Gaussian 16 GINC-CIBELES2-248 LAMSABHI Optimization acidity/ CONF21 water EM64L-G16RevC.01 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 30 30 61 61 388 (5D, 7F) 6-311+G(d,p) 84 84 C1[X(BF3H17O9)] C1[X(BF3H17O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 211.8008096 -1 1 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0919,-1.8215,-.2704;-1.3454,-1.8581,1.1224;-.8473,-3.1328,-.7143;-2.263,-1.3623,-.9131;.0334,-.946,-.4926;.4354,-.9676,-1.3899;1.7376,.2451,-2.5669;-1.8034,-.1656,2.1966;1.0442,1.0961,2.0394;-.2003,1.9069,-.4913;.0838,2.0562,.4375;1.9271,-.4135,1.3446;2.0814,-1.1796,1.9061;-.1853,.9328,-.5587;1.2552,-.6913,.6787;-2.0439,.7252,2.4779;-2.4358,1.1174,1.6719;1.3491,-.614,-2.8528;.6788,-.3675,-3.4977;.4845,1.8782,2.1917;-.3954,1.4993,2.3933;2.2642,1.7968,-1.9359;1.4263,1.9991,-1.4835;2.8794,1.5967,-1.2002;-2.9389,1.725,.0217;-3.1129,.8663,-.3783;-2.0146,1.9121,-.2363;3.8438,1.2289,.2773;3.23,.5777,.6742;3.6868,2.0331,.783; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5229256/Gau-5711.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5229256/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/acidity/wat #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 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=41/1,2,3 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=41/1,2,3 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 acidity/ CONF21 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 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 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 (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 1 1 1 1 5 5 5 6 7 7 8 9 9 10 10 10 10 11 12 12 12 16 16 17 18 20 22 22 24 25 25 28 28 2 3 4 5 6 14 15 18 18 22 16 12 20 11 14 23 27 20 13 15 29 17 21 25 19 21 23 24 28 26 27 29 30 1.4161 1.4058 1.4126 1.443 0.9835 1.8926 1.7116 1.7606 0.9852 1.756 0.9646 1.8819 0.9737 0.9827 0.9766 1.9075 1.8322 1.8082 0.9622 0.9859 1.769 0.9783 1.8232 1.8291 0.9622 0.979 0.9735 0.9797 1.8023 0.9631 0.9777 0.979 0.9628 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 6 6 14 5 11 11 11 14 14 23 9 9 9 13 13 15 8 8 17 6 6 7 9 9 11 7 7 23 10 17 17 26 24 24 29 1 1 1 1 1 1 5 5 5 5 5 5 6 10 10 10 10 10 10 12 12 12 12 12 12 16 16 16 18 18 18 20 20 20 22 22 22 23 25 25 25 28 28 28 3 4 5 4 5 5 6 14 15 14 15 15 18 14 23 27 23 27 27 13 15 29 15 29 29 17 21 21 7 19 19 11 21 21 23 24 24 22 26 27 27 29 30 30 108.5174 107.9121 107.8607 107.6872 112.431 112.2847 116.4826 121.1675 122.7934 92.1243 109.6283 87.6312 164.9715 102.2579 103.756 98.8741 89.9535 91.5838 156.4447 119.8962 98.9524 92.0604 106.2065 123.307 113.8198 103.2841 98.8142 98.8455 97.9708 104.2879 104.2285 93.1368 103.7656 92.2168 95.3064 106.1202 103.5302 164.9396 97.3619 92.3831 103.4005 97.6211 99.961 103.9123 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 18 12 10 5 5 16 16 22 10 12 18 12 10 5 5 16 16 22 10 12 7 9 11 14 15 17 21 24 27 29 7 9 11 14 15 17 21 24 27 29 22 20 20 10 12 25 20 28 25 28 22 20 20 10 12 25 20 28 25 28 2 4 2 7 8 1 5 1 1 7 2 4 2 7 8 1 5 1 1 7 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 173.965 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 168.7248 165.1119 180.4084 177.3172 172.043 171.6972 175.2807 168.509 176.573 183.2006 187.8666 178.5017 188.6618 187.7095 184.9343 175.5647 184.7234 172.8271 171.8629 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 2 2 2 3 3 3 4 4 4 1 14 15 1 1 1 6 6 6 15 15 15 1 1 1 6 6 6 14 14 14 5 5 14 14 23 23 27 27 11 11 14 14 23 23 13 13 15 15 29 29 9 9 13 13 15 15 8 8 17 17 8 8 21 21 6 6 19 19 11 14 27 7 24 7 7 23 23 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 18 18 18 18 10 10 10 22 22 22 22 22 22 5 5 5 5 5 5 5 5 5 6 6 6 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 18 18 20 20 20 20 20 20 25 25 25 25 25 25 20 20 20 20 20 20 28 28 28 28 28 28 20 20 20 20 25 25 25 25 22 22 22 22 23 23 23 23 23 28 28 28 28 6 14 15 6 14 15 6 14 15 18 18 18 11 23 27 11 23 27 11 23 27 9 13 29 9 13 29 9 13 29 7 19 9 21 9 21 9 21 17 26 17 26 17 26 11 21 11 21 11 21 24 30 24 30 24 30 9 11 9 11 26 27 26 27 23 24 23 24 22 22 22 10 10 29 30 29 30 167.9571 -81.5718 27.8329 48.3529 158.824 -91.7713 -73.2745 37.1966 146.6013 164.6458 37.9839 -50.2579 97.0726 -159.2169 -2.5383 -138.3979 -34.6873 121.9913 -28.961 74.7495 -128.5719 -91.2887 33.1258 174.6347 123.6015 -111.984 29.5249 33.2287 157.6433 -60.8479 -2.2778 -109.2417 34.7219 -69.0473 -56.159 -159.9282 126.6531 22.8838 -28.2047 -124.9191 73.8887 -22.8258 158.1161 61.4016 -151.9884 -60.8934 -39.0277 52.0673 75.0768 166.1718 -83.5884 17.2949 148.6708 -110.4459 15.8946 116.7779 -9.9811 82.5014 -114.3092 -21.8267 21.3423 -82.1174 121.1833 17.7236 -37.0725 67.944 68.6854 173.7019 88.2745 -14.3396 -108.1985 39.0949 -68.9137 -46.4676 -151.5876 51.8451 -53.275 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 401 A 388 A 604 401 1060.0472023739 30 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=141 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= 388 RedAO= T EigKep= 1.26D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 Berny optimization. local minimum Step number 29 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00065 0.00098 0.00241 0.00343 0.00409 0.00447 0.00461 0.00539 0.00640 0.00708 0.00814 0.01016 0.01116 0.01294 0.01476 0.01855 0.02092 0.02402 0.02729 0.03037 0.03319 0.03451 0.03754 0.04030 0.04208 0.04309 0.04635 0.04778 0.04894 0.05020 0.05138 0.05373 0.05415 0.05642 0.05813 0.05972 0.06034 0.06076 0.06135 0.06315 0.06357 0.06452 0.06651 0.06847 0.06937 0.07061 0.07329 0.07611 0.07861 0.08226 0.08484 0.09049 0.09229 0.09563 0.09895 0.10235 0.10967 0.12484 0.14586 0.23991 0.24950 0.26456 0.31189 0.34575 0.34755 0.40927 0.44297 0.44379 0.46976 0.47408 0.47960 0.49192 0.49288 0.49942 0.50362 0.51342 0.51419 0.52795 0.54658 0.54927 0.54996 0.55207 0.55790 0.66268 -6.02023715e-08 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 2.70381 2.67832 2.72016 2.71039 1.85716 3.39499 3.27851 3.38019 1.86404 3.37322 1.83639 3.50819 1.84809 1.85112 1.85964 3.51950 3.54391 3.57379 1.82379 1.86672 3.36403 1.85059 3.48713 3.55741 1.82380 1.85338 1.85026 1.85472 3.43507 1.83613 1.85014 1.85828 1.82374 1.89661 1.87143 1.89647 1.87199 1.96675 1.95746 1.99450 2.09696 2.11963 1.70392 1.96903 1.48412 2.89291 1.79371 1.91019 1.75126 1.56661 1.54468 2.61428 2.08412 1.73456 1.84347 1.85153 2.03808 1.87929 1.79519 1.73217 1.74560 1.66187 1.91217 1.83574 1.56652 1.81386 1.58761 1.70693 1.76852 1.81470 2.92924 1.61517 1.59692 1.79291 1.72107 1.90318 1.83370 2.99346 2.95656 2.81628 3.09650 3.12588 2.89900 3.00499 3.02907 2.84239 3.04104 3.09802 3.27018 3.09694 3.22446 3.30700 3.21588 3.08882 3.15275 3.05517 3.09870 2.86031 -1.40723 0.40366 0.75742 2.77306 -1.69923 -1.35716 0.65849 2.46938 2.91355 0.67877 -0.85359 1.62895 -2.74659 -0.13250 -2.48128 -0.57364 2.04046 -0.52167 1.38597 -2.28312 -1.49796 0.67717 2.90412 2.26851 -1.83955 0.38741 0.61222 2.78735 -1.26888 -0.18058 -2.06814 0.66207 -1.15670 -0.90977 -2.72855 2.20820 0.38942 -0.45827 -2.06843 1.31860 -0.29155 2.64943 1.03927 -2.72412 -1.16600 -0.74984 0.80828 1.16974 2.72786 -1.24976 0.69626 2.64853 -1.68863 0.57518 2.52121 -0.13066 1.42209 -1.94975 -0.39700 0.24720 -1.54611 1.99107 0.19776 -0.52985 1.30721 1.40055 -3.04557 1.75967 -0.04626 -1.55794 0.52379 -1.28773 -1.16803 -3.06485 0.57402 -1.32280 0.00006 0.00000 -0.00002 -0.00003 0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -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 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00006 0.00009 -0.00005 -0.00001 0.00001 -0.00015 -0.00003 -0.00013 0.00001 -0.00013 0.00000 -0.00006 -0.00000 -0.00000 0.00003 0.00019 0.00028 0.00004 -0.00000 -0.00000 0.00005 0.00001 -0.00005 -0.00006 -0.00000 0.00001 -0.00001 -0.00001 0.00013 0.00001 -0.00002 -0.00001 -0.00000 -0.00001 0.00003 0.00001 -0.00003 -0.00003 0.00003 0.00001 0.00008 0.00004 -0.00009 0.00004 -0.00014 0.00007 0.00000 0.00007 -0.00011 0.00005 -0.00009 0.00005 -0.00008 -0.00001 0.00007 -0.00001 0.00003 -0.00000 -0.00002 0.00009 0.00002 0.00012 -0.00023 -0.00000 -0.00017 -0.00002 -0.00005 -0.00007 0.00004 -0.00003 0.00002 -0.00013 -0.00012 -0.00002 0.00027 -0.00039 0.00002 -0.00004 -0.00004 0.00007 -0.00001 0.00002 0.00006 0.00008 -0.00021 0.00007 -0.00025 0.00001 -0.00018 -0.00006 -0.00003 -0.00016 -0.00003 -0.00003 0.00027 0.00008 0.00000 0.00010 0.00006 -0.00005 0.00012 0.00008 -0.00003 0.00017 0.00012 0.00002 -0.00051 -0.00056 -0.00037 -0.00014 -0.00006 -0.00000 -0.00015 -0.00008 -0.00002 -0.00012 -0.00004 0.00002 -0.00005 -0.00016 -0.00016 -0.00015 -0.00025 -0.00025 -0.00001 -0.00012 -0.00012 0.00066 0.00066 0.00015 0.00016 0.00009 0.00009 0.00007 0.00007 -0.00003 0.00011 -0.00003 0.00011 -0.00005 0.00009 0.00014 0.00009 0.00006 0.00001 0.00008 0.00003 -0.00001 -0.00036 -0.00006 -0.00040 -0.00002 -0.00037 0.00015 -0.00003 0.00014 -0.00004 -0.00007 -0.00006 0.00002 0.00004 0.00000 -0.00004 -0.00022 -0.00026 0.00130 0.00127 0.00136 -0.00117 -0.00119 -0.00006 -0.00006 -0.00017 -0.00016 0.00017 0.00003 -0.00009 -0.00009 0.00001 -0.00013 0.00010 -0.00004 -0.00001 0.00018 -0.00000 -0.00003 0.00001 -0.00001 -0.00001 -0.00002 -0.00000 -0.00003 -0.00000 -0.00001 0.00001 0.00001 -0.00008 -0.00011 -0.00000 -0.00000 -0.00000 0.00001 -0.00011 -0.00000 -0.00000 -0.00000 -0.00000 -0.00009 -0.00004 -0.00000 0.00004 0.00003 0.00005 0.00003 0.00007 -0.00014 0.00015 -0.00009 0.00007 -0.00003 -0.00002 -0.00015 0.00010 0.00003 0.00006 0.00004 0.00004 -0.00010 -0.00017 0.00001 0.00005 0.00017 -0.00000 -0.00006 -0.00001 -0.00005 0.00006 0.00000 0.00013 0.00002 0.00008 0.00002 -0.00009 -0.00003 0.00002 -0.00008 -0.00000 0.00002 0.00000 0.00009 0.00000 0.00005 0.00009 -0.00018 -0.00007 0.00008 0.00012 -0.00015 0.00005 -0.00011 -0.00001 0.00008 0.00012 0.00001 -0.00014 0.00016 -0.00008 0.00004 0.00004 -0.00005 0.00005 -0.00025 0.00004 0.00009 -0.00014 0.00014 0.00019 -0.00026 0.00003 0.00008 0.00008 -0.00012 -0.00025 0.00005 -0.00010 -0.00006 0.00022 0.00007 0.00011 0.00013 -0.00002 0.00002 -0.00010 -0.00008 0.00010 0.00017 0.00020 0.00038 -0.00001 0.00002 0.00019 0.00005 0.00005 -0.00014 -0.00015 -0.00012 -0.00013 -0.00009 -0.00010 -0.00008 0.00001 -0.00010 -0.00002 -0.00003 0.00006 -0.00010 -0.00002 -0.00011 -0.00003 0.00000 0.00009 -0.00010 0.00001 -0.00004 0.00007 -0.00020 -0.00009 0.00000 0.00015 0.00003 0.00017 0.00003 0.00000 -0.00003 -0.00005 0.00012 0.00009 0.00018 0.00015 0.00012 0.00014 -0.00003 -0.00017 -0.00008 0.00011 0.00008 0.00012 0.00009 0.00011 0.00012 -0.00013 -0.00010 0.00002 -0.00028 0.00007 -0.00017 -0.00001 0.00004 0.00000 -0.00009 0.00001 -0.00001 0.00002 0.00017 0.00028 0.00002 -0.00000 -0.00001 0.00007 0.00002 -0.00012 -0.00017 -0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00002 -0.00000 -0.00010 -0.00000 0.00001 0.00001 -0.00000 0.00008 0.00004 0.00016 -0.00011 0.00006 -0.00005 -0.00007 0.00004 -0.00002 -0.00008 -0.00002 0.00008 -0.00003 0.00010 -0.00004 -0.00010 -0.00010 -0.00000 0.00008 0.00017 -0.00002 0.00002 0.00001 0.00008 -0.00017 -0.00000 -0.00004 0.00000 0.00003 -0.00005 -0.00005 -0.00005 0.00004 -0.00022 -0.00012 0.00000 0.00027 -0.00030 0.00002 0.00001 0.00006 -0.00010 -0.00008 0.00011 0.00018 -0.00006 -0.00015 -0.00003 -0.00026 0.00009 -0.00006 -0.00004 -0.00017 -0.00001 -0.00010 0.00001 0.00030 0.00004 0.00005 -0.00014 0.00010 0.00004 -0.00002 0.00022 0.00016 -0.00009 0.00015 0.00009 -0.00043 -0.00068 -0.00062 -0.00009 -0.00016 -0.00006 0.00006 -0.00001 0.00009 0.00001 -0.00007 0.00003 -0.00016 -0.00024 -0.00006 0.00003 -0.00005 0.00013 -0.00002 -0.00010 0.00008 0.00071 0.00072 0.00001 0.00001 -0.00003 -0.00004 -0.00003 -0.00003 -0.00011 0.00011 -0.00013 0.00009 -0.00008 0.00015 0.00004 0.00007 -0.00005 -0.00002 0.00008 0.00012 -0.00011 -0.00035 -0.00009 -0.00033 -0.00022 -0.00046 0.00015 0.00012 0.00017 0.00014 -0.00005 -0.00006 -0.00001 -0.00001 0.00012 0.00005 -0.00004 -0.00011 0.00141 0.00141 0.00133 -0.00135 -0.00127 0.00005 0.00003 -0.00005 -0.00007 2.70393 2.67844 2.72002 2.71029 1.85717 3.39471 3.27858 3.38003 1.86404 3.37326 1.83639 3.50810 1.84809 1.85111 1.85966 3.51967 3.54418 3.57380 1.82379 1.86671 3.36410 1.85061 3.48700 3.55724 1.82379 1.85339 1.85025 1.85472 3.43508 1.83613 1.85012 1.85826 1.82373 1.89651 1.87143 1.89648 1.87200 1.96675 1.95754 1.99454 2.09712 2.11953 1.70398 1.96898 1.48405 2.89295 1.79369 1.91011 1.75124 1.56669 1.54466 2.61437 2.08407 1.73446 1.84337 1.85153 2.03816 1.87946 1.79517 1.73220 1.74562 1.66195 1.91200 1.83574 1.56648 1.81386 1.58764 1.70688 1.76847 1.81465 2.92928 1.61495 1.59680 1.79291 1.72134 1.90288 1.83373 2.99347 2.95662 2.81618 3.09642 3.12598 2.89919 3.00492 3.02891 2.84235 3.04078 3.09811 3.27012 3.09690 3.22429 3.30699 3.21577 3.08883 3.15305 3.05521 3.09875 2.86016 -1.40714 0.40370 0.75739 2.77328 -1.69907 -1.35725 0.65864 2.46948 2.91312 0.67809 -0.85422 1.62886 -2.74676 -0.13256 -2.48122 -0.57365 2.04055 -0.52166 1.38590 -2.28309 -1.49812 0.67693 2.90406 2.26854 -1.83960 0.38753 0.61219 2.78725 -1.26881 -0.17987 -2.06742 0.66208 -1.15670 -0.90980 -2.72859 2.20817 0.38939 -0.45838 -2.06832 1.31847 -0.29147 2.64935 1.03941 -2.72407 -1.16592 -0.74989 0.80826 1.16982 2.72798 -1.24987 0.69592 2.64843 -1.68896 0.57496 2.52075 -0.13051 1.42221 -1.94958 -0.39687 0.24715 -1.54617 1.99106 0.19774 -0.52973 1.30727 1.40052 -3.04568 1.76108 -0.04485 -1.55661 0.52245 -1.28900 -1.16798 -3.06483 0.57397 -1.32288 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000055 0.000006 0.000644 0.000136 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.010235e-08 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 1 1 1 1 5 5 5 6 7 7 8 9 9 10 10 10 10 11 12 12 12 16 16 17 18 20 22 22 24 25 25 28 28 2 3 4 5 6 14 15 18 18 22 16 12 20 11 14 23 27 20 13 15 29 17 21 25 19 21 23 24 28 26 27 29 30 1.4308 1.4173 1.4394 1.4343 0.9828 1.7965 1.7349 1.7887 0.9864 1.785 0.9718 1.8565 0.978 0.9796 0.9841 1.8624 1.8754 1.8912 0.9651 0.9878 1.7802 0.9793 1.8453 1.8825 0.9651 0.9808 0.9791 0.9815 1.8178 0.9716 0.9791 0.9834 0.9651 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 1 6 6 14 5 11 11 11 14 14 23 9 9 9 13 13 15 8 8 17 6 6 7 9 9 11 7 7 23 10 17 17 26 24 24 29 1 1 1 1 1 1 5 5 5 5 5 5 6 10 10 10 10 10 10 12 12 12 12 12 12 16 16 16 18 18 18 20 20 20 22 22 22 23 25 25 25 28 28 28 3 4 5 4 5 5 6 14 15 14 15 15 18 14 23 27 23 27 27 13 15 29 15 29 29 17 21 21 7 19 19 11 21 21 23 24 24 22 26 27 27 29 30 30 108.6678 107.2251 108.6596 107.2571 112.6864 112.1542 114.2764 120.1469 121.4461 97.6273 112.8173 85.0336 165.7517 102.772 109.4459 100.3398 89.76 88.5039 149.787 119.411 99.383 105.6228 106.0851 116.7732 107.6756 102.8567 99.2462 100.0156 95.2181 109.5593 105.18 89.755 103.9264 90.9633 97.7999 101.3287 103.9749 167.8333 92.5423 91.497 102.7262 98.6098 109.0442 105.0635 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 18 12 10 5 5 16 16 22 10 12 18 12 10 5 5 16 16 22 10 7 9 11 14 15 17 21 24 27 29 7 9 11 14 15 17 21 24 27 22 20 20 10 12 25 20 28 25 28 22 20 20 10 12 25 20 28 25 2 4 2 7 8 1 5 1 1 7 2 4 2 7 8 1 5 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 171.5126 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 169.3983 161.361 177.4166 179.0995 166.1007 172.1731 173.5527 162.8568 174.2386 177.5032 187.3673 177.4418 184.748 189.4769 184.2561 176.9763 180.639 175.0484 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 2 2 2 3 3 3 4 4 4 1 14 15 1 1 1 6 6 6 15 15 15 1 1 1 6 6 6 14 14 14 5 5 14 14 23 23 27 27 11 11 14 14 23 23 13 13 15 15 29 29 9 9 13 13 15 15 8 8 17 17 8 8 21 21 6 6 19 19 11 14 27 7 24 7 7 23 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 18 18 18 18 10 10 10 22 22 22 22 22 5 5 5 5 5 5 5 5 5 6 6 6 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 18 18 20 20 20 20 20 20 25 25 25 25 25 25 20 20 20 20 20 20 28 28 28 28 28 28 20 20 20 20 25 25 25 25 22 22 22 22 23 23 23 23 23 28 28 28 6 14 15 6 14 15 6 14 15 18 18 18 11 23 27 11 23 27 11 23 27 9 13 29 9 13 29 9 13 29 7 19 9 21 9 21 9 21 17 26 17 26 17 26 11 21 11 21 11 21 24 30 24 30 24 30 9 11 9 11 26 27 26 27 23 24 23 24 22 22 22 10 10 29 30 29 163.8834 -80.6286 23.1281 43.3968 158.8847 -97.3586 -77.7595 37.7285 141.4852 166.9339 38.8909 -48.9072 93.3321 -157.3683 -7.5916 -142.1666 -32.867 116.9097 -29.8895 79.4101 -130.8132 -85.8269 38.7989 166.3939 129.976 -105.3982 22.1968 35.0775 159.7033 -72.7017 -10.3466 -118.4957 37.9339 -66.2743 -52.1261 -156.3343 126.5203 22.3121 -26.2571 -118.5122 75.5503 -16.7048 151.8009 59.5457 -156.0804 -66.8066 -42.9628 46.311 67.0211 156.2949 -71.6062 39.8929 151.7494 -96.7515 32.9554 144.4545 -7.4862 81.4796 -111.7124 -22.7466 14.1636 -88.5855 114.0797 11.3306 -30.3582 74.8977 80.2458 -174.4983 100.8215 -2.6504 -89.2635 30.011 -73.7816 -66.9231 -175.6032 32.8889 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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(BJ) -0.0333427046 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 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.092,-1.8215,-.2704;-1.3454,-1.8581,1.1224;-.8473,-3.1328,-.7143;-2.263,-1.3623,-.9131;.0334,-.946,-.4926;.4354,-.9675,-1.3899;1.7376,.2451,-2.567;-1.8034,-.1657,2.1966;1.0442,1.0961,2.0394;-.2003,1.9069,-.4913;.0838,2.0562,.4375;1.9271,-.4135,1.3446;2.0814,-1.1796,1.906;-.1853,.9328,-.5587;1.2552,-.6913,.6787;-2.0439,.7252,2.4779;-2.4358,1.1174,1.6719;1.3491,-.614,-2.8528;.6788,-.3675,-3.4976;.4845,1.8782,2.1917;-.3954,1.4993,2.3933;2.2642,1.7968,-1.9359;1.4263,1.9991,-1.4835;2.8794,1.5967,-1.2002;-2.9389,1.725,.0217;-3.1129,.8663,-.3783;-2.0146,1.9121,-.2363;3.8437,1.2289,.2773;3.2299,.5777,.6742;3.6868,2.0331,.783; 0.000000 1.416141 0.000000 1.405781 2.290457 0.000000 1.412553 2.287186 2.275552 0.000000 1.443043 2.311138 2.367847 2.371417 0.000000 2.077366 3.205672 2.605752 2.768443 0.983519 0.000000 4.189451 5.247854 4.639391 4.617727 2.937003 2.133448 0.000000 3.055168 2.056232 4.265087 3.363571 3.348826 4.303326 5.949719 0.000000 4.290814 3.908815 5.389259 5.069423 3.406327 4.048468 4.735401 3.118632 0.000000 3.839922 4.253339 5.085905 3.888485 2.862460 3.077989 3.290188 3.753733 2.934432 0.000000 4.113362 4.222943 5.396126 4.360884 3.143325 3.550480 3.878392 3.404765 2.100067 0.982693 0.000000 3.702064 3.584093 4.396636 4.853274 2.691596 3.163823 3.971110 3.834637 1.881867 3.644270 3.212469 0.000000 3.901172 3.580180 4.388424 5.182168 3.162620 3.690245 4.706971 4.025490 2.504486 4.525471 4.076411 0.962240 0.000000 2.914004 3.458527 4.122023 3.116062 1.892635 2.165035 2.864152 3.378894 2.879045 0.976557 1.525399 3.146012 3.959192 0.000000 2.772595 2.884712 3.510227 3.919398 1.711573 2.242262 3.412306 3.454765 2.256294 3.199658 2.996439 0.985902 1.558030 2.498755 0.000000 3.865872 2.999768 5.148340 3.988104 3.991476 4.896169 6.323059 0.964627 3.141032 3.689429 3.234476 4.283671 4.579634 3.566363 4.015868 0.000000 3.770350 3.216275 5.126476 3.586260 3.878099 4.686751 6.012191 1.523577 3.499421 3.209455 2.958618 4.635281 5.073067 3.174090 4.228590 0.978312 0.000000 3.753099 4.960917 3.967582 4.167625 2.722492 1.760641 0.985224 5.969584 5.191509 3.785758 4.422305 4.241764 4.848010 3.163778 3.533640 6.459286 6.147859 0.000000 3.957928 5.259715 4.209883 4.040234 3.127577 2.204946 1.537020 6.215040 5.738901 3.870852 4.659758 5.000747 5.641518 3.327829 4.228362 6.656915 6.215313 0.962170 0.000000 4.715426 4.295622 5.943761 5.262120 3.922383 4.574825 5.184811 3.067944 0.973690 2.769205 1.808183 2.837383 3.461465 2.984546 3.079817 2.793621 3.062262 5.692613 6.119609 0.000000 4.313758 3.713513 5.596199 4.754949 3.806827 4.592253 5.543224 2.189391 1.536303 2.919842 2.089251 3.186359 3.680827 3.013287 3.234648 1.823173 2.197633 5.918732 6.272358 0.979027 0.000000 5.208658 5.978399 5.956053 5.614390 3.818723 3.359223 1.755983 6.121640 4.216952 2.858767 3.233338 3.969980 4.863428 2.939904 3.747651 6.260181 5.963897 2.736829 3.104294 4.495658 5.089614 0.000000 4.733904 5.417629 5.665361 5.023398 3.405185 3.129116 2.085040 5.353484 3.656788 1.907480 2.344272 3.750890 4.692732 2.142223 3.455736 5.418244 5.064528 2.951123 3.196261 3.795829 4.312508 0.973511 0.000000 5.321689 5.931230 6.040865 5.939863 3.881444 3.547460 2.235724 6.047582 3.756861 3.175403 3.272421 3.379916 4.241866 3.200702 3.376868 6.207018 6.060561 3.155957 3.738787 4.161717 4.862864 0.979653 1.534176 0.000000 4.009289 4.073040 5.339871 3.295790 4.029096 4.541855 5.546282 3.097452 4.509135 2.792218 3.069103 5.477390 6.098472 2.923542 4.884735 2.798950 1.829135 5.667485 5.463705 4.056200 3.485023 5.559658 4.625529 5.946635 0.000000 3.364504 3.577457 4.608444 2.444363 3.632699 4.120237 5.357543 3.067478 4.814502 3.094969 3.507114 5.477906 6.031926 2.933893 4.756356 3.052979 2.173671 5.312550 5.062543 4.535440 3.932847 5.674933 4.807114 6.092311 0.963136 0.000000 3.846067 4.063050 5.200133 3.352812 3.525455 3.952930 4.721242 3.206338 3.898887 1.832192 2.208645 4.842003 5.561083 2.099881 4.278589 2.962571 2.109586 4.953936 4.804919 3.484582 3.115668 4.605457 3.660973 4.998010 0.977697 1.523152 0.000000 5.828069 6.096855 6.481786 6.739712 4.454396 4.384202 3.673371 6.125298 3.310619 4.171880 3.853217 2.740478 3.399940 4.125500 3.247920 6.305600 6.433517 4.406546 5.178377 3.920556 4.745624 2.777723 3.088298 1.802318 6.805601 6.996837 5.920395 0.000000 5.032625 5.202704 5.685007 6.037832 3.728377 3.802379 3.583690 5.310859 2.628705 3.858971 3.484274 1.768981 2.434055 3.648288 2.347338 5.575688 5.778179 4.171076 4.980559 3.395790 4.116772 3.038346 3.151032 2.162113 6.308498 6.436006 5.487728 0.978972 0.000000 6.229290 6.370234 7.034611 7.057295 4.883567 4.929224 4.268337 6.080738 3.072425 4.092598 3.619632 3.065560 3.762922 4.243117 3.653173 6.117516 6.254198 5.068673 5.756279 3.501840 4.420669 3.077691 3.201274 2.185333 6.676456 6.996112 5.793109 0.962809 1.529261 0.000000 BF3H17O9(1-) 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 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7094,-1.2585,-.4801;2.1802,-.2583,-1.3652;1.9608,-2.5169,-1.054;2.4618,-1.1726,.7123;.3027,-1.0259,-.2574;-.1956,-1.7464,.1896;-2.0571,-1.9858,1.2041;2.0654,1.7446,-.9145;-1.0323,1.9624,-1.2013;-.6699,.9788,1.5395;-.8335,1.6793,.8701;-1.3113,.2708,-1.9773;-1.0398,.1094,-2.8862;-.2908,.2595,.9985;-.7041,-.2601,-1.4104;1.9578,2.5994,-.4806;2.0137,2.3773,.4706;-1.4002,-2.703,1.0462;-1.0083,-2.8593,1.9109;-.8304,2.7123,-.614;.1474,2.76,-.6249;-3.0677,-.5767,1.4807;-2.3271,.0382,1.6259;-3.4147,-.3143,.6029;1.9413,1.7319,2.1805;2.3871,.8943,2.0152;.994,1.5045,2.098;-3.8829,.2875,-1.0302;-2.9984,.2348,-1.4465;-3.9925,1.2244,-.8373; 0.5069796 0.3805660 0.3147251 -24.63213 -24.62794 -24.62761 -19.12531 -19.12169 -19.12169 -19.12015 -19.11782 -19.11718 -19.11211 -19.11141 -19.09870 -6.83581 -1.18725 -1.14280 -1.13936 -1.02559 -1.01992 -1.01509 -1.01016 -1.00731 -1.00577 -0.99464 -0.99188 -0.97951 -0.56452 -0.53964 -0.53035 -0.52948 -0.52849 -0.52411 -0.52342 -0.52038 -0.51687 -0.51510 -0.48983 -0.48500 -0.43193 -0.42442 -0.41531 -0.41358 -0.40852 -0.40329 -0.40255 -0.40183 -0.39555 -0.39219 -0.38159 -0.37470 -0.37290 -0.35690 -0.34062 -0.32602 -0.32278 -0.32067 -0.31916 -0.31846 -0.31722 -0.31329 -0.31092 -0.30448 -0.00258 0.02431 0.02660 0.02948 0.05391 0.07349 0.07480 0.08269 0.09240 0.10826 0.11659 0.12455 0.12692 0.12859 0.13580 0.14374 0.14543 0.15458 0.16258 0.16773 0.17330 0.17620 0.18389 0.19108 0.19317 0.19952 0.20255 0.20978 0.21594 0.22207 0.22843 0.23163 0.23720 0.24212 0.24360 0.25099 0.25631 0.25727 0.26480 0.26671 0.26838 0.27316 0.27592 0.27745 0.28019 0.28443 0.28826 0.28980 0.29701 0.30223 0.30513 0.31385 0.32387 0.33125 0.34129 0.35213 0.37013 0.37460 0.38537 0.39096 0.41059 0.42325 0.43635 0.44994 0.45753 0.47054 0.47616 0.48787 0.50288 0.50724 0.51770 0.53025 0.53604 0.54150 0.54249 0.55483 0.56200 0.56579 0.57332 0.58247 0.59269 0.59505 0.61216 0.62595 0.63116 0.64400 0.65373 0.67043 0.67524 0.68524 0.69395 0.72290 0.75167 0.79352 0.92844 0.96114 0.96632 0.97404 0.97805 0.98107 0.99154 0.99934 1.01039 1.01574 1.02195 1.03445 1.04964 1.06554 1.06737 1.06989 1.07808 1.08235 1.08777 1.09896 1.11066 1.11575 1.12614 1.13680 1.14721 1.17539 1.19610 1.20428 1.24857 1.26075 1.26317 1.27564 1.29148 1.29344 1.30475 1.30906 1.32126 1.33208 1.34126 1.34963 1.35320 1.35765 1.36889 1.37493 1.38543 1.38718 1.39164 1.41028 1.41142 1.42183 1.42936 1.43861 1.44837 1.46468 1.46813 1.47688 1.48194 1.49018 1.50589 1.51294 1.51605 1.53930 1.54362 1.55195 1.56785 1.58327 1.59920 1.60364 1.62585 1.64178 1.64529 1.65998 1.68352 1.69326 1.70342 1.71958 1.73309 1.76506 1.77951 1.78970 1.80349 1.80998 1.82868 1.90759 1.99998 2.02970 2.04130 2.04255 2.08441 2.11265 2.15153 2.16660 2.19961 2.24890 2.28321 2.30188 2.32232 2.32890 2.34333 2.35222 2.37601 2.39397 2.41804 2.42150 2.46745 2.48634 2.50815 2.57395 2.63023 2.64400 2.67170 2.69368 2.70033 2.71776 2.72751 2.73634 2.74406 2.76614 2.78945 2.79914 2.81075 2.84050 2.85084 2.91804 3.08465 3.09191 3.09633 3.10383 3.11419 3.12141 3.12667 3.12973 3.13459 3.13911 3.14579 3.15046 3.17190 3.17394 3.18792 3.20053 3.21057 3.22335 3.23920 3.30597 3.32871 3.33613 3.33869 3.35825 3.37193 3.37637 3.41498 3.56884 3.67950 3.69313 3.72323 3.72893 3.75463 3.76187 3.77301 3.79705 3.81707 3.81988 3.82925 3.83813 3.85404 3.85567 3.90341 3.90798 3.91455 3.91961 3.92975 3.93576 3.94245 3.94939 3.96260 3.97335 3.97583 4.01674 4.12471 4.24437 4.27161 4.40960 4.66320 4.67366 5.02333 5.03625 5.04180 5.04455 5.05008 5.06130 5.07660 5.13149 5.21787 5.35107 5.38285 5.39137 5.42229 5.43369 5.44277 5.46355 5.50977 5.51322 5.64531 5.66306 5.68045 5.68087 5.70148 5.71318 5.75704 5.76192 5.77940 6.31714 6.32924 6.35909 6.39830 6.42903 6.45691 6.46147 6.58980 6.62377 14.59664 49.89551 49.90364 49.91124 49.91820 49.93533 49.94534 49.95401 49.98705 49.99998 66.84361 66.86338 66.87008 1-A. -3.8736 0.8370 -1.0000 4.0872 -128.4242 -122.9415 -89.5439 -6.3255 6.8081 -9.5309 -14.7876 -9.3050 24.0926 -6.3255 6.8081 -9.5309 44.1839 -35.5412 -48.3751 -34.9090 37.7451 -4.4871 -5.1838 -26.0637 19.4817 -15.1710 -2670.6975 -1891.2820 -843.7936 -164.9472 20.4322 -72.4136 -25.5144 11.6987 -90.1503 -755.7875 -649.0402 -419.2482 -18.6072 9.0896 -29.4723 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0702,-1.6759,-.2493;-1.3119,-1.7736,1.1575;-.863,-2.9794,-.7656;-2.2717,-1.1631,-.8537;.0541,-.8112,-.4628;.4494,-.8765,-1.3602;1.6835,.284,-2.6344;-1.8631,-.2588,2.1302;.9386,1.1616,2.1979;-.1882,1.9552,-.3901;.0345,2.145,.5448;1.8962,-.2411,1.4484;2.1037,-1.0145,1.9871;-.1594,.9722,-.4254;1.2386,-.5441,.7764;-2.1638,.61,2.4451;-2.5457,1.0138,1.6388;1.3766,-.6236,-2.8688;.7663,-.5013,-3.6064;.3384,1.9079,2.3962;-.5392,1.4832,2.5028;2.1653,1.8623,-1.9538;1.3593,2.03,-1.4236;2.8338,1.5897,-1.289;-2.9637,1.5084,-.1288;-2.9035,.5918,-.4454;-2.057,1.8473,-.2757;3.9285,.9585,.0178;3.251,.5155,.5761;4.2452,1.6997,.5485; 0.000000 1.430797 0.000000 1.417304 2.313893 0.000000 1.439444 2.310618 2.300261 0.000000 1.434278 2.327550 2.373597 2.384585 0.000000 2.045001 3.200888 2.549151 2.782685 0.982765 0.000000 4.136712 5.252116 4.541705 4.572655 2.927516 2.119780 0.000000 2.880773 1.882682 4.097292 3.144585 3.271715 4.232205 5.964371 0.000000 4.251489 3.842183 5.401523 5.002284 3.428344 4.129532 4.967490 3.141845 0.000000 3.739329 4.190687 4.994726 3.778929 2.777994 3.060453 3.366469 3.749488 2.932091 0.000000 4.055805 4.188461 5.364883 4.268255 3.123212 3.595847 4.035987 3.448502 2.125349 0.979571 0.000000 3.706741 3.567199 4.473641 4.849888 2.714931 3.222556 4.121884 3.820612 1.856455 3.542406 3.158422 0.000000 3.938558 3.595925 4.498857 5.218879 3.200631 3.736288 4.818787 4.040646 2.477408 4.441095 4.042785 0.965110 0.000000 2.805874 3.372460 4.028194 3.034026 1.796549 2.159191 2.957911 3.308930 2.850120 0.984078 1.534334 3.034573 3.858607 0.000000 2.768284 2.856935 3.567283 3.919567 1.734912 2.301768 3.537918 3.396261 2.240576 3.105330 2.955405 0.987827 1.560617 2.387016 0.000000 3.698789 2.839887 4.988458 3.746686 3.923596 4.849584 6.380363 0.971776 3.160706 3.708220 3.286324 4.266291 4.589152 3.519783 3.961430 0.000000 3.602299 3.086000 4.955669 3.320652 3.808701 4.640862 6.056289 1.525408 3.531904 3.249660 3.022206 4.619650 5.084496 3.155511 4.182304 0.979290 0.000000 3.735675 4.976086 3.871529 4.202585 2.751906 1.788722 0.986410 5.968073 5.389837 3.904222 4.595484 4.365145 4.925574 3.297841 3.648649 6.503326 6.195436 0.000000 4.002774 5.350946 4.106769 4.152724 3.238168 2.299314 1.550164 6.315132 6.040308 4.158209 4.977029 5.186090 5.774030 3.625874 4.408380 6.814789 6.385705 0.965111 0.000000 4.671863 4.220323 5.943621 5.177472 3.955790 4.677143 5.454650 3.100270 0.977965 2.836058 1.891167 2.818361 3.438606 3.014145 3.073504 2.819223 3.113046 5.933533 6.482239 0.000000 4.223174 3.607358 5.540918 4.611985 3.796104 4.633285 5.724353 2.219408 1.542727 2.952043 2.144944 3.164751 3.672735 2.996587 3.201648 1.845308 2.234443 6.079634 6.554727 0.980767 0.000000 5.088415 5.915296 5.833073 5.481840 3.718592 3.285997 1.785029 6.115971 4.385465 2.827106 3.295857 4.008956 4.879623 2.920958 3.755439 6.297551 5.984932 2.763924 3.205510 4.718274 5.226697 0.000000 4.584199 5.316492 5.519609 4.868841 3.270987 3.046269 2.149275 5.315246 3.747897 1.862441 2.375498 3.700641 4.632102 2.102794 3.388298 5.421803 5.065589 3.021663 3.394693 3.955842 4.395440 0.979116 0.000000 5.194758 5.872280 5.900586 5.816700 3.764779 3.431096 2.199528 6.096543 3.991677 3.173987 3.392194 3.424042 4.248240 3.175844 3.370935 6.314987 6.151603 3.085136 3.743994 4.461952 5.075969 0.981475 1.544704 0.000000 3.706679 3.892860 4.995883 2.853295 3.820876 4.342015 5.419714 3.072007 4.556462 2.823320 3.138162 5.400608 6.043214 2.870477 4.763536 2.841114 1.882498 5.557921 5.481378 4.176045 3.578269 5.455420 4.542794 5.912978 0.000000 2.922623 3.270688 4.125465 1.909307 3.273531 3.772862 5.091844 2.905093 4.698222 3.038895 3.467674 5.226574 5.793894 2.770450 4.465419 2.983711 2.156420 5.066420 4.965295 4.507462 3.882822 5.438899 4.604026 5.884211 0.971637 0.000000 3.658818 3.964798 4.996250 3.072910 3.399865 3.857062 4.690243 3.203277 3.944839 1.875354 2.266265 4.791758 5.533615 2.094992 4.205484 2.990778 2.144443 4.961708 4.957894 3.588949 3.186819 4.543489 3.608631 5.001265 0.979051 1.523725 0.000000 5.656676 6.018755 6.251381 6.610900 4.286476 4.167743 3.539575 6.283826 3.705958 4.255250 4.104702 2.759750 3.331849 4.111846 3.173150 6.567324 6.674273 4.165068 5.026467 4.409906 5.139128 2.795161 3.134704 1.817759 6.915638 6.857497 6.058194 0.000000 4.914877 5.137931 5.562367 5.946697 3.613826 3.679101 3.580174 5.400813 2.897483 3.851611 3.605869 1.780167 2.376608 3.583647 2.283123 5.729112 5.914363 4.083924 4.970029 3.706102 4.360528 3.064842 3.141864 2.192357 6.332894 6.239200 5.538413 0.983357 0.000000 6.347007 6.581536 7.050925 7.254868 4.989292 4.968718 4.324008 6.606723 3.734201 4.538898 4.234193 3.177224 3.744732 4.569268 3.758511 6.772032 6.911996 5.030412 5.849008 4.326749 5.172679 3.257928 3.510952 2.319583 7.243182 7.302033 6.357555 0.965081 1.546497 0.000000 BF3H17O9(1-) 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 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4711,-1.3051,-.5863;2.0586,-.3175,-1.4387;1.5758,-2.5697,-1.2177;2.265,-1.3596,.6132;.1125,-.9311,-.319;-.4425,-1.6566,.0436;-2.2488,-1.8754,1.1311;2.3101,1.4412,-.8157;-.6978,2.326,-1.0181;-.534,.9859,1.5847;-.5768,1.7968,1.0368;-1.3049,.7908,-1.8673;-1.1194,.6635,-2.8058;-.2541,.3001,.9369;-.7647,.1171,-1.3876;2.3825,2.2691,-.3121;2.4117,1.9578,.616;-1.7324,-2.6443,.792;-1.3874,-3.0838,1.5789;-.3393,2.9979,-.4045;.6268,2.8289,-.4078;-3.0342,-.3337,1.5703;-2.2228,.2052,1.6696;-3.4019,-.0514,.7052;2.2163,.996,2.2224;2.3794,.1448,1.7832;1.2414,1.0764,2.1819;-3.8929,.449,-.972;-2.997,.5944,-1.3504;-4.2945,1.3257,-.9342; 0.5180355 0.3836136 0.3191627 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= 401 401 401 401 401 MxSgAt= 30 MxSgA2= 30. 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= 388 RedAO= T EigKep= 1.35D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 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= 400 400 400 400 400 MxSgAt= 30 MxSgA2= 30. 1 -1.52397469e+00 3.29286895e-01 -3.93447371e-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 5 9 9 9 8 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 8 1 1 8 1 1 8 1 1 0.007602455 0.006568356 -0.001026531 -0.001950937 0.001126600 0.010183389 0.002647233 -0.009935252 -0.003620247 -0.008669114 0.005278305 -0.004600662 0.001450767 0.003169109 0.000234977 -0.001781793 -0.001463932 0.000935169 0.000886165 0.001345652 0.000561401 0.001204960 -0.005496215 -0.001835672 0.002623815 -0.002704293 -0.000762960 0.000217746 0.002151322 -0.001489377 0.000194694 0.000807970 0.000433793 0.001457440 0.002590365 0.001543222 0.000807192 -0.001908204 0.001579582 -0.000081711 -0.004209026 -0.000054928 -0.003069219 -0.000768064 -0.002267065 0.000073853 0.002075326 0.003360802 -0.001406608 0.001335822 -0.001831523 0.001453590 -0.002247609 -0.000014977 -0.002134014 -0.000097507 -0.002862664 0.000897539 0.002852571 0.000929231 -0.002266880 -0.000409636 0.000824203 0.001309481 0.000611758 -0.002948888 -0.003673870 0.000723608 0.001839138 0.001772555 -0.000550306 0.001123653 -0.002489677 0.001932082 0.001747216 -0.001163024 -0.004169111 -0.002029486 0.003631580 0.000976711 -0.000724964 0.002047510 0.000007267 -0.002084852 -0.002312924 -0.002284056 0.001311183 0.000721195 0.002690389 0.001547837 0.010183389 0.002898970 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1012.59742838287 -1012.59742881812 -0.000000435248 -1012.59742881785 0.000000000272 -1012.59742882374 -0.000000005891 -1012.59742882377 -0.000000000030 -1012.59742882 5 1.009320777105e+03 -4.546632975371e+03 1.459861385491e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415248064 LenY= 1415086822 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) PT24196.500S Tue Aug 1 18:42:31 2023 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 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1.101309 -0.504502 -0.465957 -0.488628 -1.057603 0.481020 0.418909 0.315206 0.381718 -0.789738 0.389104 -0.752781 0.344099 0.385257 0.420007 -0.712150 0.383535 -0.748960 0.308931 -0.790010 0.396701 -0.791131 0.373729 0.411427 -0.702249 0.309217 0.392477 -0.698070 0.387181 0.301951 -1.00000 -24.63881 -24.63512 -24.63212 -19.12818 -19.12151 -19.12135 -19.11693 -19.11660 -19.11659 -19.11099 -19.10964 -19.10684 -6.84621 -1.18849 -1.14675 -1.14262 -1.02430 -1.01604 -1.01369 -1.00845 -1.00545 -1.00109 -0.99315 -0.99184 -0.98430 -0.56953 -0.54131 -0.53247 -0.52942 -0.52574 -0.52559 -0.52349 -0.51955 -0.51544 -0.51073 -0.49119 -0.48569 -0.43445 -0.42473 -0.41978 -0.41417 -0.40755 -0.40458 -0.40266 -0.40052 -0.39462 -0.39154 -0.38297 -0.37670 -0.37445 -0.36183 -0.34754 -0.32681 -0.32154 -0.32007 -0.31906 -0.31687 -0.31541 -0.31286 -0.31080 -0.30947 -0.00166 0.02547 0.02667 0.03126 0.05631 0.07247 0.07543 0.08517 0.09039 0.11193 0.11818 0.12460 0.12632 0.12899 0.13851 0.14052 0.14623 0.15900 0.16533 0.16691 0.16929 0.17605 0.18269 0.18678 0.19456 0.20022 0.20231 0.21359 0.21527 0.21788 0.22720 0.23166 0.23275 0.23691 0.24653 0.25256 0.25331 0.25627 0.26021 0.26495 0.26879 0.27128 0.27512 0.27585 0.28271 0.28732 0.28971 0.29260 0.29486 0.30155 0.30393 0.31915 0.32037 0.32519 0.34070 0.35474 0.36629 0.36887 0.37462 0.38272 0.39254 0.42878 0.43378 0.45399 0.46171 0.46993 0.47461 0.49150 0.49561 0.50408 0.51766 0.51921 0.52696 0.53558 0.53695 0.54957 0.55406 0.55919 0.56811 0.58549 0.58909 0.60214 0.60563 0.63146 0.63769 0.63953 0.65215 0.66490 0.67744 0.68503 0.69586 0.71953 0.74717 0.79506 0.93088 0.95626 0.97240 0.97778 0.98626 0.99416 0.99965 1.00783 1.01786 1.02784 1.03625 1.04228 1.04519 1.06113 1.06467 1.06671 1.07171 1.08516 1.09554 1.10575 1.11189 1.11476 1.12250 1.14240 1.14975 1.17463 1.19311 1.19574 1.24800 1.25414 1.25518 1.27408 1.28509 1.29220 1.29625 1.31162 1.31506 1.33064 1.33483 1.34072 1.35064 1.36047 1.36511 1.37213 1.38266 1.38521 1.39641 1.40057 1.40818 1.41830 1.42407 1.42885 1.44497 1.45784 1.46071 1.46427 1.46989 1.48043 1.49378 1.50346 1.52025 1.52258 1.53217 1.54614 1.55121 1.57171 1.59013 1.59113 1.61744 1.63821 1.65538 1.66251 1.66891 1.68030 1.71413 1.72467 1.73473 1.76838 1.77483 1.78313 1.80231 1.80867 1.83906 1.89139 1.99024 2.02944 2.03883 2.05019 2.09395 2.11536 2.15042 2.21695 2.23954 2.25830 2.28266 2.29255 2.29754 2.30816 2.33610 2.35647 2.37982 2.38815 2.40659 2.42170 2.44733 2.46553 2.53588 2.58546 2.61124 2.61909 2.65631 2.68449 2.69493 2.71256 2.72053 2.73050 2.74336 2.76076 2.77503 2.78310 2.81459 2.82541 2.85102 2.91419 3.07953 3.08174 3.09423 3.09811 3.10851 3.11053 3.11665 3.13283 3.13617 3.14211 3.14920 3.15129 3.16372 3.16413 3.18171 3.19092 3.20226 3.20965 3.23741 3.29537 3.32269 3.32679 3.33806 3.35833 3.36509 3.38974 3.40731 3.56196 3.66898 3.69541 3.71977 3.72575 3.75728 3.76035 3.76947 3.79576 3.81276 3.81559 3.83364 3.84310 3.85148 3.86302 3.89216 3.91141 3.91197 3.91849 3.92354 3.93709 3.94126 3.94222 3.95139 3.95881 3.97050 4.00688 4.10450 4.21682 4.24008 4.38891 4.65190 4.66245 5.01268 5.03262 5.04351 5.04611 5.05199 5.07027 5.08250 5.12969 5.19702 5.34440 5.37641 5.39263 5.41390 5.43125 5.44501 5.46301 5.49593 5.49747 5.64070 5.66387 5.67475 5.67999 5.68724 5.70662 5.74366 5.74466 5.76883 6.32080 6.34009 6.35890 6.39758 6.44413 6.45668 6.47995 6.61956 6.64591 14.56840 49.88832 49.89918 49.90905 49.91363 49.93174 49.93927 49.94707 49.97384 49.99755 66.83723 66.86315 66.86812 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 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1.094758 -0.494853 -0.457178 -0.497565 -1.017085 0.471761 0.403124 0.313718 0.389550 -0.807454 0.376743 -0.739071 0.332919 0.410813 0.421599 -0.710414 0.362032 -0.742850 0.313441 -0.800948 0.399594 -0.774147 0.378400 0.400572 -0.712722 0.318456 0.379094 -0.740318 0.411179 0.316853 -1.00000 -2.07995689e+00 2.73042586e-01 -8.68646060e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.2867 0.6940 -2.2079 5.7711 -124.5982 -117.6121 -93.0761 -9.8744 5.9061 -13.0007 -12.8360 -5.8500 18.6861 -9.8744 5.9061 -13.0007 -0.9939 -50.4488 -61.1112 -37.7969 35.4325 -27.4069 -18.0158 -10.6900 32.0712 -0.8245 -2540.2960 -1797.0526 -874.2519 -270.9682 37.3753 -45.6756 -54.3899 0.9787 -85.4250 -705.2251 -662.8940 -374.1554 -50.3155 14.3658 -20.4728 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1012.5974288 8.604E-9 1.791E-5 -3.532995,-4.104306,7.637301,-1.2631636,15.4399791,-5.855297 C01 [X(B1F3H17O9)] 2.2405274 0.2670986 0.2530101 0.000024535 0.000038594 -0.000084252 -0.000012243 -0.000014799 0.000051777 -0.000001029 -0.000007081 0.000007429 0.000011071 0.000001929 0.000014780 -0.000056700 0.000008681 -0.000013033 0.000028176 -0.000018516 0.000003656 -0.000005389 -0.000014516 -0.000001331 0.000002374 0.000005609 0.000004188 0.000005889 -0.000011481 0.000002244 -0.000022800 -0.000017008 -0.000018014 0.000011267 0.000003902 -0.000004517 0.000011496 -0.000003008 -0.000016306 -0.000001430 -0.000002843 -0.000000065 0.000004571 0.000012258 0.000011055 -0.000004851 -0.000006089 0.000016196 0.000004345 -0.000001601 0.000001984 -0.000001209 0.000000988 -0.000004663 -0.000006469 0.000009972 -0.000003127 -0.000004821 0.000002875 -0.000000275 -0.000008771 -0.000004921 -0.000007237 0.000000778 0.000001544 0.000006928 -0.000027961 0.000014558 -0.000041322 0.000040272 0.000002114 0.000059147 0.000005914 -0.000002936 0.000008577 0.000004574 -0.000006272 -0.000000575 -0.000005445 0.000004779 0.000006446 0.000002841 0.000011834 0.000002700 -0.000001753 -0.000005653 -0.000004624 0.000003274 -0.000002232 0.000003202 -0.000000505 -0.000000682 -0.000000969 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0702,-1.6759,-.2493;-1.3119,-1.7736,1.1575;-.863,-2.9794,-.7656;-2.2717,-1.1631,-.8537;.0541,-.8112,-.4628;.4494,-.8765,-1.3602;1.6835,.284,-2.6344;-1.8631,-.2588,2.1302;.9386,1.1616,2.1979;-.1882,1.9552,-.3901;.0345,2.145,.5448;1.8962,-.2411,1.4484;2.1037,-1.0145,1.9871;-.1594,.9722,-.4254;1.2386,-.5441,.7764;-2.1638,.61,2.4451;-2.5457,1.0138,1.6388;1.3766,-.6236,-2.8688;.7663,-.5013,-3.6064;.3384,1.9079,2.3962;-.5392,1.4832,2.5028;2.1653,1.8623,-1.9538;1.3593,2.03,-1.4236;2.8338,1.5897,-1.289;-2.9637,1.5084,-.1288;-2.9035,.5918,-.4454;-2.057,1.8473,-.2757;3.9285,.9585,.0178;3.251,.5155,.5761;4.2452,1.6997,.5485; Gaussian 16 GINC-CIBELES2-248 LAMSABHI Optimization acidity/ CONF21 water EM64L-G16RevC.01 84 C1[X(BF3H17O9)] 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 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0702,-1.6759,-.2493;-1.3119,-1.7736,1.1575;-.863,-2.9794,-.7656;-2.2717,-1.1631,-.8537;.0541,-.8112,-.4628;.4494,-.8765,-1.3602;1.6835,.284,-2.6344;-1.8631,-.2588,2.1302;.9386,1.1616,2.1979;-.1882,1.9552,-.3901;.0345,2.145,.5448;1.8962,-.2411,1.4484;2.1037,-1.0145,1.9871;-.1594,.9722,-.4254;1.2386,-.5441,.7764;-2.1638,.61,2.4451;-2.5457,1.0138,1.6388;1.3766,-.6236,-2.8688;.7663,-.5013,-3.6064;.3384,1.9079,2.3962;-.5392,1.4832,2.5028;2.1653,1.8623,-1.9538;1.3593,2.03,-1.4236;2.8338,1.5897,-1.289;-2.9637,1.5084,-.1288;-2.9035,.5918,-.4454;-2.057,1.8473,-.2757;3.9285,.9585,.0178;3.251,.5155,.5761;4.2452,1.6997,.5485; Optimization acidity/ CONF21 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 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/acidity/water/CONF21/opt-b3lyp.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 1 1 1 1 5 5 5 6 7 7 8 9 9 10 10 10 10 11 12 12 12 16 16 17 18 20 22 22 24 25 25 28 28 2 3 4 5 6 14 15 18 18 22 16 12 20 11 14 23 27 20 13 15 29 17 21 25 19 21 23 24 28 26 27 29 30 1.4308 1.4173 1.4394 1.4343 0.9828 1.7965 1.7349 1.7887 0.9864 1.785 0.9718 1.8565 0.978 0.9796 0.9841 1.8624 1.8754 1.8912 0.9651 0.9878 1.7802 0.9793 1.8453 1.8825 0.9651 0.9808 0.9791 0.9815 1.8178 0.9716 0.9791 0.9834 0.9651 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 1 6 6 14 5 11 11 11 14 14 23 9 9 9 13 13 15 8 8 17 6 6 7 9 9 11 7 7 23 10 17 17 26 24 24 29 1 1 1 1 1 1 5 5 5 5 5 5 6 10 10 10 10 10 10 12 12 12 12 12 12 16 16 16 18 18 18 20 20 20 22 22 22 23 25 25 25 28 28 28 3 4 5 4 5 5 6 14 15 14 15 15 18 14 23 27 23 27 27 13 15 29 15 29 29 17 21 21 7 19 19 11 21 21 23 24 24 22 26 27 27 29 30 30 108.6678 107.2251 108.6596 107.2571 112.6864 112.1542 114.2764 120.1469 121.4461 97.6273 112.8173 85.0336 165.7517 102.772 109.4459 100.3398 89.76 88.5039 149.787 119.411 99.383 105.6228 106.0851 116.7732 107.6756 102.8567 99.2462 100.0156 95.2181 109.5593 105.18 89.755 103.9264 90.9633 97.7999 101.3287 103.9749 167.8333 92.5423 91.497 102.7262 98.6098 109.0442 105.0635 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 18 12 10 5 5 16 16 22 10 12 18 12 10 5 5 16 16 22 10 12 7 9 11 14 15 17 21 24 27 29 7 9 11 14 15 17 21 24 27 29 22 20 20 10 12 25 20 28 25 28 22 20 20 10 12 25 20 28 25 28 2 4 2 7 8 1 5 1 1 7 2 4 2 7 8 1 5 1 1 7 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 171.5126 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 169.3983 161.361 177.4166 179.0995 166.1007 172.1731 173.5527 162.8568 174.2386 177.5032 187.3673 177.4418 184.748 189.4769 184.2561 176.9763 180.639 175.0484 177.5423 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 2 2 2 3 3 3 4 4 4 1 14 15 1 1 1 6 6 6 15 15 15 1 1 1 6 6 6 14 14 14 5 5 14 14 23 23 27 27 11 11 14 14 23 23 13 13 15 15 29 29 9 9 13 13 15 15 8 8 17 17 8 8 21 21 6 6 19 19 11 14 27 7 24 7 7 23 23 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 18 18 18 18 10 10 10 22 22 22 22 22 22 5 5 5 5 5 5 5 5 5 6 6 6 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 18 18 20 20 20 20 20 20 25 25 25 25 25 25 20 20 20 20 20 20 28 28 28 28 28 28 20 20 20 20 25 25 25 25 22 22 22 22 23 23 23 23 23 28 28 28 28 6 14 15 6 14 15 6 14 15 18 18 18 11 23 27 11 23 27 11 23 27 9 13 29 9 13 29 9 13 29 7 19 9 21 9 21 9 21 17 26 17 26 17 26 11 21 11 21 11 21 24 30 24 30 24 30 9 11 9 11 26 27 26 27 23 24 23 24 22 22 22 10 10 29 30 29 30 163.8834 -80.6286 23.1281 43.3968 158.8847 -97.3586 -77.7595 37.7285 141.4852 166.9339 38.8909 -48.9072 93.3321 -157.3683 -7.5916 -142.1666 -32.867 116.9097 -29.8895 79.4101 -130.8132 -85.8269 38.7989 166.3939 129.976 -105.3982 22.1968 35.0775 159.7033 -72.7017 -10.3466 -118.4957 37.9339 -66.2743 -52.1261 -156.3343 126.5203 22.3121 -26.2571 -118.5122 75.5503 -16.7048 151.8009 59.5457 -156.0804 -66.8066 -42.9628 46.311 67.0211 156.2949 -71.6062 39.8929 151.7494 -96.7515 32.9554 144.4545 -7.4862 81.4796 -111.7124 -22.7466 14.1636 -88.5855 114.0797 11.3306 -30.3582 74.8977 80.2458 -174.4983 100.8215 -2.6504 -89.2635 30.011 -73.7816 -66.9231 -175.6032 32.8889 -75.7911 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00017 0.00024 0.00067 0.00104 0.00144 0.00158 0.00191 0.00225 0.00262 0.00319 0.00328 0.00365 0.00429 0.00464 0.00494 0.00510 0.00527 0.00604 0.00648 0.00692 0.00734 0.00773 0.00817 0.00892 0.00906 0.00995 0.01074 0.01127 0.01139 0.01178 0.01225 0.01253 0.01341 0.01354 0.01395 0.01413 0.01511 0.01545 0.01599 0.01701 0.01729 0.01815 0.01868 0.01936 0.02168 0.02440 0.02755 0.03515 0.04105 0.04324 0.04405 0.04587 0.05176 0.06260 0.06736 0.07138 0.07494 0.08040 0.08113 0.16319 0.17964 0.19218 0.20408 0.25269 0.26525 0.35778 0.38869 0.39522 0.40673 0.41601 0.42421 0.43997 0.44089 0.44626 0.45718 0.46030 0.46481 0.47435 0.49148 0.49380 0.50804 0.52666 0.52687 0.52745 Angle between quadratic step and forces= 81.74 degrees. 1 2 3 0.00110844 0.00000689 0.00000000 0.00000542 0.00000230 0.00000230 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 2.70381 2.67832 2.72016 2.71039 1.85716 3.39499 3.27851 3.38019 1.86404 3.37322 1.83639 3.50819 1.84809 1.85112 1.85964 3.51950 3.54391 3.57379 1.82379 1.86672 3.36403 1.85059 3.48713 3.55741 1.82380 1.85338 1.85026 1.85472 3.43507 1.83613 1.85014 1.85828 1.82374 1.89661 1.87143 1.89647 1.87199 1.96675 1.95746 1.99450 2.09696 2.11963 1.70392 1.96903 1.48412 2.89291 1.79371 1.91019 1.75126 1.56661 1.54468 2.61428 2.08412 1.73456 1.84347 1.85153 2.03808 1.87929 1.79519 1.73217 1.74560 1.66187 1.91217 1.83574 1.56652 1.81386 1.58761 1.70693 1.76852 1.81470 2.92924 1.61517 1.59692 1.79291 1.72107 1.90318 1.83370 2.99346 2.95656 2.81628 3.09650 3.12588 2.89900 3.00499 3.02907 2.84239 3.04104 3.09802 3.27018 3.09694 3.22446 3.30700 3.21588 3.08882 3.15275 3.05517 3.09870 2.86031 -1.40723 0.40366 0.75742 2.77306 -1.69923 -1.35716 0.65849 2.46938 2.91355 0.67877 -0.85359 1.62895 -2.74659 -0.13250 -2.48128 -0.57364 2.04046 -0.52167 1.38597 -2.28312 -1.49796 0.67717 2.90412 2.26851 -1.83955 0.38741 0.61222 2.78735 -1.26888 -0.18058 -2.06814 0.66207 -1.15670 -0.90977 -2.72855 2.20820 0.38942 -0.45827 -2.06843 1.31860 -0.29155 2.64943 1.03927 -2.72412 -1.16600 -0.74984 0.80828 1.16974 2.72786 -1.24976 0.69626 2.64853 -1.68863 0.57518 2.52121 -0.13066 1.42209 -1.94975 -0.39700 0.24720 -1.54611 1.99107 0.19776 -0.52985 1.30721 1.40055 -3.04557 1.75967 -0.04626 -1.55794 0.52379 -1.28773 -1.16803 -3.06485 0.57402 -1.32280 0.00006 0.00000 -0.00002 -0.00003 0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -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 0.00001 -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 0.00036 -0.00002 -0.00012 -0.00017 0.00002 -0.00091 0.00062 -0.00021 -0.00005 0.00076 -0.00001 0.00048 0.00001 0.00001 0.00002 -0.00065 0.00034 -0.00029 0.00001 -0.00003 0.00019 0.00003 -0.00029 -0.00037 0.00000 0.00000 0.00004 0.00000 0.00035 -0.00001 -0.00001 -0.00001 0.00001 -0.00014 -0.00014 0.00003 0.00014 0.00007 0.00003 0.00010 0.00088 -0.00063 0.00086 -0.00121 0.00063 -0.00022 -0.00010 -0.00207 -0.00001 -0.00009 -0.00032 0.00222 -0.00120 -0.00108 0.00128 -0.00003 0.00015 0.00082 0.00004 -0.00027 0.00014 -0.00026 -0.00080 -0.00001 0.00054 0.00010 0.00027 0.00054 -0.00056 -0.00008 0.00052 -0.00025 0.00024 0.00013 -0.00051 -0.00073 -0.00003 0.00024 0.00026 -0.00028 0.00002 0.00069 0.00044 -0.00010 -0.00069 -0.00025 -0.00014 -0.00028 0.00017 -0.00030 -0.00000 0.00050 -0.00000 -0.00013 0.00078 -0.00022 -0.00014 -0.00213 -0.00016 0.00092 -0.00201 -0.00005 0.00103 -0.00227 -0.00030 0.00078 -0.00591 -0.00761 -0.00851 -0.00031 -0.00245 -0.00021 0.00103 -0.00111 0.00113 -0.00019 -0.00234 -0.00010 -0.00114 -0.00292 -0.00228 0.00155 -0.00023 0.00041 0.00024 -0.00154 -0.00089 0.00793 0.00823 0.00010 0.00005 0.00038 0.00033 -0.00027 -0.00032 0.00001 0.00027 -0.00014 0.00011 -0.00229 -0.00204 0.00062 0.00096 -0.00062 -0.00027 0.00018 0.00053 0.00144 0.00042 0.00170 0.00068 0.00097 -0.00005 0.00027 0.00084 0.00026 0.00083 -0.00013 -0.00026 -0.00035 -0.00048 0.00127 0.00123 0.00038 0.00034 0.01861 0.01892 0.01995 -0.01853 -0.01808 -0.00101 -0.00044 -0.00070 -0.00012 0.00036 -0.00002 -0.00012 -0.00017 0.00002 -0.00091 0.00062 -0.00021 -0.00005 0.00076 -0.00001 0.00048 0.00001 0.00001 0.00001 -0.00065 0.00034 -0.00029 0.00001 -0.00004 0.00019 0.00003 -0.00029 -0.00037 0.00000 0.00000 0.00004 0.00000 0.00035 -0.00001 -0.00001 -0.00001 0.00001 -0.00014 -0.00014 0.00003 0.00014 0.00007 0.00003 0.00010 0.00088 -0.00063 0.00086 -0.00121 0.00063 -0.00022 -0.00010 -0.00207 -0.00001 -0.00009 -0.00032 0.00222 -0.00120 -0.00108 0.00128 -0.00003 0.00015 0.00082 0.00004 -0.00027 0.00014 -0.00026 -0.00080 -0.00001 0.00054 0.00010 0.00027 0.00053 -0.00056 -0.00007 0.00050 -0.00025 0.00024 0.00013 -0.00051 -0.00073 -0.00003 0.00024 0.00027 -0.00028 0.00001 0.00069 0.00044 -0.00010 -0.00069 -0.00025 -0.00014 -0.00027 0.00018 -0.00030 -0.00000 0.00050 -0.00000 -0.00013 0.00078 -0.00022 -0.00015 -0.00213 -0.00016 0.00092 -0.00201 -0.00005 0.00103 -0.00227 -0.00030 0.00078 -0.00591 -0.00761 -0.00851 -0.00030 -0.00245 -0.00021 0.00104 -0.00111 0.00113 -0.00019 -0.00234 -0.00010 -0.00114 -0.00292 -0.00227 0.00155 -0.00023 0.00041 0.00024 -0.00154 -0.00089 0.00793 0.00822 0.00010 0.00005 0.00038 0.00033 -0.00027 -0.00032 0.00001 0.00027 -0.00014 0.00012 -0.00230 -0.00204 0.00061 0.00096 -0.00062 -0.00027 0.00018 0.00053 0.00144 0.00042 0.00170 0.00068 0.00097 -0.00006 0.00027 0.00084 0.00026 0.00083 -0.00013 -0.00026 -0.00035 -0.00048 0.00127 0.00123 0.00038 0.00034 0.01862 0.01892 0.01995 -0.01853 -0.01808 -0.00101 -0.00043 -0.00070 -0.00013 2.70418 2.67829 2.72004 2.71023 1.85718 3.39408 3.27913 3.37999 1.86399 3.37397 1.83638 3.50868 1.84809 1.85113 1.85965 3.51885 3.54425 3.57350 1.82380 1.86669 3.36422 1.85062 3.48684 3.55704 1.82380 1.85338 1.85030 1.85472 3.43542 1.83612 1.85013 1.85827 1.82374 1.89647 1.87129 1.89649 1.87213 1.96682 1.95749 1.99460 2.09784 2.11900 1.70478 1.96782 1.48474 2.89269 1.79361 1.90812 1.75125 1.56652 1.54436 2.61649 2.08292 1.73348 1.84475 1.85150 2.03823 1.88012 1.79523 1.73190 1.74574 1.66161 1.91137 1.83572 1.56705 1.81396 1.58788 1.70746 1.76796 1.81463 2.92975 1.61491 1.59717 1.79304 1.72055 1.90245 1.83367 2.99370 2.95683 2.81600 3.09651 3.12656 2.89944 3.00488 3.02838 2.84214 3.04090 3.09774 3.27035 3.09665 3.22446 3.30750 3.21587 3.08869 3.15353 3.05495 3.09855 2.85818 -1.40740 0.40458 0.75540 2.77301 -1.69820 -1.35943 0.65818 2.47016 2.90764 0.67117 -0.86210 1.62865 -2.74904 -0.13271 -2.48024 -0.57474 2.04159 -0.52186 1.38363 -2.28322 -1.49910 0.67425 2.90185 2.27006 -1.83978 0.38782 0.61246 2.78581 -1.26978 -0.17265 -2.05991 0.66217 -1.15666 -0.90939 -2.72822 2.20793 0.38910 -0.45826 -2.06816 1.31846 -0.29144 2.64713 1.03723 -2.72350 -1.16503 -0.75046 0.80801 1.16992 2.72839 -1.24832 0.69668 2.65022 -1.68796 0.57615 2.52115 -0.13039 1.42293 -1.94949 -0.39617 0.24707 -1.54637 1.99072 0.19728 -0.52858 1.30845 1.40093 -3.04523 1.77828 -0.02734 -1.53799 0.50526 -1.30581 -1.16903 -3.06529 0.57332 -1.32293 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000055 0.000006 0.005558 0.001108 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.710287e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 401 A 388 A 388 604 401 61 61 1064.8759440370 30 30 30 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=141 Grimme-D3(BJ) -0.0336874359 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.430797 0.000000 1.417304 2.313893 0.000000 1.439444 2.310618 2.300261 0.000000 1.434278 2.327550 2.373597 2.384585 0.000000 2.045001 3.200888 2.549151 2.782685 0.982765 0.000000 4.136712 5.252116 4.541705 4.572655 2.927516 2.119780 0.000000 2.880773 1.882682 4.097292 3.144585 3.271715 4.232205 5.964371 0.000000 4.251489 3.842183 5.401523 5.002284 3.428344 4.129532 4.967490 3.141845 0.000000 3.739329 4.190687 4.994726 3.778929 2.777994 3.060453 3.366469 3.749488 2.932091 0.000000 4.055805 4.188461 5.364883 4.268255 3.123212 3.595847 4.035987 3.448502 2.125349 0.979571 0.000000 3.706741 3.567199 4.473641 4.849888 2.714931 3.222556 4.121884 3.820612 1.856455 3.542406 3.158422 0.000000 3.938558 3.595925 4.498857 5.218879 3.200631 3.736288 4.818787 4.040646 2.477408 4.441095 4.042785 0.965110 0.000000 2.805874 3.372460 4.028194 3.034026 1.796549 2.159191 2.957911 3.308930 2.850120 0.984078 1.534334 3.034573 3.858607 0.000000 2.768284 2.856935 3.567283 3.919567 1.734912 2.301768 3.537918 3.396261 2.240576 3.105330 2.955405 0.987827 1.560617 2.387016 0.000000 3.698789 2.839887 4.988458 3.746686 3.923596 4.849584 6.380363 0.971776 3.160706 3.708220 3.286324 4.266291 4.589152 3.519783 3.961430 0.000000 3.602299 3.086000 4.955669 3.320652 3.808701 4.640862 6.056289 1.525408 3.531904 3.249660 3.022206 4.619650 5.084496 3.155511 4.182304 0.979290 0.000000 3.735675 4.976086 3.871529 4.202585 2.751906 1.788722 0.986410 5.968073 5.389837 3.904222 4.595484 4.365145 4.925574 3.297841 3.648649 6.503326 6.195436 0.000000 4.002774 5.350946 4.106769 4.152724 3.238168 2.299314 1.550164 6.315132 6.040308 4.158209 4.977029 5.186090 5.774030 3.625874 4.408380 6.814789 6.385705 0.965111 0.000000 4.671863 4.220323 5.943621 5.177472 3.955790 4.677143 5.454650 3.100270 0.977965 2.836058 1.891167 2.818361 3.438606 3.014145 3.073504 2.819223 3.113046 5.933533 6.482239 0.000000 4.223174 3.607358 5.540918 4.611985 3.796104 4.633285 5.724353 2.219408 1.542727 2.952043 2.144944 3.164751 3.672735 2.996587 3.201648 1.845308 2.234443 6.079634 6.554727 0.980767 0.000000 5.088415 5.915296 5.833073 5.481840 3.718592 3.285997 1.785029 6.115971 4.385465 2.827106 3.295857 4.008956 4.879623 2.920958 3.755439 6.297551 5.984932 2.763924 3.205510 4.718274 5.226697 0.000000 4.584199 5.316492 5.519609 4.868841 3.270987 3.046269 2.149275 5.315246 3.747897 1.862441 2.375498 3.700641 4.632102 2.102794 3.388298 5.421803 5.065589 3.021663 3.394693 3.955842 4.395440 0.979116 0.000000 5.194758 5.872280 5.900586 5.816700 3.764779 3.431096 2.199528 6.096543 3.991677 3.173987 3.392194 3.424042 4.248240 3.175844 3.370935 6.314987 6.151603 3.085136 3.743994 4.461952 5.075969 0.981475 1.544704 0.000000 3.706679 3.892860 4.995883 2.853295 3.820876 4.342015 5.419714 3.072007 4.556462 2.823320 3.138162 5.400608 6.043214 2.870477 4.763536 2.841114 1.882498 5.557921 5.481378 4.176045 3.578269 5.455420 4.542794 5.912978 0.000000 2.922623 3.270688 4.125465 1.909307 3.273531 3.772862 5.091844 2.905093 4.698222 3.038895 3.467674 5.226574 5.793894 2.770450 4.465419 2.983711 2.156420 5.066420 4.965295 4.507462 3.882822 5.438899 4.604026 5.884211 0.971637 0.000000 3.658818 3.964798 4.996250 3.072910 3.399865 3.857062 4.690243 3.203277 3.944839 1.875354 2.266265 4.791758 5.533615 2.094992 4.205484 2.990778 2.144443 4.961708 4.957894 3.588949 3.186819 4.543489 3.608631 5.001265 0.979051 1.523725 0.000000 5.656676 6.018755 6.251381 6.610900 4.286476 4.167743 3.539575 6.283826 3.705958 4.255250 4.104702 2.759750 3.331849 4.111846 3.173150 6.567324 6.674273 4.165068 5.026467 4.409906 5.139128 2.795161 3.134704 1.817759 6.915638 6.857497 6.058194 0.000000 4.914877 5.137931 5.562367 5.946697 3.613826 3.679101 3.580174 5.400813 2.897483 3.851611 3.605869 1.780167 2.376608 3.583647 2.283123 5.729112 5.914363 4.083924 4.970029 3.706102 4.360528 3.064842 3.141864 2.192357 6.332894 6.239200 5.538413 0.983357 0.000000 6.347007 6.581536 7.050925 7.254868 4.989292 4.968718 4.324008 6.606723 3.734201 4.538898 4.234193 3.177224 3.744732 4.569268 3.758511 6.772032 6.911996 5.030412 5.849008 4.326749 5.172679 3.257928 3.510952 2.319583 7.243182 7.302033 6.357555 0.965081 1.546497 0.000000 BF3H17O9(1-) 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 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4711,-1.3051,-.5863;2.0586,-.3175,-1.4387;1.5758,-2.5697,-1.2177;2.265,-1.3596,.6132;.1125,-.9311,-.319;-.4425,-1.6566,.0436;-2.2488,-1.8754,1.1311;2.3101,1.4412,-.8157;-.6978,2.326,-1.0181;-.534,.9859,1.5847;-.5768,1.7968,1.0368;-1.3049,.7908,-1.8673;-1.1194,.6635,-2.8058;-.2541,.3001,.9369;-.7647,.1171,-1.3876;2.3825,2.2691,-.3121;2.4117,1.9578,.616;-1.7324,-2.6443,.792;-1.3874,-3.0838,1.5789;-.3393,2.9979,-.4045;.6268,2.8289,-.4078;-3.0342,-.3337,1.5703;-2.2228,.2052,1.6696;-3.4019,-.0514,.7052;2.2163,.996,2.2224;2.3794,.1448,1.7832;1.2414,1.0764,2.1819;-3.8929,.449,-.972;-2.997,.5944,-1.3504;-4.2945,1.3257,-.9342; 0.5180355 0.3836136 0.3191627 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= 388 RedAO= T EigKep= 1.35D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 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= 400 400 400 400 400 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.59742882382 -1012.59742882 1 1.009320755323e+03 -4.546632991712e+03 1.459861423615e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415248064 LenY= 1415086822 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= 30. Will process 31 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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. 9347 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= 860000000 NMat= 90 IRICut= 225 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 2.14D-14 1.08D-09 XBig12= 4.62D+01 1.09D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 2.14D-14 1.08D-09 XBig12= 2.38D+00 1.60D-01. 90 vectors produced by pass 2 Test12= 2.14D-14 1.08D-09 XBig12= 4.53D-02 1.86D-02. 90 vectors produced by pass 3 Test12= 2.14D-14 1.08D-09 XBig12= 1.53D-04 1.17D-03. 90 vectors produced by pass 4 Test12= 2.14D-14 1.08D-09 XBig12= 2.82D-07 4.49D-05. 63 vectors produced by pass 5 Test12= 2.14D-14 1.08D-09 XBig12= 4.01D-10 1.96D-06. 6 vectors produced by pass 6 Test12= 2.14D-14 1.08D-09 XBig12= 3.98D-13 5.87D-08. 3 vectors produced by pass 7 Test12= 2.14D-14 1.08D-09 XBig12= 4.64D-16 2.22D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 522 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 119.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 121.813 -0.291 120.100 0.821 -1.938 117.717 112.500 -1.091 112.958 0.850 -1.227 110.641 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT9759.900S Tue Aug 1 19:02:52 2023 -24.63881 -24.63513 -24.63212 -19.12818 -19.12151 -19.12135 -19.11693 -19.11660 -19.11659 -19.11099 -19.10963 -19.10684 -6.84621 -1.18849 -1.14675 -1.14262 -1.02430 -1.01604 -1.01369 -1.00845 -1.00545 -1.00109 -0.99315 -0.99184 -0.98429 -0.56953 -0.54131 -0.53247 -0.52942 -0.52574 -0.52559 -0.52349 -0.51955 -0.51544 -0.51073 -0.49119 -0.48569 -0.43445 -0.42473 -0.41978 -0.41417 -0.40755 -0.40458 -0.40266 -0.40052 -0.39462 -0.39154 -0.38297 -0.37670 -0.37445 -0.36183 -0.34754 -0.32681 -0.32154 -0.32007 -0.31906 -0.31687 -0.31541 -0.31286 -0.31080 -0.30947 -0.00166 0.02547 0.02667 0.03126 0.05631 0.07247 0.07543 0.08517 0.09039 0.11193 0.11818 0.12460 0.12632 0.12899 0.13851 0.14052 0.14623 0.15900 0.16533 0.16691 0.16929 0.17605 0.18269 0.18678 0.19456 0.20022 0.20231 0.21359 0.21527 0.21788 0.22720 0.23166 0.23275 0.23691 0.24653 0.25256 0.25331 0.25627 0.26021 0.26495 0.26879 0.27128 0.27512 0.27585 0.28271 0.28732 0.28971 0.29260 0.29486 0.30155 0.30393 0.31915 0.32037 0.32519 0.34070 0.35474 0.36629 0.36887 0.37462 0.38272 0.39254 0.42878 0.43378 0.45399 0.46171 0.46993 0.47461 0.49150 0.49561 0.50408 0.51766 0.51921 0.52696 0.53558 0.53695 0.54957 0.55406 0.55919 0.56811 0.58549 0.58909 0.60214 0.60563 0.63146 0.63769 0.63953 0.65215 0.66490 0.67744 0.68503 0.69586 0.71953 0.74717 0.79506 0.93088 0.95626 0.97240 0.97778 0.98626 0.99416 0.99965 1.00783 1.01786 1.02784 1.03625 1.04228 1.04519 1.06113 1.06467 1.06671 1.07171 1.08516 1.09554 1.10575 1.11189 1.11476 1.12250 1.14240 1.14975 1.17463 1.19311 1.19574 1.24800 1.25414 1.25518 1.27408 1.28509 1.29220 1.29625 1.31162 1.31506 1.33064 1.33483 1.34072 1.35064 1.36047 1.36511 1.37213 1.38266 1.38521 1.39641 1.40057 1.40818 1.41830 1.42407 1.42885 1.44497 1.45784 1.46071 1.46427 1.46989 1.48043 1.49378 1.50346 1.52025 1.52258 1.53217 1.54614 1.55121 1.57171 1.59013 1.59113 1.61744 1.63821 1.65538 1.66251 1.66891 1.68030 1.71413 1.72467 1.73473 1.76838 1.77483 1.78313 1.80231 1.80867 1.83906 1.89139 1.99024 2.02943 2.03883 2.05019 2.09395 2.11536 2.15042 2.21695 2.23954 2.25830 2.28266 2.29255 2.29754 2.30816 2.33610 2.35647 2.37982 2.38815 2.40659 2.42170 2.44733 2.46553 2.53588 2.58546 2.61124 2.61909 2.65632 2.68449 2.69493 2.71256 2.72053 2.73050 2.74336 2.76076 2.77503 2.78310 2.81459 2.82541 2.85102 2.91419 3.07953 3.08174 3.09423 3.09811 3.10851 3.11053 3.11665 3.13283 3.13617 3.14211 3.14920 3.15129 3.16372 3.16413 3.18171 3.19092 3.20226 3.20965 3.23741 3.29537 3.32269 3.32679 3.33806 3.35833 3.36509 3.38974 3.40731 3.56196 3.66898 3.69541 3.71977 3.72575 3.75728 3.76035 3.76947 3.79576 3.81276 3.81559 3.83364 3.84310 3.85148 3.86302 3.89216 3.91141 3.91197 3.91849 3.92354 3.93709 3.94126 3.94222 3.95139 3.95881 3.97050 4.00688 4.10450 4.21682 4.24008 4.38891 4.65190 4.66245 5.01267 5.03262 5.04351 5.04611 5.05199 5.07027 5.08250 5.12969 5.19702 5.34440 5.37641 5.39264 5.41390 5.43125 5.44501 5.46301 5.49593 5.49747 5.64070 5.66387 5.67475 5.67999 5.68724 5.70662 5.74366 5.74466 5.76883 6.32080 6.34009 6.35890 6.39758 6.44413 6.45668 6.47995 6.61956 6.64591 14.56840 49.88832 49.89918 49.90905 49.91363 49.93174 49.93927 49.94707 49.97384 49.99755 66.83723 66.86315 66.86812 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 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1.094758 -0.494853 -0.457178 -0.497565 -1.017084 0.471761 0.403124 0.313718 0.389549 -0.807454 0.376743 -0.739071 0.332919 0.410813 0.421599 -0.710414 0.362032 -0.742851 0.313441 -0.800946 0.399594 -0.774146 0.378400 0.400572 -0.712721 0.318455 0.379093 -0.740318 0.411179 0.316853 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 10 12 16 18 20 22 25 28 B F F F O O O O O O O O O 1.094758 -0.494853 -0.457178 -0.497565 -0.545323 -0.019898 0.015446 -0.034664 -0.026285 -0.011803 0.004826 -0.015173 -0.012286 -1.00000 -2.07995732e+00 2.73044696e-01 -8.68643996e-01 1.21813254e+02 -2.91437403e-01 1.20100298e+02 8.20740994e-01 -1.93791423e+00 1.17716901e+02 -11.1539 -3.3582 -0.0011 -0.0008 0.0004 9.2175 29.1333 41.1118 43.5148 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.7250 41.1043 43.4194 52.9757 56.1186 62.2458 64.3443 72.0619 81.2620 86.9641 134.1989 141.4537 152.6592 161.6856 176.1736 182.3855 191.1828 194.0558 204.8122 209.9825 216.0575 220.9421 232.9557 237.6017 260.1255 277.3198 289.6892 348.9417 369.9591 408.8603 410.9596 428.0078 447.1790 460.9564 472.0365 502.2775 505.5929 514.0513 514.8207 535.5689 540.7356 586.9811 606.4928 622.5919 672.2445 697.4665 714.8986 723.3450 729.2204 739.8787 763.6776 794.3623 812.4194 843.2713 900.9685 906.9564 952.2781 1054.1444 1247.8040 1607.3049 1622.9650 1624.4591 1648.5123 1649.7846 1657.5167 1659.8434 1672.4845 3317.6952 3343.0183 3405.0252 3420.1866 3448.9985 3462.1848 3476.9153 3499.8078 3513.4778 3525.8093 3553.6450 3563.8641 3695.1772 3705.3469 3828.4742 3828.7428 3832.0627 6.2474 6.9211 6.3385 9.2318 7.2830 7.6445 7.6837 9.5617 7.6615 7.3964 7.6218 7.4037 7.4696 6.8626 7.3511 7.5229 5.5441 6.1881 5.0229 7.0119 5.9791 7.4292 6.0330 4.8845 1.0881 1.1488 1.2969 7.9246 7.3112 1.0983 1.0653 1.0893 1.0782 1.0732 1.0725 3.0705 2.1033 1.8814 5.5649 1.1243 1.1209 1.0562 1.0481 1.0656 1.0573 1.0614 1.0566 1.0654 1.0898 5.4529 1.0428 1.0724 1.0677 1.0518 7.4927 1.2531 3.3509 10.6895 1.1858 1.0769 1.0727 1.0720 1.0715 1.0708 1.0734 1.0777 1.0716 1.0668 1.0654 1.0671 1.0642 1.0576 1.0658 1.0609 1.0671 1.0743 1.0654 1.0725 1.0617 1.0670 1.0678 1.0666 1.0669 1.0669 0.0030 0.0069 0.0070 0.0153 0.0135 0.0175 0.0187 0.0293 0.0298 0.0330 0.0809 0.0873 0.1026 0.1057 0.1344 0.1474 0.1194 0.1373 0.1241 0.1822 0.1644 0.2137 0.1929 0.1625 0.0434 0.0521 0.0641 0.5685 0.5896 0.1082 0.1060 0.1176 0.1270 0.1344 0.1408 0.4564 0.3168 0.2929 0.8690 0.1900 0.1931 0.2144 0.2271 0.2434 0.2815 0.3042 0.3182 0.3284 0.3414 1.7587 0.3583 0.3987 0.4152 0.4407 3.5835 0.6073 1.7903 6.9986 1.0878 1.6392 1.6648 1.6667 1.7157 1.7171 1.7375 1.7493 1.7660 6.9186 7.0149 7.2894 7.3346 7.4126 7.5270 7.5561 7.7012 7.8139 7.8031 7.9799 7.9452 8.5842 8.6381 9.2112 9.2146 9.2309 0.7133 0.1895 7.7934 4.5514 6.7402 7.4028 0.7943 3.7637 2.4017 0.4323 3.2733 20.7044 21.0209 15.5253 32.0852 33.0247 33.8362 11.8924 28.8342 93.0445 12.0020 84.6251 8.7299 23.2022 200.1256 184.6069 154.0551 11.1783 9.7129 22.0760 32.5776 227.7218 3.0563 59.6494 33.1013 18.4035 40.1042 4.4425 50.6323 28.0166 23.6798 248.5055 269.1208 81.5890 184.2545 284.5015 694.3434 412.0337 335.0314 105.4188 264.1841 403.0707 110.5914 182.4962 527.6862 36.6308 616.8562 831.4290 205.2149 178.3047 193.8585 99.2915 119.9228 74.1713 138.4584 222.8039 143.6898 644.7560 1192.1663 1581.5785 1393.4573 718.9973 268.8815 607.2519 1509.1411 1267.7400 1250.0961 572.3281 116.3919 193.1977 708.7132 123.6408 129.2442 122.9910 0.05 -0.03 0.05 0.05 -0.05 0.02 0.09 -0.05 0.11 0.03 0.05 0.06 0.04 -0.04 0.00 0.02 -0.06 -0.06 -0.05 -0.07 -0.17 -0.07 -0.00 -0.07 -0.10 -0.08 0.00 0.01 -0.07 0.02 -0.04 -0.08 0.01 -0.00 -0.09 -0.01 -0.04 -0.11 -0.01 0.02 -0.07 0.02 0.01 -0.08 -0.01 -0.09 0.02 -0.11 -0.05 0.07 -0.09 -0.08 -0.06 -0.23 -0.15 -0.17 -0.25 -0.12 -0.07 0.01 -0.11 -0.03 -0.03 0.01 -0.09 -0.01 0.02 -0.12 0.03 -0.02 0.04 0.04 0.03 0.13 -0.05 0.06 0.11 -0.01 0.02 0.07 -0.03 -0.01 0.37 0.14 -0.00 0.21 0.10 0.19 0.46 0.26 -0.02 0.00 0.03 -0.10 -0.05 -0.09 -0.10 -0.04 0.10 0.12 0.08 -0.05 0.01 0.02 0.16 -0.01 0.00 0.07 -0.10 0.01 -0.11 -0.08 -0.01 -0.12 -0.06 0.02 0.22 0.04 -0.03 0.20 0.04 -0.03 0.19 0.09 0.04 0.10 0.23 0.10 0.11 0.04 -0.03 0.20 0.07 0.04 0.13 -0.03 -0.00 -0.14 0.05 0.02 -0.14 -0.13 -0.00 -0.11 -0.23 -0.07 -0.10 -0.04 -0.01 0.24 -0.04 0.03 0.13 -0.04 0.05 -0.12 -0.04 0.02 -0.05 0.02 0.04 -0.15 0.15 0.09 -0.10 0.13 0.08 -0.09 0.15 0.06 0.02 0.04 -0.14 -0.20 0.06 -0.08 -0.13 -0.05 -0.18 -0.29 0.00 -0.00 -0.03 -0.10 0.04 -0.05 0.01 0.01 -0.07 0.09 0.00 -0.09 0.01 -0.06 0.07 0.07 -0.07 0.15 0.03 -0.01 0.13 -0.08 0.04 0.00 -0.04 -0.07 0.03 -0.05 -0.05 0.04 -0.05 -0.06 0.04 0.11 -0.08 -0.04 0.18 -0.09 -0.02 -0.03 -0.05 0.05 0.04 -0.09 0.01 -0.07 0.02 0.04 -0.06 -0.02 0.02 0.13 -0.04 0.34 0.14 0.19 0.47 -0.10 -0.06 0.05 -0.09 -0.00 0.07 -0.07 0.01 -0.14 -0.07 -0.01 -0.07 -0.02 0.04 -0.15 -0.02 -0.07 -0.00 -0.02 -0.05 -0.04 -0.02 -0.07 0.02 0.05 0.26 -0.12 0.08 0.15 -0.10 0.20 0.33 -0.03 -0.04 0.06 -0.01 -0.20 0.01 -0.18 -0.02 -0.01 0.13 0.09 0.25 -0.09 -0.04 -0.01 0.09 0.00 -0.06 0.06 0.01 -0.19 -0.05 0.18 -0.14 0.05 0.22 0.02 -0.06 -0.10 0.07 -0.04 -0.01 0.06 -0.06 -0.03 0.02 0.10 -0.06 -0.02 0.10 -0.08 0.04 0.00 -0.06 0.00 0.10 0.25 -0.13 0.03 0.11 -0.09 0.05 0.04 -0.18 -0.04 0.01 -0.18 -0.03 0.28 0.02 -0.10 0.26 -0.07 -0.06 -0.01 -0.21 -0.06 -0.07 -0.13 -0.04 -0.06 -0.17 -0.03 -0.13 0.06 0.12 -0.12 0.07 0.10 -0.13 0.07 0.05 -0.06 0.07 0.04 -0.05 0.06 0.07 -0.01 0.09 0.15 -0.08 -0.04 0.00 0.02 -0.08 0.02 -0.02 -0.07 0.08 -0.22 0.00 0.10 -0.11 -0.02 -0.16 -0.09 -0.00 -0.09 0.09 -0.15 0.08 -0.05 -0.01 -0.10 -0.01 0.22 0.10 -0.02 -0.06 -0.05 -0.02 -0.02 0.00 0.09 0.27 -0.04 0.08 0.34 -0.05 -0.04 -0.02 -0.09 0.03 0.18 -0.10 0.00 0.01 -0.14 0.01 0.04 -0.13 0.14 -0.13 0.12 0.33 0.04 0.14 0.03 0.14 0.17 0.03 0.12 0.08 0.02 -0.17 -0.02 0.00 -0.14 0.01 0.05 -0.16 -0.03 -0.02 0.13 -0.11 -0.00 0.10 -0.04 -0.02 0.09 -0.10 0.13 0.01 -0.00 0.11 0.11 -0.01 0.07 -0.02 0.09 -0.12 0.03 0.04 -0.20 0.15 0.12 -0.07 0.11 -0.10 -0.09 -0.04 0.01 -0.13 -0.06 0.10 -0.11 -0.10 0.05 -0.07 -0.12 0.04 0.03 0.15 0.03 0.12 -0.11 -0.13 0.06 0.03 0.02 0.03 -0.01 -0.04 0.18 -0.10 -0.15 0.22 -0.20 -0.13 -0.01 -0.02 0.05 0.08 -0.11 -0.06 0.09 0.15 0.03 0.08 0.14 0.03 -0.16 -0.15 -0.04 -0.19 -0.25 -0.08 0.01 -0.07 -0.11 0.03 0.03 -0.04 0.07 -0.06 0.08 0.07 -0.06 0.12 0.13 -0.05 0.06 0.06 0.06 -0.05 0.06 0.05 -0.04 0.06 0.05 -0.05 0.26 -0.03 0.05 0.23 -0.05 -0.02 0.26 -0.03 0.04 0.01 0.00 -0.03 0.02 -0.11 -0.15 -0.13 -0.06 0.07 0.10 0.05 -0.09 0.06 0.11 0.04 0.01 0.13 -0.01 0.04 0.04 0.04 -0.15 -0.10 0.00 -0.08 0.08 -0.05 -0.10 0.08 0.00 -0.13 0.08 0.01 0.18 0.04 -0.14 0.19 -0.01 -0.13 -0.06 0.10 -0.00 0.17 0.06 -0.09 -0.20 -0.12 0.04 -0.18 -0.14 0.03 0.04 0.09 -0.08 0.08 -0.01 -0.16 -0.12 0.08 -0.03 -0.13 0.04 0.03 -0.01 -0.02 0.18 -0.02 -0.01 0.19 0.05 -0.05 0.14 -0.14 -0.09 0.09 -0.16 -0.08 0.06 -0.14 -0.05 0.07 0.29 -0.04 0.11 0.25 -0.02 0.04 0.25 -0.05 0.08 -0.01 0.03 -0.09 -0.07 0.02 -0.14 0.22 -0.02 0.05 -0.09 0.25 -0.02 -0.07 -0.11 -0.24 -0.04 -0.08 -0.15 -0.09 0.16 0.09 0.07 -0.08 0.07 0.03 -0.13 0.05 0.06 -0.24 0.01 0.06 -0.22 0.02 0.01 -0.01 -0.16 -0.01 0.02 -0.17 0.02 -0.22 -0.03 -0.01 -0.05 -0.20 0.07 -0.06 0.05 0.04 -0.02 0.06 -0.14 0.14 0.06 -0.12 0.12 0.05 0.02 -0.23 0.16 0.03 -0.17 0.09 -0.07 0.19 0.15 0.02 0.08 0.10 -0.00 0.15 0.11 -0.02 0.09 0.13 0.06 0.11 0.11 -0.03 0.00 0.06 0.07 -0.06 0.03 0.05 -0.05 -0.03 0.01 -0.08 -0.08 -0.08 0.04 0.01 -0.05 -0.02 -0.04 -0.10 -0.00 0.09 -0.11 0.10 0.03 -0.08 0.07 -0.04 -0.07 0.07 -0.04 0.12 -0.06 -0.04 -0.12 -0.11 0.13 -0.11 -0.03 -0.06 0.25 0.06 0.05 0.15 0.05 0.05 -0.09 -0.01 -0.14 -0.04 -0.00 -0.13 0.20 0.07 0.02 -0.09 0.01 -0.11 -0.15 -0.09 0.11 -0.03 -0.05 0.11 0.09 -0.09 -0.02 0.18 -0.01 -0.01 -0.10 -0.02 -0.07 -0.11 -0.05 -0.03 0.27 0.00 -0.16 0.26 0.02 -0.13 0.22 0.04 -0.12 0.18 -0.05 0.24 0.16 -0.02 0.17 0.19 -0.01 0.19 -0.06 0.02 -0.06 -0.09 0.02 -0.12 -0.05 0.02 -0.01 0.03 -0.08 -0.01 -0.12 -0.00 -0.02 0.19 -0.07 -0.00 0.06 0.02 -0.02 -0.01 -0.23 -0.00 0.03 -0.23 0.04 -0.08 -0.01 0.02 -0.20 0.02 0.04 -0.04 0.21 0.01 0.09 0.02 -0.20 0.07 0.04 -0.16 0.07 0.09 0.19 0.05 0.12 0.18 0.06 0.01 -0.20 0.02 0.01 0.14 -0.17 0.01 0.04 -0.11 -0.00 0.04 -0.20 -0.10 0.03 -0.34 -0.19 0.05 -0.06 0.28 -0.06 -0.06 0.24 -0.00 0.11 0.10 -0.00 0.14 0.07 -0.08 0.06 0.07 0.01 -0.02 -0.05 0.06 0.03 -0.03 0.03 -0.02 -0.06 -0.03 0.02 -0.02 -0.01 0.04 0.03 0.05 -0.03 -0.04 -0.05 0.01 -0.04 -0.02 0.02 0.02 0.03 -0.07 0.04 -0.20 0.02 -0.15 -0.06 0.03 -0.01 0.04 0.02 -0.02 0.02 0.06 0.03 0.00 -0.07 -0.28 0.05 -0.04 -0.03 0.08 0.03 0.03 -0.03 0.04 0.02 -0.06 0.02 -0.03 0.07 0.05 -0.01 0.07 0.05 0.01 -0.01 0.02 -0.03 0.07 -0.03 -0.17 -0.13 -0.07 0.05 -0.06 -0.00 -0.01 -0.00 -0.02 -0.04 -0.00 0.02 -0.09 0.12 0.02 -0.09 0.00 0.19 0.07 -0.03 0.18 0.09 -0.06 0.14 0.06 -0.01 -0.25 0.35 0.21 -0.07 0.30 0.38 -0.26 0.22 0.02 0.01 0.00 -0.01 0.02 -0.01 0.00 0.02 0.01 -0.02 -0.00 -0.04 -0.01 -0.01 -0.11 -0.07 -0.12 -0.11 0.10 0.05 -0.00 -0.04 0.01 0.01 0.03 0.00 0.00 0.00 0.09 0.04 0.01 0.22 0.41 0.01 0.03 -0.04 0.04 0.01 -0.02 -0.13 0.00 -0.00 -0.13 -0.02 -0.02 -0.04 -0.02 -0.02 -0.04 0.02 -0.01 -0.14 -0.02 -0.01 -0.04 0.15 0.30 0.20 -0.02 0.08 0.15 0.01 -0.01 -0.01 0.02 -0.03 -0.02 -0.07 -0.09 0.16 -0.04 0.09 0.12 0.26 0.09 -0.02 0.27 0.11 -0.10 0.17 0.07 0.02 -0.21 -0.01 -0.15 -0.17 -0.01 -0.12 -0.22 -0.04 -0.16 -0.06 0.00 0.00 -0.07 -0.00 -0.02 -0.05 0.00 0.01 -0.01 -0.08 -0.07 0.03 -0.12 -0.09 -0.12 -0.11 -0.05 -0.01 -0.08 -0.08 0.00 -0.02 -0.06 -0.02 0.00 -0.05 -0.05 -0.01 -0.02 0.10 0.21 0.18 0.04 -0.04 -0.06 0.09 -0.14 0.04 0.01 -0.13 0.08 0.03 -0.03 0.11 -0.01 -0.01 0.10 0.07 -0.11 0.00 0.04 -0.05 0.09 0.04 0.19 0.21 0.02 0.17 0.20 0.04 0.05 -0.01 0.09 0.11 0.00 -0.04 0.11 -0.18 -0.04 0.13 -0.03 -0.21 -0.06 0.02 -0.17 -0.13 0.05 -0.14 -0.03 -0.00 0.12 0.28 0.14 0.26 0.27 0.23 0.11 0.12 0.09 0.03 0.00 -0.01 0.06 -0.01 0.04 0.03 0.01 -0.05 -0.09 0.00 -0.01 -0.12 0.03 0.00 0.02 0.00 0.01 -0.16 0.05 0.04 -0.09 -0.06 -0.05 -0.10 -0.05 0.01 0.16 0.14 -0.09 -0.04 0.00 -0.04 0.01 -0.18 0.06 -0.00 0.00 -0.01 0.01 0.00 -0.02 0.07 -0.14 0.33 0.04 -0.11 0.32 -0.02 -0.01 -0.00 0.06 -0.19 0.31 0.01 -0.01 -0.03 -0.01 -0.02 -0.04 0.25 0.23 -0.16 0.26 0.17 -0.20 -0.04 -0.06 -0.04 -0.03 0.01 -0.02 0.06 0.04 -0.04 0.04 0.07 -0.02 0.06 0.04 -0.04 -0.05 -0.08 -0.05 -0.11 -0.07 -0.09 -0.05 -0.03 -0.03 0.12 0.01 -0.03 0.19 -0.05 0.08 0.17 0.03 -0.08 0.02 -0.03 -0.10 0.10 -0.08 -0.10 0.10 -0.06 -0.06 -0.09 0.00 -0.03 0.01 -0.01 -0.17 0.03 0.03 -0.09 -0.06 -0.02 0.01 0.11 0.09 -0.01 -0.06 -0.14 0.04 -0.09 0.42 0.14 -0.05 0.34 -0.00 -0.01 -0.04 0.11 -0.06 -0.01 0.10 -0.09 0.34 0.25 0.02 -0.06 0.08 0.09 0.07 0.02 0.08 0.04 0.01 -0.14 -0.10 0.07 -0.14 -0.04 0.10 -0.11 -0.12 0.06 -0.10 0.00 0.01 -0.02 -0.04 -0.09 -0.12 0.08 0.03 0.01 -0.03 -0.10 0.05 -0.02 0.06 -0.14 -0.02 -0.02 0.07 0.18 0.14 0.09 -0.01 0.04 0.10 -0.02 0.05 0.11 -0.00 0.08 0.01 0.01 0.02 0.00 0.01 0.02 -0.04 0.01 0.02 0.03 -0.00 0.00 0.01 0.02 0.03 0.00 0.01 0.00 -0.01 -0.04 0.02 0.13 0.04 -0.16 -0.20 -0.08 -0.03 0.03 -0.08 -0.05 -0.04 -0.08 -0.03 0.03 0.09 0.02 0.15 0.23 0.02 0.04 -0.07 -0.07 0.02 0.06 -0.01 0.31 0.10 -0.29 0.23 0.24 -0.27 0.00 -0.02 0.00 0.03 -0.02 -0.01 -0.29 0.01 -0.06 -0.28 0.22 -0.16 -0.03 0.00 0.06 0.01 -0.04 0.01 -0.03 -0.01 0.05 -0.03 -0.17 0.29 0.01 -0.06 0.08 -0.01 -0.09 0.05 -0.03 0.01 -0.03 -0.04 0.04 -0.02 -0.06 -0.01 -0.04 -0.01 -0.02 -0.01 -0.03 -0.01 -0.01 0.03 -0.02 -0.02 -0.02 -0.01 -0.00 -0.01 -0.04 -0.02 -0.00 -0.05 -0.03 0.15 -0.24 0.10 -0.02 -0.01 0.03 0.03 -0.07 -0.00 -0.04 0.12 0.03 -0.02 0.09 -0.03 0.11 0.02 -0.01 0.28 0.12 0.01 -0.04 0.08 0.07 0.06 -0.01 0.01 -0.02 -0.01 0.04 0.00 -0.02 0.04 0.13 -0.15 -0.08 0.23 -0.28 -0.20 -0.01 -0.05 0.00 0.00 -0.02 0.03 -0.01 0.08 0.33 0.01 0.07 0.20 -0.05 -0.01 0.34 0.04 0.03 -0.02 -0.01 0.01 -0.00 0.04 0.07 0.03 -0.18 0.08 -0.24 -0.13 0.03 -0.12 -0.12 0.11 -0.27 -0.03 -0.07 0.02 -0.12 -0.01 0.01 0.05 -0.06 -0.01 0.01 -0.06 -0.01 -0.02 -0.11 0.03 -0.02 -0.08 0.11 0.04 0.07 -0.05 -0.07 0.03 0.01 0.04 0.33 0.10 -0.02 0.16 -0.13 0.05 0.16 -0.14 -0.02 -0.18 -0.20 -0.12 -0.42 -0.19 -0.03 0.12 -0.08 -0.03 -0.11 -0.10 0.03 0.06 -0.05 0.12 0.12 -0.04 0.12 0.13 -0.08 -0.00 0.02 -0.08 0.04 0.16 0.26 0.05 0.18 0.15 -0.09 -0.05 -0.02 -0.12 0.01 -0.04 -0.12 -0.06 -0.02 0.10 0.01 0.13 0.10 0.03 0.09 0.11 0.06 0.03 -0.06 -0.01 0.06 -0.08 -0.09 -0.00 0.02 0.02 0.10 -0.01 -0.04 0.03 -0.09 0.01 0.03 0.04 -0.03 -0.00 0.06 -0.05 -0.01 -0.00 -0.07 0.06 -0.01 -0.05 0.10 -0.01 0.14 -0.04 -0.03 -0.07 0.11 -0.01 -0.22 -0.11 -0.05 0.08 -0.11 -0.03 0.02 -0.21 0.11 0.24 -0.03 0.33 0.47 -0.01 -0.01 0.01 -0.01 0.02 0.16 -0.06 -0.00 -0.05 0.08 0.03 -0.03 0.09 0.04 0.15 -0.02 -0.10 0.07 -0.01 -0.09 -0.22 -0.05 -0.07 -0.12 -0.02 -0.00 -0.08 -0.07 -0.05 -0.01 -0.08 -0.07 -0.07 -0.04 0.11 0.06 -0.02 0.10 0.03 0.03 0.11 0.07 -0.01 -0.09 -0.03 0.10 -0.15 0.10 0.04 -0.22 -0.09 0.16 -0.01 -0.04 -0.00 -0.06 -0.00 -0.00 0.12 -0.02 -0.04 -0.02 -0.03 0.01 -0.01 -0.06 -0.00 -0.00 -0.04 0.06 0.03 0.11 -0.01 0.06 -0.16 0.08 -0.16 0.11 0.04 0.01 -0.02 0.28 -0.14 0.01 0.36 0.02 -0.04 -0.13 0.22 0.06 -0.10 -0.03 0.05 0.18 0.00 -0.01 -0.07 0.23 -0.19 0.11 0.02 -0.22 0.11 0.02 0.09 -0.01 -0.10 0.01 -0.01 -0.20 0.25 -0.08 -0.22 0.20 0.03 0.10 -0.02 -0.03 0.06 0.01 0.09 0.11 0.05 -0.01 -0.10 0.08 -0.16 -0.16 -0.00 -0.03 -0.11 0.06 0.01 -0.08 -0.01 0.03 -0.13 -0.02 -0.07 -0.09 -0.01 0.01 -0.01 -0.05 -0.02 -0.04 -0.03 -0.02 0.07 -0.06 -0.01 -0.01 -0.04 -0.01 -0.01 -0.07 -0.02 -0.01 -0.05 0.03 0.02 0.11 -0.01 -0.04 0.22 -0.15 0.16 -0.07 -0.01 0.04 0.00 0.27 0.08 -0.01 0.24 0.09 0.06 -0.07 0.30 0.19 -0.05 -0.02 -0.01 0.26 0.03 0.03 -0.05 -0.15 0.23 -0.14 -0.12 0.22 -0.15 0.01 0.09 -0.01 -0.07 0.04 0.00 0.21 -0.02 -0.10 0.21 -0.05 -0.09 0.06 -0.05 -0.03 0.00 0.02 0.08 0.05 0.02 -0.01 -0.15 -0.08 0.10 -0.18 -0.01 -0.04 -0.15 -0.04 0.12 -0.11 -0.01 0.05 -0.16 0.03 -0.03 -0.17 -0.04 0.04 -0.00 -0.03 0.03 -0.06 0.01 0.03 0.04 -0.02 0.02 0.05 -0.04 -0.00 -0.00 -0.05 0.04 0.01 -0.07 0.01 0.04 -0.25 -0.15 0.01 -0.00 -0.00 -0.06 -0.01 -0.03 0.33 0.12 0.05 0.24 0.07 -0.03 -0.11 0.10 -0.04 -0.19 0.09 -0.05 0.05 0.02 0.03 -0.10 0.09 -0.08 0.01 -0.02 0.02 -0.07 -0.04 0.02 0.17 -0.17 -0.09 0.23 -0.05 -0.05 -0.04 -0.06 0.00 -0.03 -0.03 -0.07 -0.29 0.19 -0.07 -0.22 0.04 0.04 -0.09 0.21 -0.16 -0.18 -0.01 -0.07 -0.10 -0.03 -0.00 -0.20 -0.04 -0.20 0.10 -0.03 0.12 0.05 0.06 0.03 -0.10 -0.11 -0.11 0.01 0.05 -0.02 0.07 0.01 -0.02 -0.05 0.05 0.00 -0.05 0.07 0.01 0.00 0.07 -0.03 -0.01 0.09 -0.02 -0.14 0.08 0.06 -0.01 -0.01 -0.04 0.02 -0.04 0.08 0.32 0.07 -0.09 0.23 0.07 -0.09 0.20 -0.12 0.03 0.44 0.02 0.07 0.12 0.04 -0.15 0.17 -0.11 0.09 -0.00 -0.05 0.01 -0.05 -0.10 -0.00 -0.11 0.09 0.07 -0.11 0.11 0.07 -0.02 -0.00 0.07 -0.01 0.07 0.03 -0.09 -0.21 0.03 -0.12 -0.19 0.04 -0.13 -0.17 0.07 -0.12 -0.03 -0.06 -0.03 -0.04 -0.00 -0.13 -0.05 -0.22 -0.16 -0.00 -0.02 -0.14 -0.08 0.01 -0.01 0.06 0.13 -0.00 0.03 -0.02 0.05 -0.00 -0.02 -0.05 0.03 -0.01 -0.06 0.04 0.01 -0.00 0.03 -0.02 -0.01 -0.00 -0.11 0.03 -0.13 -0.13 -0.02 -0.01 -0.01 0.06 -0.04 0.06 -0.11 -0.06 -0.02 -0.06 -0.03 0.02 0.23 -0.10 0.00 0.54 0.06 0.05 -0.02 -0.02 -0.01 0.18 -0.10 0.07 -0.00 -0.02 -0.01 0.02 -0.02 -0.01 0.03 -0.16 -0.03 0.28 0.14 0.03 0.01 0.05 0.01 0.01 0.07 0.06 -0.04 0.20 -0.12 0.02 0.13 -0.17 -0.07 0.19 -0.12 0.05 -0.00 0.01 0.02 -0.00 -0.01 0.05 0.00 0.06 -0.13 -0.05 0.23 -0.20 -0.06 0.10 -0.23 -0.09 0.05 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.03 -0.02 0.06 0.00 0.00 0.00 -0.01 -0.02 0.02 -0.00 -0.01 0.00 0.01 -0.00 0.01 -0.02 -0.00 -0.00 0.14 0.15 0.01 -0.00 -0.00 0.00 -0.00 0.01 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 -0.02 -0.10 -0.05 0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.02 0.04 -0.00 -0.01 0.04 -0.03 0.06 -0.12 -0.09 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.03 -0.04 -0.01 -0.10 -0.05 0.43 0.14 0.83 0.00 -0.01 0.01 -0.02 0.01 0.02 0.02 -0.01 0.01 0.03 -0.01 -0.01 0.00 -0.01 0.00 -0.09 -0.01 -0.14 -0.03 0.04 -0.06 -0.01 -0.01 0.01 -0.00 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 -0.03 -0.01 -0.00 -0.01 -0.00 0.02 0.02 0.02 -0.01 0.00 -0.00 0.00 0.00 0.01 0.00 -0.07 -0.01 -0.02 0.74 0.63 -0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.01 0.01 0.00 -0.00 0.02 0.01 -0.01 0.02 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.02 0.01 -0.02 -0.00 0.06 0.02 0.08 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 -0.01 0.02 -0.00 0.01 -0.06 -0.06 0.14 -0.01 0.01 -0.02 0.01 0.04 0.02 -0.10 -0.06 -0.00 0.68 0.64 0.05 -0.01 0.03 -0.05 -0.04 -0.02 -0.02 -0.00 0.01 0.00 -0.00 0.01 0.01 -0.00 0.00 -0.00 0.02 0.03 0.01 0.02 0.02 0.01 0.01 -0.03 -0.02 -0.00 -0.01 0.01 0.00 -0.03 0.04 0.02 0.03 0.01 0.01 0.00 0.00 0.02 0.00 0.00 0.00 -0.01 -0.01 0.05 0.02 0.01 -0.01 -0.04 -0.15 -0.02 -0.01 -0.22 -0.02 -0.02 -0.02 0.09 0.18 0.28 -0.20 -0.12 0.12 0.21 0.09 -0.18 -0.11 -0.16 -0.30 -0.06 -0.17 -0.24 0.07 0.03 0.05 -0.10 -0.25 0.33 -0.01 -0.02 0.04 -0.01 0.04 0.06 0.02 0.05 0.06 0.03 -0.03 0.02 -0.07 0.01 -0.01 -0.13 0.03 0.03 0.02 -0.11 -0.07 0.00 -0.04 -0.02 0.04 0.32 0.10 0.02 0.02 0.01 -0.16 -0.17 -0.02 -0.00 0.01 -0.00 -0.00 0.02 -0.02 0.01 0.00 -0.01 -0.04 0.07 0.05 0.02 0.00 -0.01 -0.01 -0.00 -0.01 0.07 0.13 -0.24 -0.01 -0.05 -0.03 -0.01 -0.00 0.00 -0.00 -0.00 0.02 -0.01 -0.00 -0.01 -0.04 -0.05 0.02 0.19 -0.18 0.06 -0.10 0.06 -0.24 -0.02 0.30 0.05 -0.05 -0.27 0.20 -0.01 -0.37 0.08 0.03 0.07 -0.10 0.10 -0.11 0.18 -0.05 0.09 -0.06 0.01 0.02 0.01 0.06 -0.07 -0.14 -0.05 0.05 -0.04 0.09 -0.04 -0.00 -0.04 -0.12 0.14 -0.18 0.02 0.06 -0.00 0.01 0.01 -0.00 0.21 0.07 0.02 0.03 -0.03 0.14 0.21 0.02 -0.01 0.01 0.00 -0.01 -0.01 -0.07 0.00 -0.00 0.01 -0.03 0.03 0.06 0.04 0.00 -0.00 0.00 -0.03 -0.01 -0.12 0.09 -0.31 0.01 0.08 0.07 0.02 0.00 -0.01 -0.02 0.11 -0.07 -0.07 -0.05 0.09 -0.00 -0.01 -0.01 -0.02 -0.01 -0.02 0.02 -0.01 0.00 -0.02 -0.01 0.00 0.02 0.05 0.02 0.00 0.06 0.02 -0.02 -0.01 -0.02 -0.06 -0.32 0.52 -0.06 0.03 0.01 0.00 -0.01 -0.00 0.02 -0.00 -0.00 0.01 0.00 0.00 -0.01 0.00 -0.00 0.03 0.00 -0.00 0.04 0.03 -0.00 0.00 -0.00 -0.01 0.06 0.56 0.17 -0.00 -0.01 0.00 -0.03 0.00 0.02 0.00 -0.00 0.00 -0.00 -0.03 -0.07 0.00 0.00 -0.00 0.01 -0.01 -0.03 -0.03 0.01 0.02 -0.01 -0.01 -0.01 -0.01 0.19 -0.41 -0.01 0.01 0.01 -0.01 -0.00 0.01 0.02 -0.13 0.02 0.12 0.06 -0.07 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.01 -0.00 0.00 0.02 0.00 -0.03 0.03 -0.02 0.08 -0.07 0.36 -0.03 -0.06 0.09 0.01 -0.00 0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 -0.00 -0.02 0.00 0.08 -0.08 0.03 -0.01 -0.01 -0.00 -0.06 -0.02 0.08 0.00 -0.00 -0.00 0.01 0.10 0.03 -0.02 0.02 0.01 0.24 -0.24 -0.25 0.00 0.00 0.00 0.00 0.02 -0.00 -0.01 0.00 -0.01 -0.03 0.03 -0.00 0.10 -0.14 -0.11 -0.00 -0.00 -0.00 0.02 0.04 -0.06 -0.00 -0.02 -0.01 0.03 0.01 -0.01 -0.06 0.50 -0.04 -0.47 -0.23 0.22 -0.01 -0.01 0.01 -0.00 -0.01 0.01 0.00 0.00 -0.02 0.01 0.01 0.00 -0.01 -0.00 0.01 -0.06 0.01 -0.04 0.12 -0.09 0.48 0.03 0.03 -0.05 -0.02 0.01 0.00 0.00 -0.00 0.00 0.04 -0.01 -0.01 0.00 0.01 0.00 -0.06 0.06 -0.02 0.00 -0.02 0.02 0.07 0.03 -0.06 0.00 0.00 0.00 -0.03 -0.06 -0.02 -0.02 0.03 0.02 0.31 -0.35 -0.34 -0.00 -0.00 -0.00 -0.00 -0.01 -0.03 -0.00 0.00 -0.03 -0.04 0.07 -0.12 -0.08 -0.10 -0.03 0.00 0.00 -0.00 -0.01 -0.02 0.03 -0.00 -0.00 0.02 -0.02 0.00 0.03 0.04 -0.36 0.03 0.28 0.16 -0.30 -0.00 0.01 0.02 -0.00 -0.03 -0.01 0.00 0.03 -0.01 0.01 0.01 0.02 -0.02 -0.01 0.00 -0.01 -0.01 0.01 0.02 0.02 -0.01 0.01 -0.04 0.06 -0.01 -0.10 0.11 -0.02 0.01 0.01 0.02 0.13 0.19 0.02 -0.01 0.01 -0.20 0.15 -0.06 -0.21 0.10 -0.17 0.05 -0.11 -0.19 0.00 0.00 -0.00 -0.03 0.08 0.02 0.00 -0.00 -0.00 0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.01 0.00 -0.00 -0.04 0.05 0.08 0.04 0.03 -0.01 -0.01 0.00 -0.00 0.58 0.04 0.15 -0.05 -0.48 -0.32 -0.01 -0.00 -0.00 0.01 0.02 0.04 -0.01 -0.01 0.01 -0.01 0.02 -0.01 0.02 0.01 -0.01 0.01 0.00 0.02 -0.01 -0.02 -0.02 -0.02 -0.01 0.00 -0.01 -0.03 -0.02 0.02 0.01 -0.01 0.43 -0.02 -0.02 -0.31 0.24 -0.07 -0.01 0.01 0.00 0.06 -0.03 -0.07 -0.00 0.02 -0.01 0.28 -0.35 0.10 -0.06 -0.07 0.06 -0.09 0.19 0.34 -0.01 0.00 0.00 -0.14 0.01 0.01 0.00 0.00 -0.00 -0.01 0.00 0.00 0.00 0.00 0.01 -0.04 -0.27 -0.23 0.00 -0.00 -0.00 -0.03 0.03 0.07 0.04 0.02 -0.01 -0.00 0.00 0.00 0.22 0.02 0.05 -0.02 -0.20 -0.06 -0.00 0.00 0.01 -0.03 -0.07 -0.09 0.05 0.03 -0.03 0.00 -0.01 0.01 -0.03 0.00 0.01 -0.01 -0.00 -0.01 0.01 0.01 0.02 0.01 -0.00 -0.01 0.01 0.02 0.02 -0.02 -0.01 -0.02 0.49 0.00 -0.07 -0.34 0.04 0.18 0.00 -0.00 -0.01 0.04 0.08 0.12 0.03 -0.02 0.01 -0.24 0.24 -0.08 0.08 0.10 -0.08 0.15 -0.11 -0.25 -0.01 0.00 0.00 -0.16 -0.03 -0.00 0.00 -0.00 -0.00 -0.01 0.02 0.02 0.01 0.01 0.00 -0.04 -0.29 -0.21 -0.00 0.00 0.01 0.02 -0.00 -0.14 -0.10 -0.07 0.03 0.01 0.00 0.00 -0.17 0.02 -0.11 0.01 0.08 0.22 0.00 0.00 -0.01 0.04 0.12 0.12 -0.10 -0.05 0.06 0.06 0.08 0.06 -0.01 -0.00 -0.14 -0.08 0.15 0.05 0.07 -0.09 0.14 -0.01 -0.13 -0.10 0.08 -0.22 -0.17 0.14 0.11 -0.02 -0.05 -0.06 0.10 0.04 0.07 -0.09 -0.01 0.02 0.02 0.31 -0.18 -0.31 -0.01 -0.01 -0.00 -0.01 0.11 -0.02 -0.08 -0.29 0.32 0.02 -0.04 -0.07 0.01 -0.01 0.00 -0.16 0.11 0.05 -0.00 0.00 -0.00 -0.01 0.01 0.01 -0.01 0.01 0.01 0.03 0.23 -0.19 0.01 -0.01 0.00 -0.14 0.23 -0.08 -0.15 -0.12 0.03 0.00 -0.00 -0.01 -0.05 0.03 -0.09 -0.00 -0.02 0.15 0.01 0.00 -0.00 0.02 0.03 0.05 -0.02 -0.01 -0.01 -0.01 -0.01 0.07 -0.06 -0.11 0.01 -0.00 0.08 -0.05 0.11 0.00 0.07 -0.05 0.03 -0.11 -0.08 0.11 0.00 -0.09 -0.07 0.03 0.09 -0.03 0.05 -0.08 0.04 -0.00 0.01 -0.01 -0.01 -0.33 0.06 0.13 0.01 0.00 0.01 0.07 -0.16 0.04 0.00 0.15 -0.18 -0.02 0.06 0.13 -0.01 0.01 -0.00 0.28 0.06 0.00 0.00 0.00 0.00 -0.00 -0.04 -0.02 0.01 -0.00 -0.01 -0.04 -0.27 0.17 -0.01 0.00 -0.01 0.10 -0.22 0.31 0.31 0.22 -0.08 0.00 -0.01 0.00 -0.18 -0.06 0.03 0.03 0.26 -0.15 -0.01 -0.00 0.00 -0.06 -0.05 -0.12 0.03 0.02 0.00 0.00 -0.06 0.03 -0.08 -0.07 0.07 0.01 -0.02 -0.08 0.06 0.06 0.04 0.01 0.10 -0.08 -0.06 0.18 -0.03 -0.04 -0.01 -0.09 -0.16 0.06 -0.07 0.07 -0.00 -0.05 -0.01 -0.00 0.01 0.26 0.01 -0.00 -0.02 -0.00 -0.01 0.19 -0.17 0.06 0.09 -0.02 0.07 -0.01 0.13 0.19 0.02 -0.00 0.00 -0.32 -0.08 -0.01 0.01 -0.01 -0.00 -0.10 0.04 0.08 -0.00 -0.01 0.00 0.03 0.23 -0.15 0.01 0.00 0.02 -0.01 0.11 -0.36 -0.31 -0.19 0.09 -0.01 0.01 -0.01 0.16 0.06 -0.06 -0.04 -0.28 0.23 0.01 0.00 -0.00 0.03 0.05 0.05 -0.03 -0.02 0.02 0.19 -0.09 -0.04 -0.12 0.16 -0.03 -0.15 -0.17 -0.10 -0.07 0.09 0.20 0.29 -0.04 -0.05 0.25 -0.01 -0.09 0.09 0.03 0.09 -0.05 -0.02 0.04 -0.12 0.16 -0.10 -0.01 0.01 0.01 -0.16 -0.04 -0.06 -0.01 0.01 -0.00 0.06 -0.09 0.02 -0.03 -0.01 0.04 0.10 0.17 0.08 -0.00 0.00 -0.00 0.17 0.02 -0.00 -0.02 0.00 0.01 0.07 -0.06 -0.06 0.00 -0.00 -0.00 -0.03 -0.21 0.02 -0.01 -0.01 -0.01 -0.02 -0.06 0.35 0.29 0.14 -0.10 -0.01 -0.02 -0.01 0.16 -0.07 0.17 -0.00 -0.06 -0.28 -0.01 0.00 0.00 -0.05 -0.03 -0.11 0.00 0.01 -0.01 -0.02 -0.01 0.00 -0.01 -0.02 0.03 0.02 -0.01 -0.01 0.00 0.01 -0.02 -0.01 0.05 0.01 -0.05 0.04 -0.08 0.01 0.00 0.01 0.06 0.03 -0.06 0.03 0.06 -0.07 -0.01 0.01 -0.01 0.15 -0.16 -0.28 0.01 -0.02 0.01 -0.14 0.16 -0.04 -0.07 -0.23 0.21 0.12 -0.05 -0.15 0.01 -0.01 0.00 -0.26 -0.06 -0.00 0.00 -0.00 0.01 -0.03 -0.04 -0.00 -0.00 0.00 0.01 0.03 0.17 -0.16 -0.01 -0.01 -0.01 -0.03 -0.07 0.49 0.39 0.24 -0.10 0.01 0.00 0.00 0.02 0.06 -0.11 -0.00 -0.07 0.14 -0.01 -0.00 0.00 -0.04 -0.02 -0.07 -0.00 0.00 0.01 0.02 0.01 -0.01 0.01 0.02 -0.02 -0.02 0.01 0.01 -0.00 -0.02 0.02 0.01 -0.04 -0.00 0.05 -0.02 0.12 -0.05 -0.05 0.05 -0.01 0.05 -0.09 0.13 -0.19 0.12 -0.00 -0.01 -0.02 0.02 0.20 0.30 -0.00 0.02 -0.01 0.04 -0.17 0.03 0.06 0.24 -0.25 -0.15 -0.01 0.10 0.01 -0.01 -0.00 -0.34 -0.07 -0.01 -0.01 0.01 -0.00 0.07 -0.00 -0.04 -0.00 -0.01 -0.00 0.03 0.17 0.02 -0.01 -0.00 -0.00 0.08 -0.16 0.13 0.17 0.10 -0.05 0.00 0.01 0.01 -0.01 0.18 -0.33 -0.02 -0.14 0.37 -0.00 -0.00 0.01 -0.05 -0.06 -0.12 0.05 0.02 -0.02 0.00 -0.00 -0.00 -0.01 0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.01 0.00 0.01 -0.01 -0.00 0.00 -0.03 0.00 0.00 -0.00 0.55 0.01 -0.13 0.34 -0.04 -0.16 0.01 0.01 0.01 -0.22 -0.10 -0.13 -0.01 -0.00 0.00 0.03 0.05 0.00 -0.00 -0.06 0.08 -0.01 -0.01 -0.01 -0.03 -0.02 -0.00 0.09 -0.08 -0.03 0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.02 0.01 -0.00 0.01 0.11 0.39 0.00 0.00 0.00 0.01 0.02 -0.10 -0.08 -0.04 0.02 -0.01 -0.00 0.02 0.15 0.23 -0.38 -0.01 -0.04 -0.14 0.00 0.00 -0.00 0.01 0.01 0.03 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 -0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 -0.00 0.01 0.02 0.04 -0.02 -0.02 0.00 0.48 -0.18 0.21 0.25 -0.20 0.06 -0.01 -0.00 -0.00 0.12 0.03 0.04 -0.00 0.01 -0.00 0.01 -0.05 0.01 0.03 0.02 -0.01 -0.09 -0.04 0.02 -0.02 -0.00 -0.02 -0.12 0.24 0.07 -0.00 0.00 -0.00 0.01 0.00 -0.00 -0.01 0.00 0.00 0.05 0.35 -0.01 -0.00 -0.00 0.00 0.02 -0.03 0.01 0.03 0.01 -0.01 0.01 -0.00 -0.03 -0.13 -0.29 0.49 0.01 0.06 0.04 0.00 -0.00 0.00 -0.02 -0.02 -0.05 0.01 0.01 -0.01 0.00 -0.00 -0.01 -0.01 -0.01 0.01 0.01 -0.01 -0.01 0.00 0.00 -0.00 0.01 0.03 0.01 0.01 -0.04 -0.13 0.34 0.24 -0.06 0.08 0.03 -0.06 -0.01 -0.18 0.20 0.00 -0.02 -0.02 0.28 0.11 0.16 0.00 0.01 -0.01 0.02 -0.11 0.01 -0.24 -0.00 -0.14 -0.08 -0.01 0.06 -0.01 -0.01 0.01 0.20 -0.07 -0.02 -0.01 -0.02 -0.00 -0.05 0.01 0.04 -0.01 0.00 -0.01 0.00 0.05 -0.02 0.01 -0.01 -0.00 -0.33 0.44 0.23 -0.00 -0.08 -0.02 0.01 0.00 0.01 -0.13 0.06 -0.16 0.02 0.18 -0.09 0.00 0.00 0.00 -0.02 -0.02 -0.05 0.01 0.01 -0.02 0.00 0.00 -0.00 0.00 0.01 -0.01 -0.00 -0.01 -0.00 0.01 -0.00 0.01 -0.00 0.00 -0.01 0.03 0.08 0.20 -0.30 -0.21 0.03 0.06 0.05 -0.08 -0.10 -0.18 0.25 -0.03 0.00 0.01 0.35 -0.01 -0.05 0.01 0.01 -0.00 -0.03 -0.06 -0.00 0.01 -0.09 0.12 -0.14 -0.11 0.00 -0.02 -0.01 0.02 0.32 -0.11 -0.03 0.00 0.01 -0.00 0.04 0.01 -0.02 0.00 0.01 0.00 0.03 0.20 -0.32 0.00 0.01 0.00 0.16 -0.21 -0.12 0.03 0.03 0.00 -0.01 -0.00 0.02 0.05 0.10 -0.16 0.02 0.13 -0.33 0.00 -0.00 0.00 -0.04 -0.02 -0.10 0.01 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 0.01 -0.07 -0.03 -0.13 -0.04 -0.05 0.06 0.03 0.01 -0.02 0.04 0.04 -0.07 -0.00 -0.01 0.00 0.06 0.07 0.12 -0.02 -0.01 -0.01 0.12 -0.00 0.01 -0.09 0.06 -0.10 0.19 0.21 0.07 -0.00 -0.00 0.01 -0.00 -0.02 -0.00 0.00 0.01 0.01 0.04 -0.09 -0.06 -0.00 -0.01 0.00 0.03 0.17 -0.14 0.01 -0.01 -0.03 0.02 -0.06 0.12 -0.23 0.51 0.25 0.00 -0.00 0.01 -0.04 0.01 -0.04 0.02 0.10 -0.12 -0.01 -0.02 -0.03 0.21 0.10 0.51 0.01 -0.02 0.11 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 -0.00 0.00 0.00 0.01 -0.01 0.00 -0.00 -0.01 0.01 0.00 -0.05 -0.05 0.03 0.02 -0.02 0.03 -0.02 -0.16 0.18 -0.01 0.01 -0.02 0.33 -0.02 -0.09 -0.00 0.01 -0.01 0.01 -0.03 -0.00 0.08 -0.10 0.15 -0.08 -0.04 0.02 -0.01 0.01 -0.01 0.39 0.02 -0.02 0.00 0.00 0.00 0.03 -0.03 -0.03 -0.01 0.02 -0.02 -0.06 -0.29 0.37 0.00 -0.01 -0.01 -0.00 -0.02 0.08 -0.08 0.24 0.11 -0.02 0.01 -0.02 0.04 -0.03 0.08 -0.05 -0.29 0.44 -0.00 -0.01 -0.01 0.04 0.02 0.10 0.01 -0.00 0.04 -0.00 -0.01 0.01 -0.00 -0.00 -0.00 -0.00 0.02 0.01 -0.01 -0.00 -0.01 0.01 -0.02 0.02 -0.12 -0.09 -0.34 -0.07 -0.03 -0.03 0.07 0.00 -0.01 0.08 0.16 -0.23 -0.02 -0.00 0.00 0.33 0.14 0.19 -0.01 -0.02 0.01 -0.03 0.04 -0.00 0.02 0.09 -0.09 0.37 0.29 0.00 -0.02 -0.00 0.00 0.33 -0.03 -0.02 0.01 0.01 0.00 -0.08 0.02 0.05 -0.01 -0.01 0.00 0.01 0.10 -0.01 -0.01 0.01 0.02 0.11 -0.15 -0.08 0.24 -0.27 -0.18 -0.01 0.01 -0.01 -0.01 0.01 -0.00 -0.02 -0.07 0.12 -0.00 0.01 0.01 -0.02 -0.01 -0.04 -0.04 -0.00 -0.06 0.01 0.01 0.01 -0.01 -0.02 0.02 -0.01 0.02 0.01 -0.01 0.00 -0.03 0.02 -0.02 -0.03 0.21 0.18 0.67 -0.06 -0.05 0.01 0.04 -0.00 -0.00 0.07 0.32 -0.39 -0.01 -0.02 0.00 0.20 0.06 0.09 0.00 -0.01 0.01 0.02 0.10 -0.00 -0.03 0.05 -0.07 -0.01 -0.04 -0.04 -0.01 -0.00 0.00 0.15 -0.01 -0.01 -0.01 -0.01 -0.01 0.10 0.05 -0.03 -0.01 -0.02 0.01 -0.00 0.03 -0.01 0.01 -0.00 -0.00 -0.14 0.19 0.12 0.02 -0.02 -0.01 -0.00 0.00 -0.00 -0.02 -0.01 0.01 -0.01 -0.02 0.07 -0.00 -0.00 -0.00 0.04 0.01 0.09 0.00 0.00 -0.01 0.12 0.01 0.02 -0.12 -0.17 0.14 -0.03 0.21 0.10 -0.14 0.01 -0.20 0.25 -0.08 -0.06 0.31 -0.12 -0.12 0.23 0.15 0.03 0.02 0.01 -0.02 -0.07 -0.32 0.40 -0.01 0.02 0.00 -0.12 -0.07 -0.12 -0.01 0.02 -0.02 0.01 -0.10 -0.00 0.25 -0.03 0.16 0.03 0.09 0.05 -0.00 0.00 0.00 0.03 -0.02 -0.01 -0.01 0.00 0.00 0.04 -0.03 -0.04 0.01 0.01 -0.01 0.01 0.04 -0.06 -0.01 -0.00 -0.00 0.14 -0.21 -0.06 -0.04 0.15 0.06 -0.01 -0.00 0.00 0.08 0.02 0.00 -0.00 -0.03 -0.08 0.00 -0.00 -0.00 0.01 0.01 0.02 0.00 -0.00 0.03 -0.01 -0.00 0.00 0.01 0.01 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.03 0.06 0.20 -0.09 -0.05 -0.03 -0.01 -0.00 0.00 -0.02 -0.22 0.26 0.00 0.00 -0.01 -0.09 -0.06 -0.09 -0.02 0.00 -0.02 0.09 -0.05 0.01 0.02 -0.06 0.07 0.13 0.18 0.08 0.00 0.00 -0.00 -0.08 0.01 0.00 0.00 -0.00 -0.01 -0.02 0.06 0.04 0.00 0.01 -0.01 -0.00 -0.03 0.07 -0.00 0.01 0.01 -0.04 0.05 0.09 0.31 -0.37 -0.25 0.00 -0.00 0.00 0.01 0.00 0.00 0.00 0.01 -0.03 -0.02 0.00 -0.01 0.23 0.03 0.58 0.02 0.03 -0.11 -0.01 0.02 -0.02 0.00 0.00 0.00 0.00 -0.02 -0.01 0.01 -0.00 0.02 -0.03 0.02 0.00 0.07 -0.04 0.02 0.50 0.34 -0.03 0.03 0.01 -0.01 -0.03 0.09 -0.07 -0.01 0.00 0.00 -0.14 -0.01 -0.01 0.01 0.00 -0.00 0.05 0.03 0.00 0.33 0.10 0.04 -0.22 -0.19 -0.01 -0.01 -0.00 0.01 0.30 -0.03 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.01 0.03 0.17 -0.28 -0.03 0.00 0.00 0.14 -0.23 -0.03 0.10 -0.00 -0.05 -0.01 0.00 -0.01 0.08 0.01 0.01 -0.02 -0.12 0.10 -0.01 -0.00 -0.01 0.09 0.01 0.24 0.03 0.02 -0.03 -0.03 -0.01 0.02 0.02 0.02 -0.02 0.00 -0.01 -0.00 0.01 0.00 0.01 -0.03 -0.02 -0.01 0.01 0.11 0.31 0.17 0.11 -0.00 0.02 0.00 -0.01 -0.02 -0.17 0.20 0.00 -0.00 -0.00 -0.21 -0.06 -0.07 -0.01 -0.01 0.00 -0.09 -0.03 -0.01 0.23 0.03 0.07 0.51 0.42 0.03 -0.01 -0.00 0.00 0.13 -0.01 -0.01 -0.01 -0.01 -0.00 0.03 0.00 -0.01 0.01 0.00 -0.00 0.03 0.13 -0.11 -0.00 -0.01 -0.00 -0.07 0.09 0.03 -0.11 0.11 0.08 -0.01 0.00 -0.00 0.06 0.01 0.00 -0.01 -0.07 0.06 0.01 0.00 0.00 -0.12 -0.01 -0.31 -0.05 -0.03 0.06 -0.01 0.01 -0.01 0.00 0.00 -0.00 0.00 -0.01 -0.00 0.01 -0.00 0.01 -0.02 0.00 -0.00 0.07 0.01 0.16 0.33 0.23 -0.01 -0.04 -0.00 0.01 0.05 -0.01 -0.03 -0.03 -0.00 0.00 0.46 0.06 0.05 -0.00 -0.00 0.00 -0.01 0.01 -0.00 0.12 -0.02 0.08 0.11 0.09 0.00 0.02 0.00 -0.01 -0.34 0.03 0.01 -0.01 -0.01 -0.00 0.02 -0.00 -0.01 -0.01 0.01 -0.01 -0.05 -0.22 0.33 -0.02 0.00 0.00 0.18 -0.27 -0.10 0.04 0.07 -0.00 0.00 -0.01 0.01 0.00 0.00 -0.02 0.03 0.18 -0.32 -0.00 -0.00 -0.00 -0.01 0.00 -0.02 -0.01 -0.00 0.01 0.14 -0.22 0.67 0.05 0.11 -0.13 -0.01 -0.02 -0.06 -0.09 0.02 -0.16 -0.02 0.01 -0.04 -0.34 0.22 -0.09 0.13 0.09 -0.03 0.01 0.01 -0.04 -0.00 0.04 -0.04 -0.01 -0.00 -0.00 0.06 0.02 0.02 0.00 0.01 -0.00 0.04 -0.02 0.01 0.25 0.05 0.05 -0.24 -0.20 -0.01 0.00 0.01 0.01 -0.04 -0.03 -0.01 0.00 -0.01 0.00 -0.05 -0.01 0.02 -0.00 0.00 0.00 -0.00 -0.02 0.01 -0.00 -0.00 0.00 -0.02 0.02 0.04 0.02 0.00 -0.01 -0.00 -0.01 -0.00 -0.01 0.05 -0.08 0.01 0.08 -0.05 -0.00 -0.00 -0.00 0.02 0.00 0.06 0.02 0.01 -0.01 -0.07 -0.09 -0.06 0.01 0.01 -0.01 -0.00 0.04 0.02 0.01 0.00 0.02 0.02 -0.01 0.00 -0.16 0.05 -0.15 -0.15 -0.11 -0.00 -0.00 0.00 -0.01 0.01 0.04 -0.05 -0.03 -0.01 -0.01 0.08 0.05 0.08 0.00 0.00 -0.00 0.00 0.02 -0.00 0.75 0.18 0.13 -0.10 -0.09 -0.01 0.00 0.00 0.00 -0.07 -0.01 -0.00 0.01 0.00 0.00 -0.03 -0.01 0.01 -0.00 -0.00 -0.00 -0.01 -0.03 0.03 0.01 -0.01 -0.00 -0.22 0.30 0.20 0.01 0.01 0.00 -0.01 -0.00 0.00 0.11 0.01 0.01 0.01 0.04 -0.20 -0.00 -0.00 0.00 0.01 -0.00 0.02 0.01 0.00 -0.00 0.14 0.39 0.10 -0.03 -0.06 0.03 0.00 -0.13 -0.06 -0.02 -0.02 -0.02 -0.06 -0.01 0.01 0.16 -0.28 -0.19 -0.23 -0.16 0.02 -0.03 -0.00 0.02 0.01 0.01 -0.02 -0.02 -0.01 -0.01 0.04 0.05 0.08 -0.00 -0.00 -0.00 -0.02 0.02 -0.01 0.62 0.15 0.10 0.06 0.05 0.00 0.00 -0.01 -0.00 -0.05 0.04 0.01 0.01 0.01 0.00 0.02 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.01 0.03 0.01 -0.01 -0.00 -0.16 0.23 0.14 -0.00 0.01 0.01 -0.01 -0.01 0.00 0.06 0.03 -0.03 0.01 0.06 -0.12 0.00 0.00 0.00 -0.01 -0.00 -0.02 -0.00 -0.00 0.00 0.75 -0.29 -0.24 -0.04 -0.01 0.04 -0.04 0.09 0.05 -0.04 0.01 -0.01 -0.37 0.07 0.08 -0.09 -0.08 0.13 -0.04 -0.03 0.00 0.00 0.00 0.01 0.00 0.01 -0.01 -0.01 0.01 0.00 0.01 0.01 0.02 -0.00 -0.00 -0.01 -0.06 0.07 -0.03 0.22 0.01 0.02 0.12 0.05 0.05 -0.00 -0.00 -0.00 0.00 0.01 0.00 0.01 0.02 -0.01 0.02 0.01 -0.02 0.00 -0.00 0.00 0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.04 0.06 0.04 -0.00 0.01 0.00 -0.00 -0.00 -0.00 0.01 0.01 -0.00 -0.00 0.01 -0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.02 -0.01 -0.00 0.00 -0.05 -0.08 0.03 0.00 0.01 -0.01 0.01 0.01 -0.00 0.01 0.00 0.00 -0.03 0.06 -0.01 0.78 -0.59 -0.06 -0.11 -0.07 0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.02 0.03 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.05 0.01 0.01 0.05 0.05 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.00 0.01 0.00 0.05 0.00 -0.03 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.02 0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.07 0.02 0.01 0.00 -0.00 -0.00 -0.02 0.02 0.04 0.03 -0.04 -0.03 -0.32 0.38 -0.12 -0.01 -0.03 0.03 -0.22 0.20 0.55 -0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 0.06 0.05 -0.00 -0.00 0.00 -0.01 0.02 -0.05 0.04 0.03 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.03 0.01 -0.08 0.42 -0.04 0.30 0.14 -0.15 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.01 -0.01 -0.01 0.17 -0.20 0.68 0.00 -0.00 -0.00 -0.03 0.01 0.01 -0.00 0.00 -0.00 -0.00 0.01 0.01 0.01 -0.01 -0.01 -0.07 0.08 -0.03 0.00 -0.01 0.01 -0.06 0.04 0.12 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.01 -0.06 -0.27 0.40 0.34 0.00 -0.00 -0.00 0.00 0.03 0.03 0.00 0.00 -0.01 0.02 -0.05 0.08 -0.08 -0.02 0.02 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 -0.00 0.04 -0.19 0.01 -0.13 -0.06 0.07 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.01 0.00 0.06 -0.07 0.24 -0.00 -0.00 0.01 0.10 -0.04 -0.02 -0.00 -0.00 0.00 0.01 -0.02 -0.03 -0.02 0.02 0.02 0.20 -0.24 0.08 0.01 0.02 -0.03 0.16 -0.11 -0.36 0.00 0.00 0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.02 -0.10 0.14 0.12 -0.01 0.01 0.01 -0.01 -0.09 -0.08 -0.00 -0.01 0.01 -0.03 0.06 -0.12 0.09 0.10 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.02 -0.04 0.01 -0.12 0.56 -0.04 0.39 0.18 -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 0.01 -0.04 -0.01 -0.02 0.03 0.28 -0.10 -0.05 -0.00 0.00 -0.01 0.00 0.03 0.04 -0.00 -0.00 -0.00 -0.01 0.01 -0.00 0.01 -0.04 0.04 0.01 0.01 0.01 0.00 0.00 -0.00 0.00 -0.04 -0.01 -0.00 0.00 0.00 0.01 -0.02 -0.02 -0.01 0.02 0.02 -0.04 -0.23 -0.21 0.02 0.04 -0.04 0.12 -0.28 0.54 -0.47 -0.40 0.07 -0.00 -0.00 -0.00 0.04 0.01 0.00 0.00 0.03 0.02 -0.00 -0.01 0.00 -0.03 0.13 -0.03 0.09 0.04 -0.05 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 0.01 -0.02 -0.04 0.08 0.54 -0.20 -0.10 0.00 0.00 -0.01 -0.03 0.05 0.08 0.00 -0.01 -0.01 -0.07 0.09 -0.03 -0.02 -0.07 0.07 -0.04 0.05 0.13 0.00 0.01 -0.00 0.01 -0.10 -0.03 0.00 -0.00 -0.00 -0.01 0.01 0.01 -0.03 0.04 0.03 -0.08 -0.44 -0.40 -0.01 -0.02 0.02 -0.05 0.13 -0.26 0.23 0.19 -0.03 -0.01 -0.01 -0.00 0.09 0.02 0.01 0.01 0.09 0.05 0.00 0.01 -0.00 0.03 -0.12 0.02 -0.08 -0.04 0.04 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 -0.00 0.00 -0.00 0.02 -0.18 0.29 -0.14 0.06 0.02 0.00 -0.00 -0.01 -0.03 0.08 0.12 -0.00 0.00 0.00 0.02 -0.03 0.01 -0.05 -0.11 0.09 0.01 -0.02 -0.04 -0.00 0.03 -0.01 -0.02 -0.35 -0.11 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.01 0.02 0.13 0.10 0.00 0.00 -0.00 0.00 -0.01 0.01 -0.01 -0.01 0.00 -0.04 -0.03 -0.02 0.53 0.08 0.06 0.04 0.52 0.27 -0.00 -0.00 0.00 -0.00 0.02 -0.00 0.01 0.01 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.31 -0.49 0.02 -0.00 -0.01 0.00 0.00 -0.01 -0.03 0.06 0.09 -0.00 0.00 0.00 0.01 -0.01 0.00 -0.03 -0.08 0.07 0.00 -0.01 -0.01 -0.00 -0.05 0.02 0.04 0.59 0.19 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.02 -0.02 -0.00 -0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.00 -0.02 -0.02 -0.02 0.32 0.03 0.08 0.03 0.32 0.18 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 0.02 0.02 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.06 0.05 -0.02 0.01 0.01 -0.06 -0.19 0.33 0.53 -0.00 0.00 0.00 0.04 -0.04 0.01 -0.01 -0.47 0.50 0.02 -0.03 -0.07 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 0.01 0.07 0.03 -0.00 -0.00 0.00 0.00 -0.00 -0.02 0.01 0.01 -0.00 0.01 0.01 0.01 -0.19 -0.02 -0.02 -0.01 -0.19 -0.10 -0.00 -0.00 0.00 -0.00 0.01 0.00 0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.01 0.01 0.16 0.22 -0.11 0.16 -0.23 -0.10 -0.00 -0.00 -0.00 0.03 0.05 0.05 -0.00 0.01 0.00 0.00 -0.01 0.01 0.03 -0.04 0.02 -0.01 -0.00 0.07 0.03 -0.07 -0.06 -0.47 0.58 -0.42 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.01 0.01 -0.01 0.02 -0.02 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.03 -0.02 -0.01 0.04 -0.03 0.09 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 0.01 0.00 -0.01 -0.21 -0.03 0.09 0.01 -0.02 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 0.01 -0.01 -0.14 -0.18 0.09 -0.44 0.64 0.27 -0.00 -0.00 -0.00 0.01 0.02 0.02 -0.00 0.01 0.01 -0.00 0.03 -0.01 0.01 -0.02 0.01 -0.00 -0.00 0.03 0.07 -0.18 -0.15 -0.19 0.24 -0.18 0.00 0.00 -0.00 0.00 -0.00 0.00 0.03 -0.04 -0.02 0.03 -0.05 0.05 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.01 0.01 0.14 0.09 0.03 -0.08 0.05 -0.16 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.02 0.00 0.00 0.00 0.00 -0.00 -0.04 -0.01 0.02 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.02 -0.03 0.02 0.33 0.43 -0.21 -0.17 0.24 0.10 0.00 0.00 0.00 0.02 0.02 0.02 0.01 -0.03 -0.03 0.01 -0.09 0.04 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.19 0.48 0.42 -0.04 0.04 -0.04 0.00 -0.00 0.00 -0.00 0.01 -0.03 0.01 -0.01 -0.01 0.01 -0.01 0.00 0.00 -0.00 -0.00 -0.03 0.00 -0.00 0.01 -0.00 0.01 -0.04 -0.03 -0.01 -0.08 0.06 -0.19 -0.01 0.00 -0.00 -0.01 0.01 0.00 0.13 -0.02 -0.00 -0.01 -0.00 0.00 0.18 0.02 -0.07 -0.01 0.02 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.02 -0.01 0.10 -0.15 -0.06 -0.00 0.00 0.00 0.05 0.08 0.08 -0.01 0.01 0.01 -0.00 0.01 0.00 0.01 -0.01 0.00 0.01 -0.00 -0.00 0.08 -0.21 -0.19 -0.08 0.10 -0.08 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.01 0.01 0.00 -0.01 0.01 -0.01 -0.00 -0.01 -0.00 -0.02 0.00 -0.00 0.01 -0.01 0.02 0.04 0.02 0.02 -0.14 0.09 -0.31 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.06 0.01 0.00 -0.05 -0.01 0.02 0.76 0.11 -0.32 -0.05 0.07 0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.02 0.01 0.24 0.31 -0.15 -0.03 0.04 0.02 -0.01 -0.04 -0.04 -0.10 -0.14 -0.13 -0.00 -0.01 0.02 -0.03 0.35 -0.20 -0.00 0.01 -0.00 0.00 -0.00 -0.02 0.06 -0.16 -0.13 0.07 -0.09 0.07 0.00 0.01 -0.01 0.01 -0.07 0.26 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.03 0.02 0.01 0.61 -0.08 0.01 -0.01 -0.01 0.00 0.15 0.10 0.03 -0.03 0.02 -0.06 0.01 -0.00 0.00 0.01 -0.02 -0.01 -0.21 0.03 -0.00 0.00 0.00 -0.00 -0.06 -0.01 0.03 0.00 -0.00 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.02 0.03 -0.01 -0.31 -0.40 0.20 0.04 -0.06 -0.03 -0.01 -0.05 -0.04 -0.03 -0.02 -0.02 0.01 -0.02 -0.02 -0.00 0.02 -0.03 0.01 -0.01 0.01 0.00 -0.00 0.02 -0.13 0.34 0.30 -0.14 0.17 -0.13 0.00 0.01 -0.01 0.01 -0.06 0.21 -0.00 0.00 0.00 0.00 -0.00 0.01 -0.03 0.01 0.00 0.53 -0.07 0.01 0.01 0.01 -0.00 -0.16 -0.11 -0.03 0.02 -0.01 0.03 -0.00 0.00 0.00 0.01 -0.02 -0.01 0.00 0.00 -0.00 -0.01 -0.00 0.00 0.15 0.02 -0.06 -0.01 0.01 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.01 0.00 0.09 0.11 -0.05 -0.14 0.20 0.08 -0.00 -0.00 -0.00 0.03 0.05 0.05 -0.00 0.00 0.00 -0.00 -0.01 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.01 0.03 -0.06 -0.06 -0.00 0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.02 0.06 0.01 -0.01 -0.01 0.01 -0.02 0.01 -0.00 -0.00 -0.00 0.02 -0.00 -0.00 -0.01 0.02 -0.04 -0.15 -0.09 -0.04 0.34 -0.23 0.74 0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.08 0.01 -0.00 -0.02 -0.00 0.01 0.34 0.05 -0.15 -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 -0.03 -0.04 0.02 0.04 -0.05 -0.02 0.00 0.02 0.03 -0.06 -0.10 -0.09 0.00 -0.02 0.01 -0.02 0.23 -0.14 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.02 0.03 0.04 -0.03 0.04 -0.03 0.00 -0.01 0.03 -0.02 0.14 -0.50 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 0.01 0.00 0.17 -0.02 0.01 -0.03 -0.01 -0.01 0.41 0.27 0.06 0.06 -0.06 0.16 -0.03 -0.00 -0.00 -0.03 0.08 0.04 0.53 -0.07 0.01 -0.01 -0.00 0.00 0.11 0.01 -0.05 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.00 -0.07 -0.09 0.04 0.02 -0.02 -0.01 0.00 0.03 0.02 -0.04 -0.09 -0.08 0.01 -0.05 0.01 -0.04 0.57 -0.36 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.08 0.18 0.19 -0.05 0.06 -0.05 -0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 0.03 0.00 0.00 -0.45 0.06 0.00 -0.01 -0.00 -0.00 0.11 0.07 0.01 0.02 -0.01 0.04 0.03 -0.00 0.00 0.02 -0.04 -0.02 -0.43 0.05 -0.00 -0.00 -0.00 0.00 0.06 0.01 -0.03 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.02 -0.02 0.01 0.04 -0.06 -0.02 -0.00 -0.05 -0.05 0.11 0.17 0.16 0.00 0.00 -0.01 0.01 -0.11 0.06 -0.00 0.00 -0.00 -0.00 0.00 0.01 -0.04 0.08 0.07 0.01 -0.01 0.01 -0.00 0.01 -0.04 0.02 -0.18 0.62 -0.00 0.00 0.00 -0.00 0.01 -0.01 0.00 -0.01 -0.01 -0.16 0.02 -0.01 -0.04 -0.02 -0.01 0.52 0.34 0.08 0.03 -0.04 0.10 -0.01 0.00 0.00 0.00 -0.03 -0.02 0.18 -0.02 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.01 -0.01 0.00 0.01 0.02 0.31 0.54 0.51 0.00 -0.01 -0.00 -0.00 0.04 -0.03 -0.00 0.00 -0.00 -0.00 0.01 0.02 -0.02 0.06 0.06 0.05 -0.06 0.04 0.00 -0.01 0.02 -0.01 0.10 -0.33 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.03 -0.03 -0.03 0.22 -0.05 -0.01 -0.01 -0.01 -0.00 0.14 0.09 0.02 0.00 -0.00 0.01 0.02 -0.00 0.00 0.01 -0.01 -0.00 -0.35 0.04 -0.00 0.00 0.00 -0.00 -0.09 -0.01 0.04 0.01 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.01 -0.01 -0.02 0.03 0.01 -0.00 -0.02 -0.02 0.16 0.28 0.26 0.00 -0.02 0.02 -0.03 0.44 -0.27 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.03 -0.10 -0.07 0.03 -0.04 0.03 -0.00 0.01 -0.01 0.01 -0.06 0.21 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.02 -0.02 -0.08 0.00 -0.01 0.02 0.01 0.01 -0.35 -0.23 -0.05 -0.02 0.03 -0.06 -0.03 0.00 -0.00 -0.03 0.05 0.02 0.53 -0.06 0.01 0.00 0.00 -0.00 -0.06 -0.01 0.02 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.07 0.77 0.51 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 -0.05 -0.04 0.00 -0.04 0.05 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.06 -0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.02 0.01 0.07 -0.31 -0.16 0.05 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.01 0.00 0.00 -0.00 -0.00 0.02 0.29 0.19 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 0.02 0.01 -0.00 0.01 -0.00 -0.00 -0.02 -0.02 0.00 -0.04 0.09 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.02 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.01 0.00 0.00 -0.00 0.00 0.02 -0.05 -0.02 -0.18 0.81 0.41 -0.08 -0.01 -0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.02 -0.01 0.03 -0.04 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.02 0.03 -0.05 0.37 -0.47 0.80 -0.00 -0.00 -0.00 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 0.01 -0.02 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.04 0.03 0.22 0.00 -0.00 -0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.01 0.02 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.01 0.02 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.03 -0.05 -0.00 -0.06 -0.03 0.03 -0.42 0.87 0.05 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.02 -0.02 -0.00 0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 -0.06 -0.17 0.11 0.95 0.00 -0.00 -0.00 0.04 -0.05 0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 0.01 0.00 0.03 0.01 -0.02 0.10 -0.20 -0.01 5 9 9 9 8 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 8 1 1 8 1 1 8 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 5 9 9 9 8 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 8 1 1 8 1 1 8 1 1 11.00931 18.99840 18.99840 18.99840 15.99491 1.00783 1.00783 1.00783 1.00783 15.99491 1.00783 15.99491 1.00783 1.00783 1.00783 15.99491 1.00783 15.99491 1.00783 15.99491 1.00783 15.99491 1.00783 1.00783 15.99491 1.00783 1.00783 15.99491 1.00783 1.00783 229.09177 3483.81770 4704.58046 5654.61123 0.99838 0.05415 0.01744 -0.05329 0.9975 -0.04638 -0.01991 0.04538 0.99877 asymmetric 1 0.02486 0.01841 0.01532 0.51804 0.38361 0.31916 588950.0 41.33 59.14 62.47 76.22 80.74 89.56 92.58 103.68 116.92 125.12 193.08 203.52 219.64 232.63 253.47 262.41 275.07 279.20 294.68 302.12 310.86 317.89 335.17 341.86 374.26 399.00 416.80 502.05 532.29 588.26 591.28 615.81 643.39 663.21 679.16 722.67 727.44 739.61 740.71 770.56 778.00 844.53 872.61 895.77 967.21 1003.50 1028.58 1040.73 1049.19 1064.52 1098.76 1142.91 1168.89 1213.28 1296.29 1304.91 1370.12 1516.68 1795.31 2312.55 2335.08 2337.23 2371.84 2373.67 2384.80 2388.14 2406.33 4773.42 4809.86 4899.07 4920.89 4962.34 4981.31 5002.51 5035.44 5055.11 5072.85 5112.90 5127.61 5316.54 5331.17 5508.32 5508.71 5513.48 0.224319 0.250040 0.250984 0.168912 -1012.373110 -1012.347389 -1012.346445 -1012.428517 156.902 88.201 172.736 0.000 0.000 0.000 0.889 2.981 42.189 0.889 2.981 32.894 155.125 82.239 97.653 1 0.593 1.984 5.916 2 0.594 1.981 5.205 3 0.595 1.980 5.097 4 0.596 1.976 4.703 5 0.596 1.975 4.589 6 0.597 1.972 4.385 7 0.597 1.971 4.319 8 0.598 1.967 4.096 9 0.600 1.962 3.860 10 0.601 1.958 3.727 11 0.613 1.919 2.885 12 0.615 1.912 2.784 13 0.619 1.900 2.639 14 0.622 1.889 2.530 15 0.628 1.872 2.369 16 0.630 1.864 2.304 17 0.634 1.852 2.216 18 0.635 1.848 2.189 19 0.640 1.833 2.089 20 0.642 1.826 2.044 21 0.645 1.817 1.992 22 0.648 1.809 1.951 23 0.654 1.791 1.856 24 0.656 1.783 1.821 25 0.668 1.746 1.661 26 0.678 1.715 1.550 27 0.686 1.693 1.476 28 0.726 1.577 1.171 29 0.742 1.534 1.080 30 0.773 1.451 0.931 31 0.775 1.446 0.923 32 0.790 1.409 0.865 33 0.806 1.367 0.804 34 0.819 1.337 0.763 35 0.829 1.312 0.732 36 0.858 1.245 0.652 37 0.861 1.238 0.644 38 0.869 1.219 0.624 39 0.870 1.217 0.622 40 0.891 1.171 0.575 41 0.896 1.160 0.564 42 0.944 1.060 0.473 43 0.965 1.018 0.439 0.202332e-77 -77.693935 -178.896896 0.305950e+26 25.485650 58.682877 0.430786e-92 -92.365738 -212.679971 1 0.720832e+01 0.857834 1.975235 2 0.503318e+01 0.701842 1.616051 3 0.476390e+01 0.677963 1.561067 4 0.390106e+01 0.591183 1.361249 5 0.368136e+01 0.566008 1.303281 6 0.331665e+01 0.520700 1.198956 7 0.320766e+01 0.506188 1.165541 8 0.286121e+01 0.456550 1.051244 9 0.253381e+01 0.403775 0.929725 10 0.236548e+01 0.373919 0.860981 11 0.151750e+01 0.181130 0.417067 12 0.143690e+01 0.157428 0.362491 13 0.132722e+01 0.122942 0.283084 14 0.124971e+01 0.096809 0.222911 15 0.114156e+01 0.057499 0.132397 16 0.110033e+01 0.041523 0.095610 17 0.104640e+01 0.019698 0.045356 18 0.102982e+01 0.012760 0.029382 19 0.971741e+00 -0.012449 -0.028666 20 0.945876e+00 -0.024166 -0.055644 21 0.917014e+00 -0.037624 -0.086632 22 0.894919e+00 -0.048216 -0.111022 23 0.844375e+00 -0.073464 -0.169158 24 0.826147e+00 -0.082943 -0.190982 25 0.746637e+00 -0.126890 -0.292176 26 0.694261e+00 -0.158477 -0.364907 27 0.660244e+00 -0.180296 -0.415146 28 0.529102e+00 -0.276460 -0.636573 29 0.492119e+00 -0.307930 -0.709035 30 0.433088e+00 -0.363423 -0.836814 31 0.430200e+00 -0.366330 -0.843505 32 0.407724e+00 -0.389634 -0.897165 33 0.384363e+00 -0.415259 -0.956168 34 0.368697e+00 -0.433331 -0.997780 35 0.356719e+00 -0.447674 -1.030807 36 0.326553e+00 -0.486046 -1.119162 37 0.323452e+00 -0.490190 -1.128703 38 0.315712e+00 -0.500709 -1.152924 39 0.315020e+00 -0.501662 -1.155119 40 0.297063e+00 -0.527151 -1.213811 41 0.292794e+00 -0.533437 -1.228284 42 0.257785e+00 -0.588742 -1.355628 43 0.244556e+00 -0.611622 -1.408311 0.651398e+11 10.813847 24.899802 1 0.772564e+01 0.887934 2.044544 2 0.555795e+01 0.744915 1.715230 3 0.529007e+01 0.723461 1.665832 4 0.443298e+01 0.646695 1.489071 5 0.421516e+01 0.624814 1.438687 6 0.385413e+01 0.585926 1.349145 7 0.374639e+01 0.573613 1.320794 8 0.340457e+01 0.532062 1.225118 9 0.308267e+01 0.488928 1.125798 10 0.291775e+01 0.465047 1.070811 11 0.209775e+01 0.321755 0.740867 12 0.202141e+01 0.305655 0.703796 13 0.191828e+01 0.282911 0.651426 14 0.184602e+01 0.266237 0.613033 15 0.174626e+01 0.242109 0.557476 16 0.170860e+01 0.232642 0.535677 17 0.165972e+01 0.220035 0.506650 18 0.164478e+01 0.216108 0.497607 19 0.159283e+01 0.202170 0.465513 20 0.156990e+01 0.195871 0.451011 21 0.154447e+01 0.188779 0.434680 22 0.152512e+01 0.183305 0.422076 23 0.148131e+01 0.170646 0.392927 24 0.146567e+01 0.166036 0.382313 25 0.139859e+01 0.145691 0.335466 26 0.135557e+01 0.132122 0.304221 27 0.132820e+01 0.123265 0.283828 28 0.122798e+01 0.089190 0.205367 29 0.120156e+01 0.079744 0.183618 30 0.116149e+01 0.065014 0.149701 31 0.115960e+01 0.064308 0.148075 32 0.114517e+01 0.058868 0.135549 33 0.113066e+01 0.053333 0.122803 34 0.112124e+01 0.049698 0.114434 35 0.111421e+01 0.046965 0.108142 36 0.109719e+01 0.040282 0.092753 37 0.109550e+01 0.039613 0.091212 38 0.109133e+01 0.037957 0.087399 39 0.109096e+01 0.037810 0.087061 40 0.108159e+01 0.034063 0.078432 41 0.107942e+01 0.033191 0.076425 42 0.106254e+01 0.026346 0.060664 43 0.105660e+01 0.023912 0.055060 0.100000e+01 0.000000 0.000000 0.136291e+09 8.134468 18.730305 0.344616e+07 6.537335 15.052770 ter ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.2867 0.6940 -2.2079 5.7711 -124.5982 -117.6121 -93.0761 -9.8744 5.9061 -13.0007 -12.8361 -5.8500 18.6861 -9.8744 5.9061 -13.0007 -0.9939 -50.4488 -61.1112 -37.7969 35.4324 -27.4069 -18.0159 -10.6900 32.0713 -0.8245 -2540.2963 -1797.0527 -874.2521 -270.9682 37.3753 -45.6756 -54.3900 0.9787 -85.4250 -705.2252 -662.8939 -374.1555 -50.3155 14.3658 -20.4727 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1012.5974288 6.526E-9 1.792E-5 0.2243192 0.2500399 -1012.3473889 -1012.3464448 -1012.4285171 -3.5330024,-4.1043013,7.6373037,-1.2631686,15.4399804,-5.8552954 C01 [X(B1F3H17O9)] 2.2405269 0.2671015 0.2530103 2.4839519 0.1053454 -0.0436591 0.1375308 2.3803684 -0.0091483 -0.054993 0.0069152 2.2250908 -0.6634536 0.0190967 0.1752503 0.0162211 -0.7147005 -0.0209544 0.1875955 -0.029339 -1.3481306 -0.6464616 0.0535338 0.048873 0.0404228 -1.3196265 -0.2410641 0.0369071 -0.2643806 -0.6869172 -1.2207315 0.2490774 -0.2411972 0.2439243 -0.8422711 0.0758916 -0.2393392 0.0685734 -0.7174229 -1.5127453 -0.3299663 0.1021466 -0.3395139 -1.384266 0.0637046 0.1074263 0.1082872 -1.244936 0.5467385 0.0017076 -0.3170743 0.0123505 0.4096655 -0.0965726 -0.3058533 -0.0939153 0.8856238 0.4830263 0.2099054 0.0560707 0.1990512 0.8703164 0.2578688 0.0538149 0.2748258 0.4832491 0.449784 -0.0643967 -0.0753858 -0.0587071 0.5734459 0.1242437 -0.0470856 0.0483665 0.4241364 0.5617782 -0.2475491 -0.0836184 -0.2130425 0.5969476 0.1099239 -0.0767734 0.1160576 0.4780016 -1.2660016 -0.042519 0.1161628 -0.0280166 -1.06924 -0.1312324 0.1289283 -0.0822228 -1.0576487 0.4071307 0.0020002 0.0829704 0.0173672 0.3701017 0.0640563 0.0710081 0.0026667 0.8587063 -1.1932441 -0.0014143 -0.0200899 -0.0120321 -0.8081522 -0.1042855 -0.0121414 -0.0768254 -1.0597408 0.3982341 -0.0484538 -0.0012886 -0.0070131 0.2892867 0.0427158 -0.0148423 -0.0050856 0.4036946 0.4143546 -0.0153251 -0.0189802 -0.0260651 0.9937689 0.0597103 -0.0230121 0.096331 0.3485437 0.7415417 0.0801802 0.3538034 0.0679374 0.3456003 0.1070978 0.3788907 0.1310719 0.767219 -1.1207373 -0.0616323 -0.0307773 -0.0755756 -0.955093 0.1135327 -0.0363433 0.1013052 -0.9292524 0.4588249 -0.0374904 0.1281489 -0.0518417 0.4441729 -0.2034318 0.0992672 -0.1517735 0.7514938 -0.9134634 -0.1551496 0.1714619 -0.1819864 -0.9947405 -0.1819193 0.1823988 -0.1605416 -1.0289079 0.381078 0.0059351 -0.0549928 0.0419843 0.3489755 0.0740712 -0.0629162 0.0254583 0.3595565 -1.1616711 0.0314406 -0.001608 0.0400253 -0.87316 -0.0033511 -0.0028937 -0.0307591 -1.1715569 0.8528101 0.2141115 0.0006182 0.1736116 0.430361 -0.0049226 -0.0042186 -0.0118502 0.4354721 -1.1916441 -0.0348027 -0.0688353 -0.0195484 -1.1388548 -0.0713035 -0.0647157 -0.0652886 -0.9557069 0.7727322 -0.003336 -0.2613149 -0.0199528 0.4240586 0.0231644 -0.2233469 -0.000518 0.4852245 0.6590506 -0.0989415 0.2960886 -0.1002188 0.467117 -0.1161944 0.2544245 -0.107197 0.6179058 -1.0121834 -0.0603106 -0.0876877 -0.0811817 -0.8966412 0.0957299 -0.1022975 0.111591 -1.0730855 0.3930279 -0.0126079 0.0288638 -0.0864292 0.6086686 0.0231613 0.0072284 0.0209005 0.4284856 0.8535447 0.0772258 -0.0200954 0.1392495 0.403722 -0.0386888 0.0088218 -0.023037 0.4080571 -1.1240012 -0.0408443 -0.0522261 -0.031553 -0.8763894 0.2208125 -0.0474855 0.2408578 -0.8664792 0.7505813 0.2142882 -0.2128697 0.2319743 0.5496882 -0.1950058 -0.1931253 -0.1686345 0.4754686 0.4181485 -0.0091083 0.0312421 -0.0289724 0.36687 -0.0376101 -0.0053287 -0.0818402 0.3038558 121.676372|1.4806938|117.2400852|0.1482823|1.0422547|120.7139958 0.000024795 0.000038721 -0.000084333 -0.000012267 -0.000014818 0.000051828 -0.000001045 -0.000007104 0.000007432 0.000011005 0.000001914 0.000014751 -0.000056774 0.000008614 -0.000013116 0.000028082 -0.000018514 0.000003805 -0.000005286 -0.000014252 -0.000001258 0.000002374 0.000005595 0.000004193 0.000005732 -0.000011279 0.000002323 -0.000022820 -0.000016904 -0.000018075 0.000011289 0.000003924 -0.000004410 0.000011549 -0.000003026 -0.000016252 -0.000001430 -0.000002828 -0.000000080 0.000004583 0.000012133 0.000011047 -0.000004874 -0.000006110 0.000016144 0.000004319 -0.000001625 0.000002028 -0.000001235 0.000001015 -0.000004722 -0.000006450 0.000009740 -0.000003160 -0.000004908 0.000002877 -0.000000326 -0.000008881 -0.000005219 -0.000007326 0.000001060 0.000001679 0.000006925 -0.000028092 0.000014468 -0.000041106 0.000040499 0.000002102 0.000058999 0.000005805 -0.000002872 0.000008468 0.000004822 -0.000006420 -0.000000624 -0.000005469 0.000005015 0.000006506 0.000002585 0.000011753 0.000002711 -0.000001764 -0.000005707 -0.000004650 0.000003274 -0.000002251 0.000003213 -0.000000479 -0.000000621 -0.000000932 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0702,-1.6759,-.2493;-1.3119,-1.7736,1.1575;-.863,-2.9794,-.7656;-2.2717,-1.1631,-.8537;.0541,-.8112,-.4628;.4494,-.8765,-1.3602;1.6835,.284,-2.6344;-1.8631,-.2588,2.1302;.9386,1.1616,2.1979;-.1882,1.9552,-.3901;.0345,2.145,.5448;1.8962,-.2411,1.4484;2.1037,-1.0145,1.9871;-.1594,.9722,-.4254;1.2386,-.5441,.7764;-2.1638,.61,2.4451;-2.5457,1.0138,1.6388;1.3766,-.6236,-2.8688;.7663,-.5013,-3.6064;.3384,1.9079,2.3962;-.5392,1.4832,2.5028;2.1653,1.8623,-1.9538;1.3593,2.03,-1.4236;2.8338,1.5897,-1.289;-2.9637,1.5084,-.1288;-2.9035,.5918,-.4454;-2.057,1.8473,-.2757;3.9285,.9585,.0178;3.251,.5155,.5761;4.2452,1.6997,.5485; Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 84 C1[X(BF3H17O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj 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 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0702,-1.6759,-.2493;-1.3119,-1.7736,1.1575;-.863,-2.9794,-.7656;-2.2717,-1.1631,-.8537;.0541,-.8112,-.4628;.4494,-.8765,-1.3602;1.6835,.284,-2.6344;-1.8631,-.2588,2.1302;.9386,1.1616,2.1979;-.1882,1.9552,-.3901;.0345,2.145,.5448;1.8962,-.2411,1.4484;2.1037,-1.0145,1.9871;-.1594,.9722,-.4254;1.2386,-.5441,.7764;-2.1638,.61,2.4451;-2.5457,1.0138,1.6388;1.3766,-.6236,-2.8688;.7663,-.5013,-3.6064;.3384,1.9079,2.3962;-.5392,1.4832,2.5028;2.1653,1.8623,-1.9538;1.3593,2.03,-1.4236;2.8338,1.5897,-1.289;-2.9637,1.5084,-.1288;-2.9035,.5918,-.4454;-2.057,1.8473,-.2757;3.9285,.9585,.0178;3.251,.5155,.5761;4.2452,1.6997,.5485; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/acidity/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 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=41/1,2,3 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 acidity/ CONF21 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 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 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 401 A 388 A 388 604 401 61 61 1064.8759440370 30 30 30 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=141 Grimme-D3(BJ) -0.0336874359 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.430797 0.000000 1.417304 2.313893 0.000000 1.439444 2.310618 2.300261 0.000000 1.434278 2.327550 2.373597 2.384585 0.000000 2.045001 3.200888 2.549151 2.782685 0.982765 0.000000 4.136712 5.252116 4.541705 4.572655 2.927516 2.119780 0.000000 2.880773 1.882682 4.097292 3.144585 3.271715 4.232205 5.964371 0.000000 4.251489 3.842183 5.401523 5.002284 3.428344 4.129532 4.967490 3.141845 0.000000 3.739329 4.190687 4.994726 3.778929 2.777994 3.060453 3.366469 3.749488 2.932091 0.000000 4.055805 4.188461 5.364883 4.268255 3.123212 3.595847 4.035987 3.448502 2.125349 0.979571 0.000000 3.706741 3.567199 4.473641 4.849888 2.714931 3.222556 4.121884 3.820612 1.856455 3.542406 3.158422 0.000000 3.938558 3.595925 4.498857 5.218879 3.200631 3.736288 4.818787 4.040646 2.477408 4.441095 4.042785 0.965110 0.000000 2.805874 3.372460 4.028194 3.034026 1.796549 2.159191 2.957911 3.308930 2.850120 0.984078 1.534334 3.034573 3.858607 0.000000 2.768284 2.856935 3.567283 3.919567 1.734912 2.301768 3.537918 3.396261 2.240576 3.105330 2.955405 0.987827 1.560617 2.387016 0.000000 3.698789 2.839887 4.988458 3.746686 3.923596 4.849584 6.380363 0.971776 3.160706 3.708220 3.286324 4.266291 4.589152 3.519783 3.961430 0.000000 3.602299 3.086000 4.955669 3.320652 3.808701 4.640862 6.056289 1.525408 3.531904 3.249660 3.022206 4.619650 5.084496 3.155511 4.182304 0.979290 0.000000 3.735675 4.976086 3.871529 4.202585 2.751906 1.788722 0.986410 5.968073 5.389837 3.904222 4.595484 4.365145 4.925574 3.297841 3.648649 6.503326 6.195436 0.000000 4.002774 5.350946 4.106769 4.152724 3.238168 2.299314 1.550164 6.315132 6.040308 4.158209 4.977029 5.186090 5.774030 3.625874 4.408380 6.814789 6.385705 0.965111 0.000000 4.671863 4.220323 5.943621 5.177472 3.955790 4.677143 5.454650 3.100270 0.977965 2.836058 1.891167 2.818361 3.438606 3.014145 3.073504 2.819223 3.113046 5.933533 6.482239 0.000000 4.223174 3.607358 5.540918 4.611985 3.796104 4.633285 5.724353 2.219408 1.542727 2.952043 2.144944 3.164751 3.672735 2.996587 3.201648 1.845308 2.234443 6.079634 6.554727 0.980767 0.000000 5.088415 5.915296 5.833073 5.481840 3.718592 3.285997 1.785029 6.115971 4.385465 2.827106 3.295857 4.008956 4.879623 2.920958 3.755439 6.297551 5.984932 2.763924 3.205510 4.718274 5.226697 0.000000 4.584199 5.316492 5.519609 4.868841 3.270987 3.046269 2.149275 5.315246 3.747897 1.862441 2.375498 3.700641 4.632102 2.102794 3.388298 5.421803 5.065589 3.021663 3.394693 3.955842 4.395440 0.979116 0.000000 5.194758 5.872280 5.900586 5.816700 3.764779 3.431096 2.199528 6.096543 3.991677 3.173987 3.392194 3.424042 4.248240 3.175844 3.370935 6.314987 6.151603 3.085136 3.743994 4.461952 5.075969 0.981475 1.544704 0.000000 3.706679 3.892860 4.995883 2.853295 3.820876 4.342015 5.419714 3.072007 4.556462 2.823320 3.138162 5.400608 6.043214 2.870477 4.763536 2.841114 1.882498 5.557921 5.481378 4.176045 3.578269 5.455420 4.542794 5.912978 0.000000 2.922623 3.270688 4.125465 1.909307 3.273531 3.772862 5.091844 2.905093 4.698222 3.038895 3.467674 5.226574 5.793894 2.770450 4.465419 2.983711 2.156420 5.066420 4.965295 4.507462 3.882822 5.438899 4.604026 5.884211 0.971637 0.000000 3.658818 3.964798 4.996250 3.072910 3.399865 3.857062 4.690243 3.203277 3.944839 1.875354 2.266265 4.791758 5.533615 2.094992 4.205484 2.990778 2.144443 4.961708 4.957894 3.588949 3.186819 4.543489 3.608631 5.001265 0.979051 1.523725 0.000000 5.656676 6.018755 6.251381 6.610900 4.286476 4.167743 3.539575 6.283826 3.705958 4.255250 4.104702 2.759750 3.331849 4.111846 3.173150 6.567324 6.674273 4.165068 5.026467 4.409906 5.139128 2.795161 3.134704 1.817759 6.915638 6.857497 6.058194 0.000000 4.914877 5.137931 5.562367 5.946697 3.613826 3.679101 3.580174 5.400813 2.897483 3.851611 3.605869 1.780167 2.376608 3.583647 2.283123 5.729112 5.914363 4.083924 4.970029 3.706102 4.360528 3.064842 3.141864 2.192357 6.332894 6.239200 5.538413 0.983357 0.000000 6.347007 6.581536 7.050925 7.254868 4.989292 4.968718 4.324008 6.606723 3.734201 4.538898 4.234193 3.177224 3.744732 4.569268 3.758511 6.772032 6.911996 5.030412 5.849008 4.326749 5.172679 3.257928 3.510952 2.319583 7.243182 7.302033 6.357555 0.965081 1.546497 0.000000 BF3H17O9(1-) 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 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4711,-1.3051,-.5863;2.0586,-.3175,-1.4387;1.5758,-2.5697,-1.2177;2.265,-1.3596,.6132;.1125,-.9311,-.319;-.4425,-1.6566,.0436;-2.2488,-1.8754,1.1311;2.3101,1.4412,-.8157;-.6978,2.326,-1.0181;-.534,.9859,1.5847;-.5768,1.7968,1.0368;-1.3049,.7908,-1.8673;-1.1194,.6635,-2.8058;-.2541,.3001,.9369;-.7647,.1171,-1.3876;2.3825,2.2691,-.3121;2.4117,1.9578,.616;-1.7324,-2.6443,.792;-1.3874,-3.0838,1.5789;-.3393,2.9979,-.4045;.6268,2.8289,-.4078;-3.0342,-.3337,1.5703;-2.2228,.2052,1.6696;-3.4019,-.0514,.7052;2.2163,.996,2.2224;2.3794,.1448,1.7832;1.2414,1.0764,2.1819;-3.8929,.449,-.972;-2.997,.5944,-1.3504;-4.2945,1.3257,-.9342; 0.5180355 0.3836136 0.3191627 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= 388 RedAO= T EigKep= 1.35D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 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= 400 400 400 400 400 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.59742882381 -1012.59742882381 0.000000000006 -1012.59742882 2 1.009320770157e+03 -4.546633017008e+03 1.459861434076e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415248064 LenY= 1415086822 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. PT197.800S Tue Aug 1 19:03:18 2023 -24.63881 -24.63513 -24.63212 -19.12818 -19.12151 -19.12135 -19.11693 -19.11660 -19.11659 -19.11099 -19.10964 -19.10684 -6.84621 -1.18849 -1.14675 -1.14262 -1.02430 -1.01604 -1.01369 -1.00845 -1.00545 -1.00109 -0.99315 -0.99184 -0.98430 -0.56953 -0.54131 -0.53247 -0.52942 -0.52574 -0.52559 -0.52349 -0.51955 -0.51544 -0.51073 -0.49119 -0.48569 -0.43445 -0.42473 -0.41978 -0.41417 -0.40755 -0.40458 -0.40266 -0.40052 -0.39462 -0.39154 -0.38297 -0.37670 -0.37445 -0.36183 -0.34754 -0.32681 -0.32154 -0.32007 -0.31906 -0.31687 -0.31541 -0.31286 -0.31080 -0.30947 -0.00166 0.02547 0.02667 0.03126 0.05631 0.07247 0.07543 0.08517 0.09039 0.11193 0.11818 0.12460 0.12632 0.12899 0.13851 0.14052 0.14623 0.15900 0.16533 0.16691 0.16929 0.17605 0.18269 0.18678 0.19456 0.20022 0.20231 0.21359 0.21527 0.21788 0.22720 0.23166 0.23275 0.23691 0.24653 0.25256 0.25331 0.25627 0.26021 0.26495 0.26879 0.27128 0.27512 0.27585 0.28271 0.28732 0.28971 0.29260 0.29486 0.30155 0.30393 0.31915 0.32037 0.32519 0.34070 0.35474 0.36629 0.36887 0.37462 0.38272 0.39254 0.42878 0.43378 0.45399 0.46171 0.46993 0.47461 0.49150 0.49561 0.50408 0.51766 0.51921 0.52696 0.53558 0.53695 0.54957 0.55406 0.55919 0.56811 0.58549 0.58909 0.60214 0.60563 0.63146 0.63769 0.63953 0.65215 0.66490 0.67744 0.68503 0.69586 0.71953 0.74717 0.79506 0.93088 0.95626 0.97240 0.97778 0.98626 0.99416 0.99965 1.00783 1.01786 1.02784 1.03625 1.04228 1.04519 1.06113 1.06467 1.06671 1.07171 1.08516 1.09554 1.10575 1.11189 1.11476 1.12250 1.14240 1.14975 1.17463 1.19311 1.19574 1.24800 1.25414 1.25518 1.27408 1.28509 1.29220 1.29625 1.31162 1.31506 1.33064 1.33483 1.34072 1.35064 1.36047 1.36511 1.37213 1.38266 1.38521 1.39641 1.40057 1.40818 1.41830 1.42407 1.42885 1.44497 1.45784 1.46071 1.46427 1.46989 1.48043 1.49378 1.50346 1.52025 1.52258 1.53217 1.54614 1.55121 1.57171 1.59013 1.59113 1.61744 1.63821 1.65538 1.66251 1.66891 1.68030 1.71413 1.72467 1.73473 1.76838 1.77483 1.78313 1.80231 1.80867 1.83906 1.89139 1.99024 2.02944 2.03883 2.05019 2.09395 2.11536 2.15042 2.21695 2.23954 2.25830 2.28266 2.29255 2.29754 2.30816 2.33610 2.35647 2.37982 2.38815 2.40659 2.42170 2.44733 2.46553 2.53588 2.58546 2.61124 2.61909 2.65631 2.68449 2.69493 2.71256 2.72053 2.73050 2.74336 2.76076 2.77503 2.78310 2.81459 2.82541 2.85102 2.91419 3.07953 3.08174 3.09423 3.09811 3.10851 3.11053 3.11665 3.13283 3.13617 3.14211 3.14920 3.15129 3.16372 3.16413 3.18171 3.19092 3.20226 3.20965 3.23741 3.29537 3.32269 3.32679 3.33806 3.35833 3.36509 3.38974 3.40731 3.56196 3.66898 3.69541 3.71977 3.72575 3.75728 3.76035 3.76947 3.79576 3.81276 3.81559 3.83364 3.84310 3.85148 3.86302 3.89216 3.91141 3.91197 3.91849 3.92354 3.93709 3.94126 3.94222 3.95139 3.95881 3.97050 4.00688 4.10450 4.21682 4.24008 4.38891 4.65190 4.66245 5.01268 5.03262 5.04351 5.04611 5.05199 5.07027 5.08250 5.12969 5.19702 5.34440 5.37641 5.39263 5.41390 5.43125 5.44501 5.46301 5.49593 5.49747 5.64070 5.66387 5.67475 5.67999 5.68724 5.70662 5.74366 5.74466 5.76883 6.32080 6.34009 6.35890 6.39758 6.44413 6.45668 6.47995 6.61956 6.64591 14.56840 49.88832 49.89918 49.90905 49.91363 49.93174 49.93927 49.94707 49.97384 49.99755 66.83723 66.86315 66.86812 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 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1.094758 -0.494853 -0.457178 -0.497565 -1.017085 0.471761 0.403124 0.313718 0.389550 -0.807454 0.376743 -0.739071 0.332919 0.410813 0.421599 -0.710414 0.362032 -0.742850 0.313441 -0.800947 0.399594 -0.774147 0.378400 0.400572 -0.712722 0.318456 0.379093 -0.740318 0.411179 0.316853 -1.00000 -5.2867 0.6940 -2.2079 5.7711 -124.5982 -117.6121 -93.0761 -9.8744 5.9061 -13.0007 -12.8361 -5.8500 18.6861 -9.8744 5.9061 -13.0007 -0.9939 -50.4488 -61.1112 -37.7969 35.4325 -27.4069 -18.0159 -10.6900 32.0712 -0.8245 -2540.2961 -1797.0526 -874.2519 -270.9682 37.3753 -45.6756 -54.3899 0.9787 -85.4250 -705.2251 -662.8940 -374.1554 -50.3155 14.3658 -20.4727 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-248 LAMSABHI 01-Aug-2023 0 Wavefunction acidity/ CONF21 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.5974288 RMSD=6.377e-09 Dipole=2.2405272,0.2670996,0.2530101 Quadrupole=-3.5329978,-4.1043047,7.6373025,-1.2631665,15.4399799,-5.8552966 PG=C01 [X(B1F3H17O9)] 0 -1.070159514 -1.6758613159 -0.2493169357 0 -1.3119138445 -1.7735709377 1.1575191073 0 -0.8630157015 -2.9794170494 -0.7656361266 0 -2.2717471343 -1.1631240385 -0.8537067199 0 0.0541014542 -0.8112069658 -0.4627737493 0 0.4494089347 -0.8765007829 -1.3601564382 0 1.6835282609 0.284028352 -2.634358533 0 -1.8630736296 -0.2587558601 2.1301693944 0 0.938557233 1.1616192792 2.1979092012 0 -0.1882073596 1.9552441233 -0.3900864366 0 0.0345141836 2.1449593828 0.5447732896 0 1.8961758184 -0.2411037118 1.4484029521 0 2.1036840466 -1.0145223346 1.9871066199 0 -0.1593609367 0.9722244817 -0.4254264913 0 1.2386090461 -0.5440803565 0.7763818018 0 -2.1638095364 0.6099982324 2.4450869708 0 -2.5456776997 1.0138290074 1.6387953699 0 1.3765510507 -0.6236119541 -2.8687916742 0 0.7663048425 -0.5013460758 -3.6064159709 0 0.3384158397 1.9078817193 2.3962462055 0 -0.5391753324 1.4831538198 2.502751444 0 2.1652515056 1.8623443381 -1.9537779993 0 1.3593305131 2.0300039421 -1.4236361971 0 2.8338061792 1.5896699208 -1.2889648548 0 -2.96367389 1.5084058056 -0.1288224155 0 -2.9034908851 0.591771699 -0.4454272089 0 -2.0569513531 1.847275605 -0.2756626203 0 3.9285089813 0.9585196062 0.0177569708 0 3.2510440035 0.5154660895 0.5760899975 0 4.2452322584 1.6997302788 0.5484873516 Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 84 C1[X(BF3H17O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0702,-1.6759,-.2493;-1.3119,-1.7736,1.1575;-.863,-2.9794,-.7656;-2.2717,-1.1631,-.8537;.0541,-.8112,-.4628;.4494,-.8765,-1.3602;1.6835,.284,-2.6344;-1.8631,-.2588,2.1302;.9386,1.1616,2.1979;-.1882,1.9552,-.3901;.0345,2.145,.5448;1.8962,-.2411,1.4484;2.1037,-1.0145,1.9871;-.1594,.9722,-.4254;1.2386,-.5441,.7764;-2.1638,.61,2.4451;-2.5457,1.0138,1.6388;1.3766,-.6236,-2.8688;.7663,-.5013,-3.6064;.3384,1.9079,2.3962;-.5392,1.4832,2.5028;2.1653,1.8623,-1.9538;1.3593,2.03,-1.4236;2.8338,1.5897,-1.289;-2.9637,1.5084,-.1288;-2.9035,.5918,-.4454;-2.057,1.8473,-.2757;3.9285,.9585,.0178;3.251,.5155,.5761;4.2452,1.6997,.5485; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/acidity/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,163=2,172=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=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction acidity/ CONF21 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 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 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 401 A 388 A 388 604 401 61 61 1064.8759440370 30 30 30 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=141 Grimme-D3(BJ) -0.0336874359 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.430797 0.000000 1.417304 2.313893 0.000000 1.439444 2.310618 2.300261 0.000000 1.434278 2.327550 2.373597 2.384585 0.000000 2.045001 3.200888 2.549151 2.782685 0.982765 0.000000 4.136712 5.252116 4.541705 4.572655 2.927516 2.119780 0.000000 2.880773 1.882682 4.097292 3.144585 3.271715 4.232205 5.964371 0.000000 4.251489 3.842183 5.401523 5.002284 3.428344 4.129532 4.967490 3.141845 0.000000 3.739329 4.190687 4.994726 3.778929 2.777994 3.060453 3.366469 3.749488 2.932091 0.000000 4.055805 4.188461 5.364883 4.268255 3.123212 3.595847 4.035987 3.448502 2.125349 0.979571 0.000000 3.706741 3.567199 4.473641 4.849888 2.714931 3.222556 4.121884 3.820612 1.856455 3.542406 3.158422 0.000000 3.938558 3.595925 4.498857 5.218879 3.200631 3.736288 4.818787 4.040646 2.477408 4.441095 4.042785 0.965110 0.000000 2.805874 3.372460 4.028194 3.034026 1.796549 2.159191 2.957911 3.308930 2.850120 0.984078 1.534334 3.034573 3.858607 0.000000 2.768284 2.856935 3.567283 3.919567 1.734912 2.301768 3.537918 3.396261 2.240576 3.105330 2.955405 0.987827 1.560617 2.387016 0.000000 3.698789 2.839887 4.988458 3.746686 3.923596 4.849584 6.380363 0.971776 3.160706 3.708220 3.286324 4.266291 4.589152 3.519783 3.961430 0.000000 3.602299 3.086000 4.955669 3.320652 3.808701 4.640862 6.056289 1.525408 3.531904 3.249660 3.022206 4.619650 5.084496 3.155511 4.182304 0.979290 0.000000 3.735675 4.976086 3.871529 4.202585 2.751906 1.788722 0.986410 5.968073 5.389837 3.904222 4.595484 4.365145 4.925574 3.297841 3.648649 6.503326 6.195436 0.000000 4.002774 5.350946 4.106769 4.152724 3.238168 2.299314 1.550164 6.315132 6.040308 4.158209 4.977029 5.186090 5.774030 3.625874 4.408380 6.814789 6.385705 0.965111 0.000000 4.671863 4.220323 5.943621 5.177472 3.955790 4.677143 5.454650 3.100270 0.977965 2.836058 1.891167 2.818361 3.438606 3.014145 3.073504 2.819223 3.113046 5.933533 6.482239 0.000000 4.223174 3.607358 5.540918 4.611985 3.796104 4.633285 5.724353 2.219408 1.542727 2.952043 2.144944 3.164751 3.672735 2.996587 3.201648 1.845308 2.234443 6.079634 6.554727 0.980767 0.000000 5.088415 5.915296 5.833073 5.481840 3.718592 3.285997 1.785029 6.115971 4.385465 2.827106 3.295857 4.008956 4.879623 2.920958 3.755439 6.297551 5.984932 2.763924 3.205510 4.718274 5.226697 0.000000 4.584199 5.316492 5.519609 4.868841 3.270987 3.046269 2.149275 5.315246 3.747897 1.862441 2.375498 3.700641 4.632102 2.102794 3.388298 5.421803 5.065589 3.021663 3.394693 3.955842 4.395440 0.979116 0.000000 5.194758 5.872280 5.900586 5.816700 3.764779 3.431096 2.199528 6.096543 3.991677 3.173987 3.392194 3.424042 4.248240 3.175844 3.370935 6.314987 6.151603 3.085136 3.743994 4.461952 5.075969 0.981475 1.544704 0.000000 3.706679 3.892860 4.995883 2.853295 3.820876 4.342015 5.419714 3.072007 4.556462 2.823320 3.138162 5.400608 6.043214 2.870477 4.763536 2.841114 1.882498 5.557921 5.481378 4.176045 3.578269 5.455420 4.542794 5.912978 0.000000 2.922623 3.270688 4.125465 1.909307 3.273531 3.772862 5.091844 2.905093 4.698222 3.038895 3.467674 5.226574 5.793894 2.770450 4.465419 2.983711 2.156420 5.066420 4.965295 4.507462 3.882822 5.438899 4.604026 5.884211 0.971637 0.000000 3.658818 3.964798 4.996250 3.072910 3.399865 3.857062 4.690243 3.203277 3.944839 1.875354 2.266265 4.791758 5.533615 2.094992 4.205484 2.990778 2.144443 4.961708 4.957894 3.588949 3.186819 4.543489 3.608631 5.001265 0.979051 1.523725 0.000000 5.656676 6.018755 6.251381 6.610900 4.286476 4.167743 3.539575 6.283826 3.705958 4.255250 4.104702 2.759750 3.331849 4.111846 3.173150 6.567324 6.674273 4.165068 5.026467 4.409906 5.139128 2.795161 3.134704 1.817759 6.915638 6.857497 6.058194 0.000000 4.914877 5.137931 5.562367 5.946697 3.613826 3.679101 3.580174 5.400813 2.897483 3.851611 3.605869 1.780167 2.376608 3.583647 2.283123 5.729112 5.914363 4.083924 4.970029 3.706102 4.360528 3.064842 3.141864 2.192357 6.332894 6.239200 5.538413 0.983357 0.000000 6.347007 6.581536 7.050925 7.254868 4.989292 4.968718 4.324008 6.606723 3.734201 4.538898 4.234193 3.177224 3.744732 4.569268 3.758511 6.772032 6.911996 5.030412 5.849008 4.326749 5.172679 3.257928 3.510952 2.319583 7.243182 7.302033 6.357555 0.965081 1.546497 0.000000 BF3H17O9(1-) 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 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4711,-1.3051,-.5863;2.0586,-.3175,-1.4387;1.5758,-2.5697,-1.2177;2.265,-1.3596,.6132;.1125,-.9311,-.319;-.4425,-1.6566,.0436;-2.2488,-1.8754,1.1311;2.3101,1.4412,-.8157;-.6978,2.326,-1.0181;-.534,.9859,1.5847;-.5768,1.7968,1.0368;-1.3049,.7908,-1.8673;-1.1194,.6635,-2.8058;-.2541,.3001,.9369;-.7647,.1171,-1.3876;2.3825,2.2691,-.3121;2.4117,1.9578,.616;-1.7324,-2.6443,.792;-1.3874,-3.0838,1.5789;-.3393,2.9979,-.4045;.6268,2.8289,-.4078;-3.0342,-.3337,1.5703;-2.2228,.2052,1.6696;-3.4019,-.0514,.7052;2.2163,.996,2.2224;2.3794,.1448,1.7832;1.2414,1.0764,2.1819;-3.8929,.449,-.972;-2.997,.5944,-1.3504;-4.2945,1.3257,-.9342; 0.5180355 0.3836136 0.3191627 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= 388 RedAO= T EigKep= 1.35D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 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= 400 400 400 400 400 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.59742882381 -1012.59742882381 0.000000000004 -1012.59742882 2 1.009320770157e+03 -4.546633017008e+03 1.459861434076e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415248064 LenY= 1415086822 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. PT4103.300S Tue Aug 1 19:13:01 2023 -24.63881 -24.63513 -24.63212 -19.12818 -19.12151 -19.12135 -19.11693 -19.11660 -19.11659 -19.11099 -19.10964 -19.10684 -6.84621 -1.18849 -1.14675 -1.14262 -1.02430 -1.01604 -1.01369 -1.00845 -1.00545 -1.00109 -0.99315 -0.99184 -0.98430 -0.56953 -0.54131 -0.53247 -0.52942 -0.52574 -0.52559 -0.52349 -0.51955 -0.51544 -0.51073 -0.49119 -0.48569 -0.43445 -0.42473 -0.41978 -0.41417 -0.40755 -0.40458 -0.40266 -0.40052 -0.39462 -0.39154 -0.38297 -0.37670 -0.37445 -0.36183 -0.34754 -0.32681 -0.32154 -0.32007 -0.31906 -0.31687 -0.31541 -0.31286 -0.31080 -0.30947 -0.00166 0.02547 0.02667 0.03126 0.05631 0.07247 0.07543 0.08517 0.09039 0.11193 0.11818 0.12460 0.12632 0.12899 0.13851 0.14052 0.14623 0.15900 0.16533 0.16691 0.16929 0.17605 0.18269 0.18678 0.19456 0.20022 0.20231 0.21359 0.21527 0.21788 0.22720 0.23166 0.23275 0.23691 0.24653 0.25256 0.25331 0.25627 0.26021 0.26495 0.26879 0.27128 0.27512 0.27585 0.28271 0.28732 0.28971 0.29260 0.29486 0.30155 0.30393 0.31915 0.32037 0.32519 0.34070 0.35474 0.36629 0.36887 0.37462 0.38272 0.39254 0.42878 0.43378 0.45399 0.46171 0.46993 0.47461 0.49150 0.49561 0.50408 0.51766 0.51921 0.52696 0.53558 0.53695 0.54957 0.55406 0.55919 0.56811 0.58549 0.58909 0.60214 0.60563 0.63146 0.63769 0.63953 0.65215 0.66490 0.67744 0.68503 0.69586 0.71953 0.74717 0.79506 0.93088 0.95626 0.97240 0.97778 0.98626 0.99416 0.99965 1.00783 1.01786 1.02784 1.03625 1.04228 1.04519 1.06113 1.06467 1.06671 1.07171 1.08516 1.09554 1.10575 1.11189 1.11476 1.12250 1.14240 1.14975 1.17463 1.19311 1.19574 1.24800 1.25414 1.25518 1.27408 1.28509 1.29220 1.29625 1.31162 1.31506 1.33064 1.33483 1.34072 1.35064 1.36047 1.36511 1.37213 1.38266 1.38521 1.39641 1.40057 1.40818 1.41830 1.42407 1.42885 1.44497 1.45784 1.46071 1.46427 1.46989 1.48043 1.49378 1.50346 1.52025 1.52258 1.53217 1.54614 1.55121 1.57171 1.59013 1.59113 1.61744 1.63821 1.65538 1.66251 1.66891 1.68030 1.71413 1.72467 1.73473 1.76838 1.77483 1.78313 1.80231 1.80867 1.83906 1.89139 1.99024 2.02944 2.03883 2.05019 2.09395 2.11536 2.15042 2.21695 2.23954 2.25830 2.28266 2.29255 2.29754 2.30816 2.33610 2.35647 2.37982 2.38815 2.40659 2.42170 2.44733 2.46553 2.53588 2.58546 2.61124 2.61909 2.65631 2.68449 2.69493 2.71256 2.72053 2.73050 2.74336 2.76076 2.77503 2.78310 2.81459 2.82541 2.85102 2.91419 3.07953 3.08174 3.09423 3.09811 3.10851 3.11053 3.11665 3.13283 3.13617 3.14211 3.14920 3.15129 3.16372 3.16413 3.18171 3.19092 3.20226 3.20965 3.23741 3.29537 3.32269 3.32679 3.33806 3.35833 3.36509 3.38974 3.40731 3.56196 3.66898 3.69541 3.71977 3.72575 3.75728 3.76035 3.76947 3.79576 3.81276 3.81559 3.83364 3.84310 3.85148 3.86302 3.89216 3.91141 3.91197 3.91849 3.92354 3.93709 3.94126 3.94222 3.95139 3.95881 3.97050 4.00688 4.10450 4.21682 4.24008 4.38891 4.65190 4.66245 5.01268 5.03262 5.04351 5.04611 5.05199 5.07027 5.08250 5.12969 5.19702 5.34440 5.37641 5.39263 5.41390 5.43125 5.44501 5.46301 5.49593 5.49747 5.64070 5.66387 5.67475 5.67999 5.68724 5.70662 5.74366 5.74466 5.76883 6.32080 6.34009 6.35890 6.39758 6.44413 6.45668 6.47995 6.61956 6.64591 14.56840 49.88832 49.89918 49.90905 49.91363 49.93174 49.93927 49.94707 49.97384 49.99755 66.83723 66.86315 66.86812 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 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1.094758 -0.494853 -0.457178 -0.497565 -1.017085 0.471761 0.403124 0.313718 0.389550 -0.807454 0.376743 -0.739071 0.332919 0.410813 0.421599 -0.710414 0.362032 -0.742850 0.313441 -0.800947 0.399594 -0.774147 0.378400 0.400572 -0.712722 0.318456 0.379093 -0.740318 0.411179 0.316853 -1.00000 -5.2867 0.6940 -2.2079 5.7711 -124.5982 -117.6121 -93.0761 -9.8744 5.9061 -13.0007 -12.8361 -5.8500 18.6861 -9.8744 5.9061 -13.0007 -0.9939 -50.4488 -61.1112 -37.7969 35.4325 -27.4069 -18.0159 -10.6900 32.0712 -0.8245 -2540.2961 -1797.0526 -874.2519 -270.9682 37.3753 -45.6756 -54.3899 0.9787 -85.4250 -705.2251 -662.8940 -374.1554 -50.3155 14.3658 -20.4727 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-248 LAMSABHI 01-Aug-2023 0 Wavefunction acidity/ CONF21 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.5974288 RMSD=6.377e-09 Dipole=2.2405272,0.2670996,0.2530101 Quadrupole=-3.5329978,-4.1043047,7.6373025,-1.2631665,15.4399799,-5.8552966 PG=C01 [X(B1F3H17O9)] 0 -1.070159514 -1.6758613159 -0.2493169357 0 -1.3119138445 -1.7735709377 1.1575191073 0 -0.8630157015 -2.9794170494 -0.7656361266 0 -2.2717471343 -1.1631240385 -0.8537067199 0 0.0541014542 -0.8112069658 -0.4627737493 0 0.4494089347 -0.8765007829 -1.3601564382 0 1.6835282609 0.284028352 -2.634358533 0 -1.8630736296 -0.2587558601 2.1301693944 0 0.938557233 1.1616192792 2.1979092012 0 -0.1882073596 1.9552441233 -0.3900864366 0 0.0345141836 2.1449593828 0.5447732896 0 1.8961758184 -0.2411037118 1.4484029521 0 2.1036840466 -1.0145223346 1.9871066199 0 -0.1593609367 0.9722244817 -0.4254264913 0 1.2386090461 -0.5440803565 0.7763818018 0 -2.1638095364 0.6099982324 2.4450869708 0 -2.5456776997 1.0138290074 1.6387953699 0 1.3765510507 -0.6236119541 -2.8687916742 0 0.7663048425 -0.5013460758 -3.6064159709 0 0.3384158397 1.9078817193 2.3962462055 0 -0.5391753324 1.4831538198 2.502751444 0 2.1652515056 1.8623443381 -1.9537779993 0 1.3593305131 2.0300039421 -1.4236361971 0 2.8338061792 1.5896699208 -1.2889648548 0 -2.96367389 1.5084058056 -0.1288224155 0 -2.9034908851 0.591771699 -0.4454272089 0 -2.0569513531 1.847275605 -0.2756626203 0 3.9285089813 0.9585196062 0.0177569708 0 3.2510440035 0.5154660895 0.5760899975 0 4.2452322584 1.6997302788 0.5484873516 Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 84 C1[X(BF3H17O9)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj 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 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0702,-1.6759,-.2493;-1.3119,-1.7736,1.1575;-.863,-2.9794,-.7656;-2.2717,-1.1631,-.8537;.0541,-.8112,-.4628;.4494,-.8765,-1.3602;1.6835,.284,-2.6344;-1.8631,-.2588,2.1302;.9386,1.1616,2.1979;-.1882,1.9552,-.3901;.0345,2.145,.5448;1.8962,-.2411,1.4484;2.1037,-1.0145,1.9871;-.1594,.9722,-.4254;1.2386,-.5441,.7764;-2.1638,.61,2.4451;-2.5457,1.0138,1.6388;1.3766,-.6236,-2.8688;.7663,-.5013,-3.6064;.3384,1.9079,2.3962;-.5392,1.4832,2.5028;2.1653,1.8623,-1.9538;1.3593,2.03,-1.4236;2.8338,1.5897,-1.289;-2.9637,1.5084,-.1288;-2.9035,.5918,-.4454;-2.057,1.8473,-.2757;3.9285,.9585,.0178;3.251,.5155,.5761;4.2452,1.6997,.5485; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/acidity/ #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 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=41/1,2,3 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 acidity/ CONF21 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 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 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 738 A 660 A 660 941 738 61 61 1064.8759440370 30 30 30 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=141 Grimme-D3(BJ) -0.0336874359 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.430797 0.000000 1.417304 2.313893 0.000000 1.439444 2.310618 2.300261 0.000000 1.434278 2.327550 2.373597 2.384585 0.000000 2.045001 3.200888 2.549151 2.782685 0.982765 0.000000 4.136712 5.252116 4.541705 4.572655 2.927516 2.119780 0.000000 2.880773 1.882682 4.097292 3.144585 3.271715 4.232205 5.964371 0.000000 4.251489 3.842183 5.401523 5.002284 3.428344 4.129532 4.967490 3.141845 0.000000 3.739329 4.190687 4.994726 3.778929 2.777994 3.060453 3.366469 3.749488 2.932091 0.000000 4.055805 4.188461 5.364883 4.268255 3.123212 3.595847 4.035987 3.448502 2.125349 0.979571 0.000000 3.706741 3.567199 4.473641 4.849888 2.714931 3.222556 4.121884 3.820612 1.856455 3.542406 3.158422 0.000000 3.938558 3.595925 4.498857 5.218879 3.200631 3.736288 4.818787 4.040646 2.477408 4.441095 4.042785 0.965110 0.000000 2.805874 3.372460 4.028194 3.034026 1.796549 2.159191 2.957911 3.308930 2.850120 0.984078 1.534334 3.034573 3.858607 0.000000 2.768284 2.856935 3.567283 3.919567 1.734912 2.301768 3.537918 3.396261 2.240576 3.105330 2.955405 0.987827 1.560617 2.387016 0.000000 3.698789 2.839887 4.988458 3.746686 3.923596 4.849584 6.380363 0.971776 3.160706 3.708220 3.286324 4.266291 4.589152 3.519783 3.961430 0.000000 3.602299 3.086000 4.955669 3.320652 3.808701 4.640862 6.056289 1.525408 3.531904 3.249660 3.022206 4.619650 5.084496 3.155511 4.182304 0.979290 0.000000 3.735675 4.976086 3.871529 4.202585 2.751906 1.788722 0.986410 5.968073 5.389837 3.904222 4.595484 4.365145 4.925574 3.297841 3.648649 6.503326 6.195436 0.000000 4.002774 5.350946 4.106769 4.152724 3.238168 2.299314 1.550164 6.315132 6.040308 4.158209 4.977029 5.186090 5.774030 3.625874 4.408380 6.814789 6.385705 0.965111 0.000000 4.671863 4.220323 5.943621 5.177472 3.955790 4.677143 5.454650 3.100270 0.977965 2.836058 1.891167 2.818361 3.438606 3.014145 3.073504 2.819223 3.113046 5.933533 6.482239 0.000000 4.223174 3.607358 5.540918 4.611985 3.796104 4.633285 5.724353 2.219408 1.542727 2.952043 2.144944 3.164751 3.672735 2.996587 3.201648 1.845308 2.234443 6.079634 6.554727 0.980767 0.000000 5.088415 5.915296 5.833073 5.481840 3.718592 3.285997 1.785029 6.115971 4.385465 2.827106 3.295857 4.008956 4.879623 2.920958 3.755439 6.297551 5.984932 2.763924 3.205510 4.718274 5.226697 0.000000 4.584199 5.316492 5.519609 4.868841 3.270987 3.046269 2.149275 5.315246 3.747897 1.862441 2.375498 3.700641 4.632102 2.102794 3.388298 5.421803 5.065589 3.021663 3.394693 3.955842 4.395440 0.979116 0.000000 5.194758 5.872280 5.900586 5.816700 3.764779 3.431096 2.199528 6.096543 3.991677 3.173987 3.392194 3.424042 4.248240 3.175844 3.370935 6.314987 6.151603 3.085136 3.743994 4.461952 5.075969 0.981475 1.544704 0.000000 3.706679 3.892860 4.995883 2.853295 3.820876 4.342015 5.419714 3.072007 4.556462 2.823320 3.138162 5.400608 6.043214 2.870477 4.763536 2.841114 1.882498 5.557921 5.481378 4.176045 3.578269 5.455420 4.542794 5.912978 0.000000 2.922623 3.270688 4.125465 1.909307 3.273531 3.772862 5.091844 2.905093 4.698222 3.038895 3.467674 5.226574 5.793894 2.770450 4.465419 2.983711 2.156420 5.066420 4.965295 4.507462 3.882822 5.438899 4.604026 5.884211 0.971637 0.000000 3.658818 3.964798 4.996250 3.072910 3.399865 3.857062 4.690243 3.203277 3.944839 1.875354 2.266265 4.791758 5.533615 2.094992 4.205484 2.990778 2.144443 4.961708 4.957894 3.588949 3.186819 4.543489 3.608631 5.001265 0.979051 1.523725 0.000000 5.656676 6.018755 6.251381 6.610900 4.286476 4.167743 3.539575 6.283826 3.705958 4.255250 4.104702 2.759750 3.331849 4.111846 3.173150 6.567324 6.674273 4.165068 5.026467 4.409906 5.139128 2.795161 3.134704 1.817759 6.915638 6.857497 6.058194 0.000000 4.914877 5.137931 5.562367 5.946697 3.613826 3.679101 3.580174 5.400813 2.897483 3.851611 3.605869 1.780167 2.376608 3.583647 2.283123 5.729112 5.914363 4.083924 4.970029 3.706102 4.360528 3.064842 3.141864 2.192357 6.332894 6.239200 5.538413 0.983357 0.000000 6.347007 6.581536 7.050925 7.254868 4.989292 4.968718 4.324008 6.606723 3.734201 4.538898 4.234193 3.177224 3.744732 4.569268 3.758511 6.772032 6.911996 5.030412 5.849008 4.326749 5.172679 3.257928 3.510952 2.319583 7.243182 7.302033 6.357555 0.965081 1.546497 0.000000 BF3H17O9(1-) 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 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4711,-1.3051,-.5863;2.0586,-.3175,-1.4387;1.5758,-2.5697,-1.2177;2.265,-1.3596,.6132;.1125,-.9311,-.319;-.4425,-1.6566,.0436;-2.2488,-1.8754,1.1311;2.3101,1.4412,-.8157;-.6978,2.326,-1.0181;-.534,.9859,1.5847;-.5768,1.7968,1.0368;-1.3049,.7908,-1.8673;-1.1194,.6635,-2.8058;-.2541,.3001,.9369;-.7647,.1171,-1.3876;2.3825,2.2691,-.3121;2.4117,1.9578,.616;-1.7324,-2.6443,.792;-1.3874,-3.0838,1.5789;-.3393,2.9979,-.4045;.6268,2.8289,-.4078;-3.0342,-.3337,1.5703;-2.2228,.2052,1.6696;-3.4019,-.0514,.7052;2.2163,.996,2.2224;2.3794,.1448,1.7832;1.2414,1.0764,2.1819;-3.8929,.449,-.972;-2.997,.5944,-1.3504;-4.2945,1.3257,-.9342; 0.5180355 0.3836136 0.3191627 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 660 RedAO= T EigKep= 4.09D-05 NBF= 660 NBsUse= 660 1.00D-06 EigRej= -1.00D+00 NBFU= 660 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= 731 731 731 731 731 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.60394845639 -1012.64265905668 -0.038710600288 -1012.64284217710 -0.000183120420 -1012.64299717559 -0.000154998490 -1012.64300774497 -0.000010569381 -1012.64300875294 -0.000001007977 -1012.64300878622 -0.000000033278 -1012.64300880112 -0.000000014898 -1012.64300880114 -0.000000000017 -1012.64300880 9 1.009188295734e+03 -4.547071622888e+03 1.460386934402e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414475332 LenY= 1413929950 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. PT2829.500S Tue Aug 1 19:18:56 2023 -24.63689 -24.63323 -24.63034 -19.12777 -19.12135 -19.12096 -19.11632 -19.11628 -19.11612 -19.11074 -19.10939 -19.10478 -6.83612 -1.18482 -1.14385 -1.13972 -1.02303 -1.01472 -1.01239 -1.00718 -1.00401 -0.99966 -0.99151 -0.99030 -0.98241 -0.56623 -0.53998 -0.53071 -0.52803 -0.52421 -0.52404 -0.52192 -0.51809 -0.51403 -0.50852 -0.48839 -0.48283 -0.43343 -0.42454 -0.41919 -0.41360 -0.40710 -0.40422 -0.40239 -0.40013 -0.39422 -0.39144 -0.38265 -0.37624 -0.37379 -0.36098 -0.34638 -0.32684 -0.32156 -0.32009 -0.31914 -0.31690 -0.31540 -0.31283 -0.31024 -0.30952 -0.00237 0.02478 0.02603 0.03071 0.05499 0.07167 0.07267 0.08323 0.08911 0.10989 0.11599 0.12228 0.12407 0.12750 0.13616 0.13723 0.14344 0.15617 0.16209 0.16416 0.16605 0.17362 0.17859 0.18442 0.19146 0.19571 0.19634 0.20795 0.21060 0.21311 0.22057 0.22605 0.22798 0.23193 0.23469 0.24585 0.24782 0.25274 0.25478 0.25741 0.26212 0.26812 0.26893 0.27259 0.27301 0.27624 0.28225 0.28561 0.28585 0.29073 0.29201 0.29541 0.30924 0.31181 0.32825 0.33818 0.34836 0.35106 0.36273 0.37143 0.38874 0.41422 0.41854 0.42498 0.43157 0.44019 0.44533 0.45240 0.46408 0.46718 0.47262 0.48334 0.49297 0.50027 0.50506 0.51015 0.51973 0.53143 0.53260 0.53899 0.54482 0.55299 0.55745 0.56249 0.57509 0.58316 0.58423 0.59262 0.60754 0.61576 0.61947 0.62920 0.63421 0.64017 0.64852 0.65790 0.66544 0.67332 0.67627 0.68000 0.68617 0.69782 0.71653 0.72710 0.72909 0.74696 0.75422 0.75953 0.77433 0.77934 0.79119 0.79358 0.79755 0.80634 0.82415 0.83784 0.84274 0.84599 0.85191 0.86635 0.87437 0.89436 0.89519 0.90652 0.91682 0.92573 0.93535 0.94055 0.94347 0.95296 0.96385 0.97205 0.97506 0.98250 0.98516 0.99184 0.99894 1.00078 1.00799 1.01479 1.02160 1.02366 1.02729 1.04168 1.04793 1.05506 1.05752 1.06371 1.07236 1.07755 1.08452 1.08531 1.09607 1.10235 1.10873 1.12101 1.12488 1.13209 1.13494 1.14848 1.15345 1.16216 1.17012 1.17618 1.18279 1.18650 1.19751 1.20701 1.21323 1.22297 1.23144 1.24049 1.24644 1.24901 1.26562 1.26816 1.27802 1.29121 1.29729 1.30061 1.31178 1.32149 1.32493 1.33412 1.34532 1.34615 1.35796 1.36584 1.37173 1.37678 1.38286 1.39091 1.41032 1.41245 1.42071 1.42724 1.43768 1.44349 1.45736 1.46457 1.48250 1.48776 1.48930 1.50515 1.51101 1.51615 1.53771 1.54238 1.55100 1.56553 1.57271 1.57750 1.59732 1.60577 1.61011 1.62293 1.62852 1.63568 1.65228 1.66933 1.67552 1.69713 1.69756 1.73648 1.74267 1.74602 1.75870 1.76043 1.80203 1.81056 1.81792 1.84460 1.86984 1.88717 1.88807 1.90918 1.91850 1.97370 1.99827 2.01090 2.03097 2.04035 2.04880 2.08337 2.11440 2.13473 2.15284 2.17431 2.20019 2.20314 2.21985 2.22709 2.23914 2.25375 2.26024 2.27367 2.28932 2.29761 2.31533 2.33040 2.35598 2.37941 2.48966 2.54201 2.54839 2.63631 2.68184 2.70766 2.72896 2.74023 2.74465 2.75980 2.77514 2.79337 2.79494 2.80418 2.81395 2.82207 2.83273 2.86687 2.87386 2.89528 2.91731 2.92329 2.95309 2.99970 3.09780 3.12897 3.14196 3.14921 3.15638 3.17664 3.19868 3.20596 3.21695 3.23252 3.23425 3.27050 3.27091 3.29096 3.29348 3.31561 3.33394 3.34442 3.35197 3.36881 3.38029 3.38350 3.39798 3.40557 3.43055 3.43157 3.44189 3.45464 3.46882 3.47577 3.48127 3.49018 3.49774 3.50730 3.51347 3.53259 3.55363 3.56175 3.57763 3.58798 3.60876 3.61605 3.62091 3.63391 3.67183 3.71408 3.77724 3.80016 3.83458 3.85853 3.86960 3.92491 3.93917 3.95983 3.96734 3.98493 4.02274 4.03462 4.05621 4.07175 4.10763 4.11902 4.14188 4.16081 4.16900 4.18301 4.19837 4.20809 4.21628 4.24850 4.25007 4.25557 4.27247 4.29330 4.32517 4.33336 4.34132 4.35867 4.37456 4.38982 4.40047 4.44474 4.46792 4.64265 4.64987 4.66738 4.66917 4.67412 4.67611 4.70266 4.72286 4.72569 4.73424 4.74482 4.75879 4.76962 4.77910 4.78606 4.80741 4.81958 4.84399 4.85070 4.85972 4.88075 4.88761 4.89484 4.90995 4.91243 4.92006 4.93402 4.93889 4.95838 4.98082 5.01322 5.02900 5.02982 5.03304 5.03819 5.04467 5.06129 5.07135 5.10489 5.11794 5.14185 5.16443 5.18147 5.18826 5.19775 5.20777 5.21907 5.22822 5.24225 5.25112 5.25952 5.26539 5.28219 5.28945 5.29950 5.30386 5.30796 5.32310 5.32784 5.33895 5.35505 5.35973 5.36769 5.38601 5.38677 5.40155 5.40546 5.40923 5.41892 5.43131 5.43463 5.44384 5.45758 5.47486 5.47511 5.49144 5.51564 5.53553 5.57469 5.58008 5.59001 5.59725 5.60262 5.60704 5.61041 5.61671 5.62665 5.64080 5.64782 5.65457 5.68054 5.68711 5.69409 5.70233 5.73076 5.75061 5.76125 5.78429 5.81041 5.82478 5.83757 5.85731 5.88864 5.90937 5.92335 5.92944 5.94084 5.94567 6.00728 6.15937 6.44503 6.47013 6.50644 6.52276 6.56058 6.60200 6.65841 6.66317 6.66457 6.67008 6.68564 6.72468 6.73335 6.76002 6.80940 6.85967 6.87935 6.91011 6.94673 6.95287 6.96801 6.98151 6.99503 7.00416 7.01102 7.01585 7.01957 7.02727 7.04087 7.04387 7.08279 7.09485 7.10048 7.11862 7.12052 7.13865 7.14837 7.17244 7.22825 7.33617 7.36643 7.40950 7.43064 7.44578 7.66007 8.05188 8.08333 14.37050 14.37283 14.37468 14.38081 14.38288 14.38434 14.38754 14.39217 14.39691 14.39951 14.40323 14.40771 14.41245 14.41923 14.43492 14.43902 14.44532 14.45675 14.46492 14.46949 14.47568 14.48954 14.49127 14.50119 14.53122 14.57133 14.62545 14.67693 14.68557 14.69144 14.69436 14.70041 14.71175 14.71575 14.73604 14.78201 15.00609 15.06523 15.06949 15.07207 15.08412 15.09133 15.09623 15.09961 15.10268 16.02674 19.35027 19.35341 19.37752 19.37917 19.38685 19.40641 19.40688 19.41415 19.45214 19.47098 19.52725 19.57364 19.59159 19.63673 19.65623 50.01654 50.02811 50.04150 50.05855 50.06504 50.06911 50.08718 50.09769 50.23510 67.00678 67.07243 67.07841 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 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1.463834 -0.509952 -0.612816 -0.534856 -1.290310 0.535229 0.484078 0.329154 0.421850 -0.899949 0.360703 -0.793735 0.300073 0.572617 0.518127 -0.725476 0.373161 -0.795821 0.284036 -0.867882 0.423481 -0.845221 0.405767 0.441374 -0.751572 0.345410 0.384587 -0.797351 0.489340 0.292121 -1.00000 -5.3494 0.7967 -2.0726 5.7919 -122.8281 -115.8365 -92.2195 -9.0833 5.9121 -12.4074 -12.5334 -5.5418 18.0752 -9.0833 5.9121 -12.4074 -3.5434 -46.8447 -58.5640 -36.9528 34.6924 -25.9823 -17.5004 -9.7056 31.7535 -0.8245 -2507.6154 -1770.2164 -866.3075 -258.1164 37.5983 -41.5820 -52.0624 0.8712 -81.2426 -696.9114 -653.6442 -372.9042 -47.6373 15.5947 -18.0285 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-248 LAMSABHI 01-Aug-2023 0 Single Point acidity/ CONF21 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.6430088 RMSD=8.270e-09 Dipole=2.240335,0.3377091,0.2437169 Quadrupole=-3.352014,-4.0405809,7.3925949,-1.5678852,14.7490433,-5.578416 PG=C01 [X(B1F3H17O9)] 0 -1.070159514 -1.6758613159 -0.2493169357 0 -1.3119138445 -1.7735709377 1.1575191073 0 -0.8630157015 -2.9794170494 -0.7656361266 0 -2.2717471343 -1.1631240385 -0.8537067199 0 0.0541014542 -0.8112069658 -0.4627737493 0 0.4494089347 -0.8765007829 -1.3601564382 0 1.6835282609 0.284028352 -2.634358533 0 -1.8630736296 -0.2587558601 2.1301693944 0 0.938557233 1.1616192792 2.1979092012 0 -0.1882073596 1.9552441233 -0.3900864366 0 0.0345141836 2.1449593828 0.5447732896 0 1.8961758184 -0.2411037118 1.4484029521 0 2.1036840466 -1.0145223346 1.9871066199 0 -0.1593609367 0.9722244817 -0.4254264913 0 1.2386090461 -0.5440803565 0.7763818018 0 -2.1638095364 0.6099982324 2.4450869708 0 -2.5456776997 1.0138290074 1.6387953699 0 1.3765510507 -0.6236119541 -2.8687916742 0 0.7663048425 -0.5013460758 -3.6064159709 0 0.3384158397 1.9078817193 2.3962462055 0 -0.5391753324 1.4831538198 2.502751444 0 2.1652515056 1.8623443381 -1.9537779993 0 1.3593305131 2.0300039421 -1.4236361971 0 2.8338061792 1.5896699208 -1.2889648548 0 -2.96367389 1.5084058056 -0.1288224155 0 -2.9034908851 0.591771699 -0.4454272089 0 -2.0569513531 1.847275605 -0.2756626203 0 3.9285089813 0.9585196062 0.0177569708 0 3.2510440035 0.5154660895 0.5760899975 0 4.2452322584 1.6997302788 0.5484873516