Gaussian 16 GINC-VELLON APULGAR Optimization fluthiacet-methyl CONF11 water EM64L-G16RevC.01 10-Mar-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 40 40 104 104 664 (5D, 7F) 6-311+G(d,p) 114 114 C1[X(C15H15ClFN3O3S2)] C1[X(C15H15ClFN3O3S2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 388.7602031999998 0 1 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;4;8;9;10;5;6;7;2;3;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nCl0S0S0F0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.8569,-1.1212,-.5579;1.4854,.7753,-.6132;-3.2876,.7778,1.5298;-.4599,-3.2497,-1.6527;3.6815,2.2007,-.9927;-1.9519,3.6632,.4158;-1.7932,2.1309,-1.2062;3.1431,-1.0119,.2144;3.9157,.0356,-.2883;.9696,-1.7981,.1316;5.1557,-2.3215,.6731;5.9806,-1.2246,.021;3.7512,-2.3398,.1046;5.2929,.1153,.1914;1.811,-.8567,-.0214;3.2289,1.1257,-.6711;-.3846,-1.559,-.0331;-1.0962,-.6071,.6934;-1.1133,-2.3415,-.9262;-2.4685,-.4338,.5381;-2.4723,-2.2093,-1.0987;-3.1511,-1.2582,-.3528;-3.6599,2.0558,.2818;-2.3802,2.6128,-.2673;-.6978,4.2299,.0279;5.6046,-3.3002,.5023;5.1138,-2.1684,1.7542;6.9707,-1.1612,.4726;6.1194,-1.4366,-1.0418;3.7571,-2.6519,-.9441;3.1183,-3.0256,.6593;5.2919,.421,1.2408;5.7903,.8874,-.3892;-.5736,.0046,1.4184;-2.9912,-2.8434,-1.8054;-4.2648,1.6361,-.5196;-4.2467,2.8118,.8032;-.5532,5.0995,.6622;-.7035,4.5438,-1.0156;.119,3.5269,.1921; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4890285/Gau-28182.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4890285/" chk=/home/apulgar/almacen/pesticidas/14_herbicides/fluthiacet-methyl/gaussian/w #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 fluthiacet-methyl CONF11 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 36 37 38 39 40 35 32 32 19 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 31.9720718 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 1 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 2 2 3 3 4 5 6 6 7 8 8 8 9 9 10 10 11 11 11 11 12 12 12 13 13 14 14 17 17 18 18 19 20 21 21 23 23 23 25 25 25 22 15 16 20 23 19 16 24 25 24 9 13 15 14 16 15 17 12 13 26 27 14 28 29 30 31 32 33 18 19 20 34 21 22 22 35 24 36 37 38 39 40 1.7235 1.7663 1.7794 1.7671 1.8247 1.334 1.2099 1.3241 1.4298 1.2077 1.3953 1.4647 1.3617 1.4604 1.3441 1.2718 1.3849 1.5195 1.5153 1.0902 1.0927 1.5157 1.0901 1.0926 1.0941 1.0856 1.093 1.0865 1.3929 1.3931 1.3919 1.083 1.3763 1.3926 1.3862 1.0821 1.4998 1.0883 1.0898 1.086 1.0898 1.0901 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 15 20 24 9 9 13 8 8 14 15 12 12 12 13 13 26 11 11 11 14 14 28 8 8 8 11 11 30 9 9 9 12 12 32 2 2 8 2 2 5 10 10 18 17 17 20 4 4 17 3 3 18 19 19 22 1 1 20 3 3 3 24 24 36 6 6 7 6 6 6 38 38 39 2 3 6 8 8 8 9 9 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 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 23 23 23 24 24 24 25 25 25 25 25 25 16 23 25 13 15 15 14 16 16 17 13 26 27 26 27 27 14 28 29 28 29 29 11 30 31 30 31 31 12 32 33 32 33 33 8 10 10 5 9 9 18 19 19 20 34 34 17 21 21 18 22 22 22 35 35 20 21 21 24 36 37 36 37 37 7 23 23 38 39 40 39 40 40 90.6996 101.0071 117.2745 115.0666 113.19 119.768 116.413 115.372 122.0786 120.3154 110.5379 110.9338 110.1372 108.1788 109.7144 107.2597 110.0996 110.9334 110.2661 108.3079 109.786 107.3862 110.227 109.4326 106.9952 110.9796 110.8724 108.2261 110.0373 109.2522 107.1602 110.8296 111.123 108.3407 110.0994 127.0329 122.8209 123.3751 109.3746 127.2417 123.7429 119.3895 116.802 122.048 119.2475 118.6907 118.381 118.7347 122.8817 118.673 122.5287 118.7462 118.8143 119.944 121.2415 120.9429 118.3694 120.6877 109.6615 110.3001 105.5746 110.3575 112.1435 108.6997 124.0815 112.4423 123.4495 106.007 111.6713 111.1416 109.2314 109.1915 109.5052 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 16 16 15 15 23 23 20 20 20 25 25 24 24 24 13 13 15 15 9 9 9 15 15 15 9 9 13 13 8 8 8 16 16 16 8 8 14 14 17 17 15 15 13 13 13 26 26 26 27 27 27 12 12 12 26 26 26 27 27 27 11 11 11 28 28 28 29 29 29 10 10 19 19 10 10 18 18 17 17 34 34 4 4 17 17 3 3 18 18 19 19 35 35 3 3 36 36 37 37 2 2 2 2 3 3 3 3 3 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 15 15 16 16 20 20 23 23 23 24 24 25 25 25 9 9 9 9 13 13 13 13 13 13 15 15 15 15 14 14 14 14 14 14 16 16 16 16 15 15 17 17 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 24 24 24 24 24 24 8 10 5 9 18 22 24 36 37 7 23 38 39 40 14 16 14 16 11 30 31 11 30 31 2 10 2 10 12 32 33 12 32 33 2 5 2 5 2 8 18 19 14 28 29 14 28 29 14 28 29 8 30 31 8 30 31 8 30 31 9 32 33 9 32 33 9 32 33 20 34 20 34 4 21 4 21 3 22 3 22 22 35 22 35 1 21 1 21 1 20 1 20 6 7 6 7 6 7 5.4931 -172.0555 -177.7158 1.2919 108.485 -74.1772 -63.6282 58.1105 175.367 -1.685 176.4861 176.9646 58.1009 -64.5065 -51.4267 155.4689 165.7609 12.6565 51.1095 -71.2078 171.7507 -168.6861 68.9966 -48.0449 -10.9185 166.7529 -151.8146 25.8568 51.4541 -70.4366 172.3901 -157.3871 80.7222 -36.4511 -7.8917 171.0674 -159.3272 19.6319 -7.2408 175.4988 -57.5299 125.5128 56.2762 176.1516 -65.0137 176.2773 -63.8472 54.9874 -65.1269 54.7485 173.5832 -53.8588 67.5423 -172.1452 -175.5005 -54.0994 66.2131 67.7942 -170.8047 -50.4922 -53.2328 67.7159 -171.7598 -174.687 -53.7383 66.786 68.3433 -170.7079 -50.1837 -177.3029 1.3272 -0.273 178.3571 -3.8067 176.7977 179.0278 -0.3678 178.7523 1.3123 0.1148 -177.3252 -179.4546 0.6706 -0.061 -179.9358 1.0077 -179.0805 178.3436 -1.7447 -178.9463 1.1397 0.9269 -178.9871 -90.5463 87.6383 147.7494 -34.066 26.4041 -155.4113 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 689 A 664 A 1065 689 2772.4742194714 40 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= 664 RedAO= T EigKep= 1.54D-06 NBF= 664 NBsUse= 662 1.00D-06 EigRej= 8.22D-07 NBFU= 662 Berny optimization. local minimum Step number 18 out of a maximum of 224 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00298 0.00345 0.00764 0.00877 0.01082 0.01394 0.01533 0.01660 0.01717 0.01845 0.01975 0.02100 0.02169 0.02176 0.02285 0.02297 0.02338 0.02376 0.02577 0.02647 0.02810 0.03079 0.03379 0.03742 0.04136 0.04570 0.04707 0.05053 0.05101 0.05217 0.05354 0.05915 0.06070 0.06718 0.07240 0.07346 0.07973 0.08082 0.08838 0.09216 0.09285 0.10268 0.10753 0.11022 0.11204 0.12105 0.13899 0.14778 0.15956 0.16012 0.16042 0.16073 0.16771 0.16897 0.20279 0.21145 0.21590 0.22356 0.23419 0.23730 0.24207 0.24591 0.24840 0.24924 0.24941 0.25003 0.25127 0.25293 0.25695 0.26267 0.26502 0.27791 0.28037 0.28873 0.29793 0.29876 0.30795 0.31282 0.32691 0.33931 0.34279 0.34431 0.34485 0.34511 0.34625 0.34789 0.34797 0.34853 0.34925 0.34961 0.35024 0.35238 0.35304 0.35353 0.35613 0.35756 0.35924 0.38938 0.39726 0.40490 0.44023 0.45204 0.46982 0.48321 0.48894 0.49160 0.49981 0.52846 0.55908 0.56780 0.61149 0.81147 0.99636 1.01142 -5.25165123e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 3.32094 3.39012 3.40501 3.38545 3.49219 2.55996 2.30971 2.52984 2.74150 2.29954 2.67777 2.80046 2.59931 2.78949 2.55489 2.41758 2.64051 2.88997 2.87925 2.06402 2.06893 2.87849 2.06391 2.06866 2.07065 2.05324 2.06906 2.05529 2.64614 2.64121 2.64213 2.04659 2.60985 2.65055 2.62885 2.04474 2.84298 2.05541 2.05929 2.05437 2.06027 2.06037 1.57796 1.76324 2.03759 1.99398 1.96890 2.08858 2.02510 2.01388 2.12357 2.10033 1.93202 1.93501 1.91870 1.88700 1.91014 1.87989 1.92091 1.93603 1.92112 1.89209 1.91081 1.88217 1.92516 1.89290 1.85958 1.94007 1.94412 1.89953 1.91963 1.88720 1.85786 1.93765 1.95647 1.90212 1.91904 2.21691 2.14646 2.15831 1.91210 2.21263 2.14544 2.10081 2.03543 2.13543 2.06775 2.07992 2.07303 2.06241 2.14768 2.06139 2.15575 2.06523 2.07305 2.08781 2.12233 2.12321 2.05048 2.10949 1.93007 1.91800 1.83482 1.91495 1.94121 1.92357 2.16005 1.96114 2.16170 1.83755 1.92231 1.91868 1.93087 1.92885 1.92396 0.12820 -2.97171 -3.10940 0.01495 1.89394 -1.29163 -1.09306 1.02363 3.09330 -0.02983 3.08639 3.11996 1.03791 -1.08543 -0.91102 2.72859 2.90940 0.26583 0.90156 -1.22686 3.01406 -2.96899 1.18577 -0.85650 -0.23824 2.86367 -2.66053 0.44138 0.91467 -1.20377 3.03788 -2.75871 1.40603 -0.63550 -0.15627 2.96740 -2.76924 0.35444 -0.17750 3.01081 -1.06383 2.13858 0.98549 3.07938 -1.12214 3.07963 -1.10967 0.97199 -1.12692 0.96697 3.04863 -0.94711 1.15321 -3.00836 -3.06975 -0.96944 1.15218 1.17037 -3.01251 -0.89089 -0.93687 1.15112 -3.00017 -3.05718 -0.96919 1.16270 1.17695 -3.01825 -0.88635 -3.08574 0.04172 -0.00284 3.12462 -0.06046 3.09334 3.13823 0.00885 3.10105 0.00111 -0.02632 -3.12625 3.14090 -0.00012 -0.01283 3.12933 0.03942 -3.10256 3.13694 -0.00504 -3.13129 0.01067 0.00972 -3.13150 -1.47593 1.64027 2.68876 -0.47823 0.55593 -2.61107 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00000 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 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 0.00001 -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 0.00001 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 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 -0.00002 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00002 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00002 -0.00001 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00009 0.00009 0.00016 0.00016 0.00014 0.00003 0.00004 -0.00004 -0.00004 -0.00004 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00002 -0.00001 0.00004 0.00005 0.00006 0.00005 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -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 0.00000 -0.00002 -0.00001 -0.00003 0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00002 0.00002 -0.00004 -0.00002 -0.00004 -0.00002 0.00003 0.00001 0.00002 0.00000 -0.00011 -0.00009 -0.00012 -0.00010 -0.00011 -0.00010 -0.00002 -0.00001 0.00000 -0.00001 0.00004 -0.00002 0.00001 -0.00002 -0.00003 0.00001 0.00001 0.00000 0.00003 -0.00001 0.00004 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 0.00001 -0.00000 -0.00000 0.00004 0.00001 0.00000 0.00002 -0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 -0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00000 -0.00002 -0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00002 0.00003 -0.00001 -0.00001 0.00003 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00002 0.00001 -0.00000 -0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00002 0.00003 0.00001 -0.00005 -0.00007 0.00013 0.00015 0.00016 -0.00010 -0.00009 0.00003 0.00002 0.00001 -0.00003 0.00000 -0.00003 0.00001 0.00001 0.00001 0.00002 0.00000 -0.00000 0.00000 -0.00000 -0.00003 0.00001 -0.00002 0.00002 0.00002 0.00003 -0.00001 -0.00002 -0.00001 -0.00001 -0.00003 0.00003 0.00000 -0.00007 -0.00004 -0.00009 -0.00007 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00004 0.00003 0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00006 -0.00004 -0.00004 -0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00005 0.00005 0.00003 0.00004 -0.00001 -0.00001 -0.00001 -0.00002 0.00014 0.00015 0.00013 0.00014 0.00013 0.00014 -0.00001 -0.00001 -0.00000 -0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00002 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 0.00000 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00002 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00002 0.00002 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00000 -0.00000 0.00001 -0.00002 0.00002 0.00003 0.00002 0.00004 0.00002 0.00029 0.00031 0.00030 -0.00007 -0.00005 -0.00002 -0.00002 -0.00003 -0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00003 0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00003 0.00001 -0.00001 -0.00003 0.00001 -0.00003 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00002 0.00002 0.00001 0.00002 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00005 0.00004 0.00004 0.00003 -0.00001 -0.00003 0.00000 -0.00002 -0.00005 -0.00003 -0.00004 -0.00002 -0.00002 -0.00001 0.00001 0.00002 0.00000 0.00003 -0.00001 0.00002 0.00002 -0.00000 0.00001 -0.00001 0.00004 0.00006 0.00002 0.00004 0.00001 0.00004 3.32093 3.39011 3.40500 3.38544 3.49222 2.55995 2.30971 2.52983 2.74148 2.29954 2.67778 2.80046 2.59932 2.78948 2.55491 2.41757 2.64051 2.88997 2.87925 2.06402 2.06893 2.87849 2.06391 2.06866 2.07065 2.05324 2.06907 2.05529 2.64614 2.64122 2.64215 2.04659 2.60985 2.65058 2.62885 2.04474 2.84299 2.05541 2.05930 2.05437 2.06027 2.06038 1.57796 1.76327 2.03760 1.99398 1.96889 2.08858 2.02509 2.01388 2.12356 2.10033 1.93203 1.93501 1.91870 1.88700 1.91014 1.87988 1.92091 1.93603 1.92112 1.89210 1.91080 1.88216 1.92515 1.89290 1.85957 1.94007 1.94412 1.89953 1.91963 1.88720 1.85786 1.93765 1.95647 1.90212 1.91904 2.21691 2.14646 2.15832 1.91209 2.21263 2.14544 2.10081 2.03544 2.13543 2.06775 2.07992 2.07304 2.06242 2.14767 2.06140 2.15575 2.06522 2.07306 2.08780 2.12232 2.12321 2.05049 2.10949 1.93007 1.91800 1.83480 1.91496 1.94120 1.92357 2.16005 1.96113 2.16170 1.83755 1.92232 1.91867 1.93087 1.92885 1.92396 0.12818 -2.97169 -3.10937 0.01496 1.89398 -1.29161 -1.09277 1.02394 3.09360 -0.02990 3.08635 3.11995 1.03789 -1.08546 -0.91104 2.72860 2.90938 0.26583 0.90157 -1.22687 3.01406 -2.96898 1.18577 -0.85649 -0.23823 2.86365 -2.66053 0.44136 0.91468 -1.20376 3.03789 -2.75872 1.40602 -0.63551 -0.15629 2.96738 -2.76923 0.35443 -0.17753 3.01082 -1.06386 2.13856 0.98549 3.07940 -1.12213 3.07963 -1.10965 0.97201 -1.12692 0.96699 3.04864 -0.94711 1.15321 -3.00836 -3.06976 -0.96944 1.15218 1.17037 -3.01250 -0.89088 -0.93688 1.15112 -3.00018 -3.05720 -0.96921 1.16269 1.17694 -3.01825 -0.88636 -3.08569 0.04176 -0.00280 3.12465 -0.06047 3.09331 3.13823 0.00882 3.10100 0.00108 -0.02635 -3.12628 3.14088 -0.00013 -0.01282 3.12935 0.03942 -3.10253 3.13693 -0.00502 -3.13127 0.01067 0.00973 -3.13152 -1.47589 1.64032 2.68878 -0.47819 0.55594 -2.61103 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000003 0.001103 0.000236 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.493773e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 2 2 3 3 4 5 6 6 7 8 8 8 9 9 10 10 11 11 11 11 12 12 12 13 13 14 14 17 17 18 18 19 20 21 21 23 23 23 25 25 25 22 15 16 20 23 19 16 24 25 24 9 13 15 14 16 15 17 12 13 26 27 14 28 29 30 31 32 33 18 19 20 34 21 22 22 35 24 36 37 38 39 40 1.7574 1.794 1.8019 1.7915 1.848 1.3547 1.2222 1.3387 1.4507 1.2169 1.417 1.4819 1.3755 1.4761 1.352 1.2793 1.3973 1.5293 1.5236 1.0922 1.0948 1.5232 1.0922 1.0947 1.0957 1.0865 1.0949 1.0876 1.4003 1.3977 1.3982 1.083 1.3811 1.4026 1.3911 1.082 1.5044 1.0877 1.0897 1.0871 1.0902 1.0903 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 15 20 24 9 9 13 8 8 14 15 12 12 12 13 13 26 11 11 11 14 14 28 8 8 8 11 11 30 9 9 9 12 12 32 2 2 8 2 2 5 10 10 18 17 17 20 4 4 17 3 3 18 19 19 22 1 1 20 3 3 3 24 24 36 6 6 7 6 6 6 38 38 39 2 3 6 8 8 8 9 9 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 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 23 23 23 24 24 24 25 25 25 25 25 25 16 23 25 13 15 15 14 16 16 17 13 26 27 26 27 27 14 28 29 28 29 29 11 30 31 30 31 31 12 32 33 32 33 33 8 10 10 5 9 9 18 19 19 20 34 34 17 21 21 18 22 22 22 35 35 20 21 21 24 36 37 36 37 37 7 23 23 38 39 40 39 40 40 90.4102 101.0264 116.7454 114.2464 112.8095 119.6667 116.0296 115.3868 121.6714 120.3403 110.6969 110.8678 109.9333 108.117 109.443 107.7097 110.0602 110.9262 110.0718 108.4089 109.4811 107.8404 110.3034 108.4549 106.5459 111.1576 111.39 108.8352 109.9869 108.1283 106.4474 111.019 112.0972 108.9837 109.9528 127.0193 122.9833 123.662 109.5551 126.7745 122.9247 120.3678 116.6217 122.351 118.4735 119.1707 118.776 118.1674 123.053 118.109 123.5156 118.3292 118.7768 119.6225 121.6007 121.651 117.4841 120.8649 110.585 109.893 105.1274 109.7183 111.2229 110.2127 123.7617 112.365 123.8562 105.2838 110.1403 109.9324 110.6307 110.5151 110.2345 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 16 16 15 15 23 23 20 20 20 25 25 24 24 24 13 13 15 15 9 9 9 15 15 15 9 9 13 13 8 8 8 16 16 16 8 8 14 14 17 17 15 15 13 13 13 26 26 26 27 27 27 12 12 12 26 26 26 27 27 27 11 11 11 28 28 28 29 29 29 10 10 19 19 10 10 18 18 17 17 34 34 4 4 17 17 3 3 18 18 19 19 35 35 3 3 36 36 37 2 2 2 2 3 3 3 3 3 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 15 15 16 16 20 20 23 23 23 24 24 25 25 25 9 9 9 9 13 13 13 13 13 13 15 15 15 15 14 14 14 14 14 14 16 16 16 16 15 15 17 17 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 24 24 24 24 24 8 10 5 9 18 22 24 36 37 7 23 38 39 40 14 16 14 16 11 30 31 11 30 31 2 10 2 10 12 32 33 12 32 33 2 5 2 5 2 8 18 19 14 28 29 14 28 29 14 28 29 8 30 31 8 30 31 8 30 31 9 32 33 9 32 33 9 32 33 20 34 20 34 4 21 4 21 3 22 3 22 22 35 22 35 1 21 1 21 1 20 1 20 6 7 6 7 6 7.3451 -170.2663 -178.1557 0.8564 108.5149 -74.0051 -62.6279 58.6496 177.2333 -1.709 176.8373 178.7606 59.468 -62.1908 -52.1979 156.3367 166.6963 15.2309 51.6558 -70.2942 172.6927 -170.1106 67.9394 -49.0737 -13.6502 164.0762 -152.4372 25.2893 52.4069 -68.9708 174.0577 -158.0625 80.5598 -36.4117 -8.9537 170.0197 -158.6657 20.3077 -10.17 172.5068 -60.9529 122.5316 56.4645 176.4357 -64.2939 176.4495 -63.5792 55.6911 -64.5678 55.4034 174.6738 -54.2652 66.0739 -172.3665 -175.8837 -55.5446 66.015 67.057 -172.6038 -51.0442 -53.6786 65.9543 -171.8969 -175.1637 -55.5307 66.618 67.4342 -172.9329 -50.7841 -176.7996 2.3905 -0.1625 179.0276 -3.4641 177.2354 179.8073 0.5069 177.6768 0.0636 -1.5079 -179.1211 179.9604 -0.007 -0.7351 179.2975 2.2585 -177.7633 179.7333 -0.2885 -179.4096 0.6113 0.5571 -179.422 -84.5644 93.9803 154.0548 -27.4005 31.8523 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0485413675 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 0 0 0 0 0 388.7602031999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;4;8;9;10;5;6;7;2;3;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nCl0S0S0F0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.8569,-1.1212,-.5579;1.4854,.7753,-.6132;-3.2876,.7778,1.5298;-.4599,-3.2497,-1.6527;3.6815,2.2007,-.9927;-1.9519,3.6632,.4158;-1.7931,2.1308,-1.2062;3.1431,-1.0119,.2144;3.9157,.0356,-.2883;.9696,-1.7981,.1317;5.1557,-2.3215,.6731;5.9806,-1.2246,.021;3.7512,-2.3398,.1046;5.2929,.1153,.1914;1.811,-.8567,-.0214;3.2289,1.1257,-.6711;-.3846,-1.559,-.0331;-1.0962,-.6072,.6933;-1.1133,-2.3415,-.9262;-2.4685,-.4338,.5381;-2.4723,-2.2093,-1.0987;-3.1511,-1.2582,-.3528;-3.6599,2.0558,.2818;-2.3802,2.6128,-.2673;-.6978,4.2299,.028;5.6046,-3.3002,.5023;5.1138,-2.1684,1.7542;6.9707,-1.1612,.4725;6.1194,-1.4366,-1.0418;3.7571,-2.6519,-.9441;3.1183,-3.0256,.6593;5.2919,.421,1.2408;5.7903,.8874,-.3892;-.5736,.0046,1.4184;-2.9912,-2.8434,-1.8054;-4.2648,1.6361,-.5196;-4.2467,2.8118,.8032;-.5532,5.0995,.6622;-.7035,4.5438,-1.0156;.119,3.5269,.1921; 0.000000 6.619949 0.000000 3.229116 5.232030 0.000000 5.006273 4.589690 5.860513 0.000000 9.172119 2.645522 7.546955 6.877040 0.000000 5.681251 4.605773 3.369051 7.368315 5.988113 0.000000 4.514678 3.596920 3.398549 5.561212 5.479257 2.236963 0.000000 8.037879 2.574293 6.803467 4.634160 3.473875 6.917728 6.021728 0.000000 8.852652 2.561142 7.466249 5.639230 2.288853 6.934252 6.150130 1.395317 0.000000 5.906009 2.728218 5.168537 2.708229 4.960757 6.200043 4.985864 2.312817 3.495516 0.000000 10.159138 4.971565 9.034925 6.148665 5.039739 9.295189 8.464174 2.444651 2.831579 4.253362 0.000000 10.853372 4.960688 9.601325 6.955706 4.248035 9.325733 8.555429 2.852016 2.438674 5.044927 1.519533 0.000000 8.719131 3.918343 7.829206 4.652894 4.671776 8.286016 7.241906 1.464715 2.413307 2.834056 1.515314 2.494146 0.000000 10.252197 3.947140 8.709490 6.915085 2.889163 8.069923 7.498473 2.427506 1.460447 4.728188 2.487827 1.515695 2.900370 0.000000 6.694607 1.766276 5.574387 3.680247 3.713513 5.897407 4.828965 1.361694 2.301627 1.271829 3.716908 4.186003 2.445423 3.621304 0.000000 8.392934 1.779357 6.886987 5.806451 1.209940 5.870336 5.149564 2.315310 1.344078 3.781202 4.171648 3.684304 3.589463 2.454471 2.522417 0.000000 4.524239 3.046633 4.041212 2.342487 5.620392 5.470715 4.120084 3.578365 4.593493 1.384889 5.636909 6.374113 4.211087 5.923411 2.305119 4.546602 0.000000 3.996556 3.206673 2.724016 3.590529 5.792515 4.364034 3.404518 4.285382 5.147439 2.449716 6.482729 7.135381 5.181332 6.449346 3.004122 4.855006 1.392904 0.000000 3.954678 4.070041 4.526582 1.334014 6.604979 6.209653 4.532374 4.602739 5.598948 2.398420 6.469789 7.243403 4.972486 6.951503 3.402085 5.562457 1.393148 2.372981 0.000000 2.716251 4.291880 1.767121 4.094267 6.863387 4.131226 3.174289 5.650503 6.454548 3.721067 7.855552 8.501682 6.519603 7.788454 4.336517 6.029461 2.436177 1.391862 2.760392 0.000000 2.676341 4.980601 4.061622 2.332184 7.571537 6.086856 4.394244 5.889839 6.819303 3.678188 7.831869 8.583341 6.340096 8.207653 4.619098 6.618799 2.432475 2.769807 1.376288 2.414803 0.000000 1.723546 5.069442 2.776396 3.591411 7.684860 5.123291 3.749334 6.324438 7.184534 4.183982 8.437167 9.139326 7.001476 8.572196 4.989254 6.818226 2.801123 2.395996 2.378007 1.392552 1.386242 0.000000 3.497275 5.377209 1.824672 6.490808 7.452603 2.349212 2.388415 7.462937 7.861063 6.025502 9.850328 10.186611 8.618441 9.161077 6.205237 7.016332 4.888118 3.719310 5.223090 2.771898 4.637574 3.412337 0.000000 4.490070 4.294047 2.724010 6.322648 6.118864 1.324118 1.207688 6.623980 6.803056 5.553018 9.056617 9.203868 7.890594 8.082322 5.446475 5.816973 4.630477 3.597180 5.155995 3.152512 4.894090 3.947892 1.499764 0.000000 6.802603 4.136628 4.569464 7.669811 4.933316 1.429823 2.670050 6.501040 6.243166 6.255211 8.809163 8.622757 7.934821 7.269418 5.671888 5.054123 5.797703 4.898868 6.653309 5.014592 6.773590 6.023513 3.683110 2.352205 0.000000 10.738445 5.901009 9.836543 6.436180 6.016072 10.275985 9.334964 3.373173 3.821595 4.886431 1.090168 2.163603 2.124948 3.443797 4.542727 5.158373 6.260047 7.224223 6.934624 8.566883 8.305955 9.031191 10.703540 9.965585 9.830954 0.000000 10.288633 5.237856 8.905836 6.621325 5.355909 9.258597 8.657532 2.755356 3.234873 4.465897 1.092651 2.155473 2.146418 2.773066 3.972628 4.503931 5.813549 6.490488 6.781606 7.872603 8.104857 8.577613 9.848286 9.116251 8.814336 1.757613 0.000000 11.872462 5.917585 10.493388 8.005797 4.926263 10.143471 9.511095 3.839247 3.368081 6.044490 2.163556 1.090113 3.448173 2.126903 5.192281 4.531941 7.383356 8.088929 8.288569 9.467392 9.630035 10.155841 11.108332 10.110898 9.384429 2.538246 2.470908 0.000000 10.991451 5.152687 10.000447 6.851827 4.378978 9.658005 8.681105 3.258384 2.755207 5.294199 2.157083 1.092632 2.781808 2.147645 4.465419 3.880368 6.582829 7.467489 7.289956 8.789356 8.626527 9.297724 10.468181 9.446724 8.929022 2.474354 3.060170 1.758980 0.000000 8.757486 4.125046 8.216561 4.317751 4.853421 8.621005 7.331362 2.099724 2.770864 3.107542 2.163442 2.812849 1.094122 3.362321 2.803832 3.824060 4.379252 5.515153 4.880319 6.773087 6.247037 7.072146 8.870026 8.114315 8.255333 2.434185 3.058564 3.815252 2.658333 0.000000 8.289236 4.328104 7.500620 4.266041 5.510042 8.396727 7.361461 2.062414 3.302217 2.530261 2.155691 3.441475 1.085629 3.848798 2.622299 4.360641 3.860079 4.859188 4.570309 6.159837 5.917037 6.591878 8.479773 7.929912 8.222133 2.506353 2.432176 4.283957 3.798110 1.765988 0.000000 10.421631 4.248774 8.591774 7.411429 3.278534 7.978957 7.688207 2.779195 2.092901 4.983672 2.804010 2.161058 3.359607 1.093004 3.916948 2.899542 6.145322 6.493394 7.304303 7.838832 8.524879 8.754558 9.150187 8.120281 7.201003 3.806678 2.645844 2.431472 3.057084 4.070837 4.116042 0.000000 10.836309 4.312235 9.279213 7.601137 2.556590 8.264046 7.728049 3.313541 2.061515 5.542819 3.439257 2.159829 3.849264 1.086539 4.360333 2.587852 6.651359 7.129492 7.640259 8.415044 8.852308 9.195273 9.545775 8.351626 7.310408 4.285454 3.793357 2.516444 2.436198 4.119249 4.852899 1.767093 0.000000 4.849665 2.993460 2.824238 4.476014 5.361189 4.036126 3.591239 4.036861 4.802894 2.699345 6.228245 6.813253 5.091782 5.994436 2.915647 4.481302 2.141792 1.083037 3.360369 2.134862 3.852496 3.372683 3.876167 3.592828 4.450013 7.066157 6.097585 7.692220 7.274999 5.602960 4.836095 5.882918 6.674296 0.000000 2.828975 5.878492 4.932041 2.568280 8.404133 6.953382 5.151499 6.712977 7.635232 4.531312 8.531601 9.297825 7.025833 9.020414 5.494607 7.465325 3.403753 3.851726 2.133487 3.401660 1.082071 2.156037 5.367121 5.701722 7.658567 8.911905 8.877913 10.356627 9.250180 6.805825 6.590460 9.409872 9.645761 4.934438 0.000000 2.820325 5.814954 2.427273 6.295342 7.980338 3.214588 2.612494 7.901035 8.338801 6.294081 10.287392 10.650917 8.969574 9.703935 6.586089 7.512583 5.049846 4.067322 5.090972 2.937648 4.281915 3.105571 1.088284 2.137577 4.444260 11.082183 10.373081 11.620882 10.841780 9.105901 8.810790 9.793079 10.083764 4.476874 4.831230 0.000000 4.206314 6.245784 2.363251 7.557311 8.151964 2.478088 3.243630 8.341195 8.690433 6.993646 10.713215 11.022726 9.539068 9.932173 7.129734 7.803919 5.892307 4.650480 6.274187 3.710322 5.654816 4.370521 1.089817 2.160820 3.899565 11.597177 10.645408 11.904779 11.353765 9.847126 9.398853 9.843324 10.289138 4.663768 6.353152 1.769904 0.000000 7.662016 4.947839 5.187157 8.664665 5.392078 2.019910 3.720384 7.156252 6.820422 7.083558 9.362889 9.115661 8.612944 7.696765 6.444628 5.645668 6.696806 5.732507 7.629203 5.856717 7.758968 6.942535 4.365785 3.222655 1.085956 10.416284 9.280589 9.789866 9.494604 9.013496 8.916098 7.509175 7.686853 5.150798 8.667355 5.212267 4.346826 0.000000 7.039276 4.376593 5.228708 7.823259 4.971812 2.093509 2.654403 6.868378 6.495412 6.658419 9.182319 8.889621 8.275491 7.551458 6.039575 5.221715 6.189563 5.441222 6.898025 5.505042 6.981337 6.331838 4.075952 2.664578 1.089763 10.179592 9.304077 9.677548 9.072883 8.466409 8.643311 7.617930 7.478740 5.152273 7.773569 4.624217 4.342995 1.773835 0.000000 6.850251 3.175976 4.577315 7.047028 3.981727 2.087347 2.749634 5.454000 5.180292 5.392816 7.733318 7.547444 6.900683 6.197407 4.703672 4.022786 5.115700 4.337999 6.099743 4.743605 6.425292 5.821238 4.056095 2.700479 1.090093 8.763407 7.734616 8.306801 7.884385 7.259782 7.221433 6.124116 6.282440 3.793460 7.365091 4.826908 4.465823 1.773667 1.780218 0.000000 C15H15ClFN3O3S2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 388.7602031999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;4;8;9;10;5;6;7;2;3;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nCl0S0S0F0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.711,-1.839,-.3372;1.281,.9672,-.5491;-3.4623,.4293,1.5923;-.036,-3.3707,-1.2654;3.246,2.6685,-1.0424;-2.5565,3.3847,.2524;-2.1555,1.7707,-1.2437;3.1761,-.484,.4153;3.7905,.6239,-.1694;1.1438,-1.588,.3972;5.3553,-1.4406,.9738;6.0157,-.2879,.2361;3.9751,-1.7115,.41;5.1355,.9444,.3009;1.8382,-.5471,.1694;2.9541,1.5667,-.6364;-.2289,-1.5661,.2155;-1.0813,-.6764,.8654;-.8243,-2.5155,-.6121;-2.4624,-.7213,.6984;-2.186,-2.6003,-.7931;-3.0059,-1.7049,-.1239;-4.0063,1.5362,.2476;-2.8174,2.2322,-.3452;-1.396,4.0991,-.1804;5.9459,-2.3522,.8802;5.2797,-1.2113,2.0394;6.9807,-.0431,.6802;6.1956,-.5594,-.8068;4.0383,-2.1003,-.6108;3.4448,-2.438,1.0178;5.0781,1.3277,1.3229;5.5194,1.7339,-.3393;-.6627,.0609,1.5393;-2.5979,-3.3577,-1.4469;-4.5338,.97,-.5175;-4.704,2.2353,.7083;-1.3884,5.0275,.3831;-1.437,4.326,-1.2455;-.486,3.5401,.0379; 0.2930732 0.1135120 0.0887138 -101.56543 -88.89094 -88.86316 -24.70790 -19.18339 -19.12734 -19.12691 -14.40480 -14.40067 -14.31703 -10.32095 -10.31690 -10.29745 -10.27341 -10.25064 -10.23124 -10.22211 -10.21873 -10.21404 -10.21314 -10.21081 -10.19738 -10.19615 -10.16963 -10.16911 -9.48093 -7.97886 -7.94966 -7.24538 -7.23585 -7.23524 -5.94190 -5.93855 -5.93346 -5.91379 -5.91005 -5.90289 -1.25344 -1.13126 -1.10531 -1.06026 -1.04120 -0.97309 -0.91974 -0.89047 -0.85816 -0.84596 -0.82858 -0.79384 -0.77976 -0.76028 -0.73443 -0.72556 -0.67875 -0.67698 -0.66639 -0.64441 -0.61711 -0.60256 -0.57836 -0.56723 -0.55792 -0.53718 -0.53469 -0.51952 -0.50923 -0.50387 -0.50193 -0.49722 -0.49706 -0.49115 -0.47513 -0.47212 -0.45799 -0.45498 -0.45179 -0.44778 -0.44606 -0.43955 -0.43131 -0.42154 -0.41460 -0.40425 -0.40060 -0.39077 -0.38967 -0.37752 -0.36963 -0.36372 -0.35643 -0.35103 -0.34632 -0.33921 -0.32866 -0.32736 -0.32252 -0.31781 -0.30288 -0.29450 -0.28733 -0.27541 -0.25426 -0.24152 -0.22606 -0.04739 -0.03991 -0.02447 -0.01536 -0.01095 -0.00379 0.00145 0.00631 0.01514 0.01771 0.02351 0.02372 0.02591 0.03232 0.03545 0.03914 0.04345 0.04479 0.04660 0.05554 0.06022 0.06103 0.06348 0.06506 0.07001 0.07311 0.07776 0.08078 0.08308 0.08768 0.09036 0.09221 0.09281 0.09667 0.09939 0.10344 0.10610 0.10900 0.11277 0.11343 0.11694 0.12020 0.12200 0.12625 0.13293 0.13417 0.13598 0.13723 0.14092 0.14411 0.14655 0.14761 0.15453 0.15607 0.15793 0.16084 0.16161 0.16652 0.16901 0.16925 0.17197 0.17663 0.17761 0.18261 0.18327 0.18805 0.19166 0.19296 0.19468 0.19825 0.19866 0.20381 0.20687 0.20919 0.21082 0.21563 0.21830 0.22060 0.22099 0.22530 0.22629 0.22736 0.23280 0.23635 0.23830 0.24150 0.24334 0.24396 0.24739 0.24950 0.25670 0.25843 0.26006 0.26067 0.26667 0.26948 0.27066 0.27192 0.27632 0.28004 0.28367 0.28526 0.28716 0.29064 0.29329 0.29730 0.30038 0.30157 0.30364 0.30816 0.31019 0.31582 0.31874 0.32414 0.32729 0.32922 0.33571 0.33808 0.33911 0.34170 0.34931 0.35360 0.35394 0.36110 0.36290 0.36435 0.36538 0.37365 0.37509 0.37825 0.38613 0.39075 0.39327 0.39541 0.39821 0.40709 0.40838 0.41197 0.41565 0.41764 0.42409 0.42484 0.43803 0.44157 0.45335 0.45415 0.46662 0.46775 0.47125 0.47773 0.48138 0.48967 0.49446 0.49700 0.50453 0.51082 0.52318 0.52765 0.53838 0.54264 0.54862 0.55487 0.55615 0.56239 0.56778 0.57231 0.57518 0.58928 0.59202 0.59699 0.59915 0.60453 0.61024 0.61439 0.61902 0.63220 0.63426 0.64383 0.65119 0.65424 0.66129 0.66424 0.66958 0.67742 0.68057 0.68640 0.69614 0.69813 0.70205 0.71080 0.71583 0.71896 0.72077 0.72543 0.72849 0.73708 0.74031 0.74434 0.74621 0.75280 0.75592 0.76256 0.76461 0.77067 0.78166 0.78474 0.79101 0.79266 0.80258 0.80906 0.81294 0.82138 0.83015 0.84088 0.84945 0.86251 0.86534 0.87200 0.87813 0.87853 0.88473 0.89416 0.89850 0.90558 0.90835 0.91269 0.92001 0.92340 0.92873 0.93810 0.94607 0.95089 0.96249 0.96627 0.97486 0.98271 0.99076 0.99734 1.00540 1.01629 1.01709 1.02767 1.03339 1.03517 1.04756 1.05929 1.06673 1.07151 1.08120 1.08951 1.10606 1.11678 1.11726 1.12109 1.13637 1.14107 1.15646 1.16275 1.17090 1.17943 1.18124 1.19326 1.20201 1.20855 1.21562 1.21927 1.22938 1.23866 1.24787 1.26005 1.27131 1.27516 1.27925 1.29860 1.30488 1.32052 1.32396 1.33008 1.35973 1.36286 1.36813 1.38385 1.40059 1.40884 1.41692 1.43647 1.44653 1.45003 1.47203 1.47633 1.49138 1.50169 1.50532 1.51522 1.52166 1.52905 1.55335 1.55808 1.56383 1.57071 1.57511 1.57680 1.58205 1.58989 1.59268 1.59623 1.61114 1.62171 1.63476 1.63941 1.64178 1.64414 1.65400 1.65893 1.66993 1.67549 1.67808 1.68254 1.69502 1.70577 1.70782 1.71339 1.71947 1.72539 1.74404 1.74857 1.75380 1.76489 1.76701 1.77158 1.77974 1.78861 1.79739 1.80492 1.80597 1.80923 1.82082 1.82663 1.82954 1.84474 1.86216 1.87205 1.88586 1.89595 1.89817 1.90962 1.91333 1.92135 1.92728 1.93534 1.95780 1.97154 1.98395 1.98840 1.99924 2.01531 2.02378 2.02855 2.03885 2.05056 2.07171 2.07708 2.08626 2.09140 2.10817 2.11716 2.12731 2.13823 2.15592 2.16456 2.17829 2.18817 2.20002 2.20503 2.21156 2.21903 2.23777 2.25197 2.26696 2.27770 2.29148 2.29821 2.30730 2.31740 2.33098 2.34378 2.38951 2.40404 2.42108 2.43313 2.44608 2.44908 2.48408 2.49522 2.50993 2.51215 2.51955 2.52680 2.53273 2.53762 2.54314 2.55372 2.57869 2.58084 2.58718 2.62581 2.62943 2.64674 2.65373 2.66607 2.67629 2.67831 2.68986 2.69791 2.70787 2.71550 2.72928 2.74447 2.75325 2.77034 2.77771 2.79954 2.80887 2.81147 2.81613 2.82885 2.83399 2.83837 2.84075 2.84934 2.86352 2.87240 2.87321 2.87897 2.88978 2.90813 2.92541 2.93464 2.94018 2.96678 2.97998 2.98410 3.01332 3.02820 3.04607 3.06043 3.06334 3.08346 3.10484 3.11109 3.11867 3.15298 3.17499 3.17936 3.20056 3.20874 3.24144 3.24386 3.25625 3.27439 3.28142 3.29688 3.34215 3.37108 3.37973 3.40626 3.43388 3.49205 3.51841 3.55084 3.59253 3.60192 3.61636 3.63679 3.65040 3.69967 3.74258 3.77010 3.77825 3.79511 3.79928 3.81636 3.83294 3.84290 3.84583 3.87675 3.88135 3.92336 3.96841 3.98676 4.00979 4.04195 4.04836 4.05996 4.11602 4.13771 4.16317 4.17165 4.17346 4.18955 4.32219 4.35280 4.44594 4.79670 4.83937 4.88910 4.93994 5.02502 5.05188 5.11011 5.12215 5.19918 5.22084 5.34425 5.36623 5.63894 5.77676 5.88823 6.33622 6.47093 6.77664 8.01394 8.02349 9.80200 17.31911 17.41306 17.47148 17.49632 17.54757 17.55264 23.49363 23.84147 23.85207 23.86333 23.87330 23.88851 23.89971 23.91812 23.92737 23.94294 23.95362 23.96002 24.02361 24.08777 24.16414 25.90451 26.23460 26.69855 35.50392 35.53242 35.73474 49.89522 49.99871 50.00439 66.80278 189.19282 189.20922 215.79792 1-A. 5.7891 -0.2316 2.9708 6.5110 -125.3612 -167.5145 -173.3578 -19.4255 13.0797 7.0452 30.0500 -12.1033 -17.9466 -19.4255 13.0797 7.0452 224.0220 37.6438 -10.2173 -53.6979 -23.9999 20.5790 13.3972 -9.8782 7.2862 9.8335 -9220.6955 -3574.3371 -792.5243 -405.9860 277.3865 -199.6879 47.7977 38.6547 33.7815 -2427.8376 -1969.1143 -771.0159 91.5631 110.5010 -7.7660 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 388.7602031999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;4;8;9;10;5;6;7;2;3;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nCl0S0S0F0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.9101,-1.1315,-.6715;1.4928,.7305,-.8418;-3.32,.7446,1.5506;-.4754,-3.2875,-1.7193;3.7382,2.1134,-1.319;-1.9101,3.6019,.5199;-1.9303,2.2559,-1.2888;3.1453,-.9831,.22;3.941,.0132,-.3981;.9652,-1.8072,.1071;5.1741,-2.2331,.857;6.0159,-1.204,.1014;3.7741,-2.3243,.2628;5.3192,.1505,.1125;1.81,-.8667,-.0891;3.2617,1.0687,-.9003;-.4007,-1.5794,-.0797;-1.1218,-.6311,.6562;-1.1302,-2.359,-.9816;-2.501,-.4583,.5057;-2.4914,-2.219,-1.1689;-3.1767,-1.2699,-.4173;-3.7035,2.0741,.3257;-2.4361,2.6428,-.2519;-.6462,4.168,.0876;5.6308,-3.2239,.8039;5.1042,-1.9548,1.9136;6.9992,-1.0899,.5629;6.1666,-1.5286,-.9331;3.8022,-2.7269,-.7559;3.126,-2.9506,.8698;5.2674,.5572,1.1278;5.8162,.8715,-.5325;-.5888,-.0216,1.3755;-2.9991,-2.845,-1.8908;-4.3234,1.6735,-.4732;-4.2541,2.8282,.8875;-.4068,4.9305,.8245;-.7525,4.6109,-.9029;.1222,3.3946,.0744; 0.000000 6.670263 0.000000 3.314509 5.374634 0.000000 5.041073 4.559372 5.919611 0.000000 9.259618 2.679923 7.741185 6.861803 0.000000 5.729242 4.656103 3.348807 7.384884 6.123756 0.000000 4.553496 3.774113 3.503944 5.747236 5.670301 2.254692 0.000000 8.105850 2.606614 6.823099 4.709585 3.508376 6.831500 6.207117 0.000000 8.928999 2.589464 7.553473 5.669652 2.302240 6.925177 6.347855 1.417016 0.000000 5.965002 2.760193 5.192125 2.757199 5.009461 6.139766 5.180804 2.333369 3.524886 0.000000 10.258654 5.022055 9.027565 6.298084 5.068515 9.184106 8.673383 2.466690 2.853376 4.296358 0.000000 10.953541 5.009073 9.646580 7.056442 4.267484 9.278728 8.777566 2.881613 2.456886 5.086650 1.529305 0.000000 8.815309 3.969432 7.835935 4.786905 4.711426 8.215637 7.478314 1.481938 2.434912 2.860318 1.523633 2.511425 0.000000 10.339065 3.986060 8.778197 6.982328 2.898658 8.021338 7.677979 2.454124 1.476132 4.773917 2.501413 1.523231 2.921464 0.000000 6.750439 1.793972 5.621546 3.706827 3.756599 5.846311 5.017926 1.375495 2.326183 1.279326 3.752235 4.223739 2.471022 3.659244 0.000000 8.465809 1.801851 7.030652 5.797626 1.222244 5.931417 5.340070 2.340623 1.351990 3.815682 4.200925 3.708740 3.623283 2.470330 2.551722 0.000000 4.570027 3.082440 4.071979 2.368862 5.683552 5.429890 4.302371 3.608198 4.635544 1.397296 5.690615 6.430154 4.254511 5.978859 2.322728 4.593289 0.000000 4.045298 3.306663 2.743100 3.621792 5.920570 4.307987 3.573722 4.303682 5.211415 2.457678 6.499580 7.182123 5.195269 6.510978 3.034193 4.952433 1.400277 0.000000 3.986208 4.055215 4.565017 1.354672 6.619514 6.196394 4.693749 4.649394 5.629009 2.424982 6.568190 7.319493 5.059852 7.006449 3.415908 5.571748 1.397668 2.380801 0.000000 2.764517 4.379413 1.791504 4.130157 6.990737 4.102986 3.303391 5.677790 6.522201 3.740726 7.885468 8.559082 6.551148 7.853728 4.370971 6.125084 2.451708 1.398155 2.775570 0.000000 2.698158 4.967936 4.106743 2.347086 7.589486 6.088795 4.511539 5.935340 6.852237 3.707500 7.928685 8.661329 6.427810 8.262102 4.636437 6.631648 2.442630 2.780003 1.381072 2.429928 0.000000 1.757368 5.097623 2.819884 3.614226 7.750819 5.120298 3.839803 6.360452 7.232480 4.209368 8.502186 9.207484 7.063088 8.630103 5.013710 6.866911 2.813514 2.404861 2.385866 1.402612 1.391126 0.000000 3.567304 5.492676 1.847988 6.583964 7.621333 2.363950 2.404974 7.500838 7.950464 6.075235 9.881569 10.259784 8.675443 9.227929 6.262495 7.143319 4.941677 3.753987 5.289838 2.809084 4.704617 3.465791 0.000000 4.532295 4.409181 2.762861 6.416042 6.288101 1.338735 1.216864 6.672396 6.899550 5.612469 9.105971 9.292961 7.968866 8.154068 5.511115 5.946626 4.690288 3.642854 5.220664 3.192885 4.947840 3.985598 1.504439 0.000000 6.843998 4.153965 4.583517 7.673173 5.042084 1.450738 2.683145 6.397365 6.208154 6.188669 8.685740 8.558201 7.856175 7.192168 5.604686 5.084595 5.754980 4.855964 6.631620 5.001669 6.765858 6.019004 3.713192 2.375899 0.000000 10.847322 5.955541 9.819489 6.607290 6.047809 10.175353 9.569571 3.397049 3.844314 4.925483 1.092232 2.172958 2.132932 3.458547 4.577336 5.190708 6.313798 7.234724 7.046122 8.594393 8.418519 9.103901 10.743620 10.030284 9.723853 0.000000 10.375217 5.276853 8.853508 6.790093 5.372772 9.056511 8.801620 2.765838 3.251147 4.518452 1.094830 2.163115 2.151892 2.778950 4.005775 4.522690 5.866660 6.488091 6.885739 7.877844 8.201449 8.629875 9.814681 9.092986 8.595921 1.766108 0.000000 11.973165 5.967228 10.527440 8.118375 4.943423 10.069348 9.713845 3.870679 3.390103 6.093612 2.173647 1.092174 3.466369 2.136308 5.234792 4.557404 7.443890 8.134487 8.371659 9.521385 9.713187 10.224607 11.163106 10.179471 9.291070 2.546512 2.482723 0.000000 11.086873 5.191947 10.066365 6.915790 4.394383 9.678181 8.944720 3.279612 2.759788 5.311735 2.164767 1.094687 2.790695 2.151918 4.486700 3.896876 6.622719 7.513458 7.344126 8.851179 8.688694 9.361097 10.582172 9.584913 8.939089 2.485673 3.068282 1.767416 0.000000 8.857556 4.158684 8.252090 4.420458 4.873461 8.620504 7.614054 2.103533 2.766869 3.104719 2.174227 2.820426 1.095739 3.366754 2.806029 3.836651 4.408917 5.534630 4.951323 6.816816 6.327566 7.137405 8.975232 8.246463 8.248620 2.454289 3.068731 3.826220 2.656669 0.000000 8.382325 4.375799 7.461173 4.448259 5.550717 8.271724 7.571866 2.072144 3.325066 2.560925 2.170149 3.463050 1.086528 3.873060 2.644609 4.393932 3.901238 4.844533 4.679050 6.165054 6.020517 6.648727 8.496214 7.967511 8.094195 2.520486 2.448308 4.307948 3.810241 1.774801 0.000000 10.472347 4.261119 8.599841 7.474439 3.278330 7.820319 7.780242 2.774906 2.093689 5.014119 2.804961 2.171505 3.358768 1.094900 3.932190 2.897930 6.176597 6.515833 7.340554 7.859169 8.554596 8.776592 9.133535 8.099201 7.006506 3.812247 2.637111 2.455820 3.066955 4.059589 4.117874 0.000000 10.912557 4.336752 9.371507 7.634790 2.545437 8.261891 7.905453 3.337633 2.066637 5.578260 3.461497 2.179347 3.875105 1.087612 4.389509 2.588416 6.697876 7.197662 7.674051 8.486576 8.886653 9.245048 9.633635 8.444888 7.281081 4.311925 3.805080 2.538994 2.458404 4.129763 4.879783 1.776642 0.000000 4.908718 3.132887 2.842027 4.500748 5.526408 3.950688 3.752977 4.025257 4.864792 2.685547 6.194380 6.829619 5.057165 6.043936 2.934875 4.603684 2.140020 1.083010 3.363418 2.145657 3.862963 3.386716 3.898100 3.627621 4.383393 7.018856 6.036269 7.705814 7.296307 5.580538 4.757607 5.889943 6.742536 0.000000 2.841580 5.836242 4.983136 2.567930 8.384750 6.968528 5.246316 6.758345 7.652651 4.558951 8.644415 9.377247 7.126353 9.065365 5.503368 7.449506 3.410800 3.861753 2.134344 3.418741 1.082029 2.164139 5.441151 5.754903 7.657132 9.048757 8.996028 10.443551 9.309162 6.896373 6.719295 9.435149 9.662669 4.944692 0.000000 2.872550 5.903702 2.442535 6.400919 8.117774 3.244856 2.594513 7.957363 8.429950 6.357821 10.355415 10.747706 9.060582 9.779754 6.649784 7.621144 5.111170 4.103389 5.168761 2.970539 4.358021 3.159435 1.087677 2.133207 4.478662 11.167022 10.379866 11.700980 10.977530 9.245015 8.870233 9.787448 10.171478 4.498770 4.917375 0.000000 4.305758 6.357490 2.377740 7.646912 8.322022 2.495621 3.234817 8.349967 8.759996 7.024021 10.700869 11.061209 9.559807 9.970918 7.167957 7.923311 5.933853 4.672434 6.337083 3.744295 5.728002 4.433701 1.089731 2.153553 3.930849 11.590748 10.559699 11.920333 11.440605 9.922916 9.373432 9.791569 10.356450 4.668394 6.440410 1.785944 0.000000 7.698389 4.901537 5.151291 8.602961 5.450782 2.029272 3.733726 6.924815 6.676701 6.913305 9.081012 8.911025 8.392108 7.492823 6.273505 5.598755 6.572359 5.609903 7.544674 5.790177 7.709408 6.903599 4.390489 3.241961 1.087124 10.146256 8.886195 9.547905 9.381814 8.879729 8.636843 7.170396 7.552630 4.985970 8.634327 5.256634 4.384722 0.000000 7.093200 4.483570 5.249765 7.945264 5.155215 2.093436 2.661218 6.909840 6.589599 6.720290 9.222916 8.979599 8.363358 7.602088 6.101880 5.353544 6.254623 5.481396 6.980530 5.544144 7.052806 6.379346 4.080843 2.670529 1.090246 10.249044 9.238056 9.733264 9.250283 8.637737 8.681112 7.536288 7.567542 5.165041 7.849419 4.643729 4.317988 1.790444 0.000000 6.809248 3.132975 4.588082 6.944430 4.081437 2.090902 2.714385 5.322057 5.122572 5.269788 7.602980 7.475556 6.788060 6.126541 4.586342 4.026926 5.003759 4.253522 5.982298 4.681019 6.315842 5.734323 4.055005 2.686381 1.090303 8.641809 7.537825 8.224509 7.860511 7.190632 7.065236 5.969396 6.257453 3.724071 7.248297 4.798541 4.487124 1.789241 1.788757 0.000000 C15H15ClFN3O3S2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 388.7602031999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;4;8;9;10;5;6;7;2;3;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nCl0S0S0F0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.7697,-1.8119,-.4096;1.3109,.9115,-.7288;-3.479,.4312,1.6613;-.0671,-3.3976,-1.2953;3.3451,2.5556,-1.3127;-2.4732,3.3719,.4142;-2.2875,1.9034,-1.2867;3.1768,-.4682,.4585;3.8311,.5803,-.2347;1.1347,-1.5961,.4112;5.3544,-1.3695,1.1865;6.0511,-.2926,.3537;3.9866,-1.7008,.6026;5.1716,.9478,.2624;1.8414,-.564,.143;3.0155,1.489,-.8151;-.2478,-1.5768,.2093;-1.1015,-.6862,.8717;-.8525,-2.517,-.6297;-2.4898,-.7204,.71;-2.218,-2.5839,-.8255;-3.0365,-1.6863,-.1477;-4.0331,1.5973,.3391;-2.8523,2.2928,-.2816;-1.2969,4.0752,-.0615;5.9458,-2.2875,1.2085;5.2362,-1.0247,2.2189;7.0043,-.0071,.8039;6.2556,-.6701,-.6533;4.0806,-2.1714,-.3825;3.4269,-2.3641,1.2563;5.0537,1.4187,1.2438;5.5689,1.6805,-.4363;-.6659,.0447,1.5418;-2.6262,-3.3277,-1.497;-4.5833,1.0545,-.4263;-4.6892,2.307,.8424;-1.1735,4.9173,.6149;-1.4546,4.4227,-1.0828;-.4277,3.4186,-.0166; 0.2871952 0.1106717 0.0878492 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= 676 676 676 676 676 MxSgAt= 40 MxSgA2= 40. 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= 664 RedAO= T EigKep= 1.66D-06 NBF= 664 NBsUse= 662 1.00D-06 EigRej= 9.14D-07 NBFU= 662 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= 676 676 676 676 676 MxSgAt= 40 MxSgA2= 40. 1 2.27759722e+00 -9.11265733e-02 1.16880211e+00 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 17 16 16 9 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.015824403 -0.000855353 -0.003979775 -0.010567356 0.008815459 -0.003895878 -0.002461832 0.002358682 0.012918633 0.006332070 -0.011335782 -0.008888917 0.009451490 0.018572305 -0.005074827 -0.002834199 0.006677475 0.008430426 0.007945019 -0.005246998 -0.012740273 0.000386383 -0.004688152 0.006721397 0.006156626 0.002680408 -0.003288334 -0.002099989 -0.011474834 0.002150651 0.002277537 -0.003812588 0.001671441 0.004752379 -0.000722527 -0.000340368 0.000806867 -0.008035030 0.001550371 0.007695726 0.003066962 0.000208418 0.000500464 0.003021342 0.000815024 -0.005036773 -0.008292941 0.001008592 -0.002050762 -0.000419684 0.000606759 0.001478020 0.002540367 0.004306395 -0.005856869 0.006263401 0.004446918 0.002309339 -0.001074087 0.001531079 -0.002401204 -0.003575299 -0.003641510 0.006623899 -0.001704865 -0.001187795 -0.006114750 0.003856598 -0.002780597 -0.010656117 -0.002559352 0.002825216 0.011756180 0.006715815 -0.001882574 0.000719411 -0.001377460 -0.000405337 -0.000458568 0.000856668 0.001497170 0.001451829 0.000066652 0.000715032 -0.000586646 -0.000169410 -0.001611922 -0.000346603 0.001043077 -0.001977752 -0.000891823 -0.000026914 0.000266912 -0.001721865 0.000090404 0.001650750 -0.000856551 0.001476512 -0.000850922 0.000788778 -0.000129979 -0.000542035 0.000531108 -0.000335999 -0.000296365 0.001376786 -0.000440239 -0.000909240 0.001464520 0.000877471 0.000573994 -0.000971928 0.000839276 0.001561244 -0.002158133 -0.001233860 -0.001286879 -0.000908061 -0.002307523 0.000124879 0.018572305 0.004938659 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2327.40184984014 -2327.40185157628 -0.000001736135 -2327.40185158117 -0.000000004895 -2327.40185159465 -0.000000013478 -2327.40185159631 -0.000000001659 -2327.40185159624 0.000000000073 -2327.40185159622 0.000000000020 -2327.40185159647 -0.000000000253 -2327.40185160 8 2.320979268814e+03 -1.098070773293e+04 3.587295880282e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323658491 LenY= 11323183081 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) PT71534.600S 2023-03-10T04:07:19.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 Cl S S F O O O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.436171 0.428144 -0.107012 -0.172419 -0.430235 -0.047134 -0.287136 0.369871 0.244077 -0.054408 -0.384610 -0.356017 -0.161951 -0.219235 -0.604381 -0.164427 -0.508380 -0.455523 -0.126365 0.930829 -0.402002 0.026369 -0.760736 0.006422 -0.232902 0.187511 0.175005 0.184210 0.175286 0.194185 0.213717 0.204456 0.207874 0.214815 0.194695 0.262866 0.268037 0.179428 0.186115 0.184787 -0.00000 -101.56646 -88.89406 -88.86701 -24.70674 -19.18259 -19.12994 -19.12986 -14.40645 -14.40290 -14.32269 -10.32536 -10.32034 -10.30290 -10.27762 -10.25677 -10.23700 -10.22878 -10.22045 -10.21673 -10.21669 -10.21374 -10.20179 -10.20038 -10.17228 -10.17192 -9.48117 -7.98093 -7.95260 -7.24576 -7.23608 -7.23554 -5.94405 -5.94083 -5.93548 -5.91681 -5.91316 -5.90577 -1.24503 -1.12290 -1.09609 -1.05200 -1.03634 -0.96901 -0.91394 -0.88582 -0.85345 -0.84092 -0.82481 -0.78992 -0.77861 -0.75964 -0.73112 -0.72425 -0.67790 -0.67487 -0.66213 -0.64209 -0.61596 -0.60100 -0.57574 -0.56555 -0.55421 -0.53405 -0.53174 -0.51665 -0.50585 -0.50147 -0.49902 -0.49350 -0.49221 -0.48699 -0.47408 -0.47058 -0.45837 -0.45328 -0.45059 -0.44662 -0.44505 -0.43739 -0.43010 -0.42025 -0.41249 -0.40494 -0.40073 -0.39019 -0.38883 -0.37727 -0.37142 -0.36295 -0.35683 -0.35207 -0.34715 -0.33986 -0.32919 -0.32750 -0.32312 -0.31848 -0.30375 -0.29618 -0.28809 -0.27729 -0.25585 -0.24398 -0.23047 -0.05162 -0.04226 -0.02961 -0.02048 -0.01633 -0.00978 -0.00350 0.00235 0.01353 0.01621 0.02244 0.02304 0.02481 0.03127 0.03525 0.03724 0.04143 0.04320 0.04486 0.05412 0.05862 0.06130 0.06200 0.06273 0.06939 0.07163 0.07567 0.07964 0.08043 0.08400 0.08851 0.08883 0.09047 0.09416 0.09806 0.10078 0.10362 0.10615 0.10988 0.11089 0.11498 0.11734 0.12075 0.12411 0.12929 0.13017 0.13229 0.13445 0.13765 0.14218 0.14284 0.14397 0.15021 0.15390 0.15464 0.15656 0.16093 0.16436 0.16528 0.16826 0.16964 0.17411 0.17618 0.17809 0.18179 0.18506 0.18947 0.19096 0.19430 0.19700 0.19774 0.20069 0.20322 0.20708 0.20806 0.21401 0.21567 0.21771 0.21913 0.22327 0.22423 0.22499 0.23042 0.23364 0.23566 0.23809 0.24174 0.24263 0.24623 0.24806 0.25084 0.25416 0.25439 0.25726 0.26269 0.26624 0.26823 0.26894 0.27421 0.27675 0.28085 0.28334 0.28407 0.28781 0.29225 0.29378 0.29629 0.30024 0.30374 0.30506 0.30618 0.31093 0.31835 0.32300 0.32405 0.33021 0.33329 0.33444 0.33567 0.33841 0.34573 0.35056 0.35178 0.35551 0.35831 0.36069 0.36463 0.36963 0.37218 0.37594 0.37876 0.38654 0.38788 0.39166 0.39762 0.40319 0.40533 0.40748 0.40880 0.41697 0.41970 0.42127 0.43491 0.44097 0.44772 0.45456 0.46226 0.46482 0.47008 0.47611 0.47984 0.48740 0.48992 0.49148 0.50339 0.50982 0.51907 0.52338 0.52659 0.53691 0.54703 0.54829 0.55081 0.55616 0.56604 0.56894 0.57478 0.58557 0.58922 0.59372 0.59548 0.60182 0.60527 0.61205 0.61584 0.62757 0.63212 0.63757 0.64769 0.65167 0.65721 0.66033 0.66428 0.67181 0.67556 0.68036 0.69194 0.69316 0.70116 0.70578 0.70980 0.71731 0.71831 0.72104 0.72633 0.73375 0.73712 0.73968 0.74358 0.75065 0.75123 0.75820 0.75979 0.76281 0.77484 0.78332 0.78748 0.79580 0.79908 0.80430 0.80677 0.81765 0.82696 0.84193 0.84523 0.84825 0.86221 0.87044 0.87503 0.87705 0.88398 0.88954 0.89107 0.90123 0.90506 0.90942 0.91798 0.91983 0.92711 0.93423 0.93747 0.94680 0.95645 0.96274 0.97121 0.97782 0.98339 0.99326 1.00058 1.01101 1.01624 1.02253 1.02950 1.03188 1.04580 1.05692 1.06319 1.06593 1.07617 1.08227 1.10211 1.11034 1.11443 1.11977 1.13031 1.13605 1.15212 1.15793 1.16441 1.17084 1.17349 1.19102 1.20064 1.20537 1.21666 1.21781 1.22829 1.23796 1.24412 1.25299 1.26312 1.27296 1.28230 1.29149 1.29787 1.30851 1.31890 1.32321 1.35075 1.35898 1.36384 1.37797 1.39278 1.40893 1.41615 1.42647 1.43789 1.44838 1.45879 1.47237 1.48932 1.49281 1.50166 1.51050 1.51482 1.52334 1.54367 1.54886 1.55688 1.56227 1.56657 1.57146 1.57427 1.58059 1.58551 1.58935 1.60406 1.61259 1.62194 1.62944 1.63590 1.63920 1.64416 1.65163 1.66057 1.66532 1.67206 1.67378 1.68590 1.69531 1.70103 1.71188 1.71604 1.72028 1.73585 1.74401 1.74595 1.75172 1.75645 1.76997 1.77348 1.78176 1.78799 1.79758 1.79845 1.80546 1.81319 1.81900 1.82481 1.83878 1.85284 1.86285 1.87565 1.88575 1.88923 1.90172 1.90498 1.91096 1.91700 1.92970 1.94739 1.95627 1.97264 1.97679 1.98896 2.00271 2.01014 2.01945 2.02565 2.03362 2.05643 2.06565 2.07838 2.08263 2.10237 2.11436 2.12314 2.12929 2.14640 2.15084 2.16628 2.17926 2.19062 2.19515 2.19916 2.20428 2.22884 2.23921 2.26603 2.27266 2.28443 2.29107 2.29925 2.30944 2.32268 2.33397 2.37119 2.39477 2.41219 2.42149 2.44208 2.44814 2.46661 2.48209 2.49608 2.50958 2.51562 2.52150 2.52763 2.53581 2.54347 2.55324 2.56844 2.57364 2.57498 2.61448 2.61689 2.63945 2.64169 2.65478 2.66449 2.67288 2.67829 2.68667 2.69251 2.70714 2.72076 2.73437 2.74327 2.76172 2.77187 2.78903 2.79922 2.80208 2.81227 2.81667 2.82263 2.82653 2.83228 2.83892 2.85156 2.85897 2.86225 2.86959 2.87602 2.89831 2.91169 2.92342 2.92864 2.94907 2.96550 2.97280 2.99542 3.00933 3.02532 3.03786 3.04905 3.05968 3.08071 3.09493 3.10596 3.12989 3.14910 3.15934 3.17619 3.18229 3.21872 3.22624 3.23116 3.24408 3.25876 3.27311 3.32534 3.35465 3.36145 3.38924 3.41514 3.46392 3.49673 3.53410 3.56687 3.58038 3.59307 3.61300 3.63105 3.68181 3.73514 3.75804 3.77794 3.79381 3.80383 3.81230 3.82178 3.83668 3.83712 3.86578 3.87048 3.91588 3.96347 3.96774 3.99179 4.03039 4.03827 4.04714 4.10201 4.11425 4.14471 4.15343 4.15890 4.16772 4.30197 4.33505 4.42529 4.76436 4.82126 4.86785 4.90455 5.02583 5.04649 5.06863 5.11345 5.18878 5.20872 5.30113 5.35072 5.60190 5.75535 5.86413 6.33842 6.46776 6.74627 7.98324 8.00175 9.78740 17.31935 17.40554 17.46661 17.48173 17.53693 17.53957 23.48027 23.81068 23.81852 23.84178 23.85987 23.86171 23.88041 23.90176 23.91548 23.92154 23.93799 23.94851 23.99478 24.06221 24.13791 25.89412 26.21195 26.66747 35.48231 35.51590 35.70694 49.89307 49.98402 49.98822 66.79986 189.15917 189.18512 215.78219 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 Cl S S F O O O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.449792 0.407136 -0.101818 -0.182300 -0.430685 -0.051935 -0.305244 0.370674 0.248262 -0.031106 -0.382071 -0.347525 -0.167877 -0.234234 -0.630249 -0.144541 -0.529133 -0.437834 -0.143699 0.861880 -0.407218 0.108996 -0.786668 0.023725 -0.219543 0.189118 0.176446 0.185820 0.176159 0.195770 0.214830 0.205425 0.209386 0.215484 0.199000 0.267345 0.272339 0.182243 0.187342 0.186514 -0.00000 2.36405436e+00 -6.24820761e-02 1.55639212e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.0088 -0.1588 3.9560 7.1959 -126.4923 -167.2503 -175.5046 -19.0232 14.6626 8.5586 29.9234 -10.8346 -19.0889 -19.0232 14.6626 8.5586 230.2702 44.8935 -5.7812 -49.7627 -23.3334 37.3504 11.8969 -15.7073 14.5174 8.7275 -9376.6538 -3541.1319 -914.7681 -433.8280 314.1468 -182.7007 61.0453 46.7760 45.1727 -2438.6537 -2032.4825 -797.3491 110.0634 121.0556 -16.8063 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -2327.4018516 6.454E-9 5.332E-6 17.6949803,-4.3139713,-13.381009,-18.6422718,10.3335343,5.5026733 C01 [X(C15H15Cl1F1N3O3S2)] 2.3300749 -0.5111064 1.5246424 0.000002508 -0.000002183 0.000007588 -0.000000418 -0.000001494 -0.000000126 0.000002730 -0.000009674 0.000004640 -0.000004633 0.000001724 0.000007413 0.000004880 0.000006007 -0.000005352 0.000003029 -0.000001534 -0.000006052 0.000001633 -0.000002193 -0.000006935 0.000006012 -0.000005361 0.000002718 0.000012974 -0.000011010 0.000000705 0.000003111 -0.000001973 0.000002552 0.000002453 0.000002005 -0.000004258 0.000000761 -0.000000637 -0.000001590 0.000001259 -0.000000548 -0.000000795 -0.000002905 -0.000000707 -0.000006089 -0.000011375 0.000006343 -0.000000363 -0.000017154 0.000006887 -0.000010428 0.000001806 0.000004741 0.000005258 0.000006293 -0.000003489 0.000002375 0.000001785 -0.000010674 -0.000008535 0.000002128 0.000015648 0.000019182 0.000004622 -0.000000113 0.000009438 -0.000014888 -0.000005378 -0.000005080 -0.000006450 0.000007365 -0.000002345 0.000003411 0.000002778 0.000009925 -0.000005183 -0.000001059 -0.000000541 0.000001142 0.000000257 -0.000001975 0.000001682 0.000002020 -0.000000569 0.000001724 0.000000534 -0.000006055 -0.000000430 -0.000000464 -0.000006590 -0.000001099 -0.000001116 -0.000002484 -0.000000198 0.000000711 0.000000302 0.000001495 0.000002519 -0.000003202 -0.000000312 0.000001374 -0.000005927 0.000001801 0.000001469 0.000000327 -0.000002689 -0.000001967 0.000005989 -0.000001861 -0.000000323 0.000005979 0.000001170 0.000000880 0.000005544 0.000001034 0.000001902 -0.000001458 -0.000001250 -0.000000026 -0.000002424 -0.000000596 -0.000003240 -0.000000763 388.7602031999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;4;8;9;10;5;6;7;2;3;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nCl0S0S0F0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.9101,-1.1315,-.6715;1.4928,.7305,-.8418;-3.32,.7446,1.5506;-.4754,-3.2875,-1.7193;3.7382,2.1134,-1.319;-1.9101,3.6019,.5199;-1.9303,2.2559,-1.2888;3.1453,-.9831,.22;3.941,.0132,-.3981;.9652,-1.8072,.1071;5.1741,-2.2331,.857;6.0159,-1.204,.1014;3.7741,-2.3243,.2628;5.3192,.1505,.1125;1.81,-.8667,-.0891;3.2617,1.0687,-.9003;-.4007,-1.5794,-.0797;-1.1218,-.6311,.6562;-1.1303,-2.359,-.9816;-2.501,-.4583,.5057;-2.4914,-2.219,-1.1689;-3.1767,-1.2699,-.4173;-3.7035,2.0741,.3257;-2.4361,2.6428,-.2519;-.6462,4.168,.0876;5.6308,-3.2239,.8039;5.1042,-1.9548,1.9136;6.9992,-1.0899,.5629;6.1666,-1.5286,-.9331;3.8022,-2.7269,-.7559;3.126,-2.9506,.8698;5.2674,.5572,1.1278;5.8162,.8715,-.5325;-.5888,-.0216,1.3755;-2.9991,-2.845,-1.8908;-4.3234,1.6735,-.4732;-4.2541,2.8282,.8875;-.4068,4.9305,.8245;-.7525,4.6109,-.9029;.1222,3.3946,.0744; Gaussian 16 GINC-VELLON APULGAR Optimization fluthiacet-methyl CONF11 water EM64L-G16RevC.01 114 C1[X(C15H15ClFN3O3S2)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 388.7602031999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;4;8;9;10;5;6;7;2;3;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nCl0S0S0F0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.9101,-1.1315,-.6715;1.4928,.7305,-.8418;-3.32,.7446,1.5506;-.4754,-3.2875,-1.7193;3.7382,2.1134,-1.319;-1.9101,3.6019,.5199;-1.9303,2.2559,-1.2888;3.1453,-.9831,.22;3.941,.0132,-.3981;.9652,-1.8072,.1071;5.1741,-2.2331,.857;6.0159,-1.204,.1014;3.7741,-2.3243,.2628;5.3192,.1505,.1125;1.81,-.8667,-.0891;3.2617,1.0687,-.9003;-.4007,-1.5794,-.0797;-1.1218,-.6311,.6562;-1.1302,-2.359,-.9816;-2.501,-.4583,.5057;-2.4914,-2.219,-1.1689;-3.1767,-1.2699,-.4173;-3.7035,2.0741,.3257;-2.4361,2.6428,-.2519;-.6462,4.168,.0876;5.6308,-3.2239,.8039;5.1042,-1.9548,1.9136;6.9992,-1.0899,.5629;6.1666,-1.5286,-.9331;3.8022,-2.7269,-.7559;3.126,-2.9506,.8698;5.2674,.5572,1.1278;5.8162,.8715,-.5325;-.5888,-.0216,1.3755;-2.9991,-2.845,-1.8908;-4.3234,1.6735,-.4732;-4.2541,2.8282,.8875;-.4068,4.9305,.8245;-.7525,4.6109,-.9029;.1222,3.3946,.0744; Optimization fluthiacet-methyl CONF11 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 36 37 38 39 40 35 32 32 19 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 31.9720718 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 1 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 13.6000000 13.6000000 6.7500000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/14_herbicides/fluthiacet-methyl/gaussian/water/CONF11/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 2 2 3 3 4 5 6 6 7 8 8 8 9 9 10 10 11 11 11 11 12 12 12 13 13 14 14 17 17 18 18 19 20 21 21 23 23 23 25 25 25 22 15 16 20 23 19 16 24 25 24 9 13 15 14 16 15 17 12 13 26 27 14 28 29 30 31 32 33 18 19 20 34 21 22 22 35 24 36 37 38 39 40 1.7574 1.794 1.8019 1.7915 1.848 1.3547 1.2222 1.3387 1.4507 1.2169 1.417 1.4819 1.3755 1.4761 1.352 1.2793 1.3973 1.5293 1.5236 1.0922 1.0948 1.5232 1.0922 1.0947 1.0957 1.0865 1.0949 1.0876 1.4003 1.3977 1.3982 1.083 1.3811 1.4026 1.3911 1.082 1.5044 1.0877 1.0897 1.0871 1.0902 1.0903 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 15 20 24 9 9 13 8 8 14 15 12 12 12 13 13 26 11 11 11 14 14 28 8 8 8 11 11 30 9 9 9 12 12 32 2 2 8 2 2 5 10 10 18 17 17 20 4 4 17 3 3 18 19 19 22 1 1 20 3 3 3 24 24 36 6 6 7 6 6 6 38 38 39 2 3 6 8 8 8 9 9 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 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 23 23 23 24 24 24 25 25 25 25 25 25 16 23 25 13 15 15 14 16 16 17 13 26 27 26 27 27 14 28 29 28 29 29 11 30 31 30 31 31 12 32 33 32 33 33 8 10 10 5 9 9 18 19 19 20 34 34 17 21 21 18 22 22 22 35 35 20 21 21 24 36 37 36 37 37 7 23 23 38 39 40 39 40 40 90.4102 101.0264 116.7454 114.2464 112.8095 119.6667 116.0296 115.3868 121.6714 120.3403 110.6969 110.8678 109.9333 108.117 109.443 107.7097 110.0602 110.9262 110.0718 108.4089 109.4811 107.8404 110.3034 108.4549 106.5459 111.1576 111.39 108.8352 109.9869 108.1283 106.4474 111.019 112.0972 108.9837 109.9528 127.0193 122.9833 123.662 109.5551 126.7745 122.9247 120.3678 116.6217 122.351 118.4735 119.1707 118.776 118.1674 123.053 118.109 123.5156 118.3292 118.7768 119.6225 121.6007 121.651 117.4841 120.8649 110.585 109.893 105.1274 109.7183 111.2229 110.2127 123.7617 112.365 123.8562 105.2838 110.1403 109.9324 110.6307 110.5151 110.2345 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 16 16 15 15 23 23 20 20 20 25 25 24 24 24 13 13 15 15 9 9 9 15 15 15 9 9 13 13 8 8 8 16 16 16 8 8 14 14 17 17 15 15 13 13 13 26 26 26 27 27 27 12 12 12 26 26 26 27 27 27 11 11 11 28 28 28 29 29 29 10 10 19 19 10 10 18 18 17 17 34 34 4 4 17 17 3 3 18 18 19 19 35 35 3 3 36 36 37 37 2 2 2 2 3 3 3 3 3 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 15 15 16 16 20 20 23 23 23 24 24 25 25 25 9 9 9 9 13 13 13 13 13 13 15 15 15 15 14 14 14 14 14 14 16 16 16 16 15 15 17 17 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 24 24 24 24 24 24 8 10 5 9 18 22 24 36 37 7 23 38 39 40 14 16 14 16 11 30 31 11 30 31 2 10 2 10 12 32 33 12 32 33 2 5 2 5 2 8 18 19 14 28 29 14 28 29 14 28 29 8 30 31 8 30 31 8 30 31 9 32 33 9 32 33 9 32 33 20 34 20 34 4 21 4 21 3 22 3 22 22 35 22 35 1 21 1 21 1 20 1 20 6 7 6 7 6 7 7.3451 -170.2663 -178.1557 0.8564 108.5149 -74.0051 -62.6279 58.6496 177.2333 -1.709 176.8373 178.7606 59.468 -62.1908 -52.1979 156.3367 166.6963 15.2309 51.6558 -70.2942 172.6927 -170.1106 67.9394 -49.0737 -13.6502 164.0762 -152.4372 25.2893 52.4069 -68.9708 174.0577 -158.0625 80.5598 -36.4117 -8.9537 170.0197 -158.6657 20.3077 -10.17 172.5068 -60.9529 122.5316 56.4645 176.4357 -64.2939 176.4495 -63.5792 55.6911 -64.5678 55.4034 174.6738 -54.2652 66.0739 -172.3665 -175.8837 -55.5446 66.015 67.057 -172.6038 -51.0442 -53.6786 65.9543 -171.8969 -175.1637 -55.5307 66.618 67.4342 -172.9329 -50.7841 -176.7996 2.3905 -0.1625 179.0276 -3.4641 177.2354 179.8073 0.5069 177.6768 0.0636 -1.5079 -179.1211 179.9604 -0.007 -0.7351 179.2975 2.2585 -177.7633 179.7333 -0.2885 -179.4096 0.6113 0.5571 -179.422 -84.5644 93.9803 154.0548 -27.4005 31.8523 -149.603 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00264 0.00356 0.00365 0.00454 0.00517 0.00540 0.00651 0.00957 0.01133 0.01335 0.01711 0.01800 0.01870 0.01935 0.02074 0.02322 0.02330 0.02366 0.02594 0.02720 0.03023 0.03243 0.03655 0.03825 0.03964 0.04078 0.04255 0.04305 0.04350 0.04924 0.05158 0.05382 0.05440 0.05673 0.06120 0.06781 0.06814 0.07300 0.07621 0.08179 0.08216 0.08274 0.08346 0.09101 0.10404 0.10543 0.11078 0.11951 0.12228 0.12490 0.12659 0.14902 0.15045 0.16238 0.16632 0.17353 0.17600 0.18224 0.18454 0.18620 0.18783 0.18841 0.19571 0.19761 0.19993 0.20182 0.21209 0.21424 0.21881 0.23163 0.23663 0.23720 0.24621 0.25241 0.25752 0.26462 0.26510 0.26661 0.28308 0.28824 0.30253 0.32690 0.32878 0.32991 0.33074 0.33144 0.33372 0.33604 0.33810 0.34026 0.34268 0.34333 0.34477 0.34800 0.35008 0.35091 0.35275 0.35383 0.35965 0.36072 0.36481 0.38639 0.39188 0.41248 0.43487 0.44349 0.45155 0.45973 0.47275 0.47984 0.51568 0.74273 0.80103 0.85152 Angle between quadratic step and forces= 69.16 degrees. 1 2 0.00028555 0.00000007 0.00000002 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 3.32094 3.39012 3.40501 3.38545 3.49219 2.55996 2.30971 2.52984 2.74150 2.29954 2.67777 2.80046 2.59931 2.78949 2.55489 2.41758 2.64051 2.88997 2.87925 2.06402 2.06893 2.87849 2.06391 2.06866 2.07065 2.05324 2.06906 2.05529 2.64614 2.64121 2.64213 2.04659 2.60985 2.65055 2.62885 2.04474 2.84298 2.05541 2.05929 2.05437 2.06027 2.06037 1.57796 1.76324 2.03759 1.99398 1.96890 2.08858 2.02510 2.01388 2.12357 2.10033 1.93202 1.93501 1.91870 1.88700 1.91014 1.87989 1.92091 1.93603 1.92112 1.89209 1.91081 1.88217 1.92516 1.89290 1.85958 1.94007 1.94412 1.89953 1.91963 1.88720 1.85786 1.93765 1.95647 1.90212 1.91904 2.21691 2.14646 2.15831 1.91210 2.21263 2.14544 2.10081 2.03543 2.13543 2.06775 2.07992 2.07303 2.06241 2.14768 2.06139 2.15575 2.06523 2.07305 2.08781 2.12233 2.12321 2.05048 2.10949 1.93007 1.91800 1.83482 1.91495 1.94121 1.92357 2.16005 1.96114 2.16170 1.83755 1.92231 1.91868 1.93087 1.92885 1.92396 0.12820 -2.97171 -3.10940 0.01495 1.89394 -1.29163 -1.09306 1.02363 3.09330 -0.02983 3.08639 3.11996 1.03791 -1.08543 -0.91102 2.72859 2.90940 0.26583 0.90156 -1.22686 3.01406 -2.96899 1.18577 -0.85650 -0.23824 2.86367 -2.66053 0.44138 0.91467 -1.20377 3.03788 -2.75871 1.40603 -0.63550 -0.15627 2.96740 -2.76924 0.35444 -0.17750 3.01081 -1.06383 2.13858 0.98549 3.07938 -1.12214 3.07963 -1.10967 0.97199 -1.12692 0.96697 3.04863 -0.94711 1.15321 -3.00836 -3.06975 -0.96944 1.15218 1.17037 -3.01251 -0.89089 -0.93687 1.15112 -3.00017 -3.05718 -0.96919 1.16270 1.17695 -3.01825 -0.88635 -3.08574 0.04172 -0.00284 3.12462 -0.06046 3.09334 3.13823 0.00885 3.10105 0.00111 -0.02632 -3.12625 3.14090 -0.00012 -0.01283 3.12933 0.03942 -3.10256 3.13694 -0.00504 -3.13129 0.01067 0.00972 -3.13150 -1.47593 1.64027 2.68876 -0.47823 0.55593 -2.61107 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00000 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 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 0.00001 -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 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00004 0.00007 -0.00002 0.00000 -0.00002 -0.00002 0.00001 0.00002 -0.00000 0.00002 -0.00001 0.00005 -0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00004 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00005 0.00002 -0.00000 -0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00003 -0.00000 -0.00002 -0.00002 0.00001 0.00001 0.00002 -0.00001 -0.00000 0.00001 0.00001 -0.00003 0.00002 0.00000 -0.00002 0.00003 -0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00003 0.00000 -0.00004 0.00003 0.00001 0.00003 0.00000 -0.00001 0.00001 0.00001 0.00002 -0.00003 -0.00000 -0.00000 0.00001 -0.00000 0.00002 0.00004 0.00003 0.00005 0.00000 0.00039 0.00041 0.00042 -0.00010 -0.00010 -0.00010 -0.00011 -0.00012 -0.00004 0.00004 -0.00004 0.00004 0.00002 0.00001 0.00002 0.00001 0.00000 0.00001 -0.00002 -0.00004 -0.00001 -0.00003 0.00004 0.00003 0.00004 -0.00006 -0.00006 -0.00005 -0.00005 -0.00006 0.00004 0.00003 -0.00001 0.00002 -0.00016 -0.00014 -0.00000 0.00001 0.00001 0.00001 0.00002 0.00002 0.00001 0.00002 0.00002 -0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00002 -0.00001 -0.00002 -0.00003 -0.00002 -0.00003 -0.00002 -0.00001 -0.00002 0.00006 0.00006 0.00003 0.00004 -0.00001 -0.00005 0.00001 -0.00002 -0.00008 -0.00003 -0.00008 -0.00004 -0.00003 -0.00002 0.00001 0.00002 0.00004 0.00007 -0.00001 0.00002 0.00002 -0.00001 0.00001 -0.00002 -0.00009 -0.00010 -0.00010 -0.00010 -0.00016 -0.00016 -0.00002 -0.00001 -0.00001 -0.00004 0.00007 -0.00002 0.00000 -0.00002 -0.00002 0.00001 0.00002 -0.00000 0.00002 -0.00001 0.00005 -0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00004 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00005 0.00002 -0.00000 -0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00003 -0.00000 -0.00002 -0.00002 0.00001 0.00001 0.00002 -0.00001 -0.00000 0.00001 0.00001 -0.00003 0.00002 0.00000 -0.00002 0.00003 -0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00003 0.00000 -0.00004 0.00003 0.00001 0.00003 0.00000 -0.00001 0.00001 0.00001 0.00002 -0.00003 -0.00000 -0.00000 0.00001 -0.00000 0.00002 0.00004 0.00003 0.00005 0.00000 0.00039 0.00041 0.00042 -0.00010 -0.00010 -0.00010 -0.00011 -0.00012 -0.00004 0.00004 -0.00004 0.00004 0.00002 0.00001 0.00002 0.00001 0.00000 0.00001 -0.00002 -0.00004 -0.00001 -0.00003 0.00004 0.00003 0.00004 -0.00006 -0.00006 -0.00005 -0.00005 -0.00006 0.00004 0.00003 -0.00001 0.00002 -0.00016 -0.00014 -0.00000 0.00001 0.00001 0.00001 0.00002 0.00002 0.00001 0.00002 0.00002 -0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00002 -0.00001 -0.00002 -0.00003 -0.00002 -0.00003 -0.00002 -0.00001 -0.00002 0.00006 0.00006 0.00003 0.00004 -0.00001 -0.00005 0.00001 -0.00002 -0.00008 -0.00003 -0.00008 -0.00004 -0.00003 -0.00002 0.00001 0.00002 0.00004 0.00007 -0.00001 0.00002 0.00002 -0.00001 0.00001 -0.00002 -0.00009 -0.00010 -0.00010 -0.00010 -0.00016 -0.00016 3.32092 3.39011 3.40500 3.38542 3.49226 2.55994 2.30971 2.52982 2.74148 2.29955 2.67779 2.80046 2.59933 2.78948 2.55494 2.41757 2.64052 2.88997 2.87926 2.06402 2.06894 2.87850 2.06391 2.06867 2.07065 2.05324 2.06907 2.05529 2.64614 2.64122 2.64215 2.04659 2.60985 2.65059 2.62885 2.04474 2.84299 2.05541 2.05930 2.05437 2.06027 2.06038 1.57796 1.76329 2.03761 1.99397 1.96889 2.08859 2.02508 2.01387 2.12355 2.10032 1.93203 1.93501 1.91870 1.88700 1.91013 1.87988 1.92091 1.93603 1.92112 1.89210 1.91080 1.88216 1.92515 1.89290 1.85957 1.94007 1.94413 1.89953 1.91963 1.88720 1.85786 1.93765 1.95647 1.90211 1.91905 2.21690 2.14646 2.15833 1.91210 2.21261 2.14542 2.10082 2.03544 2.13544 2.06774 2.07992 2.07305 2.06242 2.14765 2.06141 2.15575 2.06521 2.07308 2.08780 2.12231 2.12322 2.05049 2.10948 1.93004 1.91800 1.83478 1.91498 1.94121 1.92360 2.16005 1.96113 2.16171 1.83756 1.92233 1.91866 1.93087 1.92885 1.92397 0.12819 -2.97169 -3.10936 0.01498 1.89399 -1.29163 -1.09267 1.02404 3.09373 -0.02992 3.08630 3.11986 1.03780 -1.08555 -0.91107 2.72863 2.90936 0.26587 0.90159 -1.22685 3.01407 -2.96898 1.18577 -0.85649 -0.23826 2.86363 -2.66054 0.44135 0.91471 -1.20374 3.03792 -2.75877 1.40597 -0.63556 -0.15632 2.96735 -2.76920 0.35447 -0.17751 3.01083 -1.06399 2.13844 0.98549 3.07940 -1.12213 3.07963 -1.10965 0.97201 -1.12692 0.96699 3.04865 -0.94711 1.15321 -3.00835 -3.06976 -0.96944 1.15218 1.17036 -3.01250 -0.89088 -0.93689 1.15111 -3.00018 -3.05721 -0.96921 1.16267 1.17693 -3.01826 -0.88637 -3.08568 0.04179 -0.00280 3.12466 -0.06047 3.09329 3.13825 0.00883 3.10097 0.00108 -0.02640 -3.12629 3.14088 -0.00014 -0.01282 3.12935 0.03945 -3.10249 3.13693 -0.00502 -3.13127 0.01066 0.00973 -3.13152 -1.47602 1.64017 2.68866 -0.47833 0.55577 -2.61123 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000003 0.001351 0.000286 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.367606e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 2 2 3 3 4 5 6 6 7 8 8 8 9 9 10 10 11 11 11 11 12 12 12 13 13 14 14 17 17 18 18 19 20 21 21 23 23 23 25 25 25 22 15 16 20 23 19 16 24 25 24 9 13 15 14 16 15 17 12 13 26 27 14 28 29 30 31 32 33 18 19 20 34 21 22 22 35 24 36 37 38 39 40 1.7574 1.794 1.8019 1.7915 1.848 1.3547 1.2222 1.3387 1.4507 1.2169 1.417 1.4819 1.3755 1.4761 1.352 1.2793 1.3973 1.5293 1.5236 1.0922 1.0948 1.5232 1.0922 1.0947 1.0957 1.0865 1.0949 1.0876 1.4003 1.3977 1.3982 1.083 1.3811 1.4026 1.3911 1.082 1.5044 1.0877 1.0897 1.0871 1.0902 1.0903 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 15 20 24 9 9 13 8 8 14 15 12 12 12 13 13 26 11 11 11 14 14 28 8 8 8 11 11 30 9 9 9 12 12 32 2 2 8 2 2 5 10 10 18 17 17 20 4 4 17 3 3 18 19 19 22 1 1 20 3 3 3 24 24 36 6 6 7 6 6 6 38 38 39 2 3 6 8 8 8 9 9 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 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 23 23 23 24 24 24 25 25 25 25 25 25 16 23 25 13 15 15 14 16 16 17 13 26 27 26 27 27 14 28 29 28 29 29 11 30 31 30 31 31 12 32 33 32 33 33 8 10 10 5 9 9 18 19 19 20 34 34 17 21 21 18 22 22 22 35 35 20 21 21 24 36 37 36 37 37 7 23 23 38 39 40 39 40 40 90.4102 101.0264 116.7454 114.2464 112.8095 119.6667 116.0296 115.3868 121.6714 120.3403 110.6969 110.8678 109.9333 108.117 109.443 107.7097 110.0602 110.9262 110.0718 108.4089 109.4811 107.8404 110.3034 108.4549 106.5459 111.1576 111.39 108.8352 109.9869 108.1283 106.4474 111.019 112.0972 108.9837 109.9528 127.0193 122.9833 123.662 109.5551 126.7745 122.9247 120.3678 116.6217 122.351 118.4735 119.1707 118.776 118.1674 123.053 118.109 123.5156 118.3292 118.7768 119.6225 121.6007 121.651 117.4841 120.8649 110.585 109.893 105.1274 109.7183 111.2229 110.2127 123.7617 112.365 123.8562 105.2838 110.1403 109.9324 110.6307 110.5151 110.2345 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 16 16 15 15 23 23 20 20 20 25 25 24 24 24 13 13 15 15 9 9 9 15 15 15 9 9 13 13 8 8 8 16 16 16 8 8 14 14 17 17 15 15 13 13 13 26 26 26 27 27 27 12 12 12 26 26 26 27 27 27 11 11 11 28 28 28 29 29 29 10 10 19 19 10 10 18 18 17 17 34 34 4 4 17 17 3 3 18 18 19 19 35 35 3 3 36 36 37 2 2 2 2 3 3 3 3 3 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 15 15 16 16 20 20 23 23 23 24 24 25 25 25 9 9 9 9 13 13 13 13 13 13 15 15 15 15 14 14 14 14 14 14 16 16 16 16 15 15 17 17 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 24 24 24 24 24 8 10 5 9 18 22 24 36 37 7 23 38 39 40 14 16 14 16 11 30 31 11 30 31 2 10 2 10 12 32 33 12 32 33 2 5 2 5 2 8 18 19 14 28 29 14 28 29 14 28 29 8 30 31 8 30 31 8 30 31 9 32 33 9 32 33 9 32 33 20 34 20 34 4 21 4 21 3 22 3 22 22 35 22 35 1 21 1 21 1 20 1 20 6 7 6 7 6 7.3451 -170.2663 -178.1557 0.8564 108.5149 -74.0051 -62.6279 58.6496 177.2333 -1.709 176.8373 178.7606 59.468 -62.1908 -52.1979 156.3367 166.6963 15.2309 51.6558 -70.2942 172.6927 -170.1106 67.9394 -49.0737 -13.6502 164.0762 -152.4372 25.2893 52.4069 -68.9708 174.0577 -158.0625 80.5598 -36.4117 -8.9537 170.0197 -158.6657 20.3077 -10.17 172.5068 -60.9529 122.5316 56.4645 176.4357 -64.2939 176.4495 -63.5792 55.6911 -64.5678 55.4034 174.6738 -54.2652 66.0739 -172.3665 -175.8837 -55.5446 66.015 67.057 -172.6038 -51.0442 -53.6786 65.9543 -171.8969 -175.1637 -55.5307 66.618 67.4342 -172.9329 -50.7841 -176.7996 2.3905 -0.1625 179.0276 -3.4641 177.2354 179.8073 0.5069 177.6768 0.0636 -1.5079 -179.1211 179.9604 -0.007 -0.7351 179.2975 2.2585 -177.7633 179.7333 -0.2885 -179.4096 0.6113 0.5571 -179.422 -84.5644 93.9803 154.0548 -27.4005 31.8523 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 689 A 664 A 664 1065 689 104 104 2745.0670138791 40 40 40 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 -0.0481848068 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 6.670263 0.000000 3.314509 5.374634 0.000000 5.041073 4.559372 5.919611 0.000000 9.259618 2.679923 7.741185 6.861803 0.000000 5.729242 4.656103 3.348807 7.384884 6.123756 0.000000 4.553496 3.774113 3.503944 5.747236 5.670301 2.254692 0.000000 8.105850 2.606614 6.823099 4.709585 3.508376 6.831500 6.207117 0.000000 8.928999 2.589464 7.553473 5.669652 2.302240 6.925177 6.347855 1.417016 0.000000 5.965002 2.760193 5.192125 2.757199 5.009461 6.139766 5.180804 2.333369 3.524886 0.000000 10.258654 5.022055 9.027565 6.298084 5.068515 9.184106 8.673383 2.466690 2.853376 4.296358 0.000000 10.953541 5.009073 9.646580 7.056442 4.267484 9.278728 8.777566 2.881613 2.456886 5.086650 1.529305 0.000000 8.815309 3.969432 7.835935 4.786905 4.711426 8.215637 7.478314 1.481938 2.434912 2.860318 1.523633 2.511425 0.000000 10.339065 3.986060 8.778197 6.982328 2.898658 8.021338 7.677979 2.454124 1.476132 4.773917 2.501413 1.523231 2.921464 0.000000 6.750439 1.793972 5.621546 3.706827 3.756599 5.846311 5.017926 1.375495 2.326183 1.279326 3.752235 4.223739 2.471022 3.659244 0.000000 8.465809 1.801851 7.030652 5.797626 1.222244 5.931417 5.340070 2.340623 1.351990 3.815682 4.200925 3.708740 3.623283 2.470330 2.551722 0.000000 4.570027 3.082440 4.071979 2.368862 5.683552 5.429890 4.302371 3.608198 4.635544 1.397296 5.690615 6.430154 4.254511 5.978859 2.322728 4.593289 0.000000 4.045298 3.306663 2.743100 3.621792 5.920570 4.307987 3.573722 4.303682 5.211415 2.457678 6.499580 7.182123 5.195269 6.510978 3.034193 4.952433 1.400277 0.000000 3.986208 4.055215 4.565017 1.354672 6.619514 6.196394 4.693749 4.649394 5.629009 2.424982 6.568190 7.319493 5.059852 7.006449 3.415908 5.571748 1.397668 2.380801 0.000000 2.764517 4.379413 1.791504 4.130157 6.990737 4.102986 3.303391 5.677790 6.522201 3.740726 7.885468 8.559082 6.551148 7.853728 4.370971 6.125084 2.451708 1.398155 2.775570 0.000000 2.698158 4.967936 4.106743 2.347086 7.589486 6.088795 4.511539 5.935340 6.852237 3.707500 7.928685 8.661329 6.427810 8.262102 4.636437 6.631648 2.442630 2.780003 1.381072 2.429928 0.000000 1.757368 5.097623 2.819884 3.614226 7.750819 5.120298 3.839803 6.360452 7.232480 4.209368 8.502186 9.207484 7.063088 8.630103 5.013710 6.866911 2.813514 2.404861 2.385866 1.402612 1.391126 0.000000 3.567304 5.492676 1.847988 6.583964 7.621333 2.363950 2.404974 7.500838 7.950464 6.075235 9.881569 10.259784 8.675443 9.227929 6.262495 7.143319 4.941677 3.753987 5.289838 2.809084 4.704617 3.465791 0.000000 4.532295 4.409181 2.762861 6.416042 6.288101 1.338735 1.216864 6.672396 6.899550 5.612469 9.105971 9.292961 7.968866 8.154068 5.511115 5.946626 4.690288 3.642854 5.220664 3.192885 4.947840 3.985598 1.504439 0.000000 6.843998 4.153965 4.583517 7.673173 5.042084 1.450738 2.683145 6.397365 6.208154 6.188669 8.685740 8.558201 7.856175 7.192168 5.604686 5.084595 5.754980 4.855964 6.631620 5.001669 6.765858 6.019004 3.713192 2.375899 0.000000 10.847322 5.955541 9.819489 6.607290 6.047809 10.175353 9.569571 3.397049 3.844314 4.925483 1.092232 2.172958 2.132932 3.458547 4.577336 5.190708 6.313798 7.234724 7.046122 8.594393 8.418519 9.103901 10.743620 10.030284 9.723853 0.000000 10.375217 5.276853 8.853508 6.790093 5.372772 9.056511 8.801620 2.765838 3.251147 4.518452 1.094830 2.163115 2.151892 2.778950 4.005775 4.522690 5.866660 6.488091 6.885739 7.877844 8.201449 8.629875 9.814681 9.092986 8.595921 1.766108 0.000000 11.973165 5.967228 10.527440 8.118375 4.943423 10.069348 9.713845 3.870679 3.390103 6.093612 2.173647 1.092174 3.466369 2.136308 5.234792 4.557404 7.443890 8.134487 8.371659 9.521385 9.713187 10.224607 11.163106 10.179471 9.291070 2.546512 2.482723 0.000000 11.086873 5.191947 10.066365 6.915790 4.394383 9.678181 8.944720 3.279612 2.759788 5.311735 2.164767 1.094687 2.790695 2.151918 4.486700 3.896876 6.622719 7.513458 7.344126 8.851179 8.688694 9.361097 10.582172 9.584913 8.939089 2.485673 3.068282 1.767416 0.000000 8.857556 4.158684 8.252090 4.420458 4.873461 8.620504 7.614054 2.103533 2.766869 3.104719 2.174227 2.820426 1.095739 3.366754 2.806029 3.836651 4.408917 5.534630 4.951323 6.816816 6.327566 7.137405 8.975232 8.246463 8.248620 2.454289 3.068731 3.826220 2.656669 0.000000 8.382325 4.375799 7.461173 4.448259 5.550717 8.271724 7.571866 2.072144 3.325066 2.560925 2.170149 3.463050 1.086528 3.873060 2.644609 4.393932 3.901238 4.844533 4.679050 6.165054 6.020517 6.648727 8.496214 7.967511 8.094195 2.520486 2.448308 4.307948 3.810241 1.774801 0.000000 10.472347 4.261119 8.599841 7.474439 3.278330 7.820319 7.780242 2.774906 2.093689 5.014119 2.804961 2.171505 3.358768 1.094900 3.932190 2.897930 6.176597 6.515833 7.340554 7.859169 8.554596 8.776592 9.133535 8.099201 7.006506 3.812247 2.637111 2.455820 3.066955 4.059589 4.117874 0.000000 10.912557 4.336752 9.371507 7.634790 2.545437 8.261891 7.905453 3.337633 2.066637 5.578260 3.461497 2.179347 3.875105 1.087612 4.389509 2.588416 6.697876 7.197662 7.674051 8.486576 8.886653 9.245048 9.633635 8.444888 7.281081 4.311925 3.805080 2.538994 2.458404 4.129763 4.879783 1.776642 0.000000 4.908718 3.132887 2.842027 4.500748 5.526408 3.950688 3.752977 4.025257 4.864792 2.685547 6.194380 6.829619 5.057165 6.043936 2.934875 4.603684 2.140020 1.083010 3.363418 2.145657 3.862963 3.386716 3.898100 3.627621 4.383393 7.018856 6.036269 7.705814 7.296307 5.580538 4.757607 5.889943 6.742536 0.000000 2.841580 5.836242 4.983136 2.567930 8.384750 6.968528 5.246316 6.758345 7.652651 4.558951 8.644415 9.377247 7.126353 9.065365 5.503368 7.449506 3.410800 3.861753 2.134344 3.418741 1.082029 2.164139 5.441151 5.754903 7.657132 9.048757 8.996028 10.443551 9.309162 6.896373 6.719295 9.435149 9.662669 4.944692 0.000000 2.872550 5.903702 2.442535 6.400919 8.117774 3.244856 2.594513 7.957363 8.429950 6.357821 10.355415 10.747706 9.060582 9.779754 6.649784 7.621144 5.111170 4.103389 5.168761 2.970539 4.358021 3.159435 1.087677 2.133207 4.478662 11.167022 10.379866 11.700980 10.977530 9.245015 8.870233 9.787448 10.171478 4.498770 4.917375 0.000000 4.305758 6.357490 2.377740 7.646912 8.322022 2.495621 3.234817 8.349967 8.759996 7.024021 10.700869 11.061209 9.559807 9.970918 7.167957 7.923311 5.933853 4.672434 6.337083 3.744295 5.728002 4.433701 1.089731 2.153553 3.930849 11.590748 10.559699 11.920333 11.440605 9.922916 9.373432 9.791569 10.356450 4.668394 6.440410 1.785944 0.000000 7.698389 4.901537 5.151291 8.602961 5.450782 2.029272 3.733726 6.924815 6.676701 6.913305 9.081012 8.911025 8.392108 7.492823 6.273505 5.598755 6.572359 5.609903 7.544674 5.790177 7.709408 6.903599 4.390489 3.241961 1.087124 10.146256 8.886195 9.547905 9.381814 8.879729 8.636843 7.170396 7.552630 4.985970 8.634327 5.256634 4.384722 0.000000 7.093200 4.483570 5.249765 7.945264 5.155215 2.093436 2.661218 6.909840 6.589599 6.720290 9.222916 8.979599 8.363358 7.602088 6.101880 5.353544 6.254623 5.481396 6.980530 5.544144 7.052806 6.379346 4.080843 2.670529 1.090246 10.249044 9.238056 9.733264 9.250283 8.637737 8.681112 7.536288 7.567542 5.165041 7.849419 4.643729 4.317988 1.790444 0.000000 6.809248 3.132975 4.588082 6.944430 4.081437 2.090902 2.714385 5.322057 5.122572 5.269788 7.602980 7.475556 6.788060 6.126541 4.586342 4.026926 5.003759 4.253522 5.982298 4.681019 6.315842 5.734323 4.055005 2.686381 1.090303 8.641809 7.537825 8.224509 7.860511 7.190632 7.065236 5.969396 6.257453 3.724071 7.248297 4.798541 4.487124 1.789241 1.788757 0.000000 C15H15ClFN3O3S2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 388.7602031999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;4;8;9;10;5;6;7;2;3;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nCl0S0S0F0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.7697,-1.8119,-.4096;1.3109,.9115,-.7288;-3.479,.4312,1.6613;-.0671,-3.3976,-1.2953;3.3451,2.5556,-1.3127;-2.4732,3.3719,.4142;-2.2875,1.9034,-1.2867;3.1768,-.4682,.4585;3.8311,.5803,-.2347;1.1347,-1.5961,.4112;5.3544,-1.3695,1.1865;6.0511,-.2926,.3537;3.9866,-1.7008,.6026;5.1716,.9478,.2624;1.8414,-.564,.143;3.0155,1.489,-.8151;-.2478,-1.5768,.2093;-1.1015,-.6862,.8717;-.8525,-2.517,-.6297;-2.4898,-.7204,.71;-2.218,-2.5839,-.8255;-3.0365,-1.6863,-.1477;-4.0331,1.5973,.3391;-2.8523,2.2928,-.2816;-1.2969,4.0752,-.0615;5.9458,-2.2875,1.2085;5.2362,-1.0247,2.2189;7.0043,-.0071,.8039;6.2556,-.6701,-.6533;4.0806,-2.1714,-.3825;3.4269,-2.3641,1.2563;5.0537,1.4187,1.2438;5.5689,1.6805,-.4363;-.6659,.0447,1.5418;-2.6262,-3.3277,-1.497;-4.5833,1.0545,-.4263;-4.6892,2.307,.8424;-1.1735,4.9173,.6149;-1.4546,4.4227,-1.0828;-.4277,3.4186,-.0166; 0.2871952 0.1106717 0.0878492 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= 664 RedAO= T EigKep= 1.66D-06 NBF= 664 NBsUse= 662 1.00D-06 EigRej= 9.14D-07 NBFU= 662 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= 676 676 676 676 676 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -2327.40185159638 -2327.40185159632 0.000000000051 -2327.40185160 2 2.320979268244e+03 -1.098070773317e+04 3.587295881098e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323658491 LenY= 11323183081 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= 40. Will process 41 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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. 12383 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 11324620800 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= 740000000 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 5.80D-14 1.00D-09 XBig12= 3.47D+02 6.37D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 5.80D-14 1.00D-09 XBig12= 5.86D+01 1.08D+00. 120 vectors produced by pass 2 Test12= 5.80D-14 1.00D-09 XBig12= 6.82D-01 7.26D-02. 120 vectors produced by pass 3 Test12= 5.80D-14 1.00D-09 XBig12= 4.17D-03 5.73D-03. 120 vectors produced by pass 4 Test12= 5.80D-14 1.00D-09 XBig12= 1.73D-05 4.01D-04. 115 vectors produced by pass 5 Test12= 5.80D-14 1.00D-09 XBig12= 3.64D-08 1.39D-05. 58 vectors produced by pass 6 Test12= 5.80D-14 1.00D-09 XBig12= 5.82D-11 5.47D-07. 3 vectors produced by pass 7 Test12= 5.80D-14 1.00D-09 XBig12= 9.18D-14 1.99D-08. 1 vectors produced by pass 8 Test12= 5.80D-14 1.00D-09 XBig12= 1.48D-16 1.08D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 777 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 381.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 468.155 23.441 383.428 3.143 6.526 291.980 469.179 14.156 410.300 2.462 10.063 326.940 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT46215.800S 2023-03-10T05:43:45.000 -101.56646 -88.89406 -88.86701 -24.70674 -19.18259 -19.12994 -19.12986 -14.40645 -14.40290 -14.32269 -10.32536 -10.32034 -10.30290 -10.27762 -10.25677 -10.23700 -10.22878 -10.22045 -10.21673 -10.21669 -10.21374 -10.20179 -10.20038 -10.17228 -10.17192 -9.48117 -7.98093 -7.95260 -7.24576 -7.23608 -7.23554 -5.94405 -5.94083 -5.93548 -5.91681 -5.91316 -5.90577 -1.24503 -1.12290 -1.09609 -1.05200 -1.03634 -0.96901 -0.91394 -0.88582 -0.85345 -0.84092 -0.82481 -0.78992 -0.77861 -0.75964 -0.73112 -0.72425 -0.67790 -0.67487 -0.66213 -0.64209 -0.61596 -0.60100 -0.57574 -0.56555 -0.55421 -0.53405 -0.53174 -0.51665 -0.50585 -0.50147 -0.49902 -0.49350 -0.49221 -0.48699 -0.47408 -0.47058 -0.45837 -0.45328 -0.45059 -0.44662 -0.44505 -0.43739 -0.43010 -0.42025 -0.41249 -0.40494 -0.40073 -0.39019 -0.38883 -0.37727 -0.37142 -0.36295 -0.35683 -0.35207 -0.34715 -0.33986 -0.32919 -0.32750 -0.32312 -0.31848 -0.30375 -0.29618 -0.28809 -0.27729 -0.25585 -0.24398 -0.23047 -0.05162 -0.04226 -0.02961 -0.02048 -0.01633 -0.00978 -0.00350 0.00235 0.01353 0.01621 0.02244 0.02304 0.02481 0.03127 0.03525 0.03724 0.04143 0.04320 0.04486 0.05412 0.05862 0.06130 0.06200 0.06273 0.06939 0.07163 0.07567 0.07964 0.08043 0.08400 0.08851 0.08883 0.09047 0.09416 0.09806 0.10078 0.10362 0.10615 0.10988 0.11089 0.11498 0.11734 0.12075 0.12411 0.12929 0.13017 0.13229 0.13445 0.13765 0.14218 0.14284 0.14397 0.15021 0.15390 0.15464 0.15656 0.16093 0.16436 0.16528 0.16826 0.16964 0.17411 0.17618 0.17809 0.18179 0.18506 0.18947 0.19096 0.19430 0.19700 0.19774 0.20069 0.20322 0.20708 0.20806 0.21401 0.21567 0.21771 0.21913 0.22327 0.22423 0.22499 0.23042 0.23364 0.23566 0.23809 0.24174 0.24263 0.24623 0.24806 0.25084 0.25416 0.25439 0.25726 0.26269 0.26624 0.26823 0.26894 0.27421 0.27675 0.28085 0.28334 0.28407 0.28781 0.29225 0.29378 0.29629 0.30024 0.30374 0.30506 0.30618 0.31093 0.31835 0.32300 0.32405 0.33021 0.33329 0.33444 0.33567 0.33841 0.34573 0.35056 0.35178 0.35551 0.35831 0.36069 0.36463 0.36963 0.37218 0.37594 0.37876 0.38654 0.38788 0.39166 0.39762 0.40319 0.40533 0.40748 0.40880 0.41697 0.41970 0.42127 0.43491 0.44097 0.44772 0.45456 0.46226 0.46482 0.47008 0.47611 0.47984 0.48740 0.48992 0.49148 0.50339 0.50982 0.51907 0.52338 0.52659 0.53691 0.54703 0.54829 0.55081 0.55616 0.56604 0.56894 0.57478 0.58557 0.58922 0.59372 0.59548 0.60182 0.60527 0.61205 0.61584 0.62757 0.63212 0.63757 0.64769 0.65167 0.65721 0.66033 0.66428 0.67181 0.67556 0.68036 0.69194 0.69316 0.70116 0.70578 0.70980 0.71731 0.71831 0.72104 0.72633 0.73375 0.73712 0.73968 0.74358 0.75065 0.75123 0.75820 0.75979 0.76281 0.77484 0.78332 0.78748 0.79580 0.79908 0.80430 0.80677 0.81765 0.82696 0.84193 0.84523 0.84825 0.86221 0.87044 0.87503 0.87705 0.88398 0.88954 0.89107 0.90123 0.90506 0.90942 0.91798 0.91983 0.92711 0.93423 0.93747 0.94680 0.95645 0.96274 0.97121 0.97782 0.98339 0.99326 1.00058 1.01101 1.01624 1.02253 1.02950 1.03188 1.04580 1.05692 1.06319 1.06593 1.07617 1.08227 1.10211 1.11034 1.11443 1.11977 1.13031 1.13605 1.15212 1.15793 1.16441 1.17084 1.17349 1.19102 1.20064 1.20537 1.21666 1.21781 1.22829 1.23796 1.24412 1.25299 1.26312 1.27296 1.28230 1.29149 1.29787 1.30851 1.31890 1.32321 1.35075 1.35898 1.36384 1.37797 1.39278 1.40893 1.41615 1.42647 1.43789 1.44838 1.45879 1.47237 1.48932 1.49281 1.50166 1.51050 1.51482 1.52334 1.54367 1.54886 1.55688 1.56227 1.56657 1.57146 1.57427 1.58059 1.58551 1.58935 1.60406 1.61259 1.62194 1.62944 1.63590 1.63920 1.64416 1.65163 1.66057 1.66532 1.67206 1.67378 1.68590 1.69531 1.70103 1.71188 1.71604 1.72028 1.73585 1.74401 1.74595 1.75172 1.75645 1.76997 1.77348 1.78176 1.78799 1.79758 1.79845 1.80546 1.81319 1.81900 1.82481 1.83878 1.85284 1.86285 1.87565 1.88575 1.88923 1.90172 1.90498 1.91096 1.91700 1.92970 1.94739 1.95627 1.97264 1.97679 1.98896 2.00271 2.01014 2.01945 2.02565 2.03362 2.05643 2.06565 2.07838 2.08263 2.10237 2.11436 2.12314 2.12929 2.14640 2.15084 2.16628 2.17926 2.19062 2.19515 2.19916 2.20428 2.22884 2.23921 2.26603 2.27266 2.28443 2.29107 2.29925 2.30944 2.32268 2.33397 2.37119 2.39477 2.41219 2.42149 2.44208 2.44814 2.46661 2.48209 2.49608 2.50958 2.51562 2.52150 2.52763 2.53581 2.54347 2.55324 2.56844 2.57364 2.57498 2.61448 2.61689 2.63945 2.64169 2.65478 2.66449 2.67288 2.67829 2.68667 2.69251 2.70714 2.72076 2.73437 2.74327 2.76172 2.77187 2.78903 2.79922 2.80208 2.81227 2.81667 2.82263 2.82653 2.83228 2.83892 2.85156 2.85897 2.86225 2.86959 2.87602 2.89831 2.91169 2.92342 2.92864 2.94907 2.96550 2.97280 2.99542 3.00933 3.02532 3.03786 3.04905 3.05968 3.08071 3.09493 3.10596 3.12989 3.14910 3.15934 3.17619 3.18229 3.21872 3.22624 3.23116 3.24408 3.25876 3.27311 3.32534 3.35465 3.36145 3.38924 3.41514 3.46392 3.49673 3.53410 3.56687 3.58038 3.59307 3.61300 3.63105 3.68181 3.73514 3.75804 3.77794 3.79381 3.80383 3.81230 3.82178 3.83668 3.83712 3.86578 3.87048 3.91588 3.96347 3.96774 3.99179 4.03039 4.03827 4.04714 4.10201 4.11425 4.14471 4.15343 4.15890 4.16772 4.30197 4.33505 4.42529 4.76436 4.82126 4.86785 4.90455 5.02583 5.04649 5.06863 5.11345 5.18878 5.20872 5.30113 5.35072 5.60190 5.75535 5.86413 6.33842 6.46776 6.74627 7.98324 8.00175 9.78740 17.31935 17.40554 17.46661 17.48173 17.53693 17.53957 23.48027 23.81068 23.81852 23.84178 23.85987 23.86171 23.88041 23.90176 23.91548 23.92154 23.93799 23.94851 23.99478 24.06221 24.13791 25.89412 26.21195 26.66747 35.48231 35.51590 35.70694 49.89307 49.98402 49.98822 66.79986 189.15917 189.18512 215.78219 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 Cl S S F O O O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.449792 0.407136 -0.101818 -0.182300 -0.430685 -0.051935 -0.305244 0.370674 0.248262 -0.031106 -0.382071 -0.347525 -0.167877 -0.234234 -0.630249 -0.144541 -0.529133 -0.437834 -0.143699 0.861880 -0.407218 0.108996 -0.786668 0.023725 -0.219543 0.189118 0.176446 0.185820 0.176159 0.195770 0.214830 0.205425 0.209386 0.215484 0.199000 0.267345 0.272339 0.182243 0.187342 0.186514 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Cl S S F O O O N N N C C C C C C C C C C C C C C C 0.449792 0.407136 -0.101818 -0.182300 -0.430685 -0.051935 -0.305244 0.370674 0.248262 -0.031106 -0.016508 0.014454 0.242723 0.180576 -0.630249 -0.144541 -0.529133 -0.222351 -0.143699 0.861880 -0.208218 0.108996 -0.246985 0.023725 0.336556 0.00000 2.36405399e+00 -6.24818471e-02 1.55639212e+00 4.68154659e+02 2.34411898e+01 3.83427890e+02 3.14252256e+00 6.52589552e+00 2.91980233e+02 -4.4566 -2.5662 0.0025 0.0027 0.0032 7.5126 16.8213 28.8060 30.5295 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.7371 28.7790 30.4603 37.4594 47.2873 58.2247 73.8775 79.0288 105.8833 112.3635 116.6986 131.3792 157.4253 174.2924 187.6946 215.0083 232.9808 237.1213 263.9056 274.7701 291.1714 294.0881 309.4107 329.5615 371.8789 394.9889 409.6258 415.4975 430.0680 436.0590 461.3303 467.6042 480.6599 530.5244 576.7456 578.1251 585.2012 591.9291 610.2092 636.3199 651.4046 671.0450 678.7306 688.1634 737.6813 746.0556 797.7696 830.0612 838.3493 849.7228 862.0540 873.2047 903.7703 912.9143 928.2502 940.4887 946.6669 961.6950 996.1722 1010.2009 1083.1070 1094.4077 1129.5901 1136.4990 1143.6683 1157.9078 1169.2482 1172.7043 1189.6073 1207.9388 1248.9853 1261.6184 1263.4801 1271.7973 1282.0751 1283.0242 1287.9323 1297.3822 1354.0830 1358.3210 1374.1007 1387.3687 1391.4246 1397.8886 1404.2551 1451.1483 1468.9734 1469.2025 1473.8916 1475.3170 1477.7404 1483.2559 1489.9252 1494.5377 1584.0076 1620.9113 1655.8649 1701.6468 1831.8938 3031.0993 3036.9391 3040.3919 3044.8532 3058.6211 3091.1856 3095.7605 3097.6915 3141.0915 3149.6555 3154.6113 3164.1538 3171.3236 3196.4493 3211.6830 6.1677 6.8609 6.4000 6.8615 7.6337 8.3008 5.3949 6.5071 4.3472 5.8698 5.3278 5.0211 4.8393 1.5374 3.7238 14.3862 4.3640 2.8970 10.2907 8.5102 3.6324 3.2086 6.6153 5.2845 9.1142 3.4823 5.4740 7.6224 3.6045 6.0174 5.3175 3.2172 4.5942 5.8144 3.9293 6.4694 7.4779 8.1585 5.3584 8.1717 8.0439 5.9528 7.3181 5.2227 4.1208 5.8288 6.3293 5.8655 3.2359 1.4528 3.5101 1.5432 2.3359 1.7854 2.6029 1.7890 2.1900 5.8023 2.2941 6.0975 1.6515 3.9917 1.9226 2.0084 1.6146 2.8474 1.2834 4.8165 1.4925 1.4414 2.8322 1.4525 1.8701 1.5912 1.7528 1.4882 1.5823 8.1345 3.2511 1.3701 5.6067 1.5131 1.4802 1.9369 1.8219 1.1070 1.1770 1.0867 1.0624 1.1003 1.0437 1.0870 1.1070 3.1755 8.6919 7.6469 11.2694 10.5863 12.3027 1.0715 1.0685 1.0638 1.0653 1.0295 1.0976 1.1034 1.0578 1.1089 1.0967 1.0950 1.1098 1.1072 1.0918 1.0937 0.0010 0.0033 0.0035 0.0057 0.0101 0.0166 0.0173 0.0239 0.0287 0.0437 0.0427 0.0511 0.0707 0.0275 0.0773 0.3918 0.1396 0.0960 0.4223 0.3786 0.1814 0.1635 0.3731 0.3382 0.7426 0.3201 0.5412 0.7753 0.3928 0.6741 0.6668 0.4145 0.6254 0.9642 0.7701 1.2740 1.5088 1.6842 1.1755 1.9495 2.0110 1.5793 1.9863 1.4572 1.3212 1.9115 2.3733 2.3811 1.3400 0.6180 1.5369 0.6933 1.1241 0.8767 1.3214 0.9323 1.1563 3.1617 1.3413 3.6662 1.1415 2.8169 1.4454 1.5284 1.2443 2.2493 1.0338 3.9027 1.2444 1.2392 2.6031 1.3622 1.7589 1.5164 1.6975 1.4434 1.5464 8.0671 3.5121 1.4894 6.2373 1.7160 1.6885 2.2300 2.1168 1.3734 1.4964 1.3821 1.3598 1.4110 1.3429 1.4090 1.4479 4.1791 12.8493 11.8374 18.2054 18.0606 24.3250 5.8002 5.8064 5.7937 5.8190 5.6742 6.1792 6.2305 5.9806 6.4460 6.4099 6.4205 6.5466 6.5611 6.5723 6.6468 2.4025 0.7703 1.7733 1.2741 0.9034 3.7970 2.2486 0.2851 1.8518 4.9677 5.6738 1.2755 1.9540 2.5990 5.7867 0.6134 5.7465 3.7618 2.3411 14.6886 20.7387 30.7848 36.8594 1.1978 6.9895 38.6870 10.5348 5.7095 18.6004 4.8048 15.1606 8.9202 20.3826 8.0653 38.4183 3.9077 22.6604 8.6066 36.9890 27.5331 27.7701 32.3484 21.8308 8.3467 3.6154 141.1387 9.1891 54.5455 27.1543 6.7596 65.2118 14.7204 12.8979 77.4900 17.5348 6.7503 20.0536 40.6422 3.4797 78.6296 2.3094 40.2301 36.1601 64.3010 364.5930 51.4121 4.9029 206.4983 7.3543 5.7671 739.4136 160.6783 148.0133 55.3871 181.1708 126.7345 12.0714 23.6062 122.2518 3.2798 16.6441 2.3311 9.0844 1.9532 24.1188 23.8943 26.1687 12.3480 18.7990 16.5158 21.3754 43.5183 35.9164 271.0106 85.5529 54.6300 2021.8167 582.2163 1454.3610 36.7526 29.5017 37.8749 62.7240 27.9314 39.7762 66.4121 3.2028 20.1639 7.4673 7.1074 2.5630 13.5291 3.0744 4.7819 -0.00 -0.03 0.09 0.03 0.08 0.12 0.05 0.03 -0.01 -0.03 -0.04 -0.00 0.03 0.10 0.23 -0.11 0.07 -0.14 -0.04 -0.03 -0.05 0.03 -0.04 -0.02 0.03 0.01 0.06 0.02 -0.01 -0.07 0.03 -0.14 -0.15 0.03 -0.07 -0.06 0.01 -0.07 -0.15 0.04 -0.05 0.07 0.02 0.00 -0.00 0.03 0.06 0.15 0.01 -0.01 -0.04 0.03 0.01 -0.03 -0.01 -0.02 -0.00 0.02 0.01 -0.00 -0.01 -0.03 0.03 0.00 -0.01 0.03 -0.02 -0.02 -0.03 -0.06 0.00 -0.07 -0.16 0.11 -0.19 0.02 -0.15 -0.25 0.06 -0.24 -0.11 0.04 -0.13 -0.06 0.00 0.02 -0.10 -0.01 0.02 -0.20 0.02 -0.12 -0.20 0.07 -0.14 0.11 0.04 0.01 0.13 0.04 0.02 -0.05 -0.03 -0.04 0.06 -0.02 -0.06 -0.00 -0.03 -0.03 -0.04 -0.21 0.16 -0.25 -0.19 0.03 -0.22 -0.12 0.16 -0.16 -0.04 0.01 0.07 -0.07 -0.02 -0.01 0.07 0.03 -0.02 -0.09 -0.12 -0.01 -0.14 0.11 0.14 0.22 -0.04 -0.02 0.12 -0.02 -0.06 -0.04 -0.00 -0.05 -0.07 0.06 0.03 -0.00 -0.07 -0.11 -0.03 0.07 -0.01 -0.05 0.15 0.07 0.01 0.03 -0.08 -0.11 0.11 0.10 -0.03 -0.03 -0.06 -0.10 0.07 0.07 -0.01 -0.07 -0.06 0.02 -0.05 -0.05 -0.05 -0.08 -0.01 0.02 -0.02 -0.01 -0.06 -0.06 0.03 -0.03 -0.03 0.03 0.12 0.04 -0.04 0.15 -0.01 -0.04 0.24 -0.09 -0.02 0.02 0.10 -0.04 -0.08 0.01 0.00 -0.08 0.17 0.13 0.01 0.21 0.06 0.07 0.09 -0.10 0.02 -0.03 -0.14 -0.17 0.05 0.12 -0.12 0.16 0.15 0.05 -0.04 -0.07 -0.10 -0.07 0.06 0.11 0.05 -0.03 0.15 0.07 -0.05 0.27 -0.09 -0.02 0.26 -0.08 -0.02 0.22 -0.12 -0.02 0.02 -0.03 -0.10 -0.05 0.02 0.11 -0.09 0.02 -0.10 0.06 -0.06 0.19 -0.08 0.02 0.02 0.03 0.00 0.05 0.14 0.08 -0.01 -0.00 0.01 0.02 -0.04 0.02 -0.00 -0.01 0.03 0.12 0.05 -0.05 -0.19 -0.00 -0.03 -0.22 -0.01 -0.01 -0.08 0.01 -0.02 -0.11 -0.02 0.02 0.09 -0.06 0.02 0.03 -0.01 0.00 0.10 -0.04 0.01 0.04 0.03 -0.04 0.12 -0.03 -0.00 -0.02 0.04 -0.05 0.06 0.01 -0.03 -0.01 0.02 0.01 -0.15 0.07 0.04 -0.03 0.07 0.02 0.17 0.04 -0.06 -0.27 0.15 -0.08 -0.17 0.04 -0.06 -0.29 -0.10 -0.01 -0.25 -0.10 0.02 -0.10 0.04 -0.02 -0.05 0.10 -0.04 -0.08 -0.04 -0.00 -0.12 -0.07 0.04 0.04 0.07 -0.08 0.07 0.10 0.01 -0.20 -0.04 0.00 -0.21 0.02 -0.02 0.22 0.15 0.07 0.18 0.06 0.01 0.21 -0.03 -0.13 0.13 0.06 0.04 -0.09 -0.00 0.02 -0.08 -0.04 -0.11 0.05 0.11 0.00 -0.03 -0.09 0.07 0.10 0.10 0.19 0.01 -0.01 0.01 -0.05 0.04 -0.01 -0.03 -0.01 0.02 -0.13 -0.06 -0.00 0.09 -0.00 -0.03 0.11 -0.03 0.00 0.02 0.02 -0.02 0.04 0.00 0.02 -0.09 0.07 0.01 -0.05 -0.01 0.01 -0.10 0.00 0.04 -0.13 -0.03 -0.07 0.00 -0.00 -0.00 -0.06 -0.03 -0.11 0.06 -0.02 -0.07 0.03 0.01 -0.01 -0.11 0.01 0.09 0.00 -0.08 0.14 0.24 -0.07 -0.01 0.14 -0.11 0.01 0.08 -0.02 -0.03 0.16 0.05 -0.05 0.13 0.02 -0.02 0.03 -0.07 0.02 -0.00 -0.03 -0.00 0.03 0.06 -0.03 0.05 0.01 0.10 -0.19 -0.05 -0.17 0.14 0.12 -0.05 -0.16 -0.09 -0.07 -0.16 -0.13 0.07 0.33 -0.03 0.24 0.26 -0.07 0.15 0.21 0.05 0.12 -0.11 -0.06 -0.12 0.02 0.12 -0.00 0.01 -0.02 -0.16 0.05 -0.14 -0.05 -0.02 -0.12 0.17 0.01 0.05 0.10 0.08 0.01 -0.05 -0.01 -0.04 -0.03 -0.03 0.04 -0.13 -0.00 0.04 0.08 0.04 -0.00 0.10 0.02 0.06 -0.00 0.02 -0.06 0.05 -0.02 0.01 -0.10 0.00 -0.09 -0.06 -0.02 0.04 -0.12 0.02 0.07 -0.09 0.01 0.01 -0.11 0.02 0.07 -0.02 -0.02 0.01 -0.04 -0.01 0.04 0.01 -0.04 0.04 0.01 0.06 -0.01 0.09 0.05 -0.20 0.27 -0.03 0.09 0.11 0.07 0.01 0.10 0.03 -0.02 0.15 0.03 0.03 0.08 0.03 0.10 -0.02 0.04 0.09 -0.02 0.03 -0.10 0.07 -0.03 -0.09 0.05 -0.03 0.09 -0.11 0.01 -0.01 -0.02 -0.02 0.05 0.02 0.05 0.02 -0.04 0.10 -0.25 0.27 -0.03 -0.26 0.26 -0.02 -0.14 0.34 -0.06 -0.03 -0.05 0.06 -0.03 0.02 0.02 -0.04 -0.01 -0.00 -0.00 0.14 -0.16 -0.02 -0.02 -0.04 -0.08 0.12 -0.13 0.42 -0.24 0.25 -0.03 0.01 0.01 -0.02 -0.01 -0.02 -0.02 0.01 0.00 -0.03 0.02 0.03 -0.03 -0.01 -0.02 -0.03 0.01 0.05 -0.01 -0.01 -0.05 -0.03 0.01 0.01 -0.03 -0.01 -0.02 -0.02 0.01 0.00 -0.03 -0.04 0.06 -0.01 0.06 -0.07 -0.03 -0.04 0.05 -0.02 0.04 -0.04 -0.02 -0.02 0.02 0.09 -0.03 -0.08 0.16 -0.06 0.03 -0.04 0.11 -0.03 -0.04 0.02 0.05 -0.02 0.06 0.01 -0.02 -0.01 -0.04 -0.04 -0.05 -0.01 -0.04 -0.02 0.06 -0.03 0.04 0.07 0.01 0.02 -0.06 -0.01 -0.03 -0.07 -0.03 -0.06 0.08 -0.01 0.07 -0.09 0.16 -0.05 -0.12 0.04 -0.01 -0.16 -0.25 0.28 -0.19 0.16 -0.13 -0.14 0.01 0.19 0.31 0.00 -0.05 0.08 -0.06 0.04 0.16 0.06 0.01 -0.02 -0.01 0.05 -0.15 -0.05 -0.03 -0.02 0.07 -0.04 0.02 -0.06 0.14 -0.15 -0.02 0.02 0.07 -0.03 -0.03 -0.02 0.02 -0.05 -0.04 -0.01 0.07 0.10 -0.02 -0.07 -0.10 -0.04 0.03 0.20 0.03 -0.04 -0.17 -0.01 -0.01 0.05 -0.05 -0.01 0.03 0.02 -0.04 -0.03 0.03 -0.05 -0.01 0.00 0.00 -0.08 0.03 -0.03 -0.00 0.00 0.01 -0.05 0.01 -0.02 -0.00 0.06 -0.02 -0.05 0.02 0.03 -0.06 0.00 0.05 -0.02 -0.04 0.06 0.20 0.05 0.23 0.05 0.03 -0.06 -0.21 -0.12 -0.21 -0.07 -0.09 -0.12 0.27 -0.03 0.14 0.32 0.14 0.08 -0.21 0.01 -0.14 -0.29 0.04 -0.08 0.01 -0.01 0.03 -0.06 0.08 -0.05 -0.04 0.03 -0.04 -0.07 0.04 -0.02 0.06 -0.11 0.16 0.04 0.03 0.07 -0.18 -0.01 0.05 -0.10 0.01 0.16 0.06 0.02 -0.06 0.03 -0.05 -0.19 0.13 0.08 0.06 0.00 0.02 0.02 -0.01 0.01 -0.14 0.13 -0.03 0.06 -0.01 0.02 0.01 -0.05 0.00 0.04 -0.15 -0.07 0.04 0.08 -0.02 -0.09 -0.05 -0.08 0.05 0.12 0.06 -0.04 -0.13 -0.02 0.08 -0.05 0.04 0.07 0.00 -0.00 0.00 -0.09 0.00 0.02 -0.11 -0.02 -0.09 0.03 -0.00 -0.01 -0.06 -0.03 -0.08 0.03 -0.01 -0.02 -0.03 -0.01 0.04 0.13 0.01 -0.03 0.08 0.05 -0.05 -0.06 -0.12 0.01 0.19 -0.05 0.17 0.04 0.02 -0.11 -0.11 -0.08 -0.21 -0.01 -0.10 -0.07 0.17 -0.11 0.15 0.19 0.13 0.06 -0.17 0.09 -0.13 -0.21 0.01 0.05 -0.14 -0.04 -0.13 0.09 -0.10 0.11 0.15 0.08 0.06 0.21 0.01 0.05 -0.19 0.09 -0.21 -0.12 0.04 -0.05 0.08 0.01 0.10 0.03 0.00 -0.01 0.04 0.03 0.07 -0.03 -0.04 -0.01 -0.01 -0.03 0.04 0.09 -0.17 -0.04 -0.06 0.00 -0.07 -0.01 0.04 -0.05 -0.08 0.03 -0.04 -0.09 0.03 -0.04 -0.03 0.02 0.06 0.07 0.03 0.01 0.02 0.06 -0.01 0.02 0.02 -0.01 -0.09 0.03 -0.04 -0.03 -0.01 0.00 0.02 0.02 -0.01 0.01 0.04 0.01 0.01 -0.01 0.01 0.00 0.04 0.04 0.01 -0.01 0.04 0.01 0.01 0.06 0.01 -0.09 -0.07 -0.11 -0.09 -0.05 -0.07 0.01 -0.17 0.19 0.05 0.07 0.16 -0.04 0.13 0.04 0.01 0.06 0.03 0.08 -0.06 0.05 0.12 -0.07 0.05 0.05 0.01 0.03 0.00 0.07 -0.13 0.03 -0.06 -0.14 0.06 0.00 0.01 -0.03 0.05 0.01 -0.03 -0.16 -0.09 -0.15 -0.09 -0.16 -0.10 -0.12 0.16 0.32 -0.24 0.12 -0.06 -0.24 0.48 0.00 0.01 -0.02 -0.03 0.13 0.22 -0.02 -0.01 0.01 -0.00 0.01 0.01 0.04 -0.11 -0.23 0.03 -0.04 0.01 0.00 0.01 -0.04 0.03 -0.05 -0.12 0.03 -0.06 -0.13 0.00 0.00 -0.03 -0.05 -0.02 0.02 0.02 0.08 0.20 0.04 -0.04 -0.19 -0.05 0.02 0.06 0.00 0.01 0.01 0.01 -0.04 -0.10 -0.00 -0.00 0.02 -0.01 -0.02 0.04 -0.00 -0.00 0.02 -0.01 -0.02 0.03 -0.00 -0.00 0.01 -0.00 -0.01 0.02 0.02 -0.03 -0.02 0.02 -0.02 -0.01 -0.01 0.01 -0.01 0.01 0.01 0.03 -0.21 -0.12 0.03 -0.10 0.14 0.40 0.25 0.13 0.23 0.18 0.09 -0.24 -0.00 -0.15 -0.34 -0.24 0.02 0.04 0.01 0.04 0.11 -0.01 -0.02 0.05 0.00 0.00 0.00 0.03 -0.04 -0.02 0.00 -0.02 -0.05 -0.03 0.01 -0.02 -0.04 -0.00 -0.01 0.02 0.05 -0.03 0.00 -0.03 -0.04 0.01 -0.01 -0.05 -0.08 -0.03 0.02 0.04 0.07 0.04 -0.04 0.14 0.23 0.08 -0.03 0.04 0.02 0.04 -0.02 0.03 -0.07 -0.19 0.04 -0.08 -0.20 -0.01 0.02 0.05 -0.06 0.03 0.12 0.01 -0.04 0.08 0.02 -0.04 -0.03 0.02 -0.05 -0.15 0.01 -0.03 -0.07 -0.01 0.03 0.01 -0.02 0.02 0.08 -0.04 -0.01 0.09 0.01 0.03 0.05 -0.04 -0.03 0.06 0.02 0.00 0.03 -0.01 -0.02 0.03 0.04 -0.00 -0.00 0.06 -0.00 0.02 -0.04 0.10 -0.09 -0.04 0.05 0.29 -0.21 0.15 0.06 -0.04 0.02 0.15 0.12 -0.16 0.14 0.16 -0.10 0.01 -0.05 -0.01 -0.07 -0.04 0.08 -0.22 0.09 -0.15 -0.22 -0.06 -0.01 0.10 0.04 0.01 0.01 0.06 0.02 -0.03 0.04 0.02 -0.03 0.03 0.03 -0.01 -0.26 0.21 -0.02 0.01 0.15 -0.33 -0.00 0.15 -0.03 0.02 0.04 -0.07 0.01 -0.02 0.05 -0.05 -0.02 -0.00 0.07 0.02 -0.04 0.01 -0.18 0.04 0.08 -0.01 -0.10 -0.03 0.06 0.04 -0.01 0.05 0.06 0.00 0.03 -0.05 -0.03 -0.03 -0.03 -0.03 -0.03 -0.03 -0.06 0.03 0.02 0.01 -0.00 0.04 -0.02 0.05 -0.02 0.03 0.04 -0.01 -0.00 -0.02 0.02 0.02 -0.06 0.09 -0.03 -0.02 0.03 0.02 -0.06 0.12 -0.03 -0.01 0.05 -0.01 -0.01 0.07 0.07 -0.19 -0.12 0.07 -0.13 -0.06 -0.14 0.05 0.03 -0.07 -0.05 -0.07 0.02 -0.04 -0.02 0.01 -0.08 -0.06 -0.08 -0.01 -0.05 -0.11 0.03 0.01 -0.06 0.05 0.04 0.05 -0.04 0.07 0.01 0.02 0.07 0.04 -0.08 0.09 -0.05 0.02 0.03 0.20 -0.30 -0.13 -0.04 -0.19 -0.27 -0.11 -0.10 0.21 -0.34 0.28 0.14 -0.06 0.13 -0.28 0.10 -0.02 -0.02 -0.07 0.03 -0.06 0.12 0.04 0.03 0.12 0.05 -0.01 -0.04 0.03 -0.00 -0.04 0.05 -0.04 -0.04 0.04 -0.04 -0.08 0.04 -0.02 -0.06 0.01 -0.03 0.01 0.03 0.02 -0.19 -0.11 0.01 -0.13 -0.12 0.06 -0.17 -0.02 -0.05 -0.06 -0.06 0.02 -0.06 0.06 -0.02 -0.05 0.03 -0.02 0.03 -0.03 0.05 0.05 -0.04 0.06 0.07 -0.02 0.02 0.06 -0.02 0.04 0.08 -0.03 0.02 0.08 -0.02 0.03 0.03 -0.01 0.02 -0.02 0.03 -0.03 0.04 -0.03 0.05 -0.23 -0.13 0.00 -0.22 -0.14 0.02 -0.13 -0.16 0.10 -0.10 -0.12 0.07 -0.17 0.02 -0.07 -0.24 -0.01 -0.11 -0.07 -0.05 0.02 0.02 -0.09 0.04 0.06 -0.04 0.06 0.07 -0.01 0.00 0.02 -0.05 0.05 0.01 -0.03 0.03 -0.13 0.13 -0.12 0.28 -0.27 -0.07 0.04 -0.01 0.41 -0.02 0.00 -0.03 0.02 0.00 -0.01 -0.02 -0.01 0.01 -0.03 0.01 -0.03 0.03 0.00 0.00 0.02 0.00 0.01 -0.04 0.06 -0.05 0.01 -0.00 0.00 0.01 0.00 0.01 -0.00 -0.00 -0.01 0.04 0.02 -0.00 0.03 0.02 -0.02 0.03 0.01 0.01 0.02 0.01 0.00 0.01 -0.01 -0.01 0.02 0.00 0.00 -0.01 -0.02 0.01 -0.02 -0.04 0.04 -0.02 -0.02 0.02 -0.02 -0.04 0.04 -0.02 -0.04 0.04 -0.03 -0.04 0.04 0.02 -0.00 0.00 0.01 0.02 -0.01 0.01 0.02 -0.00 0.04 0.02 -0.00 0.05 0.03 -0.01 0.03 0.02 -0.03 0.01 0.02 -0.02 0.03 -0.01 0.02 0.04 0.01 0.03 0.02 0.00 0.01 0.00 0.02 0.00 -0.02 -0.04 0.04 -0.02 -0.03 0.03 0.03 -0.00 -0.01 0.01 -0.01 -0.01 -0.32 0.34 -0.34 0.22 -0.45 -0.19 0.11 0.19 0.52 0.02 0.03 0.09 -0.02 -0.02 -0.00 -0.02 -0.04 -0.02 0.03 -0.06 0.12 -0.05 -0.00 0.01 0.08 -0.13 0.09 0.01 -0.01 -0.02 -0.01 -0.00 0.01 -0.02 -0.01 -0.01 -0.00 0.00 0.02 -0.03 -0.02 0.01 -0.02 -0.02 0.02 -0.02 -0.01 -0.01 -0.02 -0.01 -0.00 -0.00 -0.00 0.01 -0.03 -0.01 0.00 0.01 0.06 -0.04 0.03 0.10 -0.08 0.02 0.06 -0.05 0.03 0.08 -0.08 0.03 0.13 -0.14 0.04 0.11 -0.11 0.01 -0.05 -0.02 0.04 -0.07 0.02 -0.08 0.05 -0.02 -0.03 -0.02 0.00 -0.04 -0.03 0.01 -0.03 -0.02 0.03 -0.01 -0.02 0.02 -0.02 0.00 -0.01 -0.03 -0.02 -0.02 -0.03 -0.00 -0.01 -0.01 -0.02 -0.01 0.02 0.08 -0.07 0.03 0.12 -0.14 0.04 -0.05 -0.04 -0.00 -0.03 -0.06 -0.41 0.33 -0.31 -0.06 -0.36 -0.16 0.11 0.31 0.31 0.09 0.30 0.21 -0.02 -0.01 0.00 -0.25 -0.21 -0.21 0.18 0.09 -0.12 -0.04 -0.00 -0.02 0.01 0.09 0.01 -0.04 0.04 0.06 -0.01 0.01 0.00 -0.01 0.01 0.01 0.05 -0.04 -0.07 -0.04 -0.03 0.01 -0.03 -0.03 0.01 -0.04 -0.01 0.01 -0.01 -0.01 0.02 0.01 -0.01 -0.02 -0.02 0.00 -0.00 0.05 -0.05 -0.01 0.07 -0.02 -0.01 0.08 -0.11 0.03 0.09 -0.05 -0.06 0.06 -0.25 0.14 0.11 -0.15 0.08 -0.08 0.10 -0.02 -0.04 0.08 0.05 0.05 -0.02 -0.08 -0.05 -0.04 -0.01 -0.02 -0.04 0.01 -0.02 -0.05 -0.00 -0.05 -0.03 0.00 -0.05 -0.02 0.01 -0.06 0.01 0.01 -0.01 -0.03 0.03 0.01 -0.01 0.04 0.07 0.01 -0.04 0.03 -0.29 0.21 -0.17 0.32 -0.12 0.01 0.07 0.15 0.16 -0.01 -0.12 0.03 -0.05 -0.08 -0.00 -0.10 -0.10 0.04 -0.01 -0.06 -0.02 -0.00 0.02 0.04 0.10 -0.02 0.04 0.11 -0.05 -0.03 -0.02 0.02 0.06 -0.12 0.10 0.00 -0.08 0.05 -0.00 -0.05 -0.05 -0.00 -0.07 -0.07 -0.01 -0.01 -0.06 0.05 -0.02 -0.03 -0.03 0.03 -0.04 -0.02 -0.04 0.12 -0.09 -0.01 0.09 0.01 -0.02 -0.03 -0.03 -0.03 -0.02 -0.00 0.06 -0.03 0.02 0.13 -0.10 -0.00 -0.00 0.04 0.01 0.08 -0.04 -0.00 -0.11 0.17 0.01 -0.04 0.09 -0.06 0.03 -0.02 -0.00 -0.05 0.03 -0.08 0.02 -0.01 0.06 -0.01 -0.12 0.17 -0.05 -0.01 -0.01 0.02 -0.09 -0.10 0.10 -0.08 -0.11 -0.23 0.20 0.01 0.10 0.29 -0.21 -0.18 0.16 -0.09 0.14 0.25 0.03 0.19 -0.18 -0.02 -0.17 0.24 -0.06 0.02 -0.00 -0.04 0.05 -0.02 -0.17 0.09 -0.08 -0.19 -0.08 -0.03 0.03 0.16 -0.02 0.02 -0.01 0.02 0.00 0.05 -0.00 -0.04 -0.04 0.03 0.01 -0.03 0.06 0.05 0.01 0.02 -0.03 0.06 -0.06 -0.00 0.04 -0.03 -0.01 -0.03 -0.09 0.01 -0.06 -0.10 0.00 -0.01 -0.04 0.05 -0.00 -0.05 -0.03 0.04 -0.06 -0.03 -0.03 0.14 -0.10 0.00 0.12 -0.00 -0.01 -0.05 0.01 -0.01 -0.04 -0.00 -0.01 0.02 0.00 -0.04 0.07 0.01 0.02 -0.01 0.00 -0.03 0.05 0.02 0.08 -0.09 0.02 0.04 -0.03 0.03 -0.02 0.01 0.00 0.02 -0.02 0.04 -0.01 0.00 0.05 -0.01 -0.15 0.20 -0.04 -0.02 0.00 0.02 -0.12 -0.12 0.13 -0.11 -0.15 -0.28 0.25 -0.01 0.16 0.36 -0.26 -0.23 0.21 -0.09 0.19 0.33 0.00 -0.08 0.11 0.02 0.11 -0.13 0.04 -0.02 -0.00 0.01 -0.02 -0.01 0.09 -0.05 0.05 0.10 0.05 0.01 -0.02 -0.09 -0.00 0.22 -0.12 -0.05 -0.01 -0.01 -0.00 -0.20 0.10 -0.01 -0.24 -0.14 -0.10 -0.04 0.01 -0.07 0.04 -0.02 0.10 -0.00 0.01 0.09 0.00 0.01 -0.04 -0.01 0.10 0.11 0.09 -0.10 -0.16 -0.05 -0.01 0.04 -0.03 -0.07 -0.01 -0.01 0.00 -0.03 0.05 -0.01 0.03 0.03 -0.03 -0.08 -0.01 0.04 0.01 0.07 -0.06 0.03 0.12 -0.04 0.16 -0.00 -0.00 0.00 0.09 0.11 0.16 0.03 0.15 0.04 0.12 0.15 0.09 -0.12 0.08 -0.08 -0.04 0.04 0.06 -0.01 -0.04 -0.09 -0.07 -0.01 0.13 -0.10 0.06 0.02 0.02 -0.13 -0.09 -0.13 -0.11 -0.02 0.05 0.03 -0.04 -0.06 -0.01 -0.08 0.14 -0.01 0.04 0.06 -0.03 0.01 0.21 -0.13 0.20 -0.05 0.22 0.01 -0.03 0.07 -0.14 -0.17 0.06 -0.14 0.04 0.03 -0.19 -0.13 -0.15 -0.11 0.01 -0.02 -0.11 0.06 -0.01 -0.06 -0.02 -0.08 0.04 -0.09 -0.13 0.17 -0.00 0.07 0.07 -0.16 -0.04 -0.05 -0.07 0.10 -0.16 0.02 0.07 -0.12 0.02 -0.04 0.02 -0.02 0.04 0.09 -0.01 -0.02 -0.18 0.00 -0.02 0.05 -0.01 -0.05 0.00 0.03 -0.04 -0.01 0.03 -0.02 0.01 0.05 -0.04 -0.05 -0.06 -0.03 0.04 0.00 0.20 -0.17 0.05 0.26 -0.17 -0.02 0.11 -0.02 0.02 0.05 0.07 -0.02 0.00 0.11 0.02 0.00 0.13 0.14 -0.11 0.05 0.06 -0.01 -0.07 0.07 0.03 0.06 0.02 -0.01 0.09 -0.03 0.02 0.03 0.02 -0.06 -0.05 -0.06 -0.08 0.00 0.08 0.00 -0.02 0.01 -0.07 -0.06 0.10 0.01 0.00 0.02 -0.05 -0.03 0.06 0.31 -0.24 -0.04 -0.06 0.19 0.19 -0.18 0.06 0.07 -0.08 -0.08 0.06 -0.06 0.17 0.25 0.16 0.07 -0.02 -0.08 0.12 -0.03 0.00 0.01 -0.00 0.01 0.01 0.02 0.03 -0.01 0.12 0.06 0.08 0.05 -0.03 -0.05 0.01 -0.02 0.00 -0.01 -0.03 -0.00 -0.01 -0.11 -0.15 -0.04 0.09 0.17 -0.02 -0.05 -0.07 -0.04 0.11 0.09 -0.05 -0.05 -0.11 0.07 -0.04 -0.05 0.01 0.00 0.07 -0.00 -0.07 -0.09 0.01 0.02 0.04 -0.03 -0.01 0.02 -0.02 -0.03 0.05 -0.00 0.00 0.01 -0.02 -0.02 -0.00 -0.00 -0.00 -0.04 -0.01 -0.01 -0.03 -0.01 0.03 0.01 -0.00 -0.01 -0.01 -0.01 0.02 0.02 -0.00 0.14 0.38 -0.18 0.37 -0.01 0.08 -0.12 -0.35 -0.34 -0.13 -0.14 0.24 -0.05 -0.03 0.03 -0.08 -0.12 0.14 -0.09 0.13 -0.05 0.05 0.09 -0.03 -0.04 0.06 0.01 0.01 -0.06 -0.05 0.05 0.03 0.03 0.05 0.04 -0.04 0.02 0.04 -0.01 0.04 0.03 0.02 0.06 0.02 -0.03 0.01 -0.01 -0.00 -0.00 0.01 0.04 0.00 0.01 0.03 0.03 0.03 -0.01 -0.01 -0.01 -0.05 0.05 0.10 0.08 0.17 0.10 0.00 -0.01 -0.01 -0.00 0.00 0.01 -0.01 0.00 -0.01 0.00 0.01 0.01 -0.00 -0.00 -0.01 0.01 -0.01 -0.00 0.00 -0.00 0.00 0.00 -0.01 -0.01 -0.00 -0.00 0.01 -0.01 0.02 -0.02 -0.01 0.02 -0.02 -0.01 0.02 -0.00 -0.01 -0.01 0.00 -0.01 -0.00 -0.01 -0.02 -0.01 0.00 -0.00 -0.12 -0.08 -0.03 0.05 0.08 -0.00 -0.19 -0.18 0.00 0.01 0.03 -0.01 0.03 0.00 0.01 -0.01 -0.03 -0.02 -0.01 -0.01 0.02 -0.01 -0.00 0.01 -0.01 -0.01 0.01 -0.01 0.01 -0.01 0.00 0.00 -0.01 0.03 -0.03 -0.00 -0.01 -0.00 0.24 -0.25 -0.16 -0.23 -0.24 -0.22 0.23 -0.09 -0.35 -0.10 -0.35 -0.22 -0.10 -0.32 -0.20 0.11 -0.00 0.00 -0.05 0.04 -0.03 -0.03 0.02 0.04 0.05 0.01 0.01 0.33 -0.15 0.17 -0.01 0.01 -0.01 0.01 0.01 -0.00 -0.11 -0.06 0.14 -0.11 -0.15 0.05 -0.08 -0.04 -0.07 -0.03 0.14 -0.06 -0.03 0.16 -0.04 -0.00 -0.01 -0.07 -0.13 0.05 -0.15 -0.09 -0.03 0.01 0.01 -0.11 0.04 -0.06 0.01 -0.04 0.01 0.04 -0.02 -0.01 -0.02 -0.03 0.01 0.03 0.03 0.00 -0.01 -0.00 0.06 0.01 0.03 0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.05 0.19 0.00 -0.11 0.16 -0.08 -0.10 0.24 0.04 0.08 0.14 -0.01 0.02 0.16 -0.15 0.12 -0.19 -0.14 -0.06 0.24 -0.23 -0.26 -0.06 -0.33 0.06 0.03 -0.03 -0.05 0.00 0.01 0.04 -0.04 -0.01 -0.03 -0.01 -0.05 0.02 -0.01 -0.00 0.01 -0.00 -0.00 -0.00 -0.02 -0.00 0.05 0.00 0.00 0.01 0.01 0.01 0.03 -0.10 -0.01 -0.19 -0.04 -0.13 0.09 0.01 0.01 -0.02 0.02 -0.02 0.02 0.03 -0.02 0.01 -0.05 -0.12 -0.01 0.00 -0.01 -0.02 0.07 0.29 -0.07 0.09 0.05 -0.09 -0.02 -0.10 0.02 -0.02 -0.05 -0.06 0.00 0.07 -0.01 0.02 0.09 0.02 0.01 -0.02 0.02 -0.00 0.07 0.01 0.10 -0.10 0.00 -0.01 0.06 0.03 0.07 -0.10 0.01 -0.01 0.08 0.02 0.03 -0.01 0.05 -0.06 0.02 0.02 -0.01 -0.00 0.01 -0.02 -0.01 -0.03 0.12 0.30 -0.20 0.30 -0.03 0.02 -0.09 -0.30 -0.34 -0.06 -0.14 0.13 -0.02 -0.04 -0.02 -0.04 -0.11 -0.09 -0.17 0.15 -0.06 0.12 0.20 -0.00 0.15 -0.14 0.03 -0.04 0.10 0.06 -0.06 0.02 0.04 -0.07 0.02 0.02 -0.02 0.00 0.03 -0.01 -0.01 -0.02 -0.05 0.01 0.06 0.06 0.03 0.04 -0.00 0.01 -0.11 0.18 0.16 0.16 -0.23 -0.10 -0.08 0.02 -0.01 0.01 -0.00 0.01 0.00 0.00 0.00 0.03 -0.00 0.00 0.03 -0.04 -0.07 -0.09 0.13 0.17 0.01 0.04 0.06 -0.00 -0.04 -0.06 0.05 0.00 -0.03 -0.01 -0.04 0.07 -0.01 0.04 0.08 0.00 -0.01 -0.02 -0.05 0.02 -0.20 -0.12 -0.06 -0.14 0.11 -0.08 -0.25 -0.13 -0.10 0.12 0.07 -0.07 -0.11 0.03 -0.16 0.07 -0.04 0.03 -0.03 -0.00 0.01 -0.01 0.00 0.00 -0.00 0.01 0.05 0.22 -0.07 0.19 -0.00 0.07 -0.07 -0.19 -0.16 -0.07 -0.08 0.14 0.08 -0.06 0.03 -0.07 -0.12 -0.10 -0.22 0.14 -0.00 0.10 0.22 -0.04 -0.08 -0.16 -0.03 -0.04 -0.10 0.06 -0.09 -0.02 -0.12 0.07 -0.18 -0.00 0.01 -0.01 -0.01 -0.00 -0.00 0.01 0.01 -0.00 -0.05 -0.01 -0.02 0.06 -0.06 0.03 0.01 -0.01 -0.04 -0.01 0.02 0.04 -0.01 -0.00 0.04 0.01 0.00 0.01 -0.02 -0.01 0.01 0.02 0.10 0.17 0.06 -0.09 -0.15 0.07 -0.03 -0.10 -0.09 0.08 0.03 -0.07 -0.02 -0.08 -0.02 0.08 -0.08 -0.06 -0.02 0.06 0.04 0.02 0.05 0.02 -0.04 -0.03 0.05 0.03 -0.03 0.05 -0.02 0.04 -0.00 0.06 -0.01 0.03 -0.03 0.04 -0.00 0.03 0.01 -0.02 -0.01 0.04 -0.01 0.01 -0.01 -0.01 0.01 0.00 0.00 0.01 0.00 -0.09 0.08 0.23 -0.20 0.24 -0.03 0.03 -0.10 -0.26 -0.29 -0.06 -0.12 0.06 0.34 -0.20 -0.03 -0.10 -0.28 -0.22 -0.24 0.15 -0.03 0.15 0.26 0.03 -0.03 0.06 0.02 0.02 0.01 -0.03 0.04 -0.02 0.00 -0.01 0.03 -0.00 0.01 0.00 -0.00 0.01 0.00 0.01 0.02 0.00 -0.10 -0.01 -0.01 0.12 -0.10 0.08 -0.07 0.04 0.08 0.08 -0.03 -0.05 0.09 0.03 -0.01 -0.00 0.00 -0.01 0.01 0.01 -0.01 0.03 -0.00 -0.08 0.02 0.07 0.02 0.10 -0.09 0.02 -0.18 -0.00 -0.10 -0.17 0.09 0.01 -0.17 -0.05 0.01 -0.01 0.17 -0.06 0.06 -0.04 0.02 0.05 0.03 -0.01 0.08 -0.07 0.02 0.04 0.01 -0.07 0.06 -0.07 0.03 0.01 0.06 -0.02 0.04 0.02 0.02 -0.01 0.04 -0.02 -0.00 -0.01 -0.00 0.01 -0.01 -0.00 0.01 0.01 0.00 -0.09 0.05 -0.18 -0.18 -0.09 -0.07 -0.17 -0.03 0.09 -0.13 0.15 -0.00 -0.32 -0.26 0.09 -0.19 0.14 0.20 0.04 0.37 -0.16 0.01 -0.01 -0.23 0.06 0.04 -0.11 0.03 0.03 0.01 0.06 -0.07 -0.00 -0.06 0.01 -0.10 -0.00 0.00 0.01 0.02 0.01 0.00 0.00 0.00 0.01 -0.09 -0.02 0.00 -0.12 0.03 -0.04 -0.10 0.03 0.14 0.13 0.02 -0.09 0.05 0.02 0.01 -0.02 -0.01 -0.03 0.05 0.04 -0.03 -0.03 0.09 0.07 0.00 -0.02 -0.08 0.07 -0.10 -0.05 0.09 0.00 0.06 0.12 -0.09 -0.01 0.08 0.13 -0.02 0.02 -0.12 0.06 -0.03 -0.02 -0.02 -0.00 0.03 -0.03 0.03 -0.19 0.12 0.04 0.01 -0.07 0.03 -0.21 0.15 0.01 0.20 -0.14 0.01 -0.02 0.06 0.01 0.19 -0.16 0.02 -0.02 0.03 0.03 -0.03 -0.01 -0.01 -0.02 -0.00 -0.02 -0.07 0.10 0.11 0.06 0.05 0.12 -0.02 -0.06 0.08 -0.12 -0.00 0.17 0.31 -0.10 0.08 -0.02 -0.19 -0.07 -0.33 0.15 0.05 0.04 0.25 0.08 0.02 -0.12 -0.03 -0.00 0.06 0.09 -0.12 0.05 -0.03 0.05 -0.14 -0.01 -0.03 0.01 0.02 -0.01 -0.00 -0.02 -0.04 0.01 0.05 -0.00 0.01 0.10 0.01 0.01 -0.00 0.00 0.02 -0.00 0.02 0.00 -0.09 0.00 -0.01 -0.09 -0.08 0.00 0.16 0.12 -0.07 -0.02 -0.01 0.03 0.02 -0.03 -0.00 -0.05 0.01 -0.03 -0.03 0.03 -0.02 -0.00 0.02 -0.01 -0.03 -0.01 -0.01 0.00 0.02 -0.00 -0.02 -0.01 -0.00 0.01 -0.03 0.01 -0.05 -0.01 0.01 -0.04 -0.03 0.04 -0.04 -0.03 0.01 -0.02 0.03 -0.04 -0.03 -0.04 0.00 0.01 0.03 -0.06 0.03 0.12 0.11 0.04 -0.06 -0.07 -0.12 -0.14 -0.01 -0.02 0.04 0.02 -0.06 0.05 -0.03 -0.01 -0.00 0.01 -0.00 0.03 -0.01 -0.04 -0.00 -0.01 0.00 -0.02 0.00 -0.00 0.02 -0.01 -0.02 0.02 -0.01 -0.03 -0.06 0.08 -0.04 -0.06 0.04 -0.37 0.31 0.26 0.41 0.33 0.31 -0.08 -0.11 -0.05 -0.12 -0.17 -0.02 -0.14 -0.15 -0.01 0.09 -0.00 0.02 0.20 0.07 -0.01 0.01 -0.01 0.03 0.01 0.06 -0.01 -0.21 -0.00 -0.02 0.06 0.06 -0.01 -0.11 -0.07 0.04 -0.05 -0.04 0.07 0.03 -0.06 0.01 -0.11 0.01 -0.04 -0.04 0.05 -0.04 0.02 0.04 -0.02 -0.03 -0.03 -0.01 0.00 0.01 -0.01 -0.06 -0.02 -0.00 0.02 -0.06 0.03 -0.11 -0.07 0.06 -0.06 -0.02 0.04 -0.08 -0.11 0.08 -0.02 0.07 -0.10 -0.06 -0.07 -0.00 0.02 0.10 -0.14 0.00 -0.13 -0.06 -0.01 0.03 0.06 0.09 0.10 0.00 -0.02 0.07 0.06 -0.09 0.12 -0.06 0.00 0.01 0.03 0.05 0.05 -0.02 -0.05 0.00 -0.03 0.03 -0.07 0.00 0.00 0.01 -0.01 -0.06 0.03 -0.02 -0.04 -0.05 0.05 -0.10 -0.07 0.02 0.36 -0.33 -0.18 -0.33 -0.28 -0.29 0.06 0.08 0.04 0.11 0.12 0.01 0.10 0.10 0.01 -0.10 -0.01 -0.02 0.07 0.16 -0.09 -0.02 -0.00 -0.00 0.02 -0.05 -0.04 -0.10 -0.03 -0.00 -0.00 -0.01 0.00 0.01 0.00 -0.00 0.05 -0.08 0.08 -0.09 -0.04 0.05 0.07 0.04 -0.00 0.10 -0.10 0.10 -0.18 0.01 0.01 0.14 -0.15 0.02 -0.17 0.01 -0.07 0.06 0.03 0.05 -0.08 -0.04 0.02 0.09 -0.01 0.01 0.07 0.00 0.00 0.08 -0.01 0.02 0.05 0.01 0.03 0.06 0.06 0.04 0.00 0.02 0.03 -0.01 0.02 0.00 -0.00 0.00 -0.01 -0.01 -0.01 -0.00 0.24 -0.02 -0.08 0.13 -0.24 0.15 -0.10 0.10 -0.22 -0.35 -0.06 0.00 0.25 0.02 -0.05 0.08 -0.26 -0.14 -0.09 0.21 -0.16 -0.14 -0.15 -0.22 0.08 0.01 -0.01 0.08 0.07 0.00 -0.04 0.04 0.01 0.03 0.03 0.03 -0.00 -0.01 -0.00 -0.01 -0.01 0.00 -0.01 -0.01 -0.00 -0.01 -0.01 0.01 -0.03 -0.04 0.01 -0.00 0.00 0.02 0.01 -0.03 0.01 0.04 -0.00 0.01 0.00 0.01 -0.00 -0.01 -0.00 0.00 0.04 -0.00 -0.01 -0.00 0.02 -0.01 -0.01 0.06 -0.00 0.01 -0.03 0.02 -0.04 -0.00 0.01 0.02 -0.02 0.01 -0.02 0.02 -0.01 0.03 0.03 0.02 -0.01 0.01 -0.01 0.01 0.10 -0.12 -0.02 -0.12 0.15 0.02 0.09 -0.13 0.01 0.09 -0.10 -0.01 -0.12 0.15 0.01 0.12 -0.14 0.01 -0.03 0.00 0.01 -0.00 0.01 0.01 0.01 0.00 0.04 -0.01 -0.03 0.03 -0.06 0.04 -0.01 -0.01 -0.06 -0.10 -0.01 -0.00 0.04 -0.02 0.01 -0.01 -0.01 -0.01 -0.01 0.05 -0.02 0.01 -0.02 -0.03 -0.03 -0.39 0.44 -0.05 -0.41 0.49 0.07 -0.07 -0.01 -0.05 -0.03 -0.06 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.09 0.01 0.01 0.04 -0.07 0.05 0.01 0.01 0.01 -0.02 0.06 0.04 0.13 0.15 -0.06 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.02 0.05 0.04 -0.07 0.08 -0.08 -0.05 -0.06 -0.01 0.10 -0.12 0.11 -0.16 -0.03 0.03 0.10 0.04 0.02 -0.12 -0.00 -0.05 0.02 -0.09 0.02 0.01 0.16 -0.07 -0.09 -0.03 0.02 -0.07 0.01 -0.03 -0.09 -0.03 0.03 -0.06 -0.03 -0.02 -0.07 -0.04 -0.07 -0.01 -0.03 -0.03 0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.11 -0.12 -0.24 0.26 -0.36 0.20 -0.06 0.05 -0.22 -0.35 -0.10 0.02 0.23 0.21 -0.04 -0.02 -0.06 -0.18 -0.12 0.11 -0.10 0.01 -0.11 -0.09 -0.08 0.06 -0.08 -0.07 0.01 -0.12 0.03 -0.03 -0.00 -0.02 -0.01 -0.03 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.05 0.02 0.03 -0.11 -0.04 -0.00 0.00 0.03 0.03 -0.08 0.02 -0.04 -0.01 -0.12 0.08 0.00 0.00 -0.00 0.00 0.00 -0.00 0.12 0.01 0.02 0.12 -0.01 -0.02 0.04 0.16 -0.17 -0.02 -0.04 0.03 -0.10 0.02 0.01 0.02 -0.08 -0.00 0.10 0.16 0.04 0.09 0.15 -0.02 -0.01 -0.12 0.00 0.02 0.04 0.08 -0.13 0.00 -0.00 0.02 -0.09 0.20 -0.12 -0.10 -0.04 0.07 -0.03 -0.07 -0.01 -0.05 -0.16 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.09 0.02 -0.05 -0.02 -0.11 0.06 0.08 -0.19 -0.24 -0.41 0.02 -0.06 0.04 -0.06 -0.01 -0.05 -0.06 -0.04 0.08 0.28 -0.03 0.16 0.04 -0.06 -0.24 0.15 -0.09 0.22 0.05 -0.24 0.03 -0.04 0.01 -0.03 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 0.01 0.04 -0.06 -0.00 0.00 0.01 0.01 -0.04 -0.00 -0.02 0.04 0.07 -0.04 0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 -0.04 -0.04 -0.12 0.03 0.04 0.03 0.02 -0.16 0.01 0.02 -0.03 0.07 -0.02 -0.02 0.02 -0.08 -0.01 -0.12 -0.14 -0.04 -0.01 0.15 0.26 -0.04 0.09 0.00 0.04 0.05 0.02 -0.03 0.01 0.02 0.04 -0.01 0.08 -0.03 -0.05 -0.01 0.07 -0.01 -0.01 0.01 -0.02 -0.07 -0.01 0.01 -0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.03 0.04 0.27 -0.14 0.25 -0.12 -0.14 0.22 0.28 0.45 -0.00 0.05 -0.08 -0.18 0.04 0.04 0.02 0.12 -0.09 -0.30 0.04 -0.17 0.00 0.08 -0.09 0.06 0.01 0.16 -0.01 -0.06 -0.01 -0.01 0.00 -0.02 0.01 -0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.01 0.00 0.01 -0.03 -0.02 -0.06 -0.02 -0.03 0.00 -0.04 -0.05 0.12 0.03 0.02 0.00 0.05 0.02 -0.00 0.00 0.01 -0.01 -0.01 0.00 0.07 -0.05 -0.06 0.08 0.02 -0.03 -0.09 0.04 -0.06 0.01 -0.02 0.02 -0.01 0.01 0.01 0.03 -0.12 -0.01 0.11 0.11 0.04 -0.08 0.17 0.36 0.04 -0.03 -0.12 -0.08 -0.10 -0.09 0.10 -0.03 -0.02 -0.15 -0.14 -0.04 0.10 0.08 0.09 -0.19 0.05 -0.01 -0.01 0.13 0.13 0.02 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.11 0.04 0.06 -0.06 -0.01 0.01 0.10 -0.14 -0.13 -0.21 0.02 -0.04 0.02 -0.18 0.02 0.00 -0.05 0.04 0.08 0.17 0.01 0.15 0.05 -0.01 0.27 -0.10 -0.06 -0.43 0.21 -0.04 -0.03 0.06 -0.02 0.06 -0.01 0.07 0.00 0.00 -0.01 -0.01 -0.01 -0.00 -0.01 -0.01 0.00 -0.03 -0.00 -0.00 0.02 -0.05 0.04 -0.05 0.10 -0.16 0.04 -0.06 -0.06 0.01 -0.01 0.00 -0.11 0.08 0.04 -0.18 -0.07 -0.03 -0.03 0.01 -0.02 -0.03 0.00 0.01 -0.07 0.10 -0.04 0.02 0.00 0.01 0.00 -0.00 0.00 0.00 0.05 0.00 -0.04 -0.03 -0.01 -0.01 0.03 -0.08 -0.00 -0.00 0.01 -0.04 0.03 0.01 -0.02 0.04 0.04 0.05 -0.07 0.04 -0.01 0.04 0.05 0.05 0.06 0.03 0.02 0.05 0.04 0.41 -0.11 0.14 0.20 -0.10 0.18 -0.10 -0.09 0.02 -0.02 -0.03 -0.07 0.08 -0.05 0.03 -0.01 0.05 -0.00 0.02 -0.02 0.01 0.05 0.07 -0.00 -0.01 0.02 -0.03 -0.02 -0.03 -0.01 -0.04 -0.03 -0.01 0.00 0.06 -0.00 0.01 0.14 -0.04 0.39 0.07 0.02 0.41 -0.06 0.08 0.07 -0.06 -0.04 -0.07 -0.13 0.00 -0.20 -0.22 0.03 -0.05 -0.02 -0.01 0.06 -0.12 0.09 0.08 -0.11 -0.01 0.10 -0.10 -0.12 0.01 -0.05 0.03 0.05 -0.04 -0.01 0.08 0.03 0.02 -0.06 0.02 -0.09 -0.06 0.00 0.04 -0.18 0.27 -0.06 0.06 -0.00 0.04 -0.00 -0.01 0.01 0.00 0.15 0.01 -0.07 -0.07 -0.03 -0.04 0.09 -0.19 -0.00 -0.04 0.01 -0.09 0.07 -0.03 0.01 0.07 0.09 0.06 -0.17 0.10 0.03 0.05 0.14 0.05 0.11 0.06 0.05 0.15 0.04 -0.18 0.03 -0.07 -0.10 0.05 -0.09 0.05 0.04 -0.01 -0.06 -0.08 -0.22 0.25 -0.17 0.11 -0.00 0.10 -0.06 -0.02 -0.06 0.02 0.15 0.19 -0.00 -0.04 0.08 -0.10 -0.03 -0.03 -0.04 -0.09 -0.08 -0.05 0.10 0.08 0.02 -0.07 0.27 -0.04 -0.26 0.04 -0.02 -0.11 -0.02 0.10 -0.03 0.03 0.02 0.03 0.06 -0.00 0.10 0.10 -0.02 0.00 0.01 0.00 0.06 0.02 0.01 -0.02 0.02 0.02 -0.04 0.01 0.03 -0.05 -0.06 0.14 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.06 0.03 -0.22 -0.05 0.02 0.10 0.05 -0.09 -0.04 0.04 0.00 0.05 0.01 -0.02 0.03 -0.02 0.25 -0.01 -0.01 -0.03 0.01 -0.09 0.09 0.16 0.02 -0.24 -0.23 0.04 -0.01 0.04 0.00 -0.00 -0.01 0.02 0.08 -0.04 -0.00 -0.01 -0.06 0.03 -0.03 -0.01 0.00 -0.07 -0.00 0.01 -0.00 0.01 0.01 -0.01 0.01 -0.00 -0.00 0.00 -0.15 -0.13 -0.36 0.31 -0.26 0.16 0.08 0.00 -0.15 -0.16 -0.08 0.01 0.17 0.26 -0.00 -0.08 0.19 -0.14 0.07 0.09 -0.04 -0.05 -0.12 -0.10 -0.05 -0.01 0.03 0.10 -0.10 0.02 0.04 -0.03 0.01 -0.01 0.01 -0.04 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 -0.01 0.00 0.02 -0.00 -0.00 0.05 -0.02 -0.06 -0.01 0.01 0.01 -0.00 0.04 0.04 0.02 -0.24 -0.08 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.02 0.03 -0.20 0.04 -0.07 -0.12 0.04 -0.00 -0.01 -0.00 0.01 0.03 -0.03 0.00 0.02 -0.02 0.20 -0.02 -0.00 -0.00 -0.01 -0.01 0.09 0.15 -0.16 0.16 0.57 0.03 -0.05 -0.02 0.03 -0.05 -0.04 -0.05 0.00 -0.02 0.02 -0.00 -0.02 -0.06 -0.02 -0.02 -0.02 -0.00 0.01 0.01 0.01 -0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.12 -0.08 -0.31 0.21 -0.22 0.13 0.04 -0.01 -0.13 -0.18 -0.05 0.01 0.12 0.15 0.01 -0.10 0.18 -0.10 -0.08 0.02 -0.04 0.03 -0.03 -0.03 0.05 -0.06 -0.04 -0.09 -0.01 -0.01 0.02 -0.00 -0.01 -0.00 0.01 -0.02 0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.01 -0.01 0.00 -0.03 0.02 -0.01 -0.01 -0.02 -0.02 0.02 -0.02 -0.01 0.03 -0.14 -0.06 0.01 0.05 -0.06 0.02 -0.02 -0.05 0.04 0.05 0.01 -0.05 -0.04 0.03 0.06 -0.04 -0.07 -0.11 -0.09 -0.16 0.01 0.00 0.02 0.00 0.02 0.01 0.00 -0.05 0.00 0.09 0.08 0.03 -0.11 -0.01 0.10 0.04 0.09 0.06 -0.11 0.01 0.20 -0.11 0.10 0.18 0.12 0.10 -0.10 -0.05 0.28 -0.26 0.14 0.07 -0.02 0.03 -0.22 0.26 -0.05 -0.08 0.08 -0.02 -0.04 0.01 0.04 0.03 -0.01 0.05 0.02 -0.06 0.03 -0.07 0.04 0.12 -0.12 -0.14 -0.20 0.02 -0.03 0.05 0.02 -0.02 0.03 -0.13 -0.05 0.04 0.15 -0.02 0.11 0.02 -0.03 -0.17 0.04 0.29 0.17 0.14 -0.11 -0.02 -0.13 0.09 -0.09 -0.07 0.00 -0.04 0.00 0.04 0.07 0.07 -0.00 0.06 0.05 0.01 -0.05 -0.00 0.00 -0.01 0.02 -0.03 0.02 -0.00 -0.01 -0.01 -0.06 -0.06 -0.00 0.05 -0.04 -0.00 0.01 0.03 -0.01 -0.03 -0.00 -0.08 -0.05 -0.00 0.05 -0.04 -0.06 -0.09 -0.17 -0.02 0.00 0.01 0.01 0.02 0.02 0.02 -0.01 0.01 0.00 0.10 0.07 0.04 -0.12 -0.09 0.13 0.05 0.06 0.03 -0.07 0.09 0.06 0.03 0.23 0.06 0.07 0.04 -0.01 0.02 -0.19 0.25 0.10 -0.11 0.02 0.12 0.12 -0.23 0.02 0.04 -0.05 -0.00 0.04 -0.02 -0.02 -0.01 0.01 -0.01 -0.00 -0.14 0.08 -0.11 0.06 0.15 -0.15 -0.16 -0.23 0.01 -0.03 0.06 0.07 -0.02 0.03 -0.09 -0.06 0.06 0.17 -0.02 0.10 -0.00 -0.05 0.02 0.37 -0.08 0.13 -0.33 0.24 -0.03 0.09 -0.05 0.07 0.02 0.04 0.02 0.01 -0.03 -0.04 -0.04 -0.00 -0.03 -0.03 -0.01 -0.08 -0.01 -0.02 -0.00 -0.03 0.02 -0.05 0.04 0.07 -0.08 0.04 0.03 0.00 0.00 0.00 -0.01 0.01 0.02 -0.01 -0.02 -0.01 0.00 0.00 0.01 -0.01 0.00 0.01 -0.06 0.14 0.04 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.02 0.00 -0.02 -0.01 -0.01 0.00 0.05 -0.06 0.01 -0.00 -0.00 -0.03 0.04 -0.00 0.26 0.13 0.18 -0.11 -0.05 0.03 0.28 0.04 -0.11 -0.06 -0.26 -0.28 0.19 -0.20 -0.01 0.02 0.07 -0.03 0.02 0.01 -0.00 -0.03 -0.02 0.01 0.03 0.01 0.03 -0.00 0.02 -0.00 -0.02 0.03 0.01 0.03 0.00 0.00 0.00 -0.02 0.01 -0.00 -0.01 0.01 -0.01 -0.02 -0.00 -0.02 0.00 0.00 0.34 0.01 0.27 0.01 -0.17 -0.43 0.12 -0.02 -0.03 -0.05 0.10 -0.16 0.01 -0.01 -0.01 -0.04 -0.04 0.00 -0.04 -0.04 0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 0.05 -0.10 0.09 0.01 -0.01 -0.00 -0.00 0.01 -0.00 -0.04 0.06 0.14 -0.07 -0.16 -0.06 -0.01 -0.01 0.01 0.00 -0.01 -0.00 -0.01 -0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 -0.00 0.01 0.01 0.00 -0.00 -0.01 0.02 -0.05 -0.03 -0.01 0.03 0.02 -0.00 -0.04 0.06 -0.07 0.02 0.06 0.03 -0.04 -0.02 0.06 0.12 0.30 -0.23 0.06 0.15 -0.08 -0.12 -0.09 0.04 0.01 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.00 -0.01 -0.01 0.00 -0.00 0.01 0.00 -0.00 0.01 -0.02 -0.01 0.00 0.01 -0.00 0.00 -0.00 -0.01 -0.07 -0.07 0.05 0.03 0.08 0.00 0.39 0.11 -0.28 -0.05 0.25 -0.40 0.10 0.00 -0.12 -0.22 -0.22 0.01 -0.18 -0.17 -0.02 0.01 -0.00 -0.00 0.00 -0.03 0.02 -0.00 -0.00 0.00 0.02 -0.03 0.02 -0.00 -0.02 0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.03 0.03 0.01 0.00 0.01 0.02 0.02 0.12 -0.06 0.02 -0.02 0.01 -0.01 0.00 -0.01 0.01 -0.04 -0.00 -0.04 -0.02 -0.02 0.01 0.11 -0.08 0.01 -0.01 0.01 -0.02 -0.23 0.28 0.02 0.04 -0.02 -0.02 0.16 -0.23 0.01 -0.03 0.04 -0.07 -0.05 -0.00 -0.01 0.04 -0.03 -0.00 0.01 -0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 0.06 0.01 0.09 -0.03 0.05 -0.02 -0.06 0.07 0.03 0.06 0.00 0.01 -0.01 -0.05 0.00 -0.01 -0.01 0.01 -0.03 -0.05 0.00 -0.03 0.01 0.01 0.04 0.43 -0.46 -0.16 -0.34 0.38 0.01 0.01 -0.01 -0.00 0.01 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.00 0.02 0.07 -0.03 0.03 -0.03 -0.01 0.08 -0.09 -0.07 0.04 -0.12 0.08 0.00 0.00 0.01 0.00 -0.01 -0.00 0.20 0.10 -0.01 -0.03 0.14 -0.01 0.02 -0.08 -0.01 -0.05 -0.05 -0.04 -0.03 -0.07 -0.02 0.03 0.09 -0.01 -0.03 0.02 -0.03 0.20 -0.16 0.08 -0.21 -0.08 -0.04 -0.11 0.08 0.06 -0.07 0.17 0.15 -0.06 -0.05 -0.04 -0.06 0.06 0.04 -0.10 -0.06 -0.06 -0.01 0.02 0.02 0.01 0.00 -0.01 -0.01 0.02 -0.02 -0.00 -0.00 0.00 -0.08 -0.06 0.19 -0.17 0.13 -0.11 -0.18 0.01 0.24 0.26 -0.03 0.03 -0.13 -0.07 0.05 -0.08 0.29 0.11 -0.03 -0.18 0.07 0.08 0.13 0.16 -0.12 0.22 0.13 -0.24 -0.01 -0.03 0.01 -0.00 -0.00 0.01 -0.02 0.02 0.01 0.00 -0.01 -0.01 -0.01 -0.00 -0.01 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.05 0.03 -0.03 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.06 -0.04 0.10 0.09 -0.12 0.03 -0.00 -0.00 -0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 0.01 -0.01 0.01 0.00 0.00 0.01 -0.01 0.01 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.00 -0.01 -0.01 0.01 -0.00 0.00 0.22 -0.12 0.20 -0.27 0.35 -0.34 -0.03 -0.02 0.02 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.01 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.01 -0.01 -0.01 -0.00 -0.02 0.02 -0.00 -0.00 -0.01 0.19 -0.31 0.36 -0.04 -0.40 0.26 0.02 0.04 -0.07 -0.15 -0.11 0.01 0.00 0.01 -0.05 0.03 -0.00 0.00 -0.07 -0.00 -0.01 0.01 -0.01 -0.00 0.09 -0.08 -0.07 -0.07 0.07 -0.05 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.02 -0.03 -0.01 0.09 -0.12 0.10 0.19 -0.05 0.04 -0.02 0.12 -0.07 -0.13 0.03 0.04 0.03 0.05 -0.01 -0.08 -0.19 0.02 0.03 0.08 -0.02 0.29 0.01 0.06 0.05 0.11 0.02 -0.03 0.13 0.11 -0.09 -0.02 0.01 -0.06 0.00 -0.00 -0.18 -0.05 -0.06 -0.11 0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.00 0.00 0.00 -0.00 0.02 0.14 -0.27 0.06 -0.03 -0.01 -0.16 0.12 0.03 -0.13 0.04 0.04 0.02 -0.01 0.02 0.15 0.05 0.08 0.04 0.07 -0.09 -0.08 -0.40 -0.19 -0.20 0.15 0.21 -0.29 0.04 -0.09 -0.00 0.00 -0.01 0.00 0.00 -0.00 0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 0.02 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.09 0.13 0.22 0.02 -0.09 -0.12 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.00 0.00 -0.01 0.00 0.00 -0.00 -0.00 0.02 -0.02 0.00 -0.01 -0.00 0.01 -0.01 0.00 -0.07 -0.14 -0.06 0.03 -0.08 -0.08 0.12 0.10 -0.02 0.00 0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.05 0.04 0.01 0.00 -0.02 -0.56 0.12 0.09 0.37 0.05 0.25 0.42 0.21 -0.21 -0.03 -0.10 -0.06 -0.02 -0.09 -0.08 -0.00 0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.01 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.04 0.00 -0.02 -0.02 -0.01 -0.02 0.00 -0.00 0.07 -0.01 -0.06 0.02 -0.03 0.08 0.04 0.05 -0.08 -0.04 -0.03 0.08 -0.01 -0.01 -0.00 -0.02 0.01 -0.00 -0.01 -0.01 -0.00 -0.00 -0.01 -0.01 0.01 -0.00 -0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.04 -0.02 0.29 -0.24 0.16 -0.15 0.17 -0.07 -0.20 -0.29 0.08 -0.03 -0.30 -0.21 0.01 0.17 0.26 0.26 -0.04 0.35 -0.11 0.07 -0.35 -0.19 0.02 -0.01 -0.02 0.02 -0.01 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.00 0.00 0.03 -0.02 0.01 0.00 0.00 -0.00 0.05 -0.05 -0.04 0.01 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.09 0.04 -0.02 -0.06 -0.01 -0.01 0.12 -0.04 0.04 0.08 -0.14 0.12 0.20 0.05 -0.03 -0.12 -0.10 -0.02 -0.03 0.11 -0.01 -0.05 0.08 -0.06 -0.04 0.01 0.00 0.06 0.06 0.02 0.01 0.08 0.03 -0.05 0.01 0.01 -0.02 -0.02 -0.01 -0.11 -0.04 0.00 -0.10 0.01 -0.02 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.03 -0.17 0.37 -0.08 0.01 0.05 0.34 0.08 -0.33 -0.09 0.05 -0.09 -0.14 0.01 -0.07 -0.25 -0.10 -0.14 -0.10 0.13 -0.03 -0.20 0.18 -0.04 -0.13 -0.02 0.24 -0.13 0.14 -0.19 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.01 0.00 -0.02 0.00 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.01 -0.00 -0.01 -0.01 0.00 0.02 -0.01 0.01 -0.00 -0.01 0.01 0.03 0.01 -0.00 -0.02 -0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.01 0.04 -0.03 -0.00 -0.04 0.05 -0.01 -0.05 0.07 0.00 0.01 -0.02 0.00 0.11 -0.13 -0.01 -0.03 0.04 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.02 -0.02 0.01 -0.00 -0.02 0.02 0.06 -0.01 -0.05 -0.03 -0.00 -0.01 -0.01 0.01 -0.01 -0.03 -0.02 -0.02 -0.01 0.02 -0.00 -0.03 0.02 -0.01 0.00 0.22 -0.23 -0.09 -0.59 0.70 0.00 -0.01 0.01 -0.01 0.00 -0.01 0.01 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.01 -0.00 -0.00 0.01 -0.00 -0.00 -0.02 0.02 0.01 -0.03 -0.04 0.01 0.00 -0.01 -0.01 -0.01 0.01 0.01 0.01 0.09 -0.03 0.08 0.04 0.01 -0.01 -0.05 0.01 0.09 -0.11 0.03 -0.10 0.01 -0.06 0.00 -0.01 -0.01 -0.04 0.01 -0.02 -0.09 0.03 -0.02 0.12 -0.03 0.05 -0.04 -0.03 0.00 -0.02 0.05 -0.08 0.01 -0.03 0.01 -0.03 0.02 0.05 0.04 0.02 -0.04 0.06 -0.01 0.02 0.01 -0.00 -0.02 -0.01 0.00 0.01 -0.00 -0.00 -0.00 0.19 -0.03 0.37 -0.04 0.22 -0.09 -0.26 0.26 0.14 0.21 0.14 -0.04 -0.04 0.00 -0.01 -0.16 0.07 -0.06 -0.00 -0.02 -0.01 0.04 -0.01 0.01 -0.00 -0.39 0.39 0.01 -0.19 0.21 -0.03 0.04 -0.02 0.05 -0.01 0.04 -0.02 -0.01 0.01 0.01 0.01 0.00 0.01 0.01 0.00 0.01 0.00 -0.00 0.02 -0.01 0.00 -0.00 0.01 0.00 0.02 -0.01 -0.02 0.02 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.01 -0.03 -0.03 0.02 -0.04 0.00 -0.02 0.00 0.03 -0.02 -0.03 0.07 -0.04 -0.00 -0.03 0.04 0.04 -0.02 0.01 0.05 -0.01 0.02 0.00 0.02 -0.02 -0.09 0.01 -0.03 0.02 -0.03 0.07 0.03 0.10 -0.10 -0.01 0.00 0.02 0.01 -0.05 0.01 -0.02 0.04 -0.04 -0.06 -0.02 0.01 0.01 -0.01 -0.02 -0.01 0.00 0.01 -0.00 -0.00 -0.00 -0.02 0.07 -0.18 0.03 -0.07 0.01 0.05 -0.15 0.02 -0.07 -0.08 0.04 0.04 -0.02 0.01 0.15 -0.06 0.06 0.02 -0.02 0.02 0.08 -0.01 0.03 -0.06 -0.52 0.65 -0.03 -0.20 0.23 -0.04 0.05 -0.03 0.07 -0.00 0.04 -0.02 -0.01 0.01 0.01 0.01 0.00 0.01 0.01 0.00 -0.02 0.00 -0.00 -0.03 0.01 -0.01 0.01 -0.01 -0.00 -0.03 0.03 0.02 -0.02 0.04 -0.02 0.00 -0.01 -0.01 -0.01 0.01 0.02 0.11 -0.04 0.02 0.01 -0.04 0.07 -0.01 0.03 -0.02 -0.06 0.00 0.07 0.13 0.07 0.01 -0.07 0.04 -0.06 -0.08 -0.03 -0.07 0.11 -0.05 0.03 0.07 0.01 0.01 -0.04 -0.05 0.02 -0.04 0.01 -0.06 0.01 -0.02 -0.02 -0.04 0.05 0.05 0.04 -0.02 -0.03 0.10 0.01 0.02 0.02 -0.01 -0.03 -0.01 0.01 0.01 -0.00 -0.00 -0.00 -0.18 -0.08 -0.16 -0.14 -0.31 0.16 0.27 0.14 -0.35 -0.20 -0.18 0.03 -0.17 -0.13 0.01 -0.11 0.19 0.06 -0.08 -0.14 -0.01 -0.31 0.16 -0.00 0.02 -0.25 0.19 -0.02 -0.06 0.05 -0.05 0.06 -0.03 0.09 -0.01 0.06 -0.03 -0.01 0.01 0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 -0.02 0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.04 -0.02 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.03 -0.06 -0.02 0.01 -0.06 0.01 -0.03 0.04 -0.02 -0.04 -0.06 -0.03 0.05 -0.03 -0.06 -0.02 0.07 0.09 -0.06 0.05 0.08 0.08 -0.04 0.03 0.01 0.02 -0.01 0.00 -0.02 0.02 0.01 0.01 -0.02 -0.00 0.00 -0.00 0.01 -0.02 -0.01 -0.00 0.01 0.00 -0.02 -0.00 -0.00 0.01 -0.00 -0.01 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.28 -0.21 0.19 0.15 0.27 -0.12 -0.02 -0.14 0.15 0.16 0.31 -0.17 0.25 0.28 0.01 -0.13 -0.12 -0.21 0.00 0.38 -0.08 -0.12 -0.19 -0.21 0.01 -0.08 0.08 0.01 -0.02 0.02 -0.02 0.02 -0.01 0.03 0.00 0.01 -0.01 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.04 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.02 0.04 0.05 0.05 -0.03 -0.11 0.02 -0.00 0.00 0.01 -0.00 0.01 -0.02 0.01 -0.01 -0.01 -0.01 0.01 0.01 0.01 -0.00 -0.01 0.01 -0.01 -0.01 0.00 -0.01 0.01 -0.02 0.01 0.02 -0.00 0.00 -0.01 -0.01 0.01 0.02 0.03 -0.03 0.00 -0.00 0.00 0.01 -0.05 0.03 0.00 0.02 0.01 -0.01 0.00 -0.00 -0.12 0.09 0.19 0.08 -0.05 -0.02 -0.00 0.01 0.01 -0.02 -0.02 0.01 -0.02 -0.02 0.01 0.01 0.03 -0.03 -0.00 -0.01 -0.00 -0.02 -0.01 0.00 -0.02 0.04 0.01 -0.01 -0.01 -0.00 -0.04 0.02 -0.00 0.01 -0.14 0.16 0.00 -0.02 0.05 0.38 -0.40 0.18 -0.61 -0.03 -0.28 0.15 0.06 -0.08 -0.04 -0.08 -0.01 -0.06 -0.07 -0.02 -0.04 -0.00 -0.00 0.03 -0.01 0.01 0.03 -0.03 -0.03 -0.05 0.05 0.04 0.02 0.00 0.00 -0.00 0.01 0.00 0.01 -0.00 -0.02 -0.07 0.00 -0.01 -0.07 -0.03 -0.03 0.21 -0.02 0.03 -0.01 0.07 -0.06 0.03 -0.04 0.02 0.00 -0.08 0.08 0.04 -0.01 0.08 0.02 0.12 -0.05 -0.11 0.02 -0.03 0.01 -0.01 -0.02 -0.17 -0.02 -0.04 0.00 -0.06 -0.04 -0.19 0.21 0.18 0.00 -0.14 -0.12 0.30 0.05 0.07 -0.03 0.02 0.03 0.03 -0.01 0.00 -0.01 -0.00 0.00 -0.00 0.07 -0.12 0.19 0.10 -0.04 0.06 -0.26 0.10 -0.01 0.10 -0.04 0.20 0.17 -0.03 0.06 -0.32 -0.13 0.03 0.20 -0.03 0.09 -0.19 -0.08 -0.10 -0.08 -0.01 -0.29 -0.03 -0.05 0.08 -0.10 0.04 -0.13 -0.05 -0.01 0.02 0.01 -0.01 -0.01 -0.02 -0.00 -0.02 -0.02 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.02 -0.02 0.02 -0.02 -0.02 0.01 0.03 -0.02 0.01 -0.07 -0.06 -0.03 0.02 -0.11 0.00 0.17 0.06 0.00 -0.06 0.17 -0.07 -0.08 0.06 -0.03 0.08 -0.01 0.03 0.01 0.01 -0.01 -0.01 0.00 0.01 -0.00 -0.00 0.00 -0.01 0.01 0.01 -0.01 -0.01 -0.01 0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.26 -0.19 0.06 -0.17 -0.07 -0.04 0.01 -0.35 0.16 0.08 -0.20 0.05 0.08 -0.14 0.10 0.39 0.14 0.26 -0.19 -0.03 0.01 -0.25 0.41 0.07 -0.02 0.02 -0.01 -0.02 -0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.30 0.24 -0.08 0.01 -0.04 -0.06 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -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 -0.01 -0.00 -0.00 -0.17 -0.16 -0.00 0.15 0.08 -0.00 -0.32 -0.17 0.15 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 -0.00 -0.00 -0.36 0.15 -0.11 -0.05 -0.32 0.39 0.01 -0.05 -0.05 -0.19 -0.19 0.11 -0.26 -0.12 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 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.03 -0.04 0.02 -0.00 0.01 -0.02 0.01 0.00 0.00 -0.09 -0.09 0.02 -0.02 0.12 -0.05 0.09 0.03 0.02 0.08 -0.06 0.01 -0.02 0.02 -0.01 -0.04 0.00 -0.01 0.02 0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.01 -0.01 0.01 0.01 -0.01 -0.01 -0.01 0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.41 -0.30 0.10 -0.26 -0.15 0.03 -0.06 0.49 -0.19 -0.01 0.28 -0.11 0.08 -0.04 0.06 0.27 -0.00 0.14 0.14 -0.08 0.02 0.25 -0.12 0.04 -0.02 0.01 -0.00 -0.02 -0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 0.01 0.01 -0.01 -0.06 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.21 -0.04 0.09 0.14 -0.02 -0.03 -0.05 0.01 -0.15 0.06 -0.06 0.15 0.01 0.01 0.10 -0.19 0.10 -0.16 -0.10 0.01 -0.05 0.02 -0.01 0.03 -0.02 0.02 -0.08 -0.01 -0.03 0.01 0.02 0.02 0.01 -0.02 -0.02 0.02 -0.03 -0.02 0.04 0.03 0.03 -0.03 -0.01 -0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.30 -0.04 -0.24 -0.00 -0.15 0.02 0.26 -0.09 -0.16 -0.13 0.08 -0.08 0.39 -0.02 0.05 0.05 -0.29 -0.05 -0.19 0.19 -0.13 -0.11 -0.26 -0.12 0.08 0.01 -0.01 0.11 0.01 0.02 -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 0.00 0.00 0.00 -0.00 0.00 0.01 -0.01 -0.01 0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.02 -0.02 -0.00 0.00 -0.00 -0.01 0.01 -0.01 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 0.01 0.00 -0.01 -0.01 -0.00 0.00 -0.01 -0.00 0.00 0.01 -0.01 0.01 -0.00 -0.01 0.00 -0.00 -0.01 -0.03 -0.02 0.05 0.01 0.02 -0.00 0.02 0.02 -0.09 0.14 0.11 0.02 -0.06 -0.05 -0.16 -0.01 -0.02 -0.01 0.00 0.00 0.02 0.02 0.01 0.01 0.01 -0.01 -0.01 -0.00 -0.02 0.03 -0.01 0.02 -0.02 0.01 0.01 0.03 -0.00 -0.01 0.01 -0.04 0.01 -0.01 0.03 0.01 0.02 0.02 0.00 0.00 -0.02 -0.01 0.51 -0.13 -0.11 0.66 -0.30 -0.19 0.03 0.07 -0.08 -0.06 -0.14 0.13 -0.01 -0.01 0.01 0.00 -0.00 -0.01 -0.01 -0.01 0.01 -0.00 0.00 -0.00 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.01 0.01 0.05 0.02 -0.02 -0.03 0.01 -0.01 0.01 -0.01 0.07 0.13 0.01 -0.07 -0.13 0.00 -0.03 -0.13 -0.04 0.04 0.12 -0.03 0.02 -0.02 -0.04 0.01 -0.01 -0.01 -0.00 -0.01 -0.00 0.01 0.01 0.01 -0.01 -0.01 0.01 -0.02 -0.01 0.00 0.01 0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.14 -0.03 -0.25 0.27 -0.14 0.23 -0.18 0.16 0.15 0.36 -0.10 -0.04 -0.01 -0.39 0.04 -0.01 0.24 0.13 0.26 0.29 0.04 -0.08 -0.20 -0.16 -0.04 0.02 0.02 -0.06 0.03 0.02 -0.01 -0.01 0.01 0.01 0.03 -0.03 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.02 -0.00 0.01 0.00 0.00 0.00 -0.00 0.07 0.08 0.00 -0.01 0.02 0.04 0.00 -0.00 -0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.01 -0.01 0.02 0.01 0.01 0.01 -0.01 -0.01 -0.03 0.02 0.03 0.01 -0.01 -0.00 -0.03 -0.00 -0.01 0.04 -0.01 -0.01 -0.11 -0.11 -0.04 -0.04 -0.02 0.03 0.01 0.00 0.01 -0.01 0.00 -0.01 0.00 -0.01 0.00 -0.01 0.01 -0.00 0.00 0.01 0.00 -0.01 0.00 -0.00 -0.00 -0.01 0.00 -0.00 0.01 0.00 0.12 -0.03 -0.01 0.11 -0.04 -0.02 -0.09 -0.36 0.35 0.25 0.56 -0.52 0.06 0.04 -0.06 -0.01 -0.00 0.03 0.04 0.07 -0.04 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.02 -0.01 0.00 -0.04 0.02 0.00 0.01 0.00 -0.00 0.00 0.00 -0.03 -0.16 0.05 0.14 0.17 -0.04 -0.01 0.01 -0.00 0.07 0.06 -0.03 0.02 -0.10 0.05 -0.11 0.02 -0.02 -0.13 0.04 -0.04 -0.02 -0.00 0.00 0.00 -0.00 -0.00 0.05 0.02 0.02 -0.01 -0.03 -0.02 -0.01 0.04 0.03 -0.00 0.02 0.01 -0.03 -0.02 -0.02 0.02 0.01 0.01 0.00 0.00 -0.00 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 -0.36 -0.22 0.03 0.23 0.15 -0.04 -0.01 0.37 -0.18 -0.01 -0.21 0.09 -0.07 0.06 -0.04 0.29 -0.26 0.04 -0.20 0.05 -0.05 0.36 -0.04 0.14 -0.05 -0.01 -0.02 -0.01 -0.03 -0.03 -0.01 -0.04 0.03 0.02 0.03 -0.03 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.04 -0.03 0.04 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 0.00 -0.01 -0.01 -0.00 -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 -0.08 0.08 -0.08 -0.01 -0.00 0.00 0.01 0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.00 0.01 0.00 -0.01 -0.01 0.01 0.02 0.04 -0.04 0.20 -0.17 0.18 0.61 0.16 -0.16 -0.44 -0.36 0.35 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.07 -0.09 -0.07 -0.01 -0.01 0.01 0.01 0.01 0.00 -0.00 0.00 0.01 -0.07 0.12 -0.06 0.04 -0.01 -0.01 -0.13 0.02 -0.04 -0.03 -0.01 0.01 0.01 0.01 -0.05 0.06 -0.04 0.03 -0.02 -0.00 0.05 0.04 -0.10 0.05 0.02 0.00 0.00 0.14 0.11 0.11 -0.03 -0.17 -0.14 -0.11 0.23 0.18 0.04 0.05 0.05 -0.10 -0.08 -0.08 0.11 0.06 0.06 0.00 0.01 -0.01 -0.01 -0.02 -0.00 -0.01 0.01 -0.00 0.19 0.13 -0.04 -0.28 -0.23 0.05 -0.03 -0.01 0.05 0.10 -0.21 0.05 -0.16 0.12 -0.06 0.08 -0.04 0.05 0.26 0.08 0.05 -0.33 -0.02 -0.15 -0.11 -0.14 -0.14 0.16 -0.18 -0.13 -0.02 -0.10 0.09 0.04 0.08 -0.06 0.03 -0.01 0.01 0.07 0.02 -0.02 -0.05 -0.04 0.04 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.02 -0.02 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.06 -0.01 0.05 -0.08 0.02 0.00 -0.01 -0.01 -0.00 -0.02 0.01 0.03 0.01 0.01 0.02 0.00 -0.01 -0.06 0.04 -0.03 -0.04 -0.05 0.01 -0.01 0.04 -0.01 0.02 0.01 0.03 0.02 -0.01 -0.04 -0.03 -0.03 0.06 0.05 0.02 0.00 0.01 -0.02 -0.01 -0.01 0.03 0.01 0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.10 -0.04 -0.05 0.34 0.18 0.01 0.07 -0.21 0.04 -0.08 0.41 -0.15 0.25 -0.30 0.10 -0.29 0.24 -0.04 -0.38 -0.04 -0.09 0.26 -0.01 0.10 -0.04 -0.03 -0.03 0.06 -0.04 -0.03 -0.01 -0.03 0.02 0.01 0.02 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.06 -0.08 -0.00 0.02 0.03 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 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 -0.04 -0.02 0.00 -0.01 0.10 0.11 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.06 0.12 -0.12 0.00 -0.01 0.00 0.58 0.31 -0.27 -0.18 -0.43 -0.04 -0.29 -0.29 -0.19 -0.01 -0.00 -0.00 0.01 -0.00 0.00 -0.00 0.00 0.00 0.03 -0.03 -0.02 0.02 0.02 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.11 -0.09 0.04 0.08 -0.02 0.01 0.07 -0.05 0.03 -0.01 -0.03 -0.05 0.00 0.03 0.02 -0.02 0.07 0.03 -0.04 -0.02 0.01 -0.11 0.11 -0.07 -0.12 0.02 -0.04 -0.13 -0.02 -0.03 -0.05 -0.02 -0.02 -0.11 0.05 0.03 0.10 -0.03 -0.02 -0.00 0.04 0.03 0.06 0.03 0.03 -0.00 0.00 -0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.16 0.08 0.04 -0.16 0.02 -0.08 0.04 -0.02 -0.02 -0.06 -0.17 0.08 0.21 -0.02 0.09 -0.16 0.06 -0.10 0.35 -0.06 0.08 -0.21 0.00 -0.06 -0.23 0.04 0.02 0.60 -0.17 -0.08 -0.02 -0.05 0.05 0.01 0.02 -0.02 0.01 0.00 -0.00 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 0.00 0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 0.02 0.05 0.03 0.03 0.00 -0.02 0.00 -0.01 0.00 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 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 -0.01 -0.00 -0.00 0.00 0.01 0.01 0.01 0.01 0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.02 0.08 -0.11 -0.10 -0.05 -0.01 -0.02 -0.00 0.02 0.01 0.00 -0.01 -0.00 -0.00 0.01 -0.02 0.01 -0.01 0.01 -0.00 0.02 -0.01 0.01 -0.01 0.01 -0.00 0.02 -0.00 0.00 -0.02 -0.00 -0.00 0.01 -0.01 -0.01 -0.02 0.00 -0.00 0.28 0.65 -0.62 -0.09 0.06 -0.17 -0.01 -0.01 -0.01 0.08 0.10 0.02 0.09 0.11 0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.08 -0.04 -0.10 -0.06 0.01 0.02 0.01 0.00 0.03 0.04 -0.01 -0.02 -0.05 0.01 -0.01 -0.06 0.00 0.05 0.06 0.01 0.08 -0.01 0.02 0.06 -0.01 0.02 -0.06 -0.03 -0.02 -0.03 0.00 -0.00 -0.07 -0.03 -0.03 0.07 -0.02 -0.01 0.01 0.02 0.02 0.02 0.05 0.04 -0.00 -0.00 0.01 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 -0.30 -0.17 -0.00 0.14 0.06 -0.00 -0.07 0.33 -0.11 0.05 -0.13 0.06 -0.14 0.09 -0.08 0.12 -0.13 0.03 -0.17 0.03 -0.00 0.18 0.02 0.05 -0.37 0.11 0.09 0.54 -0.18 -0.09 0.02 0.05 -0.05 -0.01 0.02 -0.03 -0.01 -0.00 0.00 0.01 0.01 0.00 0.01 0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.02 -0.02 -0.02 -0.00 0.01 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.05 0.03 -0.01 -0.05 -0.06 0.01 0.03 -0.02 0.00 0.02 0.02 -0.05 -0.01 -0.03 0.03 -0.01 -0.03 0.02 0.02 0.04 0.02 -0.01 0.03 -0.01 0.00 -0.00 0.00 -0.09 0.05 0.03 0.00 -0.01 -0.01 -0.02 0.07 0.05 -0.03 -0.03 -0.03 0.01 0.03 0.02 0.04 -0.05 -0.04 -0.00 -0.01 0.01 0.01 0.02 0.00 0.00 0.00 -0.00 -0.18 -0.11 0.01 0.05 0.09 -0.07 -0.03 0.32 -0.14 0.01 -0.26 0.12 0.10 -0.01 0.01 -0.10 -0.02 -0.05 0.06 -0.01 0.05 0.06 0.01 0.01 0.66 -0.26 -0.18 -0.29 0.14 0.09 -0.02 0.03 -0.02 0.01 0.05 -0.06 -0.01 -0.00 0.00 -0.01 -0.01 -0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.03 0.04 0.01 0.01 0.02 0.00 0.03 -0.02 0.01 -0.05 -0.00 -0.01 -0.01 0.00 -0.00 -0.01 0.00 -0.04 0.02 -0.02 -0.02 0.01 0.01 0.04 -0.00 0.03 0.03 -0.03 0.00 -0.01 0.03 -0.01 0.01 0.03 -0.02 -0.02 -0.02 0.01 0.01 0.03 0.01 0.01 0.02 0.03 0.02 -0.02 0.00 -0.00 -0.01 -0.03 -0.02 0.05 0.10 -0.06 -0.08 -0.14 -0.01 -0.02 -0.01 0.01 0.12 0.09 -0.05 -0.21 -0.08 -0.04 0.00 0.20 -0.10 0.08 -0.25 0.08 0.13 -0.00 0.05 -0.23 0.08 -0.10 -0.08 0.09 -0.01 0.21 -0.09 0.03 -0.09 0.04 0.02 -0.06 0.02 0.00 0.14 -0.23 0.12 -0.08 -0.44 0.50 0.07 0.02 -0.04 0.09 0.05 0.01 0.05 0.07 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 0.01 -0.00 0.01 0.02 0.01 0.01 0.01 0.00 -0.02 0.05 -0.01 0.06 -0.03 0.02 -0.00 -0.00 0.00 0.03 -0.00 0.01 -0.04 0.02 0.06 -0.01 -0.03 -0.05 0.01 -0.02 -0.04 0.02 -0.01 0.01 -0.05 0.01 -0.02 -0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.00 0.03 0.06 -0.04 -0.04 -0.08 -0.01 -0.01 -0.00 0.00 -0.31 -0.22 0.09 0.40 0.24 -0.02 -0.01 -0.10 0.06 -0.17 0.18 -0.02 0.00 -0.09 -0.02 0.20 -0.07 0.09 0.27 -0.16 0.06 -0.38 0.17 -0.06 0.04 -0.01 -0.02 -0.02 0.01 0.01 0.08 -0.13 0.06 -0.05 -0.25 0.28 0.04 0.01 -0.02 0.05 0.03 0.00 0.03 0.04 -0.01 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.02 0.02 0.01 0.00 0.01 -0.00 -0.01 -0.01 -0.00 -0.00 -0.01 -0.00 0.01 0.04 0.02 0.00 -0.03 -0.00 -0.06 0.01 -0.01 0.00 -0.01 -0.08 -0.01 0.00 0.06 0.01 -0.02 0.00 0.00 0.02 0.01 -0.04 -0.03 0.00 -0.01 0.00 -0.00 0.11 -0.02 -0.01 0.01 0.00 0.01 0.07 -0.02 -0.01 0.00 0.05 0.04 -0.02 -0.03 -0.03 -0.04 0.00 -0.00 -0.02 -0.03 0.02 0.03 0.05 0.00 0.01 0.00 -0.00 -0.14 -0.10 0.03 0.12 0.20 -0.13 0.01 0.26 -0.14 -0.08 -0.30 0.16 0.38 -0.21 0.12 -0.31 0.16 -0.10 0.28 -0.06 0.09 -0.12 0.05 -0.03 -0.32 0.13 0.09 -0.09 -0.01 -0.02 -0.05 0.07 -0.03 0.03 0.14 -0.16 -0.02 -0.01 0.01 -0.03 -0.02 -0.00 -0.02 -0.02 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.02 0.02 0.01 0.00 -0.00 0.00 0.01 0.01 0.01 0.00 0.01 -0.00 -0.01 -0.02 0.03 -0.00 0.01 -0.01 0.00 -0.01 -0.00 -0.01 -0.01 -0.04 0.01 0.00 0.01 0.01 0.01 0.01 -0.01 0.01 0.01 -0.03 0.01 -0.01 0.00 0.00 0.00 -0.01 0.27 0.21 0.28 -0.11 -0.06 -0.15 -0.18 -0.16 -0.26 -0.16 -0.17 0.23 -0.13 -0.08 -0.04 0.30 0.24 0.02 0.03 -0.02 -0.03 -0.05 -0.01 -0.01 -0.00 0.00 0.06 0.04 -0.01 -0.06 0.03 -0.06 0.02 0.10 -0.07 -0.00 -0.17 0.07 0.26 -0.14 0.10 -0.24 0.14 -0.08 0.09 0.01 0.03 0.04 -0.03 0.00 0.02 0.02 -0.03 0.10 -0.08 -0.06 0.06 -0.02 -0.01 -0.04 -0.18 0.19 0.03 0.01 -0.02 0.03 0.02 0.00 0.02 0.03 -0.01 0.01 -0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.02 0.01 0.01 0.03 0.06 -0.03 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.20 0.04 -0.03 0.04 -0.09 0.09 -0.06 -0.06 0.00 -0.01 0.04 0.02 -0.01 -0.09 0.00 -0.03 -0.01 0.02 0.04 0.00 -0.01 -0.14 0.05 -0.06 -0.11 -0.01 -0.00 -0.00 0.07 0.05 0.00 -0.06 -0.04 0.13 -0.01 0.01 0.08 0.03 0.04 0.01 -0.08 -0.07 -0.11 0.05 0.03 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.01 0.05 -0.06 -0.03 -0.09 0.06 -0.07 0.27 -0.08 0.05 0.27 -0.12 -0.29 0.27 -0.14 0.28 -0.22 0.07 -0.42 0.08 -0.10 -0.06 0.08 0.01 -0.19 0.02 -0.01 -0.26 0.00 -0.03 -0.01 -0.01 0.01 0.00 0.01 -0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 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 -0.04 0.01 0.00 0.01 0.01 -0.00 0.01 0.02 -0.00 -0.09 -0.06 -0.00 0.02 -0.09 0.03 -0.03 0.03 -0.02 0.04 -0.00 0.01 0.03 -0.01 0.01 -0.00 -0.00 0.00 0.01 -0.02 -0.01 0.00 0.01 0.01 -0.03 0.00 -0.00 -0.02 -0.01 -0.01 -0.00 0.02 0.01 0.02 -0.01 -0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.45 0.29 -0.08 0.15 0.15 -0.05 -0.02 0.44 -0.22 0.02 0.18 -0.07 0.31 -0.11 0.08 0.24 -0.04 0.13 -0.18 0.11 -0.07 -0.27 0.14 -0.03 0.04 0.00 0.00 0.05 0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.04 0.02 0.01 -0.02 -0.05 0.02 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.09 -0.03 0.02 -0.08 0.07 -0.08 0.11 -0.00 -0.01 -0.05 -0.08 0.00 0.02 0.06 0.00 -0.03 0.03 -0.03 -0.02 -0.00 0.02 0.10 -0.00 0.02 0.10 0.01 0.01 -0.23 0.15 0.11 -0.16 -0.08 -0.09 0.22 -0.05 -0.02 0.30 0.01 0.04 -0.02 -0.09 -0.08 -0.17 0.09 0.06 -0.00 0.01 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.23 0.11 0.04 0.21 0.18 -0.05 0.07 -0.10 0.00 -0.02 -0.18 0.08 0.24 -0.16 0.09 0.22 -0.06 0.09 0.33 -0.04 0.08 -0.01 -0.07 -0.04 0.11 -0.23 -0.15 -0.12 -0.08 -0.08 -0.02 -0.04 0.04 -0.01 0.02 -0.02 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.06 -0.01 0.01 0.02 -0.00 -0.01 0.02 0.01 -0.00 0.07 0.09 -0.02 -0.01 -0.13 0.05 0.01 -0.02 0.02 -0.02 0.04 -0.04 0.03 -0.01 0.01 0.00 0.00 -0.00 -0.03 0.01 0.01 -0.02 -0.00 -0.01 0.01 -0.01 -0.01 0.03 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.10 -0.02 -0.03 -0.42 -0.32 0.06 -0.04 0.16 -0.06 -0.03 0.58 -0.22 0.14 -0.04 0.04 -0.32 0.15 -0.09 0.21 -0.14 0.08 -0.10 0.09 -0.03 0.04 -0.03 -0.02 0.02 -0.01 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.02 0.01 0.00 0.00 0.00 0.00 -0.00 0.00 0.05 -0.03 -0.00 -0.06 0.01 -0.04 -0.01 -0.01 0.00 -0.09 -0.01 0.01 0.05 -0.04 0.05 0.07 -0.00 0.02 -0.06 0.05 -0.01 -0.03 0.01 -0.01 0.05 0.01 0.01 0.02 -0.01 -0.01 0.02 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.15 0.14 -0.04 0.34 0.14 0.01 0.05 0.15 -0.07 -0.11 0.23 -0.09 -0.50 0.20 -0.13 -0.05 0.01 -0.07 0.52 -0.20 0.18 0.12 -0.07 -0.03 -0.03 0.02 0.01 -0.02 0.01 0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 0.03 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.12 -0.02 -0.00 0.12 -0.03 0.06 0.03 0.01 0.00 -0.06 -0.01 -0.01 0.01 -0.00 -0.00 0.16 -0.02 0.01 0.01 -0.02 -0.02 0.04 0.01 0.01 -0.08 -0.00 -0.01 -0.03 0.01 0.01 -0.03 -0.00 -0.01 0.02 -0.01 -0.01 0.04 -0.01 -0.00 -0.01 -0.00 -0.00 -0.01 0.01 0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 0.02 -0.08 0.22 0.18 -0.05 -0.03 0.18 -0.05 -0.03 -0.14 0.04 -0.44 0.02 -0.06 -0.49 0.31 -0.21 -0.34 0.16 -0.14 0.06 0.10 0.12 0.07 -0.04 -0.03 0.03 -0.02 -0.01 -0.00 -0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.04 -0.02 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.05 0.07 -0.03 0.06 -0.11 0.09 -0.00 0.01 -0.00 -0.03 -0.03 0.01 0.03 0.00 -0.01 -0.03 0.00 -0.03 -0.11 0.08 -0.06 0.03 -0.02 0.01 -0.06 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 0.19 0.11 0.03 0.04 -0.02 0.02 0.08 -0.11 -0.03 0.05 0.04 -0.02 0.30 -0.07 0.04 0.17 0.03 0.16 0.14 -0.25 0.12 0.74 -0.20 0.14 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 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.09 -0.01 0.01 -0.01 0.02 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 -0.01 0.00 0.00 -0.00 0.00 0.00 0.57 -0.30 -0.25 0.52 0.29 0.35 -0.08 -0.03 0.06 -0.10 -0.04 -0.00 -0.06 -0.08 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 0.03 0.04 -0.00 0.01 -0.00 -0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.03 0.01 -0.00 -0.04 -0.04 0.01 0.06 0.06 -0.03 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.08 0.06 0.03 -0.09 -0.07 -0.05 -0.29 -0.31 0.48 -0.47 -0.44 -0.11 -0.18 -0.24 0.18 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.02 -0.02 0.04 -0.06 0.01 0.03 0.01 -0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.05 -0.06 -0.43 -0.22 0.36 -0.12 0.24 -0.19 -0.45 0.53 0.11 0.10 -0.06 0.01 -0.01 -0.00 -0.02 -0.01 0.03 -0.04 0.03 -0.02 -0.03 -0.03 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.02 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.01 0.00 0.02 0.02 -0.00 -0.06 0.02 -0.00 -0.00 0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -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 -0.02 0.04 0.03 0.02 0.38 -0.32 0.33 0.23 -0.44 -0.20 0.32 0.47 -0.13 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 0.01 0.01 -0.00 0.00 -0.00 0.00 -0.03 0.03 -0.05 -0.05 0.01 0.02 0.01 -0.01 -0.01 0.01 0.01 0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 0.06 0.51 0.32 -0.39 0.14 0.16 -0.11 -0.34 0.40 0.03 0.09 0.04 0.13 -0.07 -0.05 0.14 0.10 -0.12 -0.13 0.06 -0.08 -0.11 -0.16 0.01 -0.00 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.01 0.00 -0.00 -0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.02 -0.00 0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.02 -0.05 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.49 -0.07 -0.05 -0.44 0.22 0.12 0.10 0.18 0.67 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.01 -0.00 -0.01 -0.01 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.00 0.00 -0.01 -0.04 -0.01 -0.02 -0.06 -0.01 -0.00 0.01 -0.00 0.01 0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 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 -0.01 -0.00 0.03 0.02 -0.02 0.01 0.03 -0.03 -0.05 0.06 0.02 0.01 0.15 0.35 -0.17 -0.02 0.28 0.30 0.29 0.44 -0.20 0.08 0.34 0.45 -0.01 0.00 0.00 -0.01 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.02 0.00 0.01 0.02 -0.01 -0.00 -0.00 0.00 0.01 -0.02 0.02 0.02 0.00 -0.01 -0.01 -0.06 -0.01 0.02 0.03 0.01 -0.01 0.01 -0.00 -0.00 -0.01 0.00 0.01 0.00 0.00 -0.02 0.01 0.01 0.01 -0.01 -0.01 0.00 -0.01 -0.01 -0.02 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 -0.02 -0.03 -0.18 -0.07 0.17 -0.06 -0.06 0.06 0.13 -0.15 -0.06 -0.02 0.19 0.46 -0.22 -0.05 0.38 0.39 -0.19 -0.27 0.13 -0.08 -0.21 -0.30 0.06 -0.02 -0.01 0.04 -0.02 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.02 -0.02 -0.02 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.04 -0.01 0.00 0.01 0.01 -0.00 0.04 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.01 -0.01 0.01 0.01 0.00 0.05 0.02 0.00 0.00 0.00 -0.00 -0.16 -0.01 -0.02 0.16 -0.08 -0.06 -0.13 0.09 0.06 0.01 0.12 0.10 0.21 -0.03 -0.00 -0.09 -0.10 -0.09 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.03 -0.01 0.03 -0.01 -0.02 0.02 0.03 -0.04 -0.02 -0.00 0.06 0.07 -0.04 -0.04 0.11 0.07 -0.08 -0.09 0.04 -0.02 -0.07 -0.10 -0.61 0.20 0.13 -0.48 0.24 0.15 -0.01 0.01 0.01 -0.01 0.00 -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 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.02 0.02 0.00 0.01 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.02 0.00 0.00 -0.00 0.00 -0.00 -0.01 -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 -0.04 -0.01 -0.01 -0.00 -0.02 0.01 0.03 0.34 0.27 0.11 -0.15 -0.12 -0.06 -0.27 -0.23 0.03 0.16 0.14 -0.21 0.22 0.17 0.10 -0.30 -0.24 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 0.02 -0.01 0.01 -0.00 0.01 0.01 0.00 0.00 -0.01 -0.00 0.00 -0.19 -0.05 -0.05 0.51 -0.02 0.03 -0.01 0.02 -0.00 -0.01 -0.00 -0.02 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.01 0.02 -0.01 0.00 0.00 0.00 -0.00 0.00 0.00 -0.03 -0.00 -0.01 0.00 0.01 -0.00 0.06 0.02 -0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.02 -0.01 0.02 -0.00 -0.04 0.02 -0.30 -0.04 -0.06 0.34 -0.07 -0.03 0.39 0.11 0.13 -0.24 -0.05 -0.06 -0.34 0.03 -0.01 0.12 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 0.02 -0.01 -0.01 0.02 0.01 0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.45 0.22 0.17 0.25 -0.20 -0.14 0.00 0.02 -0.02 0.00 -0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.12 -0.39 0.18 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.03 -0.01 0.00 0.02 -0.13 0.11 -0.08 -0.09 0.02 -0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.01 -0.00 0.05 0.02 -0.02 0.06 0.09 -0.03 0.08 0.67 -0.35 -0.00 0.01 0.01 0.04 -0.01 -0.00 0.04 -0.01 0.00 -0.02 -0.00 -0.00 -0.04 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 -0.01 -0.00 0.00 0.00 -0.04 0.09 -0.00 0.01 -0.01 -0.01 -0.02 -0.02 0.00 -0.01 0.02 -0.01 -0.35 -0.05 -0.02 0.02 0.01 -0.06 -0.04 0.02 0.02 0.05 -0.02 -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 0.01 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 0.02 -0.01 -0.03 0.23 -0.14 -0.39 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.07 0.00 -0.05 -0.39 0.18 0.61 -0.03 -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 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.16 -0.06 0.18 0.10 0.09 -0.12 0.20 0.07 -0.13 0.13 0.09 0.04 0.07 0.14 -0.02 0.00 0.00 0.00 -0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.02 0.07 -0.03 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.07 -0.04 0.04 -0.03 0.03 -0.04 -0.40 -0.42 0.10 0.00 -0.01 -0.00 0.00 0.00 0.00 -0.01 0.02 -0.02 -0.01 -0.00 0.00 0.48 0.56 -0.15 -0.01 -0.14 0.07 0.06 -0.01 0.01 0.03 -0.01 0.00 0.05 -0.00 0.00 -0.02 -0.00 -0.00 -0.03 0.01 0.00 0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 0.00 0.00 0.00 0.04 0.02 0.02 -0.00 0.00 -0.01 0.01 -0.02 -0.00 -0.00 0.00 0.00 0.10 -0.11 0.07 0.03 0.00 -0.02 0.07 -0.00 0.00 0.00 -0.00 0.01 -0.01 0.03 0.00 0.03 -0.02 -0.01 -0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.03 -0.00 -0.00 -0.00 -0.00 -0.04 -0.06 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.05 0.07 0.00 0.05 -0.13 -0.38 0.02 0.00 0.01 -0.01 0.01 0.04 -0.08 0.37 0.80 0.09 0.11 -0.13 -0.01 0.02 0.04 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.03 -0.02 -0.05 0.00 0.01 0.01 -0.00 0.02 0.03 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.06 0.11 0.00 0.04 -0.13 -0.38 -0.23 -0.07 -0.12 -0.13 0.25 0.67 0.02 -0.08 -0.17 -0.03 -0.04 0.04 0.05 -0.17 -0.36 -0.02 -0.05 0.05 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.01 -0.05 0.02 -0.00 -0.01 -0.00 -0.02 -0.02 -0.00 0.02 0.02 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.23 -0.35 -0.00 -0.07 0.22 0.63 -0.15 -0.04 -0.08 -0.04 0.09 0.23 -0.03 0.14 0.30 0.05 0.07 -0.07 0.04 -0.16 -0.34 -0.03 -0.06 0.06 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 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 0.03 -0.00 -0.02 -0.00 -0.00 -0.00 0.00 -0.04 -0.04 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.08 -0.12 0.00 -0.02 0.04 0.12 -0.31 -0.10 -0.15 -0.07 0.15 0.39 -0.00 0.00 0.01 0.01 0.01 -0.01 -0.09 0.33 0.69 0.09 0.15 -0.16 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.04 0.01 -0.02 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.05 -0.34 -0.28 0.10 -0.20 0.59 -0.50 0.39 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.04 -0.06 -0.02 0.04 0.02 0.03 -0.00 -0.01 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.41 0.63 -0.02 -0.03 0.09 0.27 -0.48 -0.14 -0.23 0.04 -0.06 -0.15 -0.01 0.04 0.08 0.01 0.02 -0.02 0.01 -0.03 -0.06 -0.01 -0.02 0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.02 -0.04 -0.03 -0.04 -0.03 -0.06 -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 -0.26 0.39 -0.01 -0.03 0.10 0.32 0.60 0.17 0.28 -0.09 0.14 0.39 -0.00 0.03 0.05 0.02 0.02 -0.02 -0.01 0.04 0.08 0.02 0.04 -0.04 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.07 -0.01 0.01 -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 -0.32 -0.34 -0.45 -0.45 0.49 0.36 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.05 0.05 -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 -0.01 -0.00 -0.02 0.11 -0.21 0.66 0.55 -0.43 0.02 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.03 -0.05 0.07 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -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 0.01 -0.02 -0.05 -0.00 -0.00 -0.00 0.00 0.01 -0.01 0.03 -0.11 -0.22 0.35 0.65 -0.62 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.04 0.07 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.05 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.09 -0.19 0.50 0.59 -0.59 -0.00 0.00 0.00 -0.00 -0.01 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.07 -0.07 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.39 0.39 0.53 -0.39 0.42 0.30 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.01 -0.06 -0.07 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.09 0.69 0.56 0.06 -0.11 0.29 -0.23 0.17 -0.03 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.04 -0.06 -0.05 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.40 0.67 0.62 0.02 0.03 0.03 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.03 -0.06 -0.05 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.02 -0.03 -0.03 0.38 0.68 0.62 -0.00 -0.00 -0.00 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 16 16 9 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 17 16 16 9 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.96885 31.97207 31.97207 18.99840 15.99491 15.99491 15.99491 14.00307 14.00307 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 403.02274 0.99981 -0.01832 0.00679 0.01836 0.99982 -0.00526 -0.00669 0.00539 0.99996 asymmetric 1 0.01378 0.00531 0.00422 0.28720 0.11067 0.08785 767518.2 24.08 41.41 43.83 53.90 68.04 83.77 106.29 113.70 152.34 161.67 167.90 189.03 226.50 250.77 270.05 309.35 335.21 341.16 379.70 395.33 418.93 423.13 445.17 474.17 535.05 568.30 589.36 597.81 618.77 627.39 663.75 672.78 691.56 763.31 829.81 831.79 841.97 851.65 877.95 915.52 937.23 965.48 976.54 990.11 1061.36 1073.41 1147.81 1194.27 1206.20 1222.56 1240.30 1256.35 1300.32 1313.48 1335.55 1353.15 1362.04 1383.66 1433.27 1453.45 1558.35 1574.61 1625.23 1635.17 1645.48 1665.97 1682.29 1687.26 1711.58 1737.95 1797.01 1815.19 1817.87 1829.83 1844.62 1845.99 1853.05 1866.64 1948.22 1954.32 1977.02 1996.11 2001.95 2011.25 2020.41 2087.88 2113.53 2113.85 2120.60 2122.65 2126.14 2134.07 2143.67 2150.31 2279.03 2332.13 2382.42 2448.29 2635.69 4361.08 4369.48 4374.45 4380.86 4400.67 4447.53 4454.11 4456.89 4519.33 4531.65 4538.78 4552.51 4562.83 4598.98 4620.90 0.292332 0.316265 0.317209 0.235627 -2327.109519 -2327.085587 -2327.084642 -2327.166225 198.459 88.198 171.704 0.000 0.000 0.000 0.889 2.981 43.873 0.889 2.981 35.997 196.682 82.237 91.835 1 0.593 1.986 6.988 2 0.593 1.984 5.912 3 0.594 1.984 5.799 4 0.594 1.982 5.389 5 0.595 1.979 4.928 6 0.596 1.974 4.516 7 0.599 1.966 4.047 8 0.600 1.963 3.915 9 0.605 1.945 3.343 10 0.607 1.939 3.228 11 0.608 1.936 3.154 12 0.612 1.922 2.926 13 0.621 1.894 2.580 14 0.627 1.874 2.389 15 0.632 1.857 2.250 16 0.645 1.818 2.001 17 0.654 1.790 1.856 18 0.656 1.784 1.824 19 0.670 1.739 1.636 20 0.677 1.720 1.566 21 0.687 1.690 1.467 22 0.689 1.685 1.450 23 0.699 1.656 1.365 24 0.712 1.616 1.262 25 0.744 1.530 1.072 26 0.762 1.481 0.981 27 0.774 1.449 0.928 28 0.779 1.437 0.907 29 0.791 1.405 0.858 30 0.797 1.392 0.839 31 0.819 1.336 0.762 32 0.825 1.322 0.744 33 0.837 1.293 0.708 34 0.885 1.182 0.586 35 0.933 1.082 0.491 36 0.935 1.079 0.489 37 0.942 1.063 0.476 38 0.949 1.049 0.464 39 0.969 1.010 0.432 0.120956e+27 26.082626 60.057466 0.231572e+11 10.364686 23.865570 0.100000e+01 0.000000 0.000000 0.318015e+09 8.502448 19.577611 0.164245e+08 7.215492 16.614285 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.0088 -0.1588 3.9560 7.1959 -126.4923 -167.2503 -175.5046 -19.0232 14.6626 8.5586 29.9234 -10.8346 -19.0889 -19.0232 14.6626 8.5586 230.2702 44.8935 -5.7812 -49.7627 -23.3334 37.3504 11.8969 -15.7073 14.5174 8.7275 -9376.6537 -3541.1318 -914.7681 -433.8279 314.1468 -182.7007 61.0453 46.7760 45.1727 -2438.6537 -2032.4825 -797.3491 110.0634 121.0555 -16.8063 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -2327.4018516 2.933E-9 5.334E-6 0.2923322 0.316265 -2327.0855866 -2327.0846424 -2327.1662247 17.6949832,-4.3139713,-13.3810119,-18.6422705,10.3335336,5.5026739 C01 [X(C15H15Cl1F1N3O3S2)] 2.3300746 -0.5111061 1.5246424 -1.1513296 -0.0245092 -0.1422304 0.047858 -0.1069045 0.0007968 -0.211816 -0.0300706 -0.1003054 -0.4959306 -0.2852677 0.0772997 -0.6514908 -0.6925588 0.2392055 0.1120918 0.2568804 -0.0587312 -0.1794146 -0.1003525 -0.0062519 -0.0756803 0.0696396 0.0564695 -0.025865 0.0992742 0.1941013 -0.623629 0.5648542 0.3619039 0.4759863 -1.0993572 -0.6215 0.3365327 -0.7626962 -0.6827559 -1.2008957 -0.8519379 0.3299603 -0.748439 -2.2604933 0.7348909 0.2388799 0.6634511 -0.7991367 -1.0755981 -0.8435274 -0.1189007 -0.5992993 -1.4126291 -0.4797182 -0.0969703 -0.5304403 -0.8933663 -0.7619589 -0.0846596 0.5127163 -0.0977347 -0.8068043 -0.3314792 0.1133586 -0.378575 -1.4913749 -1.9149995 -0.1407624 -0.1870047 0.449296 -0.5205765 0.0501517 -1.4128112 0.0662931 -0.4613562 -1.1830134 0.8388801 -0.507136 0.3421847 -1.1249236 0.2952726 0.2947466 0.076988 -0.1843446 -3.0223281 -0.4210039 -0.0546574 -1.2005512 -1.3299603 0.2099274 -0.1108984 0.2252614 -0.5125117 0.0894758 0.0339535 -0.0024989 0.0641008 0.0317409 0.0422475 0.0363926 -0.0115105 0.2007755 0.0070682 -0.0084675 -0.0371529 -0.0486994 0.1039546 0.0225414 -0.0979728 0.0210617 0.1561966 0.4421421 -0.3099402 0.0450709 -0.6045895 0.7003725 0.0426646 0.3236107 0.0651092 0.4117883 0.9709477 -0.1750837 0.3299204 -0.02833 0.2183492 0.0833943 0.2033258 0.2164821 0.383075 2.8137548 0.6433797 0.13248 1.6000205 1.8458092 -0.5372104 0.2586206 -0.4566626 0.4886752 2.2732171 0.6949171 -0.2167169 0.8068258 2.9264416 -1.0786374 -0.1544094 -0.9283792 0.7161293 2.0675692 0.0039926 0.1224354 -0.1320496 -0.04569 -0.1113439 0.4643232 -0.1134139 0.046094 -0.387911 -0.1977055 -0.0637915 0.1426217 -0.1847547 0.077564 0.1491176 -0.0259193 -0.0680815 0.5037707 -0.5390642 -0.3114095 -0.5285618 1.1893107 0.6755833 -0.4405479 0.8579788 0.704742 -0.1166555 -0.1057563 -0.1011591 -0.1562401 0.1811984 0.2126094 -0.0479488 0.08577 -0.1467024 -0.411721 0.1080495 0.0630897 0.0261508 -0.224641 -0.0278109 0.0163892 -0.0304738 -0.1332319 1.3161578 0.0989988 0.2723116 -0.1069397 0.0508285 0.0525717 0.2351069 0.0441934 0.0414961 -0.0665921 -0.2142502 0.1628563 -0.0728518 -0.0904917 -0.1367482 0.1710736 -0.0122862 -0.1226187 1.0876226 1.0228494 -0.4722505 0.6411046 1.6690817 0.8534065 -0.0841372 0.9233528 1.9536748 0.7794058 0.3185183 -0.035743 0.2454164 0.5302344 -0.0421624 -0.0913729 -0.1120763 0.3405477 -0.0070043 0.0964611 -0.0175679 0.0939205 -0.1524976 0.0196237 -0.0144072 0.0050056 0.0916524 0.0300418 -0.0217228 0.0300666 -0.0380702 0.0674467 -0.0896022 -0.0002835 -0.035628 -0.1942936 -0.1758714 -0.0237684 -0.0856435 -0.0131974 0.0554808 0.0004296 -0.0977476 -0.0040705 0.0615833 0.086135 0.0028779 0.0261851 0.0284285 -0.0025665 -0.0576162 0.0829406 -0.0652246 -0.1740999 -0.0075879 0.0670795 -0.0524191 0.1806469 -0.0296268 -0.0021802 0.0055403 -0.1416212 -0.1524472 0.0138678 -0.0616712 0.0605783 -0.001363 0.0221798 0.0349046 0.0763603 0.0363582 0.0672602 -0.0779047 0.1025654 0.0079243 0.0197788 0.0521656 -0.085178 -0.1074517 -0.0923013 -0.1440749 0.0272746 -0.0131375 -0.0103938 -0.0728426 0.0198281 0.0594646 0.0144196 0.0856239 0.0411331 0.0799852 -0.0172822 -0.0334155 -0.0146415 0.1331013 -0.0649024 -0.0732195 -0.0658779 0.1259279 0.1009606 -0.0202821 -0.0332312 0.009671 0.1430638 -0.0672745 -0.031702 -0.0711485 0.1466109 0.0674923 -0.0297666 -0.0396654 -0.0506618 0.0850308 0.0305174 -0.0578264 0.0517625 -0.0274943 0.099168 0.006948 0.055377 0.0806765 -0.0058629 -0.0475524 0.0106712 0.0236817 0.1113326 0.0595097 -0.0476714 0.0119907 -0.0642129 -0.0024708 -0.0854591 -0.0244105 -0.1110048 0.008864 0.0035749 -0.039238 -0.0740525 -0.0397342 0.0471346 0.0572054 0.0157735 0.1255246 -0.0544367 -0.0587964 -0.0274965 0.0011256 0.0914932 -0.0495834 0.0149329 0.022523 0.049328 0.109704 472.9889356|10.3904104|377.1645691|5.0473001|12.5413583|293.4092774 0.000002514 -0.000002180 0.000007586 -0.000000420 -0.000001500 -0.000000125 0.000002731 -0.000009684 0.000004637 -0.000004634 0.000001729 0.000007417 0.000004876 0.000005997 -0.000005347 0.000003030 -0.000001551 -0.000006068 0.000001639 -0.000002203 -0.000006950 0.000006004 -0.000005358 0.000002726 0.000012985 -0.000011015 0.000000705 0.000003116 -0.000001976 0.000002558 0.000002460 0.000002003 -0.000004259 0.000000758 -0.000000639 -0.000001589 0.000001261 -0.000000551 -0.000000800 -0.000002908 -0.000000708 -0.000006088 -0.000011376 0.000006344 -0.000000371 -0.000017143 0.000006912 -0.000010437 0.000001797 0.000004760 0.000005256 0.000006270 -0.000003489 0.000002388 0.000001792 -0.000010706 -0.000008562 0.000002127 0.000015639 0.000019177 0.000004601 -0.000000106 0.000009449 -0.000014863 -0.000005363 -0.000005072 -0.000006451 0.000007369 -0.000002355 0.000003411 0.000002808 0.000009965 -0.000005192 -0.000001064 -0.000000540 0.000001140 0.000000259 -0.000001975 0.000001682 0.000002020 -0.000000567 0.000001725 0.000000534 -0.000006054 -0.000000430 -0.000000464 -0.000006591 -0.000001100 -0.000001116 -0.000002484 -0.000000200 0.000000710 0.000000304 0.000001495 0.000002519 -0.000003201 -0.000000312 0.000001374 -0.000005928 0.000001804 0.000001468 0.000000329 -0.000002687 -0.000001966 0.000005989 -0.000001862 -0.000000324 0.000005979 0.000001169 0.000000880 0.000005545 0.000001035 0.000001903 -0.000001458 -0.000001249 -0.000000026 -0.000002424 -0.000000594 -0.000003240 -0.000000763 388.7602031999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;4;8;9;10;5;6;7;2;3;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nCl0S0S0F0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.9101,-1.1315,-.6715;1.4928,.7305,-.8418;-3.32,.7446,1.5506;-.4754,-3.2875,-1.7193;3.7382,2.1134,-1.319;-1.9101,3.6019,.5199;-1.9303,2.2559,-1.2888;3.1453,-.9831,.22;3.941,.0132,-.3981;.9652,-1.8072,.1071;5.1741,-2.2331,.857;6.0159,-1.204,.1014;3.7741,-2.3243,.2628;5.3192,.1505,.1125;1.81,-.8667,-.0891;3.2617,1.0687,-.9003;-.4007,-1.5794,-.0797;-1.1218,-.6311,.6562;-1.1303,-2.359,-.9816;-2.501,-.4583,.5057;-2.4914,-2.219,-1.1689;-3.1767,-1.2699,-.4173;-3.7035,2.0741,.3257;-2.4361,2.6428,-.2519;-.6462,4.168,.0876;5.6308,-3.2239,.8039;5.1042,-1.9548,1.9136;6.9992,-1.0899,.5629;6.1666,-1.5286,-.9331;3.8022,-2.7269,-.7559;3.126,-2.9506,.8698;5.2674,.5572,1.1278;5.8162,.8715,-.5325;-.5888,-.0216,1.3755;-2.9991,-2.845,-1.8908;-4.3234,1.6735,-.4732;-4.2541,2.8282,.8875;-.4068,4.9305,.8245;-.7525,4.6109,-.9029;.1222,3.3946,.0744; Gaussian 16 10-Mar-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 114 C1[X(C15H15ClFN3O3S2)] 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 0 0 0 0 0 388.7602031999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;4;8;9;10;5;6;7;2;3;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nCl0S0S0F0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.9101,-1.1315,-.6715;1.4928,.7305,-.8418;-3.32,.7446,1.5506;-.4754,-3.2875,-1.7193;3.7382,2.1134,-1.319;-1.9101,3.6019,.5199;-1.9303,2.2559,-1.2888;3.1453,-.9831,.22;3.941,.0132,-.3981;.9652,-1.8072,.1071;5.1741,-2.2331,.857;6.0159,-1.204,.1014;3.7741,-2.3243,.2628;5.3192,.1505,.1125;1.81,-.8667,-.0891;3.2617,1.0687,-.9003;-.4007,-1.5794,-.0797;-1.1218,-.6311,.6562;-1.1302,-2.359,-.9816;-2.501,-.4583,.5057;-2.4914,-2.219,-1.1689;-3.1767,-1.2699,-.4173;-3.7035,2.0741,.3257;-2.4361,2.6428,-.2519;-.6462,4.168,.0876;5.6308,-3.2239,.8039;5.1042,-1.9548,1.9136;6.9992,-1.0899,.5629;6.1666,-1.5286,-.9331;3.8022,-2.7269,-.7559;3.126,-2.9506,.8698;5.2674,.5572,1.1278;5.8162,.8715,-.5325;-.5888,-.0216,1.3755;-2.9991,-2.845,-1.8908;-4.3234,1.6735,-.4732;-4.2541,2.8282,.8875;-.4068,4.9305,.8245;-.7525,4.6109,-.9029;.1222,3.3946,.0744; oldchk=/home/apulgar/almacen/pesticidas/14_herbicides/fluthiacet-methyl/gaussia #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 fluthiacet-methyl CONF11 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 36 37 38 39 40 35 32 32 19 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 31.9720718 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 1 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 13.6000000 13.6000000 6.7500000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 689 A 664 A 664 1065 689 104 104 2745.0670138791 40 40 40 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 -0.0481848068 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.670263 0.000000 3.314509 5.374634 0.000000 5.041073 4.559372 5.919611 0.000000 9.259618 2.679923 7.741185 6.861803 0.000000 5.729242 4.656103 3.348807 7.384884 6.123756 0.000000 4.553496 3.774113 3.503944 5.747236 5.670301 2.254692 0.000000 8.105850 2.606614 6.823099 4.709585 3.508376 6.831500 6.207117 0.000000 8.928999 2.589464 7.553473 5.669652 2.302240 6.925177 6.347855 1.417016 0.000000 5.965002 2.760193 5.192125 2.757199 5.009461 6.139766 5.180804 2.333369 3.524886 0.000000 10.258654 5.022055 9.027565 6.298084 5.068515 9.184106 8.673383 2.466690 2.853376 4.296358 0.000000 10.953541 5.009073 9.646580 7.056442 4.267484 9.278728 8.777566 2.881613 2.456886 5.086650 1.529305 0.000000 8.815309 3.969432 7.835935 4.786905 4.711426 8.215637 7.478314 1.481938 2.434912 2.860318 1.523633 2.511425 0.000000 10.339065 3.986060 8.778197 6.982328 2.898658 8.021338 7.677979 2.454124 1.476132 4.773917 2.501413 1.523231 2.921464 0.000000 6.750439 1.793972 5.621546 3.706827 3.756599 5.846311 5.017926 1.375495 2.326183 1.279326 3.752235 4.223739 2.471022 3.659244 0.000000 8.465809 1.801851 7.030652 5.797626 1.222244 5.931417 5.340070 2.340623 1.351990 3.815682 4.200925 3.708740 3.623283 2.470330 2.551722 0.000000 4.570027 3.082440 4.071979 2.368862 5.683552 5.429890 4.302371 3.608198 4.635544 1.397296 5.690615 6.430154 4.254511 5.978859 2.322728 4.593289 0.000000 4.045298 3.306663 2.743100 3.621792 5.920570 4.307987 3.573722 4.303682 5.211415 2.457678 6.499580 7.182123 5.195269 6.510978 3.034193 4.952433 1.400277 0.000000 3.986208 4.055215 4.565017 1.354672 6.619514 6.196394 4.693749 4.649394 5.629009 2.424982 6.568190 7.319493 5.059852 7.006449 3.415908 5.571748 1.397668 2.380801 0.000000 2.764517 4.379413 1.791504 4.130157 6.990737 4.102986 3.303391 5.677790 6.522201 3.740726 7.885468 8.559082 6.551148 7.853728 4.370971 6.125084 2.451708 1.398155 2.775570 0.000000 2.698158 4.967936 4.106743 2.347086 7.589486 6.088795 4.511539 5.935340 6.852237 3.707500 7.928685 8.661329 6.427810 8.262102 4.636437 6.631648 2.442630 2.780003 1.381072 2.429928 0.000000 1.757368 5.097623 2.819884 3.614226 7.750819 5.120298 3.839803 6.360452 7.232480 4.209368 8.502186 9.207484 7.063088 8.630103 5.013710 6.866911 2.813514 2.404861 2.385866 1.402612 1.391126 0.000000 3.567304 5.492676 1.847988 6.583964 7.621333 2.363950 2.404974 7.500838 7.950464 6.075235 9.881569 10.259784 8.675443 9.227929 6.262495 7.143319 4.941677 3.753987 5.289838 2.809084 4.704617 3.465791 0.000000 4.532295 4.409181 2.762861 6.416042 6.288101 1.338735 1.216864 6.672396 6.899550 5.612469 9.105971 9.292961 7.968866 8.154068 5.511115 5.946626 4.690288 3.642854 5.220664 3.192885 4.947840 3.985598 1.504439 0.000000 6.843998 4.153965 4.583517 7.673173 5.042084 1.450738 2.683145 6.397365 6.208154 6.188669 8.685740 8.558201 7.856175 7.192168 5.604686 5.084595 5.754980 4.855964 6.631620 5.001669 6.765858 6.019004 3.713192 2.375899 0.000000 10.847322 5.955541 9.819489 6.607290 6.047809 10.175353 9.569571 3.397049 3.844314 4.925483 1.092232 2.172958 2.132932 3.458547 4.577336 5.190708 6.313798 7.234724 7.046122 8.594393 8.418519 9.103901 10.743620 10.030284 9.723853 0.000000 10.375217 5.276853 8.853508 6.790093 5.372772 9.056511 8.801620 2.765838 3.251147 4.518452 1.094830 2.163115 2.151892 2.778950 4.005775 4.522690 5.866660 6.488091 6.885739 7.877844 8.201449 8.629875 9.814681 9.092986 8.595921 1.766108 0.000000 11.973165 5.967228 10.527440 8.118375 4.943423 10.069348 9.713845 3.870679 3.390103 6.093612 2.173647 1.092174 3.466369 2.136308 5.234792 4.557404 7.443890 8.134487 8.371659 9.521385 9.713187 10.224607 11.163106 10.179471 9.291070 2.546512 2.482723 0.000000 11.086873 5.191947 10.066365 6.915790 4.394383 9.678181 8.944720 3.279612 2.759788 5.311735 2.164767 1.094687 2.790695 2.151918 4.486700 3.896876 6.622719 7.513458 7.344126 8.851179 8.688694 9.361097 10.582172 9.584913 8.939089 2.485673 3.068282 1.767416 0.000000 8.857556 4.158684 8.252090 4.420458 4.873461 8.620504 7.614054 2.103533 2.766869 3.104719 2.174227 2.820426 1.095739 3.366754 2.806029 3.836651 4.408917 5.534630 4.951323 6.816816 6.327566 7.137405 8.975232 8.246463 8.248620 2.454289 3.068731 3.826220 2.656669 0.000000 8.382325 4.375799 7.461173 4.448259 5.550717 8.271724 7.571866 2.072144 3.325066 2.560925 2.170149 3.463050 1.086528 3.873060 2.644609 4.393932 3.901238 4.844533 4.679050 6.165054 6.020517 6.648727 8.496214 7.967511 8.094195 2.520486 2.448308 4.307948 3.810241 1.774801 0.000000 10.472347 4.261119 8.599841 7.474439 3.278330 7.820319 7.780242 2.774906 2.093689 5.014119 2.804961 2.171505 3.358768 1.094900 3.932190 2.897930 6.176597 6.515833 7.340554 7.859169 8.554596 8.776592 9.133535 8.099201 7.006506 3.812247 2.637111 2.455820 3.066955 4.059589 4.117874 0.000000 10.912557 4.336752 9.371507 7.634790 2.545437 8.261891 7.905453 3.337633 2.066637 5.578260 3.461497 2.179347 3.875105 1.087612 4.389509 2.588416 6.697876 7.197662 7.674051 8.486576 8.886653 9.245048 9.633635 8.444888 7.281081 4.311925 3.805080 2.538994 2.458404 4.129763 4.879783 1.776642 0.000000 4.908718 3.132887 2.842027 4.500748 5.526408 3.950688 3.752977 4.025257 4.864792 2.685547 6.194380 6.829619 5.057165 6.043936 2.934875 4.603684 2.140020 1.083010 3.363418 2.145657 3.862963 3.386716 3.898100 3.627621 4.383393 7.018856 6.036269 7.705814 7.296307 5.580538 4.757607 5.889943 6.742536 0.000000 2.841580 5.836242 4.983136 2.567930 8.384750 6.968528 5.246316 6.758345 7.652651 4.558951 8.644415 9.377247 7.126353 9.065365 5.503368 7.449506 3.410800 3.861753 2.134344 3.418741 1.082029 2.164139 5.441151 5.754903 7.657132 9.048757 8.996028 10.443551 9.309162 6.896373 6.719295 9.435149 9.662669 4.944692 0.000000 2.872550 5.903702 2.442535 6.400919 8.117774 3.244856 2.594513 7.957363 8.429950 6.357821 10.355415 10.747706 9.060582 9.779754 6.649784 7.621144 5.111170 4.103389 5.168761 2.970539 4.358021 3.159435 1.087677 2.133207 4.478662 11.167022 10.379866 11.700980 10.977530 9.245015 8.870233 9.787448 10.171478 4.498770 4.917375 0.000000 4.305758 6.357490 2.377740 7.646912 8.322022 2.495621 3.234817 8.349967 8.759996 7.024021 10.700869 11.061209 9.559807 9.970918 7.167957 7.923311 5.933853 4.672434 6.337083 3.744295 5.728002 4.433701 1.089731 2.153553 3.930849 11.590748 10.559699 11.920333 11.440605 9.922916 9.373432 9.791569 10.356450 4.668394 6.440410 1.785944 0.000000 7.698389 4.901537 5.151291 8.602961 5.450782 2.029272 3.733726 6.924815 6.676701 6.913305 9.081012 8.911025 8.392108 7.492823 6.273505 5.598755 6.572359 5.609903 7.544674 5.790177 7.709408 6.903599 4.390489 3.241961 1.087124 10.146256 8.886195 9.547905 9.381814 8.879729 8.636843 7.170396 7.552630 4.985970 8.634327 5.256634 4.384722 0.000000 7.093200 4.483570 5.249765 7.945264 5.155215 2.093436 2.661218 6.909840 6.589599 6.720290 9.222916 8.979599 8.363358 7.602088 6.101880 5.353544 6.254623 5.481396 6.980530 5.544144 7.052806 6.379346 4.080843 2.670529 1.090246 10.249044 9.238056 9.733264 9.250283 8.637737 8.681112 7.536288 7.567542 5.165041 7.849419 4.643729 4.317988 1.790444 0.000000 6.809248 3.132975 4.588082 6.944430 4.081437 2.090902 2.714385 5.322057 5.122572 5.269788 7.602980 7.475556 6.788060 6.126541 4.586342 4.026926 5.003759 4.253522 5.982298 4.681019 6.315842 5.734323 4.055005 2.686381 1.090303 8.641809 7.537825 8.224509 7.860511 7.190632 7.065236 5.969396 6.257453 3.724071 7.248297 4.798541 4.487124 1.789241 1.788757 0.000000 C15H15ClFN3O3S2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 388.7602031999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;4;8;9;10;5;6;7;2;3;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nCl0S0S0F0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.7697,-1.8119,-.4096;1.3109,.9115,-.7288;-3.479,.4312,1.6613;-.0671,-3.3976,-1.2953;3.3451,2.5556,-1.3127;-2.4732,3.3719,.4142;-2.2875,1.9034,-1.2867;3.1768,-.4682,.4585;3.8311,.5803,-.2347;1.1347,-1.5961,.4112;5.3544,-1.3695,1.1865;6.0511,-.2926,.3537;3.9866,-1.7008,.6026;5.1716,.9478,.2624;1.8414,-.564,.143;3.0155,1.489,-.8151;-.2478,-1.5768,.2093;-1.1015,-.6862,.8717;-.8525,-2.517,-.6297;-2.4898,-.7204,.71;-2.218,-2.5839,-.8255;-3.0365,-1.6863,-.1477;-4.0331,1.5973,.3391;-2.8523,2.2928,-.2816;-1.2969,4.0752,-.0615;5.9458,-2.2875,1.2085;5.2362,-1.0247,2.2189;7.0043,-.0071,.8039;6.2556,-.6701,-.6533;4.0806,-2.1714,-.3825;3.4269,-2.3641,1.2563;5.0537,1.4187,1.2438;5.5689,1.6805,-.4363;-.6659,.0447,1.5418;-2.6262,-3.3277,-1.497;-4.5833,1.0545,-.4263;-4.6892,2.307,.8424;-1.1735,4.9173,.6149;-1.4546,4.4227,-1.0828;-.4277,3.4186,-.0166; 0.2871952 0.1106717 0.0878492 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= 664 RedAO= T EigKep= 1.66D-06 NBF= 664 NBsUse= 662 1.00D-06 EigRej= 9.14D-07 NBFU= 662 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= 676 676 676 676 676 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -2327.40185159625 -2327.40185160 1 2.320979268438e+03 -1.098070773314e+04 3.587295880871e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323658491 LenY= 11323183081 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. PT393S 2023-03-10T05:44:35.000 -101.56646 -88.89406 -88.86701 -24.70674 -19.18259 -19.12994 -19.12986 -14.40645 -14.40290 -14.32269 -10.32536 -10.32034 -10.30290 -10.27762 -10.25677 -10.23700 -10.22878 -10.22045 -10.21673 -10.21669 -10.21374 -10.20179 -10.20038 -10.17228 -10.17192 -9.48117 -7.98093 -7.95260 -7.24576 -7.23608 -7.23554 -5.94405 -5.94083 -5.93548 -5.91681 -5.91316 -5.90577 -1.24503 -1.12290 -1.09609 -1.05200 -1.03634 -0.96901 -0.91394 -0.88582 -0.85345 -0.84092 -0.82481 -0.78992 -0.77861 -0.75964 -0.73112 -0.72425 -0.67790 -0.67487 -0.66213 -0.64209 -0.61596 -0.60100 -0.57574 -0.56555 -0.55421 -0.53405 -0.53174 -0.51665 -0.50585 -0.50147 -0.49902 -0.49350 -0.49221 -0.48699 -0.47408 -0.47058 -0.45837 -0.45328 -0.45059 -0.44662 -0.44505 -0.43739 -0.43010 -0.42025 -0.41249 -0.40494 -0.40073 -0.39019 -0.38883 -0.37727 -0.37142 -0.36295 -0.35683 -0.35207 -0.34715 -0.33986 -0.32919 -0.32750 -0.32312 -0.31848 -0.30375 -0.29618 -0.28809 -0.27729 -0.25585 -0.24398 -0.23047 -0.05162 -0.04226 -0.02961 -0.02048 -0.01633 -0.00978 -0.00350 0.00235 0.01353 0.01621 0.02244 0.02304 0.02481 0.03127 0.03525 0.03724 0.04143 0.04320 0.04486 0.05412 0.05862 0.06130 0.06200 0.06273 0.06939 0.07163 0.07567 0.07964 0.08043 0.08400 0.08851 0.08883 0.09047 0.09416 0.09806 0.10078 0.10362 0.10615 0.10988 0.11089 0.11498 0.11734 0.12075 0.12411 0.12929 0.13017 0.13229 0.13445 0.13765 0.14218 0.14284 0.14397 0.15021 0.15390 0.15464 0.15656 0.16093 0.16436 0.16528 0.16826 0.16964 0.17411 0.17618 0.17809 0.18179 0.18506 0.18947 0.19096 0.19430 0.19700 0.19774 0.20069 0.20322 0.20708 0.20806 0.21401 0.21567 0.21771 0.21913 0.22327 0.22423 0.22499 0.23042 0.23364 0.23566 0.23809 0.24174 0.24263 0.24623 0.24806 0.25084 0.25416 0.25439 0.25726 0.26269 0.26624 0.26823 0.26894 0.27421 0.27675 0.28085 0.28334 0.28407 0.28781 0.29225 0.29378 0.29629 0.30024 0.30374 0.30506 0.30618 0.31093 0.31835 0.32300 0.32405 0.33021 0.33329 0.33444 0.33567 0.33841 0.34573 0.35056 0.35178 0.35551 0.35831 0.36069 0.36463 0.36963 0.37218 0.37594 0.37876 0.38654 0.38788 0.39166 0.39762 0.40319 0.40533 0.40748 0.40880 0.41697 0.41970 0.42127 0.43491 0.44097 0.44772 0.45456 0.46226 0.46482 0.47008 0.47611 0.47984 0.48740 0.48992 0.49148 0.50339 0.50982 0.51907 0.52338 0.52659 0.53691 0.54703 0.54829 0.55081 0.55616 0.56604 0.56894 0.57478 0.58557 0.58922 0.59372 0.59548 0.60182 0.60527 0.61205 0.61584 0.62757 0.63212 0.63757 0.64769 0.65167 0.65721 0.66033 0.66428 0.67181 0.67556 0.68036 0.69194 0.69316 0.70116 0.70578 0.70980 0.71731 0.71831 0.72104 0.72633 0.73375 0.73712 0.73968 0.74358 0.75065 0.75123 0.75820 0.75979 0.76281 0.77484 0.78332 0.78748 0.79580 0.79908 0.80430 0.80677 0.81765 0.82696 0.84193 0.84523 0.84825 0.86221 0.87044 0.87503 0.87705 0.88398 0.88954 0.89107 0.90123 0.90506 0.90942 0.91798 0.91983 0.92711 0.93423 0.93747 0.94680 0.95645 0.96274 0.97121 0.97782 0.98339 0.99326 1.00058 1.01101 1.01624 1.02253 1.02950 1.03188 1.04580 1.05692 1.06319 1.06593 1.07617 1.08227 1.10211 1.11034 1.11443 1.11977 1.13031 1.13605 1.15212 1.15793 1.16441 1.17084 1.17349 1.19102 1.20064 1.20537 1.21666 1.21781 1.22829 1.23796 1.24412 1.25299 1.26312 1.27296 1.28230 1.29149 1.29787 1.30851 1.31890 1.32321 1.35075 1.35898 1.36384 1.37797 1.39278 1.40893 1.41615 1.42647 1.43789 1.44838 1.45879 1.47237 1.48932 1.49281 1.50166 1.51050 1.51482 1.52334 1.54367 1.54886 1.55688 1.56227 1.56657 1.57146 1.57427 1.58059 1.58551 1.58935 1.60406 1.61259 1.62194 1.62944 1.63590 1.63920 1.64416 1.65163 1.66057 1.66532 1.67206 1.67378 1.68590 1.69531 1.70103 1.71188 1.71604 1.72028 1.73585 1.74401 1.74595 1.75172 1.75645 1.76997 1.77348 1.78176 1.78799 1.79758 1.79845 1.80546 1.81319 1.81900 1.82481 1.83878 1.85284 1.86285 1.87565 1.88575 1.88923 1.90172 1.90498 1.91096 1.91700 1.92970 1.94739 1.95627 1.97264 1.97679 1.98896 2.00271 2.01014 2.01945 2.02565 2.03362 2.05643 2.06565 2.07838 2.08263 2.10237 2.11436 2.12314 2.12929 2.14640 2.15084 2.16628 2.17926 2.19062 2.19515 2.19916 2.20428 2.22884 2.23921 2.26603 2.27266 2.28443 2.29107 2.29925 2.30944 2.32268 2.33397 2.37119 2.39477 2.41219 2.42149 2.44208 2.44814 2.46661 2.48209 2.49608 2.50958 2.51562 2.52150 2.52763 2.53581 2.54347 2.55324 2.56844 2.57364 2.57498 2.61448 2.61689 2.63945 2.64169 2.65478 2.66449 2.67288 2.67829 2.68667 2.69251 2.70714 2.72076 2.73437 2.74327 2.76172 2.77187 2.78903 2.79922 2.80208 2.81227 2.81667 2.82263 2.82653 2.83228 2.83892 2.85156 2.85897 2.86225 2.86959 2.87602 2.89831 2.91169 2.92342 2.92864 2.94907 2.96550 2.97280 2.99542 3.00933 3.02532 3.03786 3.04905 3.05968 3.08071 3.09493 3.10596 3.12989 3.14910 3.15934 3.17619 3.18229 3.21872 3.22624 3.23116 3.24408 3.25876 3.27311 3.32534 3.35465 3.36145 3.38924 3.41514 3.46392 3.49673 3.53410 3.56687 3.58038 3.59307 3.61300 3.63105 3.68181 3.73514 3.75804 3.77794 3.79381 3.80383 3.81230 3.82178 3.83668 3.83712 3.86578 3.87048 3.91588 3.96347 3.96774 3.99179 4.03039 4.03827 4.04714 4.10201 4.11425 4.14471 4.15343 4.15890 4.16772 4.30197 4.33505 4.42529 4.76436 4.82126 4.86785 4.90455 5.02583 5.04649 5.06863 5.11345 5.18878 5.20872 5.30113 5.35072 5.60190 5.75535 5.86413 6.33842 6.46776 6.74627 7.98324 8.00175 9.78740 17.31935 17.40554 17.46661 17.48173 17.53693 17.53957 23.48027 23.81068 23.81852 23.84178 23.85987 23.86171 23.88041 23.90176 23.91548 23.92154 23.93799 23.94851 23.99478 24.06221 24.13791 25.89412 26.21195 26.66747 35.48231 35.51590 35.70694 49.89307 49.98402 49.98822 66.79986 189.15917 189.18512 215.78219 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 Cl S S F O O O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.449792 0.407136 -0.101818 -0.182300 -0.430685 -0.051935 -0.305244 0.370674 0.248262 -0.031106 -0.382071 -0.347525 -0.167877 -0.234234 -0.630249 -0.144541 -0.529133 -0.437834 -0.143699 0.861880 -0.407218 0.108996 -0.786668 0.023725 -0.219543 0.189118 0.176446 0.185820 0.176159 0.195770 0.214830 0.205425 0.209386 0.215484 0.199000 0.267345 0.272339 0.182243 0.187342 0.186514 -0.00000 6.0088 -0.1588 3.9560 7.1959 -126.4923 -167.2503 -175.5046 -19.0232 14.6626 8.5586 29.9234 -10.8346 -19.0889 -19.0232 14.6626 8.5586 230.2702 44.8935 -5.7812 -49.7627 -23.3333 37.3504 11.8969 -15.7073 14.5174 8.7275 -9376.6538 -3541.1318 -914.7681 -433.8280 314.1468 -182.7007 61.0453 46.7760 45.1727 -2438.6537 -2032.4825 -797.3491 110.0634 121.0555 -16.8063 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-VELLON APULGAR 2023-03-10T00:00:00.000 0 Wavefunction fluthiacet-methyl CONF11 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2327.4018516 RMSD=3.957e-09 Dipole=2.3300746,-0.5111059,1.5246426 Quadrupole=17.6949826,-4.3139709,-13.3810117,-18.6422704,10.3335325,5.5026738 PG=C01 [X(C15H15Cl1F1N3O3S2)] 0 -4.9100537667 -1.1314778239 -0.6714981059 0 1.4927946992 0.7304926793 -0.8418124367 0 -3.3199635541 0.7445983819 1.5506449063 0 -0.4753978269 -3.2874778123 -1.7193096683 0 3.7381638635 2.1134496755 -1.31903017 0 -1.9101248969 3.6019396226 0.5198873176 0 -1.9302672138 2.2558724592 -1.2887954379 0 3.1452581876 -0.9830962664 0.2199851417 0 3.941048603 0.0131926596 -0.3981242121 0 0.9651889768 -1.8072081599 0.1070680324 0 5.1740901466 -2.2331295994 0.8570239406 0 6.01594331 -1.2040048654 0.1014055633 0 3.7740563812 -2.3243325026 0.2628481054 0 5.3192238315 0.1505026149 0.1125088184 0 1.8100034373 -0.86674164 -0.0891131733 0 3.2616543616 1.0686907817 -0.9003433929 0 -0.4006897677 -1.5793513021 -0.0797271699 0 -1.121761047 -0.6311021843 0.656244586 0 -1.1302500386 -2.3589832165 -0.9816096605 0 -2.5009981286 -0.4582530829 0.5056904895 0 -2.4913927882 -2.2190284638 -1.1688627407 0 -3.1766798138 -1.2699061866 -0.4173450175 0 -3.7034794397 2.0740566939 0.3256893915 0 -2.4360721346 2.6427797849 -0.251866018 0 -0.6462397237 4.1679522541 0.0876092822 0 5.6307903657 -3.2238744302 0.8039233437 0 5.1041651286 -1.9548348803 1.9135818671 0 6.9992414442 -1.0898741909 0.5628632565 0 6.1666160503 -1.5285707762 -0.9331448696 0 3.8022185117 -2.72693844 -0.7558565941 0 3.1260246325 -2.9506327039 0.869763414 0 5.2674292148 0.5571738879 1.1277636384 0 5.816202235 0.8715227853 -0.5325043679 0 -0.5887723972 -0.02158136 1.3754927693 0 -2.999103604 -2.8450140025 -1.8907760533 0 -4.3234341868 1.6735378713 -0.4732368032 0 -4.2541089288 2.8281686186 0.8875043513 0 -0.4067727559 4.9305064798 0.824497765 0 -0.7524907984 4.6108738451 -0.902929518 0 0.1222292905 3.394620103 0.0744356811 Gaussian 16 10-Mar-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 114 C1[X(C15H15ClFN3O3S2)] 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 0 0 0 0 0 388.7602031999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;4;8;9;10;5;6;7;2;3;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nCl0S0S0F0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.9101,-1.1315,-.6715;1.4928,.7305,-.8418;-3.32,.7446,1.5506;-.4754,-3.2875,-1.7193;3.7382,2.1134,-1.319;-1.9101,3.6019,.5199;-1.9303,2.2559,-1.2888;3.1453,-.9831,.22;3.941,.0132,-.3981;.9652,-1.8072,.1071;5.1741,-2.2331,.857;6.0159,-1.204,.1014;3.7741,-2.3243,.2628;5.3192,.1505,.1125;1.81,-.8667,-.0891;3.2617,1.0687,-.9003;-.4007,-1.5794,-.0797;-1.1218,-.6311,.6562;-1.1302,-2.359,-.9816;-2.501,-.4583,.5057;-2.4914,-2.219,-1.1689;-3.1767,-1.2699,-.4173;-3.7035,2.0741,.3257;-2.4361,2.6428,-.2519;-.6462,4.168,.0876;5.6308,-3.2239,.8039;5.1042,-1.9548,1.9136;6.9992,-1.0899,.5629;6.1666,-1.5286,-.9331;3.8022,-2.7269,-.7559;3.126,-2.9506,.8698;5.2674,.5572,1.1278;5.8162,.8715,-.5325;-.5888,-.0216,1.3755;-2.9991,-2.845,-1.8908;-4.3234,1.6735,-.4732;-4.2541,2.8282,.8875;-.4068,4.9305,.8245;-.7525,4.6109,-.9029;.1222,3.3946,.0744; oldchk=/home/apulgar/almacen/pesticidas/14_herbicides/fluthiacet-methyl/gaussia #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 fluthiacet-methyl CONF11 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 36 37 38 39 40 35 32 32 19 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 31.9720718 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 1 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 13.6000000 13.6000000 6.7500000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 689 A 664 A 664 1065 689 104 104 2745.0670138791 40 40 40 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 -0.0481848068 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.670263 0.000000 3.314509 5.374634 0.000000 5.041073 4.559372 5.919611 0.000000 9.259618 2.679923 7.741185 6.861803 0.000000 5.729242 4.656103 3.348807 7.384884 6.123756 0.000000 4.553496 3.774113 3.503944 5.747236 5.670301 2.254692 0.000000 8.105850 2.606614 6.823099 4.709585 3.508376 6.831500 6.207117 0.000000 8.928999 2.589464 7.553473 5.669652 2.302240 6.925177 6.347855 1.417016 0.000000 5.965002 2.760193 5.192125 2.757199 5.009461 6.139766 5.180804 2.333369 3.524886 0.000000 10.258654 5.022055 9.027565 6.298084 5.068515 9.184106 8.673383 2.466690 2.853376 4.296358 0.000000 10.953541 5.009073 9.646580 7.056442 4.267484 9.278728 8.777566 2.881613 2.456886 5.086650 1.529305 0.000000 8.815309 3.969432 7.835935 4.786905 4.711426 8.215637 7.478314 1.481938 2.434912 2.860318 1.523633 2.511425 0.000000 10.339065 3.986060 8.778197 6.982328 2.898658 8.021338 7.677979 2.454124 1.476132 4.773917 2.501413 1.523231 2.921464 0.000000 6.750439 1.793972 5.621546 3.706827 3.756599 5.846311 5.017926 1.375495 2.326183 1.279326 3.752235 4.223739 2.471022 3.659244 0.000000 8.465809 1.801851 7.030652 5.797626 1.222244 5.931417 5.340070 2.340623 1.351990 3.815682 4.200925 3.708740 3.623283 2.470330 2.551722 0.000000 4.570027 3.082440 4.071979 2.368862 5.683552 5.429890 4.302371 3.608198 4.635544 1.397296 5.690615 6.430154 4.254511 5.978859 2.322728 4.593289 0.000000 4.045298 3.306663 2.743100 3.621792 5.920570 4.307987 3.573722 4.303682 5.211415 2.457678 6.499580 7.182123 5.195269 6.510978 3.034193 4.952433 1.400277 0.000000 3.986208 4.055215 4.565017 1.354672 6.619514 6.196394 4.693749 4.649394 5.629009 2.424982 6.568190 7.319493 5.059852 7.006449 3.415908 5.571748 1.397668 2.380801 0.000000 2.764517 4.379413 1.791504 4.130157 6.990737 4.102986 3.303391 5.677790 6.522201 3.740726 7.885468 8.559082 6.551148 7.853728 4.370971 6.125084 2.451708 1.398155 2.775570 0.000000 2.698158 4.967936 4.106743 2.347086 7.589486 6.088795 4.511539 5.935340 6.852237 3.707500 7.928685 8.661329 6.427810 8.262102 4.636437 6.631648 2.442630 2.780003 1.381072 2.429928 0.000000 1.757368 5.097623 2.819884 3.614226 7.750819 5.120298 3.839803 6.360452 7.232480 4.209368 8.502186 9.207484 7.063088 8.630103 5.013710 6.866911 2.813514 2.404861 2.385866 1.402612 1.391126 0.000000 3.567304 5.492676 1.847988 6.583964 7.621333 2.363950 2.404974 7.500838 7.950464 6.075235 9.881569 10.259784 8.675443 9.227929 6.262495 7.143319 4.941677 3.753987 5.289838 2.809084 4.704617 3.465791 0.000000 4.532295 4.409181 2.762861 6.416042 6.288101 1.338735 1.216864 6.672396 6.899550 5.612469 9.105971 9.292961 7.968866 8.154068 5.511115 5.946626 4.690288 3.642854 5.220664 3.192885 4.947840 3.985598 1.504439 0.000000 6.843998 4.153965 4.583517 7.673173 5.042084 1.450738 2.683145 6.397365 6.208154 6.188669 8.685740 8.558201 7.856175 7.192168 5.604686 5.084595 5.754980 4.855964 6.631620 5.001669 6.765858 6.019004 3.713192 2.375899 0.000000 10.847322 5.955541 9.819489 6.607290 6.047809 10.175353 9.569571 3.397049 3.844314 4.925483 1.092232 2.172958 2.132932 3.458547 4.577336 5.190708 6.313798 7.234724 7.046122 8.594393 8.418519 9.103901 10.743620 10.030284 9.723853 0.000000 10.375217 5.276853 8.853508 6.790093 5.372772 9.056511 8.801620 2.765838 3.251147 4.518452 1.094830 2.163115 2.151892 2.778950 4.005775 4.522690 5.866660 6.488091 6.885739 7.877844 8.201449 8.629875 9.814681 9.092986 8.595921 1.766108 0.000000 11.973165 5.967228 10.527440 8.118375 4.943423 10.069348 9.713845 3.870679 3.390103 6.093612 2.173647 1.092174 3.466369 2.136308 5.234792 4.557404 7.443890 8.134487 8.371659 9.521385 9.713187 10.224607 11.163106 10.179471 9.291070 2.546512 2.482723 0.000000 11.086873 5.191947 10.066365 6.915790 4.394383 9.678181 8.944720 3.279612 2.759788 5.311735 2.164767 1.094687 2.790695 2.151918 4.486700 3.896876 6.622719 7.513458 7.344126 8.851179 8.688694 9.361097 10.582172 9.584913 8.939089 2.485673 3.068282 1.767416 0.000000 8.857556 4.158684 8.252090 4.420458 4.873461 8.620504 7.614054 2.103533 2.766869 3.104719 2.174227 2.820426 1.095739 3.366754 2.806029 3.836651 4.408917 5.534630 4.951323 6.816816 6.327566 7.137405 8.975232 8.246463 8.248620 2.454289 3.068731 3.826220 2.656669 0.000000 8.382325 4.375799 7.461173 4.448259 5.550717 8.271724 7.571866 2.072144 3.325066 2.560925 2.170149 3.463050 1.086528 3.873060 2.644609 4.393932 3.901238 4.844533 4.679050 6.165054 6.020517 6.648727 8.496214 7.967511 8.094195 2.520486 2.448308 4.307948 3.810241 1.774801 0.000000 10.472347 4.261119 8.599841 7.474439 3.278330 7.820319 7.780242 2.774906 2.093689 5.014119 2.804961 2.171505 3.358768 1.094900 3.932190 2.897930 6.176597 6.515833 7.340554 7.859169 8.554596 8.776592 9.133535 8.099201 7.006506 3.812247 2.637111 2.455820 3.066955 4.059589 4.117874 0.000000 10.912557 4.336752 9.371507 7.634790 2.545437 8.261891 7.905453 3.337633 2.066637 5.578260 3.461497 2.179347 3.875105 1.087612 4.389509 2.588416 6.697876 7.197662 7.674051 8.486576 8.886653 9.245048 9.633635 8.444888 7.281081 4.311925 3.805080 2.538994 2.458404 4.129763 4.879783 1.776642 0.000000 4.908718 3.132887 2.842027 4.500748 5.526408 3.950688 3.752977 4.025257 4.864792 2.685547 6.194380 6.829619 5.057165 6.043936 2.934875 4.603684 2.140020 1.083010 3.363418 2.145657 3.862963 3.386716 3.898100 3.627621 4.383393 7.018856 6.036269 7.705814 7.296307 5.580538 4.757607 5.889943 6.742536 0.000000 2.841580 5.836242 4.983136 2.567930 8.384750 6.968528 5.246316 6.758345 7.652651 4.558951 8.644415 9.377247 7.126353 9.065365 5.503368 7.449506 3.410800 3.861753 2.134344 3.418741 1.082029 2.164139 5.441151 5.754903 7.657132 9.048757 8.996028 10.443551 9.309162 6.896373 6.719295 9.435149 9.662669 4.944692 0.000000 2.872550 5.903702 2.442535 6.400919 8.117774 3.244856 2.594513 7.957363 8.429950 6.357821 10.355415 10.747706 9.060582 9.779754 6.649784 7.621144 5.111170 4.103389 5.168761 2.970539 4.358021 3.159435 1.087677 2.133207 4.478662 11.167022 10.379866 11.700980 10.977530 9.245015 8.870233 9.787448 10.171478 4.498770 4.917375 0.000000 4.305758 6.357490 2.377740 7.646912 8.322022 2.495621 3.234817 8.349967 8.759996 7.024021 10.700869 11.061209 9.559807 9.970918 7.167957 7.923311 5.933853 4.672434 6.337083 3.744295 5.728002 4.433701 1.089731 2.153553 3.930849 11.590748 10.559699 11.920333 11.440605 9.922916 9.373432 9.791569 10.356450 4.668394 6.440410 1.785944 0.000000 7.698389 4.901537 5.151291 8.602961 5.450782 2.029272 3.733726 6.924815 6.676701 6.913305 9.081012 8.911025 8.392108 7.492823 6.273505 5.598755 6.572359 5.609903 7.544674 5.790177 7.709408 6.903599 4.390489 3.241961 1.087124 10.146256 8.886195 9.547905 9.381814 8.879729 8.636843 7.170396 7.552630 4.985970 8.634327 5.256634 4.384722 0.000000 7.093200 4.483570 5.249765 7.945264 5.155215 2.093436 2.661218 6.909840 6.589599 6.720290 9.222916 8.979599 8.363358 7.602088 6.101880 5.353544 6.254623 5.481396 6.980530 5.544144 7.052806 6.379346 4.080843 2.670529 1.090246 10.249044 9.238056 9.733264 9.250283 8.637737 8.681112 7.536288 7.567542 5.165041 7.849419 4.643729 4.317988 1.790444 0.000000 6.809248 3.132975 4.588082 6.944430 4.081437 2.090902 2.714385 5.322057 5.122572 5.269788 7.602980 7.475556 6.788060 6.126541 4.586342 4.026926 5.003759 4.253522 5.982298 4.681019 6.315842 5.734323 4.055005 2.686381 1.090303 8.641809 7.537825 8.224509 7.860511 7.190632 7.065236 5.969396 6.257453 3.724071 7.248297 4.798541 4.487124 1.789241 1.788757 0.000000 C15H15ClFN3O3S2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 388.7602031999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;4;8;9;10;5;6;7;2;3;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nCl0S0S0F0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.7697,-1.8119,-.4096;1.3109,.9115,-.7288;-3.479,.4312,1.6613;-.0671,-3.3976,-1.2953;3.3451,2.5556,-1.3127;-2.4732,3.3719,.4142;-2.2875,1.9034,-1.2867;3.1768,-.4682,.4585;3.8311,.5803,-.2347;1.1347,-1.5961,.4112;5.3544,-1.3695,1.1865;6.0511,-.2926,.3537;3.9866,-1.7008,.6026;5.1716,.9478,.2624;1.8414,-.564,.143;3.0155,1.489,-.8151;-.2478,-1.5768,.2093;-1.1015,-.6862,.8717;-.8525,-2.517,-.6297;-2.4898,-.7204,.71;-2.218,-2.5839,-.8255;-3.0365,-1.6863,-.1477;-4.0331,1.5973,.3391;-2.8523,2.2928,-.2816;-1.2969,4.0752,-.0615;5.9458,-2.2875,1.2085;5.2362,-1.0247,2.2189;7.0043,-.0071,.8039;6.2556,-.6701,-.6533;4.0806,-2.1714,-.3825;3.4269,-2.3641,1.2563;5.0537,1.4187,1.2438;5.5689,1.6805,-.4363;-.6659,.0447,1.5418;-2.6262,-3.3277,-1.497;-4.5833,1.0545,-.4263;-4.6892,2.307,.8424;-1.1735,4.9173,.6149;-1.4546,4.4227,-1.0828;-.4277,3.4186,-.0166; 0.2871952 0.1106717 0.0878492 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= 664 RedAO= T EigKep= 1.66D-06 NBF= 664 NBsUse= 662 1.00D-06 EigRej= 9.14D-07 NBFU= 662 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= 676 676 676 676 676 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -2327.40185159625 -2327.40185160 1 2.320979268438e+03 -1.098070773314e+04 3.587295880871e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323658491 LenY= 11323183081 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 4.2510 291.66 0.1636 0.000 103 105 -0.18829 104 105 0.64947 104 107 0.11696 -2327.24563189 2 Singlet-A 4.3672 283.90 0.0489 0.000 101 105 -0.10514 102 105 0.24002 103 105 0.58662 103 106 -0.14676 103 107 -0.11830 104 105 0.17150 3 Singlet-A 4.3978 281.92 0.1709 0.000 102 105 0.10738 104 106 0.67126 4 Singlet-A 4.6749 265.21 0.0210 0.000 102 105 0.31787 103 106 0.32112 103 107 -0.11754 104 107 0.34189 104 108 0.33713 104 109 -0.15828 5 Singlet-A 4.7132 263.06 0.0347 0.000 103 105 0.10425 103 106 0.56168 104 105 0.15135 104 106 -0.11307 104 107 -0.21861 104 108 -0.25134 6 Singlet-A 4.8310 256.64 0.0820 0.000 102 105 -0.37719 103 105 0.24125 103 107 0.20488 104 107 0.43925 7 Singlet-A 4.9540 250.27 0.0104 0.000 102 105 -0.30147 102 106 0.19256 103 105 0.16133 104 107 -0.27682 104 108 0.44599 104 109 -0.18032 8 Singlet-A 5.0398 246.01 0.0561 0.000 102 105 0.22224 102 107 0.18762 103 107 0.59327 9 Singlet-A 5.0872 243.72 0.0297 0.000 101 105 -0.17971 101 106 -0.11517 102 106 0.41892 104 109 0.48395 10 Singlet-A 5.1295 241.71 0.0282 0.000 101 105 -0.11833 102 106 0.44462 104 108 -0.25463 104 109 -0.41287 104 110 0.10918 PT19173.300S 2023-03-10T06:24:37.000 -101.56646 -88.89406 -88.86701 -24.70674 -19.18259 -19.12994 -19.12986 -14.40645 -14.40290 -14.32269 -10.32536 -10.32034 -10.30290 -10.27762 -10.25677 -10.23700 -10.22878 -10.22045 -10.21673 -10.21669 -10.21374 -10.20179 -10.20038 -10.17228 -10.17192 -9.48117 -7.98093 -7.95260 -7.24576 -7.23608 -7.23554 -5.94405 -5.94083 -5.93548 -5.91681 -5.91316 -5.90577 -1.24503 -1.12290 -1.09609 -1.05200 -1.03634 -0.96901 -0.91394 -0.88582 -0.85345 -0.84092 -0.82481 -0.78992 -0.77861 -0.75964 -0.73112 -0.72425 -0.67790 -0.67487 -0.66213 -0.64209 -0.61596 -0.60100 -0.57574 -0.56555 -0.55421 -0.53405 -0.53174 -0.51665 -0.50585 -0.50147 -0.49902 -0.49350 -0.49221 -0.48699 -0.47408 -0.47058 -0.45837 -0.45328 -0.45059 -0.44662 -0.44505 -0.43739 -0.43010 -0.42025 -0.41249 -0.40494 -0.40073 -0.39019 -0.38883 -0.37727 -0.37142 -0.36295 -0.35683 -0.35207 -0.34715 -0.33986 -0.32919 -0.32750 -0.32312 -0.31848 -0.30375 -0.29618 -0.28809 -0.27729 -0.25585 -0.24398 -0.23047 -0.05162 -0.04226 -0.02961 -0.02048 -0.01633 -0.00978 -0.00350 0.00235 0.01353 0.01621 0.02244 0.02304 0.02481 0.03127 0.03525 0.03724 0.04143 0.04320 0.04486 0.05412 0.05862 0.06130 0.06200 0.06273 0.06939 0.07163 0.07567 0.07964 0.08043 0.08400 0.08851 0.08883 0.09047 0.09416 0.09806 0.10078 0.10362 0.10615 0.10988 0.11089 0.11498 0.11734 0.12075 0.12411 0.12929 0.13017 0.13229 0.13445 0.13765 0.14218 0.14284 0.14397 0.15021 0.15390 0.15464 0.15656 0.16093 0.16436 0.16528 0.16826 0.16964 0.17411 0.17618 0.17809 0.18179 0.18506 0.18947 0.19096 0.19430 0.19700 0.19774 0.20069 0.20322 0.20708 0.20806 0.21401 0.21567 0.21771 0.21913 0.22327 0.22423 0.22499 0.23042 0.23364 0.23566 0.23809 0.24174 0.24263 0.24623 0.24806 0.25084 0.25416 0.25439 0.25726 0.26269 0.26624 0.26823 0.26894 0.27421 0.27675 0.28085 0.28334 0.28407 0.28781 0.29225 0.29378 0.29629 0.30024 0.30374 0.30506 0.30618 0.31093 0.31835 0.32300 0.32405 0.33021 0.33329 0.33444 0.33567 0.33841 0.34573 0.35056 0.35178 0.35551 0.35831 0.36069 0.36463 0.36963 0.37218 0.37594 0.37876 0.38654 0.38788 0.39166 0.39762 0.40319 0.40533 0.40748 0.40880 0.41697 0.41970 0.42127 0.43491 0.44097 0.44772 0.45456 0.46226 0.46482 0.47008 0.47611 0.47984 0.48740 0.48992 0.49148 0.50339 0.50982 0.51907 0.52338 0.52659 0.53691 0.54703 0.54829 0.55081 0.55616 0.56604 0.56894 0.57478 0.58557 0.58922 0.59372 0.59548 0.60182 0.60527 0.61205 0.61584 0.62757 0.63212 0.63757 0.64769 0.65167 0.65721 0.66033 0.66428 0.67181 0.67556 0.68036 0.69194 0.69316 0.70116 0.70578 0.70980 0.71731 0.71831 0.72104 0.72633 0.73375 0.73712 0.73968 0.74358 0.75065 0.75123 0.75820 0.75979 0.76281 0.77484 0.78332 0.78748 0.79580 0.79908 0.80430 0.80677 0.81765 0.82696 0.84193 0.84523 0.84825 0.86221 0.87044 0.87503 0.87705 0.88398 0.88954 0.89107 0.90123 0.90506 0.90942 0.91798 0.91983 0.92711 0.93423 0.93747 0.94680 0.95645 0.96274 0.97121 0.97782 0.98339 0.99326 1.00058 1.01101 1.01624 1.02253 1.02950 1.03188 1.04580 1.05692 1.06319 1.06593 1.07617 1.08227 1.10211 1.11034 1.11443 1.11977 1.13031 1.13605 1.15212 1.15793 1.16441 1.17084 1.17349 1.19102 1.20064 1.20537 1.21666 1.21781 1.22829 1.23796 1.24412 1.25299 1.26312 1.27296 1.28230 1.29149 1.29787 1.30851 1.31890 1.32321 1.35075 1.35898 1.36384 1.37797 1.39278 1.40893 1.41615 1.42647 1.43789 1.44838 1.45879 1.47237 1.48932 1.49281 1.50166 1.51050 1.51482 1.52334 1.54367 1.54886 1.55688 1.56227 1.56657 1.57146 1.57427 1.58059 1.58551 1.58935 1.60406 1.61259 1.62194 1.62944 1.63590 1.63920 1.64416 1.65163 1.66057 1.66532 1.67206 1.67378 1.68590 1.69531 1.70103 1.71188 1.71604 1.72028 1.73585 1.74401 1.74595 1.75172 1.75645 1.76997 1.77348 1.78176 1.78799 1.79758 1.79845 1.80546 1.81319 1.81900 1.82481 1.83878 1.85284 1.86285 1.87565 1.88575 1.88923 1.90172 1.90498 1.91096 1.91700 1.92970 1.94739 1.95627 1.97264 1.97679 1.98896 2.00271 2.01014 2.01945 2.02565 2.03362 2.05643 2.06565 2.07838 2.08263 2.10237 2.11436 2.12314 2.12929 2.14640 2.15084 2.16628 2.17926 2.19062 2.19515 2.19916 2.20428 2.22884 2.23921 2.26603 2.27266 2.28443 2.29107 2.29925 2.30944 2.32268 2.33397 2.37119 2.39477 2.41219 2.42149 2.44208 2.44814 2.46661 2.48209 2.49608 2.50958 2.51562 2.52150 2.52763 2.53581 2.54347 2.55324 2.56844 2.57364 2.57498 2.61448 2.61689 2.63945 2.64169 2.65478 2.66449 2.67288 2.67829 2.68667 2.69251 2.70714 2.72076 2.73437 2.74327 2.76172 2.77187 2.78903 2.79922 2.80208 2.81227 2.81667 2.82263 2.82653 2.83228 2.83892 2.85156 2.85897 2.86225 2.86959 2.87602 2.89831 2.91169 2.92342 2.92864 2.94907 2.96550 2.97280 2.99542 3.00933 3.02532 3.03786 3.04905 3.05968 3.08071 3.09493 3.10596 3.12989 3.14910 3.15934 3.17619 3.18229 3.21872 3.22624 3.23116 3.24408 3.25876 3.27311 3.32534 3.35465 3.36145 3.38924 3.41514 3.46392 3.49673 3.53410 3.56687 3.58038 3.59307 3.61300 3.63105 3.68181 3.73514 3.75804 3.77794 3.79381 3.80383 3.81230 3.82178 3.83668 3.83712 3.86578 3.87048 3.91588 3.96347 3.96774 3.99179 4.03039 4.03827 4.04714 4.10201 4.11425 4.14471 4.15343 4.15890 4.16772 4.30197 4.33505 4.42529 4.76436 4.82126 4.86785 4.90455 5.02583 5.04649 5.06863 5.11345 5.18878 5.20872 5.30113 5.35072 5.60190 5.75535 5.86413 6.33842 6.46776 6.74627 7.98324 8.00175 9.78740 17.31935 17.40554 17.46661 17.48173 17.53693 17.53957 23.48027 23.81068 23.81852 23.84178 23.85987 23.86171 23.88041 23.90176 23.91548 23.92154 23.93799 23.94851 23.99478 24.06221 24.13791 25.89412 26.21195 26.66747 35.48231 35.51590 35.70694 49.89307 49.98402 49.98822 66.79986 189.15917 189.18512 215.78219 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 Cl S S F O O O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.449792 0.407136 -0.101818 -0.182300 -0.430685 -0.051935 -0.305244 0.370674 0.248262 -0.031106 -0.382071 -0.347525 -0.167877 -0.234234 -0.630249 -0.144541 -0.529133 -0.437834 -0.143699 0.861880 -0.407218 0.108996 -0.786668 0.023725 -0.219543 0.189118 0.176446 0.185820 0.176159 0.195770 0.214830 0.205425 0.209386 0.215484 0.199000 0.267345 0.272339 0.182243 0.187342 0.186514 -0.00000 6.0088 -0.1588 3.9560 7.1959 -126.4923 -167.2503 -175.5046 -19.0232 14.6626 8.5586 29.9234 -10.8346 -19.0889 -19.0232 14.6626 8.5586 230.2702 44.8935 -5.7812 -49.7627 -23.3333 37.3504 11.8969 -15.7073 14.5174 8.7275 -9376.6538 -3541.1318 -914.7681 -433.8280 314.1468 -182.7007 61.0453 46.7760 45.1727 -2438.6537 -2032.4825 -797.3491 110.0634 121.0555 -16.8063 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-VELLON APULGAR 2023-03-10T00:00:00.000 0 Electronic spectrum fluthiacet-methyl CONF11 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2327.4018516 RMSD=5.105e-09 PG=C01 [X(C15H15Cl1F1N3O3S2)] 0 -4.9100537667 -1.1314778239 -0.6714981059 0 1.4927946992 0.7304926793 -0.8418124367 0 -3.3199635541 0.7445983819 1.5506449063 0 -0.4753978269 -3.2874778123 -1.7193096683 0 3.7381638635 2.1134496755 -1.31903017 0 -1.9101248969 3.6019396226 0.5198873176 0 -1.9302672138 2.2558724592 -1.2887954379 0 3.1452581876 -0.9830962664 0.2199851417 0 3.941048603 0.0131926596 -0.3981242121 0 0.9651889768 -1.8072081599 0.1070680324 0 5.1740901466 -2.2331295994 0.8570239406 0 6.01594331 -1.2040048654 0.1014055633 0 3.7740563812 -2.3243325026 0.2628481054 0 5.3192238315 0.1505026149 0.1125088184 0 1.8100034373 -0.86674164 -0.0891131733 0 3.2616543616 1.0686907817 -0.9003433929 0 -0.4006897677 -1.5793513021 -0.0797271699 0 -1.121761047 -0.6311021843 0.656244586 0 -1.1302500386 -2.3589832165 -0.9816096605 0 -2.5009981286 -0.4582530829 0.5056904895 0 -2.4913927882 -2.2190284638 -1.1688627407 0 -3.1766798138 -1.2699061866 -0.4173450175 0 -3.7034794397 2.0740566939 0.3256893915 0 -2.4360721346 2.6427797849 -0.251866018 0 -0.6462397237 4.1679522541 0.0876092822 0 5.6307903657 -3.2238744302 0.8039233437 0 5.1041651286 -1.9548348803 1.9135818671 0 6.9992414442 -1.0898741909 0.5628632565 0 6.1666160503 -1.5285707762 -0.9331448696 0 3.8022185117 -2.72693844 -0.7558565941 0 3.1260246325 -2.9506327039 0.869763414 0 5.2674292148 0.5571738879 1.1277636384 0 5.816202235 0.8715227853 -0.5325043679 0 -0.5887723972 -0.02158136 1.3754927693 0 -2.999103604 -2.8450140025 -1.8907760533 0 -4.3234341868 1.6735378713 -0.4732368032 0 -4.2541089288 2.8281686186 0.8875043513 0 -0.4067727559 4.9305064798 0.824497765 0 -0.7524907984 4.6108738451 -0.902929518 0 0.1222292905 3.394620103 0.0744356811 Gaussian 16 10-Mar-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 114 C1[X(C15H15ClFN3O3S2)] 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 0 0 0 0 0 388.7602031999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;4;8;9;10;5;6;7;2;3;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nCl0S0S0F0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.9101,-1.1315,-.6715;1.4928,.7305,-.8418;-3.32,.7446,1.5506;-.4754,-3.2875,-1.7193;3.7382,2.1134,-1.319;-1.9101,3.6019,.5199;-1.9303,2.2559,-1.2888;3.1453,-.9831,.22;3.941,.0132,-.3981;.9652,-1.8072,.1071;5.1741,-2.2331,.857;6.0159,-1.204,.1014;3.7741,-2.3243,.2628;5.3192,.1505,.1125;1.81,-.8667,-.0891;3.2617,1.0687,-.9003;-.4007,-1.5794,-.0797;-1.1218,-.6311,.6562;-1.1302,-2.359,-.9816;-2.501,-.4583,.5057;-2.4914,-2.219,-1.1689;-3.1767,-1.2699,-.4173;-3.7035,2.0741,.3257;-2.4361,2.6428,-.2519;-.6462,4.168,.0876;5.6308,-3.2239,.8039;5.1042,-1.9548,1.9136;6.9992,-1.0899,.5629;6.1666,-1.5286,-.9331;3.8022,-2.7269,-.7559;3.126,-2.9506,.8698;5.2674,.5572,1.1278;5.8162,.8715,-.5325;-.5888,-.0216,1.3755;-2.9991,-2.845,-1.8908;-4.3234,1.6735,-.4732;-4.2541,2.8282,.8875;-.4068,4.9305,.8245;-.7525,4.6109,-.9029;.1222,3.3946,.0744; oldchk=/home/apulgar/almacen/pesticidas/14_herbicides/fluthiacet-methyl/gaussia #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 fluthiacet-methyl CONF11 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 36 37 38 39 40 35 32 32 19 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 31.9720718 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 1 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 13.6000000 13.6000000 6.7500000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1284 A 1134 A 1134 1660 1284 104 104 2745.0670138791 40 40 40 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 -0.0481848068 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.670263 0.000000 3.314509 5.374634 0.000000 5.041073 4.559372 5.919611 0.000000 9.259618 2.679923 7.741185 6.861803 0.000000 5.729242 4.656103 3.348807 7.384884 6.123756 0.000000 4.553496 3.774113 3.503944 5.747236 5.670301 2.254692 0.000000 8.105850 2.606614 6.823099 4.709585 3.508376 6.831500 6.207117 0.000000 8.928999 2.589464 7.553473 5.669652 2.302240 6.925177 6.347855 1.417016 0.000000 5.965002 2.760193 5.192125 2.757199 5.009461 6.139766 5.180804 2.333369 3.524886 0.000000 10.258654 5.022055 9.027565 6.298084 5.068515 9.184106 8.673383 2.466690 2.853376 4.296358 0.000000 10.953541 5.009073 9.646580 7.056442 4.267484 9.278728 8.777566 2.881613 2.456886 5.086650 1.529305 0.000000 8.815309 3.969432 7.835935 4.786905 4.711426 8.215637 7.478314 1.481938 2.434912 2.860318 1.523633 2.511425 0.000000 10.339065 3.986060 8.778197 6.982328 2.898658 8.021338 7.677979 2.454124 1.476132 4.773917 2.501413 1.523231 2.921464 0.000000 6.750439 1.793972 5.621546 3.706827 3.756599 5.846311 5.017926 1.375495 2.326183 1.279326 3.752235 4.223739 2.471022 3.659244 0.000000 8.465809 1.801851 7.030652 5.797626 1.222244 5.931417 5.340070 2.340623 1.351990 3.815682 4.200925 3.708740 3.623283 2.470330 2.551722 0.000000 4.570027 3.082440 4.071979 2.368862 5.683552 5.429890 4.302371 3.608198 4.635544 1.397296 5.690615 6.430154 4.254511 5.978859 2.322728 4.593289 0.000000 4.045298 3.306663 2.743100 3.621792 5.920570 4.307987 3.573722 4.303682 5.211415 2.457678 6.499580 7.182123 5.195269 6.510978 3.034193 4.952433 1.400277 0.000000 3.986208 4.055215 4.565017 1.354672 6.619514 6.196394 4.693749 4.649394 5.629009 2.424982 6.568190 7.319493 5.059852 7.006449 3.415908 5.571748 1.397668 2.380801 0.000000 2.764517 4.379413 1.791504 4.130157 6.990737 4.102986 3.303391 5.677790 6.522201 3.740726 7.885468 8.559082 6.551148 7.853728 4.370971 6.125084 2.451708 1.398155 2.775570 0.000000 2.698158 4.967936 4.106743 2.347086 7.589486 6.088795 4.511539 5.935340 6.852237 3.707500 7.928685 8.661329 6.427810 8.262102 4.636437 6.631648 2.442630 2.780003 1.381072 2.429928 0.000000 1.757368 5.097623 2.819884 3.614226 7.750819 5.120298 3.839803 6.360452 7.232480 4.209368 8.502186 9.207484 7.063088 8.630103 5.013710 6.866911 2.813514 2.404861 2.385866 1.402612 1.391126 0.000000 3.567304 5.492676 1.847988 6.583964 7.621333 2.363950 2.404974 7.500838 7.950464 6.075235 9.881569 10.259784 8.675443 9.227929 6.262495 7.143319 4.941677 3.753987 5.289838 2.809084 4.704617 3.465791 0.000000 4.532295 4.409181 2.762861 6.416042 6.288101 1.338735 1.216864 6.672396 6.899550 5.612469 9.105971 9.292961 7.968866 8.154068 5.511115 5.946626 4.690288 3.642854 5.220664 3.192885 4.947840 3.985598 1.504439 0.000000 6.843998 4.153965 4.583517 7.673173 5.042084 1.450738 2.683145 6.397365 6.208154 6.188669 8.685740 8.558201 7.856175 7.192168 5.604686 5.084595 5.754980 4.855964 6.631620 5.001669 6.765858 6.019004 3.713192 2.375899 0.000000 10.847322 5.955541 9.819489 6.607290 6.047809 10.175353 9.569571 3.397049 3.844314 4.925483 1.092232 2.172958 2.132932 3.458547 4.577336 5.190708 6.313798 7.234724 7.046122 8.594393 8.418519 9.103901 10.743620 10.030284 9.723853 0.000000 10.375217 5.276853 8.853508 6.790093 5.372772 9.056511 8.801620 2.765838 3.251147 4.518452 1.094830 2.163115 2.151892 2.778950 4.005775 4.522690 5.866660 6.488091 6.885739 7.877844 8.201449 8.629875 9.814681 9.092986 8.595921 1.766108 0.000000 11.973165 5.967228 10.527440 8.118375 4.943423 10.069348 9.713845 3.870679 3.390103 6.093612 2.173647 1.092174 3.466369 2.136308 5.234792 4.557404 7.443890 8.134487 8.371659 9.521385 9.713187 10.224607 11.163106 10.179471 9.291070 2.546512 2.482723 0.000000 11.086873 5.191947 10.066365 6.915790 4.394383 9.678181 8.944720 3.279612 2.759788 5.311735 2.164767 1.094687 2.790695 2.151918 4.486700 3.896876 6.622719 7.513458 7.344126 8.851179 8.688694 9.361097 10.582172 9.584913 8.939089 2.485673 3.068282 1.767416 0.000000 8.857556 4.158684 8.252090 4.420458 4.873461 8.620504 7.614054 2.103533 2.766869 3.104719 2.174227 2.820426 1.095739 3.366754 2.806029 3.836651 4.408917 5.534630 4.951323 6.816816 6.327566 7.137405 8.975232 8.246463 8.248620 2.454289 3.068731 3.826220 2.656669 0.000000 8.382325 4.375799 7.461173 4.448259 5.550717 8.271724 7.571866 2.072144 3.325066 2.560925 2.170149 3.463050 1.086528 3.873060 2.644609 4.393932 3.901238 4.844533 4.679050 6.165054 6.020517 6.648727 8.496214 7.967511 8.094195 2.520486 2.448308 4.307948 3.810241 1.774801 0.000000 10.472347 4.261119 8.599841 7.474439 3.278330 7.820319 7.780242 2.774906 2.093689 5.014119 2.804961 2.171505 3.358768 1.094900 3.932190 2.897930 6.176597 6.515833 7.340554 7.859169 8.554596 8.776592 9.133535 8.099201 7.006506 3.812247 2.637111 2.455820 3.066955 4.059589 4.117874 0.000000 10.912557 4.336752 9.371507 7.634790 2.545437 8.261891 7.905453 3.337633 2.066637 5.578260 3.461497 2.179347 3.875105 1.087612 4.389509 2.588416 6.697876 7.197662 7.674051 8.486576 8.886653 9.245048 9.633635 8.444888 7.281081 4.311925 3.805080 2.538994 2.458404 4.129763 4.879783 1.776642 0.000000 4.908718 3.132887 2.842027 4.500748 5.526408 3.950688 3.752977 4.025257 4.864792 2.685547 6.194380 6.829619 5.057165 6.043936 2.934875 4.603684 2.140020 1.083010 3.363418 2.145657 3.862963 3.386716 3.898100 3.627621 4.383393 7.018856 6.036269 7.705814 7.296307 5.580538 4.757607 5.889943 6.742536 0.000000 2.841580 5.836242 4.983136 2.567930 8.384750 6.968528 5.246316 6.758345 7.652651 4.558951 8.644415 9.377247 7.126353 9.065365 5.503368 7.449506 3.410800 3.861753 2.134344 3.418741 1.082029 2.164139 5.441151 5.754903 7.657132 9.048757 8.996028 10.443551 9.309162 6.896373 6.719295 9.435149 9.662669 4.944692 0.000000 2.872550 5.903702 2.442535 6.400919 8.117774 3.244856 2.594513 7.957363 8.429950 6.357821 10.355415 10.747706 9.060582 9.779754 6.649784 7.621144 5.111170 4.103389 5.168761 2.970539 4.358021 3.159435 1.087677 2.133207 4.478662 11.167022 10.379866 11.700980 10.977530 9.245015 8.870233 9.787448 10.171478 4.498770 4.917375 0.000000 4.305758 6.357490 2.377740 7.646912 8.322022 2.495621 3.234817 8.349967 8.759996 7.024021 10.700869 11.061209 9.559807 9.970918 7.167957 7.923311 5.933853 4.672434 6.337083 3.744295 5.728002 4.433701 1.089731 2.153553 3.930849 11.590748 10.559699 11.920333 11.440605 9.922916 9.373432 9.791569 10.356450 4.668394 6.440410 1.785944 0.000000 7.698389 4.901537 5.151291 8.602961 5.450782 2.029272 3.733726 6.924815 6.676701 6.913305 9.081012 8.911025 8.392108 7.492823 6.273505 5.598755 6.572359 5.609903 7.544674 5.790177 7.709408 6.903599 4.390489 3.241961 1.087124 10.146256 8.886195 9.547905 9.381814 8.879729 8.636843 7.170396 7.552630 4.985970 8.634327 5.256634 4.384722 0.000000 7.093200 4.483570 5.249765 7.945264 5.155215 2.093436 2.661218 6.909840 6.589599 6.720290 9.222916 8.979599 8.363358 7.602088 6.101880 5.353544 6.254623 5.481396 6.980530 5.544144 7.052806 6.379346 4.080843 2.670529 1.090246 10.249044 9.238056 9.733264 9.250283 8.637737 8.681112 7.536288 7.567542 5.165041 7.849419 4.643729 4.317988 1.790444 0.000000 6.809248 3.132975 4.588082 6.944430 4.081437 2.090902 2.714385 5.322057 5.122572 5.269788 7.602980 7.475556 6.788060 6.126541 4.586342 4.026926 5.003759 4.253522 5.982298 4.681019 6.315842 5.734323 4.055005 2.686381 1.090303 8.641809 7.537825 8.224509 7.860511 7.190632 7.065236 5.969396 6.257453 3.724071 7.248297 4.798541 4.487124 1.789241 1.788757 0.000000 C15H15ClFN3O3S2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 388.7602031999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;4;8;9;10;5;6;7;2;3;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nCl0S0S0F0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.7697,-1.8119,-.4096;1.3109,.9115,-.7288;-3.479,.4312,1.6613;-.0671,-3.3976,-1.2953;3.3451,2.5556,-1.3127;-2.4732,3.3719,.4142;-2.2875,1.9034,-1.2867;3.1768,-.4682,.4585;3.8311,.5803,-.2347;1.1347,-1.5961,.4112;5.3544,-1.3695,1.1865;6.0511,-.2926,.3537;3.9866,-1.7008,.6026;5.1716,.9478,.2624;1.8414,-.564,.143;3.0155,1.489,-.8151;-.2478,-1.5768,.2093;-1.1015,-.6862,.8717;-.8525,-2.517,-.6297;-2.4898,-.7204,.71;-2.218,-2.5839,-.8255;-3.0365,-1.6863,-.1477;-4.0331,1.5973,.3391;-2.8523,2.2928,-.2816;-1.2969,4.0752,-.0615;5.9458,-2.2875,1.2085;5.2362,-1.0247,2.2189;7.0043,-.0071,.8039;6.2556,-.6701,-.6533;4.0806,-2.1714,-.3825;3.4269,-2.3641,1.2563;5.0537,1.4187,1.2438;5.5689,1.6805,-.4363;-.6659,.0447,1.5418;-2.6262,-3.3277,-1.497;-4.5833,1.0545,-.4263;-4.6892,2.307,.8424;-1.1735,4.9173,.6149;-1.4546,4.4227,-1.0828;-.4277,3.4186,-.0166; 0.2871952 0.1106717 0.0878492 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= 1134 RedAO= T EigKep= 1.08D-06 NBF= 1134 NBsUse= 1131 1.00D-06 EigRej= 7.26D-07 NBFU= 1131 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= 1246 1246 1246 1246 1246 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -2327.40572139841 -2327.49287736232 -0.087155963913 -2327.49264988596 0.000227476361 -2327.49356977909 -0.000919893135 -2327.49363701398 -0.000067234890 -2327.49364641974 -0.000009405760 -2327.49364816596 -0.000001746217 -2327.49364821210 -0.000000046147 -2327.49364823131 -0.000000019209 -2327.49364823163 -0.000000000315 -2327.49364823174 -0.000000000108 -2327.49364823167 0.000000000064 -2327.49364823169 -0.000000000018 -2327.49364823 13 2.320548544017e+03 -1.098094108415e+04 3.587868159669e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11321301731 LenY= 11319651791 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. PT19751.400S 2023-03-10T07:05:51.000 -101.56395 -88.89258 -88.86548 -24.70639 -19.18156 -19.12787 -19.12783 -14.40437 -14.40094 -14.32057 -10.32126 -10.31656 -10.29949 -10.27484 -10.25396 -10.23414 -10.22565 -10.21833 -10.21473 -10.21377 -10.21179 -10.19923 -10.19797 -10.17093 -10.17057 -9.47871 -7.97825 -7.94987 -7.24258 -7.23402 -7.23349 -5.94119 -5.93803 -5.93359 -5.91376 -5.91043 -5.90383 -1.24181 -1.11858 -1.09134 -1.04747 -1.03234 -0.96511 -0.91009 -0.88238 -0.84995 -0.83754 -0.82122 -0.78687 -0.77577 -0.75663 -0.72842 -0.72167 -0.67529 -0.67264 -0.65890 -0.63926 -0.61347 -0.59884 -0.57388 -0.56335 -0.55184 -0.53133 -0.52922 -0.51450 -0.50369 -0.49954 -0.49697 -0.49186 -0.49107 -0.48578 -0.47201 -0.46822 -0.45613 -0.45210 -0.44908 -0.44506 -0.44324 -0.43580 -0.42832 -0.41867 -0.41112 -0.40361 -0.39939 -0.38802 -0.38717 -0.37538 -0.37034 -0.36161 -0.35564 -0.35068 -0.34625 -0.33929 -0.32773 -0.32630 -0.32215 -0.31699 -0.30245 -0.29440 -0.28712 -0.27615 -0.25454 -0.24267 -0.22929 -0.05207 -0.04236 -0.02973 -0.02212 -0.01732 -0.01082 -0.00467 0.00138 0.01288 0.01459 0.02115 0.02180 0.02381 0.02968 0.03308 0.03498 0.03976 0.04186 0.04320 0.05252 0.05695 0.05892 0.05979 0.06039 0.06720 0.06976 0.07289 0.07739 0.07779 0.08238 0.08546 0.08676 0.08850 0.09096 0.09590 0.09919 0.10173 0.10333 0.10697 0.10847 0.11262 0.11452 0.11807 0.12181 0.12643 0.12819 0.12890 0.13084 0.13528 0.13859 0.13915 0.14058 0.14620 0.14973 0.15175 0.15345 0.15732 0.16003 0.16220 0.16227 0.16602 0.16883 0.17095 0.17393 0.17536 0.18011 0.18439 0.18541 0.18840 0.19030 0.19285 0.19470 0.19685 0.20067 0.20210 0.20684 0.20985 0.21091 0.21318 0.21396 0.21701 0.21858 0.22255 0.22676 0.22873 0.22986 0.23063 0.23361 0.23542 0.23831 0.24164 0.24521 0.24592 0.24834 0.25031 0.25557 0.25671 0.25778 0.26026 0.26504 0.26555 0.27037 0.27051 0.27164 0.27364 0.27747 0.28234 0.28417 0.28835 0.29119 0.29277 0.29389 0.29731 0.30023 0.30281 0.30686 0.30872 0.31463 0.31683 0.31786 0.32013 0.32391 0.32512 0.32871 0.33216 0.33496 0.33697 0.33912 0.34267 0.34402 0.34545 0.34968 0.35427 0.35736 0.35948 0.36643 0.36822 0.36915 0.37183 0.37616 0.37960 0.38399 0.38650 0.38862 0.39332 0.39346 0.39788 0.39878 0.40328 0.40690 0.41126 0.41361 0.41532 0.41686 0.42179 0.42516 0.42783 0.43326 0.43784 0.44307 0.44826 0.44940 0.45223 0.45775 0.45932 0.46400 0.46930 0.47298 0.47685 0.48147 0.48391 0.48840 0.49132 0.49566 0.49800 0.50151 0.50847 0.51286 0.51749 0.51945 0.52536 0.53079 0.53154 0.53480 0.53756 0.53936 0.54628 0.55047 0.55385 0.56012 0.56512 0.56721 0.56780 0.57101 0.57687 0.57819 0.57964 0.58594 0.58680 0.59359 0.59717 0.60137 0.60627 0.60726 0.61275 0.61343 0.61697 0.62481 0.62889 0.63035 0.63472 0.64095 0.64438 0.64753 0.65122 0.65402 0.65660 0.65818 0.66526 0.67007 0.67017 0.67629 0.68132 0.68177 0.68755 0.68976 0.69129 0.69547 0.69751 0.70185 0.70859 0.70954 0.71679 0.72053 0.72218 0.72707 0.73068 0.73461 0.73866 0.74276 0.74311 0.74718 0.74935 0.75463 0.75838 0.76038 0.76377 0.76869 0.77017 0.77573 0.77886 0.78549 0.79034 0.79651 0.79882 0.80330 0.80570 0.81342 0.82024 0.82616 0.83309 0.83415 0.84407 0.84753 0.85781 0.86092 0.86670 0.86994 0.87363 0.88054 0.88587 0.89251 0.89976 0.90234 0.90299 0.91165 0.91223 0.92072 0.92818 0.93318 0.93805 0.93900 0.94694 0.94978 0.96056 0.96567 0.97095 0.97559 0.98093 0.98679 0.99380 0.99664 1.00868 1.01086 1.01308 1.01758 1.02315 1.02917 1.03140 1.03161 1.03819 1.04623 1.05372 1.05782 1.06392 1.06729 1.07394 1.07733 1.08617 1.08791 1.09071 1.09543 1.09854 1.10330 1.11468 1.11523 1.12061 1.12272 1.13006 1.13667 1.14067 1.14119 1.14205 1.14920 1.15642 1.15840 1.16921 1.16950 1.17058 1.17340 1.17507 1.17864 1.18307 1.18545 1.18824 1.19336 1.20141 1.20414 1.20655 1.20735 1.21091 1.21571 1.21876 1.22548 1.22953 1.23394 1.23843 1.24324 1.25129 1.25493 1.25793 1.26420 1.27042 1.27316 1.27380 1.28187 1.28590 1.29283 1.29564 1.29927 1.30467 1.30921 1.31696 1.32250 1.32790 1.32936 1.33305 1.33878 1.34755 1.34993 1.35583 1.35999 1.36514 1.36566 1.37421 1.38256 1.38705 1.38772 1.39057 1.39662 1.40175 1.40433 1.41138 1.41413 1.42058 1.42361 1.42860 1.42961 1.43626 1.43955 1.44341 1.44902 1.45363 1.45799 1.46146 1.46420 1.48064 1.48362 1.49113 1.49519 1.49742 1.50265 1.50324 1.50579 1.51429 1.52868 1.52967 1.53897 1.54530 1.54959 1.55271 1.55582 1.56252 1.56392 1.57032 1.57398 1.58053 1.58877 1.59369 1.59520 1.60464 1.61247 1.62287 1.63353 1.63567 1.64509 1.65628 1.66233 1.66730 1.67149 1.67532 1.68018 1.68440 1.68905 1.69823 1.70321 1.71355 1.72518 1.72698 1.73451 1.74477 1.75307 1.75760 1.76903 1.77834 1.78422 1.79459 1.80026 1.80611 1.82128 1.82514 1.82789 1.83972 1.84536 1.85277 1.85621 1.86499 1.86820 1.87187 1.88577 1.88964 1.89537 1.90357 1.90511 1.91386 1.92424 1.93150 1.93830 1.94220 1.94685 1.95569 1.97379 1.97803 1.98548 1.99224 1.99635 2.00341 2.00497 2.01172 2.02622 2.02971 2.03565 2.04307 2.04988 2.05626 2.06496 2.06924 2.07629 2.08274 2.09297 2.09842 2.10122 2.11821 2.12508 2.12782 2.13516 2.13849 2.14352 2.14911 2.15189 2.15882 2.16538 2.17083 2.18079 2.18683 2.18946 2.19673 2.19927 2.20813 2.22040 2.22276 2.23333 2.24543 2.24771 2.25223 2.26771 2.27643 2.28867 2.30223 2.31644 2.32243 2.32334 2.33637 2.35303 2.36740 2.37451 2.38379 2.38852 2.39728 2.40709 2.42362 2.43267 2.44280 2.44655 2.45222 2.46457 2.47685 2.49352 2.50057 2.50983 2.53151 2.54108 2.55419 2.56171 2.56261 2.57441 2.60417 2.62242 2.63674 2.65319 2.67215 2.68262 2.70537 2.70877 2.72892 2.74223 2.74769 2.75306 2.75742 2.76093 2.77692 2.78795 2.79319 2.79861 2.80393 2.80565 2.81805 2.83470 2.83774 2.85205 2.85932 2.87193 2.88589 2.88868 2.89563 2.89978 2.90479 2.90909 2.92285 2.93378 2.93629 2.93698 2.94280 2.94888 2.95119 2.95673 2.95848 2.96331 2.97511 2.98963 2.99135 2.99570 3.00672 3.01577 3.02388 3.02609 3.03343 3.03952 3.04669 3.05536 3.07180 3.07667 3.08904 3.09729 3.10445 3.11445 3.12084 3.12299 3.13404 3.14506 3.15265 3.16493 3.17356 3.17873 3.18144 3.18776 3.19062 3.20024 3.20303 3.21514 3.21804 3.22426 3.23449 3.23844 3.24226 3.25262 3.26488 3.27978 3.28258 3.28724 3.29795 3.30561 3.31498 3.32118 3.32701 3.33035 3.34302 3.34676 3.35583 3.36627 3.37459 3.37573 3.39113 3.39864 3.40692 3.41598 3.41651 3.43004 3.44435 3.45920 3.46359 3.47579 3.48168 3.48541 3.50044 3.50349 3.50782 3.51202 3.51625 3.53565 3.54388 3.55203 3.56346 3.57795 3.57840 3.58683 3.59989 3.60364 3.61461 3.62507 3.62873 3.64278 3.65483 3.66064 3.66926 3.67403 3.68698 3.69885 3.71041 3.71631 3.72603 3.73285 3.75558 3.76541 3.76897 3.78358 3.79732 3.80305 3.81427 3.83860 3.84545 3.85866 3.87590 3.88441 3.89970 3.90739 3.91496 3.92231 3.92490 3.94396 3.95720 3.97057 3.98716 3.99232 4.02841 4.04603 4.04842 4.05817 4.07547 4.07848 4.08214 4.09437 4.10033 4.11692 4.14147 4.14840 4.15622 4.16648 4.18727 4.19611 4.21176 4.22890 4.24671 4.25385 4.26152 4.26822 4.27327 4.29017 4.29540 4.30214 4.32088 4.33177 4.34206 4.34470 4.35079 4.35776 4.36329 4.37566 4.38438 4.38924 4.39170 4.40850 4.41209 4.42162 4.42721 4.43599 4.43990 4.45390 4.46540 4.46717 4.47928 4.49124 4.50119 4.50504 4.52393 4.53903 4.55196 4.55890 4.57238 4.57822 4.59100 4.59844 4.61265 4.62508 4.63305 4.64688 4.64852 4.66018 4.66779 4.67188 4.68620 4.69971 4.71357 4.72411 4.72834 4.73370 4.75561 4.76285 4.76416 4.78051 4.78694 4.78928 4.79175 4.79410 4.80664 4.82881 4.87780 4.89647 4.91084 4.91842 4.94065 4.95204 4.96620 4.97700 5.00616 5.03119 5.05019 5.05579 5.06027 5.09092 5.09813 5.10356 5.10487 5.11664 5.12443 5.13480 5.18856 5.19575 5.19602 5.19838 5.21349 5.22206 5.23544 5.25306 5.27750 5.28838 5.30272 5.31682 5.34984 5.36115 5.40762 5.41396 5.43559 5.44349 5.44917 5.45463 5.48108 5.51373 5.53165 5.55705 5.56311 5.56806 5.58431 5.60916 5.63014 5.63915 5.64359 5.65045 5.68078 5.69688 5.70336 5.74849 5.75749 5.76744 5.80272 5.81735 5.83066 5.83357 5.84412 5.85680 5.86172 5.87752 5.92807 5.96928 5.97868 6.01142 6.05438 6.09516 6.10382 6.28170 6.28900 6.31058 6.33659 6.39627 6.45650 6.47570 6.56545 6.62011 6.62105 6.65620 6.74989 6.75606 6.84225 6.85632 6.87918 6.89500 6.93034 7.02403 7.12955 7.13760 7.14410 7.17149 7.17766 7.18656 7.20549 7.20899 7.24777 7.25988 7.27213 7.28001 7.29423 7.31095 7.32070 7.32850 7.33785 7.35527 7.37314 7.37579 7.39672 7.40570 7.41023 7.41509 7.42969 7.43758 7.44176 7.46638 7.47485 7.51949 7.52906 7.55077 7.57630 7.59060 7.60412 7.60919 7.63237 7.65857 7.66519 7.73295 7.73747 7.75794 7.77258 7.78212 7.83582 7.84342 7.84898 7.85439 7.88275 7.89376 7.89793 7.93585 7.94111 7.95001 7.97588 7.97965 7.99600 8.04007 8.07627 8.11435 8.12878 8.18790 8.21654 8.24588 8.27195 8.29033 8.30484 8.31653 8.32008 8.35065 8.39080 8.44877 8.48437 8.53543 8.56691 8.63450 8.70420 8.92053 9.33328 10.04904 10.28985 10.43306 10.47243 10.48726 10.58412 10.60954 10.75524 10.81407 10.89709 10.93477 11.12543 11.25373 11.36759 11.50180 11.93410 14.36567 14.38953 14.40781 14.41977 14.42185 14.44460 14.52732 14.65989 14.69124 14.74883 14.79139 14.90039 15.04482 15.06273 15.20601 17.48272 17.64839 17.90782 17.94963 17.96540 18.04230 19.32925 19.35820 19.39149 19.49238 19.74850 24.03580 24.26646 24.28299 24.32244 24.41335 24.52241 24.54661 24.90172 24.95494 25.06408 25.07535 25.11050 25.31576 25.39755 25.75609 26.15675 27.09197 28.30732 36.05443 36.08917 36.39043 50.21366 50.42309 50.46146 67.03981 189.58555 189.67709 216.05990 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 Cl S S F O O O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.419272 -0.256341 -0.491201 -0.570054 -0.744602 -0.538968 -0.726280 -0.685913 -0.412262 -0.883495 -0.215532 -0.233662 0.061834 0.051138 0.863744 0.690717 0.273027 -0.233767 0.476314 1.246710 -0.625608 0.305985 -0.431017 0.882980 -0.124173 0.153166 0.170440 0.152187 0.170100 0.175721 0.195577 0.176721 0.181776 0.186625 0.175232 0.224775 0.204440 0.162569 0.175229 0.235139 -0.00000 5.9932 -0.2855 3.9966 7.2092 -126.7856 -166.3438 -174.6018 -19.2873 14.1573 8.6989 29.1248 -10.4334 -18.6914 -19.2873 14.1573 8.6989 227.9093 43.1694 -5.8919 -50.5299 -22.7558 38.2167 11.7268 -15.8390 15.1788 8.8407 -9383.2745 -3525.2678 -910.7699 -437.7436 304.4259 -185.7325 65.2951 44.8427 45.3697 -2432.5268 -2025.5182 -794.0715 108.5353 115.9656 -16.7400 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-VELLON APULGAR 2023-03-10T00:00:00.000 0 Single Point fluthiacet-methylCONF11 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2327.4936482 RMSD=2.246e-09 Dipole=2.3169839,-0.5606775,1.5368836 Quadrupole=17.0650946,-4.0026521,-13.0624425,-18.6797013,9.9712184,5.6599057 PG=C01 [X(C15H15Cl1F1N3O3S2)] 0 -4.9100537667 -1.1314778239 -0.6714981059 0 1.4927946992 0.7304926793 -0.8418124367 0 -3.3199635541 0.7445983819 1.5506449063 0 -0.4753978269 -3.2874778123 -1.7193096683 0 3.7381638635 2.1134496755 -1.31903017 0 -1.9101248969 3.6019396226 0.5198873176 0 -1.9302672138 2.2558724592 -1.2887954379 0 3.1452581876 -0.9830962664 0.2199851417 0 3.941048603 0.0131926596 -0.3981242121 0 0.9651889768 -1.8072081599 0.1070680324 0 5.1740901466 -2.2331295994 0.8570239406 0 6.01594331 -1.2040048654 0.1014055633 0 3.7740563812 -2.3243325026 0.2628481054 0 5.3192238315 0.1505026149 0.1125088184 0 1.8100034373 -0.86674164 -0.0891131733 0 3.2616543616 1.0686907817 -0.9003433929 0 -0.4006897677 -1.5793513021 -0.0797271699 0 -1.121761047 -0.6311021843 0.656244586 0 -1.1302500386 -2.3589832165 -0.9816096605 0 -2.5009981286 -0.4582530829 0.5056904895 0 -2.4913927882 -2.2190284638 -1.1688627407 0 -3.1766798138 -1.2699061866 -0.4173450175 0 -3.7034794397 2.0740566939 0.3256893915 0 -2.4360721346 2.6427797849 -0.251866018 0 -0.6462397237 4.1679522541 0.0876092822 0 5.6307903657 -3.2238744302 0.8039233437 0 5.1041651286 -1.9548348803 1.9135818671 0 6.9992414442 -1.0898741909 0.5628632565 0 6.1666160503 -1.5285707762 -0.9331448696 0 3.8022185117 -2.72693844 -0.7558565941 0 3.1260246325 -2.9506327039 0.869763414 0 5.2674292148 0.5571738879 1.1277636384 0 5.816202235 0.8715227853 -0.5325043679 0 -0.5887723972 -0.02158136 1.3754927693 0 -2.999103604 -2.8450140025 -1.8907760533 0 -4.3234341868 1.6735378713 -0.4732368032 0 -4.2541089288 2.8281686186 0.8875043513 0 -0.4067727559 4.9305064798 0.824497765 0 -0.7524907984 4.6108738451 -0.902929518 0 0.1222292905 3.394620103 0.0744356811