095868 LenY= 3773714562 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= 35. Will process 36 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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. 10781 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3774873600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 840000000 NMat= 105 IRICut= 262 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 4.42D-14 1.00D-09 XBig12= 4.17D+02 7.39D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 4.42D-14 1.00D-09 XBig12= 6.67D+01 8.44D-01. 105 vectors produced by pass 2 Test12= 4.42D-14 1.00D-09 XBig12= 6.22D-01 7.69D-02. 105 vectors produced by pass 3 Test12= 4.42D-14 1.00D-09 XBig12= 2.55D-03 6.12D-03. 105 vectors produced by pass 4 Test12= 4.42D-14 1.00D-09 XBig12= 6.26D-06 2.14D-04. 105 vectors produced by pass 5 Test12= 4.42D-14 1.00D-09 XBig12= 1.60D-08 1.14D-05. 53 vectors produced by pass 6 Test12= 4.42D-14 1.00D-09 XBig12= 2.72D-11 4.08D-07. 3 vectors produced by pass 7 Test12= 4.42D-14 1.00D-09 XBig12= 4.18D-14 1.42D-08. InvSVY: IOpt=1 It= 1 EMax= 1.10D-14 Solved reduced A of dimension 686 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 373.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 477.736 54.537 277.157 5.260 11.002 366.996 507.181 52.904 289.715 5.054 10.075 413.591 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT100485.200S 2022-01-12T09:57:23.000 -101.56268 -101.55879 -19.11557 -14.36311 -14.33687 -10.30624 -10.28522 -10.24131 -10.23194 -10.22535 -10.21805 -10.20702 -10.20024 -10.19685 -10.19112 -10.18872 -10.18800 -10.18578 -10.18485 -10.18243 -10.18193 -10.18073 -10.17917 -9.47794 -9.47345 -7.24234 -7.23782 -7.23289 -7.23232 -7.22842 -7.22804 -1.06465 -0.98401 -0.95549 -0.89877 -0.86885 -0.86781 -0.84481 -0.83289 -0.78203 -0.77227 -0.76455 -0.75588 -0.72484 -0.68251 -0.64373 -0.64059 -0.63522 -0.61807 -0.60754 -0.58577 -0.55732 -0.53530 -0.52152 -0.51960 -0.50333 -0.48897 -0.48645 -0.46865 -0.46339 -0.45896 -0.44723 -0.44240 -0.43733 -0.43526 -0.43332 -0.42499 -0.42188 -0.40391 -0.39469 -0.38814 -0.38421 -0.37050 -0.36146 -0.35574 -0.35254 -0.34041 -0.33233 -0.32225 -0.31537 -0.30659 -0.29952 -0.28706 -0.28107 -0.27153 -0.26358 -0.25274 -0.23587 -0.06156 -0.04859 -0.04453 -0.02820 -0.02507 -0.00480 0.00004 0.00201 0.00678 0.01179 0.01860 0.01950 0.02194 0.03393 0.03543 0.04078 0.04366 0.04642 0.05389 0.05616 0.05952 0.06616 0.06921 0.07159 0.07302 0.08321 0.08698 0.09009 0.09067 0.09776 0.10147 0.10278 0.10937 0.11212 0.11431 0.11666 0.11870 0.12217 0.12746 0.13243 0.13300 0.13397 0.13846 0.14494 0.14702 0.14869 0.15385 0.15498 0.15797 0.15990 0.16366 0.16396 0.16840 0.17507 0.17769 0.18168 0.18367 0.18881 0.18998 0.19065 0.19644 0.19984 0.20177 0.20444 0.20673 0.20716 0.20993 0.21118 0.21512 0.21655 0.22115 0.22355 0.22689 0.22817 0.23137 0.23464 0.23789 0.24067 0.24349 0.24431 0.24864 0.25278 0.25402 0.25650 0.25853 0.26188 0.26260 0.26612 0.26852 0.27063 0.27428 0.27763 0.27986 0.28597 0.28799 0.29069 0.29513 0.29562 0.29805 0.30310 0.30560 0.30650 0.30977 0.31304 0.31767 0.31941 0.32269 0.32334 0.32862 0.33063 0.33327 0.33773 0.34465 0.34969 0.35164 0.35967 0.36122 0.36689 0.36930 0.37609 0.38585 0.38930 0.39687 0.40237 0.41103 0.42513 0.43041 0.44768 0.45271 0.45985 0.46818 0.47362 0.48925 0.49953 0.50245 0.52118 0.52589 0.53006 0.54134 0.54572 0.55125 0.55235 0.56003 0.56326 0.56595 0.57261 0.57709 0.58311 0.59088 0.59186 0.60125 0.60722 0.61167 0.61830 0.62344 0.62720 0.63124 0.63771 0.64252 0.65482 0.65696 0.65930 0.66812 0.67068 0.67642 0.68341 0.69115 0.69453 0.69762 0.70124 0.70473 0.70933 0.71491 0.72220 0.72479 0.72767 0.73595 0.73751 0.73981 0.74859 0.75362 0.75517 0.76207 0.76600 0.76836 0.77443 0.78330 0.78915 0.79456 0.80523 0.80961 0.81493 0.82202 0.82719 0.83072 0.84097 0.84348 0.85319 0.85410 0.85944 0.86585 0.86893 0.87962 0.88037 0.88338 0.88979 0.90232 0.90890 0.91417 0.91848 0.92811 0.93614 0.94121 0.95279 0.95555 0.95714 0.96201 0.96886 0.97648 0.98013 0.98671 0.99835 1.00222 1.00868 1.01761 1.02076 1.03901 1.04670 1.04840 1.05141 1.06618 1.07269 1.07404 1.07686 1.08708 1.08950 1.10220 1.11602 1.11982 1.12948 1.13619 1.15244 1.15575 1.16224 1.16799 1.18413 1.19801 1.20739 1.21170 1.23782 1.24723 1.25370 1.27306 1.28114 1.29327 1.30199 1.30793 1.31441 1.32626 1.33785 1.34551 1.36505 1.38709 1.41449 1.45267 1.47718 1.49064 1.50383 1.51194 1.51787 1.52777 1.53174 1.54076 1.54689 1.55700 1.56346 1.57046 1.57770 1.58055 1.58436 1.59366 1.60160 1.60819 1.61720 1.62524 1.64187 1.65347 1.66584 1.67428 1.67762 1.68680 1.69509 1.70169 1.71027 1.72954 1.73176 1.74946 1.75333 1.76107 1.76608 1.78447 1.78859 1.79291 1.81049 1.81734 1.82484 1.83292 1.84511 1.85283 1.87732 1.89214 1.89632 1.91143 1.91676 1.92750 1.93633 1.94004 1.95059 1.95615 1.95857 1.96015 1.96436 1.98417 1.98681 1.99127 1.99987 2.00300 2.01594 2.01831 2.03335 2.03852 2.04655 2.07254 2.07855 2.08992 2.09971 2.11726 2.12507 2.13723 2.15273 2.17844 2.18993 2.20830 2.23062 2.24668 2.27003 2.28290 2.30313 2.31596 2.32457 2.33261 2.33596 2.36022 2.37847 2.39907 2.41276 2.41499 2.42548 2.44031 2.45308 2.45779 2.46592 2.47029 2.48189 2.49838 2.53045 2.55096 2.57017 2.57397 2.58935 2.62602 2.63888 2.65062 2.65938 2.68431 2.69363 2.70139 2.72018 2.72540 2.73774 2.74926 2.75224 2.76125 2.76477 2.76966 2.77380 2.77939 2.79547 2.79905 2.80717 2.81672 2.82288 2.83702 2.84725 2.85431 2.86119 2.87342 2.87795 2.88186 2.89359 2.89871 2.90415 2.91072 2.91570 2.92882 2.94203 2.94946 2.95822 2.97050 2.99549 3.00301 3.01092 3.03036 3.03582 3.06270 3.08784 3.10286 3.12075 3.12693 3.16209 3.18320 3.19331 3.22210 3.23379 3.26448 3.28269 3.30904 3.33686 3.35619 3.37600 3.40418 3.41798 3.43191 3.47002 3.48445 3.50445 3.53189 3.55032 3.56599 3.57994 3.61041 3.62523 3.65057 3.68970 3.73351 3.76763 3.86709 3.90554 3.95369 3.96773 3.99314 4.02680 4.04403 4.04653 4.05110 4.10723 4.15685 4.17439 4.18934 4.19333 4.39386 4.44679 4.47950 4.78087 4.82837 4.85730 5.08130 5.13226 5.19698 5.21321 5.78200 9.78705 9.84952 23.57162 23.67497 23.73217 23.85423 23.90093 23.93636 23.96033 23.97981 23.98100 24.01020 24.02589 24.06110 24.08134 24.09843 24.10367 24.14087 24.17329 24.19097 25.90652 26.01631 26.15097 26.33013 26.68763 26.78376 35.63756 35.65696 50.01136 215.78126 215.85498 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 Cl Cl O N N C 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 0.370232 0.167707 -0.405479 -0.325620 0.018334 0.894647 0.705821 1.015799 -0.524670 -0.374972 -0.713172 -0.710782 -0.397686 -0.351782 -0.307953 1.111015 -0.826389 -0.757016 0.588952 -0.008159 -1.063446 -0.193115 -0.234931 0.166641 0.169151 0.375743 0.174117 0.176383 0.167854 0.169911 0.181169 0.181560 0.187522 0.185618 0.186995 -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 Cl Cl O N N C C C C C C C C C C C C C C C C C C 0.370232 0.167707 -0.405479 0.050123 0.018334 0.894647 0.705821 1.015799 -0.358029 -0.205820 -0.539055 -0.534399 -0.229832 -0.181870 -0.307953 1.111015 -0.645220 -0.575456 0.588952 0.179363 -1.063446 -0.007497 -0.047935 -0.00000 3.16954531e-02 -1.76742549e+00 -7.72665432e-01 4.77735646e+02 5.45369080e+01 2.77156681e+02 5.25955114e+00 1.10017401e+01 3.66996491e+02 0.0013 0.0019 0.0021 4.6594 5.3834 8.3314 25.9124 43.6695 59.0481 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.8411 43.6598 59.0476 60.3440 88.8522 93.0302 108.7909 142.9472 151.5213 175.0628 182.0028 235.1911 254.4017 287.2900 307.4024 324.5489 360.8005 386.2515 396.8663 414.9952 422.2680 438.6931 475.1890 486.7329 499.3498 533.1598 551.6621 566.1371 594.1505 627.8050 642.3468 656.2148 675.2347 689.8573 731.7414 742.1239 760.3727 766.0251 772.0423 778.0241 794.4926 832.9316 839.6584 848.1782 889.6940 918.4083 973.1766 979.7056 980.6908 991.6532 1009.1943 1013.4707 1018.1189 1035.2910 1070.0609 1077.2221 1081.5305 1097.1869 1136.3139 1145.7146 1147.0845 1169.1915 1185.5728 1212.3485 1233.2314 1261.0613 1275.3263 1293.4189 1297.7689 1317.2862 1330.1431 1335.4932 1397.0976 1423.0275 1426.6162 1447.3690 1477.1765 1491.0722 1510.3499 1531.7674 1589.7968 1595.3465 1605.3965 1619.2585 1624.4705 1628.4961 1638.7617 3174.3542 3181.1869 3187.9464 3189.3593 3190.3228 3192.8346 3199.0794 3204.0196 3205.3893 3207.3142 3217.3249 3548.5133 9.7478 12.5477 7.9626 6.3774 7.0353 5.5178 4.0798 5.3070 10.3518 5.9374 6.3651 7.4359 7.3306 5.7830 8.0172 6.1025 4.2687 7.8111 6.6468 4.1806 3.2052 7.4934 4.4261 4.7275 4.8516 3.9187 3.2115 3.2442 1.4707 6.5579 6.8629 6.2847 5.7645 7.3761 3.6062 6.9775 5.3611 3.1561 1.7929 2.2424 4.6849 1.7709 1.2610 1.5809 1.5699 4.4288 1.3449 1.3848 1.3853 1.3575 1.3191 1.3950 6.4763 4.3281 3.7192 4.2622 2.5553 2.6315 1.6342 1.4257 1.5127 2.2698 1.1000 1.1325 2.5328 2.4836 1.9820 4.0101 3.8956 3.9216 2.3986 1.6462 2.9883 2.5179 2.6779 1.8851 2.4264 2.7198 2.1993 2.6731 4.9908 5.6953 6.2407 6.8601 4.9871 5.5704 5.8427 1.0869 1.0899 1.0908 1.0905 1.0925 1.0890 1.0985 1.0913 1.0952 1.0960 1.0983 1.0758 0.0038 0.0141 0.0164 0.0137 0.0327 0.0281 0.0284 0.0639 0.1400 0.1072 0.1242 0.2423 0.2795 0.2812 0.4464 0.3787 0.3274 0.6866 0.6168 0.4242 0.3367 0.8497 0.5889 0.6599 0.7128 0.6563 0.5758 0.6126 0.3059 1.5229 1.6684 1.5945 1.5485 2.0682 1.1377 2.2641 1.8262 1.0912 0.6296 0.7997 1.7423 0.7239 0.5238 0.6701 0.7321 2.2009 0.7504 0.7831 0.7850 0.7865 0.7915 0.8442 3.9553 2.7332 2.5091 2.9140 1.7610 1.8664 1.2433 1.1026 1.1727 1.8282 0.9110 0.9807 2.2695 2.3270 1.8994 3.9526 3.8656 4.0093 2.5004 1.7299 3.4366 3.0041 3.2111 2.3267 3.1195 3.5627 2.9559 3.6954 7.4320 8.5404 9.4765 10.5977 7.7539 8.7039 9.2448 6.4526 6.4987 6.5317 6.5358 6.5516 6.5409 6.6236 6.6004 6.6296 6.6429 6.6982 7.9815 1.0523 1.0691 4.2838 0.2054 6.8362 0.1501 1.0358 3.5368 0.8533 3.9217 0.6779 5.4468 3.0328 4.7347 8.4272 2.9368 0.2071 6.3174 21.0078 2.8536 2.4945 10.1264 20.4819 9.0050 34.4041 13.9706 7.5396 29.3794 154.3863 15.3866 4.1095 3.3319 56.9574 19.3689 3.1151 13.9618 29.2439 20.5478 213.3340 23.5942 15.0375 36.8704 3.6734 75.2534 6.4404 43.7017 2.9773 5.0723 1.5961 0.5316 0.1681 2.6172 55.7617 15.0767 62.1876 54.9571 6.0382 78.4972 20.8950 8.5751 14.2154 60.2434 0.6571 0.3637 14.6931 34.3441 1.7264 2.0295 17.9439 9.3906 3.5013 2.4054 648.2553 29.3541 177.0805 38.7429 52.4876 60.0299 182.7230 55.3720 201.3546 212.2235 451.8765 145.1220 485.7031 37.6387 0.3928 0.2681 7.2344 6.8957 12.8298 10.5074 2.9945 16.0877 1.7934 3.2337 0.8065 4.5889 148.8067 0.09 -0.15 0.13 -0.16 0.10 0.18 0.11 -0.02 -0.03 0.06 -0.01 -0.02 -0.24 0.05 -0.04 0.07 0.02 -0.03 0.06 0.01 -0.04 0.07 -0.00 0.01 0.08 0.05 -0.06 0.05 0.03 -0.06 0.11 -0.03 0.03 0.03 -0.01 0.03 0.07 0.06 -0.08 0.06 0.05 -0.09 0.05 -0.00 -0.03 -0.05 0.02 -0.06 0.12 -0.07 0.07 0.03 -0.05 0.07 0.08 -0.08 0.08 -0.05 0.01 -0.18 -0.15 0.05 0.01 -0.14 0.02 -0.23 -0.24 0.04 -0.15 0.08 0.05 -0.05 0.05 0.02 -0.07 0.11 -0.05 -0.01 0.14 -0.01 0.01 -0.00 0.01 0.02 0.08 0.08 -0.10 0.06 0.06 -0.11 0.15 -0.09 0.08 0.00 -0.06 0.08 0.03 -0.02 -0.24 -0.14 0.01 -0.32 -0.31 0.04 -0.19 -0.13 0.34 0.15 0.05 0.07 0.10 0.32 -0.20 -0.02 0.04 -0.03 -0.05 0.01 -0.03 -0.03 -0.05 -0.10 -0.03 -0.02 -0.01 -0.04 -0.05 -0.14 -0.02 -0.09 -0.08 -0.01 -0.04 0.08 -0.05 -0.03 -0.13 -0.01 -0.07 -0.11 -0.00 -0.12 0.01 -0.02 -0.09 0.09 -0.04 0.17 -0.11 -0.04 0.11 -0.08 -0.06 -0.05 -0.03 0.03 -0.08 -0.00 0.04 -0.08 0.07 0.06 0.12 -0.11 -0.12 0.06 -0.03 -0.01 0.07 -0.10 -0.15 0.02 -0.06 -0.10 -0.12 -0.14 -0.00 -0.02 0.14 -0.06 0.10 -0.04 -0.03 -0.02 -0.17 -0.02 -0.07 -0.13 -0.02 -0.15 0.02 -0.01 -0.11 0.17 -0.04 -0.04 0.01 0.05 -0.10 0.06 0.06 0.16 -0.14 -0.16 0.07 -0.12 -0.20 -0.02 -0.06 -0.12 0.02 0.06 -0.09 -0.02 0.26 0.10 -0.21 0.06 0.01 -0.07 0.00 -0.03 0.03 -0.01 0.03 0.03 -0.07 0.03 -0.01 -0.00 -0.05 0.03 -0.04 0.03 0.08 -0.16 0.07 -0.01 0.02 -0.13 0.01 -0.13 -0.01 0.05 0.07 0.03 0.09 -0.16 0.02 0.03 -0.05 -0.09 -0.11 0.03 0.01 -0.03 -0.00 0.03 0.01 -0.11 -0.05 0.05 0.10 -0.00 0.03 0.01 -0.04 -0.01 -0.13 0.03 -0.01 0.06 0.04 0.03 -0.20 0.02 0.05 -0.14 0.02 0.12 -0.23 0.15 -0.05 0.08 -0.20 -0.13 0.00 -0.06 -0.00 -0.22 -0.02 0.06 0.15 0.07 0.13 -0.23 0.06 0.03 -0.04 -0.14 -0.01 -0.18 -0.08 0.06 0.19 0.00 -0.03 -0.17 0.03 0.05 -0.29 0.01 0.09 -0.21 0.01 -0.03 -0.06 0.01 0.02 0.06 -0.04 0.10 -0.07 -0.05 -0.05 0.03 -0.08 0.00 0.27 0.04 -0.02 -0.07 0.01 -0.03 -0.01 -0.04 -0.03 -0.03 0.01 0.01 -0.19 0.09 -0.03 -0.05 -0.03 -0.03 -0.01 0.01 -0.03 -0.03 0.01 0.02 -0.25 0.12 0.01 -0.17 0.06 0.04 -0.02 -0.07 0.03 0.02 -0.05 -0.03 -0.01 0.02 -0.03 -0.03 0.01 -0.03 -0.03 0.01 0.03 0.03 -0.04 0.02 0.13 -0.01 0.01 0.17 0.01 -0.00 0.31 0.06 0.03 -0.23 0.13 -0.04 -0.00 -0.07 -0.03 0.05 -0.07 -0.04 -0.01 0.02 -0.03 -0.04 0.01 0.05 -0.35 0.19 0.01 -0.21 0.08 -0.03 0.00 0.02 -0.03 -0.04 0.01 0.04 -0.05 -0.07 0.01 0.19 0.02 -0.02 0.44 0.11 0.01 -0.08 -0.07 -0.01 -0.04 -0.01 0.27 -0.24 0.11 -0.15 0.08 -0.04 0.00 -0.13 -0.01 -0.02 0.05 0.03 -0.09 0.06 -0.04 -0.03 0.11 0.05 0.06 -0.01 0.04 -0.08 0.04 -0.12 -0.02 -0.01 0.02 -0.03 0.25 0.08 0.07 -0.05 -0.03 0.00 -0.01 -0.11 0.05 -0.05 0.04 -0.01 0.02 0.05 -0.02 -0.04 -0.01 -0.03 0.24 0.05 -0.02 0.06 0.00 -0.02 0.10 0.06 -0.01 -0.06 0.02 -0.02 0.04 0.03 -0.00 -0.09 -0.01 0.11 -0.04 0.11 -0.13 0.06 -0.18 -0.10 0.03 -0.03 -0.02 -0.10 0.01 -0.03 0.37 0.11 0.14 -0.10 -0.02 0.01 -0.03 -0.17 -0.02 -0.16 -0.04 -0.03 0.34 0.07 -0.03 0.18 0.08 -0.03 0.09 0.04 0.00 -0.17 -0.04 0.02 0.04 -0.09 -0.01 -0.11 -0.05 -0.03 0.03 -0.01 0.04 -0.03 0.04 -0.04 0.11 0.04 0.03 -0.10 0.09 0.02 -0.01 0.03 0.03 -0.13 0.10 0.01 -0.06 0.07 -0.02 0.16 -0.09 0.00 -0.20 0.06 0.07 -0.02 0.09 -0.02 0.11 -0.05 -0.04 0.24 -0.14 -0.01 -0.01 0.01 -0.02 -0.02 -0.00 -0.00 -0.16 0.00 0.07 0.03 0.04 0.03 -0.04 -0.00 -0.02 -0.01 0.00 -0.02 0.01 0.01 -0.03 0.07 0.03 -0.04 0.16 0.06 0.02 -0.15 0.12 -0.02 0.25 -0.14 0.04 -0.04 0.04 -0.02 -0.27 0.06 0.10 0.04 0.13 -0.03 0.16 -0.08 -0.07 0.39 -0.24 -0.04 -0.21 -0.03 0.09 0.12 0.04 -0.02 -0.05 -0.01 -0.04 0.09 0.05 -0.06 0.26 0.10 0.00 -0.01 -0.05 -0.01 0.02 -0.01 0.04 -0.01 0.01 -0.02 0.02 -0.00 -0.00 -0.08 -0.04 0.01 -0.05 0.07 -0.02 0.02 -0.01 0.01 -0.02 0.08 0.06 -0.10 0.09 -0.03 0.10 -0.10 -0.06 0.18 0.10 0.05 -0.18 0.03 0.05 -0.04 0.01 0.00 0.07 -0.09 0.00 0.01 0.00 -0.01 0.01 0.00 -0.06 0.21 0.07 0.06 -0.18 -0.01 -0.00 0.01 0.01 -0.02 0.05 0.01 -0.01 -0.03 -0.02 -0.02 0.02 -0.01 -0.00 -0.07 -0.04 0.09 -0.15 0.16 -0.06 0.17 -0.17 -0.02 0.02 -0.00 -0.11 0.31 0.15 0.08 -0.31 0.01 0.08 -0.08 0.03 -0.01 0.13 -0.16 -0.11 0.38 0.10 0.11 -0.33 -0.06 -0.02 0.08 0.02 -0.02 0.04 -0.00 0.00 -0.12 -0.06 -0.01 -0.00 0.06 0.02 -0.01 0.08 -0.08 0.02 0.05 0.09 -0.00 -0.06 0.01 -0.16 -0.04 0.01 -0.05 -0.08 0.05 0.03 -0.08 0.01 -0.06 -0.11 -0.04 -0.13 0.01 0.03 0.11 -0.06 0.03 -0.09 -0.10 -0.02 -0.04 -0.09 -0.05 -0.10 0.07 -0.02 0.05 0.02 0.01 0.05 0.02 0.02 0.11 0.06 0.04 -0.07 -0.06 -0.03 -0.02 -0.05 -0.00 -0.04 -0.04 -0.01 0.27 0.09 0.02 -0.04 0.01 -0.03 0.23 0.06 -0.01 -0.04 -0.02 -0.07 -0.21 0.03 0.06 0.20 -0.08 0.09 -0.06 -0.07 0.06 -0.13 -0.12 -0.05 -0.03 -0.10 -0.09 -0.17 0.14 -0.04 0.10 0.05 0.07 -0.10 -0.06 -0.06 -0.00 -0.03 -0.02 0.42 0.14 -0.06 0.38 0.09 -0.00 -0.15 -0.06 -0.05 -0.06 -0.02 0.13 -0.21 0.28 -0.20 0.17 -0.11 -0.07 0.06 -0.07 -0.01 0.02 0.02 -0.02 -0.01 -0.00 -0.04 0.01 -0.04 -0.04 0.05 0.02 0.03 -0.05 0.00 -0.04 0.02 -0.10 -0.06 0.10 0.02 -0.06 0.09 0.03 0.04 -0.04 -0.06 -0.00 0.01 -0.12 0.01 0.03 -0.07 0.19 -0.09 -0.03 -0.07 0.12 0.03 -0.07 0.12 0.03 -0.07 0.09 0.02 0.18 -0.07 -0.09 0.11 -0.07 0.04 0.08 0.01 -0.12 -0.01 0.07 -0.05 0.07 -0.06 0.05 -0.08 0.04 -0.15 -0.29 0.24 -0.13 -0.07 0.10 0.03 -0.06 0.10 0.03 0.07 -0.06 -0.06 -0.00 0.03 -0.17 -0.07 0.13 0.03 -0.06 0.13 0.03 0.25 -0.09 -0.14 0.07 0.04 -0.20 -0.09 0.16 -0.04 -0.03 -0.01 -0.08 0.04 0.14 0.04 -0.03 -0.00 -0.10 0.02 -0.08 0.01 0.05 -0.12 -0.10 -0.00 -0.09 0.05 -0.01 -0.14 0.07 -0.02 -0.07 0.11 0.00 0.07 -0.07 0.00 -0.19 0.09 -0.05 -0.06 0.10 0.00 -0.02 0.11 -0.00 0.11 -0.13 0.01 -0.07 -0.02 0.01 -0.06 -0.07 0.04 -0.06 -0.07 -0.06 -0.02 0.07 -0.00 0.04 0.09 -0.03 0.01 0.06 -0.00 0.14 0.00 0.05 -0.07 -0.08 -0.02 0.24 0.04 0.03 0.03 -0.05 0.00 0.15 -0.12 0.00 -0.29 0.14 0.01 0.00 0.03 -0.06 -0.08 0.11 0.02 -0.01 0.13 -0.01 0.26 -0.25 0.01 -0.09 -0.04 -0.08 -0.03 0.06 0.02 0.08 0.08 -0.01 0.24 0.04 -0.05 0.44 0.11 0.03 0.01 -0.05 0.03 -0.12 0.04 -0.02 0.05 -0.05 -0.03 -0.03 -0.03 0.20 -0.18 0.03 0.01 0.02 -0.00 0.02 -0.15 -0.02 0.08 -0.11 0.01 0.01 -0.04 -0.05 -0.07 -0.15 0.02 0.05 0.06 0.03 -0.01 0.09 -0.02 -0.01 0.11 -0.02 -0.11 -0.01 0.05 -0.06 0.13 0.02 0.02 -0.08 -0.01 -0.03 -0.05 -0.03 -0.02 0.23 0.02 -0.04 0.26 0.03 -0.03 0.23 0.03 -0.02 -0.06 -0.01 -0.01 -0.01 -0.02 -0.00 -0.05 0.01 0.01 -0.01 0.01 -0.12 -0.21 -0.00 0.11 0.14 0.04 0.29 -0.25 0.06 -0.00 0.04 -0.03 -0.01 0.08 -0.03 -0.19 0.02 0.06 -0.09 0.27 0.01 -0.02 0.26 0.03 -0.06 0.32 0.04 -0.03 -0.09 -0.01 0.00 -0.07 0.02 0.03 0.01 0.02 0.20 0.03 0.05 -0.01 0.04 0.04 0.00 -0.02 -0.11 -0.21 0.03 -0.00 0.01 -0.11 -0.03 -0.06 0.04 0.02 -0.12 0.02 0.00 0.01 0.03 -0.03 -0.13 0.02 0.06 -0.14 0.05 0.01 0.08 0.03 -0.02 0.09 0.02 -0.07 -0.14 -0.00 0.09 -0.17 0.03 0.05 -0.04 -0.09 -0.06 0.01 -0.23 -0.08 0.10 0.03 -0.02 0.11 -0.00 -0.07 0.15 0.02 -0.04 -0.01 -0.12 -0.01 0.01 -0.18 -0.06 -0.04 0.11 0.09 -0.02 0.08 0.06 -0.17 -0.01 0.04 -0.11 0.10 0.00 -0.36 0.16 -0.05 0.11 0.03 -0.04 0.12 0.04 -0.04 -0.12 -0.04 0.11 -0.17 0.04 0.05 0.07 0.04 -0.04 0.08 -0.03 -0.06 -0.03 -0.13 -0.00 -0.07 0.31 0.17 -0.02 0.22 0.12 0.15 0.02 -0.10 0.04 -0.05 0.01 -0.10 -0.14 0.10 -0.06 0.05 -0.15 -0.01 0.11 0.00 -0.05 -0.07 -0.06 -0.05 -0.01 -0.10 0.00 -0.12 0.03 -0.16 0.00 -0.09 -0.06 -0.05 0.02 0.07 -0.04 0.09 0.03 -0.07 0.05 -0.18 0.03 -0.02 -0.13 -0.07 0.08 -0.03 0.04 -0.02 0.01 0.20 0.06 0.06 0.06 0.15 0.04 0.02 0.11 0.09 0.06 0.13 0.02 0.13 -0.00 0.01 0.17 0.04 0.04 -0.08 -0.10 0.02 -0.07 -0.09 -0.23 0.01 -0.16 0.00 -0.05 0.08 -0.06 0.03 -0.15 0.12 -0.04 0.07 0.04 -0.09 0.05 -0.23 0.08 -0.04 -0.13 -0.12 0.18 0.04 0.11 0.16 -0.00 0.02 0.14 0.05 0.16 -0.01 0.07 -0.25 -0.19 0.02 -0.21 -0.15 0.03 -0.03 0.15 0.03 -0.01 0.00 0.00 -0.03 0.04 -0.12 0.07 0.01 -0.00 0.07 -0.00 -0.00 -0.13 0.14 -0.03 -0.11 0.12 -0.00 -0.04 0.01 0.02 -0.10 0.11 -0.03 -0.17 0.08 -0.08 -0.02 -0.04 0.09 0.01 -0.05 -0.01 0.10 -0.10 -0.03 0.03 -0.09 -0.02 0.03 0.01 0.00 0.10 0.03 -0.06 0.03 -0.17 0.08 0.03 -0.18 0.02 0.03 -0.20 0.00 0.11 -0.00 0.01 0.10 0.02 0.02 -0.02 -0.06 0.02 -0.04 -0.07 0.05 -0.11 0.15 -0.06 -0.24 0.10 -0.14 0.16 0.03 -0.15 -0.04 -0.01 0.17 0.02 0.01 -0.00 0.27 -0.24 -0.05 0.15 -0.21 -0.14 0.05 -0.22 0.15 0.04 -0.22 0.02 0.15 0.00 0.03 -0.11 -0.10 0.02 -0.14 -0.11 0.01 -0.02 -0.02 -0.11 -0.07 0.12 0.28 0.19 -0.22 -0.04 0.14 -0.06 0.07 0.05 -0.02 0.01 -0.07 -0.02 0.03 0.01 -0.03 0.02 -0.13 -0.04 -0.02 -0.03 -0.05 0.04 -0.05 -0.01 0.02 -0.08 -0.03 0.00 -0.09 -0.03 -0.03 0.02 -0.07 0.02 -0.04 -0.01 -0.02 0.13 -0.12 -0.12 0.06 -0.09 -0.00 0.06 0.02 -0.02 0.04 0.02 -0.02 0.10 0.03 -0.13 0.01 0.15 -0.06 0.06 -0.08 0.02 -0.10 0.22 0.12 -0.08 0.15 -0.02 -0.03 -0.05 0.04 -0.06 0.00 0.09 0.08 -0.01 0.04 -0.12 -0.04 -0.01 -0.13 -0.04 -0.05 0.08 -0.11 0.01 -0.04 0.03 0.00 0.11 0.04 -0.03 0.07 0.03 -0.30 0.02 0.26 0.04 -0.16 0.29 0.25 -0.15 0.18 0.03 0.05 0.01 0.03 -0.05 0.09 -0.01 -0.08 -0.12 0.13 -0.18 0.02 0.06 0.13 -0.09 -0.04 0.05 0.00 -0.06 -0.07 0.02 -0.05 0.20 0.05 -0.00 -0.02 0.04 -0.08 0.01 0.01 -0.03 0.16 0.05 -0.02 0.16 0.04 -0.01 -0.03 0.05 -0.06 0.05 -0.04 -0.06 -0.07 -0.11 -0.09 0.06 -0.09 0.02 -0.11 -0.00 0.02 -0.09 -0.01 0.05 -0.20 -0.03 -0.10 0.09 0.04 0.00 0.12 -0.11 0.01 -0.05 0.03 0.10 -0.06 -0.04 0.01 -0.04 0.06 -0.07 0.03 0.01 0.36 -0.26 0.11 -0.03 0.24 0.07 -0.01 0.23 0.06 0.02 -0.08 0.08 -0.07 0.10 -0.12 0.02 -0.17 -0.02 0.01 -0.13 -0.01 -0.18 0.13 0.10 0.03 -0.15 0.09 0.20 -0.18 -0.04 -0.00 -0.03 0.07 0.02 -0.01 0.03 -0.03 -0.05 -0.01 0.06 -0.06 -0.00 0.01 0.02 -0.04 -0.01 0.04 0.02 -0.03 0.07 -0.05 0.01 -0.10 0.13 -0.01 0.20 -0.10 -0.05 0.15 -0.10 -0.09 -0.10 0.07 0.10 -0.07 0.08 0.04 -0.03 0.05 0.02 -0.11 0.08 -0.02 -0.02 -0.02 -0.03 0.01 -0.03 -0.10 0.03 -0.09 0.09 0.06 -0.08 -0.01 0.10 -0.12 -0.04 0.00 -0.00 0.00 0.02 -0.04 -0.01 -0.01 0.01 0.02 0.01 -0.01 -0.03 0.30 -0.18 -0.06 0.24 -0.17 0.15 -0.13 0.02 -0.19 -0.14 0.13 0.21 -0.08 0.14 0.08 -0.14 0.12 0.06 -0.31 0.19 -0.21 0.05 -0.15 0.20 0.11 -0.14 -0.05 0.00 0.01 -0.01 -0.02 0.03 0.05 0.00 -0.00 0.13 0.02 0.02 -0.05 0.02 -0.08 0.10 0.27 -0.09 0.14 -0.09 0.12 -0.06 0.03 0.20 -0.13 -0.02 -0.01 -0.10 -0.03 0.04 -0.11 0.00 0.03 -0.08 0.02 -0.09 -0.12 -0.02 -0.12 -0.08 0.04 0.06 -0.04 -0.00 -0.00 -0.04 -0.15 -0.10 -0.06 -0.12 -0.12 0.13 -0.02 0.06 0.12 -0.06 0.08 -0.05 -0.06 0.01 -0.02 0.03 -0.03 0.04 -0.03 -0.02 0.11 0.13 0.05 -0.01 -0.01 0.19 0.05 0.00 -0.04 -0.06 -0.11 0.01 -0.03 0.11 -0.09 -0.21 -0.03 -0.20 0.11 -0.03 0.12 -0.07 0.10 0.06 0.02 -0.01 0.03 0.01 -0.21 -0.07 -0.05 -0.16 -0.11 -0.10 -0.10 -0.04 -0.05 0.06 -0.01 0.15 0.27 0.07 0.04 0.00 -0.15 -0.15 -0.25 -0.09 0.04 -0.01 -0.04 0.20 0.01 0.03 0.06 0.05 0.04 -0.05 -0.06 0.22 -0.03 0.07 -0.09 -0.05 0.08 0.04 -0.06 -0.02 0.14 -0.02 -0.03 -0.11 0.02 0.07 0.04 -0.07 0.00 -0.04 0.06 -0.11 -0.10 -0.06 -0.15 -0.13 0.07 -0.08 0.01 0.00 -0.01 -0.09 -0.10 -0.00 0.10 -0.12 -0.01 0.00 0.04 0.01 0.04 -0.08 0.03 0.03 -0.02 0.17 0.10 -0.14 0.03 -0.01 0.02 0.04 -0.06 -0.12 -0.03 -0.04 -0.04 0.02 -0.09 0.08 0.12 0.07 -0.16 -0.01 -0.11 0.10 -0.15 0.27 0.16 -0.20 -0.17 -0.10 -0.31 -0.20 0.15 -0.16 0.04 0.00 0.01 -0.17 0.11 -0.06 0.06 -0.16 -0.03 0.07 -0.12 0.09 -0.01 -0.11 -0.08 0.01 0.02 0.01 -0.06 -0.06 -0.02 -0.01 -0.05 -0.00 -0.02 -0.05 -0.06 -0.10 -0.10 -0.03 -0.01 -0.02 0.14 0.10 0.05 0.04 0.03 0.01 -0.03 0.03 0.06 0.00 -0.03 0.04 0.07 0.04 0.00 0.05 0.02 0.05 0.07 -0.03 0.04 -0.16 -0.05 0.05 0.03 0.09 0.01 0.05 0.04 0.03 -0.13 -0.07 0.07 -0.13 -0.04 0.06 -0.08 -0.03 -0.00 0.10 0.04 -0.02 0.07 0.03 0.02 0.16 0.05 -0.00 0.00 0.04 0.04 -0.01 -0.02 0.02 -0.12 -0.03 0.02 0.08 0.01 0.02 0.12 0.00 -0.38 0.22 -0.09 0.04 0.14 -0.01 0.03 -0.33 -0.11 0.06 -0.00 0.11 0.01 0.06 0.01 0.13 -0.23 -0.03 -0.01 0.19 0.06 -0.02 0.37 0.13 0.04 -0.02 -0.05 0.01 -0.29 -0.11 0.03 0.01 0.01 0.01 -0.00 0.01 0.01 0.00 0.05 0.02 0.03 -0.02 0.01 -0.06 -0.05 -0.02 -0.03 -0.00 0.00 0.01 -0.01 -0.02 -0.01 0.02 -0.01 -0.03 -0.01 0.01 -0.02 0.00 -0.05 0.21 0.06 0.01 -0.18 -0.03 -0.02 -0.00 -0.03 0.00 -0.01 -0.01 -0.01 0.06 0.02 -0.03 0.06 0.01 0.01 -0.19 -0.04 -0.03 0.18 0.03 0.01 -0.03 -0.02 -0.01 -0.07 -0.02 0.00 -0.00 -0.03 -0.01 0.00 0.01 -0.00 0.06 0.02 0.00 -0.03 0.00 0.00 -0.04 0.01 0.11 -0.05 0.01 -0.10 0.45 0.12 0.05 -0.38 -0.07 -0.03 0.03 -0.05 0.00 -0.01 0.01 0.02 -0.39 -0.10 -0.06 0.41 0.08 0.00 -0.17 -0.06 -0.01 0.01 0.03 0.01 0.14 0.05 -0.07 0.01 0.01 0.24 0.04 -0.03 0.09 0.08 -0.08 -0.07 0.05 -0.06 -0.18 0.06 0.05 0.07 -0.12 -0.04 0.09 -0.01 -0.09 0.07 -0.05 0.03 -0.05 -0.04 -0.08 0.09 0.03 -0.04 0.01 0.12 0.05 0.06 0.10 0.07 -0.08 0.02 -0.02 -0.01 -0.02 0.08 -0.03 0.00 -0.01 -0.05 -0.09 0.03 0.02 0.00 -0.02 0.06 0.02 0.01 0.03 -0.18 -0.06 -0.11 0.03 0.12 -0.02 -0.09 0.06 -0.20 -0.11 0.03 -0.20 -0.06 0.04 -0.12 -0.02 -0.17 0.15 0.12 -0.03 -0.14 0.01 -0.10 -0.05 0.28 0.11 0.05 0.25 0.11 -0.16 0.08 -0.03 -0.01 -0.02 0.19 0.01 0.11 0.01 0.09 0.16 0.01 -0.12 0.20 0.16 -0.20 -0.12 -0.04 -0.17 -0.05 0.06 0.07 -0.00 0.01 0.06 0.01 -0.01 -0.02 -0.03 -0.06 0.10 -0.01 -0.12 -0.08 0.00 0.03 -0.04 0.15 -0.08 -0.05 0.15 -0.14 -0.07 0.08 0.06 0.08 -0.09 0.08 0.00 -0.07 0.12 -0.07 -0.08 0.04 -0.04 -0.07 0.02 0.05 0.09 -0.01 0.04 0.07 0.00 0.03 -0.01 -0.08 0.02 -0.03 -0.01 -0.07 -0.03 -0.01 -0.03 -0.02 -0.03 -0.04 0.15 0.00 -0.01 0.01 0.07 -0.02 -0.06 0.02 -0.05 -0.05 0.03 -0.09 -0.03 0.06 0.13 -0.34 0.29 0.05 -0.33 0.33 0.14 -0.07 -0.11 -0.08 -0.24 0.02 0.02 -0.22 0.01 0.04 0.07 0.02 0.06 -0.02 0.00 -0.11 -0.19 -0.08 0.00 -0.17 -0.07 -0.03 0.06 0.09 -0.06 -0.04 -0.03 -0.08 -0.00 0.07 -0.10 -0.02 -0.00 0.04 -0.02 -0.02 0.03 0.03 -0.09 0.02 -0.04 -0.02 -0.03 -0.11 0.00 0.01 0.05 -0.00 -0.05 -0.02 -0.02 0.07 0.06 0.02 -0.02 0.01 0.04 -0.07 -0.05 -0.01 0.09 -0.00 0.00 0.10 -0.02 0.01 -0.03 -0.00 0.02 -0.10 -0.01 -0.04 -0.00 -0.02 -0.05 0.00 0.09 0.04 0.08 -0.00 -0.02 0.09 0.01 0.01 0.02 0.08 0.01 0.06 -0.16 -0.03 -0.05 0.26 0.16 -0.05 0.17 0.08 -0.05 -0.10 0.01 -0.04 -0.03 0.05 -0.05 -0.08 0.03 0.10 -0.07 0.01 0.09 -0.08 -0.01 0.11 -0.10 -0.00 0.03 -0.03 0.02 -0.09 -0.01 -0.07 0.12 -0.09 -0.02 0.14 -0.05 -0.02 0.14 -0.54 -0.19 -0.06 0.23 0.04 -0.01 -0.40 -0.10 0.14 0.03 0.00 0.03 -0.02 -0.01 -0.02 -0.06 -0.05 -0.07 0.03 -0.02 -0.02 -0.01 -0.01 0.00 -0.08 0.03 0.08 -0.05 0.06 -0.09 -0.06 -0.03 0.06 0.03 -0.06 0.09 0.10 0.03 -0.13 -0.01 -0.02 -0.14 0.02 -0.03 0.08 0.02 0.04 0.14 0.05 0.07 -0.00 -0.04 -0.05 -0.01 -0.01 -0.01 -0.12 -0.00 0.02 -0.13 -0.01 -0.01 -0.04 -0.08 -0.01 0.01 -0.10 -0.02 -0.04 0.19 0.08 -0.05 0.13 0.07 -0.01 -0.11 -0.02 0.06 0.14 -0.13 0.08 0.23 -0.07 -0.27 0.20 -0.07 -0.12 0.06 -0.01 -0.17 0.08 -0.02 -0.00 0.05 0.05 0.14 0.09 0.06 -0.16 0.08 0.02 -0.20 0.05 0.03 0.04 -0.31 -0.09 -0.06 0.19 0.08 0.04 -0.38 -0.11 -0.01 0.00 0.00 -0.02 -0.02 0.01 0.01 0.05 0.07 -0.02 -0.04 0.10 0.06 0.10 0.00 -0.02 0.10 -0.09 -0.01 0.19 -0.11 0.02 -0.12 0.00 -0.02 -0.09 0.04 0.05 -0.04 0.01 0.01 -0.00 0.03 0.01 -0.01 0.03 -0.04 0.03 -0.07 0.01 -0.00 -0.01 -0.01 -0.05 0.12 -0.03 -0.16 -0.04 -0.00 0.04 -0.00 0.01 0.05 0.00 0.02 -0.10 -0.04 -0.07 -0.03 -0.07 0.01 0.08 -0.01 -0.02 0.11 0.00 0.09 -0.07 -0.11 0.03 -0.32 0.22 0.08 -0.31 0.20 -0.20 -0.08 0.01 -0.04 0.16 0.09 0.02 0.15 0.09 -0.04 -0.03 -0.02 0.03 -0.12 0.13 -0.05 0.23 0.03 0.01 0.25 0.03 -0.05 0.02 -0.07 -0.03 0.19 0.14 0.13 -0.28 -0.18 -0.00 0.01 -0.01 0.00 0.00 -0.01 -0.03 -0.03 -0.04 0.05 -0.01 -0.03 -0.02 -0.02 0.01 -0.01 -0.03 0.12 -0.11 0.08 -0.02 0.02 -0.13 -0.09 0.06 0.01 0.13 -0.13 0.05 -0.01 0.02 -0.00 -0.08 -0.01 -0.00 -0.08 0.07 0.14 -0.02 -0.00 -0.11 0.05 -0.00 0.00 -0.06 0.03 0.03 -0.00 0.02 0.06 0.03 -0.03 0.05 0.02 0.02 -0.14 0.01 0.04 0.01 0.02 -0.00 -0.01 0.02 0.01 -0.01 0.00 -0.03 -0.00 0.03 0.10 0.01 0.17 -0.16 0.03 -0.02 0.42 -0.21 0.10 0.05 0.19 -0.07 -0.08 0.17 -0.07 0.12 0.25 -0.13 0.05 -0.31 0.04 0.04 0.30 0.11 -0.12 0.29 0.11 0.03 0.01 0.03 0.01 -0.01 -0.05 -0.04 0.02 0.03 0.00 -0.00 -0.00 -0.00 -0.01 0.00 0.00 0.03 0.04 -0.01 0.01 0.01 0.02 0.05 0.01 0.02 -0.15 0.08 0.01 0.04 -0.04 -0.02 0.15 0.00 0.00 -0.09 0.03 0.00 0.10 -0.08 -0.01 0.05 -0.03 0.00 0.05 -0.03 -0.04 0.12 -0.10 0.03 -0.14 0.10 -0.00 -0.01 0.05 -0.01 -0.09 -0.02 0.01 -0.07 -0.00 0.01 -0.07 0.00 -0.02 0.13 0.05 -0.03 -0.02 -0.03 0.01 0.01 -0.01 -0.01 0.04 0.00 0.03 -0.03 -0.04 -0.02 -0.03 -0.03 -0.00 0.19 -0.15 0.09 -0.13 0.02 0.04 -0.16 -0.09 0.00 -0.17 -0.09 -0.10 0.34 -0.25 0.05 -0.27 0.23 0.08 -0.36 -0.05 0.03 -0.37 -0.05 -0.03 0.02 -0.02 -0.02 0.09 0.07 0.04 -0.11 -0.07 0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.01 0.01 -0.09 0.07 -0.03 0.01 0.02 0.05 0.01 0.00 -0.02 0.01 -0.03 -0.00 0.00 -0.00 0.01 0.01 0.01 -0.03 0.02 -0.02 0.02 0.00 -0.00 0.01 -0.01 -0.01 0.02 0.01 -0.02 0.03 -0.01 0.04 -0.01 -0.05 0.02 -0.00 0.01 -0.06 -0.01 -0.00 -0.00 -0.01 -0.01 -0.00 -0.01 -0.01 0.00 -0.01 0.01 -0.00 -0.02 0.01 -0.02 0.02 0.01 0.03 -0.01 0.01 -0.03 -0.02 -0.01 0.02 -0.06 0.04 0.03 0.01 0.76 -0.53 0.23 -0.01 -0.00 0.02 -0.01 -0.02 0.02 -0.00 -0.03 0.05 -0.02 0.10 -0.05 -0.01 -0.00 -0.02 0.00 -0.00 -0.01 0.02 0.06 -0.01 0.00 0.09 0.01 -0.02 -0.06 -0.05 -0.01 -0.00 0.00 -0.01 -0.00 -0.00 -0.09 -0.07 0.16 0.16 0.16 -0.07 -0.13 0.19 -0.14 -0.04 0.02 0.08 0.02 0.02 0.10 -0.01 0.01 -0.03 -0.09 0.08 0.04 0.02 -0.07 -0.02 -0.04 -0.00 -0.05 0.08 0.02 -0.06 -0.04 -0.12 -0.04 -0.03 -0.02 -0.09 0.17 0.11 -0.02 0.11 -0.13 -0.15 -0.04 -0.02 0.06 0.08 0.00 0.04 0.02 -0.00 0.03 0.08 -0.11 0.10 -0.01 -0.02 -0.14 -0.08 0.04 0.14 -0.06 -0.17 0.04 -0.04 0.21 0.01 -0.06 -0.04 -0.11 0.24 0.23 -0.01 0.00 0.02 -0.07 0.06 0.04 -0.07 0.05 -0.12 -0.08 -0.06 0.13 -0.12 -0.02 0.00 0.07 0.04 0.01 0.06 -0.01 -0.00 0.19 -0.14 0.29 0.08 0.14 -0.31 0.07 -0.02 0.00 -0.03 -0.01 0.00 -0.00 -0.02 -0.01 0.05 0.04 0.03 0.00 -0.04 0.05 -0.07 -0.03 -0.04 0.01 -0.04 -0.03 0.05 -0.02 -0.03 0.10 0.02 -0.04 -0.01 -0.06 0.04 0.02 0.28 0.00 0.22 -0.25 -0.05 0.17 0.01 0.02 -0.02 0.02 -0.03 0.02 0.05 0.03 0.00 0.04 -0.02 -0.04 0.29 0.08 -0.17 -0.25 0.00 -0.21 0.03 0.03 -0.11 0.04 -0.03 0.05 0.01 0.00 -0.05 -0.03 0.01 0.04 -0.02 -0.04 0.01 0.04 0.04 -0.04 -0.12 0.12 -0.08 -0.01 0.12 -0.00 0.21 -0.03 0.25 -0.14 -0.05 0.23 -0.03 0.11 -0.07 0.02 -0.03 -0.05 0.19 0.06 -0.24 -0.16 -0.01 -0.27 0.02 -0.01 0.06 -0.04 0.07 -0.00 0.05 -0.07 0.04 0.06 0.01 -0.00 -0.01 0.00 -0.00 -0.02 -0.05 -0.07 -0.04 -0.02 0.06 -0.02 -0.04 -0.03 0.14 0.14 0.07 0.18 0.04 0.02 0.09 0.00 0.02 -0.15 0.11 0.27 0.24 -0.08 -0.24 -0.02 0.01 -0.04 -0.10 -0.03 0.11 -0.13 0.01 -0.05 -0.13 -0.11 -0.05 -0.03 -0.04 -0.05 0.03 0.04 0.00 -0.02 0.02 -0.09 -0.11 -0.02 0.03 -0.12 -0.01 -0.02 0.05 0.03 0.04 0.00 0.03 0.01 0.02 -0.03 -0.01 -0.03 0.03 0.03 -0.15 0.00 0.33 0.31 -0.05 -0.19 0.13 -0.12 0.11 -0.14 0.00 0.03 -0.18 -0.03 0.07 0.15 -0.03 -0.15 -0.16 -0.03 0.24 0.01 0.03 -0.07 -0.04 -0.00 -0.01 0.06 -0.01 0.02 0.03 -0.08 -0.09 -0.02 0.06 0.05 0.03 0.01 -0.00 0.05 0.00 0.01 0.01 0.04 0.08 0.15 0.03 -0.17 0.08 0.02 0.22 0.09 -0.03 0.07 -0.00 -0.07 -0.06 0.06 0.01 0.01 0.02 0.11 0.07 -0.07 -0.09 -0.02 -0.00 -0.00 -0.05 -0.06 -0.02 0.05 0.04 0.01 0.12 -0.16 -0.02 -0.05 0.08 0.08 0.02 -0.14 -0.04 -0.02 -0.00 0.02 -0.06 -0.07 -0.01 0.03 -0.07 -0.02 -0.01 -0.21 -0.02 -0.20 -0.10 -0.11 0.03 0.03 0.06 -0.02 0.08 -0.04 -0.03 -0.06 0.23 -0.08 -0.01 0.04 -0.04 -0.19 0.25 -0.29 -0.06 -0.01 -0.02 -0.12 -0.03 0.01 0.20 0.06 0.01 -0.17 0.07 -0.23 0.03 0.04 -0.03 -0.03 0.02 0.01 -0.27 0.00 -0.15 0.03 0.10 0.25 -0.06 -0.09 -0.11 -0.06 -0.01 -0.00 0.06 0.00 0.00 -0.08 -0.15 -0.08 0.05 0.09 0.05 0.05 -0.07 0.22 -0.16 0.06 0.06 0.04 0.11 0.18 -0.12 -0.02 -0.00 -0.13 -0.02 0.05 0.13 0.05 -0.01 0.05 -0.02 0.11 0.03 0.02 -0.09 -0.08 -0.12 -0.19 0.19 -0.01 -0.01 0.00 0.03 -0.16 -0.10 0.03 -0.07 0.06 -0.01 0.08 0.03 0.03 -0.10 0.14 0.02 0.00 -0.12 0.04 -0.17 -0.14 -0.06 0.07 0.12 0.03 -0.03 0.02 -0.02 0.06 0.05 0.05 0.18 -0.03 -0.01 -0.12 0.20 0.19 0.15 0.16 0.03 0.06 0.15 0.04 -0.02 -0.14 -0.10 -0.18 0.16 0.10 0.18 -0.03 0.01 0.04 -0.05 0.02 -0.05 -0.23 -0.02 -0.12 0.13 -0.01 0.08 -0.17 -0.02 -0.03 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.02 0.01 -0.01 0.01 -0.02 0.01 -0.00 -0.01 -0.00 0.05 -0.05 0.02 -0.07 0.02 -0.04 0.26 0.06 0.01 -0.06 0.01 0.02 0.01 -0.02 0.01 -0.14 0.00 0.03 -0.14 -0.02 -0.02 0.02 -0.02 0.00 -0.05 0.05 0.03 -0.02 0.02 -0.00 -0.01 0.01 -0.04 0.14 0.04 -0.01 0.15 0.02 0.05 -0.21 -0.05 -0.01 -0.00 0.00 0.01 0.01 0.00 -0.02 -0.01 0.00 0.01 0.01 -0.01 -0.02 0.00 -0.06 -0.00 0.24 -0.18 0.01 -0.01 -0.02 0.06 -0.47 -0.08 0.08 -0.45 -0.09 -0.08 0.21 -0.15 -0.04 0.13 -0.05 -0.08 0.23 0.04 -0.02 0.25 0.04 -0.01 0.00 0.00 -0.01 -0.01 0.02 0.02 0.02 0.00 -0.01 -0.00 -0.00 0.00 -0.01 0.00 -0.10 0.08 0.01 -0.06 0.11 -0.08 0.06 -0.17 -0.10 -0.01 -0.03 0.05 -0.00 0.05 -0.03 -0.02 -0.04 -0.01 -0.02 0.04 0.02 0.01 -0.03 0.02 0.00 0.01 0.03 -0.01 0.03 -0.03 0.01 -0.04 0.02 -0.00 0.01 -0.02 0.40 -0.25 0.08 -0.01 -0.15 -0.03 0.01 -0.02 0.02 -0.01 -0.01 -0.04 0.03 0.03 0.01 -0.16 0.09 0.02 -0.04 0.28 0.08 -0.08 -0.15 -0.01 0.02 0.15 0.01 -0.01 0.16 -0.04 0.00 -0.01 -0.01 0.32 -0.15 0.03 0.03 0.04 0.02 0.01 0.07 -0.00 0.03 0.05 -0.05 -0.02 0.11 -0.08 -0.01 -0.04 0.00 -0.04 -0.04 -0.02 -0.18 0.22 0.06 -0.06 -0.27 0.12 0.07 0.30 0.10 0.04 0.00 0.00 0.03 0.00 0.00 -0.05 -0.01 0.03 -0.03 0.06 0.07 -0.04 -0.02 -0.01 -0.02 0.11 -0.14 -0.04 -0.11 0.13 0.12 -0.01 -0.00 0.03 -0.12 -0.09 -0.12 0.09 0.04 -0.01 0.03 -0.15 0.02 -0.03 0.17 -0.03 0.04 -0.10 0.04 -0.04 0.04 0.14 -0.03 -0.01 -0.02 0.02 -0.10 0.01 0.02 -0.16 0.05 -0.04 0.17 -0.16 -0.00 -0.00 -0.02 0.04 -0.07 -0.14 0.02 -0.03 0.12 0.00 0.02 -0.03 -0.03 0.11 0.07 -0.42 0.12 -0.19 0.14 -0.06 0.13 0.11 0.16 -0.16 0.08 -0.06 -0.11 0.05 0.12 -0.14 -0.13 0.08 0.07 -0.21 0.08 0.15 0.07 -0.06 0.22 0.04 0.09 -0.14 -0.01 0.01 0.12 -0.02 -0.03 -0.05 -0.03 0.10 -0.01 -0.01 0.00 -0.01 0.01 0.00 -0.02 0.04 -0.01 -0.04 0.01 -0.04 0.01 0.07 0.01 -0.01 0.15 -0.11 0.03 -0.12 0.04 -0.03 -0.08 -0.02 0.03 -0.04 0.06 0.01 0.00 -0.03 -0.02 -0.01 0.06 0.01 0.02 -0.05 0.01 0.07 0.01 -0.02 -0.08 0.05 0.12 -0.08 0.02 -0.02 0.11 0.08 -0.02 -0.06 0.06 0.01 -0.03 -0.06 0.05 0.08 0.01 -0.03 -0.02 0.01 0.04 -0.13 -0.06 -0.07 0.06 0.03 0.02 -0.01 -0.03 0.02 -0.13 0.12 -0.01 0.37 -0.27 0.06 -0.03 -0.01 -0.01 0.24 0.10 0.04 0.24 0.04 0.02 0.23 -0.12 -0.06 0.15 -0.14 -0.11 0.04 0.04 -0.05 0.06 -0.01 0.08 -0.36 -0.15 -0.01 -0.28 -0.04 0.08 -0.22 -0.10 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.02 -0.02 0.02 0.04 -0.02 -0.00 0.00 -0.04 -0.01 -0.01 0.09 -0.06 -0.00 -0.01 0.00 0.01 -0.04 -0.01 0.01 -0.04 0.03 -0.00 -0.02 0.02 -0.01 -0.00 0.01 0.01 0.00 0.01 0.01 -0.02 0.02 0.00 -0.07 0.04 -0.09 0.07 -0.01 0.02 -0.08 -0.04 -0.01 -0.03 0.00 0.02 -0.03 -0.00 -0.01 0.04 0.01 0.02 -0.00 -0.00 -0.00 0.09 0.05 0.02 -0.05 -0.02 -0.01 0.01 0.00 -0.02 0.12 -0.09 -0.06 0.32 -0.24 -0.08 0.05 -0.04 -0.03 0.15 0.04 -0.00 0.15 0.04 -0.06 0.38 -0.27 -0.08 0.36 -0.28 -0.03 0.06 0.02 0.01 0.05 0.01 -0.05 0.31 0.13 -0.04 0.27 0.07 -0.05 0.20 0.06 0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 -0.01 -0.04 -0.00 -0.01 0.02 0.01 0.02 0.01 -0.03 -0.03 0.04 -0.05 0.15 -0.04 0.04 0.01 0.00 -0.03 -0.02 -0.00 0.00 -0.02 0.07 0.01 0.01 -0.07 0.00 -0.02 0.07 -0.01 -0.12 -0.01 0.07 0.00 0.01 0.03 -0.05 -0.01 -0.01 0.05 0.05 0.02 0.02 -0.08 0.01 -0.01 0.07 -0.07 -0.01 -0.00 -0.01 0.01 0.02 0.04 -0.07 -0.02 -0.05 0.04 0.01 0.01 0.01 -0.03 -0.04 0.37 -0.25 -0.09 0.07 -0.07 0.03 -0.04 0.03 -0.03 -0.02 -0.05 -0.05 -0.01 0.04 -0.15 0.34 -0.31 -0.01 0.42 -0.24 0.10 0.01 -0.03 0.09 0.02 0.04 0.08 -0.24 -0.10 0.00 -0.25 -0.07 0.04 -0.15 -0.08 -0.01 -0.00 -0.00 0.04 0.00 0.00 -0.00 0.04 0.04 -0.08 -0.06 0.09 -0.11 0.01 -0.08 0.05 -0.05 -0.00 0.00 0.08 -0.12 -0.02 -0.00 -0.00 0.04 -0.01 -0.00 0.03 -0.06 -0.02 -0.01 -0.01 0.06 -0.01 0.01 -0.06 0.04 -0.00 0.11 -0.07 -0.01 0.01 0.02 -0.06 0.08 -0.02 0.05 -0.13 -0.03 -0.01 0.07 -0.02 0.02 -0.06 0.05 0.00 0.00 0.06 0.07 -0.08 -0.19 -0.01 -0.09 0.26 0.06 0.03 -0.06 -0.06 0.19 -0.07 0.22 -0.24 0.10 -0.02 0.02 -0.09 -0.22 0.05 0.04 -0.04 0.03 0.03 -0.02 -0.05 0.01 0.32 -0.14 -0.11 0.21 -0.18 -0.09 -0.05 0.02 -0.08 -0.03 -0.04 -0.09 -0.16 -0.03 0.30 -0.13 -0.23 -0.07 -0.21 0.13 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.02 0.02 -0.03 -0.04 -0.01 0.01 -0.01 0.05 0.01 -0.00 -0.01 0.01 -0.01 0.02 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.01 0.00 -0.00 -0.01 0.00 0.01 0.01 0.00 0.07 -0.08 0.01 -0.03 0.15 0.05 0.00 -0.01 -0.00 -0.00 0.01 0.00 -0.00 -0.00 -0.00 0.02 -0.08 -0.03 -0.01 -0.03 -0.02 0.01 -0.05 -0.02 0.01 -0.09 -0.03 -0.01 0.05 -0.03 0.01 -0.04 0.03 0.01 -0.05 0.03 -0.01 0.07 0.02 0.01 -0.08 -0.02 -0.02 0.04 -0.03 0.01 0.03 0.01 -0.01 0.08 0.02 0.02 -0.09 -0.02 -0.06 0.28 0.12 -0.12 0.74 0.26 -0.05 0.38 0.14 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 0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.06 0.01 0.01 -0.07 -0.01 0.00 0.00 0.00 0.00 0.00 -0.00 0.01 -0.01 0.00 -0.00 0.02 0.01 -0.01 0.07 0.01 0.01 -0.09 -0.02 -0.00 0.01 0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.01 -0.00 -0.01 0.01 -0.01 0.01 -0.01 0.01 0.00 -0.01 0.00 0.05 -0.40 -0.09 -0.06 0.46 0.11 0.00 -0.00 0.00 0.00 -0.01 0.01 0.07 -0.45 -0.10 -0.09 0.56 0.12 -0.01 0.04 0.02 -0.02 0.09 0.03 -0.01 0.05 0.02 0.00 -0.01 -0.00 0.00 -0.00 0.00 0.00 0.01 0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 -0.03 0.03 0.00 -0.01 -0.01 -0.02 0.13 0.03 -0.00 -0.02 -0.00 0.01 0.02 -0.02 0.02 -0.08 -0.02 0.01 -0.07 -0.01 -0.01 -0.01 -0.01 -0.00 0.03 -0.01 -0.00 -0.00 0.01 -0.00 -0.00 -0.00 0.02 -0.08 -0.02 0.01 -0.07 -0.01 -0.02 0.08 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 -0.01 0.11 -0.09 0.04 -0.13 0.11 -0.01 -0.02 -0.01 -0.05 0.43 0.10 -0.04 0.32 0.08 -0.03 -0.02 0.00 0.02 -0.10 0.12 -0.08 0.57 0.12 -0.07 0.45 0.10 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 0.01 0.02 0.01 -0.01 -0.03 -0.04 -0.01 0.01 -0.02 -0.01 -0.05 0.06 -0.02 0.03 -0.04 -0.01 0.03 0.01 -0.04 0.10 -0.03 0.03 -0.08 0.08 0.01 -0.00 -0.01 0.00 -0.01 -0.00 -0.02 0.03 -0.05 0.05 -0.02 0.02 -0.02 -0.02 0.03 -0.01 -0.00 0.01 0.02 -0.01 -0.02 0.00 -0.01 0.00 -0.00 0.01 0.00 0.01 0.00 -0.01 -0.01 0.00 -0.01 0.03 0.01 -0.00 -0.00 -0.01 0.01 0.08 -0.40 0.38 -0.09 0.48 -0.37 -0.04 -0.10 -0.07 -0.00 0.03 -0.00 -0.00 0.02 0.00 0.04 -0.33 0.21 -0.00 0.25 -0.13 0.02 0.10 0.02 -0.02 0.08 0.03 -0.00 0.00 0.00 0.03 0.02 -0.02 -0.00 -0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.06 -0.10 -0.05 0.03 0.11 0.24 0.04 -0.02 0.07 0.08 -0.09 -0.03 0.03 0.17 0.01 0.02 0.04 0.01 0.12 -0.03 -0.19 0.01 -0.09 -0.01 -0.01 -0.01 0.02 -0.01 0.00 -0.02 0.01 0.06 0.07 -0.20 -0.08 -0.00 0.07 0.04 -0.10 0.02 0.03 -0.03 -0.02 -0.03 0.03 -0.02 -0.02 -0.04 0.01 0.01 0.00 -0.01 -0.01 0.02 0.02 -0.00 0.01 -0.09 -0.02 0.00 0.01 0.01 -0.04 0.03 -0.45 -0.04 0.01 0.17 -0.16 0.11 0.31 0.33 -0.02 -0.01 0.03 -0.01 -0.02 -0.03 0.02 -0.02 0.13 -0.24 0.12 -0.26 -0.08 0.12 0.04 -0.08 0.14 0.01 0.02 -0.05 -0.01 -0.10 0.01 0.06 -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 0.01 0.00 -0.00 0.00 0.01 -0.01 0.01 -0.00 0.01 -0.01 -0.00 0.04 0.01 0.01 -0.03 -0.00 0.01 -0.03 0.02 0.01 -0.09 -0.02 0.01 -0.08 -0.01 -0.01 0.01 -0.01 -0.02 0.02 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 0.07 0.02 -0.02 0.07 0.01 0.01 -0.02 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.10 -0.10 -0.01 0.13 -0.10 0.00 0.00 0.01 -0.07 0.51 0.11 -0.05 0.47 0.12 -0.00 -0.09 0.07 0.00 -0.08 0.07 0.07 -0.45 -0.09 0.05 -0.39 -0.09 0.01 -0.03 -0.01 -0.00 0.00 0.00 -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 0.01 0.00 0.00 0.00 0.00 0.02 -0.02 -0.00 0.03 -0.01 0.01 -0.02 -0.01 0.01 -0.08 0.06 0.01 -0.08 0.06 -0.00 0.03 0.01 -0.00 0.02 0.01 -0.01 0.05 -0.03 -0.01 0.06 -0.05 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.01 -0.02 -0.00 0.00 -0.02 -0.00 -0.00 0.00 -0.00 -0.00 0.02 0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.03 -0.01 -0.09 0.43 -0.34 -0.08 0.41 -0.31 -0.00 0.00 0.01 0.03 -0.16 -0.03 0.01 -0.14 -0.03 0.06 -0.25 0.18 0.06 -0.34 0.22 -0.04 0.12 0.02 -0.01 0.10 0.02 0.03 -0.13 -0.05 -0.00 0.01 -0.00 -0.02 0.14 0.05 -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 0.01 0.00 -0.00 -0.00 0.00 0.00 -0.01 0.00 -0.00 0.00 0.00 -0.01 0.02 -0.01 -0.00 0.02 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.01 0.01 -0.01 0.01 -0.01 0.01 0.00 0.01 -0.04 -0.02 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.02 0.11 0.04 -0.01 0.02 0.00 -0.00 0.01 0.00 0.02 -0.12 -0.03 0.02 -0.09 0.08 0.02 -0.09 0.07 -0.00 -0.01 -0.01 -0.00 0.01 0.00 -0.00 0.02 0.00 -0.01 0.05 -0.04 -0.01 0.07 -0.05 0.01 -0.00 -0.00 0.00 -0.01 -0.00 0.14 -0.58 -0.25 -0.00 0.00 -0.00 -0.09 0.66 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 -0.01 -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 -0.01 0.09 0.02 0.01 -0.10 -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 0.01 -0.08 -0.02 -0.01 0.08 0.02 -0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.00 -0.01 0.01 -0.01 -0.00 0.00 -0.00 0.00 0.07 -0.48 -0.12 -0.06 0.55 0.13 0.01 -0.00 0.01 -0.00 0.01 -0.01 -0.06 0.41 0.09 0.07 -0.45 -0.10 -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 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.05 -0.03 0.01 -0.03 0.03 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.09 0.06 -0.02 0.08 -0.06 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.06 -0.29 0.23 -0.03 0.25 -0.17 -0.00 0.00 -0.00 -0.01 -0.01 -0.00 0.00 0.01 0.01 -0.10 0.49 -0.37 0.09 -0.48 0.34 0.00 0.01 0.01 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 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 -0.01 0.00 -0.00 -0.00 -0.02 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 0.09 0.04 -0.01 -0.02 -0.01 0.02 -0.12 -0.04 -0.01 0.08 0.02 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 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 -0.01 -0.00 0.11 -0.49 -0.20 -0.10 0.61 0.23 0.06 -0.45 -0.17 0.01 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 0.00 0.01 -0.00 0.01 -0.22 -0.04 -0.02 -0.01 0.00 0.02 -0.23 -0.03 -0.01 0.01 -0.01 -0.01 0.14 -0.09 -0.14 0.07 -0.05 0.20 0.07 0.05 -0.20 0.07 0.12 0.16 -0.01 0.01 -0.01 0.01 0.01 0.00 0.00 0.00 -0.01 0.12 0.08 -0.26 0.12 -0.04 0.27 -0.17 -0.02 -0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.02 -0.02 -0.02 0.14 -0.05 -0.18 -0.01 -0.01 -0.01 -0.05 0.02 0.27 -0.04 0.06 -0.26 0.07 0.17 0.14 0.01 -0.08 0.03 0.03 0.01 -0.35 0.01 -0.07 0.34 0.00 0.01 0.00 -0.01 -0.01 -0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 0.01 -0.00 -0.01 0.00 -0.01 0.18 0.04 0.02 0.02 -0.00 -0.01 0.16 0.02 0.01 0.01 0.01 0.01 -0.11 0.08 0.13 0.07 -0.04 0.24 0.07 0.06 -0.24 -0.05 -0.11 -0.15 -0.02 -0.00 0.01 -0.01 -0.01 0.00 -0.01 -0.00 0.01 -0.06 0.00 -0.04 -0.06 -0.01 0.03 -0.17 -0.02 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 0.00 0.00 0.00 -0.00 -0.00 0.06 0.03 0.03 -0.06 0.10 0.18 0.01 -0.00 0.00 -0.15 -0.12 0.37 -0.17 0.10 -0.38 -0.01 -0.13 -0.17 -0.05 0.04 0.02 -0.30 -0.01 -0.17 -0.29 -0.10 0.14 -0.00 0.00 0.01 0.01 -0.01 0.00 -0.01 0.01 -0.00 0.00 0.00 0.00 0.01 -0.00 0.00 -0.00 0.01 0.05 -0.03 -0.04 0.04 0.13 -0.03 0.13 0.07 -0.02 -0.04 -0.04 -0.03 -0.05 0.07 0.03 -0.00 -0.13 0.02 0.05 -0.04 -0.04 -0.04 0.01 -0.01 0.03 0.01 0.00 -0.02 -0.02 0.06 0.10 0.19 0.02 -0.03 0.04 0.03 -0.01 0.04 0.05 -0.15 -0.03 -0.01 0.03 -0.02 0.00 -0.02 -0.02 -0.00 -0.00 0.09 -0.01 0.07 -0.15 0.02 -0.09 -0.16 -0.02 -0.03 0.01 0.01 -0.01 -0.39 -0.17 -0.08 -0.29 -0.19 -0.20 -0.03 -0.07 0.04 -0.05 0.02 0.08 -0.04 0.02 -0.05 -0.21 0.10 0.16 0.25 -0.12 -0.23 -0.07 -0.02 0.01 -0.03 -0.00 -0.02 0.13 0.02 0.06 -0.19 0.06 -0.33 0.05 -0.01 0.00 0.00 0.00 0.00 -0.03 -0.00 -0.00 -0.00 -0.01 -0.01 0.00 -0.00 0.02 0.04 0.02 -0.03 0.02 -0.00 -0.01 -0.01 -0.00 -0.00 0.03 0.01 -0.00 -0.03 0.00 0.01 -0.01 -0.01 -0.02 0.00 -0.00 0.01 0.00 0.00 -0.01 -0.01 0.02 0.03 0.05 0.00 -0.01 -0.01 0.01 0.00 0.04 0.01 0.02 -0.01 -0.00 0.01 -0.01 0.00 -0.01 -0.01 -0.00 -0.00 -0.10 0.08 -0.25 0.28 0.03 -0.00 -0.11 -0.02 -0.02 -0.08 -0.11 0.30 -0.13 -0.06 -0.04 -0.10 -0.07 -0.07 0.02 0.02 0.03 -0.02 0.01 0.03 -0.01 0.01 -0.02 -0.08 0.03 0.06 0.07 -0.04 -0.08 -0.03 -0.01 -0.00 -0.02 -0.00 -0.00 0.14 0.18 -0.41 -0.16 0.11 -0.23 0.28 -0.16 0.47 0.00 0.00 0.00 -0.01 0.00 -0.00 -0.01 -0.02 -0.03 0.04 0.04 0.01 -0.12 0.02 -0.09 0.05 -0.02 -0.03 -0.01 0.01 0.02 0.06 0.02 -0.00 -0.09 -0.00 0.01 -0.03 -0.04 -0.05 0.01 -0.01 0.03 0.01 0.00 -0.01 -0.01 0.06 0.10 0.12 -0.00 -0.04 -0.00 -0.00 -0.02 -0.02 -0.04 0.10 -0.02 -0.01 0.03 -0.02 0.00 -0.03 -0.04 -0.00 -0.00 -0.05 -0.01 -0.01 0.07 -0.02 0.08 0.14 0.01 0.04 0.01 0.02 -0.07 -0.36 -0.19 -0.13 -0.30 -0.21 -0.21 0.07 0.14 0.06 -0.02 0.02 0.06 -0.01 0.03 -0.02 -0.21 0.10 0.17 0.18 -0.15 -0.25 -0.04 -0.02 0.03 -0.00 0.00 -0.04 -0.16 -0.07 0.05 0.18 -0.11 0.40 -0.12 0.04 -0.12 -0.03 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.01 -0.01 0.00 -0.00 0.05 -0.00 -0.01 0.01 -0.00 -0.01 0.02 0.01 -0.00 -0.02 0.01 0.01 -0.03 0.01 0.02 -0.08 -0.01 -0.02 -0.08 -0.02 0.02 -0.00 -0.01 -0.01 0.02 -0.00 -0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 0.02 -0.12 0.01 -0.02 0.13 0.30 0.05 0.01 -0.00 -0.00 -0.00 0.01 -0.00 0.01 0.01 0.00 0.00 0.00 0.00 -0.00 -0.09 -0.03 -0.03 -0.04 0.00 0.01 0.01 0.02 0.02 -0.35 -0.08 0.11 -0.37 0.02 -0.13 0.02 -0.01 -0.02 0.03 -0.05 -0.08 -0.38 0.03 -0.37 -0.35 -0.13 0.34 -0.02 -0.00 0.01 0.01 -0.01 0.03 -0.01 0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 0.02 0.03 -0.00 -0.00 0.00 -0.00 -0.06 -0.06 0.04 -0.01 -0.03 -0.05 0.02 -0.05 -0.08 0.03 0.05 -0.01 0.05 0.08 0.05 -0.00 0.03 -0.05 -0.02 0.03 0.04 -0.00 -0.01 -0.00 -0.03 -0.03 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.03 -0.01 0.02 0.07 0.00 0.03 -0.02 0.01 -0.04 -0.00 -0.00 -0.00 0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.17 -0.05 0.03 0.18 0.18 0.20 -0.01 0.02 0.03 0.31 0.10 -0.10 -0.23 0.02 -0.05 0.43 -0.03 -0.16 0.05 -0.21 -0.33 -0.25 -0.02 -0.10 0.41 0.09 -0.15 -0.01 -0.00 0.01 0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.02 0.02 0.00 -0.00 0.01 0.00 -0.01 -0.04 0.04 -0.00 -0.02 -0.03 0.00 0.04 -0.06 0.00 0.02 -0.01 0.04 0.05 -0.06 -0.01 -0.02 0.06 0.01 -0.01 0.03 -0.00 -0.01 -0.00 -0.02 -0.02 0.00 -0.01 0.00 -0.01 0.00 -0.01 0.06 0.01 -0.03 -0.04 -0.00 -0.02 -0.01 -0.01 0.03 -0.01 -0.01 0.02 0.04 0.01 -0.01 0.02 0.01 -0.01 -0.01 -0.00 -0.00 -0.19 -0.06 -0.06 0.14 0.13 0.14 -0.01 0.01 0.02 -0.32 -0.06 0.11 0.37 0.01 0.17 0.30 -0.02 -0.11 0.04 -0.17 -0.26 0.39 0.03 0.17 -0.32 -0.07 0.12 -0.15 -0.07 0.10 0.00 0.06 -0.16 -0.07 -0.00 -0.02 0.00 0.00 -0.00 0.01 0.00 -0.00 0.00 -0.01 -0.01 -0.01 -0.00 0.01 -0.01 0.02 -0.04 0.00 -0.01 -0.01 0.01 -0.00 -0.01 -0.01 -0.00 0.01 -0.02 0.00 0.01 -0.00 0.01 0.02 -0.02 -0.00 -0.01 0.02 0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.01 -0.01 -0.01 0.02 -0.01 0.03 -0.00 0.03 0.02 0.00 -0.01 -0.01 -0.00 -0.01 -0.00 -0.00 0.01 0.05 0.03 -0.07 -0.13 -0.03 0.04 -0.06 -0.03 0.05 0.05 0.01 0.00 -0.05 -0.01 -0.01 0.06 0.05 0.05 -0.00 -0.01 0.01 -0.09 -0.02 0.03 0.11 0.00 0.05 0.10 -0.01 -0.04 0.01 -0.05 -0.07 0.12 0.01 0.05 -0.09 -0.02 0.04 0.52 0.27 -0.33 -0.01 -0.22 0.56 0.23 0.00 0.08 0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.01 0.04 -0.05 -0.06 0.05 -0.04 -0.03 0.06 0.00 -0.01 -0.02 -0.06 -0.05 -0.08 -0.01 -0.00 0.00 0.00 0.02 0.03 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 -0.02 0.02 0.02 0.02 0.05 0.06 -0.03 0.13 0.08 -0.15 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.04 0.01 -0.04 0.12 0.02 -0.01 -0.02 -0.02 0.06 -0.05 0.00 -0.04 0.06 0.06 0.06 0.08 0.05 0.03 -0.04 -0.08 0.06 -0.01 -0.00 0.00 0.01 -0.00 -0.00 0.09 -0.02 -0.05 -0.01 0.16 0.22 0.03 0.00 0.01 -0.01 0.00 0.00 -0.26 -0.10 0.07 0.04 -0.24 0.69 -0.34 0.00 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.02 -0.00 0.00 0.01 0.00 0.00 -0.00 -0.03 -0.01 -0.01 -0.02 -0.01 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.05 0.00 -0.01 0.00 0.03 0.04 -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 -0.01 -0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 -0.25 -0.16 -0.14 -0.29 -0.17 -0.17 0.01 0.02 0.01 -0.03 0.00 0.02 -0.02 0.00 -0.01 0.57 -0.04 -0.21 -0.08 0.33 0.49 0.01 -0.00 0.01 0.02 0.01 -0.01 0.02 0.01 -0.01 -0.00 0.02 -0.06 0.03 0.00 0.02 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 -0.00 -0.01 -0.00 -0.00 -0.01 0.00 0.00 -0.00 -0.00 0.00 0.05 0.01 -0.02 0.05 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.04 -0.00 -0.02 -0.04 -0.01 0.02 -0.02 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 0.01 -0.03 -0.01 -0.01 0.00 0.00 0.00 0.44 0.12 -0.23 0.44 -0.01 0.26 0.04 -0.00 -0.01 -0.00 0.01 0.02 -0.41 -0.01 -0.25 -0.41 -0.11 0.22 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.02 0.00 -0.01 -0.04 -0.10 0.04 -0.01 0.04 -0.01 0.06 0.09 0.16 0.12 0.15 -0.00 -0.01 0.00 -0.03 -0.06 -0.09 -0.03 0.01 0.02 0.01 0.00 -0.00 -0.01 0.00 -0.00 0.04 0.01 -0.00 -0.06 -0.01 0.01 -0.03 -0.05 0.06 -0.00 0.03 -0.08 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.03 0.01 -0.01 0.04 0.03 -0.06 -0.01 -0.01 0.03 -0.07 -0.01 0.00 -0.21 -0.20 -0.19 -0.26 -0.12 -0.11 -0.16 -0.38 -0.26 0.04 0.01 -0.02 -0.04 -0.00 -0.02 0.03 0.01 -0.01 -0.01 -0.21 -0.28 -0.04 -0.00 -0.02 0.03 0.01 -0.02 0.12 0.05 -0.05 0.02 -0.11 0.30 -0.36 -0.01 -0.13 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.03 -0.06 -0.02 -0.14 -0.03 0.03 -0.01 0.04 0.06 0.04 0.03 0.04 0.01 -0.01 0.01 -0.02 -0.03 -0.04 -0.01 -0.00 -0.00 0.01 0.00 -0.01 -0.00 0.00 -0.00 0.02 -0.00 -0.01 -0.02 0.01 0.01 -0.00 0.05 -0.01 0.20 0.03 0.02 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.09 -0.01 -0.02 -0.06 -0.01 0.02 -0.05 0.02 -0.08 0.16 0.02 0.01 -0.12 -0.10 -0.10 0.02 0.02 0.01 -0.07 -0.23 -0.08 0.04 0.01 -0.02 -0.03 -0.01 -0.03 0.01 0.00 -0.01 0.01 -0.08 -0.11 -0.02 -0.00 -0.01 0.00 0.00 -0.01 -0.48 -0.18 0.19 -0.05 0.03 -0.06 0.63 0.01 0.22 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 0.02 0.00 -0.03 -0.04 0.01 0.00 -0.00 -0.10 0.04 0.06 -0.15 0.00 0.05 0.13 -0.00 0.06 -0.01 -0.03 -0.04 0.09 -0.01 -0.03 0.05 0.01 -0.03 0.01 0.01 -0.01 0.02 0.01 0.01 0.02 -0.02 -0.02 0.00 -0.00 -0.00 -0.02 -0.01 0.00 -0.05 -0.01 0.01 -0.02 0.01 -0.05 -0.00 -0.01 0.03 0.01 0.00 0.00 0.00 0.00 -0.00 0.01 -0.00 0.01 -0.01 -0.00 -0.00 -0.36 -0.26 -0.26 0.59 0.29 0.25 0.05 0.11 0.02 -0.05 -0.01 0.03 -0.18 -0.01 -0.14 0.17 0.00 -0.04 0.01 0.01 0.01 -0.15 -0.01 -0.05 -0.13 -0.03 0.01 0.04 0.01 -0.02 0.01 0.00 -0.01 -0.06 -0.00 -0.02 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.01 -0.00 0.01 -0.01 -0.01 0.02 0.13 0.07 -0.11 0.06 0.07 0.07 0.04 -0.02 -0.05 -0.07 -0.04 0.10 -0.02 -0.02 -0.02 -0.05 -0.02 -0.01 0.02 0.01 -0.04 -0.05 0.00 -0.05 0.03 -0.02 -0.03 0.01 0.02 0.03 0.03 0.03 -0.01 -0.08 0.02 -0.10 -0.02 0.01 -0.05 0.06 0.01 -0.02 -0.00 -0.01 0.07 0.11 0.06 -0.10 -0.01 -0.12 0.27 -0.02 -0.05 0.12 -0.13 0.01 -0.10 -0.18 -0.12 -0.12 0.04 0.04 0.03 -0.04 -0.06 -0.00 0.15 0.05 -0.11 0.00 -0.00 -0.01 -0.12 -0.00 0.02 0.02 -0.01 -0.02 0.07 0.01 -0.00 0.05 0.01 -0.02 -0.50 -0.22 0.23 -0.05 0.04 -0.16 0.45 0.02 0.15 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.01 0.02 0.04 0.05 -0.06 -0.03 0.04 0.13 0.11 0.11 0.03 -0.07 -0.12 -0.15 -0.07 0.19 -0.02 -0.02 -0.01 -0.08 -0.04 -0.02 0.04 0.02 -0.07 -0.11 0.01 -0.09 0.03 -0.03 -0.05 0.03 0.03 0.04 0.00 -0.00 -0.02 0.00 -0.03 0.06 -0.04 0.02 -0.10 0.11 0.02 -0.03 0.00 -0.03 0.13 -0.05 -0.03 0.06 0.01 0.06 -0.13 0.02 0.02 -0.05 0.06 -0.01 0.05 -0.31 -0.20 -0.19 0.12 0.10 0.08 0.07 0.17 0.11 0.31 0.09 -0.22 0.01 -0.00 -0.03 -0.24 -0.01 0.04 0.03 0.04 0.05 0.16 0.02 0.01 0.10 0.01 -0.03 0.33 0.14 -0.15 0.03 -0.00 0.03 -0.27 -0.01 -0.09 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.02 -0.01 -0.00 0.01 -0.06 -0.11 -0.16 -0.00 0.04 0.07 0.07 -0.01 0.18 0.03 0.03 0.04 0.08 0.06 0.05 0.14 0.03 -0.10 -0.11 0.00 -0.09 -0.08 0.02 0.05 -0.02 -0.04 -0.05 -0.02 -0.02 0.02 0.03 0.01 -0.01 -0.12 -0.00 -0.08 0.10 0.04 -0.11 -0.00 -0.05 0.24 0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.01 -0.00 -0.01 0.01 -0.00 0.00 0.33 0.24 0.21 -0.36 -0.22 -0.18 -0.04 -0.10 -0.07 -0.31 -0.06 0.14 0.15 0.01 0.05 0.27 -0.01 -0.07 -0.01 -0.07 -0.09 -0.17 0.00 -0.11 0.05 0.02 -0.09 -0.07 -0.02 0.03 -0.01 -0.01 0.04 0.04 0.00 0.02 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.01 0.01 -0.00 -0.03 -0.05 0.00 -0.00 0.00 0.15 -0.00 -0.02 -0.11 0.04 0.09 -0.11 -0.00 -0.08 0.13 0.05 0.04 0.05 0.05 0.05 -0.02 -0.00 0.01 -0.04 -0.00 -0.01 -0.09 -0.02 -0.00 0.01 -0.06 -0.09 -0.02 -0.02 0.01 0.02 0.01 -0.01 0.05 0.01 -0.01 -0.01 -0.01 0.04 0.01 -0.01 0.04 0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.42 -0.27 -0.31 0.05 0.03 0.06 0.03 0.04 -0.02 -0.15 -0.04 0.07 0.41 -0.00 0.25 -0.14 -0.02 0.01 -0.04 0.10 0.14 -0.15 0.01 -0.14 0.37 0.09 -0.16 -0.05 -0.02 0.02 -0.00 -0.01 0.03 0.02 -0.00 0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 -0.01 -0.02 0.00 -0.00 0.00 0.05 -0.03 -0.06 -0.05 0.02 0.05 -0.03 -0.02 0.08 0.06 0.03 0.03 0.05 0.04 0.04 -0.02 -0.01 0.02 0.01 -0.00 0.01 -0.07 -0.00 0.02 0.00 -0.04 -0.05 -0.01 -0.01 0.01 0.01 0.01 -0.01 -0.04 -0.00 -0.01 0.05 0.01 0.00 0.00 0.02 -0.10 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.09 -0.06 -0.07 -0.11 -0.06 -0.04 0.00 -0.01 -0.02 0.44 0.11 -0.22 -0.37 0.01 -0.20 0.06 -0.02 -0.03 -0.01 0.01 0.01 0.44 0.01 0.28 -0.37 -0.11 0.23 -0.04 -0.01 0.02 -0.00 -0.01 0.02 0.01 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.02 -0.02 -0.00 -0.10 -0.13 0.02 -0.04 0.00 -0.02 0.01 -0.01 -0.01 -0.00 0.02 0.03 -0.00 -0.00 0.00 0.02 0.01 0.01 0.01 0.01 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.02 -0.01 -0.00 -0.00 0.00 0.00 0.20 0.25 -0.10 -0.10 -0.04 0.02 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.07 -0.03 0.04 0.05 -0.01 0.05 0.05 -0.01 0.05 0.04 0.01 -0.02 -0.03 -0.02 -0.03 -0.03 -0.01 -0.00 -0.26 -0.57 -0.17 -0.00 0.00 -0.00 0.01 -0.00 0.01 0.03 -0.01 -0.02 0.01 -0.03 -0.04 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.39 0.16 -0.21 0.02 0.13 -0.36 -0.10 0.01 -0.09 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.01 0.01 0.01 0.00 0.00 0.00 -0.00 -0.01 -0.02 0.01 0.02 0.02 0.02 0.01 0.03 -0.13 -0.01 0.01 0.02 -0.05 -0.02 -0.02 0.15 0.01 0.03 -0.15 -0.03 0.03 0.07 0.00 -0.02 -0.00 -0.01 -0.02 0.00 0.00 0.01 0.01 0.00 0.00 -0.16 -0.03 0.01 0.16 0.02 0.02 -0.00 0.02 -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 -0.08 -0.04 -0.01 0.15 0.11 0.10 -0.05 -0.09 -0.05 -0.29 -0.10 0.29 0.28 -0.03 0.30 -0.22 0.03 0.09 -0.04 0.12 0.18 0.28 -0.02 0.29 -0.30 -0.11 0.28 -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 0.02 0.04 0.01 0.01 -0.01 -0.16 -0.07 0.12 0.00 0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 0.00 -0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.02 -0.07 0.00 -0.16 0.04 -0.17 -0.01 -0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.04 -0.01 0.05 0.14 0.01 0.01 0.05 0.00 0.02 0.01 0.03 -0.08 0.01 0.00 0.00 -0.01 -0.01 -0.01 0.04 0.14 0.04 -0.01 -0.00 0.01 0.01 0.00 0.01 0.01 -0.00 -0.00 0.00 -0.01 -0.02 0.01 -0.00 0.01 -0.01 -0.00 0.01 0.37 0.13 -0.13 0.06 0.01 -0.00 0.77 0.03 0.25 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.02 0.04 0.07 -0.05 -0.10 -0.05 0.01 0.01 -0.01 0.05 0.04 0.06 -0.04 0.02 -0.01 -0.01 -0.00 -0.04 -0.00 -0.04 -0.06 0.06 -0.00 -0.02 0.03 0.00 0.02 -0.05 -0.01 -0.01 -0.07 -0.01 0.00 -0.01 0.06 0.09 0.00 -0.00 -0.07 0.01 -0.01 0.02 -0.03 -0.00 0.00 0.03 -0.00 0.02 0.01 0.01 -0.03 -0.01 -0.00 -0.00 -0.01 -0.00 0.01 -0.00 -0.00 0.01 0.01 -0.00 0.00 0.17 0.05 0.04 -0.13 -0.12 -0.15 0.28 0.51 0.27 -0.04 -0.03 0.06 0.13 -0.01 0.11 0.35 -0.05 -0.16 0.09 -0.25 -0.38 0.09 -0.00 0.08 0.00 -0.01 0.05 0.00 0.01 -0.02 -0.01 0.02 -0.06 -0.09 0.00 -0.04 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 0.01 0.01 0.02 0.02 -0.01 -0.06 0.00 -0.03 -0.01 -0.01 -0.01 0.02 0.01 0.00 0.00 0.00 0.01 -0.01 0.01 0.01 -0.01 0.00 0.01 -0.00 -0.00 -0.00 0.01 0.00 0.00 0.03 0.00 -0.00 -0.01 -0.02 -0.02 -0.07 -0.08 0.03 0.09 0.07 -0.11 0.00 0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.01 -0.09 -0.00 -0.04 -0.00 -0.04 0.10 -0.02 -0.07 0.18 0.15 0.03 -0.02 -0.03 -0.01 0.00 -0.00 0.01 0.01 0.07 0.16 0.06 0.00 0.00 -0.00 -0.03 0.00 -0.02 -0.10 0.02 0.05 -0.03 0.05 0.08 -0.01 0.00 -0.01 -0.01 -0.00 -0.00 0.22 0.14 -0.24 -0.10 0.20 -0.59 -0.45 0.03 -0.30 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.02 -0.05 -0.09 0.09 0.14 0.07 -0.01 -0.00 0.00 0.01 0.06 0.09 -0.11 -0.10 -0.06 0.00 -0.01 -0.03 0.06 -0.02 -0.04 0.07 -0.00 -0.02 0.02 0.00 0.00 -0.03 -0.00 -0.01 -0.15 -0.01 0.02 0.03 0.05 0.06 -0.02 -0.01 0.11 0.02 0.02 -0.04 -0.02 -0.00 0.01 0.01 -0.00 0.03 0.01 0.01 -0.04 -0.01 0.00 -0.00 0.00 -0.01 0.01 -0.00 -0.01 0.03 0.02 0.01 -0.01 0.06 -0.04 -0.06 -0.04 -0.10 -0.09 -0.31 -0.52 -0.30 -0.04 -0.03 0.04 0.11 -0.01 0.07 0.39 -0.07 -0.19 0.11 -0.20 -0.30 0.03 -0.01 0.04 0.02 -0.00 0.02 0.04 0.02 -0.03 -0.01 0.02 -0.07 -0.04 0.00 -0.04 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.02 0.01 -0.00 -0.02 -0.00 -0.00 0.00 0.07 -0.01 -0.03 -0.03 0.05 0.09 0.07 0.01 0.01 -0.08 -0.05 -0.05 -0.08 -0.05 -0.05 -0.06 -0.02 0.07 -0.04 0.01 -0.07 -0.02 0.03 0.05 0.06 -0.01 -0.02 -0.00 0.00 0.03 0.00 0.00 -0.01 -0.08 0.01 -0.09 -0.09 -0.03 0.07 0.09 0.01 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 0.29 0.17 0.17 0.29 0.18 0.16 -0.03 -0.07 -0.06 0.34 0.08 -0.13 0.30 0.01 0.12 0.19 0.03 -0.02 0.04 0.10 0.13 0.34 0.02 0.15 0.34 0.08 -0.15 0.01 0.00 -0.01 -0.00 0.00 -0.01 -0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.02 0.01 -0.01 -0.03 -0.00 -0.00 0.00 0.15 0.01 -0.02 -0.02 0.06 0.09 -0.13 -0.01 -0.00 -0.06 -0.06 -0.06 -0.10 -0.06 -0.06 0.01 0.01 -0.05 0.02 -0.01 0.06 -0.07 0.04 0.07 0.08 -0.00 -0.03 -0.00 0.01 0.04 0.00 0.00 -0.01 0.10 0.00 0.07 0.10 0.03 -0.08 -0.09 -0.02 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.34 0.19 0.17 0.32 0.20 0.18 -0.01 -0.04 -0.04 -0.25 -0.06 0.07 -0.28 -0.00 -0.10 0.28 0.01 -0.06 0.07 0.10 0.11 -0.29 -0.01 -0.16 -0.30 -0.07 0.13 0.01 0.00 -0.00 -0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 0.06 0.12 0.01 0.03 0.04 -0.08 0.01 -0.05 -0.03 0.05 0.07 0.05 -0.03 -0.05 0.00 -0.02 0.06 -0.01 -0.04 -0.05 -0.02 0.03 0.05 0.03 0.01 -0.04 -0.03 0.01 -0.04 -0.07 0.04 0.07 0.04 -0.08 -0.12 -0.00 -0.08 -0.21 -0.18 -0.01 -0.04 0.02 -0.01 0.05 -0.02 -0.01 0.05 0.00 0.02 -0.09 0.17 0.04 -0.01 0.05 -0.04 0.10 -0.13 0.03 -0.15 0.24 -0.01 0.15 0.11 0.04 0.01 -0.03 0.03 0.05 -0.17 -0.26 -0.12 -0.09 -0.02 0.02 0.08 0.00 0.02 0.12 0.02 0.01 -0.01 0.12 0.16 -0.06 -0.01 0.01 0.07 0.01 0.01 -0.22 -0.12 0.22 -0.13 -0.10 0.21 -0.49 -0.02 -0.15 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.02 -0.03 -0.07 0.00 -0.01 -0.03 -0.08 -0.00 -0.02 0.04 -0.07 -0.09 -0.10 0.04 0.08 -0.01 0.03 -0.15 0.02 0.05 0.07 0.01 -0.06 -0.09 -0.08 -0.03 0.10 0.06 -0.02 0.11 0.08 -0.06 -0.10 -0.05 0.12 0.18 0.03 0.05 0.14 -0.15 -0.01 -0.08 -0.04 0.02 -0.12 0.05 0.03 -0.12 -0.01 -0.04 0.20 0.16 0.04 -0.01 0.04 -0.02 0.06 -0.11 0.01 -0.09 0.20 -0.01 0.11 -0.15 -0.06 -0.02 0.09 -0.03 -0.06 0.06 0.09 0.02 0.20 0.05 -0.04 -0.20 -0.01 -0.04 -0.15 -0.04 -0.03 0.03 -0.18 -0.25 0.15 0.03 -0.03 -0.16 -0.02 -0.02 -0.18 -0.12 0.18 -0.11 -0.08 0.16 -0.36 -0.02 -0.13 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.03 0.07 0.15 0.03 0.06 0.06 0.04 0.01 -0.01 -0.03 0.05 0.10 0.03 -0.03 -0.05 0.02 0.04 -0.26 0.02 -0.02 -0.05 -0.01 0.02 0.03 -0.10 -0.04 0.16 0.07 -0.02 0.15 -0.08 0.03 0.05 0.04 -0.05 -0.08 -0.05 -0.13 -0.26 0.07 0.01 0.04 -0.06 0.03 -0.17 0.08 0.05 -0.16 -0.01 -0.06 0.27 -0.09 -0.03 0.02 -0.02 -0.00 0.00 0.05 0.01 0.00 -0.08 -0.00 -0.03 0.06 -0.02 -0.02 -0.02 0.02 0.03 -0.22 -0.37 -0.17 0.28 0.04 -0.03 -0.24 -0.03 -0.01 0.13 0.01 -0.02 0.01 0.06 0.09 0.22 0.04 -0.02 -0.23 -0.04 -0.02 0.10 0.07 -0.08 0.05 0.02 -0.04 0.12 0.01 0.06 0.00 0.00 -0.00 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 -0.13 -0.07 0.14 -0.02 0.01 0.02 0.03 -0.01 -0.02 -0.01 0.00 -0.02 0.02 0.00 -0.00 -0.02 -0.00 0.00 0.02 0.00 0.01 0.03 0.00 0.02 -0.04 0.00 0.01 0.02 -0.01 -0.02 0.02 0.03 -0.05 -0.07 -0.11 0.23 -0.03 0.00 -0.02 -0.01 -0.00 -0.01 0.01 -0.00 0.02 0.25 0.15 -0.27 0.01 0.12 -0.28 -0.06 -0.13 0.33 0.05 0.05 -0.11 -0.00 -0.02 -0.02 0.00 0.01 0.02 -0.01 -0.05 -0.01 -0.01 -0.01 0.02 -0.04 -0.00 -0.02 0.05 -0.00 -0.02 0.01 0.02 0.02 0.04 0.00 0.02 -0.00 0.00 -0.02 -0.51 -0.16 0.14 -0.15 0.09 -0.33 0.03 0.06 -0.13 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.02 -0.07 -0.13 -0.06 -0.08 -0.04 -0.01 0.00 -0.00 -0.08 0.08 0.14 0.14 -0.05 -0.13 -0.05 0.00 -0.09 0.04 -0.04 -0.06 -0.02 0.07 0.10 0.08 0.01 0.02 0.10 -0.00 0.07 -0.13 0.05 0.10 0.06 -0.12 -0.18 0.05 0.14 0.24 -0.03 0.00 -0.05 -0.10 -0.00 -0.07 -0.06 -0.00 -0.03 0.04 -0.01 0.07 0.02 -0.00 0.02 0.01 -0.01 0.02 -0.02 0.01 -0.04 0.03 -0.00 0.02 0.09 -0.01 -0.04 -0.15 -0.00 0.04 0.29 0.53 0.28 -0.04 -0.03 0.09 -0.15 -0.01 -0.07 0.17 0.03 0.00 -0.02 0.16 0.22 0.13 0.00 0.07 -0.00 0.01 -0.06 0.01 -0.03 0.03 -0.01 -0.02 0.06 -0.04 -0.01 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 0.03 0.05 0.02 0.03 0.01 0.01 0.01 -0.01 0.08 -0.02 -0.05 -0.05 0.02 0.04 -0.24 -0.03 0.01 -0.01 0.01 0.02 -0.01 -0.03 -0.04 0.29 0.06 -0.09 0.29 0.02 0.09 0.03 -0.02 -0.03 -0.01 0.04 0.06 -0.02 -0.05 -0.08 0.02 0.01 0.00 -0.23 -0.02 -0.05 -0.24 -0.05 0.05 0.10 0.02 -0.01 -0.03 -0.01 0.01 -0.00 -0.01 0.01 0.01 0.00 -0.01 -0.01 -0.00 -0.00 -0.02 0.02 0.01 0.07 0.01 -0.00 -0.10 -0.18 -0.10 -0.35 -0.10 0.25 -0.34 0.03 -0.28 -0.04 -0.01 -0.01 0.02 -0.05 -0.08 0.15 -0.02 0.19 0.17 0.07 -0.18 0.03 0.02 -0.02 0.01 0.00 0.00 0.01 -0.00 0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 0.02 0.03 -0.02 -0.01 -0.00 0.01 0.00 -0.01 -0.19 -0.07 -0.07 0.24 0.06 0.01 0.04 0.00 0.03 0.29 0.13 0.12 -0.25 -0.15 -0.14 0.00 0.00 -0.01 -0.00 0.00 -0.01 -0.27 -0.05 0.00 0.12 0.09 0.10 -0.02 -0.03 -0.03 0.01 0.01 -0.01 0.00 -0.00 0.01 -0.02 -0.01 0.01 0.01 0.01 -0.02 -0.02 -0.01 0.01 -0.00 -0.01 0.01 0.01 0.01 -0.01 -0.01 -0.00 0.00 -0.30 -0.23 -0.25 0.31 0.21 0.18 0.07 0.12 0.07 -0.00 0.01 -0.01 0.02 0.00 -0.00 0.24 -0.10 -0.20 0.19 -0.04 -0.11 -0.02 -0.00 0.00 0.02 0.00 -0.01 0.03 0.01 -0.01 0.01 -0.00 0.01 0.00 -0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.02 -0.01 -0.02 0.02 -0.01 -0.02 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.02 0.03 0.04 -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 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.26 0.16 0.27 -0.26 0.16 0.27 0.00 0.00 -0.00 -0.02 0.01 -0.04 0.00 0.00 -0.00 -0.20 -0.36 -0.44 0.53 0.12 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.03 0.02 0.03 0.04 -0.02 -0.04 -0.01 0.00 -0.01 0.00 -0.00 0.00 -0.01 -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 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.34 -0.21 -0.36 -0.42 0.26 0.44 0.00 0.00 0.00 0.06 -0.02 0.11 0.00 0.00 -0.00 0.12 0.22 0.27 0.32 0.07 0.01 0.02 0.01 -0.04 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 0.01 0.01 -0.02 0.01 0.02 -0.03 0.01 -0.06 -0.00 -0.00 0.00 0.01 0.02 0.02 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.01 0.03 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.16 -0.10 -0.16 0.19 -0.12 -0.20 -0.00 -0.00 -0.00 0.37 -0.10 0.67 0.02 0.01 -0.03 -0.10 -0.17 -0.21 0.17 0.04 0.01 0.18 0.09 -0.30 0.02 -0.01 0.04 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 -0.00 0.01 -0.00 -0.00 0.00 -0.03 -0.01 0.00 0.03 0.03 -0.07 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.06 0.02 -0.09 0.32 0.06 -0.01 -0.36 -0.33 0.79 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.03 0.02 0.03 -0.02 0.02 0.03 0.02 -0.01 0.03 0.00 0.00 -0.00 0.01 0.01 0.02 -0.03 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.01 -0.02 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.37 -0.23 -0.38 0.26 -0.17 -0.28 -0.00 -0.00 -0.00 -0.21 0.06 -0.37 -0.02 -0.01 0.04 -0.10 -0.17 -0.21 0.39 0.09 0.02 -0.12 -0.06 0.20 -0.03 0.01 -0.04 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.03 0.02 -0.06 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.02 -0.01 0.04 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 -0.02 0.01 0.02 -0.01 0.01 0.01 -0.00 0.00 -0.00 0.04 -0.01 0.07 -0.39 -0.20 0.67 0.00 0.00 0.00 -0.02 -0.00 -0.00 0.01 0.00 -0.01 -0.29 0.07 -0.51 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.02 -0.01 -0.02 -0.02 0.01 0.02 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.02 -0.03 -0.04 -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 -0.00 -0.00 -0.00 -0.00 -0.00 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 0.24 0.22 -0.14 -0.23 -0.00 -0.00 -0.00 0.01 -0.00 0.03 -0.00 -0.00 0.01 0.19 0.34 0.43 0.62 0.14 0.03 0.03 0.02 -0.05 0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.04 0.02 -0.06 -0.00 -0.00 0.00 0.04 0.01 0.00 0.01 0.01 -0.02 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.02 0.00 -0.03 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.03 0.02 -0.05 -0.00 -0.00 -0.00 0.46 -0.18 0.69 -0.44 -0.08 0.01 -0.10 -0.09 0.22 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 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 -0.03 0.01 0.01 -0.02 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.04 0.02 -0.06 -0.02 0.00 -0.03 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.03 0.02 0.03 0.00 -0.00 -0.01 -0.00 0.00 -0.00 0.18 -0.05 0.32 -0.12 -0.06 0.21 0.01 0.01 0.01 0.01 0.00 0.00 -0.40 -0.21 0.66 0.18 -0.04 0.32 0.03 -0.01 0.05 -0.03 -0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.00 0.02 0.03 0.01 -0.04 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.02 -0.01 0.03 -0.03 0.01 -0.05 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.02 -0.01 -0.02 -0.00 0.00 0.01 -0.00 0.00 -0.00 -0.10 0.03 -0.18 -0.27 -0.14 0.45 -0.01 -0.01 -0.01 -0.01 -0.00 -0.00 0.19 0.10 -0.32 0.35 -0.08 0.61 -0.01 0.01 -0.02 0.01 0.00 -0.00 0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.02 0.01 -0.04 0.00 0.00 0.00 -0.07 -0.01 0.00 -0.01 -0.01 0.02 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.27 -0.11 0.41 0.81 0.15 -0.03 0.08 0.08 -0.20 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.03 0.02 -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 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.43 -0.22 0.87 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 17 17 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 17 17 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 34.96885 34.96885 15.99491 14.00307 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 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 342.03267 0.99931 0.03704 -0.00304 -0.03703 0.99931 0.00349 0.00317 -0.00338 0.99999 asymmetric 1 0.01677 0.00927 0.00784 0.34944 0.19315 0.16344 675903.5 37.18 62.82 84.96 86.82 127.84 133.85 156.53 205.67 218.01 251.88 261.86 338.39 366.03 413.35 442.28 466.95 519.11 555.73 571.00 597.09 607.55 631.18 683.69 700.30 718.45 767.10 793.72 814.55 854.85 903.27 924.19 944.15 971.51 992.55 1052.81 1067.75 1094.01 1102.14 1110.80 1119.40 1143.10 1198.40 1208.08 1220.34 1280.07 1321.38 1400.18 1409.58 1411.00 1426.77 1452.01 1458.16 1464.85 1489.55 1539.58 1549.88 1556.08 1578.61 1634.90 1648.43 1650.40 1682.21 1705.77 1744.30 1774.34 1814.39 1834.91 1860.94 1867.20 1895.28 1913.78 1921.48 2010.11 2047.42 2052.58 2082.44 2125.33 2145.32 2173.06 2203.87 2287.36 2295.35 2309.81 2329.75 2337.25 2343.04 2357.81 4567.19 4577.02 4586.74 4588.78 4590.16 4593.78 4602.76 4609.87 4611.84 4614.61 4629.01 5105.52 0.257438 0.276117 0.277061 0.209396 -1798.364163 -1798.345484 -1798.344540 -1798.412205 173.266 73.011 142.414 0.000 0.000 0.000 0.889 2.981 43.384 0.889 2.981 34.632 171.489 67.049 64.398 1 0.593 1.985 6.126 2 0.595 1.980 5.086 3 0.596 1.974 4.489 4 0.597 1.973 4.446 5 0.602 1.957 3.685 6 0.602 1.954 3.595 7 0.606 1.942 3.290 8 0.616 1.910 2.764 9 0.619 1.901 2.653 10 0.627 1.873 2.380 11 0.630 1.864 2.308 12 0.655 1.787 1.839 13 0.665 1.755 1.700 14 0.684 1.697 1.490 15 0.697 1.660 1.376 16 0.709 1.626 1.287 17 0.735 1.553 1.119 18 0.755 1.500 1.015 19 0.763 1.477 0.974 20 0.778 1.438 0.909 21 0.785 1.422 0.884 22 0.799 1.386 0.831 23 0.832 1.305 0.723 24 0.843 1.279 0.692 25 0.855 1.251 0.660 26 0.888 1.177 0.580 27 0.907 1.136 0.541 28 0.922 1.105 0.512 29 0.952 1.044 0.460 0.483806e-96 -96.315328 -221.774239 0.125272e+23 22.097853 50.882187 0.609724e+07 6.785133 15.623347 0.100000e+01 0.000000 0.000000 0.248631e+09 8.395555 19.331480 0.826351e+07 6.917164 15.927360 er ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0806 -4.4923 -1.9639 4.9035 -141.5331 -153.2972 -149.7432 19.9106 -6.9933 -7.0729 6.6581 -5.1061 -1.5520 19.9106 -6.9933 -7.0729 -100.3192 -0.6460 -33.3647 15.9470 -4.6996 17.7465 18.7888 -52.7265 -24.5661 -18.9965 -5342.8536 -2783.2088 -1512.8595 205.0009 -53.2186 76.0851 12.5651 -39.9303 -108.7701 -1319.0066 -1055.9750 -709.5976 11.0704 16.1362 66.4663 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1798.6216008 6.458E-10 3.587E-5 0.2574381 0.276117 -1798.3454838 -1798.3445396 -1798.4122049 6.4232528,-5.4273023,-0.9959505,-14.2160466,-5.7338299,4.8076943 C01 [X(C18H12Cl2N2O1)] 0.0481397 -1.7847116 0.7309559 -1.2753016 0.0918973 -0.0574054 0.1290766 -0.1099807 -0.0039964 -0.0508657 -0.0042518 -0.1541206 -1.2274203 0.036296 -0.0436884 -0.0403903 -0.1093144 0.0213772 -0.0607661 0.0023939 -0.1025034 -0.775975 0.391919 -0.2149409 0.3677774 -1.4226273 0.5625387 -0.253214 0.9310295 -2.2053147 -0.8920593 0.7252083 -0.3871886 0.602741 -1.708622 0.747336 0.0616004 0.0487601 -0.7457652 -0.9958097 0.0439843 -0.0150942 0.0948075 -0.4144821 -0.1491907 0.3135596 -0.188403 -0.7806118 0.3577584 0.006055 0.0467309 0.0703911 -0.075822 0.0187964 -0.0108719 0.0691774 -0.1053287 0.2037845 -0.1743782 0.1724208 -0.2230996 0.6534642 -0.4920313 0.1910532 -0.6592009 0.5557315 0.3649807 -0.0088273 -0.0089678 -0.0339815 0.0053214 -0.0015082 0.0025975 0.0428308 -0.025749 -0.167281 0.017664 -0.0388044 0.0537363 -0.1008665 -0.0979252 -0.0329181 -0.1072573 -0.0536956 -0.0891231 0.1372022 -0.1647321 0.096304 -0.2105555 0.0047279 -0.0370151 0.0059584 -0.1010033 -0.0965545 0.0217081 0.082713 0.0250761 -0.1482415 0.0687642 -0.0114604 0.0474589 0.0129437 -0.105977 -0.0349954 -0.0547976 -0.061037 -0.1792435 0.0188073 0.0256913 0.0226165 0.0459327 -0.0656059 -0.020826 0.0324391 -0.0467132 -0.1197466 -0.1112932 -0.0576761 -0.0718751 -0.0494355 -0.0114547 -0.0177239 -0.0114512 -0.0142424 -0.1580211 -0.0841689 0.0376493 -0.1108102 -0.0458316 1.1352285 -1.3956707 0.3542922 -0.9757347 2.439592 -0.8332612 -0.0482039 -0.5723703 2.4456448 -0.7299904 0.1834889 0.1642315 -0.01415 -0.0166958 -0.107438 -0.1198312 -0.0735259 -0.3991896 -0.3566972 -0.0274504 -0.1355389 -0.0774172 -0.1181821 0.0578539 -0.1040413 0.0187494 -0.0642092 -0.3451352 0.0499044 0.1053938 0.0721602 -0.1625738 0.0009022 0.0654154 0.0204804 -0.0280902 1.6184655 -0.1659688 0.0773091 -0.1924921 -0.0437436 0.0267729 0.0876643 0.0337641 0.1631185 0.3564202 -0.1189225 -0.1066677 -0.0900821 0.0267885 0.1774897 -0.0480702 0.0949458 0.181774 2.0280117 -0.0688969 0.0100465 0.044478 0.1428182 0.051166 0.0555852 0.1741003 0.5384536 0.0242748 -0.0079689 -0.0500274 0.0966342 -0.1700211 -0.1200672 0.1184252 -0.1756395 -0.5041838 0.3857981 0.0473972 0.2015821 -0.0682159 0.0663201 0.1248537 -0.1726772 0.1839669 0.5664829 0.0357466 -0.0557056 0.0854805 -0.0411971 0.1190738 0.0840086 0.0825712 0.0919188 0.0727762 0.0463488 -0.0453081 0.0733054 -0.0541567 0.1238653 0.106935 0.0726111 0.097893 0.0579756 0.2929789 0.1745078 -0.0665641 0.0532714 0.2678235 0.0427417 -0.0687693 0.1444644 0.2840096 0.0533696 -0.0070109 -0.0863473 -0.0030299 0.1783667 -0.0448948 -0.0812049 -0.0344313 0.001952 0.0533775 0.0394343 0.0890836 0.016006 0.184358 -0.0326533 0.0707105 -0.0378091 0.0078703 0.0675446 0.0535608 -0.0500493 0.0694352 0.0855746 0.132443 -0.0648395 0.1381452 0.0261 -0.108031 0.0556197 -0.0099303 0.0496829 0.158089 0.0293465 -0.0016768 0.0490308 0.137642 0.0515379 0.027194 0.0775523 0.035949 0.1807219 -0.0472213 0.066781 -0.0359613 0.0437834 0.0574671 -0.0038668 -0.0838496 0.0066391 0.189149 -0.0215011 -0.0787935 -0.0259783 0.0236417 0.0941705 -0.0113648 -0.0490736 0.0008534 0.152588 -0.0486704 -0.0526458 -0.0325225 0.0731141 -0.0368861 0.0352901 0.0141779 0.010191 0.1741094 -0.0157499 0.0096801 -0.0220034 0.1374449 0.0520382 0.0265537 0.0483604 0.0407296 0.1207161 -0.0652898 0.0939458 -0.0656448 -0.0113594 482.4262379|-44.7266589|272.9593642|5.492902|-13.2619732|366.5032153 0.000021675 0.000009688 0.000001223 -0.000018564 0.000014320 0.000024302 -0.000021482 0.000003049 -0.000069968 -0.000044873 -0.000142700 0.000013670 -0.000033622 0.000028807 0.000114367 0.000040707 -0.000040456 0.000067712 0.000034320 0.000057667 -0.000031454 -0.000051365 0.000031935 0.000004806 -0.000014643 -0.000006404 0.000006822 0.000021621 0.000009451 -0.000019216 -0.000005255 0.000001807 -0.000002832 -0.000020831 0.000006595 -0.000035536 0.000006642 0.000000038 0.000007815 -0.000034052 -0.000005802 0.000004015 0.000033606 0.000051289 0.000066164 -0.000087391 0.000011735 -0.000002398 0.000033258 -0.000010130 -0.000002280 0.000049963 0.000000857 -0.000012405 -0.000072249 0.000013451 0.000011892 0.000023845 -0.000020865 0.000020243 0.000113379 -0.000062357 -0.000137255 -0.000001641 0.000034829 0.000001923 0.000000526 -0.000004824 -0.000025418 -0.000017830 0.000010578 -0.000000173 -0.000000209 -0.000006915 0.000000895 0.000041691 0.000038021 -0.000007259 0.000012077 -0.000005007 0.000000078 0.000000756 -0.000004385 0.000008047 0.000005548 -0.000002916 -0.000001508 0.000004170 -0.000001613 0.000007571 -0.000012872 0.000001724 0.000001121 -0.000012075 -0.000008275 -0.000002673 0.000011898 0.000000575 -0.000010720 -0.000002287 -0.000008966 0.000000156 -0.000004441 0.000005197 -0.000001730 331.1113999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;4;5;3;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0Cl0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.8492,-.937,-.1148;2.7098,1.9351,.6657;.6552,1.6979,-2.8641;1.6431,-.0264,-1.805;.3664,2.419,1.7223;1.1558,-1.51,.1481;2.051,-.8987,-.7495;-.3213,-1.3739,.0686;1.7007,-2.3167,1.1617;3.4236,-1.1546,-.6629;-1.0619,-1.0995,1.2256;-1.0071,-1.5435,-1.1417;3.0663,-2.555,1.2579;3.9338,-1.9836,.327;.8842,1.095,-1.8056;.2619,1.6031,-.5395;-2.447,-.9758,1.1811;-2.3919,-1.42,-1.2039;-3.0941,-1.1292,-.039;-1.1196,1.8158,-.5445;.9439,1.9688,.6251;-1.7482,2.2895,.5973;-.9684,2.5538,1.7158;1.0252,-2.7938,1.8619;4.0882,-.6736,-1.3713;2.0869,-.2008,-2.7013;-.5512,-.9492,2.1689;-.4593,-1.7711,-2.0473;3.4483,-3.196,2.0439;5.0002,-2.1688,.3793;-3.007,-.7415,2.0772;-2.913,-1.5469,-2.1441;-1.6871,1.5755,-1.4343;-2.8198,2.4361,.6277;-1.4172,2.8994,2.6397; Gaussian 16 12-Jan-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 99 C1[X(C18H12Cl2N2O)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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 0 331.1113999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;4;5;3;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0Cl0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.8492,-.937,-.1148;2.7098,1.9351,.6657;.6552,1.6979,-2.8641;1.6431,-.0264,-1.805;.3664,2.419,1.7223;1.1558,-1.51,.1481;2.051,-.8987,-.7495;-.3213,-1.3739,.0686;1.7007,-2.3167,1.1617;3.4236,-1.1546,-.6629;-1.0619,-1.0995,1.2256;-1.0071,-1.5435,-1.1417;3.0663,-2.555,1.2579;3.9338,-1.9836,.327;.8842,1.095,-1.8056;.2619,1.6031,-.5395;-2.447,-.9758,1.1811;-2.3919,-1.42,-1.2039;-3.0941,-1.1292,-.039;-1.1196,1.8158,-.5445;.9439,1.9688,.6251;-1.7482,2.2895,.5973;-.9684,2.5538,1.7158;1.0252,-2.7938,1.8619;4.0882,-.6736,-1.3713;2.0869,-.2008,-2.7013;-.5512,-.9493,2.1689;-.4593,-1.7711,-2.0473;3.4483,-3.196,2.0439;5.0002,-2.1688,.3793;-3.007,-.7415,2.0772;-2.913,-1.5469,-2.1441;-1.6871,1.5755,-1.4343;-2.8198,2.4361,.6277;-1.4172,2.8994,2.6397; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/boscalid/water/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction boscalid CONF1 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 35 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 617 A 594 A 594 958 617 88 88 2177.6049272732 35 35 35 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 -0.0495261006 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 8.123771 0.000000 6.693239 4.091052 0.000000 6.770184 3.330137 2.251797 0.000000 6.468445 2.615718 4.651718 4.478005 0.000000 6.037909 3.814606 4.428766 2.500639 4.305644 0.000000 6.929441 3.235311 3.627949 1.428809 4.467187 1.407438 0.000000 4.552626 4.526938 4.357750 3.030666 4.194586 1.485392 2.554004 0.000000 6.814194 4.397892 5.780695 3.748363 4.951921 1.405389 2.405436 2.484330 0.000000 8.293718 3.438173 4.543751 2.397388 5.273219 2.434537 1.398858 3.821895 2.765487 0.000000 4.020770 4.873152 5.243969 4.201562 3.829792 2.499465 3.692107 1.400878 3.019463 4.867099 0.000000 4.022857 5.402057 4.029478 3.124945 5.078460 2.518446 3.149901 1.401357 3.638053 4.473412 2.409115 0.000000 8.194892 4.542986 6.394635 4.219155 5.678576 2.444170 2.793553 3.779533 1.389568 2.403847 4.377327 4.834639 0.000000 8.856110 4.119320 5.872428 3.691025 5.835774 2.823794 2.425003 4.306263 2.407156 1.388345 5.152240 5.173330 1.394896 0.000000 6.313414 3.185231 1.239478 1.354052 3.803595 3.267478 2.540024 3.325833 4.594652 3.579794 4.217947 3.313535 5.241110 4.829674 0.000000 5.723287 2.748565 2.359529 2.482883 2.406739 3.311067 3.082929 3.093991 4.508755 4.197211 3.488887 3.445923 5.327792 5.205582 1.499483 0.000000 2.729753 5.943951 5.756362 5.152390 4.442168 3.785784 4.895460 2.432070 4.359048 6.155948 1.391319 2.791197 5.735470 6.516074 4.930028 4.116960 0.000000 2.730841 6.385810 4.665004 4.310969 5.559598 3.797576 4.496412 2.430786 4.811343 5.846577 2.788157 1.391643 6.094274 6.532641 4.173712 4.077180 2.426652 0.000000 1.767188 6.600829 5.480032 5.174544 5.259970 4.270963 5.199073 2.785686 5.083455 6.547499 2.393712 2.396441 6.454838 7.089076 4.888205 4.356473 1.389600 1.390912 0.000000 4.655342 4.017822 2.923102 3.551801 2.776784 4.088720 4.178967 3.344775 5.286037 5.429362 3.411087 3.413808 6.314604 6.382137 2.474918 1.397813 3.540108 3.538896 3.581469 0.000000 6.523150 1.766628 3.511509 3.221055 1.319178 3.517743 3.367215 3.617249 4.384764 4.190891 3.714681 4.389114 5.036879 4.964852 2.583627 1.398212 4.525279 5.094779 5.132666 2.376845 0.000000 4.531431 4.472586 4.255344 4.757740 2.398765 4.803256 5.139418 3.966976 5.781915 6.340195 3.514493 4.273815 6.861887 7.114634 3.759069 2.409188 3.389889 4.173647 3.728800 1.386831 2.711332 0.000000 5.531523 3.874850 4.933983 5.086642 1.341610 4.846049 5.207213 4.308064 5.581439 6.220961 3.687286 4.995458 6.525967 6.822619 4.237989 2.739317 3.863940 5.132456 4.600260 2.382530 2.277932 1.388883 0.000000 6.470120 5.160512 6.530448 4.635380 5.256152 2.145320 3.385746 2.654208 1.083631 3.848887 2.762437 3.835971 2.141939 3.387094 5.347232 5.067750 3.977966 4.791907 4.832428 5.624836 4.921281 5.927139 5.708971 0.000000 9.029117 3.585356 4.431433 2.566245 5.743433 3.406983 2.141822 4.691194 3.849202 1.083985 5.783499 5.174167 3.390771 2.150447 3.685407 4.529464 7.022469 6.525091 7.319031 5.831146 4.566678 6.835198 6.746558 4.932692 0.000000 7.439177 4.035663 2.383528 1.015230 5.421462 3.271108 2.073131 3.853301 4.421435 2.617535 5.113043 3.715995 4.709279 3.969912 1.981902 3.355340 6.019156 4.877351 5.898548 4.358955 4.132597 5.638370 6.036050 5.354810 2.448986 0.000000 4.867046 4.605730 5.813232 4.632375 3.519497 2.704047 3.910442 2.155153 2.820503 4.884693 1.083182 3.394239 4.061329 4.957569 4.694237 3.809356 2.137841 3.871105 3.372462 3.915470 3.624101 3.793739 3.556782 2.445707 5.842393 5.589190 0.000000 4.868370 5.580271 3.734107 2.742784 5.696461 2.737933 2.957555 2.157248 3.906502 4.168120 3.394968 1.082649 4.895778 4.998177 3.174620 3.765570 3.873782 2.137646 3.374541 3.944705 4.806039 5.014447 5.755483 4.304780 4.726676 3.062209 4.296557 0.000000 8.866274 5.364013 7.472587 5.302784 6.413282 3.419440 3.877245 4.629407 2.146086 3.390376 5.040483 5.720955 1.083756 2.157142 6.309180 6.313364 6.358296 6.914474 7.170282 7.258337 5.912742 7.693345 7.257758 2.463038 4.293705 5.774231 4.589063 5.834157 0.000000 9.938351 4.708443 6.659525 4.542166 6.657589 3.907314 3.403631 5.389437 3.394218 2.144865 6.213526 6.228326 2.158984 1.083613 5.689225 6.125567 7.584598 7.596693 8.171466 7.360839 5.799423 8.091046 7.727407 4.288303 2.476299 4.674435 5.958829 5.987695 2.496868 0.000000 2.870021 6.468162 6.616516 6.099688 4.636214 4.651916 5.796432 3.412865 5.047891 7.002192 2.153335 3.873458 6.390944 7.264981 5.795666 4.798938 1.082336 3.406506 2.153188 4.120048 5.006400 3.600202 3.891681 4.529489 7.889147 7.005310 2.466241 4.956045 6.906241 8.308686 0.000000 2.870337 7.185719 4.876367 4.815038 6.436826 4.670141 5.196784 3.412188 5.727739 6.519177 3.870617 2.153433 6.952830 7.292161 4.638179 4.751591 3.405996 1.082473 2.153827 4.133132 5.908005 4.857018 5.957899 5.754298 7.097648 5.207835 4.953552 2.465807 7.792632 8.329026 4.298536 0.000000 4.248829 4.885885 2.746919 3.713969 3.859149 4.483955 4.534794 3.580959 5.776259 5.845294 3.823839 3.205622 6.848635 6.882130 2.642009 2.144805 3.731886 3.085884 3.352884 1.082433 3.364236 2.154374 3.375975 6.108347 6.198105 4.359309 4.543995 3.617064 7.825431 7.875809 4.409224 3.428676 0.000000 4.005960 5.552307 4.981217 5.647906 3.369021 5.621922 6.061544 4.590344 6.580885 7.316960 3.993527 4.717315 7.742968 8.076770 4.630160 3.398929 3.476497 4.290321 3.637410 2.156175 3.792580 1.081930 2.150707 6.607432 7.834930 6.489268 4.356861 5.516148 8.544855 9.078417 3.497577 4.853411 2.505066 0.000000 5.838197 4.675263 6.002480 6.138507 2.062388 5.680739 6.159647 5.106197 6.254028 7.125676 4.256490 5.848606 7.194528 7.604264 5.320958 3.821878 4.266739 5.863485 5.120263 3.376625 3.240292 2.157024 1.083676 6.243598 7.691810 7.100435 3.972877 6.685777 7.821878 8.483985 4.012473 6.700170 4.292246 2.496051 0.000000 C18H12Cl2N2O 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 0 331.1113999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;4;5;3;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0Cl0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.9193,-.7056,.0471;-2.7743,1.8173,-.615;-.6834,1.5969,2.8945;-1.5958,-.1477,1.8015;-.4651,2.4379,-1.6754;-1.0531,-1.5602,-.1894;-1.9697,-1.0138,.7284;.4162,-1.3552,-.1165;-1.5667,-2.3683,-1.2182;-3.329,-1.3333,.6449;1.1338,-1.0187,-1.2716;1.1188,-1.5198,1.0848;-2.92,-2.6697,-1.3109;-3.8066,-2.1625,-.361;-.8914,1.0085,1.8235;-.3041,1.5754,.5657;2.5117,-.8295,-1.2334;2.4965,-1.3314,1.1407;3.1749,-.9801,-.0216;1.0657,1.854,.5665;-1.0119,1.9349,-.5853;1.662,2.3839,-.5679;.8617,2.6364,-1.6746;-.8745,-2.7959,-1.9339;-4.0104,-.9014,1.3689;-2.0237,-.3641,2.6963;.6092,-.8711,-2.2077;.5896,-1.7946,1.9884;-3.277,-3.3098,-2.1093;-4.8633,-2.3974,-.4106;3.0529,-.5477,-2.1274;3.0304,-1.455,2.0742;1.6509,1.6206,1.4467;2.725,2.5825,-.6018;1.2862,3.0247,-2.593; 0.3494389 0.1931481 0.1634351 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= 594 RedAO= T EigKep= 1.16D-06 NBF= 594 NBsUse= 590 1.00D-06 EigRej= 8.42D-07 NBFU= 590 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= 611 610 610 611 611 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -1798.62160079849 -1798.62160080 1 1.792681370553e+03 -8.584580681823e+03 2.815714107386e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774095868 LenY= 3773714562 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. PT842.200S 2022-01-12T09:58:19.000 -101.56268 -101.55879 -19.11557 -14.36311 -14.33687 -10.30624 -10.28522 -10.24131 -10.23194 -10.22535 -10.21805 -10.20702 -10.20024 -10.19685 -10.19112 -10.18872 -10.18800 -10.18578 -10.18485 -10.18243 -10.18193 -10.18073 -10.17917 -9.47794 -9.47345 -7.24234 -7.23782 -7.23289 -7.23232 -7.22842 -7.22804 -1.06465 -0.98401 -0.95549 -0.89877 -0.86885 -0.86781 -0.84481 -0.83289 -0.78203 -0.77227 -0.76455 -0.75588 -0.72484 -0.68251 -0.64373 -0.64059 -0.63522 -0.61807 -0.60754 -0.58577 -0.55732 -0.53530 -0.52152 -0.51960 -0.50333 -0.48897 -0.48645 -0.46865 -0.46339 -0.45896 -0.44723 -0.44240 -0.43733 -0.43526 -0.43332 -0.42499 -0.42188 -0.40391 -0.39469 -0.38814 -0.38421 -0.37050 -0.36146 -0.35574 -0.35254 -0.34041 -0.33233 -0.32225 -0.31537 -0.30659 -0.29952 -0.28706 -0.28107 -0.27153 -0.26358 -0.25274 -0.23587 -0.06156 -0.04859 -0.04453 -0.02820 -0.02507 -0.00480 0.00004 0.00201 0.00678 0.01179 0.01860 0.01950 0.02194 0.03393 0.03543 0.04078 0.04366 0.04642 0.05389 0.05616 0.05952 0.06616 0.06921 0.07159 0.07302 0.08321 0.08698 0.09009 0.09067 0.09776 0.10147 0.10278 0.10937 0.11212 0.11431 0.11666 0.11870 0.12217 0.12746 0.13243 0.13300 0.13397 0.13846 0.14494 0.14702 0.14869 0.15385 0.15498 0.15797 0.15990 0.16366 0.16396 0.16840 0.17507 0.17769 0.18168 0.18367 0.18881 0.18998 0.19065 0.19644 0.19984 0.20177 0.20444 0.20673 0.20716 0.20993 0.21118 0.21512 0.21655 0.22115 0.22355 0.22689 0.22817 0.23137 0.23464 0.23789 0.24067 0.24349 0.24431 0.24864 0.25278 0.25402 0.25650 0.25853 0.26188 0.26260 0.26612 0.26852 0.27063 0.27428 0.27763 0.27986 0.28597 0.28799 0.29069 0.29513 0.29562 0.29805 0.30310 0.30560 0.30650 0.30977 0.31304 0.31767 0.31941 0.32269 0.32334 0.32862 0.33063 0.33327 0.33773 0.34465 0.34969 0.35164 0.35967 0.36122 0.36689 0.36930 0.37609 0.38585 0.38930 0.39687 0.40237 0.41103 0.42513 0.43041 0.44768 0.45271 0.45985 0.46818 0.47362 0.48925 0.49953 0.50245 0.52118 0.52589 0.53006 0.54134 0.54572 0.55125 0.55235 0.56003 0.56326 0.56595 0.57261 0.57709 0.58311 0.59088 0.59186 0.60125 0.60722 0.61167 0.61830 0.62344 0.62720 0.63124 0.63771 0.64252 0.65482 0.65696 0.65930 0.66812 0.67068 0.67642 0.68341 0.69115 0.69453 0.69762 0.70124 0.70473 0.70933 0.71491 0.72220 0.72479 0.72767 0.73595 0.73751 0.73981 0.74859 0.75362 0.75517 0.76207 0.76600 0.76836 0.77443 0.78330 0.78915 0.79456 0.80523 0.80961 0.81493 0.82202 0.82719 0.83072 0.84097 0.84348 0.85319 0.85410 0.85944 0.86585 0.86893 0.87962 0.88037 0.88338 0.88979 0.90232 0.90890 0.91417 0.91848 0.92811 0.93614 0.94121 0.95279 0.95555 0.95714 0.96201 0.96886 0.97648 0.98013 0.98671 0.99835 1.00222 1.00868 1.01761 1.02076 1.03901 1.04670 1.04840 1.05141 1.06618 1.07269 1.07404 1.07686 1.08708 1.08950 1.10220 1.11602 1.11982 1.12948 1.13619 1.15244 1.15575 1.16224 1.16799 1.18413 1.19801 1.20739 1.21170 1.23782 1.24723 1.25370 1.27306 1.28114 1.29327 1.30199 1.30793 1.31441 1.32626 1.33785 1.34551 1.36505 1.38709 1.41449 1.45267 1.47718 1.49064 1.50383 1.51194 1.51787 1.52777 1.53174 1.54076 1.54689 1.55700 1.56346 1.57046 1.57770 1.58055 1.58436 1.59366 1.60160 1.60819 1.61720 1.62524 1.64187 1.65347 1.66584 1.67428 1.67762 1.68680 1.69509 1.70169 1.71027 1.72954 1.73176 1.74946 1.75333 1.76107 1.76608 1.78447 1.78859 1.79291 1.81049 1.81734 1.82484 1.83292 1.84511 1.85283 1.87732 1.89214 1.89632 1.91143 1.91676 1.92750 1.93633 1.94004 1.95059 1.95615 1.95857 1.96015 1.96436 1.98417 1.98681 1.99127 1.99987 2.00300 2.01594 2.01831 2.03335 2.03852 2.04655 2.07254 2.07855 2.08992 2.09971 2.11726 2.12507 2.13723 2.15273 2.17844 2.18993 2.20830 2.23062 2.24668 2.27003 2.28290 2.30313 2.31596 2.32457 2.33261 2.33596 2.36022 2.37847 2.39907 2.41276 2.41499 2.42548 2.44031 2.45308 2.45779 2.46592 2.47029 2.48189 2.49838 2.53045 2.55096 2.57017 2.57397 2.58935 2.62602 2.63888 2.65062 2.65938 2.68431 2.69363 2.70139 2.72018 2.72540 2.73774 2.74926 2.75224 2.76125 2.76477 2.76966 2.77380 2.77939 2.79547 2.79905 2.80717 2.81672 2.82288 2.83702 2.84725 2.85431 2.86119 2.87342 2.87795 2.88186 2.89359 2.89871 2.90415 2.91072 2.91570 2.92882 2.94203 2.94946 2.95822 2.97050 2.99549 3.00301 3.01092 3.03036 3.03582 3.06270 3.08784 3.10286 3.12075 3.12693 3.16209 3.18320 3.19331 3.22210 3.23379 3.26448 3.28269 3.30904 3.33686 3.35619 3.37600 3.40418 3.41798 3.43191 3.47002 3.48445 3.50445 3.53189 3.55032 3.56599 3.57994 3.61041 3.62523 3.65057 3.68970 3.73351 3.76763 3.86709 3.90554 3.95369 3.96773 3.99314 4.02680 4.04403 4.04653 4.05110 4.10723 4.15685 4.17439 4.18934 4.19333 4.39386 4.44679 4.47950 4.78087 4.82837 4.85730 5.08130 5.13226 5.19698 5.21321 5.78200 9.78705 9.84952 23.57162 23.67497 23.73217 23.85423 23.90093 23.93636 23.96033 23.97981 23.98100 24.01020 24.02589 24.06110 24.08134 24.09843 24.10367 24.14087 24.17329 24.19097 25.90652 26.01631 26.15097 26.33013 26.68763 26.78376 35.63756 35.65696 50.01136 215.78126 215.85498 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 Cl Cl O N N C 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 0.370232 0.167707 -0.405479 -0.325620 0.018334 0.894647 0.705821 1.015799 -0.524670 -0.374972 -0.713172 -0.710782 -0.397686 -0.351782 -0.307953 1.111015 -0.826389 -0.757016 0.588952 -0.008159 -1.063446 -0.193115 -0.234931 0.166641 0.169151 0.375743 0.174117 0.176383 0.167854 0.169911 0.181169 0.181560 0.187522 0.185618 0.186995 0.00000 0.0806 -4.4923 -1.9639 4.9035 -141.5331 -153.2972 -149.7432 19.9106 -6.9933 -7.0729 6.6581 -5.1061 -1.5520 19.9106 -6.9933 -7.0729 -100.3192 -0.6460 -33.3647 15.9470 -4.6996 17.7465 18.7888 -52.7265 -24.5661 -18.9965 -5342.8536 -2783.2088 -1512.8595 205.0009 -53.2186 76.0851 12.5651 -39.9303 -108.7701 -1319.0066 -1055.9750 -709.5976 11.0704 16.1362 66.4663 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS28 APULGAR 2022-01-12T00:00:00.000 0 Wavefunction boscalid CONF1water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1798.6216008 RMSD=5.226e-09 Dipole=0.0481397,-1.7847116,0.7309559 Quadrupole=6.4232527,-5.4273022,-0.9959505,-14.2160467,-5.7338299,4.8076942 PG=C01 [X(C18H12Cl2N2O1)] 0 -4.8491573823 -0.9370488932 -0.1148335743 0 2.7097687939 1.9350646151 0.6657185198 0 0.655227108 1.6979010372 -2.8640577844 0 1.6430908037 -0.0263980641 -1.8050459733 0 0.3664165998 2.419046913 1.7223366672 0 1.1557557844 -1.5099767356 0.148078163 0 2.0510486261 -0.8987282793 -0.7495339801 0 -0.3212546871 -1.373934515 0.0685674818 0 1.7006794373 -2.3166637843 1.1617013746 0 3.4235699639 -1.15463389 -0.6629221565 0 -1.06187492 -1.0995485606 1.2255694238 0 -1.0071209363 -1.5434906195 -1.1416554352 0 3.0662642852 -2.5550249449 1.2579419497 0 3.9337912144 -1.9835902954 0.3270310709 0 0.8841977026 1.0950021031 -1.8055729743 0 0.2619218057 1.6031407454 -0.5394697912 0 -2.4469646872 -0.9757788215 1.1811302133 0 -2.3918757436 -1.4199891762 -1.2038818546 0 -3.0940829713 -1.129185706 -0.0389898536 0 -1.1196121394 1.8157918573 -0.5444516341 0 0.9439316053 1.9688358238 0.625059268 0 -1.7482240514 2.289540077 0.5973491204 0 -0.9683926197 2.5538022511 1.7158413985 0 1.0251516093 -2.7937959811 1.8618887061 0 4.0882210548 -0.6735841582 -1.3713386127 0 2.0869350316 -0.2007646315 -2.7013108419 0 -0.551194522 -0.9492495551 2.1689136702 0 -0.4592949548 -1.7711471738 -2.0472979654 0 3.4483026768 -3.1960013873 2.0438949164 0 5.0001833164 -2.1687648976 0.3793231534 0 -3.0069557168 -0.7414750353 2.0772117799 0 -2.9129722949 -1.5468862253 -2.1441494323 0 -1.6870911861 1.5754829862 -1.4343286537 0 -2.8197565032 2.4360729285 0.6276626019 0 -1.4171562459 2.8994156122 2.6397003716 Gaussian 16 12-Jan-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 99 C1[X(C18H12Cl2N2O)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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 0 331.1113999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;4;5;3;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0Cl0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.8492,-.937,-.1148;2.7098,1.9351,.6657;.6552,1.6979,-2.8641;1.6431,-.0264,-1.805;.3664,2.419,1.7223;1.1558,-1.51,.1481;2.051,-.8987,-.7495;-.3213,-1.3739,.0686;1.7007,-2.3167,1.1617;3.4236,-1.1546,-.6629;-1.0619,-1.0995,1.2256;-1.0071,-1.5435,-1.1417;3.0663,-2.555,1.2579;3.9338,-1.9836,.327;.8842,1.095,-1.8056;.2619,1.6031,-.5395;-2.447,-.9758,1.1811;-2.3919,-1.42,-1.2039;-3.0941,-1.1292,-.039;-1.1196,1.8158,-.5445;.9439,1.9688,.6251;-1.7482,2.2895,.5973;-.9684,2.5538,1.7158;1.0252,-2.7938,1.8619;4.0882,-.6736,-1.3713;2.0869,-.2008,-2.7013;-.5512,-.9493,2.1689;-.4593,-1.7711,-2.0473;3.4483,-3.196,2.0439;5.0002,-2.1688,.3793;-3.007,-.7415,2.0772;-2.913,-1.5469,-2.1441;-1.6871,1.5755,-1.4343;-2.8198,2.4361,.6277;-1.4172,2.8994,2.6397; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/boscalid/water/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 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 boscalid CONF1 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 35 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 617 A 594 A 594 958 617 88 88 2177.6049272732 35 35 35 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 -0.0495261006 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 8.123771 0.000000 6.693239 4.091052 0.000000 6.770184 3.330137 2.251797 0.000000 6.468445 2.615718 4.651718 4.478005 0.000000 6.037909 3.814606 4.428766 2.500639 4.305644 0.000000 6.929441 3.235311 3.627949 1.428809 4.467187 1.407438 0.000000 4.552626 4.526938 4.357750 3.030666 4.194586 1.485392 2.554004 0.000000 6.814194 4.397892 5.780695 3.748363 4.951921 1.405389 2.405436 2.484330 0.000000 8.293718 3.438173 4.543751 2.397388 5.273219 2.434537 1.398858 3.821895 2.765487 0.000000 4.020770 4.873152 5.243969 4.201562 3.829792 2.499465 3.692107 1.400878 3.019463 4.867099 0.000000 4.022857 5.402057 4.029478 3.124945 5.078460 2.518446 3.149901 1.401357 3.638053 4.473412 2.409115 0.000000 8.194892 4.542986 6.394635 4.219155 5.678576 2.444170 2.793553 3.779533 1.389568 2.403847 4.377327 4.834639 0.000000 8.856110 4.119320 5.872428 3.691025 5.835774 2.823794 2.425003 4.306263 2.407156 1.388345 5.152240 5.173330 1.394896 0.000000 6.313414 3.185231 1.239478 1.354052 3.803595 3.267478 2.540024 3.325833 4.594652 3.579794 4.217947 3.313535 5.241110 4.829674 0.000000 5.723287 2.748565 2.359529 2.482883 2.406739 3.311067 3.082929 3.093991 4.508755 4.197211 3.488887 3.445923 5.327792 5.205582 1.499483 0.000000 2.729753 5.943951 5.756362 5.152390 4.442168 3.785784 4.895460 2.432070 4.359048 6.155948 1.391319 2.791197 5.735470 6.516074 4.930028 4.116960 0.000000 2.730841 6.385810 4.665004 4.310969 5.559598 3.797576 4.496412 2.430786 4.811343 5.846577 2.788157 1.391643 6.094274 6.532641 4.173712 4.077180 2.426652 0.000000 1.767188 6.600829 5.480032 5.174544 5.259970 4.270963 5.199073 2.785686 5.083455 6.547499 2.393712 2.396441 6.454838 7.089076 4.888205 4.356473 1.389600 1.390912 0.000000 4.655342 4.017822 2.923102 3.551801 2.776784 4.088720 4.178967 3.344775 5.286037 5.429362 3.411087 3.413808 6.314604 6.382137 2.474918 1.397813 3.540108 3.538896 3.581469 0.000000 6.523150 1.766628 3.511509 3.221055 1.319178 3.517743 3.367215 3.617249 4.384764 4.190891 3.714681 4.389114 5.036879 4.964852 2.583627 1.398212 4.525279 5.094779 5.132666 2.376845 0.000000 4.531431 4.472586 4.255344 4.757740 2.398765 4.803256 5.139418 3.966976 5.781915 6.340195 3.514493 4.273815 6.861887 7.114634 3.759069 2.409188 3.389889 4.173647 3.728800 1.386831 2.711332 0.000000 5.531523 3.874850 4.933983 5.086642 1.341610 4.846049 5.207213 4.308064 5.581439 6.220961 3.687286 4.995458 6.525967 6.822619 4.237989 2.739317 3.863940 5.132456 4.600260 2.382530 2.277932 1.388883 0.000000 6.470120 5.160512 6.530448 4.635380 5.256152 2.145320 3.385746 2.654208 1.083631 3.848887 2.762437 3.835971 2.141939 3.387094 5.347232 5.067750 3.977966 4.791907 4.832428 5.624836 4.921281 5.927139 5.708971 0.000000 9.029117 3.585356 4.431433 2.566245 5.743433 3.406983 2.141822 4.691194 3.849202 1.083985 5.783499 5.174167 3.390771 2.150447 3.685407 4.529464 7.022469 6.525091 7.319031 5.831146 4.566678 6.835198 6.746558 4.932692 0.000000 7.439177 4.035663 2.383528 1.015230 5.421462 3.271108 2.073131 3.853301 4.421435 2.617535 5.113043 3.715995 4.709279 3.969912 1.981902 3.355340 6.019156 4.877351 5.898548 4.358955 4.132597 5.638370 6.036050 5.354810 2.448986 0.000000 4.867046 4.605730 5.813232 4.632375 3.519497 2.704047 3.910442 2.155153 2.820503 4.884693 1.083182 3.394239 4.061329 4.957569 4.694237 3.809356 2.137841 3.871105 3.372462 3.915470 3.624101 3.793739 3.556782 2.445707 5.842393 5.589190 0.000000 4.868370 5.580271 3.734107 2.742784 5.696461 2.737933 2.957555 2.157248 3.906502 4.168120 3.394968 1.082649 4.895778 4.998177 3.174620 3.765570 3.873782 2.137646 3.374541 3.944705 4.806039 5.014447 5.755483 4.304780 4.726676 3.062209 4.296557 0.000000 8.866274 5.364013 7.472587 5.302784 6.413282 3.419440 3.877245 4.629407 2.146086 3.390376 5.040483 5.720955 1.083756 2.157142 6.309180 6.313364 6.358296 6.914474 7.170282 7.258337 5.912742 7.693345 7.257758 2.463038 4.293705 5.774231 4.589063 5.834157 0.000000 9.938351 4.708443 6.659525 4.542166 6.657589 3.907314 3.403631 5.389437 3.394218 2.144865 6.213526 6.228326 2.158984 1.083613 5.689225 6.125567 7.584598 7.596693 8.171466 7.360839 5.799423 8.091046 7.727407 4.288303 2.476299 4.674435 5.958829 5.987695 2.496868 0.000000 2.870021 6.468162 6.616516 6.099688 4.636214 4.651916 5.796432 3.412865 5.047891 7.002192 2.153335 3.873458 6.390944 7.264981 5.795666 4.798938 1.082336 3.406506 2.153188 4.120048 5.006400 3.600202 3.891681 4.529489 7.889147 7.005310 2.466241 4.956045 6.906241 8.308686 0.000000 2.870337 7.185719 4.876367 4.815038 6.436826 4.670141 5.196784 3.412188 5.727739 6.519177 3.870617 2.153433 6.952830 7.292161 4.638179 4.751591 3.405996 1.082473 2.153827 4.133132 5.908005 4.857018 5.957899 5.754298 7.097648 5.207835 4.953552 2.465807 7.792632 8.329026 4.298536 0.000000 4.248829 4.885885 2.746919 3.713969 3.859149 4.483955 4.534794 3.580959 5.776259 5.845294 3.823839 3.205622 6.848635 6.882130 2.642009 2.144805 3.731886 3.085884 3.352884 1.082433 3.364236 2.154374 3.375975 6.108347 6.198105 4.359309 4.543995 3.617064 7.825431 7.875809 4.409224 3.428676 0.000000 4.005960 5.552307 4.981217 5.647906 3.369021 5.621922 6.061544 4.590344 6.580885 7.316960 3.993527 4.717315 7.742968 8.076770 4.630160 3.398929 3.476497 4.290321 3.637410 2.156175 3.792580 1.081930 2.150707 6.607432 7.834930 6.489268 4.356861 5.516148 8.544855 9.078417 3.497577 4.853411 2.505066 0.000000 5.838197 4.675263 6.002480 6.138507 2.062388 5.680739 6.159647 5.106197 6.254028 7.125676 4.256490 5.848606 7.194528 7.604264 5.320958 3.821878 4.266739 5.863485 5.120263 3.376625 3.240292 2.157024 1.083676 6.243598 7.691810 7.100435 3.972877 6.685777 7.821878 8.483985 4.012473 6.700170 4.292246 2.496051 0.000000 C18H12Cl2N2O 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 0 331.1113999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;4;5;3;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0Cl0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.9193,-.7056,.0471;-2.7743,1.8173,-.615;-.6834,1.5969,2.8945;-1.5958,-.1477,1.8015;-.4651,2.4379,-1.6754;-1.0531,-1.5602,-.1894;-1.9697,-1.0138,.7284;.4162,-1.3552,-.1165;-1.5667,-2.3683,-1.2182;-3.329,-1.3333,.6449;1.1338,-1.0187,-1.2716;1.1188,-1.5198,1.0848;-2.92,-2.6697,-1.3109;-3.8066,-2.1625,-.361;-.8914,1.0085,1.8235;-.3041,1.5754,.5657;2.5117,-.8295,-1.2334;2.4965,-1.3314,1.1407;3.1749,-.9801,-.0216;1.0657,1.854,.5665;-1.0119,1.9349,-.5853;1.662,2.3839,-.5679;.8617,2.6364,-1.6746;-.8745,-2.7959,-1.9339;-4.0104,-.9014,1.3689;-2.0237,-.3641,2.6963;.6092,-.8711,-2.2077;.5896,-1.7946,1.9884;-3.277,-3.3098,-2.1093;-4.8633,-2.3974,-.4106;3.0529,-.5477,-2.1274;3.0304,-1.455,2.0742;1.6509,1.6206,1.4467;2.725,2.5825,-.6018;1.2862,3.0247,-2.593; 0.3494389 0.1931481 0.1634351 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= 594 RedAO= T EigKep= 1.16D-06 NBF= 594 NBsUse= 590 1.00D-06 EigRej= 8.42D-07 NBFU= 590 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= 611 610 610 611 611 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -1798.62160079850 -1798.62160080 1 1.792681370553e+03 -8.584580681823e+03 2.815714107386e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774095868 LenY= 3773714562 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 4.0607 305.32 0.0164 0.000 88 89 0.70217 -1798.47237138 2 Singlet-A 4.4308 279.82 0.0436 0.000 87 89 -0.18607 88 90 0.63674 88 91 -0.21001 3 Singlet-A 4.5566 272.10 0.0535 0.000 87 89 0.50041 87 90 -0.11152 88 91 -0.45682 4 Singlet-A 4.6260 268.01 0.2445 0.000 87 89 0.41649 87 90 0.10752 88 90 0.26043 88 91 0.45354 5 Singlet-A 4.7479 261.13 0.0497 0.000 86 89 -0.37728 86 91 0.10127 87 90 0.37879 88 91 -0.15079 88 92 -0.24644 88 93 0.27007 6 Singlet-A 4.8029 258.14 0.0165 0.000 84 89 0.22229 86 89 0.46793 87 89 0.13485 87 90 0.19437 88 92 -0.32350 7 Singlet-A 4.8223 257.11 0.0362 0.000 84 89 0.20130 85 90 -0.16845 85 91 -0.16480 86 89 0.12390 86 90 -0.16777 87 90 0.25065 88 92 0.42292 88 93 0.25392 8 Singlet-A 4.8814 253.99 0.0237 0.000 83 89 0.23677 84 89 0.42577 85 89 -0.19462 86 89 -0.24808 86 90 -0.11293 86 91 0.10683 87 89 0.10119 87 91 -0.21543 88 93 -0.18564 9 Singlet-A 4.9891 248.51 0.0090 0.000 84 89 0.11744 85 89 -0.42035 87 90 -0.20729 87 91 0.46958 88 93 0.14181 10 Singlet-A 5.0267 246.65 0.0557 0.000 82 89 0.10061 83 89 0.17149 84 89 0.19585 85 89 0.49858 87 90 -0.27878 87 91 0.23738 PT37369.300S 2022-01-12T10:37:22.000 -101.56268 -101.55879 -19.11557 -14.36311 -14.33687 -10.30624 -10.28522 -10.24131 -10.23194 -10.22535 -10.21805 -10.20702 -10.20024 -10.19685 -10.19112 -10.18872 -10.18800 -10.18578 -10.18485 -10.18243 -10.18193 -10.18073 -10.17917 -9.47794 -9.47345 -7.24234 -7.23782 -7.23289 -7.23232 -7.22842 -7.22804 -1.06465 -0.98401 -0.95549 -0.89877 -0.86885 -0.86781 -0.84481 -0.83289 -0.78203 -0.77227 -0.76455 -0.75588 -0.72484 -0.68251 -0.64373 -0.64059 -0.63522 -0.61807 -0.60754 -0.58577 -0.55732 -0.53530 -0.52152 -0.51960 -0.50333 -0.48897 -0.48645 -0.46865 -0.46339 -0.45896 -0.44723 -0.44240 -0.43733 -0.43526 -0.43332 -0.42499 -0.42188 -0.40391 -0.39469 -0.38814 -0.38421 -0.37050 -0.36146 -0.35574 -0.35254 -0.34041 -0.33233 -0.32225 -0.31537 -0.30659 -0.29952 -0.28706 -0.28107 -0.27153 -0.26358 -0.25274 -0.23587 -0.06156 -0.04859 -0.04453 -0.02820 -0.02507 -0.00480 0.00004 0.00201 0.00678 0.01179 0.01860 0.01950 0.02194 0.03393 0.03543 0.04078 0.04366 0.04642 0.05389 0.05616 0.05952 0.06616 0.06921 0.07159 0.07302 0.08321 0.08698 0.09009 0.09067 0.09776 0.10147 0.10278 0.10937 0.11212 0.11431 0.11666 0.11870 0.12217 0.12746 0.13243 0.13300 0.13397 0.13846 0.14494 0.14702 0.14869 0.15385 0.15498 0.15797 0.15990 0.16366 0.16396 0.16840 0.17507 0.17769 0.18168 0.18367 0.18881 0.18998 0.19065 0.19644 0.19984 0.20177 0.20444 0.20673 0.20716 0.20993 0.21118 0.21512 0.21655 0.22115 0.22355 0.22689 0.22817 0.23137 0.23464 0.23789 0.24067 0.24349 0.24431 0.24864 0.25278 0.25402 0.25650 0.25853 0.26188 0.26260 0.26612 0.26852 0.27063 0.27428 0.27763 0.27986 0.28597 0.28799 0.29069 0.29513 0.29562 0.29805 0.30310 0.30560 0.30650 0.30977 0.31304 0.31767 0.31941 0.32269 0.32334 0.32862 0.33063 0.33327 0.33773 0.34465 0.34969 0.35164 0.35967 0.36122 0.36689 0.36930 0.37609 0.38585 0.38930 0.39687 0.40237 0.41103 0.42513 0.43041 0.44768 0.45271 0.45985 0.46818 0.47362 0.48925 0.49953 0.50245 0.52118 0.52589 0.53006 0.54134 0.54572 0.55125 0.55235 0.56003 0.56326 0.56595 0.57261 0.57709 0.58311 0.59088 0.59186 0.60125 0.60722 0.61167 0.61830 0.62344 0.62720 0.63124 0.63771 0.64252 0.65482 0.65696 0.65930 0.66812 0.67068 0.67642 0.68341 0.69115 0.69453 0.69762 0.70124 0.70473 0.70933 0.71491 0.72220 0.72479 0.72767 0.73595 0.73751 0.73981 0.74859 0.75362 0.75517 0.76207 0.76600 0.76836 0.77443 0.78330 0.78915 0.79456 0.80523 0.80961 0.81493 0.82202 0.82719 0.83072 0.84097 0.84348 0.85319 0.85410 0.85944 0.86585 0.86893 0.87962 0.88037 0.88338 0.88979 0.90232 0.90890 0.91417 0.91848 0.92811 0.93614 0.94121 0.95279 0.95555 0.95714 0.96201 0.96886 0.97648 0.98013 0.98671 0.99835 1.00222 1.00868 1.01761 1.02076 1.03901 1.04670 1.04840 1.05141 1.06618 1.07269 1.07404 1.07686 1.08708 1.08950 1.10220 1.11602 1.11982 1.12948 1.13619 1.15244 1.15575 1.16224 1.16799 1.18413 1.19801 1.20739 1.21170 1.23782 1.24723 1.25370 1.27306 1.28114 1.29327 1.30199 1.30793 1.31441 1.32626 1.33785 1.34551 1.36505 1.38709 1.41449 1.45267 1.47718 1.49064 1.50383 1.51194 1.51787 1.52777 1.53174 1.54076 1.54689 1.55700 1.56346 1.57046 1.57770 1.58055 1.58436 1.59366 1.60160 1.60819 1.61720 1.62524 1.64187 1.65347 1.66584 1.67428 1.67762 1.68680 1.69509 1.70169 1.71027 1.72954 1.73176 1.74946 1.75333 1.76107 1.76608 1.78447 1.78859 1.79291 1.81049 1.81734 1.82484 1.83292 1.84511 1.85283 1.87732 1.89214 1.89632 1.91143 1.91676 1.92750 1.93633 1.94004 1.95059 1.95615 1.95857 1.96015 1.96436 1.98417 1.98681 1.99127 1.99987 2.00300 2.01594 2.01831 2.03335 2.03852 2.04655 2.07254 2.07855 2.08992 2.09971 2.11726 2.12507 2.13723 2.15273 2.17844 2.18993 2.20830 2.23062 2.24668 2.27003 2.28290 2.30313 2.31596 2.32457 2.33261 2.33596 2.36022 2.37847 2.39907 2.41276 2.41499 2.42548 2.44031 2.45308 2.45779 2.46592 2.47029 2.48189 2.49838 2.53045 2.55096 2.57017 2.57397 2.58935 2.62602 2.63888 2.65062 2.65938 2.68431 2.69363 2.70139 2.72018 2.72540 2.73774 2.74926 2.75224 2.76125 2.76477 2.76966 2.77380 2.77939 2.79547 2.79905 2.80717 2.81672 2.82288 2.83702 2.84725 2.85431 2.86119 2.87342 2.87795 2.88186 2.89359 2.89871 2.90415 2.91072 2.91570 2.92882 2.94203 2.94946 2.95822 2.97050 2.99549 3.00301 3.01092 3.03036 3.03582 3.06270 3.08784 3.10286 3.12075 3.12693 3.16209 3.18320 3.19331 3.22210 3.23379 3.26448 3.28269 3.30904 3.33686 3.35619 3.37600 3.40418 3.41798 3.43191 3.47002 3.48445 3.50445 3.53189 3.55032 3.56599 3.57994 3.61041 3.62523 3.65057 3.68970 3.73351 3.76763 3.86709 3.90554 3.95369 3.96773 3.99314 4.02680 4.04403 4.04653 4.05110 4.10723 4.15685 4.17439 4.18934 4.19333 4.39386 4.44679 4.47950 4.78087 4.82837 4.85730 5.08130 5.13226 5.19698 5.21321 5.78200 9.78705 9.84952 23.57162 23.67497 23.73217 23.85423 23.90093 23.93636 23.96033 23.97981 23.98100 24.01020 24.02589 24.06110 24.08134 24.09843 24.10367 24.14087 24.17329 24.19097 25.90652 26.01631 26.15097 26.33013 26.68763 26.78376 35.63756 35.65696 50.01136 215.78126 215.85498 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 Cl Cl O N N C 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 0.370232 0.167707 -0.405479 -0.325620 0.018334 0.894647 0.705821 1.015799 -0.524670 -0.374972 -0.713172 -0.710782 -0.397686 -0.351782 -0.307953 1.111015 -0.826389 -0.757016 0.588952 -0.008159 -1.063446 -0.193115 -0.234931 0.166641 0.169151 0.375743 0.174117 0.176383 0.167854 0.169911 0.181169 0.181560 0.187522 0.185618 0.186995 -0.00000 0.0806 -4.4923 -1.9639 4.9035 -141.5331 -153.2972 -149.7432 19.9106 -6.9933 -7.0729 6.6581 -5.1061 -1.5520 19.9106 -6.9933 -7.0729 -100.3192 -0.6460 -33.3647 15.9470 -4.6996 17.7465 18.7888 -52.7265 -24.5661 -18.9965 -5342.8536 -2783.2088 -1512.8595 205.0009 -53.2186 76.0851 12.5651 -39.9303 -108.7701 -1319.0066 -1055.9750 -709.5976 11.0704 16.1362 66.4663 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS28 APULGAR 2022-01-12T00:00:00.000 0 Electronic spectrum boscalid CONF1 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1798.6216008 RMSD=7.553e-09 PG=C01 [X(C18H12Cl2N2O1)] 0 -4.8491573823 -0.9370488932 -0.1148335743 0 2.7097687939 1.9350646151 0.6657185198 0 0.655227108 1.6979010372 -2.8640577844 0 1.6430908037 -0.0263980641 -1.8050459733 0 0.3664165998 2.419046913 1.7223366672 0 1.1557557844 -1.5099767356 0.148078163 0 2.0510486261 -0.8987282793 -0.7495339801 0 -0.3212546871 -1.373934515 0.0685674818 0 1.7006794373 -2.3166637843 1.1617013746 0 3.4235699639 -1.15463389 -0.6629221565 0 -1.06187492 -1.0995485606 1.2255694238 0 -1.0071209363 -1.5434906195 -1.1416554352 0 3.0662642852 -2.5550249449 1.2579419497 0 3.9337912144 -1.9835902954 0.3270310709 0 0.8841977026 1.0950021031 -1.8055729743 0 0.2619218057 1.6031407454 -0.5394697912 0 -2.4469646872 -0.9757788215 1.1811302133 0 -2.3918757436 -1.4199891762 -1.2038818546 0 -3.0940829713 -1.129185706 -0.0389898536 0 -1.1196121394 1.8157918573 -0.5444516341 0 0.9439316053 1.9688358238 0.625059268 0 -1.7482240514 2.289540077 0.5973491204 0 -0.9683926197 2.5538022511 1.7158413985 0 1.0251516093 -2.7937959811 1.8618887061 0 4.0882210548 -0.6735841582 -1.3713386127 0 2.0869350316 -0.2007646315 -2.7013108419 0 -0.551194522 -0.9492495551 2.1689136702 0 -0.4592949548 -1.7711471738 -2.0472979654 0 3.4483026768 -3.1960013873 2.0438949164 0 5.0001833164 -2.1687648976 0.3793231534 0 -3.0069557168 -0.7414750353 2.0772117799 0 -2.9129722949 -1.5468862253 -2.1441494323 0 -1.6870911861 1.5754829862 -1.4343286537 0 -2.8197565032 2.4360729285 0.6276626019 0 -1.4171562459 2.8994156122 2.6397003716 Gaussian 16 12-Jan-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 99 C1[X(C18H12Cl2N2O)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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 0 331.1113999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;4;5;3;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0Cl0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.8492,-.937,-.1148;2.7098,1.9351,.6657;.6552,1.6979,-2.8641;1.6431,-.0264,-1.805;.3664,2.419,1.7223;1.1558,-1.51,.1481;2.051,-.8987,-.7495;-.3213,-1.3739,.0686;1.7007,-2.3167,1.1617;3.4236,-1.1546,-.6629;-1.0619,-1.0995,1.2256;-1.0071,-1.5435,-1.1417;3.0663,-2.555,1.2579;3.9338,-1.9836,.327;.8842,1.095,-1.8056;.2619,1.6031,-.5395;-2.447,-.9758,1.1811;-2.3919,-1.42,-1.2039;-3.0941,-1.1292,-.039;-1.1196,1.8158,-.5445;.9439,1.9688,.6251;-1.7482,2.2895,.5973;-.9684,2.5538,1.7158;1.0252,-2.7938,1.8619;4.0882,-.6736,-1.3713;2.0869,-.2008,-2.7013;-.5512,-.9493,2.1689;-.4593,-1.7711,-2.0473;3.4483,-3.196,2.0439;5.0002,-2.1688,.3793;-3.007,-.7415,2.0772;-2.913,-1.5469,-2.1441;-1.6871,1.5755,-1.4343;-2.8198,2.4361,.6277;-1.4172,2.8994,2.6397; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/boscalid/water/CONF #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point boscalid CONF1 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 35 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1159 A 1021 A 1021 1500 1159 88 88 2177.6049272732 35 35 35 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 -0.0495261006 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 8.123771 0.000000 6.693239 4.091052 0.000000 6.770184 3.330137 2.251797 0.000000 6.468445 2.615718 4.651718 4.478005 0.000000 6.037909 3.814606 4.428766 2.500639 4.305644 0.000000 6.929441 3.235311 3.627949 1.428809 4.467187 1.407438 0.000000 4.552626 4.526938 4.357750 3.030666 4.194586 1.485392 2.554004 0.000000 6.814194 4.397892 5.780695 3.748363 4.951921 1.405389 2.405436 2.484330 0.000000 8.293718 3.438173 4.543751 2.397388 5.273219 2.434537 1.398858 3.821895 2.765487 0.000000 4.020770 4.873152 5.243969 4.201562 3.829792 2.499465 3.692107 1.400878 3.019463 4.867099 0.000000 4.022857 5.402057 4.029478 3.124945 5.078460 2.518446 3.149901 1.401357 3.638053 4.473412 2.409115 0.000000 8.194892 4.542986 6.394635 4.219155 5.678576 2.444170 2.793553 3.779533 1.389568 2.403847 4.377327 4.834639 0.000000 8.856110 4.119320 5.872428 3.691025 5.835774 2.823794 2.425003 4.306263 2.407156 1.388345 5.152240 5.173330 1.394896 0.000000 6.313414 3.185231 1.239478 1.354052 3.803595 3.267478 2.540024 3.325833 4.594652 3.579794 4.217947 3.313535 5.241110 4.829674 0.000000 5.723287 2.748565 2.359529 2.482883 2.406739 3.311067 3.082929 3.093991 4.508755 4.197211 3.488887 3.445923 5.327792 5.205582 1.499483 0.000000 2.729753 5.943951 5.756362 5.152390 4.442168 3.785784 4.895460 2.432070 4.359048 6.155948 1.391319 2.791197 5.735470 6.516074 4.930028 4.116960 0.000000 2.730841 6.385810 4.665004 4.310969 5.559598 3.797576 4.496412 2.430786 4.811343 5.846577 2.788157 1.391643 6.094274 6.532641 4.173712 4.077180 2.426652 0.000000 1.767188 6.600829 5.480032 5.174544 5.259970 4.270963 5.199073 2.785686 5.083455 6.547499 2.393712 2.396441 6.454838 7.089076 4.888205 4.356473 1.389600 1.390912 0.000000 4.655342 4.017822 2.923102 3.551801 2.776784 4.088720 4.178967 3.344775 5.286037 5.429362 3.411087 3.413808 6.314604 6.382137 2.474918 1.397813 3.540108 3.538896 3.581469 0.000000 6.523150 1.766628 3.511509 3.221055 1.319178 3.517743 3.367215 3.617249 4.384764 4.190891 3.714681 4.389114 5.036879 4.964852 2.583627 1.398212 4.525279 5.094779 5.132666 2.376845 0.000000 4.531431 4.472586 4.255344 4.757740 2.398765 4.803256 5.139418 3.966976 5.781915 6.340195 3.514493 4.273815 6.861887 7.114634 3.759069 2.409188 3.389889 4.173647 3.728800 1.386831 2.711332 0.000000 5.531523 3.874850 4.933983 5.086642 1.341610 4.846049 5.207213 4.308064 5.581439 6.220961 3.687286 4.995458 6.525967 6.822619 4.237989 2.739317 3.863940 5.132456 4.600260 2.382530 2.277932 1.388883 0.000000 6.470120 5.160512 6.530448 4.635380 5.256152 2.145320 3.385746 2.654208 1.083631 3.848887 2.762437 3.835971 2.141939 3.387094 5.347232 5.067750 3.977966 4.791907 4.832428 5.624836 4.921281 5.927139 5.708971 0.000000 9.029117 3.585356 4.431433 2.566245 5.743433 3.406983 2.141822 4.691194 3.849202 1.083985 5.783499 5.174167 3.390771 2.150447 3.685407 4.529464 7.022469 6.525091 7.319031 5.831146 4.566678 6.835198 6.746558 4.932692 0.000000 7.439177 4.035663 2.383528 1.015230 5.421462 3.271108 2.073131 3.853301 4.421435 2.617535 5.113043 3.715995 4.709279 3.969912 1.981902 3.355340 6.019156 4.877351 5.898548 4.358955 4.132597 5.638370 6.036050 5.354810 2.448986 0.000000 4.867046 4.605730 5.813232 4.632375 3.519497 2.704047 3.910442 2.155153 2.820503 4.884693 1.083182 3.394239 4.061329 4.957569 4.694237 3.809356 2.137841 3.871105 3.372462 3.915470 3.624101 3.793739 3.556782 2.445707 5.842393 5.589190 0.000000 4.868370 5.580271 3.734107 2.742784 5.696461 2.737933 2.957555 2.157248 3.906502 4.168120 3.394968 1.082649 4.895778 4.998177 3.174620 3.765570 3.873782 2.137646 3.374541 3.944705 4.806039 5.014447 5.755483 4.304780 4.726676 3.062209 4.296557 0.000000 8.866274 5.364013 7.472587 5.302784 6.413282 3.419440 3.877245 4.629407 2.146086 3.390376 5.040483 5.720955 1.083756 2.157142 6.309180 6.313364 6.358296 6.914474 7.170282 7.258337 5.912742 7.693345 7.257758 2.463038 4.293705 5.774231 4.589063 5.834157 0.000000 9.938351 4.708443 6.659525 4.542166 6.657589 3.907314 3.403631 5.389437 3.394218 2.144865 6.213526 6.228326 2.158984 1.083613 5.689225 6.125567 7.584598 7.596693 8.171466 7.360839 5.799423 8.091046 7.727407 4.288303 2.476299 4.674435 5.958829 5.987695 2.496868 0.000000 2.870021 6.468162 6.616516 6.099688 4.636214 4.651916 5.796432 3.412865 5.047891 7.002192 2.153335 3.873458 6.390944 7.264981 5.795666 4.798938 1.082336 3.406506 2.153188 4.120048 5.006400 3.600202 3.891681 4.529489 7.889147 7.005310 2.466241 4.956045 6.906241 8.308686 0.000000 2.870337 7.185719 4.876367 4.815038 6.436826 4.670141 5.196784 3.412188 5.727739 6.519177 3.870617 2.153433 6.952830 7.292161 4.638179 4.751591 3.405996 1.082473 2.153827 4.133132 5.908005 4.857018 5.957899 5.754298 7.097648 5.207835 4.953552 2.465807 7.792632 8.329026 4.298536 0.000000 4.248829 4.885885 2.746919 3.713969 3.859149 4.483955 4.534794 3.580959 5.776259 5.845294 3.823839 3.205622 6.848635 6.882130 2.642009 2.144805 3.731886 3.085884 3.352884 1.082433 3.364236 2.154374 3.375975 6.108347 6.198105 4.359309 4.543995 3.617064 7.825431 7.875809 4.409224 3.428676 0.000000 4.005960 5.552307 4.981217 5.647906 3.369021 5.621922 6.061544 4.590344 6.580885 7.316960 3.993527 4.717315 7.742968 8.076770 4.630160 3.398929 3.476497 4.290321 3.637410 2.156175 3.792580 1.081930 2.150707 6.607432 7.834930 6.489268 4.356861 5.516148 8.544855 9.078417 3.497577 4.853411 2.505066 0.000000 5.838197 4.675263 6.002480 6.138507 2.062388 5.680739 6.159647 5.106197 6.254028 7.125676 4.256490 5.848606 7.194528 7.604264 5.320958 3.821878 4.266739 5.863485 5.120263 3.376625 3.240292 2.157024 1.083676 6.243598 7.691810 7.100435 3.972877 6.685777 7.821878 8.483985 4.012473 6.700170 4.292246 2.496051 0.000000 C18H12Cl2N2O 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 0 331.1113999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;4;5;3;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0Cl0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.9193,-.7056,.0471;-2.7743,1.8173,-.615;-.6834,1.5969,2.8945;-1.5958,-.1477,1.8015;-.4651,2.4379,-1.6754;-1.0531,-1.5602,-.1894;-1.9697,-1.0138,.7284;.4162,-1.3552,-.1165;-1.5667,-2.3683,-1.2182;-3.329,-1.3333,.6449;1.1338,-1.0187,-1.2716;1.1188,-1.5198,1.0848;-2.92,-2.6697,-1.3109;-3.8066,-2.1625,-.361;-.8914,1.0085,1.8235;-.3041,1.5754,.5657;2.5117,-.8295,-1.2334;2.4965,-1.3314,1.1407;3.1749,-.9801,-.0216;1.0657,1.854,.5665;-1.0119,1.9349,-.5853;1.662,2.3839,-.5679;.8617,2.6364,-1.6746;-.8745,-2.7959,-1.9339;-4.0104,-.9014,1.3689;-2.0237,-.3641,2.6963;.6092,-.8711,-2.2077;.5896,-1.7946,1.9884;-3.277,-3.3098,-2.1093;-4.8633,-2.3974,-.4106;3.0529,-.5477,-2.1274;3.0304,-1.455,2.0742;1.6509,1.6206,1.4467;2.725,2.5825,-.6018;1.2862,3.0247,-2.593; 0.3494389 0.1931481 0.1634351 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= 1021 RedAO= T EigKep= 1.10D-06 NBF= 1021 NBsUse= 1015 1.00D-06 EigRej= 8.73D-07 NBFU= 1015 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= 1146 1146 1146 1146 1146 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -1798.62540941133 -1798.69216390085 -0.066754489519 -1798.69199839955 0.000165501303 -1798.69255677050 -0.000558370949 -1798.69258675047 -0.000029979972 -1798.69259115291 -0.000004402440 -1798.69259210720 -0.000000954296 -1798.69259214673 -0.000000039521 -1798.69259215246 -0.000000005732 -1798.69259215287 -0.000000000417 -1798.69259215310 -0.000000000229 -1798.69259215293 0.000000000176 -1798.69259215 12 1.792375955758e+03 -8.584724110047e+03 2.816091959051e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3772158252 LenY= 3770813812 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. PT43950.600S 2022-01-12T11:23:13.000 -101.56088 -101.55683 -19.11413 -14.36118 -14.33509 -10.30280 -10.28249 -10.23917 -10.23003 -10.22319 -10.21554 -10.20489 -10.19845 -10.19522 -10.18905 -10.18684 -10.18615 -10.18400 -10.18313 -10.18071 -10.18036 -10.17916 -10.17754 -9.47628 -9.47164 -7.23993 -7.23530 -7.23161 -7.23105 -7.22698 -7.22661 -1.06068 -0.98036 -0.95276 -0.89597 -0.86622 -0.86517 -0.84248 -0.83026 -0.78009 -0.76997 -0.76268 -0.75383 -0.72292 -0.68008 -0.64155 -0.63844 -0.63345 -0.61626 -0.60555 -0.58386 -0.55528 -0.53332 -0.51955 -0.51764 -0.50147 -0.48730 -0.48450 -0.46714 -0.46166 -0.45713 -0.44540 -0.44124 -0.43552 -0.43368 -0.43175 -0.42353 -0.42023 -0.40331 -0.39329 -0.38638 -0.38319 -0.36909 -0.36016 -0.35420 -0.35203 -0.33988 -0.33167 -0.32141 -0.31428 -0.30585 -0.29855 -0.28628 -0.28018 -0.27102 -0.26275 -0.25218 -0.23518 -0.06086 -0.04846 -0.04464 -0.02848 -0.02498 -0.00539 -0.00107 0.00082 0.00581 0.01134 0.01695 0.01790 0.02100 0.03206 0.03401 0.03891 0.04117 0.04439 0.05227 0.05471 0.05757 0.06366 0.06650 0.07038 0.07122 0.08082 0.08488 0.08861 0.08942 0.09527 0.09818 0.09979 0.10639 0.10972 0.11268 0.11518 0.11571 0.12011 0.12429 0.12953 0.13042 0.13141 0.13581 0.14123 0.14245 0.14511 0.15161 0.15246 0.15326 0.15472 0.15867 0.16091 0.16302 0.17028 0.17259 0.17598 0.17903 0.18156 0.18422 0.18499 0.18995 0.19384 0.19514 0.19761 0.19999 0.20217 0.20261 0.20444 0.20792 0.21154 0.21530 0.21624 0.21789 0.22006 0.22208 0.22709 0.22938 0.23227 0.23459 0.23699 0.24041 0.24431 0.24459 0.24729 0.24849 0.25133 0.25432 0.25684 0.25798 0.26243 0.26522 0.26709 0.26777 0.27126 0.27451 0.27602 0.27878 0.28152 0.28517 0.28781 0.29233 0.29476 0.29520 0.30009 0.30128 0.30665 0.30679 0.31204 0.31274 0.31585 0.31836 0.32307 0.32808 0.33069 0.33708 0.33818 0.33984 0.34274 0.34451 0.35235 0.35523 0.35659 0.36313 0.36539 0.36660 0.37227 0.37561 0.37702 0.38151 0.38919 0.39451 0.40289 0.40604 0.40737 0.41073 0.41511 0.41848 0.42178 0.42914 0.43659 0.43704 0.44634 0.45274 0.45545 0.46065 0.46349 0.47089 0.47513 0.47873 0.48008 0.48100 0.48230 0.49174 0.49478 0.50101 0.50689 0.50979 0.51482 0.52025 0.52079 0.52194 0.52978 0.53667 0.53986 0.54133 0.54521 0.54937 0.55270 0.55442 0.55875 0.56201 0.56593 0.56786 0.57133 0.57306 0.57362 0.57936 0.58190 0.58466 0.58738 0.59041 0.59369 0.59432 0.59795 0.60277 0.60717 0.60824 0.61202 0.61418 0.61608 0.61847 0.62193 0.62683 0.62856 0.63185 0.63562 0.63655 0.64139 0.64654 0.65036 0.65471 0.65880 0.66405 0.66617 0.66720 0.67448 0.68152 0.68363 0.68853 0.69319 0.69973 0.70784 0.71177 0.71952 0.72163 0.72415 0.72728 0.73316 0.73862 0.74518 0.75008 0.75684 0.75900 0.76310 0.76736 0.76867 0.77803 0.78163 0.79050 0.79333 0.79478 0.80850 0.81207 0.81687 0.82080 0.82343 0.82597 0.82847 0.84677 0.85188 0.85720 0.86055 0.86342 0.86744 0.87096 0.87687 0.88209 0.88885 0.89563 0.90030 0.90824 0.91508 0.91760 0.92872 0.93002 0.94141 0.95289 0.95917 0.96168 0.96489 0.97452 0.98071 0.98480 0.98673 0.99871 1.01127 1.01697 1.02234 1.03026 1.03697 1.04080 1.04528 1.05255 1.06795 1.07232 1.07379 1.08140 1.08496 1.09047 1.09544 1.10009 1.10388 1.11126 1.11888 1.12432 1.12743 1.13131 1.13156 1.13465 1.14108 1.14752 1.14805 1.15515 1.16155 1.16497 1.16946 1.17602 1.17679 1.18212 1.18541 1.19106 1.19475 1.19889 1.20111 1.20694 1.21613 1.21736 1.22221 1.22575 1.23081 1.23468 1.23937 1.24332 1.24546 1.24922 1.25473 1.26339 1.26815 1.27271 1.27338 1.28365 1.28501 1.29005 1.29289 1.29695 1.30401 1.31292 1.31818 1.32373 1.32544 1.33140 1.33239 1.33852 1.34078 1.34572 1.34650 1.34946 1.35712 1.35812 1.35980 1.36367 1.37137 1.37888 1.38093 1.38413 1.38801 1.39377 1.39668 1.39991 1.40206 1.40785 1.41696 1.41891 1.42447 1.42730 1.43801 1.44352 1.44833 1.44911 1.45451 1.46664 1.47210 1.47347 1.47518 1.48166 1.48662 1.49151 1.50062 1.50260 1.50725 1.51471 1.52319 1.53440 1.54310 1.54411 1.55190 1.56565 1.57086 1.58046 1.59114 1.59289 1.59992 1.60428 1.61816 1.62607 1.63166 1.63453 1.64566 1.65177 1.66119 1.67015 1.67117 1.68182 1.68729 1.69602 1.70243 1.71307 1.71704 1.72084 1.73044 1.74166 1.74215 1.74730 1.76381 1.76657 1.77193 1.78122 1.79234 1.80210 1.80944 1.81669 1.82815 1.83503 1.84742 1.85027 1.86382 1.87622 1.88145 1.89711 1.90433 1.91428 1.92999 1.93829 1.94699 1.95060 1.96193 1.96487 1.97518 1.97931 2.00541 2.01330 2.01691 2.02765 2.03049 2.03632 2.04350 2.04816 2.05243 2.06399 2.06960 2.07489 2.08289 2.08439 2.08882 2.10534 2.11148 2.12506 2.12964 2.13358 2.13619 2.14640 2.14918 2.15832 2.16174 2.17305 2.18438 2.19703 2.20521 2.21255 2.22389 2.23065 2.23397 2.24403 2.24919 2.25750 2.27325 2.28018 2.29445 2.29823 2.30723 2.31334 2.32600 2.34523 2.35571 2.36950 2.38390 2.38800 2.40354 2.40863 2.41607 2.43155 2.44908 2.45085 2.45769 2.47308 2.47489 2.48616 2.49467 2.50917 2.51369 2.53739 2.54837 2.55779 2.56145 2.57088 2.58855 2.59443 2.61494 2.61871 2.62783 2.63900 2.65347 2.65361 2.66923 2.67952 2.68999 2.71013 2.71835 2.73921 2.74349 2.75388 2.76053 2.77660 2.78891 2.79443 2.79629 2.80591 2.81641 2.82309 2.82390 2.83523 2.84563 2.85601 2.86677 2.87252 2.87516 2.88583 2.89715 2.90233 2.91088 2.91191 2.91690 2.92404 2.92730 2.92989 2.95164 2.95297 2.95918 2.96459 2.97315 2.97818 2.99029 2.99589 3.00105 3.00771 3.02334 3.03093 3.04191 3.05228 3.06271 3.07367 3.08997 3.09909 3.10334 3.10662 3.11781 3.13029 3.13683 3.14556 3.16094 3.16486 3.17802 3.18137 3.19169 3.19501 3.20319 3.21582 3.22523 3.23848 3.24175 3.25073 3.25425 3.25696 3.26097 3.27389 3.27589 3.28661 3.29096 3.29849 3.31080 3.31639 3.32241 3.32935 3.33771 3.34100 3.34651 3.35838 3.36847 3.37172 3.38022 3.38529 3.38606 3.40147 3.40507 3.41188 3.42107 3.42596 3.42884 3.44316 3.44558 3.45599 3.46950 3.47671 3.48309 3.49643 3.51012 3.51596 3.52146 3.52735 3.54401 3.55010 3.55886 3.56166 3.57780 3.58736 3.59140 3.60687 3.62138 3.62357 3.62912 3.64083 3.64283 3.64920 3.65743 3.65850 3.67056 3.67425 3.67785 3.69879 3.70456 3.71726 3.72121 3.73087 3.73422 3.75122 3.76046 3.76309 3.77846 3.78904 3.79602 3.80914 3.82076 3.82965 3.83793 3.84573 3.85972 3.86251 3.88234 3.88972 3.90688 3.92018 3.93198 3.95643 3.96461 3.99560 4.01309 4.03876 4.04256 4.07061 4.07946 4.08309 4.10785 4.12469 4.15043 4.16799 4.18010 4.19243 4.19847 4.20679 4.21955 4.22191 4.24793 4.25058 4.25359 4.26177 4.27421 4.28675 4.29389 4.29747 4.30691 4.31585 4.32240 4.32853 4.34578 4.35412 4.36565 4.36959 4.37208 4.37847 4.38956 4.39571 4.40031 4.40910 4.41965 4.42371 4.43317 4.43683 4.45130 4.45801 4.46360 4.47536 4.47708 4.48807 4.50367 4.51169 4.52370 4.53168 4.54277 4.54520 4.55910 4.56847 4.59318 4.61031 4.61797 4.63667 4.67015 4.67768 4.69285 4.70083 4.72027 4.73380 4.75418 4.75540 4.76807 4.78167 4.80591 4.81469 4.84115 4.86421 4.87566 4.90076 4.90850 4.91950 4.96106 4.99001 5.00263 5.01545 5.05275 5.09625 5.10816 5.14069 5.16241 5.16682 5.19522 5.21145 5.23232 5.24204 5.25421 5.28323 5.28462 5.29161 5.32508 5.34057 5.37474 5.38937 5.40420 5.42213 5.44845 5.47681 5.49319 5.51038 5.54956 5.56716 5.65574 5.68225 5.68958 5.73256 5.80041 5.84223 5.85209 5.86645 5.88363 5.91085 5.94203 5.96291 5.97338 5.98015 6.01288 6.03635 6.13327 6.16010 6.17786 6.21506 6.25610 6.32659 6.42040 6.58469 6.61418 6.72060 6.85132 7.00287 7.10114 7.10698 7.12976 7.13760 7.15758 7.16523 7.17668 7.18843 7.19491 7.20224 7.21369 7.23555 7.25041 7.27069 7.27861 7.29192 7.30829 7.32464 7.33145 7.33736 7.35342 7.36499 7.37850 7.38555 7.40065 7.41279 7.43504 7.43932 7.44103 7.44851 7.45531 7.46331 7.47048 7.48144 7.49256 7.50660 7.52603 7.53062 7.55233 7.56381 7.59119 7.59173 7.60800 7.62477 7.64790 7.66316 7.67467 7.69888 7.70603 7.73617 7.75047 7.77199 7.86242 7.86711 7.86768 7.88064 7.89634 7.91899 7.92088 7.94700 7.95500 7.96274 7.97211 7.97530 7.98316 8.00181 8.01507 8.04765 8.06827 8.10610 8.16260 8.20783 8.25193 8.26720 8.29091 8.30369 8.33173 8.34772 8.38571 8.40800 8.42654 8.43916 8.48172 8.49506 8.56569 8.61908 8.82711 8.86316 9.37552 9.38041 10.05434 10.13345 10.38922 10.39118 10.50070 10.68714 10.70326 10.81019 11.13114 11.16472 11.44144 11.47496 14.41375 14.43375 14.66371 14.81008 15.11107 24.02960 24.12068 24.26817 24.88454 24.95412 24.95879 24.96565 25.01472 25.13059 25.20187 25.33422 25.37904 25.39778 25.40707 25.42228 25.68304 25.76706 25.81221 26.14167 26.36498 27.08561 27.12951 28.25118 28.52820 36.16825 36.33397 50.45074 216.07150 216.17592 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 Cl Cl O N N C 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 -0.590619 -1.156974 -0.863930 -0.987104 -1.017983 0.911720 0.855690 1.274736 -0.361111 -0.349573 -0.181757 -0.535554 -0.326075 -0.299163 0.768096 1.292673 -0.933687 -1.209118 1.372332 0.424332 -0.028595 -0.373569 0.268720 0.158819 0.158343 0.277496 0.167670 0.157436 0.158018 0.159562 0.157545 0.165576 0.149726 0.160391 0.175931 -0.00000 0.0354 -4.4363 -1.9622 4.8509 -141.5385 -152.5981 -149.4019 19.3993 -6.8644 -7.1477 6.3077 -4.7519 -1.5557 19.3993 -6.8644 -7.1477 -99.6357 0.0214 -32.9222 15.8705 -4.1405 17.5450 18.4715 -51.6935 -24.1112 -18.2649 -5347.8085 -2772.8292 -1509.4651 196.5111 -52.9143 71.2449 11.0384 -39.1112 -108.2586 -1315.6373 -1054.8631 -707.9216 10.3338 15.5546 64.6064 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS28 APULGAR 2022-01-12T00:00:00.000 0 Single Point boscalid CONF1 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1798.6925922 RMSD=7.375e-09 Dipole=0.0648209,-1.7618062,0.7309142 Quadrupole=6.1262028,-5.131831,-0.9943717,-13.8654541,-5.6343683,4.8772799 PG=C01 [X(C18H12Cl2N2O1)] 0 -4.8491573823 -0.9370488932 -0.1148335743 0 2.7097687939 1.9350646151 0.6657185198 0 0.655227108 1.6979010372 -2.8640577844 0 1.6430908037 -0.0263980641 -1.8050459733 0 0.3664165998 2.419046913 1.7223366672 0 1.1557557844 -1.5099767356 0.148078163 0 2.0510486261 -0.8987282793 -0.7495339801 0 -0.3212546871 -1.373934515 0.0685674818 0 1.7006794373 -2.3166637843 1.1617013746 0 3.4235699639 -1.15463389 -0.6629221565 0 -1.06187492 -1.0995485606 1.2255694238 0 -1.0071209363 -1.5434906195 -1.1416554352 0 3.0662642852 -2.5550249449 1.2579419497 0 3.9337912144 -1.9835902954 0.3270310709 0 0.8841977026 1.0950021031 -1.8055729743 0 0.2619218057 1.6031407454 -0.5394697912 0 -2.4469646872 -0.9757788215 1.1811302133 0 -2.3918757436 -1.4199891762 -1.2038818546 0 -3.0940829713 -1.129185706 -0.0389898536 0 -1.1196121394 1.8157918573 -0.5444516341 0 0.9439316053 1.9688358238 0.625059268 0 -1.7482240514 2.289540077 0.5973491204 0 -0.9683926197 2.5538022511 1.7158413985 0 1.0251516093 -2.7937959811 1.8618887061 0 4.0882210548 -0.6735841582 -1.3713386127 0 2.0869350316 -0.2007646315 -2.7013108419 0 -0.551194522 -0.9492495551 2.1689136702 0 -0.4592949548 -1.7711471738 -2.0472979654 0 3.4483026768 -3.1960013873 2.0438949164 0 5.0001833164 -2.1687648976 0.3793231534 0 -3.0069557168 -0.7414750353 2.0772117799 0 -2.9129722949 -1.5468862253 -2.1441494323 0 -1.6870911861 1.5754829862 -1.4343286537 0 -2.8197565032 2.4360729285 0.6276626019 0 -1.4171562459 2.8994156122 2.6397003716