Gaussian 16 GINC-DEPAZ15 ALCAMI Optimization Noviflumuron CONF2 water EM64L-G16RevC.01 2-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 40 40 131 131 784 (5D, 7F) 6-311+G(d,p) 114 114 C1[X(C17H7Cl2F9N2O3)] C1[X(C17H7Cl2F9N2O3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 522.0851287999997 0 1 AuxInfo=1/0/N:17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;1;2;3;4;5;6;7;8;9;10;11;15;16;12;13;14;34;35;36;37;38;39;40/rA:40nCl0Cl0F0F0F0F0F0F0F0F0F0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.1046,-2.4659,-1.6139;2.5657,2.3139,.8249;6.1049,-1.1045,-.9556;4.0385,-.2117,1.7481;4.1184,-2.0314,.6211;5.9647,1.6785,1.1834;5.6454,1.5886,-.9446;7.5545,1.0473,-.13;-.6885,-2.0474,-1.1372;-6.1803,2.1682,-.6826;-6.4727,-2.319,.5575;3.5801,-.1493,-.4438;-2.3104,1.4939,1.7084;-4.2863,-.9833,-.942;-1.9619,.0196,-.0006;-4.1057,.5616,.7239;5.8248,-.4796,.2318;4.3445,-.7073,.5374;2.2224,-.1134,-.2795;-.5727,.0285,-.0479;6.2392,.9846,.0812;1.4269,-1.1348,-.7835;1.6068,.9857,.3001;.0555,-1.0552,-.6542;.2298,1.0673,.4123;-2.7254,.7355,.8564;-6.2814,-.0764,-.0555;-4.8012,-.2183,-.1494;-6.9299,1.1155,-.3434;-7.078,-1.1661,.2665;-8.3022,1.2411,-.3114;-8.4528,-1.0885,.3203;-9.0553,.1262,.0258;6.4177,-.9301,1.0342;-.2069,1.9511,.8465;-2.456,-.6271,-.6105;-4.6401,1.1206,1.379;-8.7705,2.1865,-.5486;-9.0391,-1.9566,.5886;-10.1329,.2053,.0604; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6470796/Gau-12353.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6470796/" chk=opt-b3lyp-pople.chk #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 Noviflumuron CONF2 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 35 19 19 19 19 19 19 19 19 19 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 1 1 1 1 1 1 1 1 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 -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 1 2 3 4 5 6 7 8 9 10 11 12 12 13 14 15 15 15 16 16 16 17 17 17 19 19 20 20 22 23 25 27 27 27 29 30 31 31 32 32 33 22 23 17 18 18 21 21 21 24 29 30 18 19 26 28 20 26 36 26 28 37 18 21 34 22 23 24 25 24 25 35 28 29 30 31 32 33 38 33 39 40 1.709 1.7201 1.3707 1.3435 1.3458 1.331 1.3303 1.3337 1.3309 1.3362 1.3343 1.3633 1.3681 1.2139 1.2159 1.3901 1.3526 1.017 1.3975 1.3619 1.0134 1.5285 1.5291 1.0947 1.3893 1.3867 1.3917 1.3911 1.3798 1.384 1.0772 1.49 1.387 1.3877 1.3784 1.378 1.387 1.0814 1.3876 1.0813 1.081 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 20 20 26 26 26 28 3 3 3 18 18 21 4 4 4 5 5 12 12 12 22 15 15 24 6 6 6 7 7 8 1 1 19 2 2 19 9 9 20 20 20 23 13 13 15 28 28 29 14 14 16 10 10 27 11 11 27 29 29 33 30 30 33 31 31 32 12 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 19 26 36 36 28 37 37 18 21 34 21 34 34 5 12 17 12 17 17 22 23 23 24 25 25 7 8 17 8 17 17 19 24 24 19 25 25 20 22 22 23 35 35 15 16 16 29 30 30 16 27 27 27 31 31 27 32 32 33 38 38 33 39 39 32 40 40 118.7343 125.6123 117.976 116.2494 129.5238 113.0097 117.4605 107.6481 107.2068 109.6732 115.1399 108.4616 108.6287 105.5863 111.7061 110.2304 110.6844 108.7664 109.7622 120.3535 120.7679 118.6996 117.4537 124.7562 117.7248 108.0436 108.0584 111.207 107.262 112.9395 109.1448 121.4595 118.9879 119.5144 119.4766 118.9722 121.4852 119.0952 118.5946 122.3081 120.2115 120.806 118.9764 125.6148 118.815 115.5701 122.2234 120.672 117.035 124.1985 121.4458 114.3528 117.8699 119.5083 122.614 117.9511 119.5186 122.5175 118.2234 120.3791 121.3969 118.3069 120.3584 121.3345 121.2989 119.3561 119.345 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 19 18 18 26 26 36 36 20 20 36 36 28 28 37 37 26 26 37 37 3 3 3 21 21 21 34 34 34 3 3 3 18 18 18 34 34 34 12 12 23 23 12 12 22 22 15 15 25 25 15 15 24 24 1 1 19 19 2 2 19 19 29 29 30 30 28 28 30 30 28 28 29 29 10 10 27 27 11 11 27 27 29 29 38 38 30 30 39 39 12 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 27 27 27 27 27 27 27 27 27 27 27 27 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 18 18 18 19 19 20 20 20 20 26 26 26 26 26 26 26 26 28 28 28 28 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 24 24 24 24 25 25 25 25 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 33 33 33 33 33 33 33 33 4 5 17 22 23 24 25 24 25 13 16 13 16 13 15 13 15 14 27 14 27 4 5 12 4 5 12 4 5 12 6 7 8 6 7 8 6 7 8 1 24 1 24 2 25 2 25 9 22 9 22 23 35 23 35 9 20 9 20 20 35 20 35 14 16 14 16 10 31 10 31 11 32 11 32 33 38 33 38 33 39 33 39 32 40 32 40 31 40 31 40 -50.171 67.1785 -172.7524 -92.9053 92.0209 159.2106 -23.8036 -15.971 161.0148 0.1993 -179.6801 175.4548 -4.4246 179.6292 -0.4826 0.5565 -179.5553 4.6378 -175.9706 -176.3241 3.0675 174.824 59.5055 -61.7243 -65.6899 178.9916 57.7619 56.226 -59.0925 179.6777 178.205 56.5374 -62.6729 58.4751 -63.1925 177.5972 -63.3506 174.9818 55.7715 0.2689 -177.4613 175.4435 -2.2867 -0.3273 176.6861 -175.4812 1.5323 -0.9789 178.4818 -178.1815 1.2793 -179.0226 0.0634 -2.0443 177.0417 2.5771 -176.8862 -179.6363 0.9004 177.6995 -1.4032 0.6713 -178.4313 -116.7796 63.8102 60.0943 -119.3159 -1.6614 177.317 -178.6429 0.3355 3.5152 -177.7918 -179.4537 -0.7607 179.0976 -0.6402 0.1353 -179.6026 179.3642 -0.478 0.6909 -179.1513 -0.2165 179.7525 179.5186 -0.5124 -0.182 179.849 179.6586 -0.3104 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 817 A 784 A 1278 817 3900.4570931265 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= 784 RedAO= T EigKep= 1.01D-06 NBF= 784 NBsUse= 781 1.00D-06 EigRej= 9.05D-07 NBFU= 781 Berny optimization. local minimum Step number 24 out of a maximum of 209 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00152 0.00390 0.00431 0.00477 0.00625 0.00908 0.01844 0.01934 0.02058 0.02108 0.02138 0.02239 0.02251 0.02258 0.02259 0.02277 0.02283 0.02288 0.02296 0.02306 0.02323 0.02331 0.02343 0.02362 0.02431 0.02543 0.02733 0.03737 0.04392 0.04831 0.05356 0.05593 0.05827 0.08388 0.08821 0.09452 0.09785 0.09987 0.15537 0.15905 0.15995 0.16001 0.16013 0.16025 0.17172 0.18560 0.20263 0.21850 0.21983 0.23021 0.23312 0.23486 0.23632 0.24039 0.24486 0.24807 0.24917 0.24953 0.24965 0.24986 0.25011 0.25070 0.25140 0.25325 0.25447 0.25876 0.26605 0.26874 0.27872 0.29380 0.29645 0.32149 0.33247 0.34279 0.34358 0.35765 0.35832 0.35838 0.35880 0.37553 0.38881 0.39448 0.42843 0.43343 0.44002 0.44331 0.44638 0.45123 0.45592 0.46612 0.47559 0.47855 0.47930 0.48251 0.48515 0.49260 0.49630 0.50183 0.50963 0.52274 0.52572 0.54066 0.55397 0.56186 0.56625 0.58075 0.58195 0.59076 0.59171 0.59443 0.60753 0.70903 0.97108 0.98604 -4.35188643e-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 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 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 3.28205 3.30528 2.61061 2.57311 2.57655 2.53779 2.53726 2.54648 2.54819 2.56362 2.55562 2.58673 2.63029 2.31382 2.32043 2.64005 2.57020 1.92943 2.66348 2.59719 1.91583 2.90328 2.90406 2.06190 2.64446 2.63435 2.64360 2.63851 2.61894 2.62578 2.03604 2.82174 2.64133 2.64402 2.61117 2.61137 2.63235 2.04480 2.63354 2.04497 2.04609 2.07796 2.21436 2.05408 2.01452 2.26104 1.95854 2.06265 1.89321 1.87537 1.91307 2.00799 1.88513 1.88798 1.83965 1.95458 1.90840 1.94463 1.88996 1.92380 2.09171 2.11095 2.07506 2.03716 2.18653 2.05891 1.88960 1.88526 1.93981 1.87232 1.96948 1.90441 2.12126 2.08255 2.07883 2.09485 2.06695 2.12072 2.06348 2.08308 2.13651 2.09488 2.09669 2.09151 2.19760 2.07257 2.01300 2.15625 2.10567 2.02008 2.14823 2.11863 2.01627 2.06440 2.06503 2.15358 2.06907 2.06466 2.14913 2.06555 2.08693 2.13070 2.06892 2.08544 2.12882 2.10898 2.08698 2.08723 -1.04591 1.00979 3.10851 -1.62436 1.63053 2.96731 -0.21190 -0.15020 2.95377 -0.02335 3.12308 3.09464 -0.04212 3.10169 -0.04437 0.00856 -3.13750 0.08616 -3.06732 -3.10634 0.02337 3.00028 1.00428 -1.12705 -1.18257 3.10462 0.97329 0.92802 -1.06798 3.08387 3.08682 0.96029 -1.11920 0.97671 -1.14982 3.05387 -1.13233 3.02433 0.94484 0.02028 -3.08525 3.05091 -0.05462 -0.01915 3.08254 -3.04851 0.05318 0.00053 3.12564 -3.10628 0.01882 -3.12467 0.00108 -0.02112 3.10462 0.03799 -3.08693 -3.13885 0.01941 3.08751 -0.03828 -0.01480 -3.14059 -2.31364 0.83961 0.77350 -2.35643 -0.03742 3.08336 -3.12701 -0.00623 0.07024 -3.09940 -3.12174 -0.00819 3.13349 -0.00486 0.01271 -3.12564 3.12894 -0.01082 0.01533 -3.12443 -0.00510 3.13589 3.13316 -0.00904 -0.00830 3.13389 3.13141 -0.00958 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 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 -0.00001 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 0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 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 0.00001 -0.00002 -0.00001 -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 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00002 -0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00021 -0.00021 -0.00020 0.00004 0.00005 0.00003 0.00003 0.00016 0.00016 0.00009 0.00005 -0.00005 -0.00009 0.00025 0.00028 0.00002 0.00005 -0.00023 -0.00019 0.00001 0.00006 -0.00013 -0.00012 -0.00014 -0.00012 -0.00012 -0.00014 -0.00011 -0.00011 -0.00012 -0.00012 -0.00013 -0.00012 -0.00013 -0.00013 -0.00012 -0.00013 -0.00013 -0.00012 -0.00002 0.00001 -0.00002 0.00000 -0.00002 -0.00002 -0.00002 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00003 0.00003 0.00003 0.00001 0.00000 0.00003 0.00004 0.00002 0.00003 -0.00017 -0.00021 -0.00016 -0.00020 -0.00000 0.00001 -0.00001 -0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00000 0.00001 0.00001 -0.00000 0.00000 0.00001 0.00003 0.00002 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00002 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00003 -0.00002 0.00000 0.00001 -0.00002 0.00002 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00002 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 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00003 -0.00002 -0.00004 0.00004 0.00001 -0.00016 -0.00016 0.00009 0.00009 0.00012 0.00012 -0.00012 -0.00012 0.00023 0.00024 0.00009 0.00009 -0.00011 -0.00017 0.00005 -0.00001 0.00010 0.00007 0.00009 0.00010 0.00007 0.00009 0.00009 0.00006 0.00009 -0.00008 -0.00007 -0.00008 -0.00008 -0.00007 -0.00008 -0.00007 -0.00006 -0.00007 0.00000 -0.00002 0.00002 0.00000 -0.00003 -0.00000 -0.00005 -0.00002 -0.00001 -0.00002 -0.00001 -0.00002 -0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00002 0.00005 0.00004 0.00002 0.00001 0.00032 0.00038 0.00030 0.00035 0.00000 -0.00002 0.00002 0.00000 0.00002 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00003 -0.00000 0.00000 -0.00001 -0.00000 0.00002 0.00002 0.00003 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00002 0.00002 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00024 -0.00023 -0.00024 0.00008 0.00006 -0.00013 -0.00013 0.00025 0.00025 0.00021 0.00016 -0.00016 -0.00020 0.00048 0.00052 0.00011 0.00015 -0.00033 -0.00035 0.00006 0.00004 -0.00003 -0.00005 -0.00004 -0.00003 -0.00005 -0.00004 -0.00002 -0.00005 -0.00004 -0.00020 -0.00020 -0.00020 -0.00021 -0.00020 -0.00020 -0.00020 -0.00019 -0.00020 -0.00002 -0.00001 -0.00000 0.00000 -0.00005 -0.00002 -0.00007 -0.00004 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 0.00002 0.00003 0.00002 0.00002 0.00007 0.00007 0.00004 0.00005 0.00015 0.00017 0.00014 0.00016 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00002 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 3.28206 3.30529 2.61062 2.57310 2.57653 2.53779 2.53726 2.54647 2.54819 2.56364 2.55564 2.58675 2.63030 2.31382 2.32042 2.64005 2.57020 1.92943 2.66349 2.59717 1.91583 2.90329 2.90405 2.06190 2.64446 2.63435 2.64360 2.63851 2.61894 2.62578 2.03604 2.82177 2.64132 2.64402 2.61117 2.61136 2.63235 2.04480 2.63355 2.04497 2.04609 2.07794 2.21434 2.05408 2.01452 2.26103 1.95855 2.06267 1.89321 1.87537 1.91307 2.00800 1.88512 1.88799 1.83967 1.95457 1.90840 1.94463 1.88996 1.92380 2.09171 2.11096 2.07506 2.03717 2.18651 2.05892 1.88961 1.88526 1.93980 1.87232 1.96946 1.90442 2.12125 2.08255 2.07883 2.09486 2.06694 2.12072 2.06348 2.08308 2.13651 2.09487 2.09670 2.09151 2.19760 2.07259 2.01299 2.15626 2.10568 2.02007 2.14823 2.11863 2.01626 2.06439 2.06502 2.15359 2.06907 2.06466 2.14913 2.06555 2.08693 2.13070 2.06892 2.08545 2.12881 2.10898 2.08698 2.08722 -1.04616 1.00956 3.10827 -1.62428 1.63059 2.96719 -0.21203 -0.14995 2.95402 -0.02314 3.12324 3.09448 -0.04233 3.10217 -0.04385 0.00866 -3.13735 0.08583 -3.06767 -3.10628 0.02341 3.00025 1.00423 -1.12709 -1.18260 3.10457 0.97324 0.92799 -1.06802 3.08384 3.08661 0.96010 -1.11940 0.97650 -1.15001 3.05367 -1.13253 3.02414 0.94464 0.02026 -3.08526 3.05090 -0.05462 -0.01920 3.08252 -3.04858 0.05314 0.00052 3.12562 -3.10629 0.01880 -3.12468 0.00106 -0.02114 3.10460 0.03801 -3.08690 -3.13884 0.01943 3.08758 -0.03821 -0.01476 -3.14055 -2.31349 0.83979 0.77363 -2.35627 -0.03742 3.08335 -3.12699 -0.00622 0.07023 -3.09940 -3.12176 -0.00820 3.13348 -0.00486 0.01272 -3.12563 3.12896 -0.01080 0.01534 -3.12442 -0.00511 3.13588 3.13315 -0.00904 -0.00830 3.13389 3.13141 -0.00959 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000003 0.001769 0.000507 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.939484e-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 1 2 3 4 5 6 7 8 9 10 11 12 12 13 14 15 15 15 16 16 16 17 17 17 19 19 20 20 22 23 25 27 27 27 29 30 31 31 32 32 33 22 23 17 18 18 21 21 21 24 29 30 18 19 26 28 20 26 36 26 28 37 18 21 34 22 23 24 25 24 25 35 28 29 30 31 32 33 38 33 39 40 1.7368 1.7491 1.3815 1.3616 1.3635 1.3429 1.3427 1.3475 1.3484 1.3566 1.3524 1.3688 1.3919 1.2244 1.2279 1.3971 1.3601 1.021 1.4095 1.3744 1.0138 1.5363 1.5368 1.0911 1.3994 1.394 1.3989 1.3962 1.3859 1.3895 1.0774 1.4932 1.3977 1.3992 1.3818 1.3819 1.393 1.0821 1.3936 1.0822 1.0827 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 20 20 26 26 26 28 3 3 3 18 18 21 4 4 4 5 5 12 12 12 22 15 15 24 6 6 6 7 7 8 1 1 19 2 2 19 9 9 20 20 20 23 13 13 15 28 28 29 14 14 16 10 10 27 11 11 27 29 29 33 30 30 33 31 31 32 12 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 19 26 36 36 28 37 37 18 21 34 21 34 34 5 12 17 12 17 17 22 23 23 24 25 25 7 8 17 8 17 17 19 24 24 19 25 25 20 22 22 23 35 35 15 16 16 29 30 30 16 27 27 27 31 31 27 32 32 33 38 38 33 39 39 32 40 40 119.0582 126.8734 117.6903 115.4233 129.5481 112.2161 118.1813 108.4731 107.4506 109.611 115.0496 108.0102 108.1733 105.4043 111.9894 109.3432 111.4192 108.2869 110.2256 119.8463 120.9488 118.8924 116.7207 125.2787 117.9671 108.2664 108.0174 111.1428 107.2761 112.843 109.1144 121.539 119.3211 119.1081 120.0262 118.4272 121.5082 118.2286 119.3516 122.4131 120.0277 120.1316 119.8345 125.9133 118.7498 115.3364 123.5442 120.6462 115.7419 123.0844 121.3885 115.5235 118.2812 118.3174 123.3911 118.5491 118.2962 123.1359 118.3475 119.5723 122.0799 118.5406 119.4872 121.9722 120.8358 119.575 119.5892 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 19 18 18 26 26 36 36 20 20 36 36 28 28 37 37 26 26 37 37 3 3 3 21 21 21 34 34 34 3 3 3 18 18 18 34 34 34 12 12 23 23 12 12 22 22 15 15 25 25 15 15 24 24 1 1 19 19 2 2 19 19 29 29 30 30 28 28 30 30 28 28 29 29 10 10 27 27 11 11 27 27 29 29 38 38 30 30 39 12 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 27 27 27 27 27 27 27 27 27 27 27 27 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 18 18 18 19 19 20 20 20 20 26 26 26 26 26 26 26 26 28 28 28 28 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 24 24 24 24 25 25 25 25 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 33 33 33 33 33 33 33 4 5 17 22 23 24 25 24 25 13 16 13 16 13 15 13 15 14 27 14 27 4 5 12 4 5 12 4 5 12 6 7 8 6 7 8 6 7 8 1 24 1 24 2 25 2 25 9 22 9 22 23 35 23 35 9 20 9 20 20 35 20 35 14 16 14 16 10 31 10 31 11 32 11 32 33 38 33 38 33 39 33 39 32 40 32 40 31 40 31 -59.9263 57.857 178.1044 -93.069 93.4222 170.0144 -12.1412 -8.6058 169.2386 -1.3376 178.9392 177.3096 -2.4135 177.7135 -2.5422 0.4903 -179.7654 4.9365 -175.7444 -177.98 1.3391 171.9033 57.5412 -64.5752 -67.7563 177.8816 55.7652 53.1715 -61.1906 176.693 176.8616 55.0207 -64.1256 55.9612 -65.8797 174.9741 -64.8775 173.2816 54.1353 1.162 -176.7716 174.804 -3.1296 -1.0974 176.6165 -174.6669 3.047 0.0306 179.0857 -177.977 1.0781 -179.0302 0.0618 -1.2103 177.8817 2.1768 -176.868 -179.8431 1.1121 176.9013 -2.1934 -0.848 -179.9427 -132.562 48.1064 44.3181 -135.0136 -2.1441 176.6635 -179.1643 -0.3567 4.0242 -177.5827 -178.8625 -0.4694 179.5355 -0.2785 0.7283 -179.0857 179.2752 -0.6197 0.8783 -179.0166 -0.2924 179.6732 179.5166 -0.5177 -0.4756 179.5587 179.4165 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0483098104 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 0 522.0851287999997 AuxInfo=1/0/N:17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;1;2;3;4;5;6;7;8;9;10;11;15;16;12;13;14;34;35;36;37;38;39;40/rA:40nCl0Cl0F0F0F0F0F0F0F0F0F0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.1046,-2.4659,-1.6139;2.5657,2.3139,.8249;6.1049,-1.1045,-.9556;4.0385,-.2116,1.7481;4.1184,-2.0314,.6211;5.9647,1.6785,1.1834;5.6454,1.5886,-.9446;7.5546,1.0473,-.13;-.6885,-2.0474,-1.1372;-6.1803,2.1682,-.6826;-6.4727,-2.319,.5576;3.5801,-.1493,-.4438;-2.3103,1.4939,1.7084;-4.2863,-.9833,-.942;-1.9619,.0196,-.0006;-4.1057,.5616,.7239;5.8248,-.4796,.2318;4.3445,-.7073,.5374;2.2224,-.1134,-.2795;-.5727,.0285,-.0479;6.2392,.9846,.0812;1.4269,-1.1348,-.7835;1.6068,.9857,.3001;.0555,-1.0552,-.6542;.2298,1.0673,.4123;-2.7254,.7355,.8564;-6.2814,-.0764,-.0555;-4.8012,-.2183,-.1494;-6.9299,1.1154,-.3434;-7.078,-1.1661,.2665;-8.3022,1.2411,-.3114;-8.4528,-1.0885,.3203;-9.0553,.1262,.0258;6.4178,-.9301,1.0342;-.2069,1.9511,.8464;-2.456,-.6271,-.6105;-4.6401,1.1206,1.379;-8.7705,2.1865,-.5486;-9.0391,-1.9566,.5886;-10.1329,.2053,.0604; 0.000000 5.385793 0.000000 4.276576 5.232706 0.000000 4.486063 3.065900 3.518096 0.000000 3.039679 4.618835 2.700198 2.141927 0.000000 6.316771 3.476457 3.512816 2.757134 4.181856 0.000000 5.424484 3.625190 2.732039 3.615764 4.229361 2.153676 0.000000 6.651846 5.234971 2.722774 4.180285 4.674331 2.156598 2.145072 0.000000 2.864274 5.784474 6.860940 5.834341 5.118470 7.970759 7.305963 8.862300 0.000000 9.538500 8.876160 12.716580 10.770179 11.198261 12.297314 11.842859 13.791625 6.938165 0.000000 8.849086 10.160026 12.726317 10.786231 10.595195 13.078982 12.820854 14.441871 6.033404 4.664637 0.000000 2.985447 2.950589 2.747496 2.240164 2.228415 3.416879 2.745352 4.162545 4.722784 10.034649 10.332866 0.000000 6.797791 5.022779 9.201333 6.574076 7.412099 8.293748 8.386996 10.044666 4.823746 4.598738 5.760875 6.483020 0.000000 6.594943 7.806579 10.391890 8.782605 8.612848 10.802116 10.259360 12.041129 3.756898 3.686061 2.968619 7.926158 4.131048 0.000000 5.031675 5.142369 8.200561 6.254314 6.447016 8.184451 7.824646 9.572696 2.680698 4.782947 5.111489 5.562300 2.283719 2.700905 0.000000 7.293835 6.898415 10.481099 8.244733 8.623886 10.142609 9.946060 11.701605 4.684876 2.977154 3.732029 7.806484 2.249843 2.279184 2.326911 0.000000 4.603476 4.333229 1.370733 2.358320 2.339059 2.362699 2.386118 2.335476 6.837795 12.327602 12.438513 2.367293 8.500311 10.191439 7.806160 9.997078 0.000000 3.569074 3.517751 2.342162 1.343508 1.345809 2.955393 3.026579 3.718669 5.471004 10.978624 10.936615 1.363276 7.106622 8.761055 6.370985 8.547058 1.528532 0.000000 2.707214 2.688692 4.063599 2.723715 2.843297 4.399496 3.880268 5.459061 3.598564 8.716351 9.009414 1.368063 5.203940 6.599935 4.195751 6.442676 3.656831 2.350182 0.000000 3.980282 3.979194 6.833574 4.954439 5.166961 6.853933 6.473285 8.191287 2.347201 6.035459 6.378616 4.175427 2.872517 3.951447 1.390061 3.655439 6.423725 5.006329 2.808293 0.000000 5.645742 3.976811 2.336055 3.008745 3.726263 1.331048 1.330306 1.333667 7.659700 12.499180 13.142760 2.938069 8.717917 10.756669 8.258123 10.373524 1.529105 2.580788 4.179744 6.879898 0.000000 1.708967 3.972057 4.681192 3.752535 3.165569 5.689897 5.023840 6.537325 2.330899 8.294046 8.099658 2.392221 5.204555 5.717450 3.664750 5.980054 4.560834 3.231101 1.389311 2.427582 5.328939 0.000000 3.978123 1.720061 5.116472 3.072973 3.938782 4.500120 4.268866 5.963571 4.066276 7.937518 8.733025 2.394916 4.193525 6.336338 3.709434 5.743950 4.465740 3.227648 1.386732 2.405795 4.637547 2.388218 0.000000 2.666452 4.454105 6.057055 4.727204 4.368799 6.765222 6.190429 7.805825 1.330928 7.019785 6.758891 3.645201 4.204416 4.351948 2.377535 4.672201 5.865200 4.465032 2.392242 1.391650 6.552821 1.379806 2.735465 0.000000 4.483779 2.679572 6.411236 4.233911 4.976619 5.818660 5.607277 7.344786 3.598044 6.595542 7.510786 3.665708 2.883464 5.141482 2.464146 4.376087 5.807653 4.482830 2.417243 1.391058 6.019051 2.777167 1.383960 2.381798 0.000000 6.299237 5.521576 9.200147 6.887868 7.385733 8.747257 8.604796 10.331889 3.983405 4.044482 4.843647 6.498679 1.213859 2.936781 1.352640 1.397523 8.658651 7.222709 5.147015 2.439598 9.001524 4.840396 4.374973 3.636194 3.006806 0.000000 8.857987 9.206479 12.461437 10.477215 10.603623 12.433109 12.075290 13.881732 6.027875 2.332774 2.332756 9.869430 4.620244 2.364073 4.320901 2.397531 12.116318 10.661170 8.506869 5.709678 12.566245 7.814680 7.967382 6.439982 6.627480 3.759766 0.000000 7.408554 7.850587 10.971674 9.041066 9.134597 11.012673 10.631528 12.420417 4.608176 2.807460 2.776078 8.386747 3.547889 1.215939 2.853100 1.361867 10.636022 9.184515 7.025603 4.236899 11.108135 6.327076 6.535648 4.954084 5.223001 2.496035 1.489973 0.000000 9.801157 9.641912 13.236614 11.244594 11.528147 12.996872 12.598578 14.486175 7.041899 1.336153 3.579967 10.586294 5.068829 3.428090 5.098910 3.069458 12.866875 11.454732 9.234662 6.456196 13.176591 8.665694 8.561928 7.321504 7.199658 4.388776 1.387026 2.519484 0.000000 9.462863 10.267495 13.239534 11.255315 11.235410 13.380730 13.074424 14.804307 6.600932 3.581086 1.334321 10.730007 5.646659 3.047517 5.258435 3.468185 12.921060 11.434935 9.375695 6.621512 13.491006 8.569566 8.947480 7.193536 7.642879 4.786287 1.387659 2.501009 2.366250 0.000000 11.123878 10.979647 14.610990 12.595445 12.878328 14.351684 13.966339 15.858991 8.334535 2.345156 4.095950 11.964124 6.328180 4.633939 6.464346 4.375377 14.241762 12.824085 10.611491 7.828480 14.548985 10.026199 9.931188 8.674242 8.564457 5.720146 2.425882 3.796477 1.378438 2.761738 0.000000 10.821135 11.542836 14.613479 12.603170 12.610126 14.705972 14.405797 16.155484 7.957846 4.095892 2.343357 12.093647 6.806280 4.354760 6.592580 4.667198 14.290823 12.804841 10.736414 7.967367 14.839465 9.941312 10.271269 8.563999 8.946746 6.034662 2.424968 3.783128 2.759909 1.378037 2.418443 0.000000 11.573760 11.852060 15.241695 13.210919 13.362538 15.144328 14.805149 16.636120 8.722405 3.596837 3.596113 12.647142 7.084925 4.991120 7.094230 5.017486 14.893847 13.435495 11.284413 8.483489 15.318693 10.588823 10.700256 9.212256 9.340728 6.413161 2.782476 4.271645 2.373244 2.374399 1.387029 1.387570 0.000000 5.289107 5.040403 2.021813 2.585846 2.582694 2.651832 3.294868 2.560837 7.514161 13.086594 12.973781 3.293384 9.083509 10.885075 8.496582 10.633227 1.094740 2.143515 4.471402 7.138378 2.146174 5.315472 5.230117 6.583631 6.531978 9.295333 12.774401 11.303651 13.573558 13.519614 14.939955 14.888514 15.541832 0.000000 5.559406 2.796281 7.240358 4.849126 5.883849 6.186819 6.131004 7.874681 4.489441 6.169850 7.587958 4.518644 2.318702 5.333949 2.743760 4.140847 6.532027 5.280008 3.381076 2.151784 6.562949 3.853515 2.126053 3.370291 1.077190 2.796570 6.467154 5.177421 6.878408 7.567351 8.208455 8.804025 9.071824 7.226536 0.000000 5.018673 5.993842 8.581085 6.921960 6.834592 8.912992 8.405576 10.160957 2.327783 4.657237 4.512291 6.057236 3.145950 1.893918 1.017017 2.432162 8.324779 6.897170 4.718128 2.071942 8.870284 3.919793 4.465063 2.548099 3.336268 2.020101 3.904528 2.424825 4.808714 4.735265 6.144771 6.086144 6.672615 9.029937 3.718614 0.000000 8.204343 7.324864 11.218519 8.787986 9.339200 10.621253 10.555089 12.287855 5.655253 2.778555 3.982934 8.515076 2.382334 3.152531 3.207435 1.013440 10.648459 9.207203 7.167078 4.446582 10.957263 6.824378 6.340817 5.560257 4.965223 2.021723 2.486880 2.038293 2.865278 3.522724 4.035252 4.531858 4.723785 11.251650 4.541629 3.432587 0.000000 11.876337 11.419744 15.240475 13.232376 13.611861 14.845317 14.433727 16.370074 9.142770 2.593664 5.177196 12.569953 6.878001 5.505499 7.166024 5.100909 14.857266 13.474313 11.234136 8.491820 15.070891 10.727251 10.480972 9.403095 9.120391 6.373561 3.399896 4.658069 2.139409 3.843014 1.081360 3.403206 2.157765 15.585272 8.679644 6.913254 4.681046 0.000000 11.370650 12.367805 15.246297 13.244328 13.157759 15.449311 15.184004 16.878634 8.527471 5.177136 2.592051 12.789659 7.644343 5.087094 7.371459 5.540544 14.941314 13.441879 11.444294 8.719230 15.567074 10.587507 11.048793 9.223258 9.751310 6.868862 3.399224 4.639608 3.841186 2.138817 3.402704 1.081343 2.157593 15.497278 9.661472 6.822214 5.426326 4.304766 0.000000 12.637041 12.895089 16.322144 14.277600 14.436652 16.203815 15.870692 17.708487 9.782869 4.475262 4.473960 13.726824 8.097421 6.049800 8.173276 6.074002 15.973263 14.513984 12.364079 9.562414 16.390635 11.667806 11.768066 10.290921 10.404463 7.468941 3.863483 5.352595 3.354190 3.354903 2.136011 2.136378 1.081010 16.618081 10.108938 7.750994 5.722517 2.480416 2.479747 0.000000 C17H7Cl2F9N2O3 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 0 522.0851287999997 AuxInfo=1/0/N:17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;1;2;3;4;5;6;7;8;9;10;11;15;16;12;13;14;34;35;36;37;38;39;40/rA:40nCl0Cl0F0F0F0F0F0F0F0F0F0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.1697,2.8771,-.7511;-2.7157,-2.4212,.0466;-6.1935,1.4434,-.5455;-4.148,-.2952,1.7283;-4.1951,1.7891,1.2372;-6.1044,-1.8764,.5995;-5.7792,-1.1213,-1.391;-7.6807,-.8349,-.4404;.6151,2.2828,-.4411;6.0346,-1.9494,-1.3659;6.3994,1.907,1.233;-3.6861,.3336,-.3716;2.1715,-2.0047,1.1284;4.1941,1.1525,-.6056;1.8514,-.0588,-.0233;3.9843,-.838,.4846;-5.9264,.4695,.3814;-4.4432,.564,.7385;-2.3296,.225,-.2316;.4623,-.0292,-.0664;-6.3649,-.8642,-.2246;-1.5161,1.3403,-.3882;-1.7337,-1.0113,-.0328;-.1465,1.2011,-.2954;-.3585,-1.147,.0431;2.601,-1.0221,.5597;6.1719,-.0217,-.0593;4.6945,.1671,-.0984;6.801,-1.0712,-.7126;6.9859,.8961,.5892;8.1709,-1.2232,-.7267;8.3591,.7828,.611;8.9419,-.2855,-.0557;-6.5134,.6519,1.2872;.0625,-2.13,.173;2.3574,.7397,-.3982;4.5078,-1.5847,.9268;8.6238,-2.052,-1.2532;8.9593,1.5112,1.1389;10.0179,-.3892,-.0515; 0.3369980 0.0387577 0.0362637 -101.57894 -101.57117 -24.73870 -24.73598 -24.73595 -24.73041 -24.72562 -24.72501 -24.71632 -24.71417 -24.71310 -19.20834 -19.14087 -19.12353 -14.38211 -14.37547 -10.45513 -10.43344 -10.33962 -10.32619 -10.31292 -10.29104 -10.28542 -10.28493 -10.27627 -10.26638 -10.26043 -10.25848 -10.21425 -10.20545 -10.19868 -10.19079 -10.19057 -9.49421 -9.48663 -7.25916 -7.25136 -7.24889 -7.24823 -7.24135 -7.24082 -1.35540 -1.32350 -1.27228 -1.26554 -1.26034 -1.25999 -1.25937 -1.25575 -1.24715 -1.13704 -1.10891 -1.08613 -0.98396 -0.96189 -0.93494 -0.90657 -0.89559 -0.85373 -0.84502 -0.80278 -0.78919 -0.77529 -0.76204 -0.74506 -0.71432 -0.69589 -0.67723 -0.65489 -0.65450 -0.64724 -0.63968 -0.63624 -0.62981 -0.62828 -0.60884 -0.60539 -0.59939 -0.59060 -0.58162 -0.56845 -0.55767 -0.55378 -0.54295 -0.54131 -0.52670 -0.51468 -0.51393 -0.50770 -0.50362 -0.50088 -0.49994 -0.49182 -0.49032 -0.48862 -0.48325 -0.47904 -0.47677 -0.47503 -0.47196 -0.46480 -0.46302 -0.46129 -0.45927 -0.45802 -0.45256 -0.44336 -0.44061 -0.43853 -0.43442 -0.41562 -0.41164 -0.41038 -0.39754 -0.39628 -0.38882 -0.38621 -0.38492 -0.37791 -0.36855 -0.36794 -0.34274 -0.33361 -0.32462 -0.31802 -0.31482 -0.30717 -0.27920 -0.26779 -0.26588 -0.25341 -0.06725 -0.04530 -0.03761 -0.02386 -0.02295 -0.01437 -0.00140 0.00515 0.01034 0.01217 0.01896 0.02474 0.02764 0.03043 0.03559 0.03737 0.04018 0.04328 0.04624 0.05094 0.05194 0.05542 0.06014 0.06320 0.06471 0.06889 0.07172 0.07670 0.08000 0.08296 0.08522 0.08975 0.09024 0.09255 0.09413 0.10016 0.10193 0.10949 0.11314 0.11439 0.11537 0.11759 0.12006 0.12112 0.12377 0.12661 0.12990 0.13080 0.13441 0.13836 0.14138 0.14378 0.14624 0.14756 0.15143 0.15218 0.15509 0.15712 0.16157 0.16238 0.16603 0.16941 0.17246 0.17398 0.17770 0.17944 0.18252 0.18312 0.18754 0.18895 0.18932 0.19018 0.19392 0.20016 0.20139 0.20340 0.20600 0.20845 0.21009 0.21315 0.21371 0.21759 0.22125 0.22493 0.22755 0.23228 0.23245 0.23512 0.23595 0.23830 0.23959 0.24278 0.24567 0.24662 0.25084 0.25424 0.25575 0.25983 0.26087 0.26460 0.26864 0.27147 0.27254 0.27406 0.27792 0.28116 0.28347 0.28570 0.28706 0.29029 0.29508 0.29691 0.30226 0.30333 0.30472 0.30608 0.31309 0.31602 0.31805 0.32145 0.32509 0.32568 0.32844 0.33114 0.33360 0.33773 0.34052 0.34441 0.34695 0.34831 0.34988 0.35373 0.35419 0.35713 0.36189 0.36440 0.36757 0.37223 0.37640 0.37778 0.37864 0.38098 0.38354 0.38639 0.38930 0.39271 0.39664 0.39994 0.40328 0.40613 0.41178 0.41433 0.41747 0.41949 0.42441 0.42727 0.43245 0.43531 0.43958 0.44207 0.44682 0.44861 0.45876 0.46357 0.46740 0.47088 0.47584 0.48224 0.48726 0.49240 0.49486 0.49898 0.50235 0.50989 0.51291 0.51654 0.52059 0.52260 0.53015 0.54019 0.54477 0.54953 0.55112 0.56092 0.56397 0.56615 0.57342 0.58046 0.58893 0.59883 0.60544 0.60674 0.61231 0.61886 0.62156 0.62631 0.62779 0.63228 0.63558 0.63989 0.64264 0.65177 0.65816 0.66379 0.66768 0.67533 0.67896 0.68788 0.69006 0.69781 0.70637 0.70773 0.70981 0.71305 0.71709 0.71945 0.72383 0.72814 0.73316 0.74638 0.75136 0.75754 0.75915 0.76517 0.77436 0.78474 0.78715 0.80224 0.80997 0.82026 0.83006 0.83346 0.83414 0.84048 0.84785 0.85600 0.85785 0.86874 0.87642 0.88048 0.88360 0.89198 0.89786 0.90122 0.90963 0.92052 0.92099 0.92879 0.93671 0.94151 0.94297 0.94801 0.95576 0.96345 0.97883 0.98075 0.98767 0.99915 1.00531 1.00917 1.01630 1.02290 1.03073 1.03738 1.03936 1.04631 1.05463 1.06387 1.06618 1.07179 1.07611 1.08982 1.10097 1.11593 1.12206 1.13436 1.14585 1.15120 1.15264 1.16818 1.17710 1.18427 1.19151 1.19232 1.20226 1.20597 1.22038 1.22135 1.23310 1.24788 1.25387 1.26001 1.26919 1.27380 1.28420 1.29042 1.29511 1.30095 1.31507 1.32267 1.33898 1.34343 1.35415 1.36550 1.36728 1.37301 1.38754 1.39717 1.39964 1.40592 1.40728 1.42242 1.42455 1.43253 1.43426 1.43498 1.43544 1.43744 1.44283 1.45057 1.45898 1.46330 1.46679 1.47386 1.47707 1.48396 1.50578 1.51049 1.51458 1.51840 1.52200 1.52710 1.53000 1.53875 1.54340 1.54785 1.55259 1.56102 1.56520 1.57399 1.57749 1.58226 1.59105 1.59655 1.60376 1.60639 1.61625 1.63658 1.64266 1.64471 1.65498 1.65635 1.66367 1.66844 1.67893 1.68820 1.70837 1.71220 1.73058 1.73543 1.75214 1.76276 1.76572 1.77512 1.78061 1.78208 1.79077 1.79513 1.80295 1.81787 1.82915 1.83458 1.84465 1.85806 1.86547 1.87146 1.87923 1.88960 1.89293 1.90296 1.90421 1.90930 1.92976 1.94582 1.95764 1.96595 1.96707 1.97272 1.99315 2.00214 2.00715 2.01096 2.01236 2.02844 2.03640 2.04261 2.05993 2.06612 2.08200 2.08803 2.10331 2.11049 2.12698 2.14586 2.15571 2.16986 2.18626 2.19946 2.21519 2.22302 2.24074 2.24762 2.24978 2.26513 2.27454 2.28200 2.29348 2.29532 2.30078 2.31019 2.32644 2.33309 2.33852 2.36357 2.38460 2.41105 2.42203 2.44229 2.44862 2.46662 2.47733 2.49470 2.51782 2.55582 2.58389 2.60291 2.61558 2.63824 2.64851 2.66364 2.68397 2.69727 2.70559 2.71595 2.72778 2.73954 2.75137 2.75842 2.76246 2.77137 2.77418 2.77657 2.78236 2.78905 2.79623 2.83584 2.84634 2.85261 2.86661 2.87361 2.87550 2.88279 2.89425 2.90077 2.90504 2.92991 2.94337 2.94901 2.95436 2.96026 2.97085 2.97358 2.99481 3.02071 3.06661 3.07822 3.08505 3.09584 3.12450 3.12576 3.15353 3.16250 3.17083 3.18052 3.19348 3.20915 3.23345 3.24376 3.27738 3.29535 3.32701 3.34264 3.35499 3.35702 3.36424 3.38486 3.39096 3.41551 3.47236 3.53398 3.53877 3.54261 3.57432 3.58738 3.62802 3.63367 3.66336 3.67842 3.68894 3.70241 3.72723 3.73130 3.73601 3.74926 3.75357 3.75691 3.76158 3.76937 3.77151 3.77810 3.78081 3.78587 3.79164 3.79684 3.80331 3.81634 3.82809 3.85665 3.86739 3.87194 3.88160 3.89754 3.90547 3.90641 3.91635 3.93816 3.97032 3.97360 3.97697 3.97941 3.99625 4.00324 4.02214 4.03403 4.06169 4.07542 4.08564 4.11807 4.12239 4.12499 4.12862 4.13003 4.13026 4.19574 4.21241 4.23282 4.25828 4.27710 4.60660 4.70357 4.76295 4.82419 4.83272 4.84951 4.85915 4.86235 4.88223 4.89068 4.93079 4.94124 4.96174 4.97871 5.06370 5.08191 5.16762 5.17700 5.26277 5.34159 5.40551 5.75280 5.79486 5.83792 6.29875 6.31298 6.31502 6.31973 6.33745 6.34504 6.35227 6.36177 6.36869 6.38170 6.39286 6.40927 6.42150 6.44936 6.45360 6.46307 6.46915 6.47221 6.48449 6.58886 6.64480 6.73241 6.76127 6.76842 6.77297 6.79934 6.81941 9.81726 9.84525 23.45094 23.50145 23.51372 23.59917 23.73192 23.85240 23.85890 23.87337 23.87464 23.92821 23.96592 24.01159 24.03462 24.08166 24.09008 24.13108 24.19630 25.88505 25.89921 26.27474 26.35638 26.68191 26.85930 35.59965 35.66098 49.94243 50.00476 50.03185 66.73931 66.75024 66.77474 66.78484 66.78891 66.79067 66.79915 66.80857 66.82704 215.81773 215.84967 1-A. 8.7301 -1.5089 1.7512 9.0310 -114.6032 -211.5563 -200.4469 -16.8026 -8.2701 6.0292 60.9323 -36.0208 -24.9114 -16.8026 -8.2701 6.0292 685.9308 2.3714 1.6692 -48.7374 -68.9937 122.2820 -60.2597 9.2000 -6.5236 7.4078 -19983.0260 -2668.6672 -762.2325 -703.5282 -449.6308 43.2092 36.0402 -8.6265 28.8937 -5229.1747 -4870.5360 -588.3612 200.4881 -6.0672 8.2603 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 522.0851287999997 AuxInfo=1/0/N:17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;1;2;3;4;5;6;7;8;9;10;11;15;16;12;13;14;34;35;36;37;38;39;40/rA:40nCl0Cl0F0F0F0F0F0F0F0F0F0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.1034,-2.3745,-1.5544;2.5747,2.4402,.9721;5.9987,-1.3873,-.9619;4.2624,-.0218,1.8135;4.0316,-1.9343,.8192;6.2514,1.6335,.8668;5.833,1.3332,-1.2477;7.731,.6924,-.4231;-.7353,-1.93,-1.0478;-6.3078,2.2351,-.3294;-6.4768,-2.4542,.2449;3.5996,-.0526,-.3506;-2.4029,1.8404,1.5967;-4.2457,-1.051,-.7406;-1.9766,.1064,.1427;-4.1629,.7078,.722;5.8607,-.6056,.1688;4.3877,-.6358,.6046;2.2213,-.0166,-.1602;-.581,.1325,.0845;6.412,.7894,-.1652;1.4187,-1.0353,-.686;1.6078,1.0867,.4312;.0426,-.9496,-.5458;.2269,1.1652,.5642;-2.7792,.938,.8597;-6.3145,-.112,-.0434;-4.8242,-.2034,-.0663;-7.0173,1.0865,-.1956;-7.098,-1.2655,.0719;-8.3964,1.159,-.2405;-8.4796,-1.2455,.0497;-9.1252,-.0212,-.113;6.4607,-1.0238,.9786;-.2188,2.0312,1.0248;-2.4601,-.6195,-.388;-4.7159,1.3552,1.2724;-8.8766,2.1193,-.3753;-9.0275,-2.1721,.1598;-10.2071,.0132,-.14; 0.000000 5.457696 0.000000 4.061935 5.487622 0.000000 4.641022 3.101214 3.547089 0.000000 3.089671 4.613225 2.709462 2.167796 0.000000 6.255645 3.765669 3.540273 2.755471 4.202324 0.000000 5.267882 4.095042 2.740501 3.697754 4.265407 2.176361 0.000000 6.508179 5.620433 2.759811 4.188549 4.704173 2.176886 2.166385 0.000000 2.917555 5.842495 6.756373 6.066689 5.119434 8.073356 7.336916 8.885162 0.000000 9.669360 8.979691 12.844154 11.018827 11.207400 12.630424 12.208800 14.123660 6.994102 0.000000 8.767157 10.315664 12.579054 11.122352 10.536869 13.382978 12.965410 14.567422 5.908526 4.727344 0.000000 3.013084 3.002362 2.812627 2.263524 2.257401 3.370129 2.777272 4.198737 4.775104 10.168102 10.375700 0.000000 6.928288 5.052309 9.356877 6.923906 7.500323 8.687493 8.727925 10.396806 4.898024 4.371995 6.071902 6.588251 0.000000 6.536441 7.851099 10.252355 8.942619 8.469176 10.953588 10.369254 12.107161 3.631861 3.901217 2.813852 7.918181 4.149622 0.000000 5.067678 5.181598 8.188856 6.460128 6.381270 8.399861 8.026693 9.741786 2.665579 4.849048 5.178661 5.600240 2.302755 2.696025 0.000000 7.344977 6.961267 10.511120 8.526995 8.610446 10.456438 10.207268 11.948968 4.673209 2.835230 3.947106 7.873060 2.268459 2.288914 2.340320 0.000000 4.496167 4.551926 1.381476 2.366478 2.352430 2.377797 2.401331 2.352387 6.836703 12.505587 12.475395 2.384989 8.735449 10.156993 7.869616 10.124398 0.000000 3.592027 3.589401 2.369359 1.361632 1.363454 2.948237 3.065389 3.741410 5.536295 11.113450 11.021501 1.368837 7.295756 8.747482 6.424113 8.656363 1.536348 0.000000 2.741776 2.728158 4.097658 2.839266 2.813173 4.474391 4.006142 5.561448 3.631819 8.822904 9.042213 1.391890 5.283712 6.574849 4.210585 6.485412 3.701421 2.379463 0.000000 4.022043 4.008991 6.833569 5.145063 5.107569 7.039029 6.660018 8.346364 2.357923 6.114608 6.440214 4.207263 2.919410 3.938448 1.397053 3.683382 6.484389 5.054620 2.816888 0.000000 5.523026 4.329365 2.354448 3.032143 3.748849 1.342942 1.342660 1.347539 7.697874 12.802721 13.296950 2.941584 9.050433 10.830721 8.421983 10.612356 1.536763 2.592550 4.267526 7.028224 0.000000 1.736788 4.020512 4.601826 3.919314 3.146603 5.734931 5.040939 6.549812 2.360298 8.397678 8.075775 2.415445 5.299485 5.664693 3.676717 6.014552 4.543841 3.261965 1.399387 2.440513 5.341679 0.000000 4.020956 1.749081 5.228899 3.191582 3.892509 4.695952 4.553148 6.195084 4.096140 8.034583 8.828006 2.424135 4.244069 6.340897 3.727273 5.790484 4.584714 3.274901 1.394039 2.412861 4.850144 2.405567 0.000000 2.700836 4.495146 5.986685 4.922768 4.329543 6.871551 6.263586 7.862821 1.348445 7.107490 6.737275 3.673546 4.284236 4.293920 2.380402 4.694707 5.871894 4.505795 2.401212 1.398932 6.613482 1.385882 2.747934 0.000000 4.531988 2.702572 6.492899 4.388022 4.913999 6.050261 5.893942 7.583528 3.620073 6.681756 7.625089 3.700642 2.904801 5.159329 2.480811 4.416447 5.918722 4.534044 2.428726 1.396240 6.239225 2.797386 1.389501 2.395517 0.000000 6.374985 5.561805 9.261628 7.170462 7.391817 9.057430 8.875086 10.591123 4.005249 3.942982 5.055387 6.567764 1.224421 2.944077 1.360092 1.409455 8.803873 7.342165 5.191947 2.466159 9.249369 4.889326 4.410449 3.674381 3.029196 0.000000 8.846575 9.303893 12.413081 10.739004 10.540654 12.719194 12.292239 14.073659 5.953265 2.364500 2.365408 9.918987 4.669354 2.376418 4.347330 2.426328 12.186989 10.734586 8.537057 5.740084 12.758909 7.814532 8.026528 6.431634 6.692577 3.796855 0.000000 7.410809 7.925339 10.924299 9.280812 9.066739 11.265696 10.832024 12.592262 4.545810 2.866401 2.809614 8.429968 3.578526 1.227917 2.872034 1.374373 10.695067 9.246489 7.048597 4.259160 11.280421 6.328522 6.579014 4.946987 5.271146 2.518391 1.493199 0.000000 9.849411 9.757116 13.271123 11.510649 11.499208 13.322398 12.895573 14.755316 7.020635 1.356612 3.608731 10.678898 5.007321 3.542232 5.146164 3.022002 12.993734 11.562020 9.304204 6.512586 13.432545 8.712497 8.647825 7.355930 7.284342 4.369942 1.397731 2.547522 0.000000 9.409584 10.397288 13.138030 11.560219 11.174682 13.683724 13.255354 14.965939 6.494593 3.611014 1.352376 10.774411 5.832345 2.973484 5.302423 3.595988 12.975829 11.515317 9.405434 6.665244 13.667418 8.553443 9.025167 7.174204 7.733405 4.912014 1.399156 2.513400 2.368551 0.000000 11.156023 11.112005 14.636370 12.878585 12.850907 14.697298 14.266018 16.135217 8.299797 2.351187 4.120160 12.057507 6.305727 4.728861 6.516764 4.364881 14.371684 12.937127 10.682834 7.889197 14.813167 10.067222 10.027007 8.703768 8.660792 5.728149 2.447200 3.827093 1.381773 2.767934 0.000000 10.763193 11.688956 14.514269 12.921528 12.553695 15.031941 14.600722 16.332877 7.851565 4.120028 2.347393 12.144497 6.988747 4.311343 6.642627 4.785463 14.354993 12.893677 10.773190 8.017907 15.031457 9.927769 10.360515 8.548035 9.048724 6.157726 2.445604 3.802737 2.763482 1.381876 2.423356 0.000000 11.562744 12.005175 15.209229 13.525520 13.327803 15.496467 15.062187 16.874225 8.654988 3.616030 3.614102 12.727065 7.181861 5.026312 7.154315 5.084593 14.999936 13.545947 11.346582 8.547869 15.558420 10.608047 10.803807 9.224848 9.451413 6.491370 2.813085 4.305094 2.382756 2.385782 1.392979 1.393612 0.000000 5.217907 5.205743 2.027515 2.556053 2.599036 2.667866 3.302346 2.554186 7.530542 13.242542 13.036952 3.300865 9.335304 10.843580 8.553595 10.766844 1.091109 2.141838 4.503744 7.191776 2.144319 5.309664 5.320136 6.597052 6.619889 9.446624 12.848348 11.362843 13.692570 13.591119 15.065956 14.970731 15.656213 0.000000 5.608494 2.823789 7.368254 4.991813 5.816649 6.484409 6.501978 8.190807 4.500441 6.241086 7.738808 4.562291 2.265713 5.369593 2.751889 4.171220 6.681773 5.339468 3.398793 2.149569 6.850244 3.874491 2.140360 3.379412 1.077423 2.788913 6.549165 5.233909 6.971395 7.687619 8.320721 8.940218 9.210382 7.345119 0.000000 5.026523 6.046615 8.512997 7.099036 6.732636 9.085311 8.563168 10.275352 2.264476 4.791335 4.460927 6.086298 3.161321 1.870492 1.021011 2.427616 8.339433 6.919458 4.725561 2.078437 8.986053 3.912401 4.486746 2.529311 3.363406 2.021046 3.902841 2.421917 4.869809 4.705161 6.198714 6.067683 6.697538 9.033932 3.747826 0.000000 8.270624 7.376994 11.283429 9.099359 9.356485 10.978363 10.845713 12.579350 5.658702 2.423680 4.320591 8.588538 2.385541 3.172145 3.215448 1.013812 10.813239 9.342679 7.215111 4.472478 11.234592 6.868933 6.385066 5.591111 4.996915 2.023593 2.537598 2.057371 2.742860 3.739436 3.984144 4.735353 4.822440 11.430709 4.554330 3.427060 0.000000 11.922392 11.534751 15.294277 13.491024 13.582298 15.186714 14.756348 16.668880 9.117570 2.571806 5.201944 12.663824 6.773170 5.623943 7.206205 5.041317 14.996930 13.582808 11.303555 8.542555 15.347728 10.772195 10.565965 9.433900 9.201463 6.332315 3.413692 4.680981 2.134465 3.849641 1.082060 3.414632 2.170781 15.714426 8.770688 6.976533 4.539841 0.000000 11.263944 12.511796 15.088478 13.563955 13.077912 15.761673 15.333049 17.011624 8.383214 5.201897 2.567717 12.813925 7.877299 4.993312 7.409948 5.681061 14.970385 13.510273 11.457911 8.755583 15.724326 10.541870 11.126758 9.179275 9.846154 7.014571 3.412611 4.647012 3.845305 2.133725 3.413930 1.082150 2.170322 15.552294 9.798459 6.770607 5.680662 4.327241 0.000000 12.619387 13.057605 16.286958 14.600798 14.403208 16.568723 16.132339 17.953217 9.711615 4.491883 4.489039 13.808427 8.201284 6.085306 8.235844 6.144706 16.082633 14.628204 12.428392 9.629419 16.637192 11.685710 11.877331 10.302774 10.521021 7.551669 3.895828 5.387702 3.366031 3.368426 2.145120 2.145841 1.082743 16.737409 10.256442 7.776696 5.826576 2.502200 2.501380 0.000000 C17H7Cl2F9N2O3 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 0 522.0851287999997 AuxInfo=1/0/N:17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;1;2;3;4;5;6;7;8;9;10;11;15;16;12;13;14;34;35;36;37;38;39;40/rA:40nCl0Cl0F0F0F0F0F0F0F0F0F0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.1726,2.7867,-.6807;-2.7071,-2.587,.1091;-6.0804,1.7083,-.4251;-4.3589,-.5223,1.7296;-4.103,1.6086,1.4245;-6.3724,-1.7447,.2998;-5.9531,-.7653,-1.598;-7.8407,-.4103,-.596;.6604,2.1635,-.3675;6.1753,-2.0743,-1.1053;6.4107,2.1565,.9906;-3.6992,.2162,-.3058;2.2793,-2.2915,.8667;4.1587,1.1879,-.3907;1.8751,-.1681,.0726;4.0537,-.9552,.4062;-5.9515,.5942,.3814;-4.4776,.4594,.7935;-2.3212,.1016,-.1466;.4791,-.1557,.0177;-6.5227,-.604,-.3929;-1.5053,1.2267,-.3097;-1.7223,-1.1431,.0417;-.1303,1.082,-.2143;-.3424,-1.2788,.1326;2.6671,-1.2005,.4683;6.2152,.0448,-.0571;4.7264,.1574,-.0393;6.901,-1.0442,-.6024;7.015,1.0847,.4294;8.2789,-1.1151,-.6773;8.3961,1.0557,.3933;9.0243,-.0534,-.1701;-6.5443,.7276,1.2877;.0919,-2.2541,.2773;2.3678,.6866,-.1903;4.5984,-1.7554,.7074;8.7454,-1.9823,-1.1259;8.9571,1.8864,.8011;10.1056,-.0906,-.2137; 0.3356712 0.0379512 0.0353840 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= 744 744 744 744 744 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= 784 RedAO= T EigKep= 1.13D-06 NBF= 784 NBsUse= 781 1.00D-06 EigRej= 8.64D-07 NBFU= 781 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= 741 739 739 741 741 MxSgAt= 40 MxSgA2= 40. 1 3.43470237e+00 -5.93644157e-01 6.88979850e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 17 17 9 9 9 9 9 9 9 9 9 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.005992048 -0.011917575 -0.007725042 0.006762597 0.012329016 0.004725321 0.003158115 -0.004874378 -0.007826971 -0.001105611 0.005487508 0.013008836 -0.000129417 -0.014716208 0.001550651 -0.002664911 0.005274520 0.010862925 -0.005494985 0.004684429 -0.010040306 0.013150296 -0.000255418 -0.001697792 -0.010562925 -0.009103895 -0.004591123 0.007480755 0.012927007 -0.003656161 0.006106002 -0.013805294 0.003345437 0.010021713 0.004307021 -0.008171111 0.005803680 0.010988755 0.012557981 0.007655667 -0.010630115 -0.010771362 -0.000807760 -0.002810211 -0.003161966 -0.003504410 0.002654421 0.002842096 0.001608629 -0.001998245 0.005631764 0.003708775 0.003754292 -0.003797723 -0.008858832 -0.000410085 0.001928949 0.002741345 0.001179546 -0.000428699 -0.002102479 -0.004462524 0.001503988 -0.001640248 0.003133954 0.001068172 -0.004919215 -0.002629046 -0.002282500 0.002990013 0.004820958 0.003224805 -0.001378599 0.004020242 0.002566798 -0.001713976 -0.004150172 -0.004526780 0.002159687 -0.000477502 -0.000827690 -0.008377209 0.004230772 0.004979354 -0.006082959 -0.006166123 0.002930409 -0.005344506 0.007292314 -0.001780075 -0.002650430 0.004346137 -0.001251438 -0.003146395 -0.003989324 0.001291533 -0.005134526 0.000463059 0.000261444 -0.001337523 0.001589122 -0.000928840 -0.001323245 -0.000353430 0.000115756 -0.001149839 -0.001747553 -0.001107361 -0.000076270 0.001106714 0.000275126 0.000826435 0.000997098 -0.000401433 0.000700695 -0.001201018 0.000305217 -0.001360181 0.000111232 -0.000002191 0.014716208 0.005568695 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2806.85711170014 -2806.85711355409 -0.000001853956 -2806.85711355476 -0.000000000669 -2806.85711357056 -0.000000015795 -2806.85711357163 -0.000000001072 -2806.85711357189 -0.000000000263 -2806.85711357200 -0.000000000109 -2806.85711357156 0.000000000437 -2806.85711357197 -0.000000000405 -2806.85711357 9 2.798536805294e+03 -1.435815187582e+04 4.890657647829e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414227834 LenY= 1413559528 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) PT249562.800S Tue Sep 3 03:42:13 2024 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 Cl F F F F F F F F F O O O N N C C C C C C C C C C C C C C C C C H H H H H H H 0.382458 0.357403 -0.113538 -0.055534 -0.075113 -0.086826 -0.082762 -0.120906 -0.165354 -0.161440 -0.169739 0.071434 -0.451394 -0.377099 -0.262389 -0.200528 -0.150439 -0.370736 -1.432737 -0.127082 0.419199 0.486604 0.894894 -0.553813 0.162192 0.484786 1.824405 -0.305891 -1.114900 -0.706184 0.254735 0.274045 -0.365442 0.307971 0.203754 0.375215 0.399940 0.180822 0.180645 0.189344 -0.00000 -101.58137 -101.57269 -24.73981 -24.73715 -24.73640 -24.72756 -24.72601 -24.72500 -24.71672 -24.71395 -24.71082 -19.21211 -19.14017 -19.12594 -14.38345 -14.37856 -10.45890 -10.43643 -10.34368 -10.32982 -10.31681 -10.29579 -10.29049 -10.28957 -10.28248 -10.27361 -10.26698 -10.26409 -10.22254 -10.20900 -10.20402 -10.19513 -10.19468 -9.49588 -9.48737 -7.26101 -7.25228 -7.25052 -7.24993 -7.24210 -7.24158 -1.34779 -1.31269 -1.26584 -1.26190 -1.25640 -1.25338 -1.25171 -1.25091 -1.24123 -1.13063 -1.10290 -1.08018 -0.98171 -0.95722 -0.93059 -0.90029 -0.89510 -0.85184 -0.84371 -0.80259 -0.78892 -0.77614 -0.76390 -0.74401 -0.71296 -0.69389 -0.67584 -0.65425 -0.65344 -0.64462 -0.63675 -0.63189 -0.62614 -0.62335 -0.60595 -0.60194 -0.59656 -0.58734 -0.57793 -0.56495 -0.55660 -0.55042 -0.54053 -0.53694 -0.52383 -0.51178 -0.51158 -0.50519 -0.50018 -0.49859 -0.49728 -0.49057 -0.48694 -0.48543 -0.48062 -0.47822 -0.47690 -0.47317 -0.46988 -0.46437 -0.46258 -0.45974 -0.45873 -0.45691 -0.45070 -0.44210 -0.44003 -0.43788 -0.43447 -0.41505 -0.41183 -0.41068 -0.40073 -0.39690 -0.38905 -0.38856 -0.38417 -0.37790 -0.37124 -0.36944 -0.34375 -0.33431 -0.32264 -0.31944 -0.31420 -0.30751 -0.28264 -0.27024 -0.26934 -0.25481 -0.07687 -0.04980 -0.04194 -0.03272 -0.02672 -0.01029 -0.00207 -0.00031 0.00787 0.00977 0.01815 0.02330 0.02503 0.03079 0.03343 0.03476 0.03868 0.04160 0.04588 0.04853 0.05075 0.05637 0.05799 0.06160 0.06227 0.06841 0.07035 0.07423 0.07722 0.08047 0.08317 0.08793 0.08917 0.09222 0.09316 0.09912 0.09969 0.10341 0.10877 0.11244 0.11363 0.11582 0.11722 0.11868 0.12164 0.12360 0.12612 0.12683 0.13055 0.13697 0.13893 0.14022 0.14164 0.14383 0.15070 0.15189 0.15229 0.15319 0.15733 0.16059 0.16262 0.16673 0.16860 0.17309 0.17496 0.17559 0.17779 0.18040 0.18413 0.18549 0.18818 0.18960 0.19189 0.19381 0.19760 0.19869 0.20086 0.20251 0.20634 0.20725 0.21315 0.21631 0.22035 0.22146 0.22365 0.22706 0.22878 0.23133 0.23340 0.23490 0.23722 0.24147 0.24226 0.24328 0.24716 0.24871 0.25308 0.25687 0.25913 0.26273 0.26604 0.26676 0.26816 0.26917 0.27507 0.27739 0.27916 0.28143 0.28551 0.28887 0.29006 0.29374 0.30072 0.30467 0.30538 0.30741 0.30944 0.30977 0.31701 0.32128 0.32227 0.32261 0.32566 0.32904 0.33040 0.33210 0.33450 0.34243 0.34461 0.34605 0.34661 0.34708 0.35284 0.35506 0.35639 0.35856 0.36112 0.36703 0.36862 0.37323 0.37693 0.37813 0.38080 0.38259 0.38746 0.38968 0.39338 0.39754 0.40101 0.40453 0.40960 0.41390 0.41666 0.41901 0.42205 0.42722 0.43308 0.43391 0.43778 0.43934 0.44606 0.45045 0.45817 0.46096 0.46594 0.46749 0.47537 0.47961 0.48224 0.48740 0.49136 0.49633 0.50114 0.50502 0.50603 0.51415 0.51900 0.52304 0.52637 0.52910 0.53766 0.54593 0.55027 0.55762 0.56288 0.57048 0.57249 0.58102 0.58733 0.59255 0.59855 0.60055 0.60871 0.61177 0.61581 0.62095 0.62520 0.62609 0.63262 0.63472 0.63899 0.64767 0.64872 0.66075 0.66778 0.67303 0.67840 0.68620 0.69019 0.69884 0.70137 0.70405 0.70461 0.71068 0.71183 0.71519 0.71730 0.72352 0.73109 0.74125 0.75182 0.75261 0.75705 0.76133 0.76936 0.78105 0.78493 0.80379 0.81234 0.81928 0.82895 0.83511 0.83769 0.84107 0.84782 0.85390 0.86224 0.87099 0.87140 0.87865 0.88791 0.89152 0.89329 0.90517 0.91101 0.91563 0.92033 0.92368 0.92634 0.93707 0.93963 0.95088 0.95702 0.96149 0.96780 0.97927 0.98502 0.99943 1.00517 1.01034 1.01325 1.01622 1.02489 1.02980 1.03303 1.04558 1.04990 1.05250 1.06209 1.07006 1.08135 1.08346 1.09276 1.11711 1.12351 1.13509 1.14355 1.15413 1.16122 1.16633 1.16921 1.17780 1.18573 1.19123 1.19182 1.19794 1.21217 1.21463 1.21983 1.23476 1.24492 1.25202 1.26015 1.27198 1.27360 1.28367 1.29059 1.29223 1.30546 1.31607 1.33145 1.34051 1.34946 1.35966 1.36619 1.37798 1.38250 1.39358 1.39908 1.40572 1.40980 1.42500 1.42890 1.43065 1.43125 1.43263 1.43771 1.43872 1.44127 1.45234 1.45819 1.46542 1.46988 1.47177 1.47792 1.48749 1.49810 1.50321 1.50991 1.51745 1.52057 1.52507 1.53152 1.53576 1.53927 1.54214 1.55332 1.55597 1.55792 1.56503 1.56960 1.57623 1.58062 1.58337 1.59488 1.59821 1.61065 1.62529 1.62909 1.63599 1.64210 1.64603 1.65001 1.65438 1.66480 1.67802 1.69776 1.70905 1.72697 1.73652 1.74179 1.74410 1.75156 1.76693 1.76974 1.77955 1.78192 1.78823 1.79820 1.80959 1.82089 1.82610 1.84165 1.84542 1.85802 1.86404 1.87657 1.88457 1.88925 1.89477 1.89625 1.90143 1.92588 1.93732 1.94854 1.95483 1.96065 1.97082 1.97848 1.99118 1.99450 1.99888 2.00853 2.02298 2.03200 2.03827 2.05092 2.05848 2.07074 2.08168 2.09442 2.10938 2.11853 2.14185 2.14684 2.15156 2.16614 2.17571 2.20794 2.21698 2.23272 2.23801 2.24519 2.26427 2.26848 2.27794 2.28633 2.28829 2.29309 2.30779 2.31886 2.32030 2.32533 2.36409 2.37266 2.40132 2.41034 2.43947 2.44570 2.44815 2.47918 2.48134 2.49903 2.53402 2.56552 2.58704 2.60649 2.62612 2.64635 2.65255 2.68136 2.69314 2.69327 2.70625 2.72328 2.73323 2.74317 2.75051 2.75520 2.75963 2.76450 2.76881 2.77910 2.78344 2.78524 2.81685 2.82799 2.83825 2.85827 2.86080 2.86579 2.87275 2.87698 2.88835 2.90361 2.91784 2.92570 2.93022 2.93749 2.94434 2.94913 2.96035 2.97508 3.00187 3.05960 3.06948 3.07172 3.07625 3.09413 3.10067 3.12677 3.14144 3.15538 3.16132 3.16783 3.17619 3.21203 3.22485 3.25547 3.26680 3.31033 3.31606 3.33608 3.33633 3.34415 3.37195 3.37696 3.39329 3.45122 3.52154 3.52731 3.52768 3.56598 3.57201 3.60826 3.61905 3.64280 3.65969 3.69007 3.69841 3.72722 3.73274 3.73568 3.75125 3.75388 3.75708 3.75833 3.76873 3.77441 3.77564 3.77734 3.78267 3.78302 3.78626 3.79878 3.81518 3.82063 3.84820 3.85250 3.85929 3.87282 3.87727 3.88689 3.89352 3.90636 3.92708 3.95325 3.95848 3.95926 3.96276 3.98006 3.99749 4.00234 4.02648 4.04600 4.05885 4.06957 4.09513 4.09708 4.10449 4.10496 4.11187 4.12247 4.16930 4.18642 4.20944 4.24114 4.28423 4.58707 4.68070 4.73731 4.80698 4.81324 4.83357 4.84370 4.84736 4.86371 4.88591 4.91418 4.92042 4.93492 4.96480 5.05487 5.06895 5.16672 5.17325 5.26243 5.32667 5.38204 5.74582 5.75976 5.83050 6.29476 6.30763 6.30931 6.31989 6.33764 6.34322 6.34706 6.36228 6.36636 6.37351 6.38470 6.40280 6.41127 6.44651 6.44723 6.46106 6.46632 6.47369 6.48741 6.57409 6.62652 6.70702 6.73483 6.74447 6.75017 6.77429 6.79152 9.81072 9.81711 23.43607 23.47323 23.50762 23.57271 23.72007 23.82655 23.82901 23.84326 23.84535 23.90513 23.94731 23.98085 24.00374 24.02878 24.07173 24.10407 24.16925 25.87717 25.88502 26.26778 26.30971 26.64000 26.83154 35.58840 35.64829 49.92485 49.99771 50.01988 66.73585 66.74468 66.76902 66.77735 66.78503 66.78644 66.79442 66.80310 66.82635 215.81136 215.81733 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 Cl F F F F F F F F F O O O N N C C C C C C C C C C C C C C C C C H H H H H H H 0.367578 0.413344 -0.107756 -0.063788 -0.076288 -0.089661 -0.090493 -0.126706 -0.173783 -0.171551 -0.178252 0.101147 -0.451679 -0.399991 -0.311418 -0.239632 -0.210975 -0.387561 -1.542832 -0.235727 0.466896 0.866837 0.548024 -0.355926 0.117429 0.528262 2.247430 -0.238577 -1.262039 -1.006521 0.285987 0.300758 -0.393562 0.310665 0.211478 0.390673 0.396130 0.184188 0.184101 0.193790 -0.00000 3.78537982e+00 -4.91613810e-01 6.20826590e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 9.6215 -1.2496 1.5780 9.8298 -107.4539 -214.7973 -199.9465 -13.8486 -11.1156 5.0472 66.6120 -40.7314 -25.8806 -13.8486 -11.1156 5.0472 792.1830 13.9183 0.9806 -54.3416 -46.8319 93.8010 -57.8144 8.3108 -6.9060 2.9939 -19739.3127 -2794.7113 -692.6115 -486.7236 -681.1477 41.8428 32.9052 7.9953 24.7484 -5354.4930 -5002.6992 -588.1658 184.7296 1.1861 -5.8520 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -2806.8571136 1.795E-9 5.646E-6 49.8715282,-27.0532106,-22.8183177,-11.3940849,4.3549763,-6.3016828 C01 [X(C17H7Cl2F9N2O3)] -3.7874203 0.204964 0.7547501 0.000001499 -0.000006494 0.000007390 0.000003298 0.000005368 -0.000006621 0.000000319 -0.000004168 0.000000796 0.000000733 0.000001788 -0.000008818 -0.000002756 -0.000002487 0.000004223 0.000000682 0.000005538 -0.000001812 -0.000000743 -0.000002692 -0.000007628 -0.000002681 0.000000011 -0.000002496 -0.000001951 -0.000005194 0.000004681 0.000005686 0.000008339 -0.000007432 0.000008399 -0.000013134 0.000010966 0.000003084 -0.000000261 -0.000006169 -0.000003442 -0.000002535 -0.000005736 -0.000000457 -0.000004042 0.000004435 -0.000003523 0.000007902 -0.000010676 -0.000009381 -0.000001504 -0.000004966 0.000000286 0.000002736 0.000003210 0.000001536 0.000010641 0.000013728 -0.000007783 0.000001584 0.000004962 0.000001202 -0.000003474 0.000003880 0.000002444 -0.000007775 -0.000004530 -0.000001181 0.000000453 0.000002445 -0.000001113 -0.000005602 -0.000007247 0.000003979 0.000000171 0.000005039 -0.000000814 0.000002554 -0.000003692 0.000011588 0.000007361 0.000002328 -0.000006073 -0.000008415 0.000004516 0.000010494 0.000007718 0.000003074 -0.000004359 -0.000014961 -0.000002140 -0.000011514 0.000022342 0.000002116 -0.000000691 0.000000534 -0.000003934 0.000003377 -0.000005060 0.000005115 0.000000688 0.000001063 0.000001152 0.000000087 0.000002436 0.000001508 0.000000413 0.000002580 -0.000005666 -0.000000254 -0.000004757 0.000005420 -0.000000498 0.000004084 -0.000005041 -0.000000268 -0.000001990 -0.000005326 -0.000000340 0.000000506 0.000007863 0.000000028 -0.000001164 0.000001085 522.0851287999997 AuxInfo=1/0/N:17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;1;2;3;4;5;6;7;8;9;10;11;15;16;12;13;14;34;35;36;37;38;39;40/rA:40nCl0Cl0F0F0F0F0F0F0F0F0F0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.1034,-2.3745,-1.5544;2.5747,2.4402,.9721;5.9987,-1.3873,-.9619;4.2624,-.0218,1.8135;4.0316,-1.9343,.8192;6.2514,1.6335,.8668;5.833,1.3332,-1.2477;7.731,.6924,-.4231;-.7353,-1.93,-1.0478;-6.3078,2.2351,-.3294;-6.4768,-2.4542,.2449;3.5996,-.0526,-.3506;-2.4029,1.8404,1.5967;-4.2457,-1.051,-.7406;-1.9766,.1064,.1427;-4.1629,.7078,.722;5.8607,-.6056,.1688;4.3877,-.6358,.6046;2.2213,-.0166,-.1602;-.581,.1325,.0845;6.412,.7894,-.1652;1.4187,-1.0353,-.686;1.6078,1.0867,.4312;.0426,-.9496,-.5458;.2269,1.1652,.5642;-2.7792,.938,.8597;-6.3145,-.112,-.0434;-4.8242,-.2034,-.0663;-7.0173,1.0865,-.1956;-7.098,-1.2655,.0719;-8.3964,1.159,-.2405;-8.4796,-1.2455,.0497;-9.1252,-.0212,-.113;6.4607,-1.0238,.9786;-.2188,2.0312,1.0248;-2.4601,-.6195,-.388;-4.7159,1.3552,1.2724;-8.8766,2.1193,-.3753;-9.0275,-2.1721,.1597;-10.2071,.0132,-.14; Gaussian 16 GINC-DEPAZ15 ALCAMI Optimization Noviflumuron CONF2 water EM64L-G16RevC.01 114 C1[X(C17H7Cl2F9N2O3)] 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 0 522.0851287999997 AuxInfo=1/0/N:17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;1;2;3;4;5;6;7;8;9;10;11;15;16;12;13;14;34;35;36;37;38;39;40/rA:40nCl0Cl0F0F0F0F0F0F0F0F0F0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.1034,-2.3745,-1.5544;2.5747,2.4402,.9721;5.9987,-1.3873,-.9619;4.2624,-.0218,1.8135;4.0316,-1.9343,.8192;6.2514,1.6335,.8668;5.833,1.3332,-1.2477;7.731,.6924,-.4231;-.7353,-1.93,-1.0478;-6.3078,2.2351,-.3294;-6.4768,-2.4542,.2449;3.5996,-.0526,-.3506;-2.4029,1.8404,1.5967;-4.2457,-1.051,-.7406;-1.9766,.1064,.1427;-4.1629,.7078,.722;5.8607,-.6056,.1688;4.3877,-.6358,.6046;2.2213,-.0166,-.1602;-.581,.1325,.0845;6.412,.7894,-.1652;1.4187,-1.0353,-.686;1.6078,1.0867,.4312;.0426,-.9496,-.5458;.2269,1.1652,.5642;-2.7792,.938,.8597;-6.3145,-.112,-.0434;-4.8242,-.2034,-.0663;-7.0173,1.0865,-.1956;-7.098,-1.2655,.0719;-8.3964,1.159,-.2405;-8.4796,-1.2455,.0497;-9.1252,-.0212,-.113;6.4607,-1.0238,.9786;-.2188,2.0312,1.0248;-2.4601,-.6195,-.388;-4.7159,1.3552,1.2724;-8.8766,2.1193,-.3753;-9.0275,-2.1721,.1598;-10.2071,.0132,-.14; Optimization Noviflumuron CONF2 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 35 19 19 19 19 19 19 19 19 19 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 1 1 1 1 1 1 1 1 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 14.2400000 14.2400000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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: "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 1 2 3 4 5 6 7 8 9 10 11 12 12 13 14 15 15 15 16 16 16 17 17 17 19 19 20 20 22 23 25 27 27 27 29 30 31 31 32 32 33 22 23 17 18 18 21 21 21 24 29 30 18 19 26 28 20 26 36 26 28 37 18 21 34 22 23 24 25 24 25 35 28 29 30 31 32 33 38 33 39 40 1.7368 1.7491 1.3815 1.3616 1.3635 1.3429 1.3427 1.3475 1.3484 1.3566 1.3524 1.3688 1.3919 1.2244 1.2279 1.3971 1.3601 1.021 1.4095 1.3744 1.0138 1.5363 1.5368 1.0911 1.3994 1.394 1.3989 1.3962 1.3859 1.3895 1.0774 1.4932 1.3977 1.3992 1.3818 1.3819 1.393 1.0821 1.3936 1.0822 1.0827 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 18 20 20 26 26 26 28 3 3 3 18 18 21 4 4 4 5 5 12 12 12 22 15 15 24 6 6 6 7 7 8 1 1 19 2 2 19 9 9 20 20 20 23 13 13 15 28 28 29 14 14 16 10 10 27 11 11 27 29 29 33 30 30 33 31 31 32 12 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 19 26 36 36 28 37 37 18 21 34 21 34 34 5 12 17 12 17 17 22 23 23 24 25 25 7 8 17 8 17 17 19 24 24 19 25 25 20 22 22 23 35 35 15 16 16 29 30 30 16 27 27 27 31 31 27 32 32 33 38 38 33 39 39 32 40 40 119.0582 126.8734 117.6903 115.4233 129.5481 112.2161 118.1813 108.4731 107.4506 109.611 115.0496 108.0102 108.1733 105.4043 111.9894 109.3432 111.4192 108.2869 110.2256 119.8463 120.9488 118.8924 116.7207 125.2787 117.9671 108.2664 108.0174 111.1428 107.2761 112.843 109.1144 121.539 119.3211 119.1081 120.0262 118.4272 121.5082 118.2286 119.3516 122.4131 120.0277 120.1316 119.8345 125.9133 118.7498 115.3364 123.5442 120.6462 115.7419 123.0844 121.3885 115.5235 118.2812 118.3174 123.3911 118.5491 118.2962 123.1359 118.3475 119.5723 122.0799 118.5406 119.4872 121.9722 120.8358 119.575 119.5892 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 19 19 19 18 18 26 26 36 36 20 20 36 36 28 28 37 37 26 26 37 37 3 3 3 21 21 21 34 34 34 3 3 3 18 18 18 34 34 34 12 12 23 23 12 12 22 22 15 15 25 25 15 15 24 24 1 1 19 19 2 2 19 19 29 29 30 30 28 28 30 30 28 28 29 29 10 10 27 27 11 11 27 27 29 29 38 38 30 30 39 39 12 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 27 27 27 27 27 27 27 27 27 27 27 27 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 18 18 18 19 19 20 20 20 20 26 26 26 26 26 26 26 26 28 28 28 28 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 24 24 24 24 25 25 25 25 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 33 33 33 33 33 33 33 33 4 5 17 22 23 24 25 24 25 13 16 13 16 13 15 13 15 14 27 14 27 4 5 12 4 5 12 4 5 12 6 7 8 6 7 8 6 7 8 1 24 1 24 2 25 2 25 9 22 9 22 23 35 23 35 9 20 9 20 20 35 20 35 14 16 14 16 10 31 10 31 11 32 11 32 33 38 33 38 33 39 33 39 32 40 32 40 31 40 31 40 -59.9263 57.857 178.1044 -93.069 93.4222 170.0144 -12.1412 -8.6058 169.2386 -1.3376 178.9392 177.3096 -2.4135 177.7135 -2.5422 0.4903 -179.7654 4.9365 -175.7444 -177.98 1.3391 171.9033 57.5412 -64.5752 -67.7563 177.8816 55.7652 53.1715 -61.1906 176.693 176.8616 55.0207 -64.1256 55.9612 -65.8797 174.9741 -64.8775 173.2816 54.1353 1.162 -176.7716 174.804 -3.1296 -1.0974 176.6165 -174.6669 3.047 0.0306 179.0857 -177.977 1.0781 -179.0302 0.0618 -1.2103 177.8817 2.1768 -176.868 -179.8431 1.1121 176.9013 -2.1934 -0.848 -179.9427 -132.562 48.1064 44.3181 -135.0136 -2.1441 176.6635 -179.1643 -0.3567 4.0242 -177.5827 -178.8625 -0.4694 179.5355 -0.2785 0.7283 -179.0857 179.2752 -0.6197 0.8783 -179.0166 -0.2924 179.6732 179.5166 -0.5177 -0.4756 179.5587 179.4165 -0.5492 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00153 0.00386 0.00426 0.00542 0.00675 0.00730 0.00954 0.01157 0.01333 0.01481 0.01711 0.01737 0.01750 0.01835 0.02025 0.02113 0.02138 0.02294 0.02330 0.02466 0.02533 0.02664 0.02887 0.02920 0.03264 0.03365 0.03488 0.03649 0.04279 0.05022 0.05571 0.05841 0.06093 0.08128 0.08694 0.09599 0.10020 0.10364 0.10439 0.10973 0.11545 0.11978 0.13181 0.13778 0.14657 0.15747 0.16170 0.17353 0.17892 0.18295 0.18539 0.18789 0.19061 0.19493 0.19733 0.20020 0.20235 0.20334 0.20760 0.21339 0.21855 0.22155 0.22407 0.23253 0.24054 0.24170 0.24819 0.24893 0.25291 0.25812 0.26065 0.26847 0.28192 0.29675 0.30419 0.32003 0.32833 0.33069 0.33285 0.33346 0.33676 0.34332 0.35451 0.36116 0.36358 0.36430 0.36523 0.36855 0.37641 0.37987 0.38374 0.39546 0.40369 0.40858 0.41258 0.42051 0.42910 0.44270 0.45311 0.45756 0.45969 0.47045 0.47523 0.48244 0.48639 0.50359 0.50868 0.51974 0.52036 0.52614 0.56278 0.66790 0.76433 0.78381 Angle between quadratic step and forces= 73.12 degrees. 1 2 0.00037329 0.00000006 0.00000003 0.00000001 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 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 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 3.28205 3.30528 2.61061 2.57311 2.57655 2.53779 2.53726 2.54648 2.54819 2.56362 2.55562 2.58673 2.63029 2.31382 2.32043 2.64005 2.57020 1.92943 2.66348 2.59719 1.91583 2.90328 2.90406 2.06190 2.64446 2.63435 2.64360 2.63851 2.61894 2.62578 2.03604 2.82174 2.64133 2.64402 2.61117 2.61137 2.63235 2.04480 2.63354 2.04497 2.04609 2.07796 2.21436 2.05408 2.01452 2.26104 1.95854 2.06265 1.89321 1.87537 1.91307 2.00799 1.88513 1.88798 1.83965 1.95458 1.90840 1.94463 1.88996 1.92380 2.09171 2.11095 2.07506 2.03716 2.18653 2.05891 1.88960 1.88526 1.93981 1.87232 1.96948 1.90441 2.12126 2.08255 2.07883 2.09485 2.06695 2.12072 2.06348 2.08308 2.13651 2.09488 2.09669 2.09151 2.19760 2.07257 2.01300 2.15625 2.10567 2.02008 2.14823 2.11863 2.01627 2.06440 2.06503 2.15358 2.06907 2.06466 2.14913 2.06555 2.08693 2.13070 2.06892 2.08544 2.12882 2.10898 2.08698 2.08723 -1.04591 1.00979 3.10851 -1.62436 1.63053 2.96731 -0.21190 -0.15020 2.95377 -0.02335 3.12308 3.09464 -0.04212 3.10169 -0.04437 0.00856 -3.13750 0.08616 -3.06732 -3.10634 0.02337 3.00028 1.00428 -1.12705 -1.18257 3.10462 0.97329 0.92802 -1.06798 3.08387 3.08682 0.96029 -1.11920 0.97671 -1.14982 3.05387 -1.13233 3.02433 0.94484 0.02028 -3.08525 3.05091 -0.05462 -0.01915 3.08254 -3.04851 0.05318 0.00053 3.12564 -3.10628 0.01882 -3.12467 0.00108 -0.02112 3.10462 0.03799 -3.08693 -3.13885 0.01941 3.08751 -0.03828 -0.01480 -3.14059 -2.31364 0.83961 0.77350 -2.35643 -0.03742 3.08336 -3.12701 -0.00623 0.07024 -3.09940 -3.12174 -0.00819 3.13349 -0.00486 0.01271 -3.12564 3.12894 -0.01082 0.01533 -3.12443 -0.00510 3.13589 3.13316 -0.00904 -0.00830 3.13389 3.13141 -0.00958 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 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 -0.00001 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 0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 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 0.00001 0.00002 0.00001 -0.00004 0.00002 0.00002 0.00001 -0.00001 0.00001 0.00004 0.00005 0.00002 0.00002 -0.00002 0.00000 -0.00000 -0.00000 0.00000 0.00003 -0.00003 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00002 0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00003 -0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00000 -0.00001 -0.00002 0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00000 -0.00002 -0.00003 0.00003 -0.00001 0.00002 -0.00002 0.00000 -0.00001 -0.00000 0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00002 0.00002 -0.00000 0.00000 0.00000 -0.00001 -0.00024 -0.00023 -0.00025 0.00003 0.00005 -0.00033 -0.00043 0.00033 0.00024 0.00031 0.00024 -0.00035 -0.00041 0.00056 0.00061 0.00025 0.00031 -0.00022 -0.00023 0.00010 0.00009 -0.00006 -0.00007 -0.00005 -0.00007 -0.00008 -0.00006 -0.00006 -0.00007 -0.00005 -0.00016 -0.00015 -0.00015 -0.00015 -0.00014 -0.00015 -0.00016 -0.00015 -0.00015 0.00003 0.00002 0.00001 -0.00000 -0.00005 -0.00005 -0.00002 -0.00003 -0.00009 -0.00012 -0.00000 -0.00004 0.00010 0.00010 0.00001 0.00001 -0.00001 0.00003 -0.00000 0.00003 0.00002 0.00002 0.00002 0.00002 0.00016 0.00017 0.00010 0.00011 -0.00005 -0.00005 0.00001 0.00001 0.00005 0.00005 -0.00002 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00002 0.00001 -0.00004 0.00002 0.00002 0.00001 -0.00001 0.00001 0.00004 0.00005 0.00002 0.00002 -0.00002 0.00000 -0.00000 -0.00000 0.00000 0.00003 -0.00003 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00002 0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00003 -0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00000 -0.00001 -0.00002 0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00000 -0.00002 -0.00003 0.00003 -0.00001 0.00002 -0.00002 0.00000 -0.00001 -0.00000 0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00002 0.00002 -0.00000 0.00000 0.00000 -0.00001 -0.00024 -0.00023 -0.00025 0.00003 0.00005 -0.00033 -0.00043 0.00033 0.00024 0.00031 0.00024 -0.00035 -0.00041 0.00056 0.00061 0.00025 0.00031 -0.00022 -0.00023 0.00010 0.00009 -0.00006 -0.00007 -0.00005 -0.00007 -0.00008 -0.00006 -0.00006 -0.00007 -0.00005 -0.00016 -0.00015 -0.00015 -0.00015 -0.00014 -0.00015 -0.00016 -0.00015 -0.00015 0.00003 0.00002 0.00001 -0.00000 -0.00005 -0.00005 -0.00002 -0.00003 -0.00009 -0.00012 -0.00000 -0.00004 0.00010 0.00010 0.00001 0.00001 -0.00001 0.00003 -0.00000 0.00003 0.00002 0.00002 0.00002 0.00002 0.00016 0.00017 0.00010 0.00011 -0.00005 -0.00005 0.00001 0.00001 0.00005 0.00005 -0.00002 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 3.28206 3.30530 2.61062 2.57307 2.57657 2.53781 2.53727 2.54647 2.54820 2.56366 2.55567 2.58674 2.63031 2.31380 2.32043 2.64005 2.57020 1.92944 2.66352 2.59716 1.91583 2.90328 2.90405 2.06189 2.64446 2.63434 2.64360 2.63851 2.61893 2.62578 2.03604 2.82176 2.64131 2.64400 2.61117 2.61136 2.63235 2.04480 2.63355 2.04497 2.04609 2.07793 2.21435 2.05408 2.01451 2.26103 1.95856 2.06265 1.89322 1.87536 1.91307 2.00798 1.88513 1.88799 1.83966 1.95459 1.90841 1.94462 1.88996 1.92379 2.09169 2.11096 2.07507 2.03716 2.18652 2.05892 1.88960 1.88526 1.93981 1.87232 1.96947 1.90443 2.12126 2.08255 2.07882 2.09484 2.06695 2.12072 2.06348 2.08308 2.13651 2.09487 2.09670 2.09151 2.19762 2.07258 2.01298 2.15623 2.10570 2.02007 2.14825 2.11861 2.01627 2.06439 2.06503 2.15359 2.06905 2.06466 2.14915 2.06554 2.08694 2.13070 2.06891 2.08546 2.12881 2.10899 2.08698 2.08722 -1.04615 1.00956 3.10825 -1.62433 1.63058 2.96698 -0.21233 -0.14987 2.95401 -0.02304 3.12332 3.09429 -0.04254 3.10224 -0.04376 0.00881 -3.13719 0.08594 -3.06755 -3.10624 0.02346 3.00022 1.00421 -1.12710 -1.18264 3.10454 0.97323 0.92796 -1.06805 3.08383 3.08666 0.96014 -1.11935 0.97655 -1.14996 3.05373 -1.13248 3.02419 0.94469 0.02031 -3.08522 3.05091 -0.05462 -0.01920 3.08249 -3.04853 0.05315 0.00045 3.12551 -3.10629 0.01878 -3.12456 0.00118 -0.02111 3.10463 0.03798 -3.08690 -3.13886 0.01944 3.08753 -0.03826 -0.01478 -3.14057 -2.31348 0.83979 0.77359 -2.35633 -0.03747 3.08331 -3.12700 -0.00622 0.07028 -3.09935 -3.12175 -0.00820 3.13348 -0.00487 0.01271 -3.12564 3.12895 -0.01080 0.01533 -3.12442 -0.00511 3.13589 3.13316 -0.00903 -0.00830 3.13389 3.13141 -0.00959 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000003 0.001220 0.000373 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.061356e-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 1 2 3 4 5 6 7 8 9 10 11 12 12 13 14 15 15 15 16 16 16 17 17 17 19 19 20 20 22 23 25 27 27 27 29 30 31 31 32 32 33 22 23 17 18 18 21 21 21 24 29 30 18 19 26 28 20 26 36 26 28 37 18 21 34 22 23 24 25 24 25 35 28 29 30 31 32 33 38 33 39 40 1.7368 1.7491 1.3815 1.3616 1.3635 1.3429 1.3427 1.3475 1.3484 1.3566 1.3524 1.3688 1.3919 1.2244 1.2279 1.3971 1.3601 1.021 1.4095 1.3744 1.0138 1.5363 1.5368 1.0911 1.3994 1.394 1.3989 1.3962 1.3859 1.3895 1.0774 1.4932 1.3977 1.3992 1.3818 1.3819 1.393 1.0821 1.3936 1.0822 1.0827 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 20 20 26 26 26 28 3 3 3 18 18 21 4 4 4 5 5 12 12 12 22 15 15 24 6 6 6 7 7 8 1 1 19 2 2 19 9 9 20 20 20 23 13 13 15 28 28 29 14 14 16 10 10 27 11 11 27 29 29 33 30 30 33 31 31 32 12 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 19 26 36 36 28 37 37 18 21 34 21 34 34 5 12 17 12 17 17 22 23 23 24 25 25 7 8 17 8 17 17 19 24 24 19 25 25 20 22 22 23 35 35 15 16 16 29 30 30 16 27 27 27 31 31 27 32 32 33 38 38 33 39 39 32 40 40 119.0582 126.8734 117.6903 115.4233 129.5481 112.2161 118.1813 108.4731 107.4506 109.611 115.0496 108.0102 108.1733 105.4043 111.9894 109.3432 111.4192 108.2869 110.2256 119.8463 120.9488 118.8924 116.7207 125.2787 117.9671 108.2664 108.0174 111.1428 107.2761 112.843 109.1144 121.539 119.3211 119.1081 120.0262 118.4272 121.5082 118.2286 119.3516 122.4131 120.0277 120.1316 119.8345 125.9133 118.7498 115.3364 123.5442 120.6462 115.7419 123.0844 121.3885 115.5235 118.2812 118.3174 123.3911 118.5491 118.2962 123.1359 118.3475 119.5723 122.0799 118.5406 119.4872 121.9722 120.8358 119.575 119.5892 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 19 18 18 26 26 36 36 20 20 36 36 28 28 37 37 26 26 37 37 3 3 3 21 21 21 34 34 34 3 3 3 18 18 18 34 34 34 12 12 23 23 12 12 22 22 15 15 25 25 15 15 24 24 1 1 19 19 2 2 19 19 29 29 30 30 28 28 30 30 28 28 29 29 10 10 27 27 11 11 27 27 29 29 38 38 30 30 39 12 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 27 27 27 27 27 27 27 27 27 27 27 27 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 18 18 18 19 19 20 20 20 20 26 26 26 26 26 26 26 26 28 28 28 28 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 24 24 24 24 25 25 25 25 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 33 33 33 33 33 33 33 4 5 17 22 23 24 25 24 25 13 16 13 16 13 15 13 15 14 27 14 27 4 5 12 4 5 12 4 5 12 6 7 8 6 7 8 6 7 8 1 24 1 24 2 25 2 25 9 22 9 22 23 35 23 35 9 20 9 20 20 35 20 35 14 16 14 16 10 31 10 31 11 32 11 32 33 38 33 38 33 39 33 39 32 40 32 40 31 40 31 -59.9263 57.857 178.1044 -93.069 93.4222 170.0144 -12.1412 -8.6058 169.2386 -1.3376 178.9392 177.3096 -2.4135 177.7135 -2.5422 0.4903 -179.7654 4.9365 -175.7444 -177.98 1.3391 171.9033 57.5412 -64.5752 -67.7563 177.8816 55.7652 53.1715 -61.1906 176.693 176.8616 55.0207 -64.1256 55.9612 -65.8797 174.9741 -64.8775 173.2816 54.1353 1.162 -176.7716 174.804 -3.1296 -1.0974 176.6165 -174.6669 3.047 0.0306 179.0857 -177.977 1.0781 -179.0302 0.0618 -1.2103 177.8817 2.1768 -176.868 -179.8431 1.1121 176.9013 -2.1934 -0.848 -179.9427 -132.562 48.1064 44.3181 -135.0136 -2.1441 176.6635 -179.1643 -0.3567 4.0242 -177.5827 -178.8625 -0.4694 179.5355 -0.2785 0.7283 -179.0857 179.2752 -0.6197 0.8783 -179.0166 -0.2924 179.6732 179.5166 -0.5177 -0.4756 179.5587 179.4165 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 817 A 784 A 784 1278 817 131 131 3862.1274358507 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 -0.0480508935 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 5.457696 0.000000 4.061935 5.487622 0.000000 4.641022 3.101214 3.547089 0.000000 3.089671 4.613225 2.709462 2.167796 0.000000 6.255645 3.765669 3.540273 2.755471 4.202324 0.000000 5.267882 4.095042 2.740501 3.697754 4.265407 2.176361 0.000000 6.508179 5.620433 2.759811 4.188549 4.704173 2.176886 2.166385 0.000000 2.917555 5.842495 6.756373 6.066689 5.119434 8.073356 7.336916 8.885162 0.000000 9.669360 8.979691 12.844154 11.018827 11.207400 12.630424 12.208800 14.123660 6.994102 0.000000 8.767157 10.315664 12.579054 11.122352 10.536869 13.382978 12.965410 14.567422 5.908526 4.727344 0.000000 3.013084 3.002362 2.812627 2.263524 2.257401 3.370129 2.777272 4.198737 4.775104 10.168102 10.375700 0.000000 6.928288 5.052309 9.356877 6.923906 7.500323 8.687493 8.727925 10.396806 4.898024 4.371995 6.071902 6.588251 0.000000 6.536441 7.851099 10.252355 8.942619 8.469176 10.953588 10.369254 12.107161 3.631861 3.901217 2.813852 7.918181 4.149622 0.000000 5.067678 5.181598 8.188856 6.460128 6.381270 8.399861 8.026693 9.741786 2.665579 4.849048 5.178661 5.600240 2.302755 2.696025 0.000000 7.344977 6.961267 10.511120 8.526995 8.610446 10.456438 10.207268 11.948968 4.673209 2.835230 3.947106 7.873060 2.268459 2.288914 2.340320 0.000000 4.496167 4.551926 1.381476 2.366478 2.352430 2.377797 2.401331 2.352387 6.836703 12.505587 12.475395 2.384989 8.735449 10.156993 7.869616 10.124398 0.000000 3.592027 3.589401 2.369359 1.361632 1.363454 2.948237 3.065389 3.741410 5.536295 11.113450 11.021501 1.368837 7.295756 8.747482 6.424113 8.656363 1.536348 0.000000 2.741776 2.728158 4.097658 2.839266 2.813173 4.474391 4.006142 5.561448 3.631819 8.822904 9.042213 1.391890 5.283712 6.574849 4.210585 6.485412 3.701421 2.379463 0.000000 4.022043 4.008991 6.833569 5.145063 5.107569 7.039029 6.660018 8.346364 2.357923 6.114608 6.440214 4.207263 2.919410 3.938448 1.397053 3.683382 6.484389 5.054620 2.816888 0.000000 5.523026 4.329365 2.354448 3.032143 3.748849 1.342942 1.342660 1.347539 7.697874 12.802721 13.296950 2.941584 9.050433 10.830721 8.421983 10.612356 1.536763 2.592550 4.267526 7.028224 0.000000 1.736788 4.020512 4.601826 3.919314 3.146603 5.734931 5.040939 6.549812 2.360298 8.397678 8.075775 2.415445 5.299485 5.664693 3.676717 6.014552 4.543841 3.261965 1.399387 2.440513 5.341679 0.000000 4.020956 1.749081 5.228899 3.191582 3.892509 4.695952 4.553148 6.195084 4.096140 8.034583 8.828006 2.424135 4.244069 6.340897 3.727273 5.790484 4.584714 3.274901 1.394039 2.412861 4.850144 2.405567 0.000000 2.700836 4.495146 5.986685 4.922768 4.329543 6.871551 6.263586 7.862821 1.348445 7.107490 6.737275 3.673546 4.284236 4.293920 2.380402 4.694707 5.871894 4.505795 2.401212 1.398932 6.613482 1.385882 2.747934 0.000000 4.531988 2.702572 6.492899 4.388022 4.913999 6.050261 5.893942 7.583528 3.620073 6.681756 7.625089 3.700642 2.904801 5.159329 2.480811 4.416447 5.918722 4.534044 2.428726 1.396240 6.239225 2.797386 1.389501 2.395517 0.000000 6.374985 5.561805 9.261628 7.170462 7.391817 9.057430 8.875086 10.591123 4.005249 3.942982 5.055387 6.567764 1.224421 2.944077 1.360092 1.409455 8.803873 7.342165 5.191947 2.466159 9.249369 4.889326 4.410449 3.674381 3.029196 0.000000 8.846575 9.303893 12.413081 10.739004 10.540654 12.719194 12.292239 14.073659 5.953265 2.364500 2.365408 9.918987 4.669354 2.376418 4.347330 2.426328 12.186989 10.734586 8.537057 5.740084 12.758909 7.814532 8.026528 6.431634 6.692577 3.796855 0.000000 7.410809 7.925339 10.924299 9.280812 9.066739 11.265696 10.832024 12.592262 4.545810 2.866401 2.809614 8.429968 3.578526 1.227917 2.872034 1.374373 10.695067 9.246489 7.048597 4.259160 11.280421 6.328522 6.579014 4.946987 5.271146 2.518391 1.493199 0.000000 9.849411 9.757116 13.271123 11.510649 11.499208 13.322398 12.895573 14.755316 7.020635 1.356612 3.608731 10.678898 5.007321 3.542232 5.146164 3.022002 12.993734 11.562020 9.304204 6.512586 13.432545 8.712497 8.647825 7.355930 7.284342 4.369942 1.397731 2.547522 0.000000 9.409584 10.397288 13.138030 11.560219 11.174682 13.683724 13.255354 14.965939 6.494593 3.611014 1.352376 10.774411 5.832345 2.973484 5.302423 3.595988 12.975829 11.515317 9.405434 6.665244 13.667418 8.553443 9.025167 7.174204 7.733405 4.912014 1.399156 2.513400 2.368551 0.000000 11.156023 11.112005 14.636370 12.878585 12.850907 14.697298 14.266018 16.135217 8.299797 2.351187 4.120160 12.057507 6.305727 4.728861 6.516764 4.364881 14.371684 12.937127 10.682834 7.889197 14.813167 10.067222 10.027007 8.703768 8.660792 5.728149 2.447200 3.827093 1.381773 2.767934 0.000000 10.763193 11.688956 14.514269 12.921528 12.553695 15.031941 14.600722 16.332877 7.851565 4.120028 2.347393 12.144497 6.988747 4.311343 6.642627 4.785463 14.354993 12.893677 10.773190 8.017907 15.031457 9.927769 10.360515 8.548035 9.048724 6.157726 2.445604 3.802737 2.763482 1.381876 2.423356 0.000000 11.562744 12.005175 15.209229 13.525520 13.327803 15.496467 15.062187 16.874225 8.654988 3.616030 3.614102 12.727065 7.181861 5.026312 7.154315 5.084593 14.999936 13.545947 11.346582 8.547869 15.558420 10.608047 10.803807 9.224848 9.451413 6.491370 2.813085 4.305094 2.382756 2.385782 1.392979 1.393612 0.000000 5.217907 5.205743 2.027515 2.556053 2.599036 2.667866 3.302346 2.554186 7.530542 13.242542 13.036952 3.300865 9.335304 10.843580 8.553595 10.766844 1.091109 2.141838 4.503744 7.191776 2.144319 5.309664 5.320136 6.597052 6.619889 9.446624 12.848348 11.362843 13.692570 13.591119 15.065956 14.970731 15.656213 0.000000 5.608494 2.823789 7.368254 4.991813 5.816649 6.484409 6.501978 8.190807 4.500441 6.241086 7.738808 4.562291 2.265713 5.369593 2.751889 4.171220 6.681773 5.339468 3.398793 2.149569 6.850244 3.874491 2.140360 3.379412 1.077423 2.788913 6.549165 5.233909 6.971395 7.687619 8.320721 8.940218 9.210382 7.345119 0.000000 5.026523 6.046615 8.512997 7.099036 6.732636 9.085311 8.563168 10.275352 2.264476 4.791335 4.460927 6.086298 3.161321 1.870492 1.021011 2.427616 8.339433 6.919458 4.725561 2.078437 8.986053 3.912401 4.486746 2.529311 3.363406 2.021046 3.902841 2.421917 4.869809 4.705161 6.198714 6.067683 6.697538 9.033932 3.747826 0.000000 8.270624 7.376994 11.283429 9.099359 9.356485 10.978363 10.845713 12.579350 5.658702 2.423680 4.320591 8.588538 2.385541 3.172145 3.215448 1.013812 10.813239 9.342679 7.215111 4.472478 11.234592 6.868933 6.385066 5.591111 4.996915 2.023593 2.537598 2.057371 2.742860 3.739436 3.984144 4.735353 4.822440 11.430709 4.554330 3.427060 0.000000 11.922392 11.534751 15.294277 13.491024 13.582298 15.186714 14.756348 16.668880 9.117570 2.571806 5.201944 12.663824 6.773170 5.623943 7.206205 5.041317 14.996930 13.582808 11.303555 8.542555 15.347728 10.772195 10.565965 9.433900 9.201463 6.332315 3.413692 4.680981 2.134465 3.849641 1.082060 3.414632 2.170781 15.714426 8.770688 6.976533 4.539841 0.000000 11.263944 12.511796 15.088478 13.563955 13.077912 15.761673 15.333049 17.011624 8.383214 5.201897 2.567717 12.813925 7.877299 4.993312 7.409948 5.681061 14.970385 13.510273 11.457911 8.755583 15.724326 10.541870 11.126758 9.179275 9.846154 7.014571 3.412611 4.647012 3.845305 2.133725 3.413930 1.082150 2.170322 15.552294 9.798459 6.770607 5.680662 4.327241 0.000000 12.619387 13.057605 16.286958 14.600798 14.403208 16.568723 16.132339 17.953217 9.711615 4.491883 4.489039 13.808427 8.201284 6.085306 8.235844 6.144706 16.082633 14.628204 12.428392 9.629419 16.637192 11.685710 11.877331 10.302774 10.521021 7.551669 3.895828 5.387702 3.366031 3.368426 2.145120 2.145841 1.082743 16.737409 10.256442 7.776696 5.826576 2.502200 2.501380 0.000000 C17H7Cl2F9N2O3 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 0 522.0851287999997 AuxInfo=1/0/N:17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;1;2;3;4;5;6;7;8;9;10;11;15;16;12;13;14;34;35;36;37;38;39;40/rA:40nCl0Cl0F0F0F0F0F0F0F0F0F0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.1726,2.7867,-.6807;-2.7071,-2.587,.1091;-6.0804,1.7083,-.4251;-4.3589,-.5223,1.7296;-4.103,1.6086,1.4245;-6.3724,-1.7447,.2998;-5.9531,-.7653,-1.598;-7.8407,-.4103,-.596;.6604,2.1635,-.3675;6.1753,-2.0743,-1.1053;6.4107,2.1565,.9906;-3.6992,.2162,-.3058;2.2793,-2.2915,.8667;4.1587,1.1879,-.3907;1.8751,-.1681,.0726;4.0537,-.9552,.4062;-5.9515,.5942,.3814;-4.4776,.4594,.7935;-2.3212,.1016,-.1466;.4791,-.1557,.0177;-6.5227,-.604,-.3929;-1.5053,1.2267,-.3097;-1.7223,-1.1431,.0417;-.1303,1.082,-.2143;-.3424,-1.2788,.1326;2.6671,-1.2005,.4683;6.2152,.0448,-.0571;4.7264,.1574,-.0393;6.901,-1.0442,-.6024;7.015,1.0847,.4294;8.2789,-1.1151,-.6773;8.3961,1.0557,.3933;9.0243,-.0534,-.1701;-6.5443,.7276,1.2877;.0919,-2.2541,.2773;2.3678,.6866,-.1903;4.5984,-1.7554,.7074;8.7454,-1.9823,-1.1259;8.9571,1.8864,.8011;10.1056,-.0906,-.2137; 0.3356712 0.0379512 0.0353840 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= 784 RedAO= T EigKep= 1.13D-06 NBF= 784 NBsUse= 781 1.00D-06 EigRej= 8.64D-07 NBFU= 781 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= 741 739 739 741 741 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -2806.85711357139 -2806.85711357190 -0.000000000516 -2806.85711357 2 2.798536805630e+03 -1.435815187685e+04 4.890657648523e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414227834 LenY= 1413559528 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. 12551 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 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= 630000000 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= 8.52D-14 1.00D-09 XBig12= 3.59D+02 7.11D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 8.52D-14 1.00D-09 XBig12= 6.62D+01 1.66D+00. 120 vectors produced by pass 2 Test12= 8.52D-14 1.00D-09 XBig12= 5.70D-01 7.47D-02. 120 vectors produced by pass 3 Test12= 8.52D-14 1.00D-09 XBig12= 4.83D-03 5.01D-03. 120 vectors produced by pass 4 Test12= 8.52D-14 1.00D-09 XBig12= 2.13D-05 3.50D-04. 120 vectors produced by pass 5 Test12= 8.52D-14 1.00D-09 XBig12= 5.07D-08 1.61D-05. 85 vectors produced by pass 6 Test12= 8.52D-14 1.00D-09 XBig12= 9.47D-11 6.64D-07. 4 vectors produced by pass 7 Test12= 8.52D-14 1.00D-09 XBig12= 1.55D-13 2.63D-08. 2 vectors produced by pass 8 Test12= 8.52D-14 1.00D-09 XBig12= 2.75D-16 1.62D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 811 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 359.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 468.549 -3.716 387.595 1.803 -7.826 223.083 466.356 -2.049 443.879 3.672 -8.605 247.909 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT146040.200S Tue Sep 3 08:48:23 2024 -101.58137 -101.57269 -24.73981 -24.73715 -24.73640 -24.72756 -24.72601 -24.72500 -24.71672 -24.71395 -24.71082 -19.21211 -19.14017 -19.12594 -14.38345 -14.37856 -10.45890 -10.43643 -10.34368 -10.32982 -10.31681 -10.29579 -10.29049 -10.28957 -10.28248 -10.27361 -10.26698 -10.26409 -10.22254 -10.20900 -10.20402 -10.19513 -10.19468 -9.49588 -9.48737 -7.26101 -7.25228 -7.25052 -7.24993 -7.24210 -7.24158 -1.34779 -1.31269 -1.26584 -1.26190 -1.25640 -1.25338 -1.25171 -1.25091 -1.24123 -1.13063 -1.10290 -1.08018 -0.98171 -0.95722 -0.93059 -0.90029 -0.89510 -0.85184 -0.84371 -0.80259 -0.78892 -0.77614 -0.76390 -0.74401 -0.71296 -0.69389 -0.67584 -0.65425 -0.65344 -0.64462 -0.63675 -0.63189 -0.62614 -0.62335 -0.60595 -0.60194 -0.59656 -0.58734 -0.57793 -0.56495 -0.55660 -0.55042 -0.54053 -0.53694 -0.52383 -0.51178 -0.51158 -0.50519 -0.50018 -0.49859 -0.49728 -0.49057 -0.48694 -0.48543 -0.48062 -0.47822 -0.47690 -0.47317 -0.46988 -0.46437 -0.46258 -0.45974 -0.45873 -0.45691 -0.45070 -0.44210 -0.44003 -0.43788 -0.43447 -0.41505 -0.41183 -0.41068 -0.40073 -0.39690 -0.38905 -0.38856 -0.38417 -0.37790 -0.37124 -0.36944 -0.34375 -0.33431 -0.32264 -0.31944 -0.31420 -0.30751 -0.28264 -0.27024 -0.26934 -0.25481 -0.07687 -0.04980 -0.04194 -0.03272 -0.02672 -0.01029 -0.00207 -0.00031 0.00787 0.00977 0.01815 0.02330 0.02503 0.03079 0.03343 0.03476 0.03868 0.04160 0.04588 0.04853 0.05075 0.05637 0.05799 0.06160 0.06227 0.06841 0.07035 0.07423 0.07722 0.08047 0.08317 0.08793 0.08917 0.09222 0.09316 0.09912 0.09969 0.10341 0.10877 0.11244 0.11363 0.11582 0.11722 0.11868 0.12164 0.12360 0.12612 0.12683 0.13055 0.13697 0.13893 0.14022 0.14164 0.14383 0.15070 0.15189 0.15229 0.15319 0.15733 0.16059 0.16262 0.16673 0.16860 0.17309 0.17496 0.17559 0.17779 0.18040 0.18413 0.18549 0.18818 0.18960 0.19189 0.19381 0.19760 0.19869 0.20086 0.20251 0.20634 0.20725 0.21315 0.21631 0.22035 0.22146 0.22365 0.22706 0.22878 0.23133 0.23340 0.23490 0.23722 0.24147 0.24226 0.24328 0.24716 0.24871 0.25308 0.25687 0.25913 0.26273 0.26604 0.26676 0.26816 0.26917 0.27507 0.27739 0.27916 0.28143 0.28551 0.28887 0.29006 0.29374 0.30072 0.30467 0.30538 0.30741 0.30944 0.30977 0.31701 0.32128 0.32227 0.32261 0.32566 0.32904 0.33040 0.33210 0.33450 0.34243 0.34461 0.34605 0.34661 0.34708 0.35284 0.35506 0.35639 0.35856 0.36112 0.36703 0.36862 0.37323 0.37693 0.37813 0.38080 0.38259 0.38746 0.38968 0.39338 0.39754 0.40101 0.40453 0.40960 0.41390 0.41666 0.41901 0.42205 0.42722 0.43308 0.43391 0.43778 0.43934 0.44606 0.45045 0.45817 0.46096 0.46594 0.46749 0.47537 0.47961 0.48224 0.48740 0.49136 0.49633 0.50114 0.50502 0.50603 0.51415 0.51900 0.52304 0.52637 0.52910 0.53766 0.54593 0.55027 0.55762 0.56288 0.57048 0.57249 0.58102 0.58733 0.59255 0.59855 0.60055 0.60871 0.61177 0.61581 0.62095 0.62520 0.62609 0.63262 0.63472 0.63899 0.64767 0.64872 0.66075 0.66778 0.67303 0.67840 0.68620 0.69019 0.69884 0.70137 0.70405 0.70461 0.71068 0.71183 0.71519 0.71730 0.72352 0.73109 0.74125 0.75182 0.75261 0.75705 0.76133 0.76936 0.78105 0.78493 0.80379 0.81234 0.81928 0.82895 0.83511 0.83769 0.84107 0.84782 0.85390 0.86224 0.87099 0.87140 0.87865 0.88791 0.89152 0.89329 0.90517 0.91101 0.91563 0.92033 0.92368 0.92634 0.93707 0.93963 0.95088 0.95702 0.96149 0.96780 0.97927 0.98502 0.99943 1.00517 1.01034 1.01325 1.01622 1.02489 1.02980 1.03303 1.04558 1.04990 1.05250 1.06209 1.07006 1.08135 1.08346 1.09276 1.11711 1.12351 1.13509 1.14355 1.15413 1.16122 1.16633 1.16921 1.17780 1.18573 1.19123 1.19182 1.19794 1.21217 1.21463 1.21983 1.23476 1.24492 1.25202 1.26015 1.27198 1.27360 1.28367 1.29059 1.29223 1.30546 1.31607 1.33145 1.34051 1.34946 1.35966 1.36619 1.37798 1.38250 1.39358 1.39908 1.40572 1.40980 1.42500 1.42890 1.43065 1.43125 1.43263 1.43771 1.43872 1.44127 1.45234 1.45819 1.46542 1.46988 1.47177 1.47792 1.48749 1.49810 1.50321 1.50991 1.51745 1.52057 1.52507 1.53152 1.53576 1.53927 1.54214 1.55332 1.55597 1.55792 1.56503 1.56960 1.57623 1.58062 1.58337 1.59488 1.59821 1.61065 1.62529 1.62909 1.63599 1.64210 1.64603 1.65001 1.65438 1.66480 1.67802 1.69776 1.70905 1.72697 1.73652 1.74179 1.74410 1.75156 1.76693 1.76974 1.77955 1.78192 1.78823 1.79820 1.80959 1.82089 1.82610 1.84165 1.84542 1.85802 1.86404 1.87657 1.88457 1.88925 1.89477 1.89625 1.90143 1.92588 1.93732 1.94854 1.95483 1.96065 1.97082 1.97848 1.99118 1.99450 1.99888 2.00853 2.02298 2.03200 2.03827 2.05092 2.05848 2.07074 2.08168 2.09442 2.10938 2.11853 2.14185 2.14684 2.15156 2.16614 2.17571 2.20794 2.21698 2.23272 2.23801 2.24519 2.26427 2.26848 2.27794 2.28633 2.28829 2.29309 2.30779 2.31886 2.32030 2.32533 2.36409 2.37266 2.40132 2.41034 2.43947 2.44570 2.44815 2.47918 2.48134 2.49903 2.53402 2.56552 2.58704 2.60649 2.62612 2.64635 2.65255 2.68136 2.69314 2.69327 2.70625 2.72328 2.73323 2.74317 2.75051 2.75520 2.75963 2.76450 2.76881 2.77910 2.78344 2.78524 2.81685 2.82799 2.83825 2.85827 2.86080 2.86579 2.87275 2.87698 2.88835 2.90361 2.91784 2.92570 2.93022 2.93749 2.94434 2.94913 2.96035 2.97508 3.00187 3.05960 3.06948 3.07172 3.07625 3.09413 3.10067 3.12677 3.14144 3.15538 3.16132 3.16783 3.17619 3.21203 3.22485 3.25547 3.26680 3.31033 3.31606 3.33608 3.33633 3.34415 3.37195 3.37696 3.39329 3.45122 3.52154 3.52731 3.52768 3.56598 3.57201 3.60826 3.61905 3.64280 3.65969 3.69007 3.69841 3.72722 3.73274 3.73568 3.75125 3.75388 3.75708 3.75833 3.76873 3.77441 3.77564 3.77734 3.78267 3.78302 3.78626 3.79878 3.81518 3.82063 3.84820 3.85250 3.85929 3.87282 3.87727 3.88689 3.89352 3.90636 3.92708 3.95325 3.95848 3.95926 3.96276 3.98006 3.99749 4.00234 4.02648 4.04600 4.05885 4.06957 4.09513 4.09708 4.10449 4.10496 4.11187 4.12247 4.16930 4.18642 4.20944 4.24114 4.28423 4.58707 4.68070 4.73731 4.80698 4.81324 4.83357 4.84370 4.84736 4.86371 4.88591 4.91418 4.92042 4.93492 4.96480 5.05487 5.06895 5.16672 5.17325 5.26243 5.32667 5.38204 5.74582 5.75976 5.83050 6.29476 6.30763 6.30931 6.31989 6.33764 6.34322 6.34706 6.36228 6.36636 6.37351 6.38470 6.40280 6.41127 6.44651 6.44723 6.46106 6.46632 6.47369 6.48741 6.57409 6.62652 6.70702 6.73483 6.74447 6.75017 6.77429 6.79152 9.81072 9.81711 23.43607 23.47323 23.50762 23.57271 23.72007 23.82655 23.82901 23.84326 23.84535 23.90513 23.94731 23.98085 24.00374 24.02878 24.07173 24.10407 24.16925 25.87717 25.88502 26.26778 26.30971 26.64000 26.83154 35.58840 35.64829 49.92485 49.99771 50.01988 66.73585 66.74468 66.76902 66.77735 66.78503 66.78644 66.79442 66.80310 66.82635 215.81136 215.81733 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 Cl F F F F F F F F F O O O N N C C C C C C C C C C C C C C C C C H H H H H H H 0.367578 0.413344 -0.107756 -0.063788 -0.076288 -0.089661 -0.090493 -0.126706 -0.173783 -0.171551 -0.178252 0.101147 -0.451679 -0.399991 -0.311418 -0.239632 -0.210975 -0.387561 -1.542832 -0.235727 0.466896 0.866837 0.548024 -0.355926 0.117429 0.528262 2.247430 -0.238577 -1.262039 -1.006521 0.285987 0.300758 -0.393562 0.310665 0.211478 0.390673 0.396130 0.184188 0.184101 0.193790 -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 26 27 28 29 30 31 32 33 Cl Cl F F F F F F F F F O O O N N C C C C C C C C C C C C C C C C C 0.367578 0.413344 -0.107756 -0.063788 -0.076288 -0.089661 -0.090493 -0.126706 -0.173783 -0.171551 -0.178252 0.101147 -0.451679 -0.399991 0.079255 0.156498 0.099690 -0.387561 -1.542832 -0.235727 0.466896 0.866837 0.548024 -0.355926 0.328907 0.528262 2.247430 -0.238577 -1.262039 -1.006521 0.470175 0.484859 -0.199771 0.00000 3.78537999e+00 -4.91613773e-01 6.20826568e-01 4.68548838e+02 -3.71582449e+00 3.87595450e+02 1.80326335e+00 -7.82636475e+00 2.23083054e+02 -0.0013 -0.0011 0.0011 3.4699 5.1156 11.0673 14.0322 18.6077 26.7159 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 11.1164 13.7416 26.5772 33.0102 39.5505 43.6372 50.1652 65.2251 77.8257 85.1319 101.8092 103.6782 117.1515 122.5558 134.0136 152.2888 168.3995 171.2397 202.4428 213.3322 220.2078 234.3010 239.1614 242.0082 265.8023 276.0130 294.6168 296.9294 312.8626 320.7670 343.2633 347.1907 377.4525 398.9401 411.8730 415.7465 439.8974 462.5160 494.0406 507.6929 515.9202 527.5525 531.6960 541.0222 551.6583 559.4570 588.4894 595.3844 605.5660 611.4063 631.5459 651.3194 668.9334 677.6444 698.8491 707.8843 720.7606 735.5882 755.7656 761.5489 775.6181 789.1555 808.4196 817.0206 852.6918 879.9182 883.5649 900.7173 903.9326 948.6687 994.8472 997.9936 1015.7982 1040.1780 1057.8174 1069.7779 1080.1319 1085.6159 1131.8883 1137.4159 1148.9091 1173.4368 1201.3595 1235.9340 1240.2502 1241.6013 1249.4612 1261.8070 1272.8743 1284.0677 1302.2709 1335.0402 1357.5398 1384.8313 1400.5136 1432.0014 1480.9726 1481.9272 1488.2253 1519.4775 1568.8426 1608.9189 1625.1737 1631.2627 1656.3702 1675.4812 1702.1322 3125.2141 3199.6253 3212.8693 3218.3261 3257.9807 3406.2717 3582.3144 16.3427 10.2322 11.9706 12.5735 9.5395 17.0359 11.9695 12.6468 12.5034 10.4409 14.8783 14.5377 13.8211 11.0214 14.4600 14.8985 10.2195 19.0053 14.0335 13.2352 16.8197 11.3965 15.5794 4.7824 15.5739 12.3288 11.4272 14.4415 9.3836 17.4098 16.9211 11.4598 19.5240 11.9627 13.0738 10.1777 13.0218 13.6064 4.6919 7.9847 9.7492 8.6077 5.1208 12.4591 12.7638 8.9359 13.3876 4.8815 3.8797 1.2973 7.8039 11.9172 6.6253 1.3725 11.0219 2.9212 7.6242 5.4518 8.6193 7.8924 2.2487 6.9979 4.9877 5.4395 7.8944 2.6183 2.1409 7.4792 1.4243 6.5798 7.3881 1.3226 8.8155 7.8163 8.0037 9.0804 1.9959 7.9046 8.4367 11.0269 3.5611 1.1370 4.7817 3.2000 2.0705 2.0380 3.4532 4.3255 4.3965 3.5852 10.9553 8.7663 4.9472 1.5356 1.7732 9.0623 3.0934 3.0731 4.2108 1.9358 3.3212 6.7368 3.4221 8.9105 8.3368 5.5516 5.0703 1.0879 1.0894 1.0933 1.0980 1.0925 1.0807 1.0792 0.0012 0.0011 0.0050 0.0081 0.0088 0.0191 0.0177 0.0317 0.0446 0.0446 0.0909 0.0921 0.1118 0.0975 0.1530 0.2036 0.1707 0.3283 0.3389 0.3549 0.4805 0.3686 0.5250 0.1650 0.6483 0.5534 0.5844 0.7502 0.5412 1.0554 1.1747 0.8139 1.6389 1.1217 1.3067 1.0365 1.4846 1.7149 0.6747 1.2126 1.5289 1.4115 0.8529 2.1487 2.2886 1.6479 2.7317 1.0195 0.8383 0.2857 1.8339 2.9786 1.7467 0.3713 3.1716 0.8625 2.3336 1.7381 2.9007 2.6968 0.7970 2.5677 1.9206 2.1393 3.3818 1.1944 0.9848 3.5751 0.6857 3.4889 4.3082 0.7761 5.3593 4.9827 5.2767 6.1227 1.3719 5.4888 6.3684 8.4051 2.7695 0.9224 4.0661 2.8800 1.8764 1.8511 3.1763 4.0576 4.1969 3.4829 10.9465 9.2057 5.3717 1.7351 2.0492 10.9490 3.9974 3.9763 5.4948 2.6333 4.8162 10.2748 5.3252 13.9702 13.4761 9.1822 8.6551 6.2605 6.5712 6.6490 6.7006 6.8326 7.3879 8.1596 0.1602 0.7446 0.2002 0.5920 1.8318 0.3565 0.3242 2.2369 2.6818 0.1825 1.8407 1.9118 3.0185 18.9883 2.7359 6.9461 3.6868 1.8307 1.2823 0.9965 3.9397 3.7440 5.0645 0.0469 4.6431 1.2686 0.7252 8.6367 19.1811 0.6019 0.6974 9.4324 4.3933 4.6193 13.2426 10.5393 6.0128 15.3716 5.6982 21.3683 26.3940 33.1811 7.7353 19.8595 5.8156 3.8296 2.1413 8.1917 77.8225 160.9408 4.4532 26.4458 85.6056 77.0800 37.0145 53.3390 19.7236 30.7766 37.7076 43.5544 64.7926 78.2913 42.4736 99.2366 44.0092 3.4161 77.1479 160.6089 0.0133 25.5221 288.9396 0.9583 90.8681 241.7341 182.4872 203.1746 26.6632 117.0997 857.5099 478.1970 28.6743 0.3392 72.0649 639.3024 496.8606 71.0579 130.2706 24.1557 370.7951 596.4124 82.9326 4.7332 6.9439 31.4064 55.2112 328.6194 131.1106 78.0031 131.7438 806.8346 698.2906 117.0656 752.6973 439.6284 256.5298 947.1072 482.0144 6.7413 3.4124 0.0139 0.6829 34.3343 607.3180 185.8243 -0.05 -0.16 -0.10 0.05 -0.13 0.15 0.17 0.17 0.12 -0.11 -0.14 0.01 0.16 -0.16 0.09 -0.13 0.14 -0.18 -0.13 0.31 -0.10 -0.07 0.33 0.01 -0.03 -0.10 -0.10 0.08 0.04 0.02 -0.07 0.07 -0.02 0.00 -0.15 0.04 0.06 -0.04 0.02 -0.03 -0.01 -0.04 0.01 -0.06 -0.03 0.03 -0.00 -0.01 0.04 0.10 0.04 0.02 -0.09 0.04 0.00 -0.14 0.02 0.01 -0.09 -0.01 -0.08 0.22 -0.06 -0.01 -0.13 -0.04 0.02 -0.12 0.07 -0.01 -0.11 -0.05 0.03 -0.10 0.05 0.04 -0.03 -0.01 0.00 0.06 -0.00 0.00 0.01 -0.02 0.04 0.07 0.02 -0.03 0.09 -0.00 0.05 0.11 0.04 -0.03 0.13 0.01 0.01 0.14 0.03 0.05 0.09 0.04 0.05 -0.08 0.08 -0.01 -0.06 -0.05 0.05 0.02 0.00 0.08 0.12 0.05 -0.06 0.15 0.01 0.01 0.17 0.05 -0.02 -0.00 0.08 0.05 -0.02 0.04 0.04 -0.00 -0.07 -0.09 -0.07 -0.04 -0.05 -0.07 0.03 -0.04 -0.01 -0.16 0.06 0.02 -0.11 0.02 0.03 -0.20 -0.02 0.05 0.16 -0.12 -0.03 0.02 0.11 0.02 -0.12 0.01 -0.03 0.01 0.02 0.09 0.24 0.00 0.02 0.01 0.01 0.06 0.17 0.01 0.06 0.14 -0.01 -0.02 -0.08 -0.03 -0.05 -0.02 0.01 -0.01 0.06 0.01 0.04 0.14 0.01 0.00 -0.14 -0.01 0.01 0.10 0.02 0.00 0.08 -0.01 0.03 0.14 0.02 0.03 0.12 0.01 0.07 0.19 0.00 -0.00 -0.05 0.01 0.03 0.04 -0.06 -0.04 -0.07 0.06 -0.01 -0.13 -0.07 -0.07 -0.16 0.05 -0.04 -0.23 -0.01 -0.07 -0.24 -0.05 -0.03 -0.11 0.04 0.03 0.13 0.00 0.05 0.12 0.02 0.08 0.16 -0.11 -0.09 -0.17 0.10 -0.04 -0.29 -0.01 -0.09 -0.32 -0.02 0.05 0.13 0.01 0.00 -0.20 -0.01 0.00 0.11 0.04 -0.11 -0.04 0.02 -0.09 0.09 -0.02 -0.02 -0.01 -0.03 0.04 0.02 -0.02 0.03 0.05 -0.01 0.04 0.02 0.07 -0.18 0.30 -0.04 0.13 -0.30 -0.01 0.02 -0.00 -0.03 0.09 0.11 0.02 -0.06 -0.23 0.00 0.02 -0.09 -0.01 0.03 0.02 0.01 -0.03 0.06 0.01 -0.05 0.03 -0.00 0.02 -0.03 -0.00 0.02 -0.08 -0.02 0.00 0.03 -0.01 0.03 0.01 0.00 0.01 -0.11 -0.01 0.03 -0.02 0.01 0.01 -0.13 -0.01 0.05 0.01 0.01 -0.02 -0.01 0.01 -0.02 -0.09 0.04 -0.09 0.18 -0.02 0.05 -0.12 0.04 -0.10 0.25 -0.01 0.06 -0.06 0.02 -0.02 0.13 0.02 -0.06 0.08 0.01 0.01 -0.19 0.01 -0.00 -0.15 -0.02 0.06 0.11 0.07 -0.16 0.39 -0.04 0.12 -0.15 0.02 -0.02 0.18 0.08 0.03 0.17 -0.08 0.04 0.14 0.01 0.01 -0.12 -0.09 0.09 0.05 -0.11 0.09 0.02 -0.02 0.03 -0.03 0.16 -0.05 -0.03 0.07 -0.01 -0.23 0.06 -0.07 0.08 0.16 -0.06 0.05 -0.17 0.06 -0.14 0.01 0.05 0.07 0.02 -0.17 -0.19 -0.06 -0.10 -0.08 -0.00 -0.11 -0.01 0.01 -0.13 -0.14 -0.03 0.03 -0.08 -0.05 0.07 0.02 0.00 0.02 0.12 -0.00 -0.07 0.05 0.05 0.00 -0.09 0.03 -0.00 0.13 -0.03 0.00 0.11 0.03 -0.05 0.09 -0.03 -0.05 0.08 0.01 -0.14 -0.12 -0.02 -0.01 -0.05 -0.02 -0.09 -0.09 0.07 0.01 0.01 -0.09 0.07 -0.08 0.08 0.10 0.05 -0.09 0.16 -0.05 -0.00 0.17 0.01 -0.09 0.04 -0.13 -0.06 -0.06 0.06 0.00 -0.10 0.01 0.02 -0.13 -0.19 0.14 0.11 0.10 -0.15 0.21 -0.07 0.00 0.24 0.04 0.08 -0.02 -0.04 -0.05 -0.01 -0.15 0.01 0.02 -0.02 0.07 0.03 -0.04 0.07 0.03 -0.07 0.01 0.04 0.07 -0.07 -0.00 0.03 -0.02 0.03 0.11 0.05 -0.07 0.08 -0.04 -0.05 0.20 0.00 0.08 -0.03 0.01 0.01 -0.07 -0.00 -0.15 -0.09 -0.06 0.01 0.29 -0.01 -0.07 0.11 -0.01 -0.06 0.10 0.03 0.04 0.00 0.04 0.03 -0.05 0.01 -0.02 -0.07 -0.00 -0.07 0.04 -0.01 0.03 0.05 0.04 -0.03 -0.03 -0.02 -0.03 -0.08 0.03 -0.06 0.03 -0.02 -0.06 -0.02 -0.01 -0.10 0.04 -0.03 0.02 0.08 -0.03 -0.02 0.18 -0.04 0.02 0.06 -0.02 0.08 -0.05 -0.04 0.09 -0.10 -0.02 0.14 -0.22 -0.03 0.15 -0.24 0.07 0.06 0.02 -0.04 -0.07 -0.02 0.00 -0.05 0.20 0.00 -0.09 0.01 -0.05 0.09 -0.11 -0.02 0.19 -0.33 -0.04 0.20 -0.38 0.02 0.00 -0.05 -0.05 0.03 0.09 -0.18 0.02 0.23 0.09 0.10 0.08 -0.04 0.10 -0.05 0.48 -0.15 -0.37 -0.05 0.38 -0.22 0.04 -0.28 0.17 0.01 -0.03 -0.03 -0.01 -0.04 0.05 -0.04 -0.00 -0.04 -0.01 0.03 0.02 -0.03 -0.02 0.04 -0.03 -0.04 -0.01 -0.02 -0.03 0.02 -0.02 -0.03 0.02 -0.02 -0.07 0.07 0.01 0.05 0.03 -0.01 0.02 0.01 -0.02 -0.02 0.02 0.11 -0.03 -0.09 0.00 0.00 -0.01 -0.03 0.01 0.04 -0.00 -0.01 -0.01 -0.03 -0.00 0.05 -0.02 -0.03 0.03 -0.03 -0.02 0.00 -0.03 -0.03 0.01 -0.02 -0.02 0.02 -0.04 -0.00 -0.02 -0.02 -0.01 0.00 -0.04 0.01 -0.04 -0.03 0.01 -0.03 -0.01 -0.26 0.10 -0.04 -0.00 0.07 -0.01 -0.04 0.00 -0.02 -0.02 0.03 -0.02 -0.01 0.01 -0.04 0.03 -0.06 -0.03 0.03 -0.04 0.10 0.00 0.01 -0.05 -0.00 -0.13 0.03 0.02 -0.03 0.06 0.04 -0.03 0.05 0.04 -0.05 0.03 0.03 0.05 -0.00 -0.01 0.02 0.02 0.02 0.05 0.07 -0.07 0.07 0.05 0.07 -0.20 -0.22 -0.08 0.09 0.03 0.03 -0.04 -0.00 0.06 0.46 -0.08 -0.16 -0.27 0.00 -0.09 0.03 -0.00 -0.03 0.11 0.04 0.03 -0.01 0.04 0.03 -0.03 0.02 -0.01 -0.03 0.00 -0.07 0.03 0.02 0.02 0.03 0.05 -0.02 0.00 -0.01 -0.03 -0.04 0.04 -0.05 0.04 -0.01 -0.06 -0.00 -0.01 -0.02 0.22 -0.05 -0.01 -0.05 -0.05 -0.08 -0.08 0.01 0.06 -0.11 -0.12 -0.00 0.04 0.01 0.14 -0.09 -0.12 0.07 0.07 -0.06 0.14 0.00 0.05 0.05 0.00 -0.03 -0.07 -0.01 0.01 -0.15 -0.12 0.03 0.05 0.25 0.07 0.19 -0.14 -0.17 0.07 0.13 -0.05 0.20 0.02 -0.01 0.01 0.01 -0.06 0.03 0.00 -0.01 0.03 0.19 0.04 -0.04 0.08 -0.01 -0.02 0.16 -0.03 -0.01 -0.01 0.33 -0.02 0.07 0.16 0.04 -0.26 0.03 -0.07 -0.31 -0.09 0.00 0.09 0.01 -0.02 0.11 -0.01 0.06 0.09 -0.07 0.05 0.14 -0.03 0.01 0.10 -0.01 -0.07 -0.22 -0.04 0.01 0.09 0.01 -0.03 0.10 0.01 -0.00 0.12 -0.01 0.02 0.01 -0.01 -0.04 -0.19 0.12 -0.01 -0.03 0.00 -0.00 -0.07 -0.03 0.00 -0.04 0.01 -0.04 -0.20 -0.03 -0.03 -0.13 -0.04 -0.00 0.02 -0.04 -0.00 0.09 -0.03 0.01 0.11 -0.07 0.01 0.03 -0.02 0.00 0.04 -0.07 0.03 -0.08 -0.02 0.03 -0.07 -0.05 0.05 -0.14 -0.03 -0.14 0.08 -0.04 -0.04 -0.15 -0.00 -0.08 -0.23 -0.05 0.02 0.15 -0.09 0.05 -0.13 0.00 0.03 -0.11 -0.05 0.07 -0.24 0.02 0.06 0.24 -0.00 0.01 0.10 0.00 -0.04 -0.20 -0.12 0.01 -0.03 -0.10 0.01 -0.03 -0.00 -0.00 -0.03 -0.26 0.01 -0.08 -0.15 -0.05 0.16 0.02 -0.04 -0.17 0.09 -0.04 0.09 0.09 -0.07 0.15 -0.01 -0.00 0.00 -0.01 0.09 0.15 0.10 -0.02 0.03 0.04 -0.06 -0.26 0.03 -0.01 0.02 -0.05 0.02 -0.10 -0.07 0.00 -0.04 -0.00 0.00 0.02 0.03 -0.03 -0.17 -0.12 -0.01 -0.01 0.01 -0.00 0.01 0.01 -0.00 -0.02 0.02 -0.03 -0.12 0.01 -0.02 -0.12 0.02 0.02 -0.01 0.08 -0.03 0.08 0.07 -0.02 0.06 0.08 -0.00 0.03 0.08 -0.02 0.05 0.08 0.06 -0.10 0.08 0.05 -0.08 0.08 0.09 -0.17 -0.06 0.12 -0.12 0.00 -0.03 -0.14 0.04 -0.07 -0.29 0.00 0.00 0.10 0.07 0.09 -0.16 0.08 0.06 -0.11 0.08 0.14 -0.28 -0.06 0.03 -0.16 0.05 0.06 0.01 -0.11 -0.01 0.13 0.02 -0.08 -0.06 -0.04 -0.06 0.05 -0.11 -0.05 -0.02 -0.00 -0.02 0.02 -0.03 0.02 -0.05 -0.03 0.11 0.02 0.22 -0.16 0.09 -0.08 -0.18 0.16 -0.02 0.05 -0.02 -0.09 0.03 -0.02 0.11 -0.12 -0.06 0.00 0.09 0.11 -0.01 -0.10 -0.05 -0.04 -0.06 0.05 -0.02 -0.04 -0.00 -0.01 0.07 -0.01 -0.00 0.12 0.08 -0.04 -0.03 0.00 -0.02 0.07 -0.03 0.00 0.09 0.04 -0.02 0.10 0.03 0.00 0.11 0.09 -0.03 0.02 0.00 0.06 -0.13 0.04 0.06 -0.13 -0.02 0.14 -0.06 0.01 -0.00 -0.07 0.04 0.14 0.10 -0.11 -0.00 0.09 -0.07 0.07 0.18 -0.17 -0.01 -0.14 0.08 0.00 0.12 0.12 0.03 0.06 0.08 -0.06 -0.14 -0.06 0.20 0.15 -0.15 -0.06 0.13 -0.09 0.07 0.30 -0.28 0.24 0.11 -0.01 -0.06 0.11 0.10 -0.22 -0.05 0.18 0.07 -0.18 -0.21 -0.09 -0.11 0.07 -0.22 -0.10 -0.06 -0.14 -0.06 -0.02 -0.11 0.06 -0.00 0.18 -0.10 -0.17 -0.03 0.09 -0.11 0.03 0.10 -0.13 0.03 0.16 -0.10 0.08 -0.07 0.05 -0.05 0.02 0.09 0.04 -0.07 0.08 0.05 -0.01 0.02 -0.05 -0.13 0.04 -0.01 -0.07 -0.08 0.04 0.10 -0.04 0.04 -0.04 0.06 -0.12 -0.06 -0.01 0.11 0.05 -0.06 -0.02 0.08 0.07 0.10 -0.03 -0.06 -0.02 0.02 0.15 0.05 -0.06 0.05 -0.00 0.05 -0.04 -0.00 0.02 0.02 -0.02 0.04 -0.03 0.01 0.04 -0.04 -0.02 -0.03 0.06 0.01 -0.02 0.05 0.00 -0.06 0.11 0.04 -0.25 0.12 -0.08 0.01 0.25 0.04 -0.07 0.08 0.08 -0.00 -0.01 -0.03 -0.04 0.08 0.02 -0.04 0.06 0.00 -0.12 0.19 0.01 0.09 0.00 0.06 0.08 0.10 0.34 -0.06 -0.25 -0.01 -0.23 -0.13 0.12 -0.21 0.23 0.19 0.00 0.02 -0.02 -0.01 -0.03 0.05 -0.07 0.14 0.05 0.07 -0.12 -0.13 -0.04 0.03 -0.18 -0.05 0.03 0.06 0.08 -0.01 -0.11 -0.04 -0.12 -0.10 -0.05 -0.02 -0.01 0.05 0.06 -0.08 -0.03 0.04 0.12 0.04 -0.08 0.07 -0.08 0.02 0.05 0.09 -0.02 0.01 0.09 0.01 0.08 -0.01 0.02 0.04 0.09 -0.05 0.03 0.09 0.03 0.03 0.09 -0.06 0.02 0.10 0.06 -0.07 -0.02 -0.01 -0.12 -0.03 0.00 -0.10 -0.04 0.01 -0.12 -0.03 0.01 -0.15 -0.02 0.01 -0.12 -0.01 -0.01 -0.15 0.01 -0.00 -0.14 0.01 -0.02 0.05 0.21 -0.15 0.02 0.11 0.11 0.04 0.04 0.09 -0.08 -0.03 0.03 -0.11 0.00 -0.00 -0.15 0.01 -0.01 -0.14 0.03 -0.03 0.04 0.04 0.13 0.12 -0.06 0.23 -0.12 0.02 0.16 0.18 0.05 -0.08 0.11 0.04 -0.23 -0.10 -0.02 -0.01 0.01 -0.04 0.00 0.01 0.09 -0.05 -0.00 0.05 0.17 -0.16 -0.00 0.11 -0.06 -0.04 0.12 0.03 -0.07 -0.15 -0.01 -0.05 -0.21 -0.03 -0.07 -0.29 0.01 0.02 -0.04 -0.03 0.11 0.22 0.03 -0.05 0.03 0.08 -0.01 -0.13 0.03 -0.04 -0.15 0.03 0.01 -0.10 -0.01 -0.00 -0.01 0.02 -0.01 -0.06 0.05 -0.03 -0.09 0.01 0.01 -0.02 0.05 -0.01 -0.14 -0.01 0.01 -0.04 -0.05 0.01 0.06 -0.04 0.02 -0.01 -0.10 -0.00 0.04 -0.05 -0.00 0.06 -0.11 -0.00 -0.04 -0.06 0.00 -0.02 -0.09 0.01 -0.08 0.13 -0.17 0.11 0.07 0.01 -0.12 0.02 0.03 0.01 -0.01 0.16 0.33 -0.12 0.00 -0.06 -0.03 -0.01 -0.03 -0.09 0.02 -0.15 -0.03 0.03 0.03 0.07 -0.02 0.14 -0.01 0.01 0.05 0.10 -0.01 -0.07 0.09 -0.01 -0.10 -0.01 -0.00 0.00 0.02 -0.02 0.00 0.03 0.03 -0.01 -0.03 0.08 0.17 0.06 -0.05 -0.07 -0.08 0.00 -0.10 0.01 -0.03 -0.10 -0.11 0.12 0.27 -0.05 0.08 0.40 -0.01 -0.01 -0.16 -0.05 -0.17 -0.31 0.04 -0.02 0.01 0.06 -0.02 -0.07 0.01 -0.01 -0.10 -0.00 0.03 -0.08 0.02 -0.00 -0.00 -0.01 0.02 -0.04 0.02 -0.00 -0.07 -0.01 0.04 0.02 0.02 0.02 -0.12 -0.06 -0.00 -0.02 -0.04 -0.03 -0.06 -0.04 -0.04 0.01 0.00 -0.03 -0.03 -0.07 -0.01 -0.06 0.01 -0.01 0.04 -0.07 0.00 0.01 -0.03 -0.00 0.07 0.08 -0.05 0.03 0.03 0.02 -0.14 0.03 -0.04 -0.19 -0.07 -0.23 -0.43 0.04 -0.01 0.07 -0.10 0.02 0.02 -0.03 0.01 0.13 0.08 -0.02 -0.22 -0.23 0.11 0.13 0.06 -0.02 -0.04 -0.06 -0.13 -0.06 -0.00 -0.11 0.17 0.04 -0.01 0.01 0.01 -0.00 0.01 0.01 -0.05 0.02 0.02 0.00 0.46 -0.03 0.05 0.06 0.13 0.04 0.06 -0.02 0.09 0.01 0.04 0.03 0.03 0.04 0.02 -0.13 -0.02 -0.10 -0.26 0.01 0.07 0.01 -0.00 0.01 -0.00 -0.02 -0.03 0.04 -0.02 0.03 -0.02 -0.03 -0.09 -0.14 0.01 -0.01 0.01 0.01 0.01 -0.00 -0.07 -0.00 -0.07 -0.00 -0.03 0.11 -0.06 -0.08 -0.24 0.01 0.00 -0.07 0.04 0.04 0.05 0.03 0.05 -0.02 0.01 0.03 0.03 0.08 0.02 0.03 0.01 0.00 -0.01 0.08 -0.00 -0.01 0.04 -0.01 -0.04 -0.03 0.05 -0.03 -0.09 -0.11 -0.36 -0.05 -0.08 -0.26 0.02 0.11 0.11 -0.03 -0.01 -0.03 0.11 -0.02 -0.03 0.04 -0.03 -0.08 0.15 -0.00 -0.18 0.26 -0.04 -0.08 0.02 -0.10 -0.03 -0.06 0.10 0.23 -0.21 0.11 0.07 -0.16 -0.10 -0.11 -0.12 0.00 -0.05 -0.08 0.07 0.02 0.11 0.06 0.09 -0.14 -0.01 0.06 -0.11 -0.02 0.03 0.07 -0.01 0.22 -0.02 0.01 0.01 -0.07 -0.00 0.02 0.09 -0.04 -0.21 0.00 -0.04 -0.04 -0.03 -0.08 0.01 -0.04 0.01 0.13 0.09 0.05 0.20 0.11 0.04 -0.08 -0.08 -0.04 -0.02 0.10 0.05 0.12 0.13 0.04 0.04 0.10 0.05 0.07 0.13 0.03 -0.13 0.02 -0.03 -0.07 -0.08 0.01 0.00 -0.05 -0.01 0.00 -0.11 -0.01 0.01 -0.09 0.01 0.01 -0.11 -0.02 0.00 -0.09 0.00 -0.00 -0.11 -0.01 -0.01 -0.07 -0.05 -0.02 0.14 0.02 -0.30 0.14 -0.06 -0.19 0.02 -0.02 -0.02 -0.11 -0.02 0.01 -0.08 -0.01 -0.01 -0.11 -0.01 -0.02 -0.07 0.00 -0.02 0.06 0.01 0.05 -0.03 0.01 -0.02 -0.08 0.01 0.03 -0.06 0.01 0.07 0.01 0.01 0.01 0.00 0.02 0.01 -0.02 -0.03 -0.01 -0.01 0.07 0.04 0.11 0.08 -0.26 -0.03 0.07 -0.23 -0.02 0.03 0.05 -0.10 -0.09 -0.08 0.02 -0.16 0.12 0.03 -0.01 0.06 0.00 -0.04 0.41 -0.03 0.02 -0.00 -0.04 0.02 0.04 -0.00 0.02 -0.04 0.03 0.02 -0.13 -0.01 0.01 0.00 -0.00 0.02 -0.06 0.02 0.02 -0.13 0.01 0.03 -0.08 0.03 0.02 -0.24 -0.03 -0.05 0.11 0.04 -0.10 0.08 0.03 -0.13 0.20 0.08 -0.02 -0.02 0.01 -0.02 -0.02 0.08 0.02 0.01 0.01 0.02 0.01 0.05 0.01 0.07 -0.05 0.03 -0.01 0.03 0.01 -0.29 0.09 -0.00 0.17 -0.03 -0.05 0.42 0.12 0.07 -0.05 -0.03 0.07 -0.04 0.05 0.04 0.11 -0.12 0.00 0.04 -0.24 0.16 0.02 0.37 -0.26 -0.06 0.39 0.11 0.25 -0.02 0.09 -0.10 -0.22 -0.24 -0.24 -0.11 -0.04 -0.09 0.02 0.25 0.05 -0.02 0.02 -0.01 0.05 0.00 -0.04 0.01 0.00 -0.03 0.03 -0.07 0.05 -0.03 0.00 -0.02 0.02 -0.01 0.02 -0.03 0.03 0.07 -0.01 0.01 0.05 0.15 -0.22 0.05 0.12 -0.08 0.10 0.02 0.01 -0.03 -0.03 0.01 0.01 -0.00 -0.09 -0.04 -0.02 0.03 -0.03 -0.02 0.01 -0.02 -0.02 0.02 -0.02 -0.03 -0.01 -0.01 -0.02 0.02 0.03 0.02 -0.02 0.01 0.01 -0.01 0.02 0.03 -0.00 -0.01 0.02 -0.01 -0.01 0.04 0.01 0.00 0.02 0.00 0.00 0.03 0.01 0.01 0.07 -0.11 -0.02 -0.03 -0.01 0.02 -0.03 0.04 0.08 -0.02 -0.00 0.04 0.04 0.02 -0.01 0.00 0.01 -0.00 0.03 0.01 0.02 0.31 0.15 -0.01 -0.05 -0.04 0.04 0.05 -0.04 -0.01 -0.19 0.01 0.18 0.09 -0.05 -0.02 -0.02 -0.04 -0.02 0.03 0.04 0.03 -0.01 -0.05 -0.03 -0.10 -0.03 -0.00 0.12 -0.15 0.02 -0.11 -0.14 0.02 -0.10 -0.17 0.07 0.02 0.09 -0.06 0.03 0.18 0.09 -0.05 0.17 0.24 -0.01 0.17 0.06 -0.04 -0.01 0.04 -0.05 -0.05 0.09 -0.07 -0.05 -0.12 -0.04 -0.01 -0.04 -0.01 -0.02 0.02 -0.06 -0.04 -0.14 -0.02 -0.05 -0.18 -0.07 -0.06 -0.09 -0.01 -0.05 -0.18 -0.00 0.15 0.08 -0.01 -0.01 -0.19 -0.00 0.11 -0.04 0.03 -0.04 -0.09 -0.04 -0.04 -0.08 0.04 -0.01 -0.00 -0.04 -0.01 0.01 0.00 0.01 0.03 -0.08 0.04 0.01 -0.01 -0.04 -0.15 -0.10 0.21 0.30 -0.01 0.13 -0.04 0.08 -0.02 0.07 -0.08 -0.03 0.10 0.01 0.01 0.10 0.21 0.15 -0.02 0.05 -0.09 -0.03 0.09 -0.04 -0.01 -0.03 -0.00 0.09 0.13 -0.04 -0.10 -0.02 -0.04 -0.03 0.04 0.04 0.03 0.01 -0.01 -0.01 -0.13 0.02 -0.02 -0.05 0.18 -0.09 0.19 0.18 -0.07 -0.09 -0.14 -0.01 -0.27 0.04 -0.00 0.03 -0.18 -0.12 -0.09 0.01 -0.09 -0.11 -0.16 -0.11 -0.01 -0.02 0.04 -0.01 -0.05 0.02 -0.09 -0.00 -0.00 -0.09 0.04 0.07 0.00 -0.01 0.02 -0.09 0.02 0.02 -0.07 0.01 0.09 -0.10 0.01 0.05 -0.08 0.04 0.17 -0.14 -0.02 -0.07 0.02 -0.05 0.28 -0.01 -0.14 0.05 0.02 0.03 0.13 0.07 0.02 0.12 0.01 0.02 0.00 0.07 0.01 -0.02 0.05 0.01 -0.04 -0.03 0.04 0.02 -0.08 0.05 0.21 -0.07 -0.03 -0.18 -0.18 -0.18 -0.02 -0.04 0.06 -0.13 0.09 0.06 -0.15 0.05 0.04 -0.16 -0.05 -0.02 0.00 -0.14 0.28 -0.07 -0.15 0.05 0.11 -0.35 -0.00 0.11 0.38 -0.13 -0.24 0.00 -0.03 -0.00 -0.03 -0.11 -0.04 0.01 -0.02 0.01 0.06 0.06 -0.03 -0.05 -0.00 -0.03 -0.10 -0.02 -0.04 0.09 -0.34 0.04 0.00 0.02 -0.04 0.02 -0.02 0.05 0.10 -0.01 -0.18 0.04 -0.00 0.10 0.03 -0.01 -0.03 0.04 -0.08 -0.07 0.12 0.01 0.14 0.09 0.05 -0.01 0.01 -0.04 -0.02 0.05 0.05 0.13 0.14 0.06 0.14 0.07 0.06 0.06 0.13 0.03 0.07 0.04 0.00 -0.04 -0.01 -0.03 0.03 0.02 -0.02 0.06 -0.03 -0.03 0.00 -0.04 -0.01 0.00 -0.03 -0.02 0.01 -0.05 0.01 -0.01 -0.05 0.00 0.01 0.10 -0.13 0.03 0.14 0.03 0.01 0.13 -0.01 -0.15 0.03 -0.00 0.12 -0.01 -0.00 0.00 -0.04 0.03 -0.03 -0.05 0.01 -0.00 -0.09 0.02 0.02 0.02 0.08 0.04 -0.11 -0.08 -0.08 -0.18 0.03 0.09 0.07 -0.01 0.03 -0.05 -0.07 -0.05 0.05 0.07 0.05 0.01 0.02 0.02 0.07 0.03 -0.01 -0.10 0.09 0.09 0.13 0.10 0.07 0.00 -0.04 0.05 0.08 -0.12 0.12 -0.09 -0.12 -0.10 0.04 0.00 0.36 0.04 -0.20 -0.28 -0.02 0.01 0.03 -0.01 0.02 0.04 0.03 0.01 -0.14 0.05 0.02 -0.02 0.00 -0.02 0.04 0.04 0.01 -0.16 0.06 0.02 -0.23 0.05 0.02 -0.11 0.06 0.00 -0.23 0.04 -0.12 0.07 -0.00 0.07 0.03 -0.02 -0.08 -0.10 -0.02 0.06 0.04 0.03 0.05 0.04 -0.03 0.01 -0.01 0.03 -0.01 0.01 0.00 -0.01 -0.02 -0.00 0.05 0.03 0.05 0.00 -0.20 0.10 -0.07 0.24 0.07 -0.18 -0.30 -0.08 -0.01 -0.03 0.07 -0.04 0.02 -0.00 -0.04 -0.04 -0.03 -0.03 0.01 0.02 -0.04 -0.02 -0.26 -0.30 -0.34 -0.05 -0.00 -0.13 0.18 0.01 0.01 -0.15 -0.21 -0.13 0.24 0.36 0.24 0.06 0.12 0.11 0.00 -0.02 0.01 0.04 -0.04 -0.02 -0.05 -0.04 -0.02 0.00 0.08 -0.05 0.01 0.02 -0.03 0.02 0.05 0.04 -0.01 -0.04 -0.15 0.00 0.08 0.11 -0.01 0.03 0.10 0.03 0.09 -0.04 -0.01 0.01 0.03 -0.01 -0.01 0.01 0.03 -0.01 0.20 -0.00 -0.00 0.05 -0.03 0.00 0.09 -0.01 -0.01 0.04 -0.03 0.01 0.11 0.01 0.02 -0.03 0.00 -0.02 -0.03 0.01 0.04 0.03 0.01 -0.02 -0.02 -0.01 -0.02 -0.02 0.01 -0.00 0.00 -0.01 0.00 -0.00 -0.00 0.00 0.01 0.07 0.26 0.12 -0.03 0.01 0.11 -0.03 -0.01 -0.11 0.00 0.08 0.12 0.03 -0.00 0.02 -0.02 0.01 0.01 0.00 0.00 0.03 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 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 0.08 -0.14 -0.01 -0.08 0.15 -0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 -0.01 0.00 0.01 0.01 0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 0.00 0.00 0.00 -0.00 0.01 0.01 0.00 -0.01 0.00 -0.04 0.09 -0.00 0.04 -0.08 0.01 -0.15 0.31 -0.01 0.15 -0.31 -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 0.01 -0.26 0.52 -0.01 0.26 -0.53 -0.00 0.00 -0.01 -0.05 0.07 -0.01 0.03 0.11 -0.01 0.27 -0.00 0.02 0.14 -0.07 0.03 -0.12 -0.05 -0.21 -0.11 0.08 0.11 0.10 0.36 0.19 -0.21 -0.35 -0.19 0.00 0.04 0.02 -0.01 -0.01 0.03 -0.01 -0.02 0.03 -0.06 -0.15 -0.05 0.18 -0.12 0.05 -0.06 -0.03 0.02 0.05 -0.13 -0.09 0.07 -0.02 0.05 -0.13 -0.00 0.09 -0.06 -0.16 -0.03 -0.03 0.04 -0.03 0.04 0.01 -0.02 -0.20 0.06 0.08 -0.02 0.05 -0.03 0.03 0.08 0.03 0.01 0.03 -0.02 0.02 0.05 0.06 0.08 -0.10 0.01 0.00 0.03 -0.06 0.01 -0.00 0.00 -0.01 0.01 -0.03 -0.00 0.02 -0.03 -0.01 -0.01 0.00 0.00 -0.00 -0.00 -0.01 -0.01 0.02 -0.06 0.21 0.10 -0.00 0.04 0.08 0.09 -0.14 -0.08 0.11 0.01 0.06 -0.00 -0.03 0.04 0.01 -0.02 0.03 -0.00 -0.04 0.06 -0.09 0.19 -0.04 0.12 -0.05 -0.02 0.01 0.02 0.04 -0.09 0.05 0.07 0.14 -0.01 0.02 0.03 -0.05 -0.05 -0.05 -0.15 -0.07 0.06 0.08 0.04 -0.02 0.01 0.05 0.15 -0.08 0.04 0.15 -0.02 0.12 -0.08 0.00 -0.00 0.15 -0.20 0.06 -0.24 -0.03 0.02 -0.07 -0.24 -0.15 0.00 0.04 0.16 0.03 -0.01 -0.00 -0.01 0.03 0.04 -0.08 0.09 -0.06 -0.08 -0.01 -0.02 0.06 -0.04 -0.04 -0.08 0.11 -0.08 -0.09 0.09 0.07 -0.06 0.03 -0.04 -0.12 0.06 0.12 -0.01 -0.16 0.03 -0.04 0.12 -0.22 -0.09 0.04 -0.01 0.03 0.07 -0.11 0.04 0.04 -0.12 0.04 0.01 0.02 0.04 -0.02 -0.03 0.07 -0.04 0.06 -0.04 -0.07 -0.04 -0.14 0.06 0.18 -0.02 -0.25 -0.11 0.08 0.08 0.15 0.01 -0.07 0.15 0.02 -0.06 0.09 0.07 -0.11 0.20 0.00 0.06 0.02 0.00 -0.02 -0.02 -0.00 -0.00 0.00 -0.04 0.03 0.04 -0.02 0.01 0.07 0.03 -0.02 -0.02 -0.01 -0.06 -0.03 0.04 0.06 0.03 -0.20 0.12 0.08 -0.16 0.07 -0.03 -0.23 -0.04 -0.13 -0.07 0.03 -0.01 0.35 -0.10 0.07 0.25 0.06 0.02 0.05 -0.11 -0.06 0.11 0.00 -0.07 0.00 0.00 0.00 -0.02 0.03 0.04 -0.06 -0.01 -0.16 0.02 0.00 -0.02 0.04 -0.01 -0.01 -0.04 -0.04 -0.24 -0.04 0.02 0.03 -0.03 -0.02 -0.14 -0.03 0.05 0.18 0.15 -0.06 -0.02 0.07 -0.11 0.19 0.14 0.01 0.04 -0.02 -0.09 0.10 -0.02 -0.05 0.11 -0.02 -0.03 -0.02 -0.03 0.02 0.03 -0.06 0.03 -0.06 -0.04 -0.02 -0.02 -0.04 0.07 0.36 0.04 -0.11 -0.11 0.11 0.02 -0.03 0.02 0.05 -0.13 0.00 0.06 -0.09 -0.07 0.10 -0.20 -0.16 0.10 0.00 0.08 -0.04 -0.01 0.05 0.02 0.03 -0.08 0.04 0.10 0.06 -0.00 0.01 -0.04 -0.02 -0.01 -0.02 0.01 0.00 -0.04 -0.08 -0.04 0.51 -0.35 0.18 0.01 -0.01 -0.06 -0.05 -0.00 -0.07 -0.01 -0.01 0.01 -0.10 0.10 -0.04 0.16 0.13 -0.03 -0.08 0.05 0.01 -0.08 0.09 -0.05 -0.02 0.00 0.01 -0.00 0.00 0.04 0.02 0.05 -0.13 -0.07 -0.08 0.01 -0.04 -0.01 -0.00 0.04 0.08 -0.23 -0.03 0.04 0.01 0.04 -0.06 -0.12 -0.06 -0.04 0.15 -0.07 0.09 -0.03 0.00 -0.08 0.13 0.01 0.07 0.01 -0.00 -0.05 0.07 -0.01 -0.05 0.07 -0.00 -0.00 0.00 -0.01 0.00 0.01 -0.01 0.03 -0.04 -0.03 0.01 0.00 -0.11 -0.04 0.30 -0.14 0.07 -0.01 -0.11 0.09 -0.03 0.01 0.04 -0.08 -0.02 0.04 -0.07 -0.01 0.08 -0.15 -0.05 0.12 -0.07 0.02 -0.06 0.05 0.02 0.01 0.00 0.06 0.00 -0.03 0.14 -0.01 -0.04 -0.02 -0.02 -0.02 -0.02 -0.03 -0.02 -0.02 -0.03 -0.02 0.04 -0.09 -0.17 -0.02 0.01 -0.04 -0.07 -0.01 -0.06 -0.03 0.02 -0.01 0.18 -0.10 0.06 0.12 0.09 -0.02 -0.06 -0.07 0.07 -0.01 0.05 -0.06 -0.01 0.01 0.00 0.00 0.02 -0.01 -0.05 0.07 0.15 -0.08 -0.01 0.08 -0.01 -0.01 -0.01 -0.07 0.14 0.37 -0.06 0.01 -0.12 -0.07 0.06 0.28 -0.06 -0.03 -0.28 0.02 -0.05 0.02 0.02 -0.06 0.11 0.03 0.05 0.00 -0.00 -0.05 0.07 -0.00 -0.04 0.07 -0.00 -0.01 0.00 -0.00 0.00 0.01 -0.01 0.02 -0.04 -0.02 0.01 -0.01 -0.05 -0.07 -0.55 -0.08 -0.05 0.10 0.01 0.07 -0.03 0.00 0.03 -0.07 0.00 0.03 -0.06 -0.01 0.07 -0.14 0.03 -0.08 0.03 -0.01 -0.03 -0.01 -0.15 0.01 -0.13 0.26 0.15 0.14 0.50 -0.03 0.30 -0.14 0.05 -0.01 -0.20 -0.01 -0.12 -0.20 -0.32 -0.28 -0.07 0.08 0.01 -0.01 0.01 0.01 0.00 -0.00 0.01 0.01 0.17 0.06 -0.03 0.02 -0.01 -0.02 -0.02 0.01 0.02 0.02 -0.01 0.01 -0.02 0.01 -0.06 0.09 -0.01 0.11 0.14 0.14 0.01 -0.01 -0.01 0.02 0.01 -0.01 -0.15 -0.01 -0.09 0.04 -0.05 -0.05 -0.01 -0.01 0.02 0.03 0.00 -0.04 -0.00 0.02 0.05 0.01 0.01 -0.01 0.00 0.02 -0.03 0.00 -0.02 -0.00 0.00 0.01 -0.02 0.00 0.01 -0.02 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.12 0.12 -0.05 -0.00 0.03 0.10 0.03 0.02 -0.02 0.01 -0.02 0.00 0.00 -0.01 0.02 0.00 -0.01 0.02 0.00 -0.02 0.04 0.01 -0.09 0.02 -0.02 -0.08 0.01 0.36 0.24 0.20 -0.28 0.10 -0.16 0.10 0.15 -0.04 -0.22 -0.33 -0.19 0.08 -0.09 0.11 -0.05 -0.21 0.11 -0.00 0.05 -0.02 -0.11 0.08 0.08 -0.07 -0.05 0.01 -0.00 0.26 -0.08 -0.06 0.05 -0.02 0.03 -0.07 0.03 0.03 0.03 -0.01 0.05 -0.05 0.03 0.03 0.08 0.03 -0.02 0.18 -0.06 -0.02 0.02 -0.03 0.02 0.02 0.02 -0.03 -0.13 0.06 0.05 -0.03 0.03 -0.07 -0.00 -0.03 0.04 0.02 0.03 -0.04 0.04 -0.00 0.03 0.03 -0.01 0.06 0.04 -0.09 0.06 -0.06 -0.00 0.04 0.04 -0.07 0.03 0.04 -0.07 0.04 -0.01 -0.02 0.03 0.02 -0.00 0.03 -0.01 0.05 0.03 0.10 0.03 -0.05 0.04 0.01 0.02 0.04 -0.00 0.02 -0.09 -0.02 0.06 -0.03 0.04 0.04 -0.01 0.05 0.03 -0.06 0.15 0.05 -0.11 0.03 0.03 0.06 -0.01 0.08 0.06 0.05 -0.07 0.02 -0.04 0.01 0.04 -0.00 -0.07 -0.08 -0.04 0.02 -0.01 0.03 -0.02 -0.07 0.02 -0.07 0.11 0.00 0.28 -0.22 -0.21 0.18 0.15 -0.00 0.04 0.06 -0.01 0.10 -0.09 0.04 -0.08 0.17 -0.09 -0.04 -0.05 0.03 -0.11 0.11 -0.06 0.02 0.02 0.00 0.01 0.04 -0.02 0.04 -0.01 0.00 0.01 0.02 -0.03 -0.01 -0.03 0.01 0.05 -0.05 -0.04 0.03 0.01 0.02 0.04 0.02 -0.06 0.02 0.02 0.00 -0.05 -0.05 0.01 -0.16 -0.09 0.21 -0.15 0.15 0.00 -0.11 -0.10 0.16 -0.07 -0.09 0.16 -0.13 0.01 0.05 -0.09 -0.05 0.01 -0.09 0.04 -0.11 0.03 0.03 0.01 0.04 0.03 0.03 -0.01 -0.07 0.00 -0.03 0.22 0.07 -0.17 0.07 -0.10 -0.11 0.03 -0.13 -0.10 0.14 -0.37 0.05 -0.19 0.04 0.33 0.43 -0.01 0.03 0.02 -0.01 0.04 0.03 -0.01 0.04 -0.00 0.05 0.03 -0.04 -0.04 0.00 -0.06 -0.00 0.02 0.04 0.01 -0.21 -0.32 0.00 -0.04 0.05 0.03 -0.03 -0.04 -0.02 -0.20 0.03 -0.08 -0.08 0.01 -0.00 0.05 0.03 -0.00 -0.05 -0.04 -0.01 -0.03 0.02 0.01 -0.05 0.03 0.03 -0.07 0.04 0.03 -0.19 0.04 -0.11 -0.03 -0.16 0.08 0.02 -0.01 -0.00 -0.13 -0.10 0.06 0.02 0.20 -0.12 -0.17 -0.26 0.13 -0.04 -0.06 -0.03 -0.03 -0.01 -0.00 0.02 0.00 -0.02 0.01 0.01 -0.01 0.03 0.02 -0.02 0.02 -0.00 -0.02 0.03 0.00 -0.01 0.03 0.01 -0.00 0.03 -0.00 0.01 -0.13 0.04 -0.02 -0.25 -0.15 -0.06 -0.12 0.00 0.02 -0.03 0.02 -0.01 0.04 -0.00 0.01 0.02 0.00 0.01 0.04 -0.01 0.04 -0.02 0.08 -0.02 0.04 0.03 -0.04 -0.00 0.05 -0.00 0.07 -0.05 -0.13 0.06 0.04 -0.07 -0.03 -0.03 -0.03 0.01 -0.01 0.01 -0.01 -0.03 0.02 -0.12 -0.04 0.12 -0.04 0.07 0.04 -0.02 -0.05 -0.03 0.10 -0.00 0.09 -0.03 -0.07 0.03 0.05 0.06 -0.01 -0.07 0.02 0.22 -0.07 0.01 -0.06 0.02 0.03 -0.02 0.02 0.02 -0.04 0.03 0.05 0.43 -0.04 -0.11 -0.33 -0.00 -0.01 0.00 -0.04 0.01 -0.03 0.01 0.03 0.42 -0.06 -0.12 -0.37 0.02 -0.12 -0.13 -0.07 -0.03 0.08 0.01 -0.01 -0.01 -0.02 0.01 -0.04 0.04 0.02 0.00 0.02 -0.02 -0.01 0.05 0.00 0.00 0.03 -0.00 -0.00 0.05 0.01 0.00 0.04 0.03 -0.01 0.01 -0.13 -0.19 -0.06 -0.01 0.16 -0.05 -0.00 -0.11 0.04 0.00 0.00 0.01 0.01 0.00 0.05 0.02 0.00 -0.07 0.17 -0.04 -0.01 0.01 -0.00 -0.01 0.08 -0.02 0.06 0.01 -0.07 -0.00 0.03 0.06 -0.04 -0.05 -0.05 0.03 -0.03 0.02 -0.01 -0.03 0.04 -0.11 -0.21 0.03 0.05 -0.17 -0.10 0.06 0.17 0.08 -0.01 -0.02 0.01 0.17 0.24 -0.09 -0.16 -0.25 0.06 0.14 0.19 -0.02 0.23 -0.10 0.01 -0.01 0.06 -0.02 0.00 0.05 -0.00 -0.02 -0.03 0.04 0.08 -0.10 -0.00 0.00 -0.01 0.00 -0.10 0.01 0.01 0.07 -0.03 0.04 -0.11 -0.16 0.02 0.10 -0.12 0.00 0.23 0.21 -0.07 -0.01 0.00 0.03 0.09 -0.12 0.05 -0.09 -0.08 0.01 -0.08 0.07 0.06 -0.12 -0.04 0.00 -0.10 0.01 0.02 -0.16 -0.00 -0.02 -0.01 0.07 -0.03 0.05 -0.15 -0.01 0.04 0.23 -0.05 0.11 -0.15 0.09 -0.08 -0.00 -0.02 -0.03 -0.02 -0.02 -0.17 0.02 -0.07 -0.00 0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 0.01 -0.00 -0.01 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.01 0.01 -0.00 -0.04 -0.16 -0.03 0.14 0.22 0.17 -0.02 0.00 -0.00 -0.11 -0.08 0.02 0.48 0.08 -0.03 0.02 -0.06 0.02 -0.01 -0.06 0.04 -0.01 -0.01 0.01 -0.01 -0.00 0.00 -0.02 0.01 0.01 0.01 -0.01 -0.01 0.00 0.00 -0.00 -0.00 0.00 0.01 -0.02 0.01 0.02 0.01 -0.00 -0.01 -0.02 0.01 -0.00 -0.03 -0.10 0.04 0.00 -0.02 -0.10 0.12 -0.10 -0.01 -0.06 -0.02 -0.19 -0.15 0.17 -0.12 -0.07 0.02 -0.07 -0.18 0.09 -0.04 -0.19 -0.01 0.17 -0.02 -0.00 0.00 -0.04 0.00 -0.01 0.03 -0.06 0.05 -0.00 -0.06 0.01 0.06 0.02 0.05 -0.16 0.02 0.07 -0.18 -0.10 0.49 -0.05 0.17 -0.04 -0.01 0.04 0.01 -0.09 0.20 -0.05 0.06 0.04 -0.01 -0.13 0.02 0.17 -0.16 -0.05 -0.07 0.10 -0.00 0.03 -0.04 -0.12 0.12 -0.17 -0.03 -0.04 -0.00 0.05 0.03 -0.00 -0.06 -0.03 0.22 -0.17 0.07 -0.15 -0.09 0.03 0.09 0.12 -0.04 -0.03 -0.10 -0.07 -0.11 0.04 0.02 0.10 0.10 -0.14 0.13 0.02 -0.05 0.21 -0.13 -0.13 -0.00 -0.06 0.17 0.00 0.01 -0.01 -0.01 0.01 -0.08 0.22 -0.16 -0.14 -0.05 -0.05 0.15 0.18 -0.19 0.10 -0.10 -0.11 0.01 -0.02 -0.00 -0.01 -0.05 0.05 -0.01 0.02 0.04 -0.01 0.02 -0.03 -0.04 0.03 0.03 -0.00 0.02 -0.00 -0.02 0.06 -0.00 0.02 0.19 0.10 -0.08 0.24 -0.16 0.09 -0.02 -0.10 -0.05 -0.04 0.07 -0.01 0.01 0.01 0.01 -0.01 0.01 0.01 0.06 -0.02 0.08 0.05 -0.08 0.02 -0.02 -0.01 -0.00 -0.10 0.32 -0.14 0.26 -0.01 0.08 -0.04 -0.14 0.04 0.00 -0.07 -0.24 0.19 -0.19 0.13 -0.08 0.03 0.19 0.20 0.06 0.01 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.19 -0.26 -0.01 0.06 -0.02 0.01 -0.01 -0.02 0.01 -0.00 0.02 0.01 0.00 -0.00 -0.00 -0.15 0.22 -0.10 -0.11 -0.06 0.03 -0.13 0.00 0.03 -0.01 0.11 -0.07 -0.04 0.05 -0.02 -0.03 -0.01 0.03 -0.08 0.06 0.06 0.03 0.11 -0.06 -0.06 0.15 -0.04 -0.00 0.00 0.01 0.00 -0.00 -0.00 0.01 -0.02 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 0.00 -0.23 0.31 -0.17 -0.03 0.17 -0.04 0.05 -0.00 0.02 -0.01 -0.01 -0.00 0.01 0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.14 0.04 -0.01 0.14 0.04 -0.02 -0.00 0.00 -0.01 -0.01 -0.00 -0.01 0.00 0.02 0.05 0.01 -0.01 -0.03 0.00 0.02 0.08 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.00 -0.01 0.00 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 0.01 0.00 0.00 0.03 -0.01 -0.04 -0.20 -0.00 -0.05 -0.15 0.08 -0.12 0.05 -0.08 -0.10 0.05 0.12 -0.05 0.15 -0.11 -0.04 0.16 -0.00 0.21 -0.14 0.00 -0.00 -0.00 -0.00 0.00 0.02 0.00 0.02 0.06 0.00 -0.07 -0.18 0.26 0.01 0.17 -0.24 0.03 0.20 -0.00 0.50 -0.45 0.04 -0.06 0.01 0.03 0.03 -0.00 -0.02 0.01 0.01 -0.01 0.02 0.02 -0.02 -0.01 0.02 -0.16 0.05 0.08 0.05 0.08 -0.12 0.07 -0.09 0.10 0.04 -0.00 0.00 -0.12 -0.03 0.01 0.14 -0.06 -0.01 0.05 -0.02 0.00 0.27 0.03 -0.00 -0.04 -0.11 0.03 -0.16 0.06 -0.02 -0.10 0.04 -0.02 0.09 -0.04 -0.08 0.05 -0.01 -0.03 0.02 -0.00 -0.00 -0.14 0.04 -0.02 0.08 -0.01 -0.06 -0.02 0.01 -0.00 -0.03 -0.01 -0.00 -0.05 0.06 -0.02 -0.05 0.01 -0.01 -0.07 0.13 -0.05 -0.02 -0.14 0.08 -0.02 -0.09 0.05 0.02 -0.05 -0.08 -0.03 -0.07 -0.08 0.05 0.13 -0.06 -0.05 0.12 -0.06 0.02 0.07 0.20 0.09 -0.13 -0.06 0.02 0.04 0.00 -0.18 0.06 -0.04 -0.23 -0.05 -0.04 0.19 0.20 -0.06 -0.21 0.21 -0.05 0.03 -0.00 0.45 -0.01 0.03 -0.00 -0.02 0.01 0.00 0.03 -0.01 -0.01 0.00 -0.05 -0.09 0.02 0.10 -0.00 0.25 -0.10 -0.11 -0.13 -0.10 0.20 -0.11 0.12 -0.21 0.01 -0.00 -0.01 -0.12 -0.05 -0.01 0.16 -0.14 -0.06 0.01 -0.03 0.06 0.06 -0.00 0.00 -0.03 -0.00 -0.02 0.00 0.02 -0.03 -0.05 0.01 -0.03 -0.09 0.07 0.13 -0.02 0.05 0.04 0.04 -0.05 0.00 0.02 0.02 0.07 -0.12 0.01 0.12 -0.00 -0.03 -0.08 0.08 -0.05 -0.01 -0.00 0.01 0.04 0.09 -0.04 0.00 -0.02 0.02 -0.02 -0.05 -0.11 0.07 -0.05 0.00 0.05 -0.05 -0.04 -0.04 0.02 -0.12 -0.08 -0.01 0.20 -0.00 0.00 0.14 -0.03 0.04 0.12 0.19 -0.04 0.22 0.14 0.14 -0.03 -0.07 0.02 0.01 -0.05 -0.06 0.03 0.04 0.11 0.26 -0.01 -0.19 0.27 -0.01 0.04 0.00 0.34 -0.03 0.02 -0.02 -0.01 -0.03 0.00 -0.00 -0.00 0.01 -0.00 0.06 0.10 -0.00 -0.11 -0.01 -0.05 0.05 0.01 0.08 0.01 -0.05 -0.00 -0.02 0.09 -0.05 -0.00 0.02 -0.11 -0.15 -0.07 0.08 -0.15 -0.08 -0.03 0.09 -0.09 -0.17 0.00 0.00 -0.02 0.06 -0.05 0.13 -0.02 0.07 0.09 -0.05 -0.05 -0.01 -0.04 -0.05 -0.03 -0.05 -0.03 -0.03 0.04 -0.01 0.11 -0.07 -0.13 0.01 0.01 -0.05 0.02 0.04 0.20 -0.02 0.03 -0.07 0.05 -0.08 -0.08 -0.01 0.01 0.07 0.08 -0.08 0.02 0.00 0.01 0.01 0.01 0.10 0.04 -0.16 -0.06 -0.01 0.16 -0.06 -0.02 -0.14 0.19 0.10 0.16 0.19 0.09 0.01 0.15 0.07 -0.03 -0.09 -0.05 -0.12 0.01 0.35 0.13 -0.02 0.04 0.19 0.12 0.23 -0.03 0.25 0.11 0.07 0.24 0.11 -0.00 -0.03 -0.03 0.00 0.00 -0.03 0.00 0.01 0.01 0.01 -0.00 0.00 -0.01 0.03 0.01 -0.01 -0.02 0.02 0.05 -0.02 -0.02 -0.02 -0.02 0.05 -0.03 0.03 -0.04 -0.01 0.00 0.04 0.04 0.06 0.03 -0.01 0.03 0.02 0.03 0.01 -0.03 0.06 -0.00 0.00 0.01 -0.01 0.01 -0.03 0.03 0.02 -0.05 0.01 0.00 0.00 0.00 0.01 0.02 -0.01 -0.02 0.03 -0.02 -0.03 -0.01 -0.04 -0.22 -0.03 0.00 0.03 -0.01 0.07 0.33 0.04 -0.05 -0.24 -0.00 -0.02 -0.16 0.01 -0.01 0.18 -0.03 0.03 0.00 -0.02 -0.02 0.02 -0.02 -0.04 -0.01 0.06 0.03 0.01 -0.07 -0.00 -0.01 0.05 -0.04 -0.05 -0.07 -0.06 -0.05 0.01 -0.05 0.00 0.04 0.03 0.03 0.00 0.07 0.78 -0.02 0.03 0.05 -0.07 -0.02 -0.03 0.01 -0.06 -0.06 -0.07 -0.06 -0.06 0.01 -0.00 0.08 -0.02 0.01 0.01 0.02 -0.01 -0.00 0.00 -0.05 0.02 -0.05 0.15 0.25 -0.01 -0.27 -0.06 0.13 0.11 -0.13 0.17 -0.09 0.14 -0.25 0.07 0.07 -0.10 0.00 -0.02 0.01 0.05 0.03 0.01 0.03 0.02 0.17 0.32 -0.16 0.06 0.04 -0.02 -0.01 -0.02 0.01 -0.06 0.00 -0.00 -0.03 0.03 0.01 -0.02 -0.10 -0.08 0.03 -0.15 -0.13 0.12 0.07 0.00 -0.04 -0.08 0.08 -0.15 0.06 -0.05 0.09 0.02 -0.12 -0.01 0.01 0.14 0.02 -0.04 0.08 -0.02 -0.12 -0.08 -0.01 0.07 -0.01 -0.01 -0.05 0.03 -0.01 -0.03 -0.01 0.06 0.01 -0.00 -0.07 -0.01 -0.01 0.06 -0.03 -0.06 -0.07 -0.04 -0.06 0.00 -0.04 0.03 0.11 -0.10 0.01 -0.03 -0.17 -0.35 -0.12 0.03 -0.02 -0.08 -0.04 -0.10 0.05 -0.02 -0.08 -0.09 -0.02 -0.08 0.01 0.01 0.13 -0.00 0.03 -0.01 -0.03 -0.01 -0.02 0.06 0.01 0.04 -0.02 0.36 -0.02 -0.08 -0.20 0.25 0.01 -0.15 0.12 -0.12 0.11 0.01 0.13 0.04 -0.10 0.04 -0.04 -0.01 0.05 0.09 0.05 0.06 -0.05 -0.02 -0.11 -0.15 -0.32 -0.00 -0.03 0.01 0.02 0.05 -0.02 0.11 0.05 0.03 -0.01 -0.02 0.00 0.02 -0.02 -0.01 -0.04 0.05 -0.19 -0.07 -0.07 -0.06 0.11 0.05 -0.09 0.04 -0.08 0.08 -0.05 -0.03 0.05 0.04 0.02 0.30 -0.01 0.01 0.05 0.10 0.04 -0.10 0.03 -0.03 0.03 -0.09 -0.04 0.04 -0.06 0.00 -0.01 0.02 0.06 0.04 -0.08 -0.07 -0.04 0.01 0.03 -0.02 -0.09 -0.06 -0.06 0.02 -0.02 0.03 0.10 -0.01 0.04 0.13 0.02 -0.31 0.17 0.02 0.02 0.05 0.01 -0.03 -0.06 0.02 -0.07 -0.18 -0.01 -0.05 0.02 0.01 0.11 -0.02 0.03 -0.01 -0.03 -0.03 0.00 -0.00 -0.04 -0.00 0.02 -0.12 -0.00 0.06 0.07 -0.09 -0.07 0.10 -0.01 0.09 -0.03 -0.09 -0.01 -0.03 0.11 -0.02 -0.05 0.01 0.10 0.19 0.09 0.13 -0.11 -0.05 -0.11 0.09 0.07 -0.02 0.01 -0.01 0.04 0.09 -0.02 0.20 0.04 -0.02 0.03 -0.03 0.02 -0.07 -0.01 0.02 -0.07 0.00 0.11 -0.08 0.01 0.00 0.17 0.01 0.03 0.03 0.02 -0.08 -0.01 -0.04 -0.02 0.02 0.03 -0.02 0.03 -0.07 0.03 0.07 0.05 0.01 0.10 -0.03 0.01 -0.18 -0.09 0.07 -0.10 0.01 -0.02 0.04 0.10 0.09 -0.17 -0.16 -0.09 0.02 0.07 -0.06 -0.22 -0.13 -0.13 0.02 -0.04 0.08 -0.21 -0.06 -0.06 0.00 0.02 -0.00 0.22 0.04 -0.01 0.13 0.02 -0.01 -0.11 0.06 -0.17 -0.42 -0.01 -0.10 0.03 0.04 0.25 -0.02 -0.01 0.00 0.02 -0.02 0.01 -0.09 0.31 -0.13 0.06 -0.15 0.23 -0.06 -0.15 -0.20 -0.02 -0.29 0.13 -0.22 0.11 0.03 0.25 0.02 -0.14 -0.07 0.03 -0.00 0.01 0.04 0.02 0.03 -0.02 -0.00 0.08 0.18 0.04 -0.03 0.06 -0.02 -0.02 0.01 -0.00 0.01 -0.03 0.01 0.05 0.00 -0.00 0.03 0.15 -0.08 0.01 -0.14 0.02 0.04 0.13 0.03 0.00 -0.11 0.07 0.08 -0.09 0.15 0.11 0.04 -0.04 -0.09 0.06 -0.07 0.07 -0.06 0.00 -0.11 -0.05 0.00 0.07 0.02 -0.01 -0.03 -0.03 0.03 0.00 0.02 -0.01 0.02 -0.01 0.04 -0.05 -0.03 -0.02 0.02 0.01 -0.04 -0.07 -0.02 -0.04 -0.01 -0.01 0.04 0.06 0.31 -0.10 -0.23 -0.11 -0.01 -0.08 0.02 0.02 0.07 0.03 0.05 0.01 0.04 -0.10 -0.11 0.01 -0.04 -0.00 0.02 0.10 -0.01 0.01 -0.00 -0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.01 0.00 -0.00 -0.01 0.00 0.01 0.00 0.00 -0.01 0.01 -0.00 0.01 -0.01 0.00 -0.00 -0.06 -0.07 0.04 -0.02 0.09 -0.02 -0.03 0.00 -0.01 -0.05 -0.01 -0.00 -0.09 0.05 -0.01 0.05 -0.01 0.00 0.01 0.04 0.01 -0.02 0.00 0.01 -0.02 0.00 0.01 -0.02 0.00 -0.01 0.05 -0.01 -0.00 0.01 -0.00 -0.00 0.01 -0.01 0.01 0.01 0.01 0.01 0.02 -0.02 0.01 0.02 0.00 0.00 0.02 -0.02 0.02 0.05 -0.06 0.06 -0.03 0.06 -0.03 0.07 0.06 -0.30 -0.01 -0.13 0.34 0.11 -0.07 -0.03 -0.01 0.06 -0.11 0.03 -0.02 0.07 -0.05 0.00 -0.01 -0.00 -0.01 -0.00 0.06 -0.03 -0.05 0.07 -0.02 -0.28 0.21 -0.17 0.26 0.01 0.28 -0.57 0.04 0.02 0.16 0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 -0.00 -0.00 -0.01 0.01 -0.01 -0.01 -0.01 0.00 -0.01 -0.00 -0.01 0.00 0.01 -0.00 0.00 -0.01 0.00 -0.02 0.00 0.09 0.03 0.05 0.03 -0.07 -0.07 0.03 0.02 0.01 0.07 0.00 -0.00 0.12 -0.05 -0.00 -0.03 0.03 -0.01 -0.01 -0.04 0.06 0.02 0.00 -0.01 0.02 -0.01 -0.01 0.01 -0.00 0.01 -0.04 0.02 -0.00 -0.00 -0.00 0.01 -0.02 0.01 -0.00 -0.00 -0.01 -0.01 -0.03 0.01 -0.01 -0.01 0.01 0.00 -0.02 0.04 0.01 -0.07 0.07 -0.05 0.01 -0.08 0.03 -0.12 0.20 -0.14 0.03 -0.09 0.09 -0.16 0.05 0.15 0.02 -0.02 0.03 -0.04 0.03 -0.08 0.04 0.01 0.00 0.02 0.02 0.00 -0.03 -0.02 -0.17 -0.08 -0.31 -0.55 -0.28 -0.15 0.42 -0.01 0.04 -0.05 -0.05 -0.05 -0.19 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 0.02 0.02 0.01 -0.01 -0.02 0.01 -0.01 0.00 0.01 0.01 0.00 0.02 -0.01 0.02 -0.01 0.00 -0.00 -0.00 -0.03 -0.07 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 0.00 0.00 -0.00 0.00 -0.01 -0.01 -0.00 0.00 -0.00 0.01 0.00 -0.01 -0.00 -0.00 0.00 -0.01 -0.03 -0.01 0.01 -0.02 0.01 -0.01 0.03 -0.00 0.04 -0.07 -0.01 -0.03 0.03 -0.00 -0.01 0.03 -0.02 -0.02 0.01 -0.01 0.01 -0.03 0.02 -0.00 0.00 -0.01 -0.00 -0.00 -0.03 0.08 0.23 0.01 0.33 0.88 -0.00 -0.07 0.14 -0.04 0.01 -0.02 -0.01 0.03 -0.03 0.01 0.01 -0.00 -0.04 -0.00 -0.00 -0.01 0.05 -0.03 0.01 -0.07 0.10 0.02 -0.04 -0.10 -0.01 -0.03 0.03 -0.01 0.01 -0.03 0.05 0.01 0.01 0.02 -0.15 0.02 -0.04 -0.05 -0.03 -0.05 0.05 0.03 -0.04 0.26 -0.04 0.08 -0.13 0.05 0.01 -0.00 0.00 0.04 0.11 -0.05 -0.16 0.00 -0.02 -0.07 0.02 0.00 -0.06 -0.04 0.05 -0.03 -0.14 -0.02 0.06 0.20 -0.06 0.02 -0.02 -0.00 -0.15 -0.07 0.01 0.20 -0.09 0.05 -0.14 0.04 0.02 0.27 0.11 0.01 -0.14 -0.04 -0.00 0.03 0.02 -0.02 -0.05 -0.03 0.03 0.01 -0.02 -0.04 0.05 0.07 -0.03 0.03 -0.03 0.03 0.09 0.01 0.05 0.05 0.01 -0.05 -0.15 0.05 -0.05 0.46 0.19 0.00 0.23 0.02 -0.01 -0.17 0.07 0.20 0.06 -0.05 0.09 0.15 -0.06 0.14 0.05 -0.01 -0.08 0.00 0.01 0.01 -0.01 -0.00 0.02 0.06 0.01 0.04 0.06 0.21 -0.13 0.06 -0.17 -0.00 0.04 -0.08 0.12 0.05 0.07 -0.05 -0.02 0.09 0.03 0.00 -0.02 0.05 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.10 -0.01 0.00 0.01 -0.00 0.00 -0.00 0.01 -0.03 -0.09 0.00 0.01 0.02 -0.16 -0.09 -0.09 -0.16 0.02 -0.10 -0.04 0.05 0.50 -0.01 0.09 0.31 -0.03 -0.11 -0.05 -0.03 -0.05 -0.18 0.05 -0.05 -0.41 -0.02 -0.03 -0.22 0.03 0.05 0.06 0.00 -0.02 -0.05 -0.00 -0.00 -0.00 -0.00 0.01 0.01 0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.01 0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.24 -0.16 -0.13 0.07 0.06 -0.01 0.00 0.00 0.02 0.01 0.01 0.00 0.01 -0.01 0.01 -0.01 -0.01 0.01 0.00 0.01 0.00 0.02 -0.06 0.01 -0.03 -0.06 0.01 -0.03 0.00 0.00 -0.03 0.00 0.01 -0.04 0.02 0.03 0.01 0.02 -0.04 -0.03 -0.01 0.08 -0.05 -0.02 -0.04 -0.10 -0.23 0.04 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.15 -0.07 0.05 -0.02 -0.05 0.01 -0.02 0.04 -0.01 0.09 0.04 0.01 0.05 -0.02 0.01 0.21 -0.02 -0.06 0.16 -0.03 -0.07 0.02 0.12 0.03 0.03 0.17 0.01 -0.02 0.03 0.03 -0.07 0.07 -0.04 -0.07 0.15 -0.06 -0.11 -0.02 -0.03 -0.08 0.31 -0.04 0.02 -0.06 -0.01 -0.00 -0.00 -0.00 -0.01 0.04 0.01 0.02 -0.02 0.01 -0.01 -0.01 0.01 0.03 -0.01 -0.02 -0.02 -0.00 -0.01 0.01 -0.00 0.01 0.40 -0.01 0.07 -0.10 0.31 -0.06 0.21 -0.16 -0.44 0.10 0.05 0.08 0.04 0.01 -0.04 -0.03 0.01 -0.04 0.01 0.03 0.02 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.02 0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.01 0.01 0.00 -0.00 0.01 0.00 -0.02 -0.08 0.01 -0.01 0.01 0.02 0.00 -0.00 0.02 -0.00 -0.01 -0.00 0.00 0.00 0.00 0.02 0.00 -0.00 0.01 0.00 -0.01 0.00 -0.00 -0.00 0.01 0.00 -0.02 0.00 -0.01 -0.00 0.03 -0.00 0.00 0.01 0.05 0.00 0.01 -0.01 0.00 -0.03 -0.09 -0.02 -0.01 0.04 0.02 -0.01 0.04 -0.03 0.03 -0.02 0.02 0.02 -0.02 -0.01 -0.02 0.03 0.04 0.00 0.01 0.00 0.03 -0.00 -0.04 0.30 0.90 0.00 -0.06 -0.12 -0.05 0.06 -0.11 0.04 0.06 -0.11 -0.01 -0.04 -0.01 0.00 -0.02 0.00 -0.00 -0.01 -0.01 0.01 0.12 0.00 0.02 -0.04 -0.03 0.08 0.10 0.03 0.12 -0.22 0.26 0.16 0.13 -0.09 -0.26 0.19 0.01 -0.02 -0.04 -0.03 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.05 -0.03 0.13 0.01 -0.02 -0.01 0.00 0.00 0.01 0.01 0.03 0.03 -0.00 -0.01 -0.00 -0.07 -0.16 -0.26 -0.01 0.02 0.04 0.03 0.02 -0.17 0.01 -0.03 -0.23 -0.12 -0.25 -0.13 0.02 0.03 -0.04 -0.03 0.06 0.08 -0.02 0.03 0.22 -0.03 0.04 0.01 -0.01 0.01 0.05 -0.00 0.01 -0.02 -0.00 -0.02 -0.04 -0.01 -0.01 0.02 0.01 -0.01 0.02 -0.01 0.01 -0.01 0.01 0.01 -0.01 0.00 -0.01 0.02 -0.20 -0.26 -0.33 -0.07 0.06 0.23 0.03 0.01 0.03 -0.00 0.01 0.04 -0.02 0.04 -0.07 0.02 0.04 -0.08 -0.00 -0.02 -0.02 -0.01 -0.00 0.00 -0.01 -0.02 0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.04 -0.01 -0.00 -0.04 -0.04 -0.01 -0.02 0.02 0.02 -0.01 -0.04 0.01 0.03 0.00 0.00 -0.01 -0.00 -0.05 0.05 0.02 -0.04 -0.07 -0.00 -0.04 -0.01 0.00 0.00 -0.00 0.01 0.00 0.01 0.08 -0.01 0.07 -0.04 0.00 -0.00 -0.00 -0.00 0.06 0.03 -0.01 -0.01 0.08 -0.00 0.05 -0.05 0.02 -0.01 0.00 -0.00 -0.01 0.02 0.02 -0.02 -0.05 0.13 -0.06 0.03 0.14 0.01 0.04 -0.12 -0.02 0.06 -0.12 0.06 -0.03 0.05 0.00 -0.05 0.05 0.08 0.06 -0.11 -0.01 -0.00 -0.00 -0.10 -0.03 0.02 0.02 0.20 0.50 -0.07 -0.09 -0.26 0.07 -0.20 0.39 -0.02 -0.22 0.42 0.09 -0.01 0.12 -0.00 -0.01 0.01 -0.01 -0.02 0.00 0.01 -0.04 0.01 0.02 0.08 -0.05 -0.01 -0.09 -0.03 -0.04 0.06 -0.06 -0.04 -0.03 0.02 0.10 -0.04 0.01 -0.03 -0.02 -0.05 -0.00 -0.01 -0.01 -0.02 0.02 0.01 0.01 -0.03 0.05 0.04 -0.03 -0.01 0.03 -0.00 0.03 0.02 0.06 0.03 -0.08 -0.00 -0.00 -0.05 0.04 0.08 -0.06 0.01 -0.02 0.01 0.10 0.18 0.06 -0.09 -0.33 0.03 0.06 0.03 0.07 -0.01 -0.27 0.00 0.06 -0.13 0.02 0.03 0.41 -0.01 -0.00 0.09 -0.05 0.04 0.07 -0.02 0.02 -0.05 -0.03 -0.07 -0.09 -0.02 -0.00 0.04 0.02 -0.00 0.04 -0.02 0.03 -0.00 0.05 0.01 -0.01 0.04 -0.03 0.02 -0.06 0.06 0.08 -0.10 0.02 0.55 0.07 -0.01 -0.14 -0.11 0.03 0.14 -0.06 0.07 -0.12 0.06 0.07 -0.13 0.04 -0.04 -0.08 0.01 0.01 0.00 0.02 0.05 -0.00 -0.01 0.00 0.00 -0.01 0.00 0.01 -0.00 -0.01 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.02 -0.01 -0.01 -0.01 0.07 0.01 -0.02 0.02 0.03 0.02 0.05 -0.06 -0.03 0.03 0.07 0.01 -0.09 0.01 0.01 -0.06 0.01 -0.06 -0.04 -0.07 0.02 0.18 -0.00 -0.03 0.06 -0.01 -0.03 0.03 -0.01 -0.02 -0.03 -0.14 0.10 -0.09 0.04 -0.17 -0.00 0.01 0.01 -0.12 -0.09 -0.09 -0.02 -0.14 -0.02 -0.11 0.11 0.13 -0.02 0.04 0.02 0.08 -0.05 0.01 0.06 -0.03 0.10 0.08 0.15 0.14 0.05 -0.00 -0.06 -0.03 0.01 -0.06 0.03 -0.08 -0.02 -0.10 0.00 0.02 -0.15 0.05 -0.04 0.11 -0.01 0.01 0.10 0.13 0.26 -0.08 0.04 0.37 0.24 -0.07 -0.31 0.13 -0.14 0.21 -0.09 -0.12 0.24 -0.14 0.06 0.18 0.00 0.01 -0.00 0.01 0.02 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.01 -0.00 -0.00 0.02 0.01 0.00 -0.01 -0.01 -0.01 -0.01 0.01 0.01 0.00 0.01 -0.00 -0.00 -0.08 -0.21 0.00 0.01 -0.02 0.01 -0.05 -0.15 0.03 -0.09 -0.18 0.02 -0.01 -0.01 0.01 -0.00 -0.00 -0.01 -0.05 0.02 -0.02 0.01 0.04 -0.00 -0.00 0.00 -0.03 -0.03 0.02 -0.02 -0.05 -0.02 -0.01 0.01 -0.04 -0.02 0.00 0.01 0.00 0.25 0.68 -0.02 0.00 0.00 -0.01 0.01 0.03 -0.01 0.00 0.00 -0.01 -0.01 -0.00 0.01 0.02 0.01 -0.00 -0.02 -0.01 0.05 -0.00 -0.00 0.04 -0.01 -0.00 0.01 0.01 -0.09 0.00 -0.15 -0.49 0.05 0.08 0.23 -0.01 0.01 0.00 -0.03 -0.01 0.00 0.05 0.01 0.00 -0.00 0.03 -0.00 0.03 0.05 -0.00 -0.02 0.01 -0.00 -0.01 -0.03 0.04 -0.00 0.03 0.01 0.01 -0.01 0.00 0.00 0.01 0.02 -0.04 0.00 -0.01 0.07 0.05 -0.01 -0.11 -0.11 -0.05 -0.09 0.12 0.06 -0.01 0.04 -0.03 0.01 0.06 0.01 0.07 0.04 -0.02 0.02 0.01 0.03 0.08 -0.10 0.05 0.12 -0.03 -0.06 0.07 -0.01 -0.03 -0.07 -0.13 0.10 -0.04 -0.00 -0.03 -0.01 -0.00 0.00 -0.07 -0.12 -0.02 -0.09 -0.13 -0.02 -0.03 0.04 0.02 -0.08 -0.00 0.00 0.09 -0.03 -0.10 -0.17 0.03 -0.04 -0.09 -0.02 0.04 -0.07 0.04 0.03 -0.08 -0.04 -0.01 0.04 0.16 0.09 0.03 -0.17 -0.08 0.44 -0.03 0.01 0.20 -0.04 -0.01 -0.05 0.02 0.07 -0.05 0.05 0.05 0.14 -0.09 0.01 -0.19 0.13 -0.11 -0.19 0.03 -0.16 0.45 0.04 -0.14 0.00 -0.01 0.00 -0.01 -0.01 -0.00 0.01 -0.00 0.00 0.00 0.02 -0.02 0.00 -0.02 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.01 -0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.01 -0.01 0.00 0.01 -0.01 0.02 0.00 -0.00 0.01 0.01 -0.02 -0.06 -0.02 0.00 -0.01 0.00 -0.03 -0.04 -0.04 0.01 0.02 -0.02 0.00 0.01 0.02 0.03 -0.04 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.04 0.00 0.02 0.03 0.01 -0.01 0.00 -0.00 0.02 -0.01 -0.00 -0.01 0.00 -0.00 -0.00 0.07 -0.10 0.01 0.07 0.23 0.01 -0.00 -0.01 -0.02 -0.00 -0.02 0.03 -0.04 0.04 -0.04 -0.04 0.04 0.00 -0.03 0.08 -0.07 0.01 0.00 0.02 -0.01 0.01 -0.02 0.05 0.15 -0.01 -0.07 -0.14 0.03 0.23 -0.48 -0.07 0.23 -0.48 -0.01 0.28 -0.43 0.02 -0.04 0.00 -0.00 -0.01 -0.00 0.03 -0.03 0.01 0.03 0.13 -0.13 0.00 -0.16 -0.08 -0.02 0.02 -0.02 -0.02 -0.01 -0.01 0.08 -0.01 0.02 -0.02 -0.05 0.01 -0.03 -0.03 -0.02 -0.02 0.03 0.01 0.13 0.03 0.26 -0.04 0.02 -0.01 0.00 0.02 0.00 -0.07 -0.06 0.02 0.14 -0.04 0.02 -0.19 0.03 0.06 -0.11 0.02 0.03 0.11 -0.00 -0.26 -0.11 0.05 -0.01 0.01 0.02 0.01 -0.04 0.12 0.07 0.03 0.02 0.10 -0.09 0.06 -0.04 0.00 0.02 -0.03 0.07 -0.01 0.01 -0.04 -0.00 0.02 0.02 0.01 -0.04 -0.03 -0.00 0.05 -0.04 -0.04 0.03 -0.00 0.08 -0.01 -0.02 -0.04 -0.08 0.13 0.02 -0.04 -0.30 0.04 0.00 0.11 0.07 -0.00 -0.11 -0.04 0.01 0.19 -0.01 0.02 -0.08 -0.13 0.31 -0.11 -0.17 0.29 0.14 -0.15 0.32 -0.02 0.05 -0.01 0.02 0.04 -0.00 -0.00 -0.01 0.01 0.01 0.07 -0.07 -0.00 -0.08 -0.04 -0.00 0.02 -0.02 -0.02 0.00 0.04 0.02 -0.01 -0.00 0.01 0.01 -0.00 0.01 0.01 0.03 0.00 -0.02 0.02 0.05 0.03 0.17 0.02 0.00 -0.00 -0.02 0.01 0.04 0.07 0.02 0.00 -0.06 0.04 0.02 0.03 -0.03 -0.05 -0.01 0.01 0.00 -0.04 -0.14 -0.09 0.06 -0.00 0.02 0.01 0.01 0.00 0.03 -0.16 0.07 -0.13 -0.09 0.04 0.07 -0.04 -0.00 -0.11 0.10 -0.03 -0.01 0.01 -0.01 0.01 -0.08 0.14 -0.03 -0.06 -0.13 0.00 0.06 -0.14 0.02 0.08 -0.13 -0.00 -0.07 0.08 0.04 -0.01 0.11 -0.05 -0.02 0.03 0.05 -0.06 -0.03 -0.14 0.09 -0.01 0.09 0.01 -0.03 -0.06 0.06 0.06 0.01 0.18 -0.38 0.08 0.20 -0.36 -0.06 0.19 -0.48 0.02 -0.05 0.01 -0.02 -0.03 0.00 0.00 0.00 -0.01 -0.01 -0.04 0.04 0.00 0.05 0.03 0.00 -0.01 0.01 0.02 -0.01 -0.04 -0.01 0.01 0.00 -0.00 -0.01 0.00 -0.01 -0.02 0.02 -0.01 -0.00 0.03 -0.01 -0.01 -0.11 -0.05 0.02 -0.02 -0.03 0.03 0.05 -0.07 -0.07 0.02 0.12 0.01 0.04 -0.05 0.03 0.05 -0.00 -0.01 -0.00 0.05 0.10 0.04 -0.08 0.02 -0.02 -0.01 -0.01 -0.00 -0.07 0.16 -0.05 0.12 0.07 -0.02 -0.10 0.06 -0.01 0.10 -0.07 0.02 0.07 -0.01 0.03 -0.01 -0.11 0.22 0.02 -0.03 -0.21 -0.02 0.09 -0.15 -0.01 0.08 -0.17 -0.01 -0.01 0.12 -0.00 -0.07 0.09 0.05 -0.01 0.02 -0.07 0.06 0.03 0.16 -0.05 0.01 -0.11 -0.08 -0.07 0.18 0.06 0.08 -0.07 0.19 -0.33 -0.04 0.16 -0.33 0.04 0.19 -0.44 -0.02 0.04 -0.01 0.01 0.03 -0.00 0.02 -0.02 -0.03 -0.01 -0.03 0.05 -0.04 0.01 0.01 0.01 -0.08 0.07 0.10 -0.05 -0.25 -0.07 0.03 0.01 -0.07 -0.09 0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.15 -0.04 -0.14 -0.00 0.02 -0.01 0.00 -0.02 0.01 -0.03 -0.04 0.01 0.01 0.03 -0.01 -0.18 0.23 0.34 0.03 0.01 -0.02 0.13 -0.09 0.05 -0.00 0.05 -0.01 -0.04 0.00 0.04 0.14 -0.11 0.02 -0.10 -0.12 0.00 0.09 -0.01 0.01 -0.12 0.21 -0.05 -0.00 0.01 -0.00 0.00 0.00 -0.00 0.03 -0.00 0.00 -0.01 0.00 0.00 -0.01 -0.00 -0.00 -0.01 0.01 0.01 -0.01 -0.01 -0.01 0.02 -0.00 -0.00 -0.12 0.48 0.36 -0.01 0.28 0.08 -0.02 -0.04 0.04 -0.01 0.02 -0.01 -0.03 0.01 0.00 -0.03 -0.00 -0.00 0.02 0.00 -0.00 -0.01 0.01 -0.00 -0.00 0.00 -0.00 0.01 0.01 0.01 0.00 -0.03 0.02 0.03 0.06 0.03 -0.01 0.04 -0.03 -0.04 0.02 0.09 0.07 -0.01 0.01 -0.04 -0.04 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.02 -0.06 -0.01 0.02 -0.01 -0.00 -0.04 0.01 -0.05 -0.07 0.01 0.00 0.06 -0.02 -0.09 -0.08 -0.09 -0.04 -0.01 -0.00 0.04 -0.02 0.02 0.00 0.03 0.05 0.00 -0.01 -0.03 0.07 -0.04 -0.00 0.01 -0.01 0.04 0.05 -0.01 0.01 0.01 0.07 -0.16 -0.00 0.02 0.00 0.01 0.00 0.00 0.05 0.00 -0.00 -0.01 0.01 0.00 -0.01 -0.00 -0.00 -0.02 0.03 0.01 -0.02 -0.03 -0.01 0.03 -0.00 -0.00 -0.23 -0.18 -0.17 0.05 0.23 0.83 -0.05 -0.08 -0.00 -0.03 0.04 -0.01 -0.05 0.01 0.01 -0.05 -0.01 -0.01 0.03 0.00 -0.00 0.01 -0.01 0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 -0.00 0.02 -0.02 -0.02 -0.05 -0.03 0.01 -0.03 0.02 0.03 -0.01 -0.06 -0.06 0.00 -0.01 0.03 0.03 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.03 0.02 0.05 0.01 -0.01 0.00 0.00 0.02 -0.01 0.03 0.03 -0.03 -0.01 -0.04 0.02 0.09 0.06 0.06 0.03 0.01 0.00 -0.04 0.02 -0.00 -0.00 -0.01 0.08 0.00 0.01 0.02 -0.05 0.03 -0.01 0.00 0.03 0.04 -0.04 0.00 -0.00 0.03 -0.09 -0.15 0.01 -0.00 -0.00 -0.01 -0.00 -0.00 -0.04 -0.01 0.00 0.01 -0.00 -0.00 0.01 0.00 0.00 0.01 -0.02 -0.01 0.02 0.02 0.01 -0.02 0.00 0.00 0.20 0.13 0.12 -0.07 0.03 0.91 0.02 0.03 -0.05 0.00 -0.02 0.02 0.03 -0.01 -0.01 0.04 0.01 0.01 -0.02 -0.00 -0.00 -0.01 0.02 -0.00 -0.02 -0.02 0.00 -0.02 -0.01 -0.00 -0.00 0.04 -0.04 -0.03 -0.08 -0.05 0.01 -0.03 0.02 0.03 -0.01 -0.05 -0.09 0.00 -0.02 -0.01 0.00 -0.00 -0.01 -0.02 -0.01 -0.00 0.01 0.01 -0.13 0.03 0.10 -0.06 0.02 -0.01 -0.02 -0.18 0.06 -0.09 -0.18 0.06 -0.04 0.28 -0.11 0.22 0.05 0.03 0.04 0.02 0.04 -0.11 0.01 -0.01 0.09 -0.01 -0.02 0.02 0.01 0.03 0.03 -0.08 0.02 0.12 0.10 -0.01 0.07 -0.04 0.02 0.13 0.07 0.03 -0.04 0.02 0.01 0.08 0.00 -0.00 0.26 0.03 -0.00 -0.05 0.01 0.01 -0.05 -0.01 -0.01 -0.07 0.12 0.05 -0.10 -0.12 -0.05 0.11 -0.00 -0.00 0.39 0.11 0.13 0.15 0.06 -0.14 -0.05 -0.21 0.08 -0.15 0.22 -0.12 -0.21 0.03 0.09 -0.24 -0.02 -0.08 0.11 0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 0.01 -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 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 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 0.00 -0.03 0.05 0.00 -0.05 0.11 -0.00 0.05 -0.11 0.00 -0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 -0.02 0.31 -0.62 0.00 -0.31 0.62 0.00 0.00 -0.01 0.01 -0.02 0.00 0.02 0.02 -0.00 0.01 0.00 -0.00 -0.00 -0.01 0.02 0.01 0.03 0.02 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 0.03 0.00 0.01 0.04 0.04 -0.00 -0.01 -0.02 -0.01 0.01 -0.01 -0.01 0.09 -0.01 -0.02 -0.04 -0.19 0.07 -0.05 -0.10 0.04 0.19 0.25 -0.08 0.00 0.18 -0.06 -0.09 -0.00 0.01 0.00 -0.02 -0.04 0.03 0.01 -0.00 0.00 -0.00 0.04 -0.02 -0.00 -0.01 -0.10 0.08 -0.02 -0.13 -0.07 0.00 -0.09 0.01 -0.01 -0.11 -0.16 -0.00 -0.12 -0.07 0.02 0.11 0.02 0.03 0.22 0.05 -0.03 -0.02 0.01 -0.00 -0.03 0.02 0.00 -0.05 0.09 0.05 -0.10 -0.11 -0.05 0.06 0.00 -0.00 -0.12 0.01 0.00 -0.33 -0.25 0.11 0.46 0.16 -0.02 0.02 0.19 -0.09 -0.14 0.06 0.02 -0.19 -0.06 -0.04 0.06 0.06 0.04 -0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.01 -0.02 -0.02 -0.00 -0.00 0.00 -0.00 0.00 0.01 -0.03 -0.00 -0.01 -0.04 -0.04 0.00 -0.09 -0.18 -0.09 0.07 -0.18 -0.09 -0.08 -0.00 0.00 0.02 -0.05 0.02 0.01 0.04 0.01 -0.09 0.11 -0.04 0.06 -0.10 0.06 0.06 -0.00 -0.01 -0.01 0.04 0.04 0.01 0.01 0.00 -0.05 0.02 -0.00 0.04 -0.00 -0.00 0.14 -0.04 0.02 0.01 -0.01 0.00 0.09 0.00 0.00 0.02 0.00 -0.00 -0.09 0.00 0.00 0.03 0.31 0.15 0.02 -0.01 -0.10 0.04 0.22 0.11 -0.02 0.21 0.11 0.13 -0.08 -0.04 -0.15 -0.09 -0.04 0.00 0.04 0.01 0.03 -0.03 -0.03 0.12 0.05 0.01 -0.08 0.10 -0.05 0.05 -0.10 0.12 -0.00 -0.12 -0.10 -0.04 -0.14 -0.11 0.03 0.52 0.32 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 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 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 -0.03 0.06 0.00 -0.03 0.06 -0.00 0.06 -0.12 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.19 -0.36 -0.00 0.18 -0.35 0.02 -0.37 0.72 -0.01 0.01 -0.00 0.01 0.01 -0.00 -0.01 -0.01 0.01 0.01 -0.01 -0.01 -0.03 -0.08 -0.05 -0.01 0.00 0.00 -0.02 0.01 0.03 -0.09 0.00 -0.02 -0.09 -0.10 0.01 0.04 0.09 0.05 -0.04 0.09 0.05 -0.18 -0.02 -0.02 -0.00 -0.14 0.05 -0.05 0.08 -0.03 -0.12 0.24 -0.08 0.20 -0.11 0.04 0.13 -0.00 -0.02 -0.03 0.18 0.11 0.08 0.04 0.02 -0.14 0.08 -0.01 0.14 -0.01 -0.01 0.28 -0.01 0.02 -0.02 -0.10 0.01 0.16 0.05 -0.01 0.01 -0.04 0.00 -0.14 -0.03 0.00 0.06 -0.17 -0.03 0.08 0.08 -0.00 -0.03 -0.13 -0.07 0.00 -0.11 -0.07 -0.09 0.09 0.04 0.03 -0.01 -0.01 0.01 -0.02 0.01 -0.02 -0.12 -0.11 0.29 0.09 0.02 -0.04 0.22 -0.07 0.24 -0.10 0.02 0.00 0.11 0.11 -0.08 0.02 0.06 -0.01 -0.23 -0.22 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 -0.02 0.01 0.01 -0.09 0.05 -0.07 -0.16 -0.08 -0.02 0.02 -0.00 -0.04 0.02 0.07 -0.13 0.01 -0.02 0.02 0.02 -0.00 -0.01 -0.02 -0.01 0.01 -0.02 -0.01 0.14 -0.06 -0.12 -0.01 0.04 -0.02 0.02 -0.04 0.01 0.08 -0.08 0.03 -0.07 0.06 -0.02 -0.01 0.02 0.00 0.05 0.51 0.19 0.00 -0.01 0.02 0.03 -0.01 0.00 0.28 -0.07 -0.06 -0.10 0.03 -0.02 -0.02 -0.01 -0.01 -0.08 0.00 -0.01 -0.03 0.00 0.00 0.06 0.00 0.00 -0.03 0.03 -0.00 -0.03 -0.03 0.01 0.00 0.03 0.02 -0.00 0.02 0.01 0.02 -0.03 -0.01 0.01 0.02 0.01 -0.00 0.00 -0.00 -0.50 -0.28 -0.27 -0.10 -0.03 -0.01 0.09 -0.08 0.04 -0.07 0.07 -0.03 -0.02 -0.04 -0.03 0.02 0.02 0.00 0.00 0.04 0.03 -0.01 0.04 -0.01 -0.02 -0.03 0.00 -0.01 0.04 -0.03 -0.03 0.06 -0.06 -0.01 0.01 -0.01 -0.00 -0.00 0.01 -0.01 0.00 0.02 0.00 0.00 0.00 0.07 0.09 -0.01 0.01 0.02 0.01 -0.01 0.01 0.01 0.26 -0.02 -0.11 0.02 -0.06 0.02 -0.03 0.06 -0.02 -0.14 0.11 -0.04 0.09 -0.10 0.04 -0.05 -0.04 0.06 0.06 -0.10 0.26 -0.19 -0.03 0.01 0.01 -0.05 0.01 0.01 0.01 -0.05 -0.06 -0.30 0.05 0.15 0.32 -0.04 -0.03 -0.12 0.02 0.02 0.03 -0.01 -0.09 -0.00 -0.00 0.06 -0.03 0.01 0.04 0.05 -0.02 -0.00 -0.04 -0.02 0.01 -0.01 -0.01 -0.03 0.06 0.03 -0.02 -0.06 -0.03 -0.01 -0.00 0.00 -0.28 -0.07 -0.08 -0.41 -0.14 0.02 -0.25 0.14 -0.10 0.06 -0.13 0.06 0.08 0.11 0.06 0.01 -0.08 -0.03 -0.02 -0.03 -0.03 0.01 -0.02 0.00 0.01 0.02 -0.00 -0.04 0.12 -0.11 -0.04 0.16 -0.16 -0.00 0.03 -0.02 -0.01 -0.02 0.02 -0.03 0.00 0.05 -0.08 -0.00 -0.01 -0.04 -0.05 0.01 -0.00 -0.01 -0.01 0.01 -0.01 -0.00 -0.03 0.01 -0.12 -0.01 0.02 -0.01 0.02 -0.04 0.01 0.10 -0.05 0.02 -0.04 0.08 -0.03 0.12 -0.15 0.18 0.02 -0.36 0.43 0.08 0.01 0.04 -0.03 0.03 -0.00 0.16 0.06 -0.11 0.03 0.14 -0.03 -0.08 -0.15 0.01 0.00 0.07 -0.01 -0.04 -0.02 0.00 0.05 -0.00 0.00 -0.05 0.01 -0.01 -0.02 -0.03 0.01 -0.00 0.03 0.02 -0.01 -0.00 0.00 0.01 -0.07 -0.04 0.02 0.07 0.03 0.03 -0.00 -0.00 -0.29 -0.29 -0.06 0.16 0.06 0.00 0.17 -0.07 0.06 -0.00 0.10 -0.05 -0.15 -0.15 -0.07 -0.10 0.14 0.07 0.03 0.01 0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 0.00 0.00 0.00 -0.00 0.01 -0.00 -0.00 0.01 0.00 0.00 0.01 -0.00 0.00 -0.01 -0.02 0.01 0.00 -0.02 0.01 -0.02 0.03 -0.01 0.04 0.03 -0.01 -0.01 0.02 -0.02 -0.00 0.01 -0.01 -0.02 -0.00 -0.00 -0.01 0.00 0.00 -0.02 0.00 0.01 0.01 -0.04 0.01 0.02 0.03 -0.00 0.01 -0.01 0.00 0.00 -0.00 -0.00 -0.02 -0.01 0.00 -0.04 -0.00 0.00 0.03 0.00 -0.00 -0.02 0.02 0.01 -0.03 -0.03 -0.01 -0.01 -0.15 -0.08 0.01 0.16 0.08 0.10 -0.00 -0.00 0.01 0.04 -0.01 -0.04 -0.02 0.00 -0.01 0.03 -0.01 0.06 0.04 -0.02 -0.50 -0.38 -0.18 -0.47 0.43 0.22 0.12 -0.01 -0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.24 0.19 0.02 0.03 -0.02 0.01 0.04 0.00 -0.01 -0.12 0.04 -0.01 -0.00 0.02 -0.06 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.05 0.01 -0.05 -0.00 0.01 -0.00 0.00 -0.00 0.00 0.02 -0.01 0.00 -0.01 0.01 -0.00 0.03 0.43 -0.34 -0.12 -0.19 0.13 0.01 -0.00 0.00 -0.01 0.00 -0.00 0.14 0.19 -0.04 -0.00 0.02 -0.01 -0.01 -0.01 -0.00 -0.01 0.01 -0.00 -0.02 -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 0.02 0.01 0.00 -0.02 -0.01 -0.01 0.00 0.00 -0.20 0.39 -0.49 -0.01 0.00 0.00 0.03 -0.01 0.01 -0.01 0.01 -0.01 0.07 0.05 0.02 0.07 -0.06 -0.03 -0.02 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.02 -0.05 0.00 -0.01 0.04 0.02 0.06 0.05 -0.03 -0.04 0.03 -0.07 0.01 0.09 -0.17 0.01 -0.01 0.03 0.04 -0.01 0.01 0.01 0.00 0.00 -0.00 -0.00 -0.04 0.04 0.11 0.01 0.00 -0.00 -0.02 0.04 -0.01 -0.05 0.01 -0.00 -0.03 -0.07 0.03 -0.10 0.05 0.17 0.01 -0.17 -0.37 0.03 -0.03 -0.02 0.06 -0.04 0.01 0.51 0.03 -0.20 -0.04 -0.00 0.00 0.02 0.03 0.00 -0.02 -0.07 0.01 0.01 0.06 -0.01 -0.01 0.01 -0.00 0.08 -0.00 0.00 0.04 0.04 -0.02 -0.01 -0.03 -0.02 0.00 0.01 0.01 -0.03 0.00 0.00 -0.03 -0.01 -0.00 0.03 -0.00 -0.00 -0.14 -0.40 0.20 -0.14 -0.01 -0.01 -0.14 0.04 -0.04 -0.13 -0.14 0.06 -0.15 -0.05 -0.02 -0.19 0.08 0.04 0.03 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.03 -0.03 -0.01 -0.03 0.02 -0.02 -0.05 -0.02 0.04 -0.24 0.14 -0.01 -0.02 0.10 0.12 -0.04 0.05 -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 0.02 -0.03 0.11 0.12 0.18 -0.03 -0.01 0.01 0.01 0.00 0.00 -0.00 -0.28 0.54 -0.54 0.00 0.01 -0.00 -0.01 -0.01 0.00 0.00 0.00 -0.00 0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.37 0.15 0.05 0.01 0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.00 -0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 -0.00 -0.00 -0.00 0.01 -0.00 0.01 -0.01 -0.00 -0.01 -0.01 0.00 0.01 -0.01 0.01 -0.00 -0.01 0.02 -0.00 0.00 0.01 0.01 -0.00 0.02 0.02 0.01 0.01 -0.01 -0.01 -0.00 -0.00 -0.02 0.03 0.04 -0.02 -0.06 0.10 -0.03 0.02 -0.05 0.02 -0.13 -0.17 0.07 0.02 -0.01 -0.03 -0.00 0.02 0.07 0.02 -0.00 0.01 0.06 -0.03 0.01 -0.07 -0.00 0.03 -0.04 0.08 -0.02 -0.03 -0.07 0.01 -0.02 -0.04 0.01 -0.00 0.04 -0.00 0.01 0.04 -0.01 0.23 -0.00 0.00 0.08 0.08 -0.03 -0.01 -0.08 -0.04 0.02 0.05 0.03 -0.09 0.03 0.02 -0.10 -0.03 -0.01 0.07 0.00 -0.00 -0.01 0.06 -0.06 0.10 0.08 -0.01 -0.03 -0.04 0.01 -0.43 -0.35 0.16 -0.39 -0.11 -0.04 -0.47 0.17 0.09 0.07 0.03 0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 0.01 0.01 -0.00 0.01 0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.04 -0.02 -0.00 0.00 0.00 -0.00 -0.03 -0.01 -0.00 -0.02 -0.01 -0.03 -0.01 -0.01 0.03 -0.02 -0.01 0.01 0.06 0.03 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.47 -0.21 -0.09 0.43 -0.24 -0.12 0.04 0.61 0.29 -0.00 0.01 -0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 0.01 0.01 -0.00 0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 0.00 -0.07 -0.11 0.02 0.00 0.01 0.00 0.01 -0.01 -0.01 0.03 -0.00 0.01 0.02 0.07 -0.02 -0.01 0.03 -0.01 0.12 -0.08 0.03 -0.06 -0.02 0.01 -0.02 0.01 0.01 -0.00 -0.01 -0.04 -0.08 -0.00 -0.01 -0.12 0.16 -0.03 0.03 -0.01 -0.03 0.07 -0.17 0.03 0.03 0.12 -0.01 0.08 0.32 -0.05 -0.01 -0.20 0.03 0.03 0.01 -0.00 0.08 -0.00 -0.00 -0.02 -0.02 0.01 0.00 -0.03 -0.01 0.01 0.04 0.02 -0.03 0.02 0.01 -0.03 -0.01 -0.01 0.02 -0.00 -0.00 0.05 -0.01 0.06 -0.40 -0.39 0.03 0.48 -0.24 0.13 -0.14 -0.06 0.03 -0.11 -0.02 -0.01 -0.12 0.04 0.02 0.02 -0.02 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 0.01 0.01 0.00 0.01 -0.02 -0.01 0.03 -0.01 0.01 -0.05 -0.07 0.03 0.01 -0.06 0.02 -0.00 0.09 -0.03 -0.15 0.01 -0.01 -0.02 0.01 0.00 0.02 -0.01 -0.01 -0.07 0.02 -0.01 -0.09 -0.03 -0.00 0.01 -0.01 -0.01 0.07 -0.05 0.01 -0.06 0.05 -0.01 -0.02 0.04 -0.01 0.04 -0.03 0.01 0.31 -0.06 0.03 0.01 -0.01 -0.01 -0.00 0.06 -0.01 -0.01 -0.02 -0.01 -0.02 0.05 0.02 -0.00 0.01 0.00 -0.01 0.01 0.00 0.02 -0.01 -0.00 -0.00 0.02 0.01 0.62 0.23 -0.01 -0.50 0.30 -0.15 -0.06 0.07 -0.05 -0.02 -0.00 -0.00 0.03 -0.01 -0.01 0.02 -0.05 -0.02 -0.00 -0.00 0.00 0.01 0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 0.01 0.01 -0.00 0.01 0.00 -0.01 0.01 0.02 0.00 0.00 0.01 0.01 0.01 -0.00 -0.01 -0.01 -0.00 -0.00 0.00 0.00 0.08 -0.02 0.00 0.01 0.02 -0.01 -0.01 0.02 -0.01 0.04 -0.04 0.01 0.05 -0.00 -0.00 -0.01 0.03 0.02 -0.01 -0.01 -0.01 -0.13 0.11 -0.02 -0.03 0.01 -0.00 0.01 -0.06 -0.07 -0.02 -0.02 0.00 -0.10 -0.02 -0.00 0.03 -0.06 0.01 0.04 -0.06 0.01 -0.11 0.03 -0.02 0.01 -0.01 -0.00 -0.01 -0.03 0.01 0.02 0.01 0.01 -0.01 -0.01 -0.00 -0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.11 0.11 0.09 0.83 0.28 -0.01 0.27 -0.14 0.08 0.02 -0.02 0.01 -0.06 -0.02 -0.01 0.01 -0.01 -0.00 -0.01 -0.05 -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 -0.04 -0.03 -0.02 0.03 -0.03 -0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.01 -0.01 0.01 -0.00 0.01 0.01 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.02 -0.01 0.00 0.00 -0.01 0.00 -0.00 0.01 0.01 -0.00 0.01 -0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 -0.00 0.01 -0.00 0.00 -0.01 0.00 0.07 -0.06 -0.03 -0.06 -0.03 0.03 0.19 0.05 0.02 -0.12 0.05 0.03 -0.02 0.08 0.04 -0.01 0.03 0.02 -0.01 0.00 0.00 -0.00 -0.01 -0.01 -0.09 -0.02 0.00 -0.04 0.02 -0.01 0.14 0.10 -0.02 -0.58 -0.16 -0.06 0.29 -0.12 -0.06 -0.05 -0.57 -0.28 -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 0.00 -0.00 -0.05 -0.00 0.02 -0.02 -0.08 -0.03 -0.01 -0.02 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.03 0.00 0.03 0.00 0.01 -0.00 -0.00 0.01 -0.00 0.01 -0.01 0.00 0.01 -0.00 0.00 -0.10 -0.07 -0.06 0.22 -0.01 -0.04 -0.05 0.04 0.00 -0.01 0.01 -0.00 0.04 0.22 0.26 -0.01 -0.02 0.00 -0.04 0.00 -0.00 0.02 -0.00 0.00 0.02 -0.03 0.01 -0.03 0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.58 -0.50 -0.31 0.29 0.08 0.00 0.10 -0.05 0.03 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 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -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 -0.04 -0.07 0.10 0.05 -0.00 0.00 0.00 -0.01 -0.00 0.00 0.01 -0.01 0.01 0.00 0.01 -0.00 -0.03 0.01 -0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.01 -0.00 0.00 -0.00 0.01 -0.00 -0.01 0.02 -0.00 0.01 0.00 -0.00 0.04 -0.02 0.01 0.12 0.01 -0.00 -0.09 -0.02 0.00 0.14 0.19 0.09 0.24 -0.23 -0.12 0.01 0.05 0.03 0.00 -0.09 -0.04 -0.17 -0.00 0.00 -0.00 -0.00 0.00 0.02 0.01 -0.00 -0.12 0.07 -0.03 0.13 0.11 -0.02 -0.33 -0.08 -0.03 -0.62 0.23 0.12 -0.18 0.23 0.12 0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 -0.03 0.05 -0.03 0.03 -0.03 -0.04 -0.03 -0.02 -0.00 0.05 -0.01 -0.02 0.02 0.05 0.04 0.01 0.02 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.11 0.02 0.04 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.02 -0.00 -0.00 0.00 -0.01 0.00 -0.10 0.09 -0.00 0.41 -0.05 0.01 -0.00 -0.02 0.03 0.04 -0.01 0.00 -0.04 -0.20 -0.15 0.01 0.03 -0.00 -0.02 -0.00 -0.00 0.01 0.03 -0.01 0.03 0.00 0.00 -0.01 0.00 0.00 -0.02 -0.00 0.00 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 0.00 0.00 -0.01 0.00 0.00 -0.41 0.65 -0.30 -0.13 -0.07 0.00 -0.03 0.00 -0.01 -0.03 -0.03 0.02 -0.00 -0.01 -0.00 0.04 -0.01 -0.01 -0.01 -0.03 -0.02 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 0.00 -0.03 -0.04 -0.02 -0.01 0.03 0.02 0.02 -0.00 -0.00 0.00 -0.02 0.01 -0.03 0.01 -0.01 0.01 -0.02 0.01 -0.06 -0.08 0.03 0.01 -0.00 0.00 -0.03 0.00 0.00 -0.02 -0.00 -0.00 0.03 0.01 -0.00 0.00 0.01 0.01 0.00 0.00 -0.00 -0.02 -0.00 -0.00 0.01 0.04 -0.01 0.01 -0.02 0.00 0.02 0.03 -0.01 -0.18 0.01 0.02 0.27 0.15 -0.05 0.09 0.13 0.05 -0.08 -0.15 -0.07 0.05 -0.02 -0.01 0.08 0.04 0.02 -0.05 0.03 0.02 0.04 -0.05 0.03 -0.03 -0.04 0.00 0.04 -0.04 0.01 -0.59 -0.40 0.19 -0.01 -0.04 -0.02 0.33 -0.10 -0.05 -0.07 -0.26 -0.13 0.01 -0.01 0.00 0.00 0.01 -0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 0.01 0.01 0.00 -0.00 -0.01 0.00 0.00 -0.00 -0.01 -0.01 -0.00 -0.00 -0.03 -0.05 0.01 0.01 0.01 0.00 0.00 -0.01 -0.00 0.10 -0.01 -0.01 0.01 -0.00 0.00 0.00 0.01 -0.00 -0.04 -0.01 -0.00 0.08 0.01 -0.00 -0.01 -0.00 0.00 -0.04 0.01 -0.00 -0.20 -0.37 0.04 0.16 -0.30 0.06 0.01 0.02 0.02 0.25 0.25 -0.04 -0.37 0.15 -0.04 -0.17 0.29 -0.06 0.38 0.08 0.01 -0.14 0.02 -0.01 0.01 0.00 0.00 -0.02 -0.04 0.01 -0.02 -0.02 -0.01 -0.01 0.02 0.01 -0.01 -0.01 -0.00 -0.00 0.00 0.00 0.01 0.00 0.00 0.07 -0.13 0.08 -0.11 -0.15 -0.01 -0.15 0.04 -0.03 0.11 0.03 -0.01 0.03 0.01 0.01 0.01 -0.00 -0.00 0.02 0.01 0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.02 0.01 0.01 -0.01 0.01 0.01 -0.00 0.00 0.00 0.00 0.01 -0.00 0.03 -0.02 0.02 0.01 0.00 -0.00 -0.02 0.01 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 -0.00 0.00 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.00 0.01 0.01 -0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.00 0.01 -0.01 0.01 0.04 0.37 0.17 -0.07 -0.04 -0.03 0.24 -0.20 -0.10 -0.25 -0.14 -0.07 -0.31 -0.14 -0.06 0.28 -0.17 -0.09 0.02 0.28 0.14 -0.00 0.00 -0.00 0.02 0.02 -0.00 -0.01 0.01 -0.00 0.12 0.10 -0.04 0.29 0.12 0.06 -0.33 0.16 0.09 -0.01 -0.14 -0.08 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 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.03 -0.05 0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 0.10 -0.02 -0.00 -0.01 -0.01 0.00 0.02 -0.03 0.01 -0.19 0.01 -0.01 0.00 -0.01 0.00 -0.02 0.01 -0.01 -0.00 -0.00 0.01 -0.20 0.16 -0.03 0.27 0.18 -0.02 0.01 0.00 0.00 -0.10 0.06 -0.02 -0.07 -0.22 0.02 0.17 0.05 0.00 0.07 -0.08 0.01 0.05 -0.03 0.01 0.01 0.00 0.00 -0.04 0.02 -0.01 0.00 -0.01 -0.00 -0.00 0.01 0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.08 -0.09 0.08 -0.46 -0.33 0.04 -0.50 0.13 -0.09 0.15 0.08 -0.04 -0.00 0.00 0.00 -0.02 0.01 0.00 0.00 0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 0.01 0.02 0.00 -0.00 0.00 0.01 0.00 0.01 -0.00 -0.02 0.01 -0.00 -0.01 -0.01 -0.02 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 -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 -0.01 -0.17 -0.01 -0.03 0.02 -0.02 -0.00 0.01 -0.00 0.01 0.01 -0.00 0.07 0.09 0.01 -0.00 -0.01 0.00 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.96 -0.19 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 0.02 -0.00 -0.00 -0.01 0.00 -0.01 -0.00 -0.01 -0.01 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.02 0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 -0.18 -0.03 -0.11 0.08 0.01 0.09 -0.00 -0.01 0.01 -0.02 -0.01 0.00 0.07 0.03 0.01 0.00 0.02 -0.00 0.02 -0.01 0.00 0.01 -0.00 0.00 -0.01 0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.80 -0.02 0.55 -0.02 0.01 -0.00 0.01 0.00 0.00 -0.01 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.02 0.00 -0.01 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 -0.00 -0.00 -0.00 -0.00 -0.00 -0.07 -0.06 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.08 0.02 0.00 -0.01 -0.06 0.02 -0.00 0.01 -0.00 0.11 0.04 -0.00 0.02 0.01 -0.01 0.02 -0.01 0.03 0.01 0.00 -0.05 -0.32 -0.21 0.02 -0.15 -0.22 0.03 -0.00 0.01 0.00 -0.16 0.29 -0.06 0.33 -0.03 0.02 0.41 0.12 0.00 -0.21 0.10 -0.02 -0.02 0.07 -0.03 0.01 -0.00 -0.00 -0.01 -0.02 0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.20 0.08 -0.14 0.19 0.30 -0.03 -0.18 0.19 -0.04 -0.10 -0.05 0.02 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 0.01 -0.00 0.01 0.03 0.02 -0.02 -0.00 -0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 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 -0.04 -0.01 -0.00 -0.03 0.01 -0.00 0.00 0.00 0.00 0.03 0.02 -0.00 0.01 -0.02 0.00 -0.01 -0.03 0.01 0.02 0.01 -0.00 0.01 -0.00 0.00 -0.14 0.12 0.05 0.01 0.00 -0.02 -0.04 -0.19 -0.09 0.15 0.03 0.01 0.20 0.06 0.03 -0.05 -0.08 -0.04 -0.08 0.10 0.05 -0.01 0.00 -0.01 -0.08 -0.03 0.00 0.13 -0.06 0.03 -0.00 -0.00 -0.01 -0.61 -0.31 -0.14 -0.12 -0.06 -0.03 -0.13 -0.46 -0.22 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.02 0.00 0.00 0.01 -0.03 -0.02 0.01 -0.00 0.00 -0.01 -0.02 0.01 -0.02 0.02 -0.01 -0.01 0.00 -0.00 0.03 0.02 -0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.04 0.00 -0.00 -0.04 0.02 -0.00 0.00 0.00 0.00 0.04 0.02 -0.00 0.01 -0.03 0.00 -0.01 -0.04 0.01 0.03 0.01 -0.00 0.03 0.01 -0.00 -0.15 -0.10 -0.04 0.05 -0.02 0.03 0.14 -0.03 -0.02 -0.02 0.18 0.09 -0.04 0.08 0.04 0.19 -0.07 -0.04 -0.09 -0.09 -0.04 -0.01 0.00 -0.01 -0.12 -0.05 0.00 0.12 -0.05 0.02 -0.22 -0.13 0.06 -0.10 0.07 0.04 -0.55 0.33 0.18 -0.07 0.44 0.22 0.01 0.00 -0.00 0.00 -0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.04 0.01 -0.00 0.01 0.00 -0.00 -0.01 -0.00 -0.04 0.01 -0.01 -0.00 -0.04 0.01 0.00 0.00 -0.00 -0.02 -0.01 0.00 0.06 0.02 -0.01 -0.00 0.00 -0.01 -0.02 0.01 0.02 0.22 -0.01 0.01 0.22 -0.09 0.02 -0.00 -0.00 -0.00 -0.22 -0.11 0.01 -0.07 0.13 -0.02 0.08 0.20 -0.03 -0.11 -0.07 0.00 -0.07 0.05 -0.02 -0.07 -0.00 0.00 -0.00 -0.01 0.01 0.02 -0.05 -0.03 0.02 0.05 0.03 0.03 0.03 0.02 0.04 -0.04 -0.02 -0.04 -0.00 0.00 0.06 -0.02 0.04 0.57 0.22 -0.01 -0.46 0.20 -0.09 -0.09 -0.07 0.03 -0.16 -0.05 -0.02 -0.16 0.07 0.04 -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 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.04 0.08 -0.03 0.01 -0.04 0.01 -0.04 0.02 -0.01 -0.11 -0.10 0.04 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.05 0.01 0.03 -0.00 0.00 -0.00 -0.00 -0.00 -0.02 0.03 -0.01 0.01 0.04 -0.00 0.03 0.00 0.00 -0.04 -0.02 0.00 -0.04 -0.07 0.02 -0.04 -0.02 -0.00 0.08 0.11 -0.03 0.02 -0.00 -0.00 -0.01 0.02 0.01 0.00 0.02 0.01 0.03 -0.00 -0.00 -0.01 -0.03 -0.01 0.01 -0.00 0.00 0.14 0.06 0.00 0.24 -0.12 0.04 0.77 0.44 -0.18 -0.01 0.01 0.01 -0.06 0.05 0.02 -0.01 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 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -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 -0.01 0.00 0.01 -0.03 0.01 0.18 -0.06 0.03 -0.03 -0.05 0.02 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.01 0.19 -0.03 -0.10 -0.13 0.01 0.00 -0.00 0.00 0.00 -0.11 0.02 0.03 -0.13 0.02 -0.06 0.10 -0.02 0.09 0.10 -0.01 -0.13 0.06 -0.03 -0.02 0.00 0.00 0.03 0.07 -0.02 0.00 -0.01 -0.01 -0.02 0.01 0.00 0.02 0.02 0.01 0.02 0.00 -0.00 -0.01 -0.02 -0.01 -0.01 0.00 -0.01 -0.28 -0.05 -0.01 -0.66 0.32 -0.13 0.35 0.18 -0.07 -0.04 -0.00 -0.00 -0.03 0.03 0.02 -0.01 0.04 0.02 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 -0.01 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 -0.01 -0.04 0.05 -0.02 -0.02 0.02 -0.01 -0.02 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.05 -0.01 0.00 -0.06 0.01 0.00 -0.00 -0.00 -0.01 -0.03 0.00 0.01 -0.03 0.00 -0.01 0.04 -0.01 0.01 0.03 -0.00 0.01 -0.03 0.01 -0.03 -0.28 -0.13 0.08 -0.05 0.04 -0.10 0.19 0.10 0.13 0.17 0.08 -0.07 -0.20 -0.10 0.05 -0.20 -0.10 0.02 0.38 0.19 0.00 -0.00 0.00 -0.02 0.02 -0.00 0.08 -0.02 0.01 0.13 0.09 -0.03 0.23 -0.10 -0.05 -0.21 -0.10 -0.04 -0.02 -0.51 -0.25 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.01 -0.01 0.00 0.02 -0.05 0.02 0.13 -0.09 0.03 0.02 -0.01 0.00 -0.00 -0.00 0.00 0.01 0.00 -0.01 -0.04 -0.14 0.02 0.03 0.24 -0.04 0.00 0.00 0.00 0.12 0.09 -0.01 0.01 0.08 -0.01 -0.06 -0.11 0.02 -0.10 -0.12 0.01 -0.11 0.05 -0.02 0.01 -0.05 -0.02 -0.03 0.08 -0.02 -0.03 0.02 0.01 -0.01 0.03 0.01 0.01 -0.02 -0.01 0.03 -0.03 -0.02 -0.01 0.04 0.02 -0.01 0.00 -0.01 0.13 -0.04 0.00 -0.80 0.32 -0.14 0.03 -0.00 0.01 -0.00 -0.03 -0.01 -0.06 0.02 0.01 -0.02 -0.05 -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 0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.01 -0.03 -0.08 0.03 0.03 -0.05 0.02 0.06 -0.04 0.01 -0.02 -0.04 0.01 0.00 -0.00 -0.00 -0.01 0.01 0.02 0.17 -0.10 0.02 -0.28 0.11 -0.03 -0.00 -0.00 -0.00 -0.30 0.01 -0.02 -0.30 0.15 -0.03 0.38 -0.19 0.05 0.35 0.04 0.01 0.04 0.16 -0.06 0.00 -0.03 -0.01 -0.04 0.09 -0.03 -0.00 0.01 0.01 0.01 0.02 0.01 -0.01 -0.02 -0.01 0.00 -0.02 -0.01 0.00 0.03 0.01 0.02 -0.00 0.01 -0.40 -0.30 0.02 -0.01 -0.02 0.02 0.16 0.08 -0.03 0.02 -0.00 -0.00 -0.03 -0.00 -0.00 -0.00 -0.03 -0.02 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.03 0.01 0.00 -0.01 0.00 0.02 -0.03 0.01 0.00 -0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.01 0.00 0.01 0.03 -0.00 0.00 0.00 0.00 0.02 0.01 -0.00 0.01 0.00 -0.00 -0.02 -0.01 0.00 -0.02 -0.01 0.00 -0.02 0.06 -0.02 -0.27 0.01 0.01 0.04 0.01 -0.00 0.37 -0.09 -0.06 0.38 0.06 0.02 -0.35 -0.07 -0.02 -0.34 0.09 0.05 0.16 -0.01 -0.01 -0.00 0.00 -0.00 0.01 -0.01 -0.00 -0.11 0.04 -0.02 0.09 0.05 -0.01 0.27 0.23 0.11 0.24 -0.25 -0.13 0.19 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.03 -0.10 0.04 0.13 -0.22 0.07 -0.06 -0.01 0.00 0.07 -0.04 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.02 0.04 -0.01 0.06 -0.07 0.02 0.00 0.00 0.00 0.04 -0.01 0.00 0.05 -0.04 0.01 -0.07 0.05 -0.01 -0.05 0.01 -0.00 0.01 0.20 -0.07 0.04 -0.07 -0.02 -0.25 0.36 -0.11 0.01 0.02 0.01 -0.00 0.05 0.02 -0.02 -0.02 -0.01 0.01 -0.02 -0.01 0.00 0.03 0.01 -0.00 0.00 -0.00 0.02 0.05 -0.01 0.62 -0.34 0.14 -0.20 -0.20 0.09 0.02 0.00 -0.00 -0.05 0.01 0.01 0.00 -0.02 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.07 -0.21 0.08 -0.05 0.10 -0.03 -0.04 -0.06 0.02 -0.07 -0.05 0.02 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.02 -0.01 0.00 0.07 0.04 -0.00 0.00 0.00 0.00 0.05 0.01 0.00 0.03 -0.00 0.00 -0.07 -0.00 -0.00 -0.05 -0.02 0.00 0.11 0.40 -0.14 0.01 0.03 0.01 0.10 -0.16 0.05 -0.04 0.01 0.00 -0.03 -0.03 -0.01 0.03 0.01 0.00 0.02 0.00 0.00 -0.01 -0.01 -0.00 -0.01 0.00 -0.00 -0.00 -0.01 -0.01 0.21 -0.14 0.07 0.65 0.38 -0.17 -0.02 -0.02 -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 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.05 -0.01 -0.07 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 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.55 0.14 0.82 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.02 -0.02 -0.01 0.02 0.02 0.01 -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 -0.16 0.29 0.15 -0.20 -0.28 -0.14 0.85 -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 0.00 -0.00 0.00 0.00 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 -0.03 -0.03 -0.05 -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 -0.31 0.56 0.29 0.37 0.54 0.27 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 0.00 0.00 -0.00 -0.00 -0.02 0.04 0.02 -0.03 -0.04 -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 0.27 -0.49 -0.25 0.31 0.45 0.22 0.52 -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 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.03 -0.08 0.01 -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 -0.40 0.90 -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 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 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 0.02 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.44 0.86 -0.26 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.04 -0.06 0.02 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.55 0.78 -0.29 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 17 17 9 9 9 9 9 9 9 9 9 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 298.150 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 17 9 9 9 9 9 9 9 9 9 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 34.96885 34.96885 18.99840 18.99840 18.99840 18.99840 18.99840 18.99840 18.99840 18.99840 18.99840 15.99491 15.99491 15.99491 14.00307 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 527.96900 1.0 -0.00175 -9.4E-4 0.00175 1.0 -4.6E-4 9.4E-4 4.6E-4 1.0 asymmetric 1 0.01611 0.00182 0.00170 0.33567 0.03795 0.03538 607742.6 15.99 19.77 38.24 47.49 56.90 62.78 72.18 93.84 111.97 122.49 146.48 149.17 168.55 176.33 192.82 219.11 242.29 246.38 291.27 306.94 316.83 337.11 344.10 348.20 382.43 397.12 423.89 427.22 450.14 461.51 493.88 499.53 543.07 573.99 592.59 598.17 632.91 665.46 710.81 730.46 742.29 759.03 764.99 778.41 793.71 804.93 846.70 856.63 871.27 879.68 908.65 937.10 962.45 974.98 1005.49 1018.49 1037.01 1058.35 1087.38 1095.70 1115.94 1135.42 1163.14 1175.51 1226.83 1266.01 1271.25 1295.93 1300.56 1364.92 1431.36 1435.89 1461.51 1496.58 1521.96 1539.17 1554.07 1561.96 1628.53 1636.49 1653.02 1688.31 1728.49 1778.23 1784.44 1786.39 1797.70 1815.46 1831.38 1847.49 1873.68 1920.83 1953.20 1992.46 2015.03 2060.33 2130.79 2132.16 2141.22 2186.19 2257.21 2314.88 2338.26 2347.02 2383.15 2410.64 2448.99 4496.49 4603.55 4622.60 4630.45 4687.51 4900.87 5154.15 0.231477 0.260953 0.261897 0.166549 -2806.625637 -2806.596160 -2806.595216 -2806.690565 163.751 107.718 200.679 0.000 0.000 0.000 0.889 2.981 44.678 0.889 2.981 37.809 161.973 101.756 118.192 1 0.593 1.987 7.801 2 0.593 1.986 7.380 3 0.593 1.984 6.070 4 0.594 1.983 5.640 5 0.594 1.981 5.281 6 0.595 1.980 5.087 7 0.595 1.978 4.811 8 0.597 1.971 4.293 9 0.599 1.964 3.945 10 0.601 1.959 3.769 11 0.604 1.948 3.419 12 0.605 1.946 3.384 13 0.608 1.935 3.147 14 0.610 1.930 3.060 15 0.613 1.919 2.888 16 0.619 1.900 2.643 17 0.625 1.881 2.453 18 0.626 1.878 2.422 19 0.639 1.836 2.111 20 0.644 1.821 2.015 21 0.647 1.810 1.957 22 0.654 1.788 1.846 23 0.657 1.781 1.809 24 0.658 1.776 1.788 25 0.672 1.736 1.623 26 0.678 1.718 1.558 27 0.689 1.684 1.447 28 0.691 1.679 1.434 29 0.701 1.649 1.347 30 0.706 1.634 1.306 31 0.722 1.589 1.197 32 0.725 1.581 1.179 33 0.748 1.518 1.049 34 0.765 1.472 0.967 35 0.776 1.444 0.920 36 0.779 1.436 0.907 37 0.800 1.383 0.827 38 0.820 1.333 0.759 39 0.850 1.263 0.673 40 0.863 1.233 0.639 41 0.871 1.215 0.619 42 0.883 1.189 0.593 43 0.887 1.180 0.583 44 0.896 1.159 0.563 45 0.907 1.136 0.541 46 0.915 1.119 0.525 47 0.946 1.056 0.470 48 0.953 1.042 0.458 49 0.964 1.020 0.440 50 0.971 1.008 0.430 0.247192e-76 -76.606966 -176.394058 0.732709e+30 29.864931 68.766546 0.126816e-92 -92.896827 -213.902849 1 0.186392e+02 1.270427 2.925266 2 0.150773e+02 1.178324 2.713190 3 0.779173e+01 0.891634 2.053063 4 0.627096e+01 0.797334 1.835929 5 0.523154e+01 0.718630 1.654706 6 0.474004e+01 0.675782 1.556047 7 0.412077e+01 0.614978 1.416040 8 0.316399e+01 0.500235 1.151834 9 0.264709e+01 0.422769 0.973461 10 0.241713e+01 0.383299 0.882579 11 0.201509e+01 0.304295 0.700666 12 0.197803e+01 0.296234 0.682103 13 0.174552e+01 0.241925 0.557054 14 0.166647e+01 0.221796 0.510705 15 0.151967e+01 0.181751 0.418496 16 0.133059e+01 0.124044 0.285622 17 0.119733e+01 0.078216 0.180098 18 0.117639e+01 0.070550 0.162447 19 0.984021e+00 -0.006996 -0.016108 20 0.929766e+00 -0.031626 -0.072823 21 0.898180e+00 -0.046637 -0.107385 22 0.839026e+00 -0.076225 -0.175514 23 0.820180e+00 -0.086091 -0.198232 24 0.809479e+00 -0.091794 -0.211364 25 0.728632e+00 -0.137491 -0.316586 26 0.698024e+00 -0.156130 -0.359502 27 0.647447e+00 -0.188796 -0.434719 28 0.641580e+00 -0.192749 -0.443822 29 0.603388e+00 -0.219403 -0.505195 30 0.585771e+00 -0.232272 -0.534827 31 0.539820e+00 -0.267751 -0.616519 32 0.532372e+00 -0.273784 -0.630412 33 0.479866e+00 -0.318880 -0.734248 34 0.447120e+00 -0.349576 -0.804927 35 0.428952e+00 -0.367591 -0.846411 36 0.423716e+00 -0.372926 -0.858693 37 0.393012e+00 -0.405594 -0.933915 38 0.366978e+00 -0.435359 -1.002452 39 0.334426e+00 -0.475700 -1.095339 40 0.321508e+00 -0.492808 -1.134733 41 0.314034e+00 -0.503023 -1.158254 42 0.303843e+00 -0.517351 -1.191245 43 0.300314e+00 -0.522424 -1.202925 44 0.292560e+00 -0.533785 -1.229086 45 0.284021e+00 -0.546650 -1.258708 46 0.277956e+00 -0.556024 -1.280293 47 0.256732e+00 -0.590519 -1.359721 48 0.251985e+00 -0.598625 -1.378386 49 0.245166e+00 -0.610540 -1.405821 50 0.241354e+00 -0.617346 -1.421492 0.375898e+14 13.575070 31.257754 1 0.191459e+02 1.282075 2.952088 2 0.155856e+02 1.192723 2.746347 3 0.830776e+01 0.919484 2.117189 4 0.679086e+01 0.831925 1.915577 5 0.575538e+01 0.760074 1.750136 6 0.526634e+01 0.721509 1.661336 7 0.465099e+01 0.667546 1.537081 8 0.370325e+01 0.568583 1.309212 9 0.319390e+01 0.504321 1.161242 10 0.296830e+01 0.472508 1.087989 11 0.257620e+01 0.410980 0.946315 12 0.254025e+01 0.404876 0.932262 13 0.231572e+01 0.364687 0.839722 14 0.223986e+01 0.350221 0.806413 15 0.209982e+01 0.322181 0.741850 16 0.192143e+01 0.283625 0.653071 17 0.179754e+01 0.254679 0.586419 18 0.177823e+01 0.249989 0.575621 19 0.160376e+01 0.205141 0.472354 20 0.155568e+01 0.191921 0.441914 21 0.152797e+01 0.184116 0.423942 22 0.147671e+01 0.169296 0.389817 23 0.146057e+01 0.164522 0.378827 24 0.145145e+01 0.161802 0.372563 25 0.138369e+01 0.141038 0.324753 26 0.135863e+01 0.133100 0.306473 27 0.131804e+01 0.119928 0.276145 28 0.131340e+01 0.118398 0.272622 29 0.128363e+01 0.108440 0.249692 30 0.127015e+01 0.103854 0.239133 31 0.123580e+01 0.091949 0.211721 32 0.123036e+01 0.090031 0.207304 33 0.119302e+01 0.076646 0.176485 34 0.117076e+01 0.068467 0.157652 35 0.115879e+01 0.064003 0.147373 36 0.115539e+01 0.062728 0.144437 37 0.113597e+01 0.055367 0.127487 38 0.112022e+01 0.049303 0.113525 39 0.110153e+01 0.041997 0.096702 40 0.109445e+01 0.039195 0.090249 41 0.109044e+01 0.037601 0.086580 42 0.108508e+01 0.035462 0.081655 43 0.108326e+01 0.034732 0.079972 44 0.107930e+01 0.033143 0.076315 45 0.107504e+01 0.031423 0.072355 46 0.107207e+01 0.030222 0.069588 47 0.106206e+01 0.026149 0.060211 48 0.105991e+01 0.025268 0.058182 49 0.105687e+01 0.024022 0.055313 50 0.105520e+01 0.023336 0.053734 0.100000e+01 0.000000 0.000000 0.476833e+09 8.678367 19.982677 0.408785e+08 7.611495 17.526114 ater ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 9.6215 -1.2496 1.5780 9.8298 -107.4539 -214.7973 -199.9465 -13.8486 -11.1156 5.0472 66.6120 -40.7314 -25.8806 -13.8486 -11.1156 5.0472 792.1830 13.9183 0.9806 -54.3416 -46.8319 93.8010 -57.8144 8.3108 -6.9060 2.9939 -19739.3125 -2794.7113 -692.6115 -486.7236 -681.1477 41.8428 32.9052 7.9953 24.7484 -5354.4930 -5002.6992 -588.1658 184.7296 1.1861 -5.8520 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -2806.8571136 6.701E-10 5.646E-6 0.2314769 0.2609533 -2806.5961603 -2806.5952161 -2806.690565 49.8715283,-27.0532106,-22.8183177,-11.394085,4.3549765,-6.3016829 C01[X(C17H7Cl2F9N2O3)] -3.7874204 0.204964 0.7547501 -0.1563161 0.2659528 0.1863426 0.2847837 -0.5682966 -0.3501863 0.2019615 -0.3820603 -0.2407224 -0.3522518 -0.3663343 -0.1289888 -0.4343767 -0.6116896 -0.2410547 -0.1477737 -0.2301238 -0.1359049 -0.3982627 0.0322199 0.0829547 0.0736117 -0.5988382 -0.3329983 0.1728181 -0.3715569 -0.7794355 -0.5068658 0.076955 0.1080553 0.0369966 -0.5111719 -0.2392026 -0.2554613 -0.2605343 -1.0508502 -0.5622802 -0.2415307 0.034557 0.0597711 -1.1424028 0.1530906 -0.1373117 0.2279492 -0.4441747 -0.4158552 -0.0043959 0.032865 0.0368822 -0.7379567 -0.4391246 0.0907236 -0.3108518 -0.8175639 -0.5557041 0.0709406 -0.2151359 0.109322 -0.5753449 0.3408019 -0.2631207 0.26719 -0.8955709 -1.2839114 0.0613897 0.1653028 -0.0902854 -0.4290415 0.0330109 0.194668 0.0037894 -0.4092203 -0.7426132 -0.6165699 -0.3120969 -0.5552381 -0.9796096 -0.4283006 -0.2763108 -0.4307496 -0.3642324 -0.6990436 -0.6454029 0.0597662 -0.5159926 -1.3395623 0.1398678 0.0608952 0.1415381 -0.196473 -0.5651207 0.5700764 -0.0914129 0.4665554 -1.4401526 0.1641193 -0.0852929 0.2014974 -0.1937751 -2.3208823 0.3829342 -0.3229591 0.3246281 -0.6072499 0.0917418 -0.2714053 0.0810941 -0.6533976 -1.1084253 -0.370436 -0.3076634 0.1495293 -1.499614 -0.7984469 0.0984048 -0.7707131 -1.2227061 -1.453808 0.403404 0.2882174 0.1597392 -1.2098958 -0.5940206 -0.0991861 -0.6054845 -1.0040893 -2.7591479 0.3568654 0.3730787 0.6591025 -0.8715517 -0.4054014 0.6144328 -0.3948654 -0.7440167 -2.6111355 -0.7800206 -0.6295521 -0.7909983 -1.0221838 -0.517942 -0.5751552 -0.5375948 -0.8783019 0.302658 -0.07487 -0.0700868 -0.090947 0.5146958 0.3776787 -0.2666184 0.4326135 0.7381834 2.0462427 -0.0359976 0.2161597 -0.474113 1.997531 -0.0746333 0.8209126 -0.1897128 1.9941324 1.2292546 -0.1310634 0.0447598 -0.1486145 -0.0829092 -0.055934 -0.2056894 -0.0267976 0.0060696 2.1127448 -0.1356949 -0.2061825 -0.1673879 0.1738459 -0.0151121 -0.1912687 -0.0252837 0.1465977 2.2415076 -0.1371751 0.0256707 0.0448513 1.7779975 -0.0037655 0.0150197 0.0706502 2.1020332 0.3298389 -0.3894884 -0.2986873 -0.361166 0.7575928 0.524475 -0.2417071 0.5104458 0.3457667 0.5393726 0.4810455 0.1225966 0.6693875 0.8721541 0.3322275 0.2342013 0.3701624 0.1197482 0.3059686 0.6726007 0.367542 0.864442 0.846739 0.3469341 0.5094336 0.3605026 0.2761086 -0.5349882 -0.0397161 0.0104646 -0.1932459 -0.2586179 -0.0277105 -0.1120739 -0.0242552 -0.1665098 3.5415672 0.5181268 0.3546551 -0.9483268 2.0436037 1.2781346 -0.6864464 1.2128908 1.612246 -1.1206681 0.0251444 -0.0203712 -0.0127078 -0.402034 -0.0009283 -0.0479833 -0.0035219 -0.1355825 2.796592 -0.0358837 0.0760782 0.5356759 1.69434 1.1185066 0.6776037 1.100807 1.4387481 1.1470409 0.6652284 -0.0545199 0.1337062 1.4870915 -0.1702498 -0.1703401 -0.1602709 0.1760547 1.0375603 -0.6520628 0.0972135 -0.1034212 1.5883125 -0.1826854 0.1967769 -0.2128799 0.1996909 -0.5179323 -0.3706105 0.0384635 -0.0527999 -0.2275413 -0.001782 0.0030722 -0.013863 -0.1858189 -0.4658346 0.3989998 -0.0566868 0.0571695 -0.2543096 0.0055889 -0.0308353 0.0079178 -0.190874 0.1516452 0.0050585 0.0033695 0.022777 0.4195978 -0.0659705 0.0059468 -0.068326 -0.1394027 0.0430937 -0.005506 -0.0161384 0.0086582 0.082119 0.0225739 0.0504083 -0.0433989 0.0693799 0.2169502 -0.0270333 -0.0227409 -0.0174748 0.1514599 -0.0270925 -0.0037251 -0.0279997 0.2113989 0.6587133 0.1295225 0.1169212 0.3014054 0.4051512 0.0044363 0.1724786 0.0225418 0.3979416 0.2449764 -0.0539543 -0.0433101 -0.0386051 0.3613941 -0.0170548 -0.0466773 0.0107365 0.3898967 0.1062041 0.0382886 -0.0060938 0.0351665 0.0293648 0.025697 0.0050575 0.0303878 0.2191449 0.1033282 -0.0461551 0.0028009 -0.041554 0.0351291 0.0229571 -0.0068387 0.0310449 0.2190169 -0.0242122 0.005148 -0.005208 0.0030937 0.1318538 0.0077548 -0.0035937 0.0070848 0.1864643 468.5973575|-1.3625652|364.5409453|-4.0911968|57.5340295|246.089039 0.000001500 -0.000006495 0.000007389 0.000003299 0.000005370 -0.000006620 0.000000319 -0.000004168 0.000000797 0.000000733 0.000001788 -0.000008818 -0.000002758 -0.000002489 0.000004222 0.000000682 0.000005538 -0.000001812 -0.000000743 -0.000002692 -0.000007627 -0.000002682 0.000000012 -0.000002497 -0.000001950 -0.000005195 0.000004681 0.000005686 0.000008340 -0.000007432 0.000008400 -0.000013135 0.000010966 0.000003086 -0.000000260 -0.000006173 -0.000003442 -0.000002534 -0.000005735 -0.000000456 -0.000004043 0.000004433 -0.000003519 0.000007901 -0.000010676 -0.000009382 -0.000001503 -0.000004965 0.000000289 0.000002738 0.000003207 0.000001540 0.000010643 0.000013733 -0.000007790 0.000001579 0.000004961 0.000001205 -0.000003474 0.000003881 0.000002443 -0.000007777 -0.000004530 -0.000001185 0.000000454 0.000002445 -0.000001115 -0.000005599 -0.000007248 0.000003980 0.000000176 0.000005042 -0.000000818 0.000002551 -0.000003693 0.000011590 0.000007359 0.000002325 -0.000006069 -0.000008419 0.000004517 0.000010490 0.000007720 0.000003076 -0.000004359 -0.000014960 -0.000002140 -0.000011515 0.000022343 0.000002116 -0.000000692 0.000000534 -0.000003934 0.000003376 -0.000005059 0.000005114 0.000000686 0.000001062 0.000001152 0.000000087 0.000002435 0.000001508 0.000000414 0.000002579 -0.000005667 -0.000000254 -0.000004756 0.000005420 -0.000000498 0.000004085 -0.000005041 -0.000000268 -0.000001990 -0.000005326 -0.000000340 0.000000505 0.000007863 0.000000028 -0.000001164 0.000001085 522.0851287999997 AuxInfo=1/0/N:17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;1;2;3;4;5;6;7;8;9;10;11;15;16;12;13;14;34;35;36;37;38;39;40/rA:40nCl0Cl0F0F0F0F0F0F0F0F0F0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.1034,-2.3745,-1.5544;2.5747,2.4402,.9721;5.9987,-1.3873,-.9619;4.2624,-.0218,1.8135;4.0316,-1.9343,.8192;6.2514,1.6335,.8668;5.833,1.3332,-1.2477;7.731,.6924,-.4231;-.7353,-1.93,-1.0478;-6.3078,2.2351,-.3294;-6.4768,-2.4542,.2449;3.5996,-.0526,-.3506;-2.4029,1.8404,1.5967;-4.2457,-1.051,-.7406;-1.9766,.1064,.1427;-4.1629,.7078,.722;5.8607,-.6056,.1688;4.3877,-.6358,.6046;2.2213,-.0166,-.1602;-.581,.1325,.0845;6.412,.7894,-.1652;1.4187,-1.0353,-.686;1.6078,1.0867,.4312;.0426,-.9496,-.5458;.2269,1.1652,.5642;-2.7792,.938,.8597;-6.3145,-.112,-.0434;-4.8242,-.2034,-.0663;-7.0173,1.0865,-.1956;-7.098,-1.2655,.0719;-8.3964,1.159,-.2405;-8.4796,-1.2455,.0497;-9.1252,-.0212,-.113;6.4607,-1.0238,.9786;-.2188,2.0312,1.0248;-2.4601,-.6195,-.388;-4.7159,1.3552,1.2724;-8.8766,2.1193,-.3753;-9.0275,-2.1721,.1597;-10.2071,.0132,-.14; Gaussian 16 3-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 114 C1[X(C17H7Cl2F9N2O3)] 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 0 522.0851287999997 AuxInfo=1/0/N:17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;1;2;3;4;5;6;7;8;9;10;11;15;16;12;13;14;34;35;36;37;38;39;40/rA:40nCl0Cl0F0F0F0F0F0F0F0F0F0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.1034,-2.3745,-1.5544;2.5747,2.4402,.9721;5.9987,-1.3873,-.9619;4.2624,-.0218,1.8135;4.0316,-1.9343,.8192;6.2514,1.6335,.8668;5.833,1.3332,-1.2477;7.731,.6924,-.4231;-.7353,-1.93,-1.0478;-6.3078,2.2351,-.3294;-6.4768,-2.4542,.2449;3.5996,-.0526,-.3506;-2.4029,1.8404,1.5967;-4.2457,-1.051,-.7406;-1.9766,.1064,.1427;-4.1629,.7078,.722;5.8607,-.6056,.1688;4.3877,-.6358,.6046;2.2213,-.0166,-.1602;-.581,.1325,.0845;6.412,.7894,-.1652;1.4187,-1.0353,-.686;1.6078,1.0867,.4312;.0426,-.9496,-.5458;.2269,1.1652,.5642;-2.7792,.938,.8597;-6.3145,-.112,-.0434;-4.8242,-.2034,-.0663;-7.0173,1.0865,-.1956;-7.098,-1.2655,.0719;-8.3964,1.159,-.2405;-8.4796,-1.2455,.0497;-9.1252,-.0212,-.113;6.4607,-1.0238,.9786;-.2188,2.0312,1.0248;-2.4601,-.6195,-.388;-4.7159,1.3552,1.2724;-8.8766,2.1193,-.3753;-9.0275,-2.1721,.1598;-10.2071,.0132,-.14; oldchk=opt-b3lyp-pople.chk #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 Noviflumuron CONF2 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 35 19 19 19 19 19 19 19 19 19 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 1 1 1 1 1 1 1 1 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 14.2400000 14.2400000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 817 A 784 A 784 1278 817 131 131 3862.1274358507 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 -0.0480508935 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.457696 0.000000 4.061935 5.487622 0.000000 4.641022 3.101214 3.547089 0.000000 3.089671 4.613225 2.709462 2.167796 0.000000 6.255645 3.765669 3.540273 2.755471 4.202324 0.000000 5.267882 4.095042 2.740501 3.697754 4.265407 2.176361 0.000000 6.508179 5.620433 2.759811 4.188549 4.704173 2.176886 2.166385 0.000000 2.917555 5.842495 6.756373 6.066689 5.119434 8.073356 7.336916 8.885162 0.000000 9.669360 8.979691 12.844154 11.018827 11.207400 12.630424 12.208800 14.123660 6.994102 0.000000 8.767157 10.315664 12.579054 11.122352 10.536869 13.382978 12.965410 14.567422 5.908526 4.727344 0.000000 3.013084 3.002362 2.812627 2.263524 2.257401 3.370129 2.777272 4.198737 4.775104 10.168102 10.375700 0.000000 6.928288 5.052309 9.356877 6.923906 7.500323 8.687493 8.727925 10.396806 4.898024 4.371995 6.071902 6.588251 0.000000 6.536441 7.851099 10.252355 8.942619 8.469176 10.953588 10.369254 12.107161 3.631861 3.901217 2.813852 7.918181 4.149622 0.000000 5.067678 5.181598 8.188856 6.460128 6.381270 8.399861 8.026693 9.741786 2.665579 4.849048 5.178661 5.600240 2.302755 2.696025 0.000000 7.344977 6.961267 10.511120 8.526995 8.610446 10.456438 10.207268 11.948968 4.673209 2.835230 3.947106 7.873060 2.268459 2.288914 2.340320 0.000000 4.496167 4.551926 1.381476 2.366478 2.352430 2.377797 2.401331 2.352387 6.836703 12.505587 12.475395 2.384989 8.735449 10.156993 7.869616 10.124398 0.000000 3.592027 3.589401 2.369359 1.361632 1.363454 2.948237 3.065389 3.741410 5.536295 11.113450 11.021501 1.368837 7.295756 8.747482 6.424113 8.656363 1.536348 0.000000 2.741776 2.728158 4.097658 2.839266 2.813173 4.474391 4.006142 5.561448 3.631819 8.822904 9.042213 1.391890 5.283712 6.574849 4.210585 6.485412 3.701421 2.379463 0.000000 4.022043 4.008991 6.833569 5.145063 5.107569 7.039029 6.660018 8.346364 2.357923 6.114608 6.440214 4.207263 2.919410 3.938448 1.397053 3.683382 6.484389 5.054620 2.816888 0.000000 5.523026 4.329365 2.354448 3.032143 3.748849 1.342942 1.342660 1.347539 7.697874 12.802721 13.296950 2.941584 9.050433 10.830721 8.421983 10.612356 1.536763 2.592550 4.267526 7.028224 0.000000 1.736788 4.020512 4.601826 3.919314 3.146603 5.734931 5.040939 6.549812 2.360298 8.397678 8.075775 2.415445 5.299485 5.664693 3.676717 6.014552 4.543841 3.261965 1.399387 2.440513 5.341679 0.000000 4.020956 1.749081 5.228899 3.191582 3.892509 4.695952 4.553148 6.195084 4.096140 8.034583 8.828006 2.424135 4.244069 6.340897 3.727273 5.790484 4.584714 3.274901 1.394039 2.412861 4.850144 2.405567 0.000000 2.700836 4.495146 5.986685 4.922768 4.329543 6.871551 6.263586 7.862821 1.348445 7.107490 6.737275 3.673546 4.284236 4.293920 2.380402 4.694707 5.871894 4.505795 2.401212 1.398932 6.613482 1.385882 2.747934 0.000000 4.531988 2.702572 6.492899 4.388022 4.913999 6.050261 5.893942 7.583528 3.620073 6.681756 7.625089 3.700642 2.904801 5.159329 2.480811 4.416447 5.918722 4.534044 2.428726 1.396240 6.239225 2.797386 1.389501 2.395517 0.000000 6.374985 5.561805 9.261628 7.170462 7.391817 9.057430 8.875086 10.591123 4.005249 3.942982 5.055387 6.567764 1.224421 2.944077 1.360092 1.409455 8.803873 7.342165 5.191947 2.466159 9.249369 4.889326 4.410449 3.674381 3.029196 0.000000 8.846575 9.303893 12.413081 10.739004 10.540654 12.719194 12.292239 14.073659 5.953265 2.364500 2.365408 9.918987 4.669354 2.376418 4.347330 2.426328 12.186989 10.734586 8.537057 5.740084 12.758909 7.814532 8.026528 6.431634 6.692577 3.796855 0.000000 7.410809 7.925339 10.924299 9.280812 9.066739 11.265696 10.832024 12.592262 4.545810 2.866401 2.809614 8.429968 3.578526 1.227917 2.872034 1.374373 10.695067 9.246489 7.048597 4.259160 11.280421 6.328522 6.579014 4.946987 5.271146 2.518391 1.493199 0.000000 9.849411 9.757116 13.271123 11.510649 11.499208 13.322398 12.895573 14.755316 7.020635 1.356612 3.608731 10.678898 5.007321 3.542232 5.146164 3.022002 12.993734 11.562020 9.304204 6.512586 13.432545 8.712497 8.647825 7.355930 7.284342 4.369942 1.397731 2.547522 0.000000 9.409584 10.397288 13.138030 11.560219 11.174682 13.683724 13.255354 14.965939 6.494593 3.611014 1.352376 10.774411 5.832345 2.973484 5.302423 3.595988 12.975829 11.515317 9.405434 6.665244 13.667418 8.553443 9.025167 7.174204 7.733405 4.912014 1.399156 2.513400 2.368551 0.000000 11.156023 11.112005 14.636370 12.878585 12.850907 14.697298 14.266018 16.135217 8.299797 2.351187 4.120160 12.057507 6.305727 4.728861 6.516764 4.364881 14.371684 12.937127 10.682834 7.889197 14.813167 10.067222 10.027007 8.703768 8.660792 5.728149 2.447200 3.827093 1.381773 2.767934 0.000000 10.763193 11.688956 14.514269 12.921528 12.553695 15.031941 14.600722 16.332877 7.851565 4.120028 2.347393 12.144497 6.988747 4.311343 6.642627 4.785463 14.354993 12.893677 10.773190 8.017907 15.031457 9.927769 10.360515 8.548035 9.048724 6.157726 2.445604 3.802737 2.763482 1.381876 2.423356 0.000000 11.562744 12.005175 15.209229 13.525520 13.327803 15.496467 15.062187 16.874225 8.654988 3.616030 3.614102 12.727065 7.181861 5.026312 7.154315 5.084593 14.999936 13.545947 11.346582 8.547869 15.558420 10.608047 10.803807 9.224848 9.451413 6.491370 2.813085 4.305094 2.382756 2.385782 1.392979 1.393612 0.000000 5.217907 5.205743 2.027515 2.556053 2.599036 2.667866 3.302346 2.554186 7.530542 13.242542 13.036952 3.300865 9.335304 10.843580 8.553595 10.766844 1.091109 2.141838 4.503744 7.191776 2.144319 5.309664 5.320136 6.597052 6.619889 9.446624 12.848348 11.362843 13.692570 13.591119 15.065956 14.970731 15.656213 0.000000 5.608494 2.823789 7.368254 4.991813 5.816649 6.484409 6.501978 8.190807 4.500441 6.241086 7.738808 4.562291 2.265713 5.369593 2.751889 4.171220 6.681773 5.339468 3.398793 2.149569 6.850244 3.874491 2.140360 3.379412 1.077423 2.788913 6.549165 5.233909 6.971395 7.687619 8.320721 8.940218 9.210382 7.345119 0.000000 5.026523 6.046615 8.512997 7.099036 6.732636 9.085311 8.563168 10.275352 2.264476 4.791335 4.460927 6.086298 3.161321 1.870492 1.021011 2.427616 8.339433 6.919458 4.725561 2.078437 8.986053 3.912401 4.486746 2.529311 3.363406 2.021046 3.902841 2.421917 4.869809 4.705161 6.198714 6.067683 6.697538 9.033932 3.747826 0.000000 8.270624 7.376994 11.283429 9.099359 9.356485 10.978363 10.845713 12.579350 5.658702 2.423680 4.320591 8.588538 2.385541 3.172145 3.215448 1.013812 10.813239 9.342679 7.215111 4.472478 11.234592 6.868933 6.385066 5.591111 4.996915 2.023593 2.537598 2.057371 2.742860 3.739436 3.984144 4.735353 4.822440 11.430709 4.554330 3.427060 0.000000 11.922392 11.534751 15.294277 13.491024 13.582298 15.186714 14.756348 16.668880 9.117570 2.571806 5.201944 12.663824 6.773170 5.623943 7.206205 5.041317 14.996930 13.582808 11.303555 8.542555 15.347728 10.772195 10.565965 9.433900 9.201463 6.332315 3.413692 4.680981 2.134465 3.849641 1.082060 3.414632 2.170781 15.714426 8.770688 6.976533 4.539841 0.000000 11.263944 12.511796 15.088478 13.563955 13.077912 15.761673 15.333049 17.011624 8.383214 5.201897 2.567717 12.813925 7.877299 4.993312 7.409948 5.681061 14.970385 13.510273 11.457911 8.755583 15.724326 10.541870 11.126758 9.179275 9.846154 7.014571 3.412611 4.647012 3.845305 2.133725 3.413930 1.082150 2.170322 15.552294 9.798459 6.770607 5.680662 4.327241 0.000000 12.619387 13.057605 16.286958 14.600798 14.403208 16.568723 16.132339 17.953217 9.711615 4.491883 4.489039 13.808427 8.201284 6.085306 8.235844 6.144706 16.082633 14.628204 12.428392 9.629419 16.637192 11.685710 11.877331 10.302774 10.521021 7.551669 3.895828 5.387702 3.366031 3.368426 2.145120 2.145841 1.082743 16.737409 10.256442 7.776696 5.826576 2.502200 2.501380 0.000000 C17H7Cl2F9N2O3 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 0 522.0851287999997 AuxInfo=1/0/N:17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;1;2;3;4;5;6;7;8;9;10;11;15;16;12;13;14;34;35;36;37;38;39;40/rA:40nCl0Cl0F0F0F0F0F0F0F0F0F0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.1726,2.7867,-.6807;-2.7071,-2.587,.1091;-6.0804,1.7083,-.4251;-4.3589,-.5223,1.7296;-4.103,1.6086,1.4245;-6.3724,-1.7447,.2998;-5.9531,-.7653,-1.598;-7.8407,-.4103,-.596;.6604,2.1635,-.3675;6.1753,-2.0743,-1.1053;6.4107,2.1565,.9906;-3.6992,.2162,-.3058;2.2793,-2.2915,.8667;4.1587,1.1879,-.3907;1.8751,-.1681,.0726;4.0537,-.9552,.4062;-5.9515,.5942,.3814;-4.4776,.4594,.7935;-2.3212,.1016,-.1466;.4791,-.1557,.0177;-6.5227,-.604,-.3929;-1.5053,1.2267,-.3097;-1.7223,-1.1431,.0417;-.1303,1.082,-.2143;-.3424,-1.2788,.1326;2.6671,-1.2005,.4683;6.2152,.0448,-.0571;4.7264,.1574,-.0393;6.901,-1.0442,-.6024;7.015,1.0847,.4294;8.2789,-1.1151,-.6773;8.3961,1.0557,.3933;9.0243,-.0534,-.1701;-6.5443,.7276,1.2877;.0919,-2.2541,.2773;2.3678,.6866,-.1903;4.5984,-1.7554,.7074;8.7454,-1.9823,-1.1259;8.9571,1.8864,.8011;10.1056,-.0906,-.2137; 0.3356712 0.0379512 0.0353840 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= 784 RedAO= T EigKep= 1.13D-06 NBF= 784 NBsUse= 781 1.00D-06 EigRej= 8.64D-07 NBFU= 781 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= 741 739 739 741 741 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -2806.85711357193 -2806.85711357177 0.000000000161 -2806.85711357 2 2.798536805582e+03 -1.435815187635e+04 4.890657648069e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414227834 LenY= 1413559528 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. PT1591.200S Tue Sep 3 08:51:46 2024 -101.58137 -101.57269 -24.73981 -24.73715 -24.73640 -24.72756 -24.72601 -24.72500 -24.71672 -24.71395 -24.71082 -19.21211 -19.14017 -19.12594 -14.38345 -14.37856 -10.45890 -10.43643 -10.34368 -10.32982 -10.31681 -10.29579 -10.29049 -10.28957 -10.28248 -10.27361 -10.26698 -10.26409 -10.22254 -10.20900 -10.20402 -10.19513 -10.19468 -9.49588 -9.48737 -7.26101 -7.25228 -7.25052 -7.24993 -7.24210 -7.24158 -1.34779 -1.31269 -1.26584 -1.26190 -1.25640 -1.25338 -1.25171 -1.25091 -1.24123 -1.13063 -1.10290 -1.08018 -0.98171 -0.95722 -0.93059 -0.90029 -0.89510 -0.85184 -0.84371 -0.80259 -0.78892 -0.77614 -0.76390 -0.74401 -0.71296 -0.69389 -0.67584 -0.65425 -0.65344 -0.64462 -0.63675 -0.63189 -0.62614 -0.62335 -0.60595 -0.60194 -0.59656 -0.58734 -0.57793 -0.56495 -0.55660 -0.55042 -0.54053 -0.53694 -0.52383 -0.51178 -0.51158 -0.50519 -0.50018 -0.49859 -0.49728 -0.49057 -0.48694 -0.48543 -0.48062 -0.47822 -0.47690 -0.47317 -0.46988 -0.46437 -0.46258 -0.45974 -0.45873 -0.45691 -0.45070 -0.44210 -0.44003 -0.43788 -0.43447 -0.41505 -0.41183 -0.41068 -0.40073 -0.39690 -0.38905 -0.38856 -0.38417 -0.37790 -0.37124 -0.36944 -0.34375 -0.33431 -0.32264 -0.31944 -0.31420 -0.30751 -0.28264 -0.27024 -0.26934 -0.25481 -0.07687 -0.04980 -0.04194 -0.03272 -0.02672 -0.01029 -0.00207 -0.00031 0.00787 0.00977 0.01815 0.02330 0.02503 0.03079 0.03343 0.03476 0.03868 0.04160 0.04588 0.04853 0.05075 0.05637 0.05799 0.06160 0.06227 0.06841 0.07035 0.07423 0.07722 0.08047 0.08317 0.08793 0.08917 0.09222 0.09316 0.09912 0.09969 0.10341 0.10877 0.11244 0.11363 0.11582 0.11722 0.11868 0.12164 0.12360 0.12612 0.12683 0.13055 0.13697 0.13893 0.14022 0.14164 0.14383 0.15070 0.15189 0.15229 0.15319 0.15733 0.16059 0.16262 0.16673 0.16860 0.17309 0.17496 0.17559 0.17779 0.18040 0.18413 0.18549 0.18818 0.18960 0.19189 0.19381 0.19760 0.19869 0.20086 0.20251 0.20634 0.20725 0.21315 0.21631 0.22035 0.22146 0.22365 0.22706 0.22878 0.23133 0.23340 0.23490 0.23722 0.24147 0.24226 0.24328 0.24716 0.24871 0.25308 0.25687 0.25913 0.26273 0.26604 0.26676 0.26816 0.26917 0.27507 0.27739 0.27916 0.28143 0.28551 0.28887 0.29006 0.29374 0.30072 0.30467 0.30538 0.30741 0.30944 0.30977 0.31701 0.32128 0.32227 0.32261 0.32566 0.32904 0.33040 0.33210 0.33450 0.34243 0.34461 0.34605 0.34661 0.34708 0.35284 0.35506 0.35639 0.35856 0.36112 0.36703 0.36862 0.37323 0.37693 0.37813 0.38080 0.38259 0.38746 0.38968 0.39338 0.39754 0.40101 0.40453 0.40960 0.41390 0.41666 0.41901 0.42205 0.42722 0.43308 0.43391 0.43778 0.43934 0.44606 0.45045 0.45817 0.46096 0.46594 0.46749 0.47537 0.47961 0.48224 0.48740 0.49136 0.49633 0.50114 0.50502 0.50603 0.51415 0.51900 0.52304 0.52637 0.52910 0.53766 0.54593 0.55027 0.55762 0.56288 0.57048 0.57249 0.58102 0.58733 0.59255 0.59855 0.60055 0.60871 0.61177 0.61581 0.62095 0.62520 0.62609 0.63262 0.63472 0.63899 0.64767 0.64872 0.66075 0.66778 0.67303 0.67840 0.68620 0.69019 0.69884 0.70137 0.70405 0.70461 0.71068 0.71183 0.71519 0.71730 0.72352 0.73109 0.74125 0.75182 0.75261 0.75705 0.76133 0.76936 0.78105 0.78493 0.80379 0.81234 0.81928 0.82895 0.83511 0.83769 0.84107 0.84782 0.85390 0.86224 0.87099 0.87140 0.87865 0.88791 0.89152 0.89329 0.90517 0.91101 0.91563 0.92033 0.92368 0.92634 0.93707 0.93963 0.95088 0.95702 0.96149 0.96780 0.97927 0.98502 0.99943 1.00517 1.01034 1.01325 1.01622 1.02489 1.02980 1.03303 1.04558 1.04990 1.05250 1.06209 1.07006 1.08135 1.08346 1.09276 1.11711 1.12351 1.13509 1.14355 1.15413 1.16122 1.16633 1.16921 1.17780 1.18573 1.19123 1.19182 1.19794 1.21217 1.21463 1.21983 1.23476 1.24492 1.25202 1.26015 1.27198 1.27360 1.28367 1.29059 1.29223 1.30546 1.31607 1.33145 1.34051 1.34946 1.35966 1.36619 1.37798 1.38250 1.39358 1.39908 1.40572 1.40980 1.42500 1.42890 1.43065 1.43125 1.43263 1.43771 1.43872 1.44127 1.45234 1.45819 1.46542 1.46988 1.47177 1.47792 1.48749 1.49810 1.50321 1.50991 1.51745 1.52057 1.52507 1.53152 1.53576 1.53927 1.54214 1.55332 1.55597 1.55792 1.56503 1.56960 1.57623 1.58062 1.58337 1.59488 1.59821 1.61065 1.62529 1.62909 1.63599 1.64210 1.64603 1.65001 1.65438 1.66480 1.67802 1.69776 1.70905 1.72697 1.73652 1.74179 1.74410 1.75156 1.76693 1.76974 1.77955 1.78192 1.78823 1.79820 1.80959 1.82089 1.82610 1.84165 1.84542 1.85802 1.86404 1.87657 1.88457 1.88925 1.89477 1.89625 1.90143 1.92588 1.93732 1.94854 1.95483 1.96065 1.97082 1.97848 1.99118 1.99450 1.99888 2.00853 2.02298 2.03200 2.03827 2.05092 2.05848 2.07074 2.08168 2.09442 2.10938 2.11853 2.14185 2.14684 2.15156 2.16614 2.17571 2.20794 2.21698 2.23272 2.23801 2.24519 2.26427 2.26848 2.27794 2.28633 2.28829 2.29309 2.30779 2.31886 2.32030 2.32533 2.36409 2.37266 2.40132 2.41034 2.43947 2.44570 2.44815 2.47918 2.48134 2.49903 2.53402 2.56552 2.58704 2.60649 2.62612 2.64635 2.65255 2.68136 2.69314 2.69327 2.70625 2.72328 2.73323 2.74317 2.75051 2.75520 2.75963 2.76450 2.76881 2.77910 2.78344 2.78524 2.81685 2.82799 2.83825 2.85827 2.86080 2.86579 2.87275 2.87698 2.88835 2.90361 2.91784 2.92570 2.93022 2.93749 2.94434 2.94913 2.96035 2.97508 3.00187 3.05960 3.06948 3.07172 3.07625 3.09413 3.10067 3.12677 3.14144 3.15538 3.16132 3.16783 3.17619 3.21203 3.22485 3.25547 3.26680 3.31033 3.31606 3.33608 3.33633 3.34415 3.37195 3.37696 3.39329 3.45122 3.52154 3.52731 3.52768 3.56598 3.57201 3.60826 3.61905 3.64280 3.65969 3.69007 3.69841 3.72722 3.73274 3.73568 3.75125 3.75388 3.75708 3.75833 3.76873 3.77441 3.77564 3.77734 3.78267 3.78302 3.78626 3.79878 3.81518 3.82063 3.84820 3.85250 3.85929 3.87282 3.87727 3.88689 3.89352 3.90636 3.92708 3.95325 3.95848 3.95926 3.96276 3.98006 3.99749 4.00234 4.02648 4.04600 4.05885 4.06957 4.09513 4.09708 4.10449 4.10496 4.11187 4.12247 4.16930 4.18642 4.20944 4.24114 4.28423 4.58707 4.68070 4.73731 4.80698 4.81324 4.83357 4.84370 4.84736 4.86371 4.88591 4.91418 4.92042 4.93492 4.96480 5.05487 5.06895 5.16672 5.17325 5.26243 5.32667 5.38204 5.74582 5.75976 5.83050 6.29476 6.30763 6.30931 6.31989 6.33764 6.34322 6.34706 6.36228 6.36636 6.37351 6.38470 6.40280 6.41127 6.44651 6.44723 6.46106 6.46632 6.47369 6.48741 6.57409 6.62652 6.70702 6.73483 6.74447 6.75017 6.77429 6.79152 9.81072 9.81711 23.43607 23.47323 23.50762 23.57271 23.72007 23.82655 23.82901 23.84326 23.84535 23.90513 23.94731 23.98085 24.00374 24.02878 24.07173 24.10407 24.16925 25.87717 25.88502 26.26778 26.30971 26.64000 26.83154 35.58840 35.64829 49.92485 49.99771 50.01988 66.73585 66.74468 66.76902 66.77735 66.78503 66.78644 66.79442 66.80310 66.82635 215.81136 215.81733 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 Cl F F F F F F F F F O O O N N C C C C C C C C C C C C C C C C C H H H H H H H 0.367578 0.413344 -0.107756 -0.063788 -0.076288 -0.089661 -0.090493 -0.126706 -0.173783 -0.171551 -0.178252 0.101147 -0.451679 -0.399991 -0.311418 -0.239632 -0.210975 -0.387561 -1.542832 -0.235727 0.466896 0.866837 0.548024 -0.355926 0.117429 0.528262 2.247430 -0.238577 -1.262039 -1.006521 0.285987 0.300758 -0.393562 0.310665 0.211478 0.390673 0.396130 0.184188 0.184101 0.193790 -0.00000 9.6215 -1.2496 1.5780 9.8298 -107.4539 -214.7973 -199.9465 -13.8486 -11.1156 5.0472 66.6120 -40.7314 -25.8806 -13.8486 -11.1156 5.0472 792.1830 13.9183 0.9806 -54.3416 -46.8319 93.8010 -57.8144 8.3108 -6.9060 2.9939 -19739.3125 -2794.7113 -692.6115 -486.7236 -681.1477 41.8428 32.9052 7.9953 24.7484 -5354.4930 -5002.6992 -588.1658 184.7296 1.1861 -5.8520 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ15 ALCAMI 2024-09-03T00:00:00.000 0 Wavefunction Noviflumuron CONF2 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2806.8571136 RMSD=2.474e-10 Dipole=-3.7874204,0.204964,0.7547501 Quadrupole=49.8715282,-27.0532106,-22.8183176,-11.3940849,4.3549765,-6.3016829 PG=C01 [X(C17H7Cl2F9N2O3)] 0 2.1033701505 -2.37445916 -1.5544347629 0 2.574694786 2.4401862123 0.9721225322 0 5.9987163514 -1.3873145424 -0.9618654104 0 4.2623957584 -0.0217955208 1.8134528055 0 4.0315717345 -1.9342834605 0.8192441152 0 6.2514473831 1.6335478014 0.8668095708 0 5.8329569381 1.3331930956 -1.2477111549 0 7.7310419011 0.6924383088 -0.4231311605 0 -0.7352755807 -1.9300396755 -1.0477718394 0 -6.3078046906 2.2350931134 -0.3294097857 0 -6.4767802962 -2.4541882985 0.2449289167 0 3.5995759327 -0.0526275476 -0.3506312733 0 -2.402856218 1.8404368214 1.5967164747 0 -4.2457304281 -1.0509830799 -0.7405620246 0 -1.9766258909 0.1064151563 0.1426956933 0 -4.1629221095 0.7077973476 0.7219574339 0 5.8606658222 -0.6056484432 0.1688049901 0 4.3877284641 -0.6357904594 0.6045923731 0 2.2212512 -0.0166144769 -0.1601568652 0 -0.5810263656 0.1324543334 0.0845378729 0 6.4119693909 0.7893863646 -0.1652354228 0 1.4186775044 -1.0352781782 -0.6859752471 0 1.6078292738 1.0867282845 0.4311910266 0 0.0425706644 -0.9496113292 -0.5457576703 0 0.2269351749 1.1652413659 0.5641569004 0 -2.779236327 0.9380345061 0.8596859814 0 -6.3144736815 -0.1120356886 -0.0433961654 0 -4.8242463403 -0.2033654283 -0.0662898676 0 -7.0172544396 1.0865461936 -0.1955560661 0 -7.0980135497 -1.2654703545 0.0718944369 0 -8.3963943321 1.1590049273 -0.2404950496 0 -8.4795660694 -1.2454775241 0.0496818639 0 -9.1252316376 -0.0212173575 -0.1129732984 0 6.4606752065 -1.0237527184 0.9785553721 0 -0.2188265052 2.0312256333 1.024818264 0 -2.4601458627 -0.6195484135 -0.3880099201 0 -4.7158883113 1.3551565883 1.2723829739 0 -8.8765906294 2.1192620721 -0.3752994765 0 -9.0275352081 -2.1721186951 0.1597499944 0 -10.2070882771 0.0132157188 -0.1400299742 Gaussian 16 3-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 114 C1[X(C17H7Cl2F9N2O3)] 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 0 522.0851287999997 AuxInfo=1/0/N:17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;1;2;3;4;5;6;7;8;9;10;11;15;16;12;13;14;34;35;36;37;38;39;40/rA:40nCl0Cl0F0F0F0F0F0F0F0F0F0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.1034,-2.3745,-1.5544;2.5747,2.4402,.9721;5.9987,-1.3873,-.9619;4.2624,-.0218,1.8135;4.0316,-1.9343,.8192;6.2514,1.6335,.8668;5.833,1.3332,-1.2477;7.731,.6924,-.4231;-.7353,-1.93,-1.0478;-6.3078,2.2351,-.3294;-6.4768,-2.4542,.2449;3.5996,-.0526,-.3506;-2.4029,1.8404,1.5967;-4.2457,-1.051,-.7406;-1.9766,.1064,.1427;-4.1629,.7078,.722;5.8607,-.6056,.1688;4.3877,-.6358,.6046;2.2213,-.0166,-.1602;-.581,.1325,.0845;6.412,.7894,-.1652;1.4187,-1.0353,-.686;1.6078,1.0867,.4312;.0426,-.9496,-.5458;.2269,1.1652,.5642;-2.7792,.938,.8597;-6.3145,-.112,-.0434;-4.8242,-.2034,-.0663;-7.0173,1.0865,-.1956;-7.098,-1.2655,.0719;-8.3964,1.159,-.2405;-8.4796,-1.2455,.0497;-9.1252,-.0212,-.113;6.4607,-1.0238,.9786;-.2188,2.0312,1.0248;-2.4601,-.6195,-.388;-4.7159,1.3552,1.2724;-8.8766,2.1193,-.3753;-9.0275,-2.1721,.1598;-10.2071,.0132,-.14; oldchk=opt-b3lyp-pople.chk #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 Noviflumuron CONF2 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 35 19 19 19 19 19 19 19 19 19 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 1 1 1 1 1 1 1 1 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 14.2400000 14.2400000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 817 A 784 A 784 1278 817 131 131 3862.1274358507 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 -0.0480508935 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.457696 0.000000 4.061935 5.487622 0.000000 4.641022 3.101214 3.547089 0.000000 3.089671 4.613225 2.709462 2.167796 0.000000 6.255645 3.765669 3.540273 2.755471 4.202324 0.000000 5.267882 4.095042 2.740501 3.697754 4.265407 2.176361 0.000000 6.508179 5.620433 2.759811 4.188549 4.704173 2.176886 2.166385 0.000000 2.917555 5.842495 6.756373 6.066689 5.119434 8.073356 7.336916 8.885162 0.000000 9.669360 8.979691 12.844154 11.018827 11.207400 12.630424 12.208800 14.123660 6.994102 0.000000 8.767157 10.315664 12.579054 11.122352 10.536869 13.382978 12.965410 14.567422 5.908526 4.727344 0.000000 3.013084 3.002362 2.812627 2.263524 2.257401 3.370129 2.777272 4.198737 4.775104 10.168102 10.375700 0.000000 6.928288 5.052309 9.356877 6.923906 7.500323 8.687493 8.727925 10.396806 4.898024 4.371995 6.071902 6.588251 0.000000 6.536441 7.851099 10.252355 8.942619 8.469176 10.953588 10.369254 12.107161 3.631861 3.901217 2.813852 7.918181 4.149622 0.000000 5.067678 5.181598 8.188856 6.460128 6.381270 8.399861 8.026693 9.741786 2.665579 4.849048 5.178661 5.600240 2.302755 2.696025 0.000000 7.344977 6.961267 10.511120 8.526995 8.610446 10.456438 10.207268 11.948968 4.673209 2.835230 3.947106 7.873060 2.268459 2.288914 2.340320 0.000000 4.496167 4.551926 1.381476 2.366478 2.352430 2.377797 2.401331 2.352387 6.836703 12.505587 12.475395 2.384989 8.735449 10.156993 7.869616 10.124398 0.000000 3.592027 3.589401 2.369359 1.361632 1.363454 2.948237 3.065389 3.741410 5.536295 11.113450 11.021501 1.368837 7.295756 8.747482 6.424113 8.656363 1.536348 0.000000 2.741776 2.728158 4.097658 2.839266 2.813173 4.474391 4.006142 5.561448 3.631819 8.822904 9.042213 1.391890 5.283712 6.574849 4.210585 6.485412 3.701421 2.379463 0.000000 4.022043 4.008991 6.833569 5.145063 5.107569 7.039029 6.660018 8.346364 2.357923 6.114608 6.440214 4.207263 2.919410 3.938448 1.397053 3.683382 6.484389 5.054620 2.816888 0.000000 5.523026 4.329365 2.354448 3.032143 3.748849 1.342942 1.342660 1.347539 7.697874 12.802721 13.296950 2.941584 9.050433 10.830721 8.421983 10.612356 1.536763 2.592550 4.267526 7.028224 0.000000 1.736788 4.020512 4.601826 3.919314 3.146603 5.734931 5.040939 6.549812 2.360298 8.397678 8.075775 2.415445 5.299485 5.664693 3.676717 6.014552 4.543841 3.261965 1.399387 2.440513 5.341679 0.000000 4.020956 1.749081 5.228899 3.191582 3.892509 4.695952 4.553148 6.195084 4.096140 8.034583 8.828006 2.424135 4.244069 6.340897 3.727273 5.790484 4.584714 3.274901 1.394039 2.412861 4.850144 2.405567 0.000000 2.700836 4.495146 5.986685 4.922768 4.329543 6.871551 6.263586 7.862821 1.348445 7.107490 6.737275 3.673546 4.284236 4.293920 2.380402 4.694707 5.871894 4.505795 2.401212 1.398932 6.613482 1.385882 2.747934 0.000000 4.531988 2.702572 6.492899 4.388022 4.913999 6.050261 5.893942 7.583528 3.620073 6.681756 7.625089 3.700642 2.904801 5.159329 2.480811 4.416447 5.918722 4.534044 2.428726 1.396240 6.239225 2.797386 1.389501 2.395517 0.000000 6.374985 5.561805 9.261628 7.170462 7.391817 9.057430 8.875086 10.591123 4.005249 3.942982 5.055387 6.567764 1.224421 2.944077 1.360092 1.409455 8.803873 7.342165 5.191947 2.466159 9.249369 4.889326 4.410449 3.674381 3.029196 0.000000 8.846575 9.303893 12.413081 10.739004 10.540654 12.719194 12.292239 14.073659 5.953265 2.364500 2.365408 9.918987 4.669354 2.376418 4.347330 2.426328 12.186989 10.734586 8.537057 5.740084 12.758909 7.814532 8.026528 6.431634 6.692577 3.796855 0.000000 7.410809 7.925339 10.924299 9.280812 9.066739 11.265696 10.832024 12.592262 4.545810 2.866401 2.809614 8.429968 3.578526 1.227917 2.872034 1.374373 10.695067 9.246489 7.048597 4.259160 11.280421 6.328522 6.579014 4.946987 5.271146 2.518391 1.493199 0.000000 9.849411 9.757116 13.271123 11.510649 11.499208 13.322398 12.895573 14.755316 7.020635 1.356612 3.608731 10.678898 5.007321 3.542232 5.146164 3.022002 12.993734 11.562020 9.304204 6.512586 13.432545 8.712497 8.647825 7.355930 7.284342 4.369942 1.397731 2.547522 0.000000 9.409584 10.397288 13.138030 11.560219 11.174682 13.683724 13.255354 14.965939 6.494593 3.611014 1.352376 10.774411 5.832345 2.973484 5.302423 3.595988 12.975829 11.515317 9.405434 6.665244 13.667418 8.553443 9.025167 7.174204 7.733405 4.912014 1.399156 2.513400 2.368551 0.000000 11.156023 11.112005 14.636370 12.878585 12.850907 14.697298 14.266018 16.135217 8.299797 2.351187 4.120160 12.057507 6.305727 4.728861 6.516764 4.364881 14.371684 12.937127 10.682834 7.889197 14.813167 10.067222 10.027007 8.703768 8.660792 5.728149 2.447200 3.827093 1.381773 2.767934 0.000000 10.763193 11.688956 14.514269 12.921528 12.553695 15.031941 14.600722 16.332877 7.851565 4.120028 2.347393 12.144497 6.988747 4.311343 6.642627 4.785463 14.354993 12.893677 10.773190 8.017907 15.031457 9.927769 10.360515 8.548035 9.048724 6.157726 2.445604 3.802737 2.763482 1.381876 2.423356 0.000000 11.562744 12.005175 15.209229 13.525520 13.327803 15.496467 15.062187 16.874225 8.654988 3.616030 3.614102 12.727065 7.181861 5.026312 7.154315 5.084593 14.999936 13.545947 11.346582 8.547869 15.558420 10.608047 10.803807 9.224848 9.451413 6.491370 2.813085 4.305094 2.382756 2.385782 1.392979 1.393612 0.000000 5.217907 5.205743 2.027515 2.556053 2.599036 2.667866 3.302346 2.554186 7.530542 13.242542 13.036952 3.300865 9.335304 10.843580 8.553595 10.766844 1.091109 2.141838 4.503744 7.191776 2.144319 5.309664 5.320136 6.597052 6.619889 9.446624 12.848348 11.362843 13.692570 13.591119 15.065956 14.970731 15.656213 0.000000 5.608494 2.823789 7.368254 4.991813 5.816649 6.484409 6.501978 8.190807 4.500441 6.241086 7.738808 4.562291 2.265713 5.369593 2.751889 4.171220 6.681773 5.339468 3.398793 2.149569 6.850244 3.874491 2.140360 3.379412 1.077423 2.788913 6.549165 5.233909 6.971395 7.687619 8.320721 8.940218 9.210382 7.345119 0.000000 5.026523 6.046615 8.512997 7.099036 6.732636 9.085311 8.563168 10.275352 2.264476 4.791335 4.460927 6.086298 3.161321 1.870492 1.021011 2.427616 8.339433 6.919458 4.725561 2.078437 8.986053 3.912401 4.486746 2.529311 3.363406 2.021046 3.902841 2.421917 4.869809 4.705161 6.198714 6.067683 6.697538 9.033932 3.747826 0.000000 8.270624 7.376994 11.283429 9.099359 9.356485 10.978363 10.845713 12.579350 5.658702 2.423680 4.320591 8.588538 2.385541 3.172145 3.215448 1.013812 10.813239 9.342679 7.215111 4.472478 11.234592 6.868933 6.385066 5.591111 4.996915 2.023593 2.537598 2.057371 2.742860 3.739436 3.984144 4.735353 4.822440 11.430709 4.554330 3.427060 0.000000 11.922392 11.534751 15.294277 13.491024 13.582298 15.186714 14.756348 16.668880 9.117570 2.571806 5.201944 12.663824 6.773170 5.623943 7.206205 5.041317 14.996930 13.582808 11.303555 8.542555 15.347728 10.772195 10.565965 9.433900 9.201463 6.332315 3.413692 4.680981 2.134465 3.849641 1.082060 3.414632 2.170781 15.714426 8.770688 6.976533 4.539841 0.000000 11.263944 12.511796 15.088478 13.563955 13.077912 15.761673 15.333049 17.011624 8.383214 5.201897 2.567717 12.813925 7.877299 4.993312 7.409948 5.681061 14.970385 13.510273 11.457911 8.755583 15.724326 10.541870 11.126758 9.179275 9.846154 7.014571 3.412611 4.647012 3.845305 2.133725 3.413930 1.082150 2.170322 15.552294 9.798459 6.770607 5.680662 4.327241 0.000000 12.619387 13.057605 16.286958 14.600798 14.403208 16.568723 16.132339 17.953217 9.711615 4.491883 4.489039 13.808427 8.201284 6.085306 8.235844 6.144706 16.082633 14.628204 12.428392 9.629419 16.637192 11.685710 11.877331 10.302774 10.521021 7.551669 3.895828 5.387702 3.366031 3.368426 2.145120 2.145841 1.082743 16.737409 10.256442 7.776696 5.826576 2.502200 2.501380 0.000000 C17H7Cl2F9N2O3 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 0 522.0851287999997 AuxInfo=1/0/N:17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;1;2;3;4;5;6;7;8;9;10;11;15;16;12;13;14;34;35;36;37;38;39;40/rA:40nCl0Cl0F0F0F0F0F0F0F0F0F0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.1726,2.7867,-.6807;-2.7071,-2.587,.1091;-6.0804,1.7083,-.4251;-4.3589,-.5223,1.7296;-4.103,1.6086,1.4245;-6.3724,-1.7447,.2998;-5.9531,-.7653,-1.598;-7.8407,-.4103,-.596;.6604,2.1635,-.3675;6.1753,-2.0743,-1.1053;6.4107,2.1565,.9906;-3.6992,.2162,-.3058;2.2793,-2.2915,.8667;4.1587,1.1879,-.3907;1.8751,-.1681,.0726;4.0537,-.9552,.4062;-5.9515,.5942,.3814;-4.4776,.4594,.7935;-2.3212,.1016,-.1466;.4791,-.1557,.0177;-6.5227,-.604,-.3929;-1.5053,1.2267,-.3097;-1.7223,-1.1431,.0417;-.1303,1.082,-.2143;-.3424,-1.2788,.1326;2.6671,-1.2005,.4683;6.2152,.0448,-.0571;4.7264,.1574,-.0393;6.901,-1.0442,-.6024;7.015,1.0847,.4294;8.2789,-1.1151,-.6773;8.3961,1.0557,.3933;9.0243,-.0534,-.1701;-6.5443,.7276,1.2877;.0919,-2.2541,.2773;2.3678,.6866,-.1903;4.5984,-1.7554,.7074;8.7454,-1.9823,-1.1259;8.9571,1.8864,.8011;10.1056,-.0906,-.2137; 0.3356712 0.0379512 0.0353840 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= 784 RedAO= T EigKep= 1.13D-06 NBF= 784 NBsUse= 781 1.00D-06 EigRej= 8.64D-07 NBFU= 781 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= 741 739 739 741 741 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -2806.85711357192 -2806.85711357187 0.000000000057 -2806.85711357 2 2.798536805582e+03 -1.435815187635e+04 4.890657648069e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414227834 LenY= 1413559528 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 4.3098 287.68 0.3757 0.000 131 132 0.69609 -2806.69872972 2 Singlet-A 4.5644 271.63 0.0271 0.000 128 136 -0.16154 129 132 0.68168 3 Singlet-A 4.6124 268.81 0.0167 0.000 130 132 0.54257 130 133 0.13440 130 134 0.17263 131 133 0.30875 131 134 -0.23794 4 Singlet-A 4.8425 256.04 0.1963 0.000 124 132 -0.19343 127 132 -0.34116 128 132 0.54125 131 133 0.12563 5 Singlet-A 4.9534 250.30 0.0911 0.000 127 132 0.18482 130 132 -0.39997 130 133 0.13419 130 134 0.17714 131 133 0.45914 131 135 -0.13336 6 Singlet-A 5.0892 243.62 0.0061 0.000 130 132 -0.10356 130 133 0.10955 131 134 -0.23906 131 135 0.62462 7 Singlet-A 5.1329 241.55 0.1032 0.000 127 132 0.51889 128 132 0.37869 130 132 0.13909 130 133 -0.10280 131 134 0.13198 8 Singlet-A 5.2738 235.10 0.0972 0.000 128 132 -0.11359 130 133 -0.34384 130 135 0.15398 131 133 0.33115 131 134 0.38426 131 135 0.25213 9 Singlet-A 5.4078 229.27 0.0259 0.000 130 135 0.64775 131 134 -0.18814 131 135 -0.11680 10 Singlet-A 5.5056 225.20 0.0034 0.000 128 136 0.23579 129 132 0.13072 129 133 0.60278 129 134 0.18099 129 137 0.13970 PT48697.600S Tue Sep 3 10:33:48 2024 -101.58137 -101.57269 -24.73981 -24.73715 -24.73640 -24.72756 -24.72601 -24.72500 -24.71672 -24.71395 -24.71082 -19.21211 -19.14017 -19.12594 -14.38345 -14.37856 -10.45890 -10.43643 -10.34368 -10.32982 -10.31681 -10.29579 -10.29049 -10.28957 -10.28248 -10.27361 -10.26698 -10.26409 -10.22254 -10.20900 -10.20402 -10.19513 -10.19468 -9.49588 -9.48737 -7.26101 -7.25228 -7.25052 -7.24993 -7.24210 -7.24158 -1.34779 -1.31269 -1.26584 -1.26190 -1.25640 -1.25338 -1.25171 -1.25091 -1.24123 -1.13063 -1.10290 -1.08018 -0.98171 -0.95722 -0.93059 -0.90029 -0.89510 -0.85184 -0.84371 -0.80259 -0.78892 -0.77614 -0.76390 -0.74401 -0.71296 -0.69389 -0.67584 -0.65425 -0.65344 -0.64462 -0.63675 -0.63189 -0.62614 -0.62335 -0.60595 -0.60194 -0.59656 -0.58734 -0.57793 -0.56495 -0.55660 -0.55042 -0.54053 -0.53694 -0.52383 -0.51178 -0.51158 -0.50519 -0.50018 -0.49859 -0.49728 -0.49057 -0.48694 -0.48543 -0.48062 -0.47822 -0.47690 -0.47317 -0.46988 -0.46437 -0.46258 -0.45974 -0.45873 -0.45691 -0.45070 -0.44210 -0.44003 -0.43788 -0.43447 -0.41505 -0.41183 -0.41068 -0.40073 -0.39690 -0.38905 -0.38856 -0.38417 -0.37790 -0.37124 -0.36944 -0.34375 -0.33431 -0.32264 -0.31944 -0.31420 -0.30751 -0.28264 -0.27024 -0.26934 -0.25481 -0.07687 -0.04980 -0.04194 -0.03272 -0.02672 -0.01029 -0.00207 -0.00031 0.00787 0.00977 0.01815 0.02330 0.02503 0.03079 0.03343 0.03476 0.03868 0.04160 0.04588 0.04853 0.05075 0.05637 0.05799 0.06160 0.06227 0.06841 0.07035 0.07423 0.07722 0.08047 0.08317 0.08793 0.08917 0.09222 0.09316 0.09912 0.09969 0.10341 0.10877 0.11244 0.11363 0.11582 0.11722 0.11868 0.12164 0.12360 0.12612 0.12683 0.13055 0.13697 0.13893 0.14022 0.14164 0.14383 0.15070 0.15189 0.15229 0.15319 0.15733 0.16059 0.16262 0.16673 0.16860 0.17309 0.17496 0.17559 0.17779 0.18040 0.18413 0.18549 0.18818 0.18960 0.19189 0.19381 0.19760 0.19869 0.20086 0.20251 0.20634 0.20725 0.21315 0.21631 0.22035 0.22146 0.22365 0.22706 0.22878 0.23133 0.23340 0.23490 0.23722 0.24147 0.24226 0.24328 0.24716 0.24871 0.25308 0.25687 0.25913 0.26273 0.26604 0.26676 0.26816 0.26917 0.27507 0.27739 0.27916 0.28143 0.28551 0.28887 0.29006 0.29374 0.30072 0.30467 0.30538 0.30741 0.30944 0.30977 0.31701 0.32128 0.32227 0.32261 0.32566 0.32904 0.33040 0.33210 0.33450 0.34243 0.34461 0.34605 0.34661 0.34708 0.35284 0.35506 0.35639 0.35856 0.36112 0.36703 0.36862 0.37323 0.37693 0.37813 0.38080 0.38259 0.38746 0.38968 0.39338 0.39754 0.40101 0.40453 0.40960 0.41390 0.41666 0.41901 0.42205 0.42722 0.43308 0.43391 0.43778 0.43934 0.44606 0.45045 0.45817 0.46096 0.46594 0.46749 0.47537 0.47961 0.48224 0.48740 0.49136 0.49633 0.50114 0.50502 0.50603 0.51415 0.51900 0.52304 0.52637 0.52910 0.53766 0.54593 0.55027 0.55762 0.56288 0.57048 0.57249 0.58102 0.58733 0.59255 0.59855 0.60055 0.60871 0.61177 0.61581 0.62095 0.62520 0.62609 0.63262 0.63472 0.63899 0.64767 0.64872 0.66075 0.66778 0.67303 0.67840 0.68620 0.69019 0.69884 0.70137 0.70405 0.70461 0.71068 0.71183 0.71519 0.71730 0.72352 0.73109 0.74125 0.75182 0.75261 0.75705 0.76133 0.76936 0.78105 0.78493 0.80379 0.81234 0.81928 0.82895 0.83511 0.83769 0.84107 0.84782 0.85390 0.86224 0.87099 0.87140 0.87865 0.88791 0.89152 0.89329 0.90517 0.91101 0.91563 0.92033 0.92368 0.92634 0.93707 0.93963 0.95088 0.95702 0.96149 0.96780 0.97927 0.98502 0.99943 1.00517 1.01034 1.01325 1.01622 1.02489 1.02980 1.03303 1.04558 1.04990 1.05250 1.06209 1.07006 1.08135 1.08346 1.09276 1.11711 1.12351 1.13509 1.14355 1.15413 1.16122 1.16633 1.16921 1.17780 1.18573 1.19123 1.19182 1.19794 1.21217 1.21463 1.21983 1.23476 1.24492 1.25202 1.26015 1.27198 1.27360 1.28367 1.29059 1.29223 1.30546 1.31607 1.33145 1.34051 1.34946 1.35966 1.36619 1.37798 1.38250 1.39358 1.39908 1.40572 1.40980 1.42500 1.42890 1.43065 1.43125 1.43263 1.43771 1.43872 1.44127 1.45234 1.45819 1.46542 1.46988 1.47177 1.47792 1.48749 1.49810 1.50321 1.50991 1.51745 1.52057 1.52507 1.53152 1.53576 1.53927 1.54214 1.55332 1.55597 1.55792 1.56503 1.56960 1.57623 1.58062 1.58337 1.59488 1.59821 1.61065 1.62529 1.62909 1.63599 1.64210 1.64603 1.65001 1.65438 1.66480 1.67802 1.69776 1.70905 1.72697 1.73652 1.74179 1.74410 1.75156 1.76693 1.76974 1.77955 1.78192 1.78823 1.79820 1.80959 1.82089 1.82610 1.84165 1.84542 1.85802 1.86404 1.87657 1.88457 1.88925 1.89477 1.89625 1.90143 1.92588 1.93732 1.94854 1.95483 1.96065 1.97082 1.97848 1.99118 1.99450 1.99888 2.00853 2.02298 2.03200 2.03827 2.05092 2.05848 2.07074 2.08168 2.09442 2.10938 2.11853 2.14185 2.14684 2.15156 2.16614 2.17571 2.20794 2.21698 2.23272 2.23801 2.24519 2.26427 2.26848 2.27794 2.28633 2.28829 2.29309 2.30779 2.31886 2.32030 2.32533 2.36409 2.37266 2.40132 2.41034 2.43947 2.44570 2.44815 2.47918 2.48134 2.49903 2.53402 2.56552 2.58704 2.60649 2.62612 2.64635 2.65255 2.68136 2.69314 2.69327 2.70625 2.72328 2.73323 2.74317 2.75051 2.75520 2.75963 2.76450 2.76881 2.77910 2.78344 2.78524 2.81685 2.82799 2.83825 2.85827 2.86080 2.86579 2.87275 2.87698 2.88835 2.90361 2.91784 2.92570 2.93022 2.93749 2.94434 2.94913 2.96035 2.97508 3.00187 3.05960 3.06948 3.07172 3.07625 3.09413 3.10067 3.12677 3.14144 3.15538 3.16132 3.16783 3.17619 3.21203 3.22485 3.25547 3.26680 3.31033 3.31606 3.33608 3.33633 3.34415 3.37195 3.37696 3.39329 3.45122 3.52154 3.52731 3.52768 3.56598 3.57201 3.60826 3.61905 3.64280 3.65969 3.69007 3.69841 3.72722 3.73274 3.73568 3.75125 3.75388 3.75708 3.75833 3.76873 3.77441 3.77564 3.77734 3.78267 3.78302 3.78626 3.79878 3.81518 3.82063 3.84820 3.85250 3.85929 3.87282 3.87727 3.88689 3.89352 3.90636 3.92708 3.95325 3.95848 3.95926 3.96276 3.98006 3.99749 4.00234 4.02648 4.04600 4.05885 4.06957 4.09513 4.09708 4.10449 4.10496 4.11187 4.12247 4.16930 4.18642 4.20944 4.24114 4.28423 4.58707 4.68070 4.73731 4.80698 4.81324 4.83357 4.84370 4.84736 4.86371 4.88591 4.91418 4.92042 4.93492 4.96480 5.05487 5.06895 5.16672 5.17325 5.26243 5.32667 5.38204 5.74582 5.75976 5.83050 6.29476 6.30763 6.30931 6.31989 6.33764 6.34322 6.34706 6.36228 6.36636 6.37351 6.38470 6.40280 6.41127 6.44651 6.44723 6.46106 6.46632 6.47369 6.48741 6.57409 6.62652 6.70702 6.73483 6.74447 6.75017 6.77429 6.79152 9.81072 9.81711 23.43607 23.47323 23.50762 23.57271 23.72007 23.82655 23.82901 23.84326 23.84535 23.90513 23.94731 23.98085 24.00374 24.02878 24.07173 24.10407 24.16925 25.87717 25.88502 26.26778 26.30971 26.64000 26.83154 35.58840 35.64829 49.92485 49.99771 50.01988 66.73585 66.74468 66.76902 66.77735 66.78503 66.78644 66.79442 66.80310 66.82635 215.81136 215.81733 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 Cl F F F F F F F F F O O O N N C C C C C C C C C C C C C C C C C H H H H H H H 0.367578 0.413344 -0.107756 -0.063788 -0.076288 -0.089661 -0.090493 -0.126706 -0.173783 -0.171551 -0.178252 0.101147 -0.451679 -0.399991 -0.311418 -0.239632 -0.210975 -0.387561 -1.542832 -0.235727 0.466896 0.866837 0.548024 -0.355926 0.117429 0.528262 2.247430 -0.238577 -1.262039 -1.006521 0.285987 0.300758 -0.393562 0.310665 0.211478 0.390673 0.396130 0.184188 0.184101 0.193790 -0.00000 9.6215 -1.2496 1.5780 9.8298 -107.4539 -214.7973 -199.9465 -13.8486 -11.1156 5.0472 66.6120 -40.7314 -25.8806 -13.8486 -11.1156 5.0472 792.1830 13.9183 0.9806 -54.3416 -46.8319 93.8010 -57.8144 8.3108 -6.9060 2.9939 -19739.3125 -2794.7113 -692.6115 -486.7236 -681.1477 41.8428 32.9052 7.9953 24.7484 -5354.4930 -5002.6992 -588.1658 184.7296 1.1861 -5.8520 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ15 ALCAMI 2024-09-03T00:00:00.000 0 Electronic spectrum Noviflumuron CONF2 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2806.8571136 RMSD=2.659e-10 PG=C01 [X(C17H7Cl2F9N2O3)] 0 2.1033701505 -2.37445916 -1.5544347629 0 2.574694786 2.4401862123 0.9721225322 0 5.9987163514 -1.3873145424 -0.9618654104 0 4.2623957584 -0.0217955208 1.8134528055 0 4.0315717345 -1.9342834605 0.8192441152 0 6.2514473831 1.6335478014 0.8668095708 0 5.8329569381 1.3331930956 -1.2477111549 0 7.7310419011 0.6924383088 -0.4231311605 0 -0.7352755807 -1.9300396755 -1.0477718394 0 -6.3078046906 2.2350931134 -0.3294097857 0 -6.4767802962 -2.4541882985 0.2449289167 0 3.5995759327 -0.0526275476 -0.3506312733 0 -2.402856218 1.8404368214 1.5967164747 0 -4.2457304281 -1.0509830799 -0.7405620246 0 -1.9766258909 0.1064151563 0.1426956933 0 -4.1629221095 0.7077973476 0.7219574339 0 5.8606658222 -0.6056484432 0.1688049901 0 4.3877284641 -0.6357904594 0.6045923731 0 2.2212512 -0.0166144769 -0.1601568652 0 -0.5810263656 0.1324543334 0.0845378729 0 6.4119693909 0.7893863646 -0.1652354228 0 1.4186775044 -1.0352781782 -0.6859752471 0 1.6078292738 1.0867282845 0.4311910266 0 0.0425706644 -0.9496113292 -0.5457576703 0 0.2269351749 1.1652413659 0.5641569004 0 -2.779236327 0.9380345061 0.8596859814 0 -6.3144736815 -0.1120356886 -0.0433961654 0 -4.8242463403 -0.2033654283 -0.0662898676 0 -7.0172544396 1.0865461936 -0.1955560661 0 -7.0980135497 -1.2654703545 0.0718944369 0 -8.3963943321 1.1590049273 -0.2404950496 0 -8.4795660694 -1.2454775241 0.0496818639 0 -9.1252316376 -0.0212173575 -0.1129732984 0 6.4606752065 -1.0237527184 0.9785553721 0 -0.2188265052 2.0312256333 1.024818264 0 -2.4601458627 -0.6195484135 -0.3880099201 0 -4.7158883113 1.3551565883 1.2723829739 0 -8.8765906294 2.1192620721 -0.3752994765 0 -9.0275352081 -2.1721186951 0.1597499944 0 -10.2070882771 0.0132157188 -0.1400299742 Gaussian 16 3-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 114 C1[X(C17H7Cl2F9N2O3)] 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 0 522.0851287999997 AuxInfo=1/0/N:17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;1;2;3;4;5;6;7;8;9;10;11;15;16;12;13;14;34;35;36;37;38;39;40/rA:40nCl0Cl0F0F0F0F0F0F0F0F0F0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.1034,-2.3745,-1.5544;2.5747,2.4402,.9721;5.9987,-1.3873,-.9619;4.2624,-.0218,1.8135;4.0316,-1.9343,.8192;6.2514,1.6335,.8668;5.833,1.3332,-1.2477;7.731,.6924,-.4231;-.7353,-1.93,-1.0478;-6.3078,2.2351,-.3294;-6.4768,-2.4542,.2449;3.5996,-.0526,-.3506;-2.4029,1.8404,1.5967;-4.2457,-1.051,-.7406;-1.9766,.1064,.1427;-4.1629,.7078,.722;5.8607,-.6056,.1688;4.3877,-.6358,.6046;2.2213,-.0166,-.1602;-.581,.1325,.0845;6.412,.7894,-.1652;1.4187,-1.0353,-.686;1.6078,1.0867,.4312;.0426,-.9496,-.5458;.2269,1.1652,.5642;-2.7792,.938,.8597;-6.3145,-.112,-.0434;-4.8242,-.2034,-.0663;-7.0173,1.0865,-.1956;-7.098,-1.2655,.0719;-8.3964,1.159,-.2405;-8.4796,-1.2455,.0497;-9.1252,-.0212,-.113;6.4607,-1.0238,.9786;-.2188,2.0312,1.0248;-2.4601,-.6195,-.388;-4.7159,1.3552,1.2724;-8.8766,2.1193,-.3753;-9.0275,-2.1721,.1598;-10.2071,.0132,-.14; oldchk=opt-b3lyp-pople.chk #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 Noviflumuron CONF2 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 35 19 19 19 19 19 19 19 19 19 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 1 1 1 1 1 1 1 1 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 14.2400000 14.2400000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 1564 A 1366 A 1366 2025 1564 131 131 3862.1274358507 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 -0.0480508935 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.457696 0.000000 4.061935 5.487622 0.000000 4.641022 3.101214 3.547089 0.000000 3.089671 4.613225 2.709462 2.167796 0.000000 6.255645 3.765669 3.540273 2.755471 4.202324 0.000000 5.267882 4.095042 2.740501 3.697754 4.265407 2.176361 0.000000 6.508179 5.620433 2.759811 4.188549 4.704173 2.176886 2.166385 0.000000 2.917555 5.842495 6.756373 6.066689 5.119434 8.073356 7.336916 8.885162 0.000000 9.669360 8.979691 12.844154 11.018827 11.207400 12.630424 12.208800 14.123660 6.994102 0.000000 8.767157 10.315664 12.579054 11.122352 10.536869 13.382978 12.965410 14.567422 5.908526 4.727344 0.000000 3.013084 3.002362 2.812627 2.263524 2.257401 3.370129 2.777272 4.198737 4.775104 10.168102 10.375700 0.000000 6.928288 5.052309 9.356877 6.923906 7.500323 8.687493 8.727925 10.396806 4.898024 4.371995 6.071902 6.588251 0.000000 6.536441 7.851099 10.252355 8.942619 8.469176 10.953588 10.369254 12.107161 3.631861 3.901217 2.813852 7.918181 4.149622 0.000000 5.067678 5.181598 8.188856 6.460128 6.381270 8.399861 8.026693 9.741786 2.665579 4.849048 5.178661 5.600240 2.302755 2.696025 0.000000 7.344977 6.961267 10.511120 8.526995 8.610446 10.456438 10.207268 11.948968 4.673209 2.835230 3.947106 7.873060 2.268459 2.288914 2.340320 0.000000 4.496167 4.551926 1.381476 2.366478 2.352430 2.377797 2.401331 2.352387 6.836703 12.505587 12.475395 2.384989 8.735449 10.156993 7.869616 10.124398 0.000000 3.592027 3.589401 2.369359 1.361632 1.363454 2.948237 3.065389 3.741410 5.536295 11.113450 11.021501 1.368837 7.295756 8.747482 6.424113 8.656363 1.536348 0.000000 2.741776 2.728158 4.097658 2.839266 2.813173 4.474391 4.006142 5.561448 3.631819 8.822904 9.042213 1.391890 5.283712 6.574849 4.210585 6.485412 3.701421 2.379463 0.000000 4.022043 4.008991 6.833569 5.145063 5.107569 7.039029 6.660018 8.346364 2.357923 6.114608 6.440214 4.207263 2.919410 3.938448 1.397053 3.683382 6.484389 5.054620 2.816888 0.000000 5.523026 4.329365 2.354448 3.032143 3.748849 1.342942 1.342660 1.347539 7.697874 12.802721 13.296950 2.941584 9.050433 10.830721 8.421983 10.612356 1.536763 2.592550 4.267526 7.028224 0.000000 1.736788 4.020512 4.601826 3.919314 3.146603 5.734931 5.040939 6.549812 2.360298 8.397678 8.075775 2.415445 5.299485 5.664693 3.676717 6.014552 4.543841 3.261965 1.399387 2.440513 5.341679 0.000000 4.020956 1.749081 5.228899 3.191582 3.892509 4.695952 4.553148 6.195084 4.096140 8.034583 8.828006 2.424135 4.244069 6.340897 3.727273 5.790484 4.584714 3.274901 1.394039 2.412861 4.850144 2.405567 0.000000 2.700836 4.495146 5.986685 4.922768 4.329543 6.871551 6.263586 7.862821 1.348445 7.107490 6.737275 3.673546 4.284236 4.293920 2.380402 4.694707 5.871894 4.505795 2.401212 1.398932 6.613482 1.385882 2.747934 0.000000 4.531988 2.702572 6.492899 4.388022 4.913999 6.050261 5.893942 7.583528 3.620073 6.681756 7.625089 3.700642 2.904801 5.159329 2.480811 4.416447 5.918722 4.534044 2.428726 1.396240 6.239225 2.797386 1.389501 2.395517 0.000000 6.374985 5.561805 9.261628 7.170462 7.391817 9.057430 8.875086 10.591123 4.005249 3.942982 5.055387 6.567764 1.224421 2.944077 1.360092 1.409455 8.803873 7.342165 5.191947 2.466159 9.249369 4.889326 4.410449 3.674381 3.029196 0.000000 8.846575 9.303893 12.413081 10.739004 10.540654 12.719194 12.292239 14.073659 5.953265 2.364500 2.365408 9.918987 4.669354 2.376418 4.347330 2.426328 12.186989 10.734586 8.537057 5.740084 12.758909 7.814532 8.026528 6.431634 6.692577 3.796855 0.000000 7.410809 7.925339 10.924299 9.280812 9.066739 11.265696 10.832024 12.592262 4.545810 2.866401 2.809614 8.429968 3.578526 1.227917 2.872034 1.374373 10.695067 9.246489 7.048597 4.259160 11.280421 6.328522 6.579014 4.946987 5.271146 2.518391 1.493199 0.000000 9.849411 9.757116 13.271123 11.510649 11.499208 13.322398 12.895573 14.755316 7.020635 1.356612 3.608731 10.678898 5.007321 3.542232 5.146164 3.022002 12.993734 11.562020 9.304204 6.512586 13.432545 8.712497 8.647825 7.355930 7.284342 4.369942 1.397731 2.547522 0.000000 9.409584 10.397288 13.138030 11.560219 11.174682 13.683724 13.255354 14.965939 6.494593 3.611014 1.352376 10.774411 5.832345 2.973484 5.302423 3.595988 12.975829 11.515317 9.405434 6.665244 13.667418 8.553443 9.025167 7.174204 7.733405 4.912014 1.399156 2.513400 2.368551 0.000000 11.156023 11.112005 14.636370 12.878585 12.850907 14.697298 14.266018 16.135217 8.299797 2.351187 4.120160 12.057507 6.305727 4.728861 6.516764 4.364881 14.371684 12.937127 10.682834 7.889197 14.813167 10.067222 10.027007 8.703768 8.660792 5.728149 2.447200 3.827093 1.381773 2.767934 0.000000 10.763193 11.688956 14.514269 12.921528 12.553695 15.031941 14.600722 16.332877 7.851565 4.120028 2.347393 12.144497 6.988747 4.311343 6.642627 4.785463 14.354993 12.893677 10.773190 8.017907 15.031457 9.927769 10.360515 8.548035 9.048724 6.157726 2.445604 3.802737 2.763482 1.381876 2.423356 0.000000 11.562744 12.005175 15.209229 13.525520 13.327803 15.496467 15.062187 16.874225 8.654988 3.616030 3.614102 12.727065 7.181861 5.026312 7.154315 5.084593 14.999936 13.545947 11.346582 8.547869 15.558420 10.608047 10.803807 9.224848 9.451413 6.491370 2.813085 4.305094 2.382756 2.385782 1.392979 1.393612 0.000000 5.217907 5.205743 2.027515 2.556053 2.599036 2.667866 3.302346 2.554186 7.530542 13.242542 13.036952 3.300865 9.335304 10.843580 8.553595 10.766844 1.091109 2.141838 4.503744 7.191776 2.144319 5.309664 5.320136 6.597052 6.619889 9.446624 12.848348 11.362843 13.692570 13.591119 15.065956 14.970731 15.656213 0.000000 5.608494 2.823789 7.368254 4.991813 5.816649 6.484409 6.501978 8.190807 4.500441 6.241086 7.738808 4.562291 2.265713 5.369593 2.751889 4.171220 6.681773 5.339468 3.398793 2.149569 6.850244 3.874491 2.140360 3.379412 1.077423 2.788913 6.549165 5.233909 6.971395 7.687619 8.320721 8.940218 9.210382 7.345119 0.000000 5.026523 6.046615 8.512997 7.099036 6.732636 9.085311 8.563168 10.275352 2.264476 4.791335 4.460927 6.086298 3.161321 1.870492 1.021011 2.427616 8.339433 6.919458 4.725561 2.078437 8.986053 3.912401 4.486746 2.529311 3.363406 2.021046 3.902841 2.421917 4.869809 4.705161 6.198714 6.067683 6.697538 9.033932 3.747826 0.000000 8.270624 7.376994 11.283429 9.099359 9.356485 10.978363 10.845713 12.579350 5.658702 2.423680 4.320591 8.588538 2.385541 3.172145 3.215448 1.013812 10.813239 9.342679 7.215111 4.472478 11.234592 6.868933 6.385066 5.591111 4.996915 2.023593 2.537598 2.057371 2.742860 3.739436 3.984144 4.735353 4.822440 11.430709 4.554330 3.427060 0.000000 11.922392 11.534751 15.294277 13.491024 13.582298 15.186714 14.756348 16.668880 9.117570 2.571806 5.201944 12.663824 6.773170 5.623943 7.206205 5.041317 14.996930 13.582808 11.303555 8.542555 15.347728 10.772195 10.565965 9.433900 9.201463 6.332315 3.413692 4.680981 2.134465 3.849641 1.082060 3.414632 2.170781 15.714426 8.770688 6.976533 4.539841 0.000000 11.263944 12.511796 15.088478 13.563955 13.077912 15.761673 15.333049 17.011624 8.383214 5.201897 2.567717 12.813925 7.877299 4.993312 7.409948 5.681061 14.970385 13.510273 11.457911 8.755583 15.724326 10.541870 11.126758 9.179275 9.846154 7.014571 3.412611 4.647012 3.845305 2.133725 3.413930 1.082150 2.170322 15.552294 9.798459 6.770607 5.680662 4.327241 0.000000 12.619387 13.057605 16.286958 14.600798 14.403208 16.568723 16.132339 17.953217 9.711615 4.491883 4.489039 13.808427 8.201284 6.085306 8.235844 6.144706 16.082633 14.628204 12.428392 9.629419 16.637192 11.685710 11.877331 10.302774 10.521021 7.551669 3.895828 5.387702 3.366031 3.368426 2.145120 2.145841 1.082743 16.737409 10.256442 7.776696 5.826576 2.502200 2.501380 0.000000 C17H7Cl2F9N2O3 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 0 522.0851287999997 AuxInfo=1/0/N:17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;1;2;3;4;5;6;7;8;9;10;11;15;16;12;13;14;34;35;36;37;38;39;40/rA:40nCl0Cl0F0F0F0F0F0F0F0F0F0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.1726,2.7867,-.6807;-2.7071,-2.587,.1091;-6.0804,1.7083,-.4251;-4.3589,-.5223,1.7296;-4.103,1.6086,1.4245;-6.3724,-1.7447,.2998;-5.9531,-.7653,-1.598;-7.8407,-.4103,-.596;.6604,2.1635,-.3675;6.1753,-2.0743,-1.1053;6.4107,2.1565,.9906;-3.6992,.2162,-.3058;2.2793,-2.2915,.8667;4.1587,1.1879,-.3907;1.8751,-.1681,.0726;4.0537,-.9552,.4062;-5.9515,.5942,.3814;-4.4776,.4594,.7935;-2.3212,.1016,-.1466;.4791,-.1557,.0177;-6.5227,-.604,-.3929;-1.5053,1.2267,-.3097;-1.7223,-1.1431,.0417;-.1303,1.082,-.2143;-.3424,-1.2788,.1326;2.6671,-1.2005,.4683;6.2152,.0448,-.0571;4.7264,.1574,-.0393;6.901,-1.0442,-.6024;7.015,1.0847,.4294;8.2789,-1.1151,-.6773;8.3961,1.0557,.3933;9.0243,-.0534,-.1701;-6.5443,.7276,1.2877;.0919,-2.2541,.2773;2.3678,.6866,-.1903;4.5984,-1.7554,.7074;8.7454,-1.9823,-1.1259;8.9571,1.8864,.8011;10.1056,-.0906,-.2137; 0.3356712 0.0379512 0.0353840 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= 1366 RedAO= T EigKep= 1.08D-06 NBF= 1366 NBsUse= 1360 1.00D-06 EigRej= 8.53D-07 NBFU= 1360 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= 1375 1375 1375 1375 1375 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -2806.85961299774 -2806.99251522930 -0.132902231559 -2806.99236170987 0.000153519431 -2806.99377330422 -0.001411594356 -2806.99389172871 -0.000118424492 -2806.99389744778 -0.000005719064 -2806.99389921381 -0.000001766033 -2806.99389929252 -0.000000078714 -2806.99389930812 -0.000000015596 -2806.99389930835 -0.000000000233 -2806.99389930842 -0.000000000066 -2806.99389930915 -0.000000000727 -2806.99389931 12 2.797843024968e+03 -1.435862910192e+04 4.891691868516e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1410659474 LenY= 1408211814 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. PT50285.500S Tue Sep 3 12:19:01 2024 -101.57828 -101.56970 -24.73684 -24.73433 -24.73358 -24.72443 -24.72386 -24.72305 -24.71461 -24.71329 -24.71026 -19.20835 -19.13786 -19.12378 -14.38077 -14.37561 -10.45242 -10.43022 -10.33932 -10.32580 -10.31116 -10.29213 -10.28763 -10.28671 -10.27836 -10.26954 -10.26313 -10.26015 -10.21962 -10.20598 -10.20194 -10.19254 -10.19210 -9.49292 -9.48451 -7.25727 -7.24865 -7.24800 -7.24739 -7.23966 -7.23913 -1.34087 -1.30591 -1.26158 -1.25637 -1.25102 -1.24974 -1.24737 -1.24653 -1.23577 -1.12427 -1.09816 -1.07527 -0.97776 -0.95365 -0.92588 -0.89578 -0.89186 -0.84794 -0.83877 -0.79938 -0.78460 -0.77340 -0.76046 -0.73956 -0.70894 -0.68989 -0.67184 -0.65121 -0.65009 -0.64165 -0.63262 -0.62728 -0.62170 -0.61889 -0.60245 -0.59787 -0.59291 -0.58465 -0.57418 -0.56155 -0.55386 -0.54753 -0.53716 -0.53405 -0.52057 -0.51016 -0.50925 -0.50229 -0.49903 -0.49572 -0.49439 -0.48836 -0.48578 -0.48396 -0.47783 -0.47544 -0.47394 -0.47055 -0.46720 -0.46190 -0.45991 -0.45854 -0.45654 -0.45443 -0.44843 -0.43961 -0.43771 -0.43550 -0.43243 -0.41248 -0.40952 -0.40908 -0.39848 -0.39390 -0.38650 -0.38560 -0.38252 -0.37689 -0.36832 -0.36785 -0.34186 -0.33250 -0.32071 -0.31797 -0.31297 -0.30549 -0.28128 -0.26876 -0.26747 -0.25271 -0.07543 -0.04920 -0.04121 -0.03206 -0.02555 -0.00910 -0.00279 0.00135 0.00705 0.00969 0.01707 0.02184 0.02461 0.02976 0.03189 0.03449 0.03804 0.04186 0.04512 0.04723 0.05043 0.05541 0.05776 0.06104 0.06136 0.06699 0.06978 0.07349 0.07588 0.07980 0.08210 0.08658 0.08859 0.09057 0.09134 0.09805 0.09888 0.10310 0.10828 0.11197 0.11273 0.11504 0.11662 0.11825 0.12222 0.12371 0.12616 0.12662 0.12952 0.13505 0.13734 0.13778 0.14137 0.14260 0.14829 0.14944 0.15053 0.15297 0.15797 0.15923 0.16105 0.16480 0.16721 0.16934 0.16979 0.17128 0.17568 0.17952 0.17993 0.18236 0.18504 0.18593 0.18950 0.19201 0.19383 0.19647 0.19865 0.19972 0.20007 0.20141 0.20717 0.21079 0.21254 0.21739 0.21848 0.22015 0.22256 0.22402 0.22590 0.22688 0.23057 0.23416 0.23537 0.23692 0.23922 0.24540 0.24687 0.24912 0.25226 0.25438 0.25629 0.25775 0.25962 0.26381 0.26662 0.26851 0.27024 0.27434 0.27841 0.28023 0.28059 0.28372 0.28465 0.28702 0.29229 0.29254 0.29680 0.29801 0.30143 0.30271 0.30761 0.30977 0.31117 0.31560 0.31916 0.32182 0.32240 0.32595 0.32766 0.33073 0.33226 0.33486 0.33749 0.34023 0.34245 0.34499 0.34555 0.34714 0.34890 0.35241 0.35551 0.35830 0.35970 0.36400 0.36690 0.36850 0.37109 0.37272 0.37688 0.37794 0.37998 0.38114 0.38522 0.38772 0.39035 0.39205 0.39560 0.39731 0.39979 0.40499 0.40646 0.40912 0.41247 0.41308 0.41790 0.41995 0.42196 0.42704 0.42873 0.43081 0.43520 0.44102 0.44367 0.44902 0.44991 0.45209 0.45430 0.45654 0.46290 0.46458 0.46705 0.47187 0.47815 0.48061 0.48232 0.48406 0.48656 0.49343 0.49712 0.49889 0.49999 0.50794 0.50969 0.51242 0.51697 0.51830 0.52546 0.52645 0.53273 0.53503 0.53629 0.54374 0.54635 0.54880 0.55379 0.55863 0.56227 0.56353 0.56432 0.56745 0.56802 0.57153 0.57566 0.57733 0.58084 0.58364 0.58756 0.59309 0.59617 0.59882 0.60083 0.60608 0.61005 0.61078 0.61461 0.61824 0.62019 0.62346 0.62557 0.62963 0.63176 0.63747 0.63956 0.64282 0.64768 0.65529 0.65572 0.65897 0.66162 0.66310 0.66980 0.67630 0.67815 0.68031 0.68724 0.68852 0.69218 0.69723 0.70396 0.70967 0.71018 0.71439 0.71927 0.72020 0.72418 0.73147 0.73671 0.74305 0.74533 0.74709 0.75232 0.75552 0.76108 0.76329 0.76569 0.76893 0.77361 0.77830 0.77988 0.78898 0.79597 0.79714 0.80585 0.80816 0.81009 0.81538 0.81788 0.82622 0.82810 0.83100 0.84187 0.84569 0.85004 0.85612 0.86373 0.86882 0.87557 0.88219 0.88519 0.89158 0.89787 0.89974 0.90960 0.92037 0.92825 0.93133 0.93686 0.94061 0.95668 0.95789 0.96028 0.97160 0.97722 0.98048 0.98659 0.98746 0.99692 0.99906 1.00804 1.00941 1.01701 1.01914 1.02719 1.03435 1.03829 1.04967 1.05074 1.05424 1.06312 1.06451 1.06724 1.07699 1.08119 1.08898 1.09507 1.09962 1.10096 1.10572 1.11346 1.11548 1.11904 1.12382 1.13103 1.13728 1.14491 1.15054 1.15239 1.15248 1.15447 1.15733 1.15979 1.16140 1.16809 1.16888 1.17314 1.17378 1.17814 1.18454 1.18633 1.19000 1.19081 1.19500 1.19817 1.20217 1.20481 1.21130 1.21357 1.21827 1.22289 1.22865 1.22999 1.23314 1.23801 1.24181 1.24472 1.24882 1.25186 1.25442 1.26156 1.26833 1.27112 1.27666 1.27959 1.28152 1.28328 1.28899 1.29020 1.29083 1.29548 1.29610 1.30289 1.30345 1.30673 1.30916 1.31071 1.31911 1.31940 1.32233 1.32454 1.32744 1.33340 1.33373 1.34179 1.34387 1.34775 1.34868 1.35347 1.35721 1.35851 1.35921 1.36563 1.37022 1.37288 1.37542 1.37846 1.39069 1.39166 1.39211 1.39705 1.40023 1.40482 1.40638 1.41090 1.41414 1.41860 1.42108 1.42609 1.42974 1.43252 1.43701 1.44096 1.44250 1.44875 1.44966 1.45239 1.45586 1.46072 1.46750 1.46931 1.47459 1.47510 1.48005 1.48320 1.48547 1.49062 1.49441 1.49671 1.49876 1.50369 1.50862 1.51016 1.51459 1.51863 1.52173 1.52640 1.52866 1.53361 1.53622 1.54234 1.54329 1.54999 1.55320 1.56107 1.56613 1.57074 1.57688 1.58009 1.58445 1.58895 1.59605 1.60082 1.60490 1.60733 1.61932 1.62215 1.62846 1.63380 1.64056 1.64852 1.64894 1.65330 1.66443 1.66996 1.67306 1.68182 1.68749 1.69405 1.69522 1.70338 1.71333 1.72120 1.72344 1.73073 1.73594 1.74161 1.74486 1.75721 1.76815 1.77297 1.77890 1.78769 1.79275 1.79935 1.80539 1.81139 1.81520 1.82381 1.83414 1.83566 1.84275 1.85149 1.85683 1.86368 1.87381 1.88434 1.88708 1.89293 1.90654 1.91100 1.91331 1.92099 1.92456 1.93269 1.93379 1.94207 1.94471 1.94762 1.95387 1.96379 1.97427 1.98564 1.98820 1.99741 2.00381 2.01021 2.01612 2.01924 2.03129 2.03632 2.03788 2.05250 2.05332 2.06019 2.06522 2.07599 2.08083 2.08410 2.09881 2.10553 2.11199 2.12466 2.13316 2.14404 2.14918 2.15227 2.15554 2.16483 2.17532 2.18488 2.19754 2.19962 2.20791 2.21287 2.21647 2.22420 2.23279 2.23676 2.24536 2.25831 2.26634 2.27098 2.27858 2.28583 2.29918 2.30392 2.31087 2.31953 2.32699 2.33283 2.34356 2.35155 2.35976 2.36387 2.37378 2.38213 2.38545 2.39216 2.39609 2.40317 2.41690 2.42203 2.43976 2.44142 2.45270 2.45708 2.46037 2.47991 2.48319 2.49336 2.50324 2.50866 2.52947 2.54256 2.55719 2.56696 2.58272 2.58856 2.59267 2.60698 2.62094 2.63243 2.64501 2.65251 2.65576 2.65990 2.66777 2.67728 2.68983 2.71316 2.72817 2.73389 2.74585 2.74754 2.75666 2.75974 2.77004 2.77466 2.77955 2.79206 2.79575 2.79744 2.80372 2.80708 2.81504 2.82190 2.83091 2.84355 2.84899 2.85429 2.86495 2.87118 2.87402 2.87848 2.88776 2.89200 2.89717 2.90135 2.91332 2.92342 2.92712 2.92813 2.94003 2.95307 2.95954 2.96356 2.96732 2.96806 2.98848 2.99566 3.00486 3.01091 3.01964 3.02515 3.03232 3.03660 3.04439 3.05235 3.05983 3.06178 3.07847 3.08130 3.09411 3.09920 3.11301 3.12746 3.13239 3.13985 3.15368 3.16397 3.16836 3.17228 3.17868 3.18247 3.19262 3.19748 3.20717 3.21718 3.22467 3.23089 3.23578 3.24531 3.25377 3.25994 3.26909 3.27756 3.28764 3.29448 3.30630 3.30970 3.31239 3.32407 3.33324 3.33575 3.34951 3.35763 3.36272 3.36477 3.37016 3.38160 3.38845 3.39639 3.39740 3.40747 3.41870 3.42081 3.42678 3.43620 3.44054 3.44768 3.45261 3.46712 3.47332 3.48443 3.48920 3.49881 3.50868 3.51575 3.51739 3.53645 3.54353 3.54583 3.55281 3.57198 3.57287 3.57578 3.58042 3.60392 3.61200 3.61903 3.62908 3.63065 3.64542 3.65735 3.66085 3.66814 3.67209 3.68499 3.68594 3.69116 3.70899 3.72337 3.73115 3.73528 3.74135 3.74919 3.75717 3.77227 3.77882 3.79254 3.80168 3.80702 3.82026 3.82839 3.85086 3.86413 3.87378 3.89037 3.91491 3.92290 3.95062 3.96021 3.96884 3.97549 3.99479 4.00246 4.02664 4.03567 4.04856 4.06999 4.08503 4.08924 4.10627 4.10963 4.12926 4.14270 4.15405 4.15943 4.16501 4.17585 4.19351 4.20592 4.21194 4.21788 4.23375 4.24399 4.25821 4.26041 4.27509 4.27820 4.28457 4.29724 4.30898 4.31599 4.33579 4.33848 4.34540 4.36545 4.38194 4.38582 4.39569 4.41915 4.42708 4.44292 4.44673 4.45104 4.45562 4.48338 4.50893 4.52021 4.53440 4.54080 4.56112 4.56972 4.57583 4.60378 4.61028 4.62234 4.63704 4.64569 4.65320 4.66057 4.66452 4.66796 4.66984 4.67355 4.68216 4.68521 4.69129 4.69767 4.70029 4.71563 4.71573 4.71807 4.72555 4.72747 4.74029 4.74830 4.75429 4.75640 4.75901 4.76591 4.76966 4.77360 4.77636 4.78432 4.78647 4.79248 4.80375 4.80662 4.80973 4.82111 4.82320 4.85512 4.86100 4.87886 4.88458 4.89460 4.89994 4.90485 4.92136 4.92969 4.93139 4.94637 4.94813 4.95818 4.96636 4.98864 5.00073 5.02256 5.03475 5.04700 5.07040 5.08520 5.11188 5.12778 5.13447 5.13648 5.14849 5.17099 5.17173 5.17515 5.18723 5.19112 5.20348 5.21169 5.21766 5.24012 5.25555 5.26024 5.26499 5.26692 5.28153 5.29184 5.29493 5.29905 5.30761 5.32166 5.33897 5.35041 5.36106 5.38073 5.38397 5.46750 5.48202 5.52763 5.56132 5.59013 5.59335 5.62052 5.63139 5.63513 5.64639 5.65094 5.65586 5.70794 5.75008 5.79121 5.81116 5.83887 5.86534 5.87589 5.89331 5.91045 5.92827 5.95052 6.01672 6.07749 6.10326 6.11994 6.26232 6.26913 6.28948 6.29555 6.38463 6.38780 6.42803 6.43807 6.45246 6.45632 6.46359 6.47210 6.47877 6.48938 6.49483 6.50418 6.50840 6.51896 6.52722 6.54037 6.54644 6.56172 6.56988 6.57534 6.58004 6.58783 6.59282 6.60042 6.60481 6.60525 6.61936 6.62031 6.62127 6.62394 6.62662 6.63175 6.63484 6.63905 6.64544 6.65462 6.65962 6.66320 6.66685 6.69285 6.69635 6.70386 6.71694 6.72503 6.73370 6.73768 6.74032 6.74322 6.74569 6.74746 6.75028 6.75751 6.76737 6.77551 6.77829 6.79504 6.79704 6.79819 6.81457 6.82620 6.83165 6.84295 6.85102 6.86009 6.86904 6.86998 6.89063 6.90261 6.90411 6.91179 6.91636 6.91812 6.92411 6.93560 6.93880 6.94320 6.96254 6.98078 6.99072 7.06685 7.07161 7.09191 7.10902 7.11202 7.11672 7.13658 7.14607 7.15069 7.17891 7.18549 7.22043 7.22729 7.24991 7.26549 7.27280 7.27797 7.27880 7.28400 7.29555 7.30516 7.31204 7.31336 7.32205 7.32371 7.33391 7.34191 7.34913 7.35897 7.36829 7.37628 7.40178 7.40947 7.44506 7.44943 7.46467 7.46723 7.49983 7.51072 7.51717 7.52369 7.52430 7.53874 7.55873 7.57733 7.58359 7.58614 7.59757 7.60454 7.60912 7.61611 7.64034 7.65308 7.67059 7.67500 7.67922 7.70906 7.72024 7.72491 7.72714 7.72860 7.74536 7.74973 7.82665 7.82720 7.87449 7.89149 7.90755 7.91834 7.94403 7.95427 7.96285 7.96408 8.02705 8.05168 8.06915 8.07516 8.08529 8.10702 8.13313 8.13806 8.16677 8.20631 8.24869 8.28702 8.30896 8.32113 8.33575 8.35143 8.40272 8.43220 8.47866 8.48520 8.51570 8.55166 8.78162 8.85521 8.88166 8.93924 8.99037 9.00961 9.09744 9.12226 9.19299 9.34679 9.35720 10.06094 10.20231 10.32440 10.34523 10.55835 10.64667 10.77049 10.82927 11.09986 11.26470 11.39285 11.49227 14.38474 14.40174 14.46195 14.46524 14.47980 14.49126 14.64693 14.66154 14.68501 14.83891 14.86414 14.98756 15.07084 15.09042 15.10938 19.26649 19.28343 19.29652 19.30512 19.31141 19.32109 19.32416 19.32544 19.33321 19.33741 19.34178 19.34260 19.34649 19.35136 19.35811 19.36028 19.36752 19.36862 19.37493 19.37903 19.38011 19.38520 19.38746 19.38806 19.40584 19.41324 19.43455 19.44095 19.45445 19.45577 19.46249 19.48474 19.49027 19.49162 19.49332 19.52635 19.61622 19.68889 19.72140 19.73211 19.74074 19.74787 19.83996 19.85280 19.85917 23.99447 24.08658 24.31779 24.41383 24.46276 24.87351 24.93164 24.96940 24.99615 25.09655 25.17175 25.31868 25.36076 25.36922 25.42744 25.73834 25.78940 26.08761 26.30148 27.06167 27.36538 28.42036 28.47562 36.10950 36.16581 50.27911 50.42460 50.45758 66.96302 67.00696 67.01462 67.02232 67.02700 67.02774 67.04018 67.04620 67.06844 216.07356 216.23096 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 Cl F F F F F F F F F O O O N N C C C C C C C C C C C C C C C C C H H H H H H H -0.260304 -0.348712 -0.516608 -0.454565 -0.480585 -0.471172 -0.466031 -0.490557 -0.587337 -0.568620 -0.580860 -0.591511 -0.843565 -0.824182 -1.044904 -0.830329 0.325887 1.039653 -0.002144 0.774262 1.468428 0.788240 0.741004 -0.034692 -0.418319 1.460196 1.555850 0.840153 -0.089800 -0.313758 -0.200869 -0.156104 -0.040387 0.218498 0.198568 0.403534 0.287971 0.174888 0.173612 0.165171 -0.00000 9.4627 -1.1153 1.4678 9.6406 -108.4229 -213.2708 -198.4908 -13.5939 -10.6435 5.1333 64.9719 -39.8759 -25.0960 -13.5939 -10.6435 5.1333 764.9755 15.1222 0.8727 -53.8211 -45.3535 89.9293 -58.7211 8.2191 -6.7059 4.2579 -19847.1849 -2783.0743 -686.6747 -480.4953 -654.2309 42.3874 34.5770 8.9973 25.4741 -5318.9139 -4973.0383 -584.0673 183.3542 -0.6628 -5.4136 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ15 ALCAMI 2024-09-03T00:00:00.000 0 Single Point Noviflumuron CONF2 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2806.9938993 RMSD=2.622e-09 Dipole=-3.7245721,0.1703986,0.6962371 Quadrupole=48.6434454,-26.3750932,-22.2683522,-11.1255734,4.0899887,-6.339257 PG=C01 [X(C17H7Cl2F9N2O3)] 0 2.1033701505 -2.37445916 -1.5544347629 0 2.574694786 2.4401862123 0.9721225322 0 5.9987163514 -1.3873145424 -0.9618654104 0 4.2623957584 -0.0217955208 1.8134528055 0 4.0315717345 -1.9342834605 0.8192441152 0 6.2514473831 1.6335478014 0.8668095708 0 5.8329569381 1.3331930956 -1.2477111549 0 7.7310419011 0.6924383088 -0.4231311605 0 -0.7352755807 -1.9300396755 -1.0477718394 0 -6.3078046906 2.2350931134 -0.3294097857 0 -6.4767802962 -2.4541882985 0.2449289167 0 3.5995759327 -0.0526275476 -0.3506312733 0 -2.402856218 1.8404368214 1.5967164747 0 -4.2457304281 -1.0509830799 -0.7405620246 0 -1.9766258909 0.1064151563 0.1426956933 0 -4.1629221095 0.7077973476 0.7219574339 0 5.8606658222 -0.6056484432 0.1688049901 0 4.3877284641 -0.6357904594 0.6045923731 0 2.2212512 -0.0166144769 -0.1601568652 0 -0.5810263656 0.1324543334 0.0845378729 0 6.4119693909 0.7893863646 -0.1652354228 0 1.4186775044 -1.0352781782 -0.6859752471 0 1.6078292738 1.0867282845 0.4311910266 0 0.0425706644 -0.9496113292 -0.5457576703 0 0.2269351749 1.1652413659 0.5641569004 0 -2.779236327 0.9380345061 0.8596859814 0 -6.3144736815 -0.1120356886 -0.0433961654 0 -4.8242463403 -0.2033654283 -0.0662898676 0 -7.0172544396 1.0865461936 -0.1955560661 0 -7.0980135497 -1.2654703545 0.0718944369 0 -8.3963943321 1.1590049273 -0.2404950496 0 -8.4795660694 -1.2454775241 0.0496818639 0 -9.1252316376 -0.0212173575 -0.1129732984 0 6.4606752065 -1.0237527184 0.9785553721 0 -0.2188265052 2.0312256333 1.024818264 0 -2.4601458627 -0.6195484135 -0.3880099201 0 -4.7158883113 1.3551565883 1.2723829739 0 -8.8765906294 2.1192620721 -0.3752994765 0 -9.0275352081 -2.1721186951 0.1597499944 0 -10.2070882771 0.0132157188 -0.1400299742