Gaussian 16 GINC-CIBELES2-164 LAMSABHI Optimization acidity/ CONF77 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:-1.0594,-1.2849,-.0506;-.1101,-1.8952,.7878;-.5116,-1.2017,-1.3676;-2.1883,-2.1193,-.1152;-1.3705,.0201,.4627;-1.6746,.6631,-.2125;2.07,-1.2597,1.3031;-2.0841,2.7825,1.7874;1.1345,-2.2561,-1.7322;-1.9837,2.1477,-1.1831;-1.9615,2.7215,-.3865;1.343,1.3864,-1.7087;.7391,.6608,-1.8991;-1.1008,2.2308,-1.5595;1.233,1.5255,-.7428;-1.8675,3.5373,1.2006;-.9137,3.6316,1.2899;2.7601,-.5896,1.3497;3.0993,-.5365,.4285;1.9818,-2.7205,-1.757;2.0575,-3.1016,-.8757;-2.3407,1.2468,2.7115;-2.0421,.6911,1.9626;-1.5824,1.2616,3.3042;3.5068,-.4089,-1.29;2.8451,.2736,-1.5087;3.0602,-1.243,-1.5315;.997,1.532,1.0304;.1547,1.0501,.9625;1.6508,.8304,1.2327; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5229277/Gau-31570.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5229277/" 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/ CONF77 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 1 1 1 1 3 5 5 5 6 7 8 8 9 10 10 11 12 12 12 15 16 18 18 19 20 20 22 22 25 25 28 28 2 3 4 5 9 6 23 29 10 18 16 22 20 11 14 16 13 15 26 28 17 19 30 25 21 27 23 24 26 27 29 30 1.4059 1.4289 1.4052 1.4364 1.9886 0.9806 1.7751 1.9072 1.8005 0.9631 0.9803 1.8106 0.9665 0.982 0.9633 1.7869 0.9631 0.982 1.8801 1.7889 0.9627 0.9831 1.8058 1.7707 0.9631 1.843 0.9792 0.9625 0.9754 0.9764 0.9727 0.9801 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 1 6 6 23 5 6 6 11 13 13 15 8 8 11 7 7 19 9 9 21 8 8 23 19 19 26 15 15 29 1 1 1 1 1 1 3 5 5 5 5 5 5 6 10 10 10 12 12 12 16 16 16 18 18 18 20 20 20 22 22 22 25 25 25 28 28 28 3 4 5 4 5 5 9 6 23 29 23 29 29 10 11 14 14 15 26 26 11 17 17 19 30 30 21 27 27 23 24 24 26 27 27 29 30 30 108.425 108.1855 109.1227 107.4681 111.0687 112.4497 117.0941 114.6345 136.6604 114.2717 102.5102 94.2614 82.9324 164.796 92.3274 97.1444 104.2326 103.3598 94.3608 93.9394 99.7004 103.8103 100.3284 103.855 95.9562 96.2385 103.6149 97.1609 99.1622 92.737 100.9297 103.8518 96.4262 94.196 103.4201 92.4795 96.5431 103.7342 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 16 3 10 12 18 5 12 20 5 18 16 3 10 12 18 5 12 20 5 18 8 9 11 15 19 23 26 27 29 30 8 9 11 15 19 23 26 27 29 30 22 20 16 28 25 22 25 25 28 28 22 20 16 28 25 22 25 25 28 28 3 7 2 1 1 16 2 5 7 1 3 7 2 1 1 16 2 5 7 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 172.0993 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 170.1131 171.445 173.0296 173.4167 167.7492 168.5248 169.7578 176.8485 172.564 177.9757 179.9177 181.7757 175.9578 177.79 182.7513 180.5735 176.8902 168.3414 186.0457 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 2 4 5 2 2 2 3 3 3 4 4 4 1 1 1 23 29 1 1 6 6 29 29 1 1 6 6 23 23 5 5 6 6 14 14 13 13 15 15 13 13 26 26 11 11 17 17 7 7 30 30 7 7 19 19 9 9 21 21 1 1 1 1 1 1 1 1 1 1 1 1 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 10 10 10 10 12 12 12 12 12 12 12 12 16 16 16 16 18 18 18 18 18 18 18 18 20 20 20 20 3 3 3 5 5 5 5 5 5 5 5 5 20 20 6 6 6 22 22 22 22 22 22 28 28 28 28 28 28 10 10 16 16 16 16 25 25 25 25 28 28 28 28 22 22 22 22 25 25 25 25 28 28 28 28 25 25 25 25 9 9 9 6 23 29 6 23 29 6 23 29 21 27 10 10 10 8 24 8 24 8 24 15 30 15 30 15 30 11 14 8 17 8 17 19 27 19 27 29 30 29 30 23 24 23 24 26 27 26 27 15 29 15 29 19 26 19 26 12.7548 -103.9693 132.6469 153.4074 -60.1681 46.1628 33.9314 -179.6441 -73.3132 -86.5483 59.8762 166.2071 1.5777 -98.2891 -143.4374 59.4419 -24.2514 178.9206 78.8864 -30.2435 -130.2777 62.4809 -37.5533 67.5689 -28.0242 -50.338 -145.9311 -152.7318 111.6751 -32.2553 72.4046 -22.9359 82.4324 -119.4593 -14.091 -89.5938 4.7737 13.8322 108.1996 -19.2893 84.5595 -113.9424 -10.0936 22.0698 126.177 -79.6801 24.4271 88.5318 -15.212 -8.1524 -111.8961 -92.4245 0.3837 11.796 104.6041 78.9916 -17.3037 -25.3812 -121.6765 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1056.2159875675 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= 1.55D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 Berny optimization. local minimum Step number 23 out of a maximum of 159 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00063 0.00242 0.00260 0.00311 0.00355 0.00470 0.00527 0.00593 0.00693 0.00813 0.01112 0.01144 0.01274 0.01579 0.01710 0.01975 0.02014 0.02337 0.02718 0.03287 0.03626 0.04067 0.04227 0.04365 0.04494 0.04947 0.05063 0.05471 0.05559 0.05660 0.05717 0.05729 0.05859 0.06152 0.06235 0.06345 0.06471 0.06590 0.06631 0.06818 0.06920 0.07127 0.07393 0.07502 0.07556 0.07831 0.08080 0.08336 0.08457 0.08654 0.09032 0.09204 0.09675 0.10602 0.11527 0.12286 0.12616 0.13758 0.16599 0.17159 0.19911 0.21129 0.27979 0.34863 0.39189 0.43130 0.44062 0.48441 0.48817 0.49001 0.49522 0.50423 0.51049 0.51291 0.51551 0.51677 0.53193 0.54789 0.54835 0.54910 0.54951 0.55289 0.55993 0.58186 -2.91532570e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 2.69512 2.74909 2.67491 2.69928 3.48499 1.85309 3.37633 3.56284 3.47373 1.83470 1.85808 3.42356 1.83838 1.85689 1.83452 3.43362 1.83598 1.85456 3.65361 3.51548 1.82448 1.85446 3.54591 3.48216 1.82521 3.50159 1.85516 1.82404 1.84517 1.85069 1.84811 1.84988 1.87182 1.88751 1.91784 1.86259 1.93690 1.98287 2.07307 1.97591 2.43179 1.99973 1.79827 1.65606 1.37261 2.85570 1.60352 1.62748 1.83093 1.79827 1.54031 1.61960 1.75476 1.82593 1.81451 1.82111 1.58142 1.67206 1.82102 1.66358 1.83162 1.65680 1.88643 1.83241 1.67775 1.60009 1.81158 1.52820 1.66749 1.79786 3.03531 3.07386 3.01537 2.91499 3.01592 2.89214 2.88612 2.93723 3.05126 2.87883 3.20106 3.30432 3.21755 3.10743 3.09805 3.12436 3.13871 3.08567 2.94011 3.22902 0.37279 -1.64666 2.46768 2.69649 -0.94912 0.82309 0.62921 -3.01641 -1.24419 -1.46960 1.16797 2.94019 0.02321 -1.81454 -2.27238 1.19817 -0.18854 3.08314 1.20421 -0.52757 -2.40650 1.09659 -0.78234 1.21098 -0.42654 -0.82485 -2.46236 -2.61774 2.02793 -0.77224 1.06118 -0.24886 1.62567 -1.86140 0.01312 -1.33414 0.26260 0.46396 2.06070 -0.51689 1.27510 -2.05992 -0.26792 0.34697 2.21480 -1.51262 0.35522 1.26984 -0.54339 -0.32045 -2.13367 -1.48218 0.04491 0.33497 1.86206 1.21246 -0.45370 -0.62402 -2.29019 0.00001 0.00004 0.00000 -0.00004 0.00002 0.00001 -0.00002 0.00003 0.00000 -0.00001 -0.00003 0.00002 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00001 0.00002 0.00001 -0.00000 0.00002 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00002 -0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00003 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00000 -0.00002 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00026 0.00014 0.00008 -0.00004 -0.00057 0.00000 -0.00015 0.00082 0.00013 0.00001 -0.00005 0.00072 0.00003 -0.00001 0.00001 0.00002 0.00001 0.00005 0.00010 -0.00083 -0.00001 0.00005 -0.00027 -0.00034 -0.00000 0.00026 -0.00001 -0.00002 -0.00002 -0.00001 -0.00004 0.00003 0.00007 -0.00007 0.00013 -0.00001 -0.00018 0.00005 -0.00012 -0.00003 -0.00003 0.00019 -0.00007 -0.00001 0.00006 -0.00035 -0.00014 0.00015 -0.00002 0.00002 -0.00007 -0.00005 -0.00013 0.00002 0.00048 -0.00007 0.00006 -0.00042 -0.00007 -0.00045 -0.00007 -0.00013 -0.00022 0.00007 -0.00010 -0.00006 0.00002 -0.00006 0.00010 0.00001 0.00004 -0.00111 0.00006 0.00046 0.00032 -0.00005 -0.00020 0.00082 -0.00084 0.00042 -0.00011 -0.00062 -0.00015 0.00001 0.00037 -0.00011 -0.00026 0.00019 0.00007 -0.00001 0.00066 0.00070 0.00075 0.00015 -0.00026 0.00006 0.00009 -0.00032 0.00000 0.00019 -0.00022 0.00010 -0.00013 0.00016 0.00156 0.00182 0.00177 -0.00006 0.00022 -0.00048 -0.00019 -0.00046 -0.00018 -0.00015 -0.00034 -0.00021 -0.00040 -0.00012 -0.00031 -0.00164 -0.00166 -0.00002 0.00007 -0.00016 -0.00007 -0.00051 -0.00057 -0.00048 -0.00055 -0.00030 -0.00029 -0.00023 -0.00022 0.00028 0.00027 -0.00019 -0.00020 0.00060 0.00058 0.00056 0.00054 -0.00002 -0.00008 -0.00006 -0.00012 0.00069 0.00077 0.00082 0.00089 0.00006 0.00008 -0.00001 -0.00009 0.00033 0.00000 -0.00031 0.00034 -0.00001 -0.00001 -0.00004 0.00039 -0.00001 -0.00001 -0.00001 0.00011 -0.00001 0.00001 -0.00026 -0.00011 0.00000 -0.00002 0.00022 0.00010 -0.00000 0.00024 0.00002 0.00000 0.00001 -0.00001 -0.00004 -0.00002 -0.00008 0.00004 -0.00001 -0.00004 0.00007 0.00002 -0.00008 0.00010 -0.00008 -0.00001 -0.00015 0.00012 0.00016 -0.00005 -0.00005 0.00009 -0.00002 0.00001 -0.00021 0.00002 -0.00010 -0.00002 0.00007 -0.00000 0.00000 0.00001 0.00002 -0.00025 -0.00018 -0.00017 -0.00029 -0.00007 -0.00003 0.00002 0.00000 0.00012 -0.00006 0.00002 0.00001 0.00081 0.00012 0.00026 -0.00021 0.00021 0.00038 -0.00035 0.00023 -0.00011 0.00010 -0.00011 0.00024 -0.00012 -0.00017 0.00014 0.00006 -0.00021 -0.00035 -0.00017 -0.00052 -0.00050 -0.00054 0.00019 -0.00022 -0.00002 0.00025 -0.00016 0.00004 0.00024 -0.00017 0.00003 -0.00043 -0.00029 0.00018 0.00046 0.00027 -0.00006 0.00027 -0.00034 -0.00002 -0.00018 0.00014 0.00003 0.00015 -0.00009 0.00003 0.00005 0.00017 0.00001 -0.00001 -0.00015 -0.00017 -0.00023 -0.00025 -0.00011 -0.00008 -0.00011 -0.00007 -0.00007 -0.00003 0.00014 0.00017 0.00006 -0.00012 0.00002 -0.00016 -0.00030 -0.00030 -0.00027 -0.00027 0.00022 0.00034 0.00020 0.00033 -0.00009 -0.00003 0.00000 0.00007 -0.00020 0.00022 0.00007 -0.00013 -0.00025 0.00000 -0.00046 0.00116 0.00012 -0.00001 -0.00009 0.00110 0.00002 -0.00002 -0.00000 0.00013 -0.00000 0.00006 -0.00015 -0.00095 -0.00001 0.00003 -0.00005 -0.00024 -0.00000 0.00050 0.00001 -0.00001 -0.00000 -0.00003 -0.00007 0.00001 -0.00001 -0.00003 0.00011 -0.00005 -0.00011 0.00007 -0.00020 0.00007 -0.00011 0.00019 -0.00021 0.00011 0.00022 -0.00039 -0.00019 0.00024 -0.00005 0.00003 -0.00027 -0.00003 -0.00024 0.00000 0.00055 -0.00008 0.00006 -0.00041 -0.00005 -0.00069 -0.00025 -0.00030 -0.00051 0.00000 -0.00014 -0.00004 0.00003 0.00006 0.00003 0.00003 0.00005 -0.00029 0.00018 0.00071 0.00012 0.00016 0.00018 0.00047 -0.00061 0.00031 -0.00001 -0.00073 0.00010 -0.00011 0.00020 0.00003 -0.00019 -0.00002 -0.00029 -0.00018 0.00014 0.00021 0.00021 0.00034 -0.00048 0.00004 0.00034 -0.00048 0.00005 0.00043 -0.00039 0.00014 -0.00056 -0.00013 0.00174 0.00228 0.00204 -0.00012 0.00048 -0.00082 -0.00021 -0.00065 -0.00004 -0.00012 -0.00019 -0.00030 -0.00037 -0.00007 -0.00014 -0.00163 -0.00167 -0.00016 -0.00009 -0.00038 -0.00032 -0.00062 -0.00065 -0.00059 -0.00062 -0.00036 -0.00032 -0.00009 -0.00005 0.00034 0.00015 -0.00017 -0.00036 0.00030 0.00028 0.00029 0.00027 0.00019 0.00026 0.00014 0.00021 0.00060 0.00074 0.00082 0.00096 2.69493 2.74931 2.67498 2.69915 3.48474 1.85309 3.37587 3.56400 3.47386 1.83469 1.85799 3.42466 1.83839 1.85687 1.83452 3.43375 1.83598 1.85463 3.65346 3.51453 1.82447 1.85449 3.54586 3.48192 1.82520 3.50209 1.85517 1.82402 1.84517 1.85067 1.84803 1.84990 1.87182 1.88747 1.91795 1.86254 1.93680 1.98294 2.07287 1.97598 2.43167 1.99992 1.79806 1.65617 1.37282 2.85531 1.60333 1.62772 1.83088 1.79830 1.54004 1.61956 1.75452 1.82593 1.81506 1.82103 1.58148 1.67165 1.82097 1.66289 1.83137 1.65649 1.88592 1.83242 1.67761 1.60005 1.81161 1.52826 1.66752 1.79789 3.03536 3.07357 3.01554 2.91570 3.01604 2.89230 2.88630 2.93770 3.05066 2.87914 3.20105 3.30359 3.21765 3.10732 3.09825 3.12439 3.13851 3.08565 2.93983 3.22884 0.37293 -1.64646 2.46790 2.69683 -0.94960 0.82314 0.62955 -3.01689 -1.24415 -1.46916 1.16759 2.94033 0.02265 -1.81468 -2.27064 1.20044 -0.18650 3.08301 1.20469 -0.52839 -2.40671 1.09594 -0.78238 1.21086 -0.42673 -0.82515 -2.46273 -2.61781 2.02779 -0.77387 1.05951 -0.24902 1.62557 -1.86179 0.01281 -1.33476 0.26195 0.46337 2.06008 -0.51725 1.27478 -2.06001 -0.26797 0.34731 2.21496 -1.51279 0.35486 1.27014 -0.54311 -0.32016 -2.13340 -1.48199 0.04518 0.33511 1.86227 1.21307 -0.45296 -0.62320 -2.28923 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000010 0.001610 0.000434 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.433785e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 3 5 5 5 6 7 8 8 9 10 10 11 12 12 12 15 16 18 18 19 20 20 22 22 25 25 28 28 2 3 4 5 9 6 23 29 10 18 16 22 20 11 14 16 13 15 26 28 17 19 30 25 21 27 23 24 26 27 29 30 1.4262 1.4548 1.4155 1.4284 1.8442 0.9806 1.7867 1.8854 1.8382 0.9709 0.9833 1.8117 0.9728 0.9826 0.9708 1.817 0.9716 0.9814 1.9334 1.8603 0.9655 0.9813 1.8764 1.8427 0.9659 1.853 0.9817 0.9652 0.9764 0.9793 0.978 0.9789 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 1 1 6 6 23 5 6 6 11 13 13 15 8 8 11 7 7 19 9 9 21 8 8 23 19 19 26 15 15 29 1 1 1 1 1 1 3 5 5 5 5 5 5 6 10 10 10 12 12 12 16 16 16 18 18 18 20 20 20 22 22 22 25 25 25 28 28 28 3 4 5 4 5 5 9 6 23 29 23 29 29 10 11 14 14 15 26 26 11 17 17 19 30 30 21 27 27 23 24 24 26 27 27 29 30 30 107.2477 108.1461 109.8839 106.7187 110.9763 113.61 118.7779 113.2114 139.3311 114.5764 103.0333 94.885 78.6445 163.6196 91.8747 93.2475 104.9043 103.0333 88.2535 92.7961 100.5404 104.6178 103.9638 104.3418 90.6085 95.802 104.3367 95.3164 104.9442 94.9275 108.0844 104.9895 96.128 91.6782 103.7959 87.5592 95.5399 103.0099 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 16 3 10 12 18 5 12 20 5 18 16 3 10 12 18 5 12 20 5 8 9 11 15 19 23 26 27 29 30 8 9 11 15 19 23 26 27 29 22 20 16 28 25 22 25 25 28 28 22 20 16 28 25 22 25 25 28 3 7 2 1 1 16 2 5 7 1 3 7 2 1 1 16 2 5 7 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 173.9106 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 176.1195 172.7677 167.0165 172.7997 165.7076 165.3626 168.2908 174.8246 164.9449 183.4071 189.3234 184.352 178.0427 177.5052 179.0129 179.8346 176.796 168.456 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 2 4 5 2 2 2 3 3 3 4 4 4 1 1 1 23 29 1 1 6 6 29 29 1 1 6 6 23 23 5 5 6 6 14 14 13 13 15 15 13 13 26 26 11 11 17 17 7 7 30 30 7 7 19 19 9 9 21 1 1 1 1 1 1 1 1 1 1 1 1 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 10 10 10 10 12 12 12 12 12 12 12 12 16 16 16 16 18 18 18 18 18 18 18 18 20 20 20 3 3 3 5 5 5 5 5 5 5 5 5 20 20 6 6 6 22 22 22 22 22 22 28 28 28 28 28 28 10 10 16 16 16 16 25 25 25 25 28 28 28 28 22 22 22 22 25 25 25 25 28 28 28 28 25 25 25 9 9 9 6 23 29 6 23 29 6 23 29 21 27 10 10 10 8 24 8 24 8 24 15 30 15 30 15 30 11 14 8 17 8 17 19 27 19 27 29 30 29 30 23 24 23 24 26 27 26 27 15 29 15 29 19 26 19 21.3591 -94.3468 141.3879 154.4978 -54.3806 47.1597 36.0511 -172.8273 -71.287 -84.2016 66.92 168.4603 1.3297 -103.9657 -130.1979 68.6499 -10.8024 176.6507 68.9962 -30.2276 -137.8821 62.8297 -44.8248 69.3839 -24.4389 -47.2602 -141.0831 -149.9853 116.1919 -44.2462 60.801 -14.2586 93.1439 -106.6506 0.7519 -76.4407 15.0459 26.583 118.0695 -29.6157 73.058 -118.0245 -15.3508 19.8796 126.8988 -86.6665 20.3527 72.7563 -31.1337 -18.3605 -122.2505 -84.9227 2.5733 19.1924 106.6885 69.469 -25.9953 -35.7539 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0332601454 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:-1.0594,-1.2849,-.0506;-.1101,-1.8952,.7878;-.5116,-1.2017,-1.3676;-2.1883,-2.1193,-.1151;-1.3705,.0201,.4627;-1.6746,.663,-.2125;2.07,-1.2597,1.3031;-2.0841,2.7825,1.7874;1.1345,-2.2561,-1.7322;-1.9837,2.1477,-1.1831;-1.9615,2.7215,-.3865;1.343,1.3864,-1.7087;.7391,.6608,-1.8991;-1.1008,2.2308,-1.5595;1.233,1.5255,-.7428;-1.8675,3.5373,1.2006;-.9137,3.6316,1.29;2.7601,-.5896,1.3497;3.0993,-.5365,.4285;1.9818,-2.7205,-1.757;2.0575,-3.1016,-.8757;-2.3407,1.2468,2.7115;-2.0421,.6911,1.9626;-1.5824,1.2616,3.3042;3.5068,-.4089,-1.29;2.8451,.2736,-1.5087;3.0602,-1.243,-1.5315;.997,1.532,1.0304;.1548,1.0501,.9625;1.6508,.8304,1.2327; 0.000000 1.405920 0.000000 1.428852 2.299582 0.000000 1.405238 2.276946 2.285114 0.000000 1.436407 2.315816 2.362312 2.362112 0.000000 2.049199 3.161186 2.482770 2.831046 0.980643 0.000000 3.409703 2.328498 3.714954 4.569779 3.765821 4.473899 0.000000 4.579510 5.174660 5.319836 5.259112 3.145617 2.942661 5.816371 0.000000 2.929920 2.833643 1.988603 3.697889 4.034103 4.326921 3.328809 6.937917 0.000000 3.730930 4.872403 3.663279 4.403384 2.758853 1.800521 5.850130 3.039224 5.423893 0.000000 4.120452 5.110885 4.296117 4.853716 2.892741 2.085640 5.912519 2.178145 6.014449 0.982041 0.000000 3.956877 4.371840 3.202241 5.224859 3.734286 3.444945 4.074504 5.090810 3.648597 3.452903 3.801396 0.000000 3.230722 3.804450 2.305575 4.413718 3.230988 2.944620 3.964083 5.105166 2.948313 3.183922 3.718659 0.963077 0.000000 3.826035 4.849237 3.487965 4.710817 3.008134 2.145074 5.516494 3.531655 5.015870 0.963341 1.535453 2.589845 2.442462 0.000000 3.692329 3.981017 3.297303 5.038284 3.240116 3.078885 3.555860 4.357214 3.910203 3.305798 3.429677 0.981990 1.526065 2.571198 0.000000 5.047011 5.724650 5.558105 5.816474 3.627994 3.208643 6.206930 0.980286 7.153851 2.761609 1.786911 4.837114 4.967646 3.148451 4.175851 0.000000 5.098071 5.607468 5.530393 6.055728 3.733109 3.413010 5.729498 1.529142 6.927758 3.076195 2.176388 4.373231 4.661322 3.180646 3.629884 0.962689 0.000000 4.127130 3.202873 4.296869 5.382611 4.268637 4.865855 0.963095 5.918565 3.862376 6.034251 6.022643 3.907290 4.025311 5.596863 3.344367 6.202371 5.596353 0.000000 4.252537 3.503563 4.087409 5.546047 4.504455 4.963800 1.532170 6.303130 3.389054 5.969793 6.073740 3.368900 3.524406 5.408336 3.017733 6.470022 5.849673 0.983120 0.000000 3.771237 3.396086 2.945474 4.521845 4.865856 5.215707 3.392089 7.705700 0.966546 6.305104 6.858884 4.156591 3.605204 5.835829 4.429247 7.919948 7.616909 3.846850 3.285552 0.000000 3.700844 2.986789 3.232929 4.423779 4.825722 5.342349 2.853062 7.672494 1.516615 6.631783 7.092268 4.620209 4.115895 6.235078 4.701867 7.986972 7.671600 3.428719 3.060346 0.963141 0.000000 3.959818 4.306801 5.097037 4.398152 2.739190 3.055175 5.264970 1.810601 6.640317 4.013362 3.451942 5.755604 5.575538 4.554845 4.978127 2.784468 3.121621 5.589761 6.163227 7.375061 7.149854 0.000000 2.987184 3.435424 4.124995 3.498141 1.775125 2.206099 4.598879 2.099128 5.694620 3.467073 3.105974 5.041883 4.759113 3.957461 4.329231 2.951599 3.220587 5.007742 5.504010 6.455005 6.264769 0.979157 0.000000 4.244098 4.297121 5.388878 4.846559 3.108102 3.568423 4.868354 2.205819 6.717203 4.591523 3.986982 5.805375 5.729313 4.982601 4.937091 3.112155 3.181415 5.109271 5.781070 7.360482 7.053895 0.962540 1.528566 0.000000 4.811825 4.428095 4.096599 6.061291 5.200401 5.399684 3.084283 7.135334 3.038983 6.057447 6.365384 2.842591 3.029037 5.316960 3.035001 7.117497 6.520886 2.749243 1.770748 2.808388 3.085863 7.276413 6.525296 7.056688 0.000000 4.449797 4.325633 3.669383 5.744841 4.660755 4.718026 3.295236 6.438632 3.061996 5.189961 5.509599 1.880089 2.176605 4.404928 2.180073 6.340451 5.765167 2.987159 2.115084 3.125966 3.523198 6.756485 6.009112 6.613867 0.975400 0.000000 4.377939 3.981863 3.575865 5.506419 5.020350 5.271752 3.002651 7.326908 2.185205 6.087650 6.499744 3.145508 3.024421 5.420533 3.409612 7.389085 6.893046 2.969544 2.083750 1.843039 2.211274 7.305607 6.479449 7.156158 0.976444 1.531973 0.000000 3.651311 3.609721 3.936942 4.978943 2.865875 3.071976 3.003213 3.410228 4.690491 3.763390 3.489301 2.764706 3.067219 3.405345 1.788913 3.500815 2.850654 2.777048 3.010080 5.179139 5.121313 3.747974 3.288141 3.449103 3.930713 3.383259 4.303594 0.000000 2.820051 2.962347 3.308183 4.086084 1.907156 2.208359 3.019812 2.948578 4.376335 3.222002 3.015293 2.942820 2.946522 3.054612 2.072902 3.214446 2.812994 3.102691 3.387112 4.995141 4.922976 3.053680 2.440332 2.923352 4.293997 3.734694 4.463179 0.972704 0.000000 3.669697 3.275324 3.945544 5.025542 3.221517 3.629712 2.132924 4.250617 4.310896 4.558604 4.387124 3.009239 3.266238 4.162738 2.135509 4.439266 3.798203 1.805790 2.147845 4.653716 4.480103 4.276956 3.766927 3.864030 3.368160 3.041669 3.731775 0.980106 1.536049 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:-.0612,1.7023,-.0779;-.8096,1.5827,1.1063;-.8725,1.2672,-1.1707;.2246,3.0632,-.2804;1.1269,.9029,.0336;1.4903,.5894,-.8216;-1.8079,-.2864,2.0716;3.7662,-.7503,.4765;-2.8145,1.0261,-.8172;2.257,-.375,-2.1347;2.8685,-.818,-1.507;-.7712,-1.9146,-1.5167;-.8413,-.9739,-1.7108;1.54,-1.0074,-2.2531;-.2654,-1.9356,-.6752;3.8549,-1.48,-.1721;3.2594,-2.1585,.1625;-1.8843,-1.2416,2.1678;-2.4232,-1.514,1.3919;-3.7092,.8443,-.5;-3.6785,1.1048,.4268;3.3579,.6127,1.5962;2.5442,.8384,1.1004;3.034,.1286,2.3625;-3.25,-1.9009,-.1254;-2.4442,-2.0096,-.6642;-3.516,-.9776,-.2992;.5384,-1.7603,.9133;.829,-.8538,.7136;-.2791,-1.6323,1.4386; 0.5650585 0.3520322 0.3002321 -24.63702 -24.63156 -24.62758 -19.13109 -19.12280 -19.12175 -19.12017 -19.11931 -19.11895 -19.11319 -19.11181 -19.09869 -6.83745 -1.18983 -1.14608 -1.14161 -1.02480 -1.02316 -1.01818 -1.01076 -1.00838 -1.00415 -1.00159 -0.99152 -0.98137 -0.56539 -0.53697 -0.53320 -0.52820 -0.52676 -0.52585 -0.52392 -0.52249 -0.51896 -0.51633 -0.49181 -0.48674 -0.43270 -0.42372 -0.41426 -0.40826 -0.40517 -0.40439 -0.40332 -0.40189 -0.39912 -0.39587 -0.39258 -0.37717 -0.37625 -0.35971 -0.34283 -0.32708 -0.32411 -0.32121 -0.31967 -0.31906 -0.31665 -0.31574 -0.31117 -0.30352 -0.00539 0.01862 0.02814 0.02982 0.06174 0.06974 0.07667 0.07931 0.08389 0.11184 0.11317 0.12021 0.12496 0.13325 0.13694 0.14053 0.14451 0.15313 0.15980 0.16440 0.17027 0.17585 0.18085 0.18650 0.18701 0.19645 0.19870 0.20534 0.20786 0.21671 0.22088 0.22766 0.23034 0.23302 0.23393 0.24089 0.24915 0.25526 0.25899 0.26264 0.26304 0.26598 0.27040 0.27717 0.27780 0.28430 0.28979 0.29789 0.30038 0.30940 0.31208 0.32532 0.33058 0.33694 0.35075 0.35738 0.36819 0.37269 0.39427 0.40630 0.41388 0.42144 0.43611 0.43957 0.44602 0.46208 0.48486 0.49575 0.49902 0.50487 0.51240 0.52195 0.53405 0.53700 0.54659 0.55305 0.55966 0.56548 0.58341 0.59346 0.59524 0.60291 0.61104 0.62439 0.63461 0.64074 0.66016 0.66889 0.67555 0.68295 0.69883 0.70147 0.73613 0.79362 0.93275 0.95466 0.95966 0.96681 0.97983 0.98295 0.99179 0.99503 0.99884 1.00566 1.00626 1.02066 1.02459 1.03507 1.03964 1.05532 1.06003 1.06682 1.07997 1.08953 1.09952 1.11023 1.12932 1.13011 1.13559 1.15090 1.15397 1.19089 1.21563 1.23166 1.24823 1.26250 1.28029 1.28842 1.29650 1.30685 1.31631 1.33048 1.33249 1.34591 1.34898 1.36588 1.37146 1.37520 1.38338 1.39918 1.40721 1.41771 1.42481 1.43013 1.43201 1.44648 1.44960 1.45952 1.46779 1.48441 1.49007 1.49866 1.50654 1.51404 1.53002 1.53506 1.54417 1.55183 1.56759 1.57854 1.59630 1.61056 1.62901 1.63717 1.65564 1.67896 1.68168 1.69735 1.71489 1.73251 1.73510 1.74890 1.75794 1.76727 1.79455 1.80178 1.82142 1.87970 2.01423 2.03811 2.04424 2.05612 2.06433 2.07949 2.09445 2.16570 2.17627 2.20540 2.22916 2.30070 2.31558 2.32355 2.33335 2.35401 2.36305 2.38306 2.39710 2.42801 2.44896 2.47868 2.51250 2.61834 2.63473 2.64941 2.67042 2.68394 2.69044 2.71066 2.72921 2.74723 2.75577 2.76002 2.76581 2.78602 2.80220 2.82137 2.83721 2.88180 3.06835 3.08712 3.09565 3.10104 3.12272 3.12704 3.12967 3.13482 3.13722 3.13835 3.15173 3.16294 3.16405 3.16750 3.17724 3.19582 3.21736 3.22800 3.25515 3.32156 3.33096 3.34036 3.34484 3.35441 3.36570 3.37130 3.38726 3.57584 3.68695 3.69665 3.70776 3.73763 3.74822 3.75736 3.77539 3.79601 3.81458 3.81812 3.82730 3.83524 3.85133 3.85783 3.89585 3.89944 3.90201 3.91379 3.91995 3.92635 3.93753 3.93991 3.95109 3.96787 3.97796 4.01334 4.12113 4.24643 4.26069 4.41125 4.66806 4.67391 5.02087 5.02813 5.03179 5.04306 5.05421 5.06279 5.08734 5.11608 5.15272 5.34482 5.35964 5.37360 5.39464 5.41639 5.42484 5.44699 5.48471 5.50638 5.62436 5.65342 5.65925 5.69309 5.70035 5.70676 5.72582 5.75487 5.80899 6.32425 6.35074 6.38153 6.42253 6.43677 6.46480 6.51189 6.59573 6.63101 14.61210 49.89722 49.90559 49.91269 49.92059 49.93338 49.93643 49.95215 49.97725 50.00164 66.84968 66.86059 66.86894 1-A. -0.5341 -2.1821 2.2533 3.1818 -131.8615 -120.1191 -98.1626 -15.2856 3.8174 3.0160 -15.1471 -3.4047 18.5518 -15.2856 3.8174 3.0160 -46.5101 -16.6351 11.1727 22.2283 41.1283 37.3302 3.9675 15.6018 1.8966 -21.8158 -3646.8609 -1513.5442 -884.2219 -87.9581 -73.9805 -107.2824 -1.0320 127.9541 26.0520 -814.1867 -656.1539 -408.7301 -9.4772 -16.8414 -55.9903 0 0 0 0 0 0 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:-.9331,-1.281,.0005;-.0001,-1.9015,.8828;-.2843,-1.1572,-1.2957;-2.0274,-2.1617,-.1744;-1.3057,.0003,.5102;-1.6026,.6223,-.1873;1.7834,-1.2434,1.1549;-2.0505,2.8385,1.7275;1.1447,-2.2571,-1.6819;-1.8156,2.1031,-1.2555;-1.838,2.7017,-.4766;1.0997,1.3372,-1.6352;.6173,.4943,-1.6625;-.8876,2.0991,-1.5407;1.1227,1.5481,-.677;-1.9192,3.5895,1.1066;-1.0101,3.8762,1.2599;2.6023,-.7423,1.2995;2.9725,-.6167,.3994;1.9889,-2.6951,-1.8866;2.1634,-3.2502,-1.1156;-2.3168,1.3291,2.6935;-1.9663,.7247,2.0039;-1.6612,1.307,3.4015;3.4383,-.3363,-1.3612;2.7447,.325,-1.5485;3.0319,-1.1846,-1.6339;.9745,1.5703,1.1772;.1403,1.0704,1.0748;1.636,.8658,1.3333; 0.000000 1.426198 0.000000 1.454756 2.319634 0.000000 1.415504 2.301122 2.303199 0.000000 1.428397 2.336688 2.375791 2.379821 0.000000 2.026331 3.175319 2.476514 2.816251 0.980611 0.000000 2.951887 1.920432 3.207563 4.139128 3.391918 4.092377 0.000000 4.604489 5.233066 5.312717 5.349690 3.176783 2.962863 5.629305 0.000000 2.846122 2.831042 1.844177 3.513408 3.988177 4.251165 3.079416 6.913641 0.000000 3.715924 4.889267 3.602212 4.404747 2.792755 1.838221 5.473774 3.081302 5.287377 0.000000 4.111927 5.139543 4.239806 4.876397 2.924822 2.112530 5.598259 2.218534 5.910908 0.982621 0.000000 3.696267 4.247243 2.872739 4.914732 3.489404 3.147946 3.861609 4.846196 3.594860 3.038014 3.440104 0.000000 2.884532 3.549573 1.916972 4.032707 2.943171 2.668338 3.509619 4.909593 2.801573 2.944897 3.508146 0.971559 0.000000 3.715133 4.760875 3.320782 4.617365 2.964128 2.126892 5.057037 3.546867 4.809042 0.970788 1.548767 2.130469 2.203378 0.000000 3.562194 3.948898 3.111475 4.892692 3.114888 2.919605 3.403749 4.185250 3.935719 3.045685 3.183830 0.981393 1.528762 2.256334 0.000000 5.090960 5.821015 5.565581 5.893125 3.689819 3.252514 6.088458 0.983255 7.165644 2.792852 1.816995 4.658807 4.866407 3.208422 4.074565 0.000000 5.309307 5.877427 5.691497 6.288720 3.958815 3.610146 5.833157 1.542104 7.135448 3.181183 2.253941 4.390826 4.756638 3.319092 3.704118 0.965474 0.000000 3.804842 2.879225 3.903816 5.061717 4.055495 4.664118 0.970881 5.886806 3.647960 5.843150 5.893412 3.898070 3.774004 5.321700 3.367822 6.264701 5.863642 0.000000 3.981765 3.274311 3.711139 5.264549 4.323912 4.776085 1.541962 6.239653 3.219241 5.749960 5.909343 3.385991 3.321606 5.103001 3.044182 6.490116 6.065317 0.981339 0.000000 3.754830 3.500796 2.807445 4.398487 4.885100 5.176068 3.376443 7.745939 0.972827 6.155916 6.764540 4.136865 3.479125 5.601692 4.496522 7.983090 7.878894 3.786931 3.242422 0.000000 3.835603 3.239396 3.225572 4.430997 5.024307 5.480947 3.053981 7.931750 1.531211 6.671546 7.200312 4.737669 4.087902 6.172891 4.929430 8.269702 8.154745 3.509236 3.144088 0.965857 0.000000 3.997467 4.368350 5.121198 4.527033 2.748615 3.051015 5.079095 1.811668 6.632273 4.055213 3.487462 5.514537 5.317888 4.534731 4.820657 2.790256 3.201629 5.516529 6.084924 7.463969 7.453320 0.000000 3.017279 3.466920 4.154269 3.616590 1.786675 2.223518 4.319099 2.133407 5.670478 3.542046 3.174487 4.797721 4.491069 3.951759 4.172186 3.002382 3.376349 4.849797 5.363361 6.517241 6.525764 0.981708 0.000000 4.335327 4.404249 5.480172 4.995276 3.192752 3.654051 4.839144 2.302059 6.813001 4.727133 4.125081 5.743894 5.612127 5.064758 4.944004 3.247026 3.407601 5.176473 5.846782 7.569964 7.469959 0.965238 1.544540 0.000000 4.674990 4.394115 3.812566 5.883375 5.110853 5.263751 3.145257 7.053122 3.008747 5.793502 6.152320 2.888697 2.956144 4.967579 3.062839 7.085553 6.663595 2.818394 1.842680 2.817964 3.190040 7.234330 6.454375 7.168624 0.000000 4.301637 4.289769 3.381588 5.553719 4.555103 4.565035 3.269920 6.328025 3.040456 4.903399 5.272446 1.933409 2.137171 4.042429 2.210503 6.281630 5.881896 3.044760 2.175547 3.131524 3.647840 6.679920 5.913718 6.699175 0.976423 0.000000 4.289702 4.005096 3.333508 5.355483 4.981547 5.180337 3.056067 7.301735 2.171151 5.869437 6.337091 3.176950 2.941123 5.114135 3.468209 7.403808 7.093915 2.997470 2.111938 1.852961 2.299867 7.324871 6.469975 7.320428 0.979345 1.539020 0.000000 3.626814 3.618024 3.890951 4.976558 2.847696 3.066289 2.927808 3.325966 4.780431 3.739899 3.453333 2.824868 3.057672 3.336848 1.860314 3.529294 3.043484 2.830732 3.062686 5.348840 5.468813 3.631831 3.169663 3.458904 4.018590 3.480510 4.441256 0.000000 2.799119 2.981343 3.280464 4.087192 1.885373 2.197978 2.839005 2.889988 4.436197 3.212809 2.996925 2.887147 2.837561 2.992606 2.064520 3.254037 3.038182 3.065612 3.365096 5.134772 5.249565 2.953740 2.328160 2.952162 4.334687 3.770928 4.558843 0.977975 0.000000 3.603474 3.246119 3.832956 4.985830 3.174880 3.586035 2.121849 4.199674 4.368619 4.488458 4.326075 3.053215 3.185993 4.018691 2.184184 4.484370 4.008743 1.876416 2.203694 4.813764 4.818346 4.205852 3.666830 3.917072 3.457456 3.134754 3.867419 0.978916 1.531585 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:-.2141,1.6171,-.141;-.9142,1.5831,1.1011;-1.0492,.9464,-1.1254;-.1075,2.968,-.5501;1.0465,.959,-.0063;1.3879,.6009,-.8529;-1.5914,-.0368,1.8793;3.8172,-.5406,.4018;-2.8584,.7969,-.8007;2.0871,-.5009,-2.1476;2.7735,-.8417,-1.5326;-.5052,-1.8659,-1.3435;-.7315,-.9231,-1.4059;1.3552,-1.1352,-2.0812;-.0319,-1.9237,-.4857;3.9816,-1.2645,-.243;3.6106,-2.0518,.1748;-1.7674,-.9275,2.2232;-2.2678,-1.3709,1.5048;-3.7827,.5526,-.6209;-3.9718,.9487,.2395;3.3844,.8818,1.437;2.5065,1.0245,1.0215;3.1904,.5578,2.3254;-3.0507,-2.0962,.0026;-2.229,-2.1644,-.5205;-3.4221,-1.2283,-.258;.766,-1.6205,1.1672;.9686,-.7156,.8566;-.0733,-1.5025,1.6571; 0.5934729 0.3529091 0.3087451 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= 399 399 399 399 399 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= 1.62D-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= 397 397 397 397 397 MxSgAt= 30 MxSgA2= 30. 1 -2.10115761e-01 -8.58491655e-01 8.86496986e-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 -0.001401116 0.009146384 0.002161964 0.008906113 -0.004663025 0.006364186 0.005834465 0.000629212 -0.008464223 -0.008900402 -0.006757696 -0.001363168 0.000050815 0.003779420 0.002305317 0.000172349 -0.001753116 -0.000321976 -0.004127013 -0.003191709 0.000198851 -0.000874340 -0.002010324 0.001484912 -0.005131763 0.002523955 0.000204849 -0.002328854 -0.000648260 -0.001048013 -0.000497576 0.000906845 0.001605979 0.002556653 0.002019612 -0.001619748 -0.003753074 -0.003765367 -0.001144218 0.003318220 0.000040907 -0.002227069 -0.000528071 0.001082464 0.002062638 -0.002276549 0.001927007 -0.001271154 0.003384265 0.001177337 0.000135030 0.001745937 0.001354910 0.002319539 0.001292558 0.000277244 -0.001519452 0.002461790 -0.000170794 -0.001950425 0.000541034 -0.002062201 0.002550362 -0.002461007 0.001834354 0.000939894 0.001403773 -0.002707376 -0.003654561 0.001705160 0.000149962 0.003058662 0.003204410 0.000360035 0.000452018 -0.001903274 0.002728469 -0.000969455 -0.000606889 -0.002436921 -0.001150964 0.001739124 0.003529751 0.000748427 -0.004733126 -0.002774378 -0.000610680 0.001206386 -0.000526700 0.000722480 0.009146384 0.003004585 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1012.59255739271 -1012.59255889822 -0.000001505510 -1012.59255889569 0.000000002534 -1012.59255891671 -0.000000021018 -1012.59255891706 -0.000000000351 -1012.59255891706 -0.000000000002 -1012.59255892 6 1.009298652537e+03 -4.549435134822e+03 1.460738942026e+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) PT20043.300S Tue Aug 1 18:34:12 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 1.108190 -0.481062 -0.517125 -0.449197 -1.091311 0.435589 0.315355 0.400904 0.328658 -0.727341 0.412674 -0.688482 0.304150 0.306137 0.395950 -0.695940 0.308311 -0.733484 0.408608 -0.638434 0.304004 -0.706422 0.408899 0.302174 -0.801932 0.388678 0.402950 -0.860564 0.421813 0.438254 -1.00000 -24.64715 -24.64138 -24.63282 -19.12852 -19.12308 -19.12234 -19.12079 -19.11692 -19.11605 -19.11390 -19.11283 -19.10708 -6.85001 -1.19373 -1.15327 -1.14595 -1.02186 -1.01968 -1.01506 -1.00840 -1.00558 -1.00319 -0.99979 -0.99252 -0.98645 -0.57283 -0.53990 -0.53631 -0.52980 -0.52715 -0.52446 -0.52408 -0.52087 -0.51786 -0.51492 -0.49488 -0.48812 -0.43969 -0.42734 -0.41498 -0.40967 -0.40873 -0.40582 -0.40160 -0.40010 -0.39678 -0.39439 -0.38988 -0.38348 -0.37914 -0.36602 -0.35103 -0.32552 -0.32430 -0.32246 -0.32016 -0.31760 -0.31620 -0.31503 -0.31167 -0.30807 -0.00353 0.01918 0.02950 0.03238 0.06058 0.06922 0.07994 0.08241 0.08630 0.11038 0.11396 0.12328 0.12835 0.13597 0.14044 0.14056 0.14580 0.15612 0.15831 0.16813 0.16847 0.17589 0.18051 0.18830 0.19132 0.19564 0.20406 0.20689 0.21079 0.21863 0.22350 0.22556 0.22823 0.23441 0.23538 0.24001 0.24706 0.24824 0.25659 0.25840 0.26020 0.26299 0.27060 0.27413 0.27691 0.28076 0.28824 0.29404 0.29735 0.30738 0.31508 0.31735 0.32188 0.33793 0.33994 0.35698 0.36319 0.38552 0.39733 0.40035 0.41336 0.41826 0.42739 0.43278 0.44340 0.46633 0.48203 0.49117 0.49609 0.49978 0.51135 0.51746 0.53531 0.53891 0.54718 0.55575 0.56078 0.56910 0.58273 0.58624 0.59798 0.60691 0.61711 0.63185 0.63409 0.64499 0.66560 0.67580 0.68220 0.68508 0.69183 0.71981 0.72813 0.78731 0.93911 0.95712 0.95792 0.96441 0.97772 0.98147 0.99090 0.99798 1.00333 1.00972 1.01647 1.02063 1.03421 1.04314 1.05402 1.06550 1.07682 1.08086 1.08454 1.09736 1.11093 1.11816 1.12580 1.13562 1.14198 1.14716 1.15469 1.18956 1.21979 1.22918 1.25121 1.26424 1.27744 1.28290 1.29062 1.30807 1.31527 1.32109 1.32986 1.33943 1.35451 1.35699 1.37183 1.38325 1.38403 1.39153 1.40776 1.41505 1.41894 1.42879 1.43613 1.44734 1.45124 1.46003 1.46260 1.47598 1.48792 1.49220 1.50404 1.50960 1.51461 1.52065 1.53508 1.54556 1.55796 1.57418 1.59097 1.61548 1.62335 1.64397 1.65772 1.67419 1.68392 1.69500 1.71053 1.72620 1.74427 1.75235 1.77333 1.77453 1.79123 1.81103 1.83133 1.89059 2.00631 2.03294 2.05058 2.05717 2.07287 2.12531 2.15840 2.18110 2.21057 2.22583 2.24447 2.28566 2.29684 2.30859 2.31945 2.34412 2.36022 2.38134 2.39787 2.41264 2.43306 2.45209 2.50293 2.59972 2.62401 2.63143 2.66666 2.70032 2.70187 2.71084 2.72233 2.73058 2.73906 2.75136 2.76283 2.77265 2.78939 2.80429 2.84381 2.89764 3.06681 3.08997 3.09276 3.10158 3.11149 3.11899 3.12833 3.13284 3.13519 3.14101 3.15212 3.15633 3.15780 3.17314 3.17559 3.19415 3.21233 3.22394 3.25375 3.30984 3.32252 3.33268 3.33667 3.34532 3.37031 3.37975 3.41780 3.57036 3.68398 3.70120 3.71728 3.73005 3.75678 3.77284 3.77668 3.79894 3.81218 3.81920 3.83093 3.84547 3.84840 3.87315 3.89208 3.90185 3.90744 3.90910 3.92437 3.93256 3.94058 3.94451 3.94924 3.95836 3.97041 4.00641 4.10232 4.21283 4.22980 4.39279 4.65112 4.66078 5.02140 5.02780 5.03456 5.05094 5.05550 5.06778 5.10130 5.12719 5.14850 5.33508 5.34884 5.36695 5.38332 5.40947 5.42675 5.44652 5.46594 5.49639 5.63574 5.64027 5.65451 5.69321 5.70618 5.71209 5.72487 5.74612 5.79341 6.33285 6.35795 6.37686 6.42028 6.45385 6.47706 6.57551 6.61228 6.65630 14.58534 49.88909 49.90236 49.90755 49.91901 49.92678 49.93224 49.94631 49.96632 49.99475 66.84374 66.86043 66.86329 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 1.122289 -0.466878 -0.525898 -0.434928 -1.071006 0.421729 0.326763 0.407891 0.329865 -0.768204 0.421807 -0.693470 0.323174 0.331941 0.382612 -0.698107 0.303129 -0.752882 0.401217 -0.665400 0.309051 -0.733035 0.429923 0.308898 -0.790091 0.379655 0.399471 -0.829230 0.418995 0.410718 -1.00000 4.70357279e-02 -6.10671954e-01 1.21718400e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1196 -1.5522 3.0938 3.4634 -126.2529 -115.3742 -103.2232 -14.9082 8.2301 3.7239 -11.3028 -0.4241 11.7269 -14.9082 8.2301 3.7239 -60.6562 -16.3837 14.2171 26.8669 35.9234 49.0233 14.5244 18.5877 4.3510 -19.2723 -3485.4777 -1402.8146 -920.1133 -168.4859 -26.9328 -129.3745 8.1070 159.0974 25.3148 -755.1086 -648.2977 -380.5734 -9.3049 -13.5664 -14.4545 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1012.5925589 6.398E-9 2.358E-5 -16.7185424,6.6711391,10.0474033,3.5983788,3.9777312,0.2690572 C01 [X(B1F3H17O9)] 0.7962511 0.2955409 1.0655089 -0.000046903 0.000058349 0.000055711 0.000001774 -0.000015211 -0.000003567 0.000001015 0.000001189 -0.000036209 -0.000000415 -0.000004064 -0.000008234 0.000065461 -0.000047986 -0.000040916 -0.000081895 0.000016789 0.000038964 0.000006160 0.000004319 0.000001076 0.000012884 0.000031929 -0.000037734 0.000045066 0.000020629 0.000006819 0.000021841 -0.000003959 -0.000017007 0.000000584 -0.000016328 -0.000000965 -0.000008766 0.000014214 -0.000000287 0.000027581 -0.000002688 -0.000003630 -0.000005051 0.000006896 0.000001999 0.000002501 -0.000002996 0.000013742 0.000004527 -0.000011006 0.000018301 -0.000005775 0.000002506 0.000009949 0.000019916 -0.000017503 -0.000002362 -0.000015345 0.000001403 0.000016337 -0.000023828 -0.000047891 -0.000015803 0.000008651 0.000010695 0.000000789 -0.000034409 -0.000039900 0.000031974 0.000001450 -0.000003730 -0.000035654 0.000006586 0.000010673 -0.000010494 0.000007189 -0.000003925 -0.000016038 -0.000014121 -0.000007114 0.000008614 0.000000966 0.000024143 0.000016710 -0.000017570 -0.000018427 -0.000007200 0.000032716 0.000015493 0.000024033 -0.000012789 0.000023502 -0.000008915 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:-.9331,-1.281,.0005;-.0001,-1.9015,.8828;-.2843,-1.1572,-1.2957;-2.0274,-2.1617,-.1744;-1.3057,.0003,.5102;-1.6026,.6223,-.1873;1.7834,-1.2434,1.1549;-2.0505,2.8385,1.7275;1.1447,-2.2571,-1.6819;-1.8156,2.1031,-1.2555;-1.838,2.7017,-.4766;1.0997,1.3372,-1.6352;.6173,.4943,-1.6625;-.8876,2.0991,-1.5407;1.1227,1.5481,-.677;-1.9192,3.5895,1.1066;-1.0101,3.8762,1.2599;2.6023,-.7423,1.2995;2.9725,-.6167,.3994;1.9889,-2.6951,-1.8866;2.1634,-3.2502,-1.1156;-2.3168,1.3291,2.6935;-1.9663,.7247,2.0039;-1.6612,1.307,3.4015;3.4383,-.3363,-1.3612;2.7447,.325,-1.5485;3.0319,-1.1846,-1.6339;.9745,1.5703,1.1772;.1403,1.0704,1.0748;1.636,.8658,1.3333; Gaussian 16 GINC-CIBELES2-164 LAMSABHI Optimization acidity/ CONF77 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:-.9331,-1.281,.0005;-.0001,-1.9015,.8828;-.2843,-1.1572,-1.2957;-2.0274,-2.1617,-.1744;-1.3057,.0003,.5102;-1.6026,.6223,-.1873;1.7834,-1.2434,1.1549;-2.0505,2.8385,1.7275;1.1447,-2.2571,-1.6819;-1.8156,2.1031,-1.2555;-1.838,2.7017,-.4766;1.0997,1.3372,-1.6352;.6173,.4943,-1.6625;-.8876,2.0991,-1.5407;1.1227,1.5481,-.677;-1.9192,3.5895,1.1066;-1.0101,3.8762,1.2599;2.6023,-.7423,1.2995;2.9725,-.6167,.3994;1.9889,-2.6951,-1.8866;2.1634,-3.2502,-1.1156;-2.3168,1.3291,2.6935;-1.9663,.7247,2.0039;-1.6612,1.307,3.4015;3.4383,-.3363,-1.3612;2.7447,.325,-1.5485;3.0319,-1.1846,-1.6339;.9745,1.5703,1.1772;.1403,1.0704,1.0748;1.636,.8658,1.3333; Optimization acidity/ CONF77 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/CONF77/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 1 1 1 1 3 5 5 5 6 7 8 8 9 10 10 11 12 12 12 15 16 18 18 19 20 20 22 22 25 25 28 28 2 3 4 5 9 6 23 29 10 18 16 22 20 11 14 16 13 15 26 28 17 19 30 25 21 27 23 24 26 27 29 30 1.4262 1.4548 1.4155 1.4284 1.8442 0.9806 1.7867 1.8854 1.8382 0.9709 0.9833 1.8117 0.9728 0.9826 0.9708 1.817 0.9716 0.9814 1.9334 1.8603 0.9655 0.9813 1.8764 1.8427 0.9659 1.853 0.9817 0.9652 0.9764 0.9793 0.978 0.9789 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 1 1 6 6 23 5 6 6 11 13 13 15 8 8 11 7 7 19 9 9 21 8 8 23 19 19 26 15 15 29 1 1 1 1 1 1 3 5 5 5 5 5 5 6 10 10 10 12 12 12 16 16 16 18 18 18 20 20 20 22 22 22 25 25 25 28 28 28 3 4 5 4 5 5 9 6 23 29 23 29 29 10 11 14 14 15 26 26 11 17 17 19 30 30 21 27 27 23 24 24 26 27 27 29 30 30 107.2477 108.1461 109.8839 106.7187 110.9763 113.61 118.7779 113.2114 139.3311 114.5764 103.0333 94.885 78.6445 163.6196 91.8747 93.2475 104.9043 103.0333 88.2535 92.7961 100.5404 104.6178 103.9638 104.3418 90.6085 95.802 104.3367 95.3164 104.9442 94.9275 108.0844 104.9895 96.128 91.6782 103.7959 87.5592 95.5399 103.0099 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 16 3 10 12 18 5 12 20 5 18 16 3 10 12 18 5 12 20 5 18 8 9 11 15 19 23 26 27 29 30 8 9 11 15 19 23 26 27 29 30 22 20 16 28 25 22 25 25 28 28 22 20 16 28 25 22 25 25 28 28 3 7 2 1 1 16 2 5 7 1 3 7 2 1 1 16 2 5 7 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 173.9106 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 176.1195 172.7677 167.0165 172.7997 165.7076 165.3626 168.2908 174.8246 164.9449 183.4071 189.3234 184.352 178.0427 177.5052 179.0129 179.8346 176.796 168.456 185.0092 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 2 4 5 2 2 2 3 3 3 4 4 4 1 1 1 23 29 1 1 6 6 29 29 1 1 6 6 23 23 5 5 6 6 14 14 13 13 15 15 13 13 26 26 11 11 17 17 7 7 30 30 7 7 19 19 9 9 21 21 1 1 1 1 1 1 1 1 1 1 1 1 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 10 10 10 10 12 12 12 12 12 12 12 12 16 16 16 16 18 18 18 18 18 18 18 18 20 20 20 20 3 3 3 5 5 5 5 5 5 5 5 5 20 20 6 6 6 22 22 22 22 22 22 28 28 28 28 28 28 10 10 16 16 16 16 25 25 25 25 28 28 28 28 22 22 22 22 25 25 25 25 28 28 28 28 25 25 25 25 9 9 9 6 23 29 6 23 29 6 23 29 21 27 10 10 10 8 24 8 24 8 24 15 30 15 30 15 30 11 14 8 17 8 17 19 27 19 27 29 30 29 30 23 24 23 24 26 27 26 27 15 29 15 29 19 26 19 26 21.3591 -94.3468 141.3879 154.4978 -54.3806 47.1597 36.0511 -172.8273 -71.287 -84.2016 66.92 168.4603 1.3297 -103.9657 -130.1979 68.6499 -10.8024 176.6507 68.9962 -30.2276 -137.8821 62.8297 -44.8248 69.3839 -24.4389 -47.2602 -141.0831 -149.9853 116.1919 -44.2462 60.801 -14.2586 93.1439 -106.6506 0.7519 -76.4407 15.0459 26.583 118.0695 -29.6157 73.058 -118.0245 -15.3508 19.8796 126.8988 -86.6665 20.3527 72.7563 -31.1337 -18.3605 -122.2505 -84.9227 2.5733 19.1924 106.6885 69.469 -25.9953 -35.7539 -131.2182 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00042 0.00064 0.00119 0.00191 0.00216 0.00240 0.00258 0.00300 0.00347 0.00369 0.00443 0.00456 0.00509 0.00540 0.00589 0.00661 0.00732 0.00780 0.00793 0.00855 0.00871 0.00908 0.00956 0.01028 0.01077 0.01097 0.01200 0.01234 0.01242 0.01301 0.01342 0.01450 0.01518 0.01608 0.01660 0.01731 0.01821 0.01836 0.01921 0.02018 0.02080 0.02215 0.02229 0.02338 0.02927 0.03545 0.04734 0.04936 0.05095 0.05510 0.06076 0.06197 0.06454 0.06705 0.06964 0.07003 0.07939 0.08636 0.09133 0.13284 0.14669 0.16730 0.20479 0.21652 0.23733 0.29303 0.38233 0.43252 0.44311 0.44544 0.44813 0.45726 0.46300 0.46589 0.46812 0.47364 0.48550 0.49193 0.49448 0.49657 0.49811 0.52548 0.52556 0.52660 Angle between quadratic step and forces= 70.60 degrees. 1 2 3 0.00132567 0.00001069 0.00000000 0.00001542 0.00000225 0.00000225 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 2.69512 2.74909 2.67491 2.69928 3.48499 1.85309 3.37633 3.56284 3.47373 1.83470 1.85808 3.42356 1.83838 1.85689 1.83452 3.43362 1.83598 1.85456 3.65361 3.51548 1.82448 1.85446 3.54591 3.48216 1.82521 3.50159 1.85516 1.82404 1.84517 1.85069 1.84811 1.84988 1.87182 1.88751 1.91784 1.86259 1.93690 1.98287 2.07307 1.97591 2.43179 1.99973 1.79827 1.65606 1.37261 2.85570 1.60352 1.62748 1.83093 1.79827 1.54031 1.61960 1.75476 1.82593 1.81451 1.82111 1.58142 1.67206 1.82102 1.66358 1.83162 1.65680 1.88643 1.83241 1.67775 1.60009 1.81158 1.52820 1.66749 1.79786 3.03531 3.07386 3.01537 2.91499 3.01592 2.89214 2.88612 2.93723 3.05126 2.87883 3.20106 3.30432 3.21755 3.10743 3.09805 3.12436 3.13871 3.08567 2.94011 3.22902 0.37279 -1.64666 2.46768 2.69649 -0.94912 0.82309 0.62921 -3.01641 -1.24419 -1.46960 1.16797 2.94019 0.02321 -1.81454 -2.27238 1.19817 -0.18854 3.08314 1.20421 -0.52757 -2.40650 1.09659 -0.78234 1.21098 -0.42654 -0.82485 -2.46236 -2.61774 2.02793 -0.77224 1.06118 -0.24886 1.62567 -1.86140 0.01312 -1.33414 0.26260 0.46396 2.06070 -0.51689 1.27510 -2.05992 -0.26792 0.34697 2.21480 -1.51262 0.35522 1.26984 -0.54339 -0.32045 -2.13367 -1.48218 0.04491 0.33497 1.86206 1.21246 -0.45370 -0.62402 -2.29019 0.00001 0.00004 0.00000 -0.00004 0.00002 0.00001 -0.00002 0.00003 0.00000 -0.00001 -0.00003 0.00002 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00001 0.00002 0.00001 -0.00000 0.00002 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00002 -0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00003 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00000 -0.00002 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00031 -0.00002 -0.00025 0.00116 -0.00006 -0.00132 0.00011 0.00143 -0.00003 -0.00021 0.00311 -0.00004 -0.00007 0.00004 0.00077 0.00001 0.00004 -0.00017 -0.00055 -0.00000 -0.00008 0.00213 0.00098 -0.00000 0.00255 0.00010 0.00001 -0.00000 -0.00014 -0.00006 -0.00012 -0.00017 0.00015 -0.00012 -0.00014 0.00011 0.00016 -0.00122 0.00026 -0.00061 0.00115 -0.00165 0.00229 0.00107 -0.00183 -0.00124 -0.00034 -0.00011 0.00007 -0.00163 -0.00005 -0.00033 -0.00002 0.00106 -0.00004 -0.00010 -0.00075 -0.00003 -0.00273 -0.00271 -0.00158 -0.00358 -0.00019 -0.00033 -0.00026 0.00014 0.00008 0.00001 0.00001 0.00026 0.00258 0.00010 0.00050 0.00033 0.00085 0.00104 -0.00022 -0.00011 -0.00076 -0.00058 -0.00120 0.00012 0.00034 0.00027 0.00051 0.00066 -0.00097 -0.00106 -0.00029 -0.00137 -0.00139 -0.00156 0.00369 -0.00286 -0.00001 0.00391 -0.00265 0.00020 0.00390 -0.00265 0.00020 -0.00493 -0.00171 0.01044 0.01460 0.01308 0.00240 0.00656 -0.00346 0.00070 -0.00068 0.00348 -0.00027 -0.00016 -0.00187 -0.00177 -0.00000 0.00011 -0.01230 -0.01251 -0.00032 -0.00020 0.00039 0.00051 -0.00016 -0.00044 -0.00007 -0.00035 -0.00091 -0.00090 0.00070 0.00071 0.00107 -0.00032 0.00004 -0.00135 -0.00125 -0.00137 -0.00106 -0.00117 0.00018 0.00026 0.00016 0.00024 0.00035 0.00084 0.00139 0.00188 -0.00004 0.00031 -0.00002 -0.00025 0.00116 -0.00007 -0.00133 0.00011 0.00143 -0.00003 -0.00020 0.00311 -0.00004 -0.00007 0.00004 0.00078 0.00001 0.00004 -0.00017 -0.00055 -0.00000 -0.00008 0.00213 0.00098 -0.00000 0.00255 0.00010 0.00001 -0.00000 -0.00014 -0.00006 -0.00012 -0.00017 0.00015 -0.00012 -0.00014 0.00011 0.00016 -0.00122 0.00026 -0.00061 0.00115 -0.00166 0.00229 0.00107 -0.00184 -0.00126 -0.00034 -0.00011 0.00007 -0.00163 -0.00005 -0.00033 -0.00002 0.00106 -0.00004 -0.00010 -0.00075 -0.00004 -0.00273 -0.00271 -0.00159 -0.00358 -0.00019 -0.00033 -0.00026 0.00014 0.00008 0.00001 0.00001 0.00027 0.00258 0.00010 0.00050 0.00033 0.00084 0.00104 -0.00022 -0.00011 -0.00076 -0.00058 -0.00120 0.00012 0.00034 0.00027 0.00050 0.00066 -0.00098 -0.00106 -0.00029 -0.00137 -0.00139 -0.00156 0.00369 -0.00286 -0.00001 0.00391 -0.00265 0.00020 0.00390 -0.00265 0.00020 -0.00493 -0.00171 0.01044 0.01460 0.01308 0.00240 0.00656 -0.00346 0.00071 -0.00068 0.00348 -0.00027 -0.00017 -0.00187 -0.00177 0.00000 0.00011 -0.01229 -0.01251 -0.00032 -0.00020 0.00040 0.00051 -0.00016 -0.00044 -0.00007 -0.00035 -0.00091 -0.00090 0.00070 0.00071 0.00107 -0.00032 0.00004 -0.00135 -0.00125 -0.00137 -0.00106 -0.00117 0.00018 0.00026 0.00016 0.00024 0.00035 0.00084 0.00139 0.00188 2.69509 2.74940 2.67490 2.69902 3.48615 1.85302 3.37500 3.56295 3.47516 1.83467 1.85788 3.42666 1.83834 1.85682 1.83456 3.43440 1.83599 1.85460 3.65344 3.51494 1.82448 1.85438 3.54804 3.48314 1.82520 3.50414 1.85525 1.82405 1.84517 1.85055 1.84804 1.84977 1.87166 1.88765 1.91771 1.86245 1.93702 1.98303 2.07184 1.97617 2.43118 2.00089 1.79661 1.65834 1.37368 2.85386 1.60226 1.62714 1.83081 1.79834 1.53869 1.61955 1.75443 1.82591 1.81557 1.82107 1.58131 1.67131 1.82098 1.66085 1.82891 1.65521 1.88285 1.83222 1.67742 1.59983 1.81172 1.52828 1.66749 1.79788 3.03558 3.07645 3.01546 2.91549 3.01625 2.89299 2.88716 2.93700 3.05116 2.87807 3.20048 3.30312 3.21767 3.10777 3.09832 3.12487 3.13937 3.08470 2.93905 3.22873 0.37141 -1.64805 2.46612 2.70019 -0.95198 0.82308 0.63312 -3.01905 -1.24399 -1.46569 1.16532 2.94039 0.01828 -1.81626 -2.26195 1.21277 -0.17546 3.08553 1.21077 -0.53103 -2.40579 1.09591 -0.77886 1.21071 -0.42670 -0.82672 -2.46413 -2.61773 2.02804 -0.78454 1.04867 -0.24918 1.62547 -1.86101 0.01364 -1.33430 0.26216 0.46389 2.06035 -0.51780 1.27420 -2.05921 -0.26721 0.34803 2.21448 -1.51258 0.35387 1.26859 -0.54475 -0.32151 -2.13485 -1.48200 0.04517 0.33513 1.86230 1.21281 -0.45286 -0.62263 -2.28831 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000010 0.006390 0.001327 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.727530e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 401 A 388 A 388 604 401 61 61 1066.8292535737 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) -0.0343774431 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.426198 0.000000 1.454756 2.319634 0.000000 1.415504 2.301122 2.303199 0.000000 1.428397 2.336688 2.375791 2.379821 0.000000 2.026331 3.175319 2.476514 2.816251 0.980611 0.000000 2.951887 1.920432 3.207563 4.139128 3.391918 4.092377 0.000000 4.604489 5.233066 5.312717 5.349690 3.176783 2.962863 5.629305 0.000000 2.846122 2.831042 1.844177 3.513408 3.988177 4.251165 3.079416 6.913641 0.000000 3.715924 4.889267 3.602212 4.404747 2.792755 1.838221 5.473774 3.081302 5.287377 0.000000 4.111927 5.139543 4.239806 4.876397 2.924822 2.112530 5.598259 2.218534 5.910908 0.982621 0.000000 3.696267 4.247243 2.872739 4.914732 3.489404 3.147946 3.861609 4.846196 3.594860 3.038014 3.440104 0.000000 2.884532 3.549573 1.916972 4.032707 2.943171 2.668338 3.509619 4.909593 2.801573 2.944897 3.508146 0.971559 0.000000 3.715133 4.760875 3.320782 4.617365 2.964128 2.126892 5.057037 3.546867 4.809042 0.970788 1.548767 2.130469 2.203378 0.000000 3.562194 3.948898 3.111475 4.892692 3.114888 2.919605 3.403749 4.185250 3.935719 3.045685 3.183830 0.981393 1.528762 2.256334 0.000000 5.090960 5.821015 5.565581 5.893125 3.689819 3.252514 6.088458 0.983255 7.165644 2.792852 1.816995 4.658807 4.866407 3.208422 4.074565 0.000000 5.309307 5.877427 5.691497 6.288720 3.958815 3.610146 5.833157 1.542104 7.135448 3.181183 2.253941 4.390826 4.756638 3.319092 3.704118 0.965474 0.000000 3.804842 2.879225 3.903816 5.061717 4.055495 4.664118 0.970881 5.886806 3.647960 5.843150 5.893412 3.898070 3.774004 5.321700 3.367822 6.264701 5.863642 0.000000 3.981765 3.274311 3.711139 5.264549 4.323912 4.776085 1.541962 6.239653 3.219241 5.749960 5.909343 3.385991 3.321606 5.103001 3.044182 6.490116 6.065317 0.981339 0.000000 3.754830 3.500796 2.807445 4.398487 4.885100 5.176068 3.376443 7.745939 0.972827 6.155916 6.764540 4.136865 3.479125 5.601692 4.496522 7.983090 7.878894 3.786931 3.242422 0.000000 3.835603 3.239396 3.225572 4.430997 5.024307 5.480947 3.053981 7.931750 1.531211 6.671546 7.200312 4.737669 4.087902 6.172891 4.929430 8.269702 8.154745 3.509236 3.144088 0.965857 0.000000 3.997467 4.368350 5.121198 4.527033 2.748615 3.051015 5.079095 1.811668 6.632273 4.055213 3.487462 5.514537 5.317888 4.534731 4.820657 2.790256 3.201629 5.516529 6.084924 7.463969 7.453320 0.000000 3.017279 3.466920 4.154269 3.616590 1.786675 2.223518 4.319099 2.133407 5.670478 3.542046 3.174487 4.797721 4.491069 3.951759 4.172186 3.002382 3.376349 4.849797 5.363361 6.517241 6.525764 0.981708 0.000000 4.335327 4.404249 5.480172 4.995276 3.192752 3.654051 4.839144 2.302059 6.813001 4.727133 4.125081 5.743894 5.612127 5.064758 4.944004 3.247026 3.407601 5.176473 5.846782 7.569964 7.469959 0.965238 1.544540 0.000000 4.674990 4.394115 3.812566 5.883375 5.110853 5.263751 3.145257 7.053122 3.008747 5.793502 6.152320 2.888697 2.956144 4.967579 3.062839 7.085553 6.663595 2.818394 1.842680 2.817964 3.190040 7.234330 6.454375 7.168624 0.000000 4.301637 4.289769 3.381588 5.553719 4.555103 4.565035 3.269920 6.328025 3.040456 4.903399 5.272446 1.933409 2.137171 4.042429 2.210503 6.281630 5.881896 3.044760 2.175547 3.131524 3.647840 6.679920 5.913718 6.699175 0.976423 0.000000 4.289702 4.005096 3.333508 5.355483 4.981547 5.180337 3.056067 7.301735 2.171151 5.869437 6.337091 3.176950 2.941123 5.114135 3.468209 7.403808 7.093915 2.997470 2.111938 1.852961 2.299867 7.324871 6.469975 7.320428 0.979345 1.539020 0.000000 3.626814 3.618024 3.890951 4.976558 2.847696 3.066289 2.927808 3.325966 4.780431 3.739899 3.453333 2.824868 3.057672 3.336848 1.860314 3.529294 3.043484 2.830732 3.062686 5.348840 5.468813 3.631831 3.169663 3.458904 4.018590 3.480510 4.441256 0.000000 2.799119 2.981343 3.280464 4.087192 1.885373 2.197978 2.839005 2.889988 4.436197 3.212809 2.996925 2.887147 2.837561 2.992606 2.064520 3.254037 3.038182 3.065612 3.365096 5.134772 5.249565 2.953740 2.328160 2.952162 4.334687 3.770928 4.558843 0.977975 0.000000 3.603474 3.246119 3.832956 4.985830 3.174880 3.586035 2.121849 4.199674 4.368619 4.488458 4.326075 3.053215 3.185993 4.018691 2.184184 4.484370 4.008743 1.876416 2.203694 4.813764 4.818346 4.205852 3.666830 3.917072 3.457456 3.134754 3.867419 0.978916 1.531585 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:-.2141,1.6171,-.141;-.9142,1.5831,1.1011;-1.0492,.9464,-1.1254;-.1075,2.968,-.5501;1.0465,.959,-.0063;1.3879,.6009,-.8529;-1.5914,-.0368,1.8793;3.8172,-.5406,.4018;-2.8584,.7969,-.8007;2.0871,-.5009,-2.1476;2.7735,-.8417,-1.5326;-.5052,-1.8659,-1.3435;-.7315,-.9231,-1.4059;1.3552,-1.1352,-2.0812;-.0319,-1.9237,-.4857;3.9816,-1.2645,-.243;3.6106,-2.0518,.1748;-1.7674,-.9275,2.2232;-2.2678,-1.3709,1.5048;-3.7827,.5526,-.6209;-3.9718,.9487,.2395;3.3844,.8818,1.437;2.5065,1.0245,1.0215;3.1904,.5578,2.3254;-3.0507,-2.0962,.0026;-2.229,-2.1644,-.5205;-3.4221,-1.2283,-.258;.766,-1.6205,1.1672;.9686,-.7156,.8566;-.0733,-1.5025,1.6571; 0.5934729 0.3529091 0.3087451 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= 1.62D-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= 397 397 397 397 397 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.59255891704 -1012.59255892 1 1.009298660621e+03 -4.549435160851e+03 1.460738959972e+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= 850000000 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= 4.61D+01 1.36D+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= 2.63D+00 1.89D-01. 90 vectors produced by pass 2 Test12= 2.14D-14 1.08D-09 XBig12= 4.92D-02 1.91D-02. 90 vectors produced by pass 3 Test12= 2.14D-14 1.08D-09 XBig12= 1.71D-04 9.64D-04. 90 vectors produced by pass 4 Test12= 2.14D-14 1.08D-09 XBig12= 3.31D-07 4.50D-05. 63 vectors produced by pass 5 Test12= 2.14D-14 1.08D-09 XBig12= 4.78D-10 1.29D-06. 7 vectors produced by pass 6 Test12= 2.14D-14 1.08D-09 XBig12= 4.42D-13 5.24D-08. 3 vectors produced by pass 7 Test12= 2.14D-14 1.08D-09 XBig12= 4.44D-16 2.28D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 523 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 118.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 121.214 -0.953 117.638 0.528 1.799 117.661 112.221 -0.350 110.907 -0.130 0.868 110.893 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT9726.200S Tue Aug 1 18:54:29 2023 -24.64715 -24.64138 -24.63282 -19.12852 -19.12308 -19.12234 -19.12079 -19.11692 -19.11605 -19.11390 -19.11284 -19.10708 -6.85001 -1.19373 -1.15327 -1.14595 -1.02186 -1.01968 -1.01506 -1.00840 -1.00558 -1.00319 -0.99979 -0.99252 -0.98645 -0.57283 -0.53990 -0.53631 -0.52980 -0.52715 -0.52446 -0.52408 -0.52087 -0.51786 -0.51492 -0.49488 -0.48812 -0.43969 -0.42734 -0.41498 -0.40967 -0.40873 -0.40582 -0.40160 -0.40010 -0.39678 -0.39439 -0.38988 -0.38348 -0.37914 -0.36602 -0.35103 -0.32552 -0.32430 -0.32246 -0.32016 -0.31760 -0.31620 -0.31503 -0.31167 -0.30807 -0.00353 0.01918 0.02950 0.03238 0.06058 0.06922 0.07994 0.08241 0.08630 0.11038 0.11396 0.12328 0.12835 0.13597 0.14044 0.14056 0.14580 0.15612 0.15831 0.16813 0.16847 0.17589 0.18051 0.18830 0.19132 0.19564 0.20406 0.20689 0.21079 0.21863 0.22350 0.22556 0.22823 0.23441 0.23538 0.24001 0.24706 0.24824 0.25659 0.25840 0.26020 0.26299 0.27060 0.27413 0.27691 0.28076 0.28824 0.29404 0.29735 0.30738 0.31508 0.31735 0.32188 0.33793 0.33994 0.35698 0.36319 0.38552 0.39733 0.40035 0.41336 0.41826 0.42739 0.43278 0.44340 0.46633 0.48203 0.49117 0.49609 0.49978 0.51135 0.51746 0.53531 0.53891 0.54718 0.55575 0.56078 0.56910 0.58273 0.58624 0.59798 0.60691 0.61711 0.63185 0.63409 0.64499 0.66560 0.67580 0.68220 0.68508 0.69183 0.71981 0.72813 0.78731 0.93911 0.95712 0.95792 0.96441 0.97772 0.98147 0.99090 0.99798 1.00333 1.00972 1.01647 1.02063 1.03421 1.04314 1.05402 1.06550 1.07682 1.08086 1.08454 1.09736 1.11093 1.11816 1.12580 1.13562 1.14198 1.14716 1.15469 1.18956 1.21979 1.22918 1.25121 1.26424 1.27744 1.28290 1.29062 1.30807 1.31527 1.32109 1.32986 1.33943 1.35451 1.35699 1.37183 1.38325 1.38403 1.39153 1.40776 1.41505 1.41894 1.42879 1.43613 1.44734 1.45124 1.46003 1.46260 1.47598 1.48792 1.49220 1.50404 1.50960 1.51461 1.52065 1.53508 1.54556 1.55796 1.57418 1.59097 1.61548 1.62335 1.64397 1.65772 1.67419 1.68392 1.69500 1.71053 1.72620 1.74427 1.75235 1.77333 1.77453 1.79123 1.81103 1.83133 1.89059 2.00631 2.03294 2.05058 2.05717 2.07287 2.12531 2.15840 2.18110 2.21057 2.22583 2.24447 2.28566 2.29684 2.30859 2.31945 2.34412 2.36022 2.38134 2.39787 2.41264 2.43306 2.45209 2.50293 2.59972 2.62401 2.63143 2.66666 2.70032 2.70187 2.71084 2.72233 2.73058 2.73906 2.75136 2.76283 2.77265 2.78939 2.80429 2.84381 2.89764 3.06681 3.08997 3.09276 3.10158 3.11149 3.11899 3.12833 3.13284 3.13519 3.14101 3.15212 3.15633 3.15780 3.17314 3.17559 3.19415 3.21233 3.22394 3.25375 3.30984 3.32252 3.33268 3.33667 3.34532 3.37031 3.37975 3.41780 3.57036 3.68398 3.70120 3.71728 3.73005 3.75678 3.77284 3.77668 3.79894 3.81218 3.81920 3.83093 3.84547 3.84840 3.87315 3.89208 3.90185 3.90744 3.90910 3.92437 3.93256 3.94058 3.94451 3.94924 3.95836 3.97041 4.00641 4.10232 4.21283 4.22980 4.39279 4.65112 4.66078 5.02140 5.02780 5.03456 5.05094 5.05550 5.06778 5.10130 5.12719 5.14850 5.33508 5.34884 5.36695 5.38332 5.40947 5.42675 5.44652 5.46594 5.49639 5.63574 5.64027 5.65451 5.69321 5.70618 5.71209 5.72487 5.74612 5.79341 6.33285 6.35795 6.37686 6.42028 6.45385 6.47706 6.57551 6.61228 6.65630 14.58534 49.88909 49.90236 49.90755 49.91901 49.92678 49.93224 49.94631 49.96632 49.99475 66.84374 66.86043 66.86329 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 1.122289 -0.466877 -0.525898 -0.434928 -1.071005 0.421729 0.326763 0.407891 0.329865 -0.768204 0.421807 -0.693470 0.323174 0.331941 0.382612 -0.698107 0.303129 -0.752882 0.401217 -0.665400 0.309051 -0.733035 0.429923 0.308898 -0.790091 0.379655 0.399471 -0.829231 0.418995 0.410718 -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 1.122289 -0.466877 -0.525898 -0.434928 -0.649276 -0.014456 0.012316 0.012913 -0.024902 -0.026484 0.005786 -0.010964 0.000483 -1.00000 4.70358375e-02 -6.10671934e-01 1.21718427e+00 1.21214195e+02 -9.52626636e-01 1.17637827e+02 5.27853724e-01 1.79946775e+00 1.17660854e+02 -9.4813 -0.0005 0.0003 0.0005 8.6771 11.9451 35.4355 39.2123 43.0945 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 35.3622 38.4559 43.0835 50.3648 59.8718 64.2699 70.4834 73.3651 79.0104 82.0456 96.7081 128.9241 136.5016 147.5568 157.9869 165.7148 168.9152 192.9870 196.7557 199.2067 203.5628 207.6317 209.6361 217.1396 255.5832 257.3524 287.4713 306.0599 345.6968 359.8902 397.2290 428.6113 436.5819 444.7768 450.3835 462.0785 481.4483 500.9925 501.7259 516.6964 523.1480 550.3597 595.3143 614.5195 625.0033 645.5245 694.0860 705.0989 725.4813 738.4496 752.1967 760.3858 811.6144 823.9008 872.2826 878.9742 951.2835 1068.9050 1245.0055 1612.5184 1619.4366 1625.3117 1634.8029 1648.8426 1659.0078 1664.0406 1665.9701 3396.1992 3441.0035 3445.8257 3460.6542 3467.9502 3492.8355 3515.3516 3534.5973 3572.2048 3588.7673 3664.8945 3698.2427 3711.7853 3715.4942 3823.8902 3828.3290 3829.0545 5.2986 6.7984 6.3246 9.3540 6.9926 8.9667 7.7902 8.1388 8.1123 7.5600 6.6554 6.6475 6.7747 6.6141 8.9252 7.4940 7.5015 7.4873 7.2303 7.2604 7.5897 7.2248 7.2244 6.3495 1.0673 1.1040 1.0909 1.1465 5.2039 5.2052 1.1911 1.0628 1.0771 1.0948 1.0898 1.0848 1.0983 2.1890 6.5811 5.1768 1.4973 1.0709 1.0538 1.0648 1.0587 1.0314 1.0655 1.0835 1.3543 1.5929 1.5137 1.0464 1.0556 1.1204 2.5156 1.2463 9.5350 10.2594 1.1901 1.0780 1.0743 1.0729 1.0710 1.0714 1.0743 1.0733 1.0748 1.0653 1.0616 1.0639 1.0660 1.0633 1.0656 1.0588 1.0621 1.0713 1.0715 1.0583 1.0685 1.0681 1.0659 1.0667 1.0708 1.0674 0.0039 0.0059 0.0069 0.0140 0.0148 0.0218 0.0228 0.0258 0.0298 0.0300 0.0367 0.0651 0.0744 0.0848 0.1313 0.1213 0.1261 0.1643 0.1649 0.1698 0.1853 0.1835 0.1871 0.1764 0.0411 0.0431 0.0531 0.0633 0.3664 0.3972 0.1107 0.1150 0.1210 0.1276 0.1302 0.1365 0.1500 0.3237 0.9761 0.8143 0.2414 0.1911 0.2200 0.2369 0.2437 0.2532 0.3024 0.3174 0.4200 0.5118 0.5046 0.3564 0.4097 0.4481 1.1277 0.5673 5.0838 6.9064 1.0869 1.6514 1.6600 1.6698 1.6865 1.7161 1.7421 1.7511 1.7575 7.2395 7.4062 7.4426 7.5219 7.5343 7.6597 7.7089 7.8181 8.0547 8.1310 8.3746 8.6101 8.6700 8.6692 9.1898 9.2465 9.2211 15.9930 2.6631 6.9524 2.3025 7.6308 2.9823 0.9878 0.2398 7.9867 2.6390 27.4724 25.8064 6.4302 0.0396 39.7952 64.9346 38.4956 49.5227 29.9063 96.3685 36.8926 32.4892 7.1956 75.7860 161.1457 99.7423 92.5997 146.5927 22.4459 18.5307 77.9429 166.5287 32.0614 141.1878 24.2365 115.4269 114.7303 61.2773 30.5853 56.2919 206.6387 83.4773 346.7994 234.0426 292.8370 27.5271 190.6336 1043.3423 158.9928 53.4610 181.3932 482.9153 152.4203 185.7270 298.9786 155.2338 630.2221 828.2058 153.6258 128.1692 173.5882 92.4379 118.0702 132.0414 103.0540 149.7048 232.5267 161.2808 481.8860 1170.3260 1853.8294 1169.3635 473.5364 680.1864 1002.9416 656.3265 562.0094 637.4809 282.8831 320.2402 668.4262 109.7301 140.3062 173.7751 0.01 -0.03 0.02 -0.01 0.00 0.01 0.01 -0.04 0.02 0.03 -0.04 -0.00 -0.00 -0.05 0.05 -0.00 -0.06 0.05 -0.08 0.04 -0.00 0.18 0.12 -0.15 0.00 0.01 -0.08 -0.04 -0.01 0.03 0.06 0.05 -0.05 -0.04 -0.06 0.09 -0.00 -0.06 0.06 0.02 -0.08 0.09 -0.04 -0.05 0.10 0.29 0.23 -0.25 0.61 0.07 -0.25 -0.10 0.04 0.01 -0.10 0.05 0.00 -0.01 0.04 -0.12 -0.04 0.07 -0.14 0.00 -0.10 0.05 0.00 -0.09 0.05 -0.00 -0.25 -0.00 -0.08 0.04 -0.00 -0.07 0.01 0.03 -0.06 0.04 -0.04 -0.06 -0.01 0.10 -0.05 -0.02 0.07 -0.08 0.02 0.07 -0.02 -0.04 -0.09 -0.05 -0.05 -0.11 -0.00 -0.02 -0.12 0.01 -0.04 -0.08 -0.03 -0.06 -0.06 0.01 -0.03 -0.05 0.13 -0.03 0.09 -0.02 0.10 0.11 0.03 0.11 0.16 0.11 -0.00 -0.01 0.09 0.04 0.03 -0.09 -0.04 -0.09 -0.01 -0.02 -0.12 0.14 -0.04 -0.06 -0.05 -0.04 -0.11 0.08 0.15 0.07 0.18 0.08 0.03 0.13 -0.03 0.08 0.08 0.01 0.09 0.03 0.16 0.26 0.16 0.14 0.29 -0.21 -0.03 0.22 -0.16 -0.05 0.10 -0.32 -0.14 0.16 0.01 0.10 0.08 -0.03 0.10 0.02 0.01 0.12 0.15 0.01 -0.10 -0.15 -0.00 -0.09 -0.13 0.05 -0.10 -0.08 0.01 -0.07 0.03 0.00 -0.11 0.02 0.00 0.01 -0.02 0.07 -0.05 0.10 -0.01 -0.12 0.00 -0.02 -0.12 -0.00 -0.02 -0.10 -0.01 0.08 0.18 0.01 0.00 0.10 0.03 0.04 -0.12 0.03 0.04 -0.07 0.06 -0.09 -0.03 0.02 -0.02 -0.01 -0.01 0.06 -0.14 0.03 -0.07 -0.04 0.01 0.06 0.10 0.10 0.06 0.15 0.21 -0.05 -0.11 -0.04 -0.07 -0.06 -0.06 -0.01 0.15 0.04 0.04 0.12 0.07 0.09 0.34 -0.21 0.02 0.16 -0.14 0.23 0.51 -0.12 -0.13 0.07 -0.10 -0.11 0.07 -0.07 -0.08 0.11 -0.05 -0.01 -0.08 0.01 -0.00 -0.08 0.02 -0.02 -0.09 -0.01 0.05 0.00 0.04 0.23 0.22 0.14 -0.12 -0.14 0.27 0.02 -0.07 -0.22 0.05 -0.01 -0.02 0.02 0.01 -0.04 -0.05 0.07 -0.25 0.01 0.06 0.05 -0.13 0.02 0.27 0.03 -0.04 -0.02 0.02 -0.01 0.01 0.04 -0.04 -0.07 0.01 -0.05 -0.01 0.02 -0.03 0.01 0.02 -0.08 -0.06 0.02 0.07 0.05 0.06 0.06 0.05 -0.07 0.08 -0.23 -0.05 0.05 -0.23 -0.14 0.01 0.22 -0.11 -0.20 0.32 -0.03 0.04 0.08 -0.02 0.01 0.03 -0.07 0.02 0.06 -0.05 -0.08 -0.20 -0.04 -0.04 -0.19 -0.07 -0.07 -0.14 -0.02 -0.02 -0.04 0.02 -0.03 -0.05 -0.05 0.02 -0.10 -0.06 0.02 -0.05 -0.15 -0.02 -0.10 0.03 -0.01 -0.11 -0.09 0.03 -0.04 -0.04 0.07 0.03 0.00 0.03 0.06 -0.17 -0.03 -0.04 0.10 -0.13 -0.04 0.06 0.07 0.24 0.04 0.03 0.11 0.06 -0.02 0.07 0.12 0.03 0.04 0.09 0.03 0.02 0.04 0.03 0.10 0.06 0.05 0.07 0.13 -0.13 -0.03 0.15 -0.14 -0.03 -0.15 -0.03 -0.04 -0.08 -0.07 -0.07 0.07 0.08 0.34 0.23 -0.09 0.45 0.10 -0.11 -0.12 0.08 -0.04 -0.05 0.15 -0.06 -0.10 0.01 -0.06 -0.17 0.04 -0.00 -0.12 0.04 -0.02 -0.06 -0.03 0.12 0.13 -0.06 0.12 0.11 -0.07 0.09 0.07 0.08 0.06 -0.03 0.05 0.03 -0.05 0.02 0.25 -0.10 0.28 0.08 0.10 -0.00 -0.11 -0.06 -0.03 -0.10 -0.07 -0.14 0.02 -0.10 -0.05 0.10 -0.02 0.05 -0.15 0.12 -0.07 -0.16 -0.09 -0.07 -0.09 -0.05 -0.04 0.13 -0.01 -0.07 0.12 0.00 -0.10 -0.12 0.02 -0.09 0.11 0.02 -0.02 0.12 -0.03 0.10 0.08 0.00 -0.15 0.06 -0.01 -0.08 -0.05 0.00 0.09 -0.25 0.16 0.09 -0.30 0.19 -0.11 0.05 0.05 -0.09 -0.00 -0.02 -0.16 0.00 0.02 0.02 -0.26 0.01 0.03 -0.18 0.01 -0.00 -0.26 0.05 -0.12 0.00 0.05 -0.09 -0.01 0.03 -0.12 0.04 0.05 -0.05 0.04 0.03 -0.10 0.15 0.00 -0.07 0.06 0.03 0.07 0.02 -0.03 -0.10 -0.04 0.11 -0.03 -0.01 0.12 0.04 0.08 0.01 0.18 -0.09 0.04 -0.09 -0.09 -0.01 0.14 0.07 0.22 0.13 -0.02 0.18 -0.12 0.03 -0.18 -0.10 0.04 -0.17 0.16 0.04 0.06 -0.11 0.02 -0.18 0.24 -0.11 0.07 0.28 -0.11 0.10 0.04 0.10 0.04 0.03 0.07 0.06 -0.08 -0.14 -0.03 -0.15 -0.08 -0.07 0.09 -0.02 -0.17 0.03 -0.06 -0.05 0.23 0.12 -0.08 0.05 -0.05 0.13 -0.00 -0.02 0.05 -0.03 -0.09 0.10 -0.13 -0.13 -0.21 -0.09 -0.10 -0.11 -0.07 -0.11 -0.12 0.02 0.09 -0.02 0.12 -0.08 0.04 0.03 0.05 0.00 -0.19 0.14 0.08 0.12 0.24 -0.16 0.02 0.11 -0.14 -0.02 -0.07 -0.09 0.09 -0.04 0.08 0.02 -0.06 -0.02 0.03 -0.23 0.10 0.02 -0.18 0.14 -0.21 -0.03 0.05 -0.15 -0.02 -0.03 0.02 -0.21 0.13 -0.12 0.05 0.01 0.16 -0.03 0.08 0.32 -0.09 0.12 0.04 -0.08 -0.08 -0.03 -0.09 -0.03 0.02 -0.05 -0.03 0.00 0.00 -0.05 -0.00 -0.07 0.05 0.06 0.03 -0.05 -0.14 -0.10 0.00 -0.17 -0.09 0.02 -0.15 -0.08 0.03 -0.13 -0.06 0.04 0.04 0.17 -0.16 0.04 0.18 -0.14 0.06 0.14 -0.13 -0.04 -0.03 0.00 0.09 -0.12 0.08 -0.14 0.04 0.04 -0.09 -0.00 0.10 -0.03 -0.04 -0.16 -0.07 -0.03 -0.17 -0.04 0.07 0.21 0.02 -0.03 0.01 -0.18 0.11 -0.02 0.10 -0.23 -0.08 0.07 -0.15 -0.01 0.25 0.12 -0.13 0.14 0.09 -0.09 0.04 -0.16 0.05 0.09 0.09 -0.04 0.12 -0.03 0.04 0.21 -0.07 0.05 -0.10 0.07 0.17 0.01 0.09 0.08 -0.16 0.04 -0.03 -0.19 -0.01 -0.01 -0.11 -0.03 -0.07 -0.08 -0.04 -0.14 -0.19 -0.03 -0.09 0.23 0.15 -0.01 0.19 0.15 -0.06 0.15 0.10 -0.04 -0.10 0.07 0.03 -0.09 0.05 -0.01 -0.08 0.09 0.07 -0.07 0.05 -0.02 -0.09 0.10 -0.02 -0.13 0.13 -0.02 0.06 0.04 -0.01 -0.13 -0.07 -0.00 -0.12 -0.06 0.00 0.21 -0.08 -0.14 0.00 -0.06 0.00 -0.16 0.06 -0.03 -0.02 -0.13 0.05 -0.01 -0.10 0.05 0.04 0.15 0.17 0.06 0.16 0.24 -0.04 -0.10 0.11 0.08 0.06 0.13 0.08 -0.05 0.01 0.14 -0.08 0.02 0.24 -0.09 -0.16 0.15 -0.05 -0.12 -0.15 0.01 -0.04 -0.18 0.00 -0.04 -0.11 -0.08 -0.03 -0.09 -0.05 -0.05 -0.15 -0.12 -0.05 -0.02 0.02 -0.08 0.00 0.08 -0.05 -0.05 0.02 -0.05 0.29 -0.10 0.15 0.18 -0.10 0.09 0.23 -0.14 0.07 0.02 -0.04 -0.04 0.09 -0.08 0.00 -0.06 0.03 -0.02 0.05 -0.03 0.01 0.00 -0.08 -0.11 0.05 0.03 -0.14 -0.07 -0.01 -0.02 0.01 -0.06 0.03 -0.13 -0.04 0.01 0.34 0.26 -0.14 0.27 0.20 -0.10 -0.17 0.01 0.13 0.02 0.05 0.03 0.39 0.20 -0.33 -0.00 0.04 0.03 0.03 -0.07 0.04 -0.19 -0.02 -0.07 -0.09 0.01 0.01 -0.09 -0.02 0.02 -0.13 -0.04 0.00 -0.13 -0.02 -0.01 -0.04 -0.05 -0.04 -0.01 -0.04 -0.08 -0.08 -0.04 -0.04 -0.09 -0.04 0.03 -0.05 0.06 0.08 -0.14 -0.06 0.05 0.05 0.10 0.12 -0.02 0.08 -0.00 0.02 0.08 0.06 -0.03 -0.00 0.03 -0.03 -0.09 0.04 -0.00 0.06 -0.01 -0.06 0.05 0.19 -0.03 -0.01 -0.03 -0.06 -0.03 -0.03 0.21 0.29 -0.36 -0.04 -0.01 -0.01 0.05 0.02 0.02 0.02 0.04 0.01 0.04 0.05 -0.01 0.05 -0.29 0.04 0.07 -0.29 -0.07 0.09 -0.06 -0.06 0.07 -0.20 0.04 -0.01 -0.01 -0.00 -0.05 -0.01 -0.03 0.07 0.38 -0.19 0.06 0.28 -0.11 0.06 0.01 0.04 0.11 -0.09 0.10 -0.10 -0.02 -0.08 -0.10 -0.01 -0.09 -0.12 0.00 -0.07 0.02 -0.01 -0.02 0.03 -0.09 0.00 0.06 -0.01 -0.08 0.02 -0.10 -0.00 0.09 -0.12 -0.03 0.02 0.01 -0.03 0.02 -0.10 -0.02 -0.06 -0.17 -0.05 0.07 -0.10 -0.06 -0.06 -0.08 0.03 0.06 -0.01 0.05 0.10 0.01 0.06 0.13 0.19 -0.24 0.08 0.02 0.02 -0.21 -0.05 0.01 -0.02 -0.06 -0.03 -0.05 -0.06 -0.00 -0.06 0.29 -0.05 -0.06 0.30 0.08 -0.10 0.04 0.04 -0.06 0.16 -0.06 -0.01 0.03 -0.00 0.03 0.03 0.04 0.04 0.26 -0.10 0.03 0.18 -0.04 -0.20 -0.05 0.05 -0.16 -0.06 0.06 0.22 0.03 0.16 0.20 0.01 0.20 0.26 0.01 0.16 -0.02 -0.02 0.02 -0.03 0.10 -0.02 -0.13 -0.06 0.04 0.04 -0.03 0.00 0.10 -0.04 0.01 0.04 0.03 -0.02 0.03 -0.01 -0.01 0.10 -0.04 0.03 0.02 -0.09 0.03 -0.14 -0.02 -0.06 0.05 0.05 -0.07 0.02 0.00 -0.06 0.05 0.03 -0.06 -0.05 -0.01 -0.00 0.27 -0.08 -0.03 -0.00 0.09 0.06 -0.01 0.01 0.03 -0.02 0.28 -0.01 -0.03 0.29 0.19 -0.05 0.13 0.05 -0.07 0.08 -0.01 0.04 -0.01 0.02 0.09 -0.04 0.02 0.00 0.06 -0.01 -0.03 0.04 0.02 0.25 -0.02 -0.03 0.24 0.10 -0.09 -0.19 0.00 -0.14 -0.17 -0.00 -0.18 -0.22 0.05 -0.13 -0.06 -0.03 0.03 -0.07 -0.01 0.03 -0.03 0.00 0.06 -0.06 -0.26 0.14 0.11 -0.30 0.16 -0.08 -0.12 0.07 0.09 -0.10 -0.05 0.13 -0.14 -0.02 0.02 -0.03 -0.05 0.14 -0.08 0.00 0.07 -0.10 -0.10 0.03 -0.22 -0.10 0.04 0.01 -0.01 -0.04 -0.03 -0.00 -0.14 0.03 0.00 -0.28 0.23 0.41 -0.16 0.05 0.19 -0.01 0.02 -0.02 -0.05 0.01 -0.03 -0.17 0.07 0.16 -0.01 0.05 -0.02 0.00 -0.03 -0.00 0.08 -0.05 0.01 0.01 0.02 0.00 0.04 0.01 -0.01 -0.14 0.01 0.01 -0.11 -0.06 0.05 -0.16 0.01 -0.07 -0.12 -0.00 -0.19 -0.28 -0.02 -0.10 0.06 0.00 -0.03 0.05 0.03 -0.05 0.01 -0.02 -0.03 0.08 0.20 -0.06 -0.05 0.21 -0.14 0.09 0.12 -0.02 0.02 0.03 -0.01 0.03 0.02 -0.01 0.05 -0.00 -0.01 -0.05 0.04 -0.02 0.05 0.08 -0.01 0.01 -0.02 0.01 -0.01 -0.02 0.06 -0.04 0.03 -0.01 -0.10 0.06 -0.01 0.01 -0.02 0.04 0.01 -0.01 0.06 -0.29 -0.02 0.24 0.08 0.06 0.07 0.09 -0.12 -0.08 -0.08 -0.00 0.13 -0.07 0.04 -0.03 0.01 0.02 -0.01 -0.05 -0.02 0.02 0.09 -0.02 -0.09 -0.10 0.08 -0.01 0.00 -0.16 0.12 0.01 -0.01 -0.02 0.00 -0.00 -0.01 0.03 0.02 -0.01 0.43 -0.02 -0.14 0.49 0.22 -0.11 0.20 -0.12 -0.13 -0.09 -0.16 -0.02 0.04 -0.16 0.08 -0.06 -0.09 0.01 -0.08 -0.07 0.07 -0.08 0.01 0.07 -0.12 -0.07 0.09 -0.00 -0.12 0.01 -0.13 -0.16 0.06 -0.09 -0.05 0.03 0.02 0.09 -0.03 -0.00 -0.02 -0.02 0.34 -0.02 -0.01 0.01 -0.08 -0.04 -0.02 -0.08 -0.01 -0.21 0.11 -0.00 -0.10 0.13 -0.06 0.01 -0.07 -0.10 -0.06 0.14 -0.08 0.02 -0.03 -0.01 0.04 -0.03 0.01 -0.01 0.11 0.01 0.08 0.06 -0.02 0.31 0.06 -0.05 0.31 0.06 -0.05 -0.03 0.00 0.01 -0.03 -0.00 0.02 -0.03 -0.04 -0.00 0.13 -0.05 -0.10 0.16 0.02 -0.07 0.13 -0.03 -0.05 0.15 0.27 -0.09 -0.09 0.30 -0.18 0.18 0.12 -0.02 -0.00 0.03 -0.02 0.02 0.02 -0.01 -0.02 0.04 -0.01 -0.02 0.03 -0.02 0.00 0.03 -0.03 -0.00 0.04 -0.03 0.10 0.05 0.24 0.06 -0.04 -0.00 -0.03 0.02 -0.05 -0.06 0.03 -0.02 -0.03 0.02 -0.06 0.04 -0.01 0.06 0.02 -0.02 0.11 -0.06 0.02 0.02 0.08 -0.06 0.04 0.06 -0.05 0.02 -0.06 -0.02 -0.01 -0.15 0.15 0.37 -0.04 0.12 0.34 -0.04 0.06 -0.04 0.05 -0.10 0.06 0.02 0.04 0.05 0.03 0.02 0.02 -0.01 0.02 0.04 -0.14 -0.17 -0.22 -0.02 -0.08 -0.05 -0.04 -0.10 -0.13 0.25 -0.17 -0.15 0.14 -0.11 -0.07 0.38 -0.27 0.06 -0.01 -0.03 0.00 -0.01 -0.03 0.00 -0.03 -0.02 0.01 0.02 -0.04 -0.01 -0.02 -0.05 0.00 0.02 0.05 -0.02 0.00 0.02 -0.06 0.07 -0.11 -0.00 0.03 0.01 -0.01 -0.06 0.07 -0.11 0.02 0.10 -0.19 0.18 0.10 0.35 0.07 0.07 0.29 -0.09 0.12 0.12 0.10 0.18 0.42 0.13 -0.12 0.03 -0.12 -0.06 -0.09 0.12 -0.01 -0.06 0.00 -0.01 0.03 0.01 0.07 -0.02 0.05 0.04 0.00 -0.03 0.08 0.05 -0.03 0.01 0.02 -0.04 0.14 0.07 -0.04 -0.07 0.01 0.04 -0.03 0.13 -0.02 -0.07 -0.00 -0.26 0.03 -0.29 -0.08 0.06 -0.08 -0.17 0.10 -0.13 0.00 -0.02 0.02 -0.02 -0.01 0.00 0.03 -0.04 0.01 0.03 -0.03 0.00 0.01 -0.01 0.04 0.04 0.01 0.05 0.06 0.04 0.06 -0.20 0.31 0.07 -0.01 -0.02 -0.01 0.18 -0.09 0.11 0.12 0.01 0.27 0.09 0.07 0.10 0.06 0.06 0.08 0.14 -0.04 0.17 0.04 0.10 0.14 -0.25 0.30 0.03 -0.09 0.26 0.09 0.09 0.04 0.08 0.02 0.05 0.13 -0.02 0.01 -0.01 -0.00 0.02 -0.01 0.01 -0.25 -0.22 -0.04 -0.08 -0.07 0.12 -0.24 -0.19 -0.11 -0.07 -0.08 -0.05 -0.00 0.01 -0.07 -0.03 -0.01 -0.06 0.05 -0.14 -0.04 0.08 -0.06 0.00 0.05 -0.03 -0.03 -0.02 -0.05 0.06 -0.04 0.00 -0.16 0.07 -0.03 -0.04 -0.01 -0.04 -0.05 -0.05 -0.12 -0.06 -0.06 -0.13 0.07 0.02 0.11 0.08 0.05 0.06 0.09 -0.04 0.08 -0.04 0.05 0.08 -0.00 0.08 0.06 -0.00 -0.02 0.13 0.06 -0.01 0.06 0.03 -0.03 0.05 0.00 -0.00 0.13 -0.03 0.05 0.03 -0.11 0.08 0.01 -0.02 0.00 0.02 -0.02 0.12 -0.05 0.16 -0.34 0.08 -0.09 -0.15 -0.07 0.18 -0.04 0.08 0.18 -0.06 0.10 0.20 -0.02 0.09 -0.04 0.35 -0.14 -0.00 0.24 -0.07 0.12 0.45 -0.09 -0.02 -0.06 -0.06 0.00 -0.06 -0.03 0.01 -0.05 -0.02 -0.04 -0.01 -0.07 0.09 -0.04 0.01 -0.23 0.12 -0.03 -0.05 0.01 -0.04 -0.08 -0.07 -0.18 -0.09 -0.07 -0.19 -0.03 -0.04 -0.13 0.11 0.11 0.12 0.12 0.08 -0.05 -0.07 0.07 0.08 -0.04 0.11 0.08 0.04 -0.02 -0.04 -0.06 -0.04 -0.02 -0.01 0.00 0.05 -0.01 -0.02 -0.02 -0.02 0.10 0.09 -0.11 0.15 0.10 0.00 -0.02 -0.05 0.01 -0.10 -0.01 0.07 0.24 -0.08 0.17 0.14 -0.01 0.26 -0.09 0.09 0.25 -0.10 0.12 0.30 -0.08 0.10 0.05 -0.21 0.12 0.03 -0.23 0.08 0.02 -0.26 0.05 -0.05 -0.06 0.07 -0.01 -0.09 0.01 -0.07 -0.01 0.03 0.00 -0.00 -0.01 0.02 -0.00 0.00 -0.02 0.01 -0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.02 -0.01 -0.04 -0.01 0.19 0.11 0.27 0.03 -0.08 -0.03 -0.02 0.01 -0.01 0.01 0.01 0.01 0.01 -0.02 0.00 -0.09 -0.05 -0.09 -0.04 -0.04 -0.17 0.04 -0.02 -0.07 -0.16 -0.00 -0.05 0.00 -0.06 -0.06 0.10 -0.09 -0.04 0.39 0.04 0.18 0.22 0.12 0.26 -0.01 -0.02 -0.02 -0.02 -0.04 -0.01 0.02 0.07 0.06 0.03 0.01 0.04 0.01 0.09 0.07 -0.07 -0.10 -0.28 -0.02 -0.01 -0.20 0.00 -0.02 -0.11 -0.24 0.07 0.21 -0.12 0.01 0.10 -0.26 0.22 0.16 0.01 0.00 0.02 -0.02 0.01 -0.01 0.06 -0.03 0.00 0.02 -0.00 0.01 0.02 0.01 0.03 -0.02 0.04 0.00 0.02 0.02 0.06 0.07 0.23 0.18 -0.04 -0.00 -0.00 -0.23 0.07 -0.23 -0.14 0.17 -0.30 -0.07 -0.02 -0.03 -0.05 -0.02 -0.03 -0.18 0.01 -0.07 -0.06 -0.03 -0.04 0.19 0.10 0.34 -0.35 0.29 0.22 0.04 0.00 0.02 0.04 0.03 0.01 -0.03 -0.03 0.01 -0.02 -0.06 0.03 0.02 -0.18 -0.14 -0.00 -0.08 -0.07 0.06 -0.22 -0.15 0.02 0.03 -0.06 0.02 0.03 -0.07 0.02 0.03 -0.04 -0.01 0.03 0.06 -0.02 0.02 0.01 -0.02 0.04 0.03 0.00 0.00 -0.00 -0.01 -0.00 -0.01 -0.00 -0.00 0.01 0.00 0.00 0.00 0.01 0.01 -0.00 -0.00 -0.01 -0.00 -0.04 -0.00 -0.06 0.04 0.04 -0.05 0.04 0.06 0.25 -0.00 -0.01 0.01 0.03 0.02 -0.01 0.00 -0.01 0.00 0.03 -0.00 -0.02 0.03 -0.04 0.02 -0.01 -0.00 0.01 0.01 -0.01 -0.01 -0.18 0.07 -0.02 -0.01 0.01 0.00 0.02 -0.05 0.03 0.02 -0.01 0.03 -0.50 0.64 -0.38 -0.00 0.01 0.00 0.01 0.01 -0.02 -0.03 -0.16 -0.07 0.02 -0.03 -0.02 0.01 0.06 -0.04 0.01 0.01 0.14 -0.00 -0.01 -0.00 0.01 -0.01 0.00 0.01 0.01 0.01 0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 0.02 -0.01 -0.01 -0.00 -0.02 -0.12 -0.15 0.18 0.01 0.02 0.08 -0.01 0.02 -0.03 -0.09 -0.04 0.02 0.00 -0.01 0.01 -0.00 -0.01 0.02 -0.07 0.08 -0.09 0.02 -0.01 -0.00 -0.03 0.02 0.02 0.58 -0.25 0.06 -0.00 0.00 0.00 0.01 -0.02 0.01 0.00 -0.00 0.01 -0.16 0.19 -0.12 -0.00 -0.05 -0.02 -0.03 -0.03 0.05 0.08 0.58 0.23 0.01 -0.01 -0.01 0.01 0.01 -0.01 0.01 0.01 0.04 0.01 0.00 -0.00 0.01 -0.00 -0.01 0.01 0.01 -0.01 0.00 0.00 -0.00 0.01 0.00 0.00 0.01 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 0.01 -0.00 -0.01 -0.01 -0.06 0.05 -0.01 -0.02 -0.03 -0.00 -0.03 0.02 0.13 0.13 -0.04 -0.01 0.01 -0.01 0.01 0.01 -0.03 0.10 -0.13 0.16 -0.03 0.00 0.00 0.03 0.01 -0.02 -0.55 0.09 -0.40 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.03 0.02 -0.00 -0.02 -0.04 0.00 -0.06 -0.05 0.07 0.09 0.58 0.25 0.00 -0.00 0.00 -0.01 0.01 -0.01 -0.01 -0.00 0.01 0.01 0.01 0.01 -0.02 0.01 -0.00 0.01 -0.01 0.01 0.01 0.00 -0.01 -0.03 -0.02 -0.03 -0.02 -0.00 0.03 0.02 -0.00 -0.00 0.02 0.02 -0.01 0.02 0.02 -0.01 0.01 0.01 0.03 -0.00 -0.00 0.00 0.11 0.21 0.58 0.01 -0.00 -0.00 0.01 0.00 -0.00 -0.01 0.01 -0.00 -0.06 -0.01 0.01 -0.00 0.01 0.03 -0.00 0.02 -0.00 0.00 0.00 -0.00 -0.05 0.01 -0.03 0.00 -0.00 0.00 -0.01 0.03 -0.01 0.03 0.03 -0.04 -0.50 -0.53 0.10 -0.00 -0.00 -0.00 0.00 0.01 -0.01 -0.01 0.04 0.01 -0.01 0.00 0.02 0.00 -0.11 0.05 0.04 -0.02 -0.14 0.00 -0.00 0.00 0.02 -0.01 0.01 -0.00 0.01 -0.01 -0.01 -0.00 0.00 0.20 0.01 0.12 0.12 0.14 -0.19 -0.19 -0.02 -0.10 -0.10 -0.15 0.19 0.07 0.02 0.20 0.15 -0.04 -0.03 -0.00 0.07 -0.09 -0.00 0.20 0.29 0.00 -0.01 -0.01 -0.03 -0.06 -0.01 0.00 -0.01 0.00 -0.04 -0.03 -0.03 -0.07 0.08 0.03 -0.01 0.02 0.01 0.00 -0.01 -0.00 0.02 0.04 0.11 0.01 0.00 -0.01 0.01 0.03 -0.03 -0.00 0.01 -0.00 -0.36 -0.18 0.00 -0.04 0.01 -0.02 -0.19 -0.11 0.27 0.34 -0.12 0.02 -0.00 -0.00 0.01 -0.00 -0.08 0.02 0.05 -0.00 -0.06 0.01 0.04 -0.01 -0.20 0.09 0.00 0.03 -0.14 0.06 0.01 -0.02 -0.01 0.01 0.26 -0.00 0.15 -0.15 -0.07 -0.11 0.05 0.19 -0.07 -0.19 -0.18 -0.26 -0.35 -0.20 -0.09 0.04 0.12 0.04 -0.05 0.09 0.05 -0.02 0.25 -0.02 0.02 0.02 0.02 0.05 -0.00 0.01 0.04 0.01 0.17 0.08 0.03 0.17 -0.21 -0.24 0.06 -0.04 -0.03 -0.01 0.01 0.01 0.05 -0.04 -0.04 0.00 -0.02 0.01 -0.02 0.04 -0.02 -0.01 0.01 -0.01 -0.20 -0.15 0.02 0.06 -0.01 0.03 0.18 -0.02 -0.23 -0.25 0.07 -0.01 -0.02 -0.01 0.01 0.00 0.09 0.02 -0.10 -0.05 -0.01 -0.00 0.01 -0.01 -0.01 -0.01 -0.07 -0.03 0.03 -0.05 0.01 0.01 -0.02 0.00 0.02 -0.03 -0.01 -0.04 0.01 0.01 0.03 0.04 0.00 0.00 -0.04 0.05 0.05 -0.05 0.02 -0.01 -0.01 0.10 0.16 -0.19 0.00 -0.01 -0.00 0.01 0.00 0.01 -0.05 -0.10 0.02 -0.00 0.00 0.00 0.02 0.02 0.17 -0.08 0.10 -0.03 0.01 -0.15 -0.02 0.01 -0.02 -0.02 -0.03 0.14 0.26 -0.00 -0.00 0.00 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.01 0.01 -0.00 -0.05 0.00 -0.00 -0.29 -0.25 0.43 0.60 -0.03 0.12 0.00 0.00 -0.00 -0.01 -0.01 -0.01 0.01 0.00 -0.00 0.00 0.01 0.00 -0.10 -0.01 -0.12 0.00 -0.02 0.01 -0.01 -0.01 0.00 0.01 0.02 0.00 0.00 -0.01 -0.02 -0.00 -0.01 0.02 -0.01 -0.02 -0.00 0.09 0.21 -0.05 -0.25 0.09 0.10 -0.02 -0.04 0.04 -0.10 0.24 -0.13 0.02 -0.00 -0.01 -0.00 0.03 0.04 -0.02 -0.00 -0.01 -0.22 -0.03 0.31 -0.18 0.26 0.36 -0.07 -0.19 0.01 0.00 0.00 0.00 -0.02 -0.03 -0.08 0.00 0.00 -0.00 0.04 -0.03 -0.01 -0.00 -0.01 0.01 -0.02 0.05 -0.02 0.01 0.00 -0.00 0.04 0.03 -0.06 -0.08 -0.02 -0.03 0.01 0.00 -0.01 -0.03 -0.33 -0.01 0.28 0.10 -0.08 0.00 -0.01 0.00 0.13 -0.10 -0.19 -0.00 0.22 -0.06 -0.00 -0.01 0.02 -0.01 -0.01 0.02 -0.00 0.03 -0.02 -0.00 -0.02 -0.02 0.01 0.01 0.01 0.01 0.04 -0.01 -0.33 0.24 0.47 0.02 0.02 -0.03 0.09 -0.23 0.12 -0.01 -0.00 0.01 -0.01 -0.01 0.00 0.00 -0.00 -0.00 0.18 0.04 0.07 0.03 -0.05 -0.06 0.05 -0.14 -0.04 0.00 -0.00 -0.00 -0.01 0.02 0.03 0.01 -0.01 -0.01 -0.00 0.23 -0.15 0.00 0.01 -0.00 0.02 0.01 -0.00 -0.01 -0.00 -0.00 -0.02 -0.00 0.03 0.04 0.01 0.01 0.00 -0.01 0.01 -0.02 0.21 -0.07 -0.28 -0.14 -0.01 0.01 -0.01 0.00 0.26 -0.12 -0.14 -0.07 0.30 -0.19 0.00 -0.02 0.01 -0.01 0.02 0.01 0.00 0.02 -0.01 -0.01 -0.03 0.00 0.02 0.01 -0.00 -0.03 -0.08 0.01 -0.23 0.04 -0.02 0.24 0.21 -0.21 -0.06 0.16 -0.09 0.01 0.00 0.01 -0.10 -0.16 0.04 0.01 -0.00 0.01 -0.15 -0.06 -0.28 -0.04 0.03 -0.25 0.03 0.33 0.02 0.01 -0.01 -0.02 -0.10 0.23 0.34 0.01 0.00 -0.00 -0.04 -0.08 0.08 -0.00 -0.00 0.00 -0.01 0.01 -0.00 -0.01 -0.03 0.01 0.02 0.00 -0.05 -0.09 0.24 0.09 -0.01 0.00 -0.00 0.05 -0.12 0.10 0.17 0.07 -0.02 0.00 -0.01 -0.00 0.24 -0.03 0.11 -0.01 0.15 -0.06 0.00 0.02 0.01 -0.01 -0.03 0.00 0.01 0.01 0.01 -0.00 0.02 -0.03 -0.01 -0.01 0.01 -0.02 0.01 0.00 0.16 -0.05 -0.06 0.23 0.14 -0.12 0.01 -0.03 0.02 0.01 -0.00 0.00 -0.12 -0.13 0.07 -0.00 0.00 -0.01 0.15 0.07 0.42 -0.09 0.09 -0.16 0.10 -0.41 -0.10 0.01 -0.00 -0.02 -0.11 0.18 0.23 0.00 0.00 0.00 -0.01 0.02 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.02 0.01 0.13 0.03 -0.23 -0.31 0.25 0.04 0.00 -0.00 0.00 -0.00 0.03 -0.01 -0.04 -0.02 0.01 -0.01 0.01 0.00 -0.21 0.03 -0.09 -0.04 -0.13 -0.02 -0.01 -0.00 -0.02 0.02 0.01 -0.02 -0.02 -0.03 -0.01 0.01 0.01 0.03 -0.01 0.01 0.00 0.05 0.08 0.00 0.35 0.06 0.38 0.09 0.06 -0.06 0.04 -0.12 0.03 0.02 0.00 -0.01 -0.03 -0.02 0.03 0.00 -0.01 0.01 -0.23 -0.07 -0.15 -0.14 0.20 0.19 -0.11 0.21 0.09 -0.00 -0.00 -0.01 -0.02 0.07 0.11 -0.02 -0.01 -0.01 0.10 0.35 -0.32 -0.00 0.00 0.01 0.00 0.11 -0.04 0.00 -0.01 0.00 0.04 0.03 -0.06 -0.10 0.09 0.02 0.01 -0.00 0.01 -0.09 -0.10 -0.13 -0.10 -0.09 -0.13 0.00 -0.00 -0.00 -0.11 0.07 0.12 0.05 -0.17 0.12 -0.01 0.01 -0.01 0.03 0.00 -0.01 -0.01 -0.02 -0.02 0.01 0.02 0.02 -0.03 -0.01 0.02 0.09 0.20 -0.02 -0.16 -0.08 -0.30 0.12 0.07 -0.06 0.12 -0.29 0.17 0.01 -0.00 -0.01 0.02 0.07 0.01 0.00 -0.02 -0.00 0.00 -0.02 -0.14 -0.12 0.18 0.35 -0.17 0.06 0.10 -0.01 -0.01 -0.01 0.02 0.07 0.16 0.00 0.01 0.01 0.04 -0.28 0.16 -0.00 0.01 -0.02 0.03 -0.11 0.05 0.00 -0.01 0.00 0.04 0.03 -0.07 -0.11 0.08 0.01 0.01 0.01 -0.01 -0.04 0.30 -0.13 -0.24 -0.04 0.18 0.00 -0.01 0.00 0.07 -0.05 -0.08 0.09 0.13 0.12 0.03 0.02 0.06 -0.10 -0.03 0.03 0.11 0.08 0.09 -0.04 -0.00 -0.08 0.02 -0.07 -0.10 -0.10 -0.03 -0.17 0.07 0.00 0.04 0.21 0.06 -0.04 -0.04 0.07 -0.05 -0.01 0.02 -0.01 0.23 0.33 -0.11 0.00 0.00 -0.00 -0.01 -0.01 -0.09 0.20 -0.19 0.40 -0.23 0.03 0.13 -0.03 -0.02 -0.01 0.17 0.04 0.28 -0.01 0.00 -0.00 0.16 -0.00 -0.12 -0.01 -0.00 0.00 0.01 0.00 0.00 -0.00 0.00 0.01 -0.02 -0.21 -0.03 0.05 0.04 0.03 0.00 -0.00 0.01 -0.12 -0.12 -0.17 0.03 0.02 0.03 0.00 -0.00 -0.00 -0.06 -0.04 -0.15 0.12 0.05 0.19 0.12 0.12 -0.08 0.07 -0.12 -0.24 0.01 -0.02 0.23 -0.10 0.28 -0.04 -0.06 -0.25 0.14 0.11 -0.15 0.16 -0.38 0.16 0.22 -0.10 -0.03 0.02 -0.01 -0.03 -0.08 0.00 -0.00 0.01 -0.08 -0.18 0.00 0.00 -0.00 0.01 -0.13 -0.05 -0.15 -0.08 0.08 -0.19 0.06 0.21 -0.00 0.01 0.01 0.01 -0.07 -0.02 -0.13 0.01 -0.00 -0.01 -0.05 0.06 0.00 -0.01 -0.00 0.00 0.08 0.07 -0.01 0.00 -0.00 -0.00 0.02 0.06 -0.02 -0.05 -0.02 -0.02 -0.00 0.00 -0.00 0.05 -0.05 0.08 0.06 0.01 -0.06 0.01 0.00 -0.00 0.22 -0.05 -0.01 -0.06 0.20 -0.17 0.16 -0.13 0.01 -0.06 0.14 -0.15 -0.08 0.18 0.05 -0.17 -0.16 0.07 0.26 -0.08 0.03 0.30 -0.10 0.04 0.15 -0.09 -0.14 -0.16 -0.04 0.03 0.06 -0.21 0.04 0.02 -0.00 0.00 -0.11 -0.27 -0.00 0.00 -0.02 -0.00 -0.08 -0.03 0.17 -0.25 0.30 -0.05 -0.06 -0.14 0.03 0.02 0.02 0.01 -0.10 -0.03 -0.19 -0.01 -0.01 0.01 0.12 -0.10 -0.02 -0.00 0.00 -0.01 0.08 -0.00 0.02 -0.02 0.01 -0.01 -0.03 -0.00 -0.01 -0.00 -0.03 -0.02 0.01 0.01 -0.00 -0.10 0.10 -0.20 -0.16 -0.04 0.10 -0.01 0.01 -0.00 -0.07 0.02 -0.03 0.08 -0.03 0.14 -0.01 0.02 0.04 -0.05 -0.02 0.06 0.08 0.02 0.02 0.01 0.00 -0.05 -0.04 -0.02 -0.08 -0.05 0.11 -0.14 0.02 -0.02 -0.06 -0.12 -0.10 0.11 0.05 -0.16 0.07 0.03 -0.01 0.02 -0.34 -0.32 0.26 0.01 -0.01 0.01 -0.16 -0.06 -0.08 -0.35 0.39 -0.27 0.00 0.14 0.03 0.03 0.02 0.01 -0.18 -0.05 -0.32 -0.00 0.00 0.00 0.02 -0.04 0.02 -0.01 0.00 -0.00 0.01 -0.00 0.01 0.01 0.01 0.00 -0.02 -0.04 0.04 0.08 -0.08 -0.02 0.01 0.01 -0.00 -0.01 0.06 -0.04 -0.08 -0.03 0.01 -0.00 -0.01 0.00 0.01 -0.02 -0.01 0.03 0.02 0.05 0.01 -0.00 0.01 -0.02 0.01 0.00 0.02 0.02 0.01 -0.01 -0.01 -0.00 0.01 -0.02 -0.03 0.05 0.11 -0.06 0.08 -0.03 -0.03 0.05 0.00 0.00 0.03 -0.10 0.02 -0.00 -0.00 -0.01 0.05 0.11 -0.00 -0.01 -0.01 -0.01 -0.08 -0.02 -0.02 -0.07 0.11 0.34 0.18 0.06 -0.11 -0.01 -0.00 -0.00 0.03 0.00 0.05 0.01 -0.01 -0.00 -0.42 0.16 0.20 -0.00 -0.00 0.01 0.01 0.07 -0.02 -0.00 0.00 -0.00 -0.01 -0.03 -0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.01 0.30 0.16 0.43 -0.03 -0.07 -0.19 0.01 0.01 0.01 -0.01 0.04 0.10 -0.20 -0.14 -0.30 -0.01 -0.01 -0.01 0.00 0.00 -0.01 -0.00 -0.00 0.01 -0.00 -0.00 0.01 0.00 -0.00 0.00 0.08 0.16 -0.04 0.03 0.03 0.11 0.07 -0.03 0.05 -0.19 0.63 -0.24 -0.00 -0.00 -0.00 -0.09 0.00 0.10 0.00 -0.01 0.00 0.25 0.04 -0.18 -0.09 0.10 0.04 -0.04 0.02 0.03 0.00 0.00 -0.00 -0.02 -0.00 -0.03 -0.00 -0.00 -0.01 -0.02 0.09 -0.05 0.03 -0.01 -0.00 -0.07 -0.11 0.02 -0.00 0.00 -0.00 0.00 -0.06 -0.03 -0.02 -0.01 -0.01 -0.01 -0.03 0.00 0.06 0.40 0.04 -0.16 -0.01 0.28 0.00 -0.00 0.01 -0.09 -0.01 -0.08 0.01 -0.03 0.03 0.00 -0.00 -0.01 -0.01 0.00 0.01 0.01 -0.00 0.00 0.00 0.01 -0.01 -0.02 -0.02 -0.01 0.03 0.01 -0.01 0.48 -0.16 -0.12 -0.35 0.11 -0.21 -0.04 0.12 -0.05 -0.00 0.00 0.01 0.11 -0.13 -0.19 -0.00 -0.00 -0.00 0.03 0.01 0.04 -0.01 0.02 0.05 0.02 -0.04 -0.02 0.01 -0.01 0.00 0.00 0.03 0.06 -0.03 -0.01 0.02 0.01 0.05 -0.05 0.01 -0.00 0.00 -0.02 -0.01 -0.00 0.01 -0.02 0.00 0.01 0.36 0.14 0.01 0.03 0.02 0.00 -0.01 0.00 -0.02 0.06 -0.05 -0.06 -0.03 0.03 -0.02 0.01 0.00 0.40 -0.09 0.02 -0.04 0.31 -0.12 -0.00 0.00 0.00 0.01 0.01 -0.02 -0.01 -0.00 -0.01 -0.00 -0.00 0.01 0.00 0.00 0.03 0.04 0.17 -0.02 0.39 -0.13 -0.10 0.34 -0.10 0.20 0.02 -0.09 0.03 -0.01 -0.01 -0.00 -0.14 0.14 0.22 0.00 0.01 -0.00 0.12 0.03 -0.10 0.05 -0.09 -0.16 -0.07 0.01 0.04 -0.01 0.00 -0.00 -0.01 -0.02 -0.06 -0.02 -0.01 0.01 -0.04 0.06 -0.02 -0.00 0.00 0.01 0.00 0.06 -0.02 -0.01 0.01 -0.00 -0.01 -0.25 -0.09 0.01 -0.04 -0.02 -0.01 0.00 0.00 0.09 -0.10 0.16 0.07 -0.02 -0.19 -0.01 0.00 0.01 0.20 -0.15 -0.30 0.08 0.35 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 0.08 0.10 -0.02 -0.13 0.05 0.07 -0.30 0.08 -0.16 0.02 -0.07 0.02 -0.00 0.00 0.01 0.06 -0.16 -0.15 0.00 0.01 -0.01 0.19 0.04 -0.13 -0.00 -0.00 -0.06 -0.19 -0.03 0.10 0.01 -0.00 0.00 -0.00 0.02 0.03 0.01 -0.01 -0.02 -0.08 0.04 0.02 -0.00 -0.00 0.01 0.01 0.06 -0.02 0.01 -0.01 0.00 0.03 0.18 0.02 -0.06 0.04 0.01 -0.01 0.00 -0.00 0.22 -0.01 0.36 0.08 -0.03 -0.22 -0.00 -0.01 0.00 -0.25 -0.06 -0.32 0.24 0.03 0.40 0.00 0.00 -0.00 -0.01 -0.01 0.02 -0.01 -0.01 -0.01 0.00 0.02 -0.01 0.01 0.01 0.01 -0.15 -0.37 0.09 -0.02 0.01 0.01 0.12 -0.04 0.08 -0.03 0.11 -0.05 0.01 0.00 -0.01 0.06 -0.03 -0.08 0.01 -0.01 -0.02 -0.37 -0.07 0.29 -0.02 0.04 0.05 0.03 -0.07 -0.03 -0.01 0.00 0.00 0.00 -0.01 -0.02 -0.00 -0.01 -0.01 0.05 -0.01 -0.04 0.01 -0.00 0.00 -0.01 0.01 -0.01 -0.00 0.00 -0.00 -0.01 -0.14 -0.03 0.03 -0.02 -0.00 -0.00 -0.00 -0.01 0.18 0.28 0.24 -0.19 -0.10 -0.06 -0.02 0.00 -0.02 0.18 0.02 0.17 0.25 0.16 0.38 0.01 -0.00 0.01 0.01 0.00 -0.02 0.01 0.01 0.01 -0.00 -0.02 0.00 -0.02 -0.01 -0.01 0.03 0.14 -0.05 -0.01 0.04 0.10 0.05 -0.00 0.00 0.05 -0.16 0.07 -0.00 -0.01 -0.01 -0.10 0.17 0.21 -0.02 -0.00 -0.01 0.26 0.06 -0.01 -0.03 0.03 0.10 0.25 -0.05 -0.15 0.00 -0.01 -0.00 -0.00 0.00 0.01 -0.01 0.00 -0.01 0.33 -0.07 -0.20 -0.01 0.01 -0.01 0.02 -0.03 0.02 -0.01 -0.01 -0.00 -0.02 0.21 0.10 0.03 -0.01 0.00 -0.03 -0.01 -0.01 0.15 0.01 0.26 0.27 0.18 0.20 -0.02 0.00 -0.02 0.16 0.09 0.37 0.11 -0.01 0.20 0.03 0.02 0.02 -0.04 -0.00 0.05 -0.04 -0.03 -0.05 0.00 0.06 -0.02 0.06 -0.03 0.01 0.10 -0.02 0.01 0.13 0.01 0.10 -0.01 -0.01 0.02 0.06 -0.17 0.08 -0.00 0.00 0.01 0.17 -0.26 -0.33 -0.00 -0.00 0.01 -0.03 -0.01 -0.07 -0.04 0.06 0.04 0.12 0.08 -0.06 -0.01 0.01 0.01 0.00 -0.01 -0.02 -0.01 -0.00 -0.01 0.12 0.04 -0.11 -0.01 0.01 -0.02 0.02 -0.07 0.03 0.00 0.01 0.00 0.01 -0.34 -0.15 -0.03 0.01 -0.01 -0.02 -0.02 -0.02 0.09 0.07 0.13 0.31 0.27 0.47 0.00 -0.00 0.01 -0.07 -0.06 -0.20 -0.08 0.02 -0.13 0.05 0.01 0.02 -0.05 -0.00 0.07 -0.06 -0.04 -0.05 0.00 0.08 -0.03 0.08 -0.05 -0.00 0.04 -0.17 0.02 -0.08 -0.00 -0.05 0.09 -0.03 0.06 -0.02 0.06 -0.04 0.01 0.00 -0.01 -0.05 -0.05 0.03 -0.02 -0.00 -0.00 0.58 0.13 -0.16 -0.14 0.19 0.14 -0.19 -0.15 0.08 -0.00 0.00 0.00 -0.01 -0.00 -0.02 0.01 0.00 0.00 -0.08 -0.02 0.07 0.00 -0.00 0.01 -0.01 0.05 -0.02 -0.01 0.00 -0.00 -0.02 -0.01 0.01 0.03 -0.01 -0.00 0.00 0.01 0.02 -0.08 -0.20 -0.09 -0.05 -0.12 -0.34 0.00 0.01 -0.02 0.16 0.10 0.37 0.03 -0.05 0.04 -0.07 -0.02 -0.05 0.04 0.00 -0.05 0.05 0.04 0.06 0.00 -0.06 0.02 -0.08 0.06 -0.01 -0.16 -0.31 0.12 0.04 -0.00 0.01 0.08 -0.04 0.08 0.02 -0.07 0.03 0.01 0.01 0.01 0.14 -0.34 -0.34 -0.01 -0.00 -0.00 0.37 0.08 -0.11 -0.18 0.24 0.15 -0.18 -0.11 0.08 -0.01 0.01 0.01 -0.01 -0.01 -0.05 -0.00 -0.00 -0.00 -0.08 0.04 0.02 -0.00 0.00 -0.00 0.01 0.00 0.00 0.01 0.01 0.01 0.01 -0.35 -0.13 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.09 0.01 0.13 0.06 0.03 0.00 0.01 -0.01 0.15 0.02 0.16 -0.01 0.06 -0.04 -0.01 0.00 0.00 0.00 0.00 -0.00 0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.00 -0.00 0.17 0.30 -0.06 -0.07 -0.02 -0.09 -0.02 -0.00 0.01 -0.03 0.10 -0.05 -0.01 -0.00 0.02 0.15 -0.17 -0.26 -0.01 -0.00 0.01 0.04 0.01 -0.05 0.02 -0.03 0.00 0.39 0.10 -0.21 -0.01 0.01 0.00 0.01 -0.01 -0.01 -0.00 0.01 0.02 0.39 -0.21 -0.13 0.01 -0.01 0.01 -0.02 0.05 -0.02 0.01 0.01 0.00 0.01 -0.25 -0.11 -0.03 0.01 -0.00 -0.01 0.02 0.01 -0.01 -0.03 0.01 -0.22 -0.19 -0.37 -0.01 -0.00 0.00 -0.01 0.01 0.04 -0.02 -0.02 -0.01 0.01 0.00 0.02 -0.00 0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.02 -0.02 -0.01 0.25 0.48 -0.11 -0.02 0.02 0.04 0.10 -0.03 0.06 0.00 -0.01 0.01 -0.01 0.00 0.02 0.11 -0.14 -0.20 0.00 -0.00 -0.01 -0.08 -0.01 0.15 0.11 -0.16 -0.20 -0.09 -0.06 0.04 -0.01 0.01 0.00 0.01 -0.01 -0.02 0.01 -0.01 -0.02 -0.37 0.16 0.15 -0.00 0.00 -0.00 0.00 -0.02 0.01 -0.00 0.00 -0.00 -0.00 -0.09 -0.03 0.00 -0.01 -0.00 0.01 -0.00 -0.00 -0.08 -0.02 -0.13 0.04 0.05 0.14 -0.01 0.01 -0.02 0.17 0.09 0.36 0.14 -0.02 0.24 -0.00 -0.04 -0.07 -0.01 0.00 0.03 0.01 0.01 0.02 0.00 0.01 0.00 -0.00 -0.00 -0.01 0.15 -0.03 0.06 -0.02 0.01 0.00 0.57 -0.14 0.31 0.00 -0.01 0.00 -0.00 0.00 0.01 0.13 -0.20 -0.25 0.00 0.00 0.00 -0.02 -0.01 -0.02 -0.02 0.02 -0.03 0.01 0.02 -0.00 -0.02 0.01 -0.00 0.00 -0.02 -0.05 -0.00 0.00 0.00 0.06 -0.03 -0.02 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.02 -0.01 -0.02 -0.03 0.55 0.23 0.04 -0.05 -0.02 -0.00 0.00 -0.00 0.01 0.01 0.02 -0.01 -0.01 -0.01 0.00 -0.00 0.01 -0.10 -0.03 -0.14 -0.03 -0.03 -0.04 0.11 0.17 0.27 0.03 -0.01 -0.08 -0.03 -0.03 -0.05 -0.01 -0.06 -0.00 -0.04 0.01 -0.02 -0.26 0.07 -0.13 0.01 -0.01 -0.02 0.19 -0.05 0.11 -0.01 0.05 -0.03 0.01 0.00 0.01 0.08 -0.18 -0.19 0.02 -0.01 -0.01 -0.08 -0.01 0.02 0.00 -0.01 -0.08 -0.46 -0.07 0.24 -0.01 0.01 -0.00 -0.00 -0.01 -0.02 -0.01 0.01 0.01 0.29 -0.12 -0.13 -0.01 -0.00 0.00 -0.01 0.00 -0.00 -0.01 -0.00 -0.00 -0.01 0.19 0.09 0.04 -0.02 0.00 -0.01 -0.00 -0.00 0.14 0.10 0.22 -0.02 -0.03 -0.08 0.01 0.00 0.00 0.02 0.03 0.09 -0.16 -0.10 -0.27 0.04 0.07 0.10 0.01 -0.01 -0.03 -0.01 -0.01 -0.02 -0.00 -0.02 -0.00 -0.01 0.01 -0.00 -0.20 -0.15 -0.01 0.00 -0.00 0.01 0.08 -0.02 0.04 -0.00 0.02 -0.01 0.00 -0.00 -0.00 0.04 -0.03 -0.06 -0.02 -0.00 0.02 0.11 0.02 -0.11 -0.08 0.11 0.15 0.55 0.14 -0.29 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.01 -0.01 -0.32 0.13 0.13 -0.00 -0.00 0.00 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 -0.01 0.13 0.05 0.02 -0.01 -0.00 0.01 0.00 0.01 -0.16 -0.12 -0.25 0.00 0.01 0.06 -0.01 -0.01 0.00 -0.07 -0.06 -0.20 0.17 0.11 0.29 0.38 0.56 -0.46 -0.09 -0.03 0.15 -0.02 -0.03 0.01 -0.04 -0.24 0.09 -0.09 -0.01 0.01 0.32 -0.08 0.20 -0.08 0.05 0.05 -0.08 0.02 -0.05 -0.01 0.04 -0.03 -0.00 -0.00 -0.01 -0.06 0.10 0.11 -0.00 -0.01 -0.00 -0.01 -0.00 -0.01 0.02 -0.03 -0.01 0.02 0.03 -0.01 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.00 -0.01 0.00 -0.02 0.01 0.01 -0.00 -0.00 0.00 0.02 0.01 -0.00 0.00 0.00 0.00 0.01 -0.15 -0.06 -0.02 0.01 -0.00 0.00 0.00 0.00 -0.01 -0.00 -0.02 -0.01 -0.01 -0.01 0.00 -0.00 -0.00 0.03 -0.00 0.03 0.02 0.06 0.02 0.67 -0.47 0.05 -0.05 0.02 0.04 -0.03 0.01 -0.01 -0.02 0.09 -0.02 -0.34 0.19 -0.02 0.08 0.00 0.20 -0.01 0.01 0.00 -0.07 0.01 -0.04 -0.00 0.02 -0.01 0.01 -0.01 -0.02 -0.03 0.06 0.06 0.00 -0.00 0.00 0.01 0.01 -0.04 -0.00 -0.00 0.02 0.03 0.00 -0.02 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 0.00 -0.01 -0.00 0.00 0.02 0.01 0.00 0.00 0.01 -0.00 0.04 -0.24 -0.05 -0.09 0.01 -0.02 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 0.01 -0.00 -0.10 -0.05 -0.11 0.00 0.02 -0.00 -0.04 0.03 0.09 0.00 -0.00 -0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.03 0.01 -0.06 0.82 -0.33 0.43 0.01 -0.01 -0.00 -0.02 0.00 -0.01 0.00 0.00 -0.01 -0.01 -0.00 -0.01 -0.05 0.08 0.09 0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.01 -0.03 -0.01 0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.00 0.00 0.01 0.00 -0.00 -0.01 -0.04 -0.00 -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 -0.01 -0.00 -0.01 0.00 0.03 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 0.01 0.02 -0.00 0.00 -0.00 0.02 0.37 0.64 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.02 0.01 -0.04 -0.04 -0.04 0.62 0.25 0.02 -0.00 -0.00 0.00 0.00 0.00 -0.01 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.05 -0.02 0.04 0.00 -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 0.01 -0.00 -0.00 -0.04 0.01 -0.02 0.00 -0.00 -0.00 -0.07 -0.12 0.12 0.00 0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 0.00 -0.00 -0.00 0.01 0.00 0.01 0.00 -0.01 -0.04 0.08 0.12 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 0.06 0.01 -0.03 -0.33 -0.22 0.64 -0.60 0.05 -0.12 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.02 0.01 0.02 0.00 0.03 -0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 0.00 0.31 0.49 -0.47 0.00 0.00 0.00 -0.00 -0.01 0.00 0.04 0.06 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.03 0.03 -0.04 -0.00 0.00 0.00 -0.03 -0.01 0.06 0.16 -0.34 -0.49 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 -0.00 -0.01 -0.08 -0.05 0.15 -0.16 0.04 -0.02 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.04 0.03 0.00 -0.00 -0.00 -0.00 -0.05 0.04 0.44 0.58 -0.16 0.00 -0.00 0.00 0.01 0.00 -0.01 -0.35 0.35 -0.43 -0.01 -0.00 0.01 0.00 -0.00 -0.01 0.01 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 0.00 0.00 0.01 0.00 -0.02 0.02 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.02 -0.01 0.02 0.00 -0.01 -0.00 0.00 0.00 0.02 -0.01 -0.01 -0.00 -0.02 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.32 -0.15 -0.55 0.00 0.00 -0.00 0.00 0.01 0.03 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.01 0.00 -0.03 -0.01 -0.07 -0.00 0.00 -0.00 0.01 -0.08 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.02 -0.03 0.06 0.04 0.62 -0.41 -0.00 -0.00 -0.00 0.02 0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.02 0.02 -0.00 0.01 0.06 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 0.00 -0.05 -0.01 -0.06 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.05 -0.04 0.28 0.11 0.56 0.00 0.00 0.01 -0.07 0.68 0.10 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 0.01 0.07 -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 -0.01 0.07 -0.03 0.06 0.01 -0.04 -0.01 0.01 0.01 0.15 -0.08 -0.13 -0.01 -0.21 0.03 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 0.01 -0.02 0.01 0.00 -0.00 -0.00 0.00 0.00 -0.05 -0.03 0.00 0.00 -0.00 -0.02 -0.02 0.01 0.00 0.01 0.01 -0.11 -0.04 -0.15 0.01 -0.01 0.01 0.03 -0.19 -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 -0.04 -0.00 -0.01 0.00 0.00 -0.00 -0.01 -0.01 0.02 -0.02 0.00 -0.00 -0.02 -0.03 0.03 -0.10 0.47 -0.22 0.42 0.08 -0.34 -0.02 0.03 0.01 0.34 -0.14 -0.17 -0.00 -0.40 0.08 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.02 -0.01 0.02 -0.02 -0.03 0.00 0.00 -0.00 0.00 -0.04 -0.02 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.01 0.02 0.01 0.10 -0.00 0.00 -0.00 -0.01 0.12 0.02 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.03 -0.02 -0.00 0.00 0.00 -0.03 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.01 -0.02 0.02 -0.00 0.00 -0.02 -0.03 0.03 -0.08 0.39 -0.18 0.35 0.07 -0.28 0.03 -0.04 -0.01 -0.44 0.19 0.23 0.00 0.53 -0.10 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 0.01 0.02 0.12 -0.12 -0.30 0.00 0.00 -0.00 -0.10 0.50 0.43 0.00 0.00 -0.00 -0.02 0.01 -0.02 0.40 -0.18 0.34 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.06 -0.04 -0.00 0.00 -0.00 0.01 0.01 -0.03 -0.03 -0.02 -0.07 0.02 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.02 -0.00 0.01 -0.32 0.05 -0.15 -0.00 -0.02 0.05 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.01 -0.02 -0.14 0.14 0.34 -0.02 -0.06 0.01 -0.06 0.29 0.25 -0.02 -0.00 0.00 0.01 -0.01 0.01 -0.24 0.11 -0.21 0.01 -0.00 0.02 0.02 -0.04 0.01 0.06 0.04 0.00 -0.19 0.04 -0.34 0.00 -0.02 -0.02 -0.01 -0.03 0.00 -0.01 -0.01 -0.02 0.24 0.22 0.32 0.00 0.00 0.00 0.00 -0.00 -0.01 0.01 -0.00 0.00 -0.17 0.03 -0.09 -0.00 -0.01 0.03 0.00 0.01 -0.01 -0.12 0.02 0.07 0.07 -0.16 0.04 -0.01 0.01 0.00 -0.06 -0.19 0.07 0.22 -0.01 -0.13 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 0.01 0.02 0.13 -0.13 -0.32 -0.02 -0.06 0.01 0.06 -0.32 -0.27 -0.01 -0.00 0.00 -0.01 0.01 -0.02 0.26 -0.12 0.23 0.01 -0.00 0.01 0.01 -0.02 0.01 -0.05 -0.03 -0.00 -0.10 0.02 -0.18 -0.00 0.02 0.02 0.01 0.03 -0.00 -0.02 -0.01 -0.03 0.30 0.28 0.42 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.01 0.00 -0.00 0.12 -0.02 0.06 0.00 0.01 -0.02 0.00 0.01 -0.01 -0.13 0.02 0.08 0.10 -0.21 0.05 -0.01 -0.00 0.01 0.01 0.04 -0.01 0.19 -0.02 -0.12 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.01 -0.03 -0.17 0.17 0.42 -0.00 -0.00 0.00 -0.04 0.18 0.15 0.00 0.00 -0.00 -0.02 0.01 -0.02 0.33 -0.16 0.28 0.00 0.00 0.00 0.00 -0.00 0.00 -0.02 -0.01 -0.01 -0.00 0.00 -0.00 0.00 -0.01 -0.01 -0.01 -0.03 0.01 -0.00 -0.00 -0.00 0.01 0.01 0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.04 0.01 -0.02 0.61 -0.11 0.30 -0.00 0.02 -0.06 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 0.00 -0.00 -0.00 0.00 0.01 0.04 -0.02 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.01 -0.02 -0.01 -0.04 0.00 -0.03 0.15 0.13 -0.02 -0.01 0.00 0.01 -0.00 0.01 -0.16 0.08 -0.14 -0.02 0.00 -0.04 -0.03 0.06 -0.03 -0.01 -0.02 0.00 0.36 -0.07 0.64 0.00 -0.01 -0.01 -0.00 -0.01 0.00 -0.01 -0.01 -0.02 0.24 0.22 0.32 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.00 0.06 -0.01 0.03 -0.00 0.00 -0.00 -0.01 0.01 -0.00 0.01 0.00 -0.01 0.10 -0.22 0.06 0.01 -0.01 0.00 0.06 0.20 -0.08 -0.14 0.01 0.08 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.01 -0.03 -0.19 0.20 0.46 -0.00 -0.01 0.00 0.05 -0.26 -0.22 -0.02 -0.01 0.00 -0.02 0.01 -0.02 0.30 -0.14 0.25 -0.01 0.00 -0.01 -0.01 0.02 -0.01 -0.03 -0.02 -0.01 0.13 -0.03 0.23 -0.00 0.02 0.01 0.01 0.03 -0.00 -0.00 -0.00 -0.00 0.03 0.03 0.05 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.03 -0.00 0.01 -0.46 0.08 -0.23 0.00 -0.02 0.05 -0.00 0.00 -0.00 0.02 -0.00 -0.02 0.03 -0.07 0.02 0.01 0.01 -0.01 -0.05 -0.20 0.06 -0.07 0.01 0.04 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.01 0.02 -0.02 -0.07 0.02 0.00 -0.00 -0.00 0.09 0.02 -0.02 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.01 -0.01 0.02 -0.01 -0.01 -0.01 -0.00 0.09 -0.02 0.16 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.01 -0.02 0.16 0.14 0.22 -0.01 -0.00 -0.00 -0.01 0.01 0.03 0.00 -0.00 0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.04 0.02 0.16 -0.04 -0.09 -0.34 0.72 -0.21 -0.02 0.00 0.01 -0.02 -0.03 0.01 0.31 -0.03 -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 0.01 -0.01 -0.03 -0.00 -0.01 0.01 -0.00 0.01 0.01 -0.04 -0.01 0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.01 -0.00 -0.02 -0.02 0.06 -0.01 -0.01 -0.01 0.00 0.14 -0.03 0.26 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.01 0.01 -0.17 -0.15 -0.23 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.00 0.00 -0.00 0.04 -0.01 0.02 -0.00 0.00 -0.01 -0.01 0.02 -0.00 0.08 -0.00 -0.06 0.13 -0.29 0.09 -0.04 0.01 0.02 -0.06 -0.13 0.06 0.69 -0.06 -0.42 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.08 0.07 0.19 -0.01 -0.03 0.01 0.01 -0.03 -0.02 -0.02 -0.00 0.00 -0.00 0.00 -0.00 0.03 -0.01 0.02 0.00 0.00 0.01 0.01 -0.05 0.01 0.01 0.01 -0.00 -0.06 0.01 -0.11 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.04 -0.04 -0.06 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.20 0.03 -0.10 -0.00 -0.01 0.03 0.01 -0.00 -0.00 -0.08 0.01 0.05 -0.00 0.01 -0.00 -0.03 -0.05 0.03 0.22 0.83 -0.29 0.18 -0.04 -0.10 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.03 0.01 0.00 -0.00 -0.00 -0.07 -0.02 0.02 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 -0.01 0.01 -0.03 0.08 0.00 0.06 0.05 -0.00 -0.10 0.01 -0.17 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.06 0.06 0.09 0.00 0.00 0.00 0.01 -0.01 -0.02 0.00 -0.00 0.00 -0.01 0.00 -0.01 -0.00 -0.00 0.00 -0.05 0.02 0.03 0.79 -0.09 -0.50 0.05 -0.15 0.06 0.00 -0.01 -0.00 0.03 0.09 -0.03 -0.05 0.00 0.03 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.02 0.01 0.00 -0.00 -0.00 0.89 0.23 -0.20 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.05 -0.19 0.02 0.05 0.04 -0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.05 -0.02 0.00 -0.07 0.07 0.18 0.00 -0.00 0.00 -0.01 0.00 -0.01 -0.00 -0.00 0.00 -0.01 0.01 0.00 0.06 -0.00 -0.04 0.05 -0.11 0.03 -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 -0.02 0.02 0.04 -0.01 -0.06 0.02 -0.00 0.01 0.01 0.17 0.04 -0.04 0.04 0.03 0.00 -0.03 0.03 -0.04 0.01 -0.04 0.01 -0.16 0.64 -0.06 -0.54 -0.46 0.03 -0.04 -0.01 -0.09 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 -0.00 -0.02 0.02 0.04 0.00 -0.00 0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 0.01 0.01 -0.01 0.00 0.00 -0.00 -0.00 0.01 0.03 -0.01 -0.01 0.00 0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.01 0.02 0.18 0.90 -0.32 -0.00 0.00 0.00 0.01 0.00 -0.00 0.01 0.01 0.00 -0.01 0.01 -0.01 -0.00 0.01 -0.00 0.02 -0.09 0.01 -0.14 -0.12 0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.06 0.02 0.04 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 0.04 -0.00 -0.02 -0.01 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.02 -0.01 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 0.01 -0.01 -0.02 0.04 0.18 -0.06 0.00 -0.01 -0.01 0.10 0.03 -0.02 -0.03 -0.02 -0.00 0.03 -0.03 0.04 0.01 -0.04 0.00 -0.17 0.67 -0.06 0.50 0.43 -0.03 -0.00 -0.02 -0.01 0.00 0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.01 0.00 0.01 0.00 0.01 -0.01 -0.00 -0.00 -0.01 0.01 0.03 0.00 -0.00 0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.00 -0.09 0.01 0.06 -0.00 0.01 -0.00 -0.00 -0.00 0.00 0.01 0.02 -0.01 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.02 0.03 0.06 0.00 0.00 0.00 -0.00 0.00 -0.00 0.02 -0.01 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 0.01 -0.00 0.00 -0.00 0.00 -0.02 -0.05 0.02 0.37 0.81 -0.41 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 0.02 -0.00 0.01 -0.03 -0.06 0.16 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.19 -0.06 0.02 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.02 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 0.02 -0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.03 -0.02 -0.06 -0.21 0.39 0.86 -0.00 -0.00 0.01 -0.01 0.00 -0.00 0.02 0.04 -0.10 -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 -0.01 -0.00 -0.00 0.00 0.01 -0.02 -0.02 -0.02 -0.01 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.00 -0.07 -0.14 0.07 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.02 0.04 0.09 0.01 0.02 -0.06 0.08 -0.00 0.01 -0.17 -0.33 0.90 -0.00 0.00 -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 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 3040.98336 5113.89795 5845.40750 0.99999 0.0015 0.00306 -0.00156 0.99982 0.01899 -0.00304 -0.01899 0.99982 asymmetric 1 0.02848 0.01694 0.01482 0.59347 0.35291 0.30875 588303.5 50.88 55.33 61.99 72.46 86.14 92.47 101.41 105.56 113.68 118.05 139.14 185.49 196.40 212.30 227.31 238.43 243.03 277.67 283.09 286.61 292.88 298.74 301.62 312.42 367.73 370.27 413.61 440.35 497.38 517.80 571.52 616.68 628.14 639.93 648.00 664.83 692.70 720.82 721.87 743.41 752.69 791.84 856.52 884.16 899.24 928.77 998.63 1014.48 1043.81 1062.46 1082.24 1094.03 1167.73 1185.41 1255.02 1264.65 1368.68 1537.92 1791.29 2320.05 2330.01 2338.46 2352.12 2372.32 2386.94 2394.18 2396.96 4886.37 4950.84 4957.77 4979.11 4989.61 5025.41 5057.81 5085.50 5139.61 5163.44 5272.97 5320.95 5340.43 5345.77 5501.73 5508.11 5509.16 0.224073 0.250587 0.251532 0.167694 -1012.368486 -1012.341972 -1012.341027 -1012.424865 157.246 89.767 176.451 0.000 0.000 0.000 0.889 2.981 42.189 0.889 2.981 32.875 155.468 83.805 101.387 1 0.594 1.982 5.503 2 0.594 1.982 5.337 3 0.595 1.980 5.112 4 0.595 1.977 4.803 5 0.597 1.973 4.461 6 0.597 1.971 4.322 7 0.598 1.968 4.140 8 0.599 1.967 4.061 9 0.600 1.963 3.915 10 0.600 1.961 3.841 11 0.603 1.952 3.520 12 0.611 1.924 2.962 13 0.614 1.917 2.852 14 0.617 1.905 2.703 15 0.621 1.894 2.574 16 0.624 1.885 2.484 17 0.625 1.881 2.448 18 0.635 1.850 2.199 19 0.636 1.844 2.163 20 0.637 1.841 2.140 21 0.639 1.835 2.101 22 0.641 1.829 2.064 23 0.642 1.826 2.047 24 0.646 1.815 1.983 25 0.666 1.753 1.692 26 0.667 1.750 1.680 27 0.685 1.697 1.489 28 0.696 1.662 1.384 29 0.724 1.584 1.186 30 0.734 1.555 1.123 31 0.764 1.476 0.973 32 0.790 1.408 0.863 33 0.797 1.390 0.837 34 0.804 1.372 0.812 35 0.809 1.360 0.795 36 0.820 1.334 0.760 37 0.838 1.291 0.706 38 0.856 1.248 0.656 39 0.857 1.246 0.654 40 0.872 1.213 0.618 41 0.878 1.199 0.603 42 0.906 1.139 0.543 43 0.953 1.042 0.458 44 0.974 1.001 0.425 0.734856e-77 -77.133798 -177.607132 0.856089e+26 25.932519 59.711832 0.157979e-91 -91.801402 -211.380539 1 0.585296e+01 0.767375 1.766947 2 0.538091e+01 0.730856 1.682858 3 0.480119e+01 0.681349 1.568863 4 0.410436e+01 0.613246 1.412051 5 0.344913e+01 0.537710 1.238122 6 0.321140e+01 0.506695 1.166707 7 0.292592e+01 0.466263 1.073610 8 0.280987e+01 0.448686 1.033138 9 0.260693e+01 0.416129 0.958173 10 0.250930e+01 0.399553 0.920005 11 0.212346e+01 0.327044 0.753048 12 0.158171e+01 0.199126 0.458504 13 0.149101e+01 0.173480 0.399453 14 0.137514e+01 0.138345 0.318552 15 0.128042e+01 0.107353 0.247189 16 0.121778e+01 0.085569 0.197030 17 0.119348e+01 0.076815 0.176873 18 0.103593e+01 0.015331 0.035300 19 0.101466e+01 0.006321 0.014556 20 0.100125e+01 0.000542 0.001248 21 0.978182e+00 -0.009580 -0.022060 22 0.957482e+00 -0.018869 -0.043449 23 0.947570e+00 -0.023389 -0.053854 24 0.912037e+00 -0.039988 -0.092075 25 0.761593e+00 -0.118277 -0.272343 26 0.755708e+00 -0.121646 -0.280100 27 0.666139e+00 -0.176435 -0.406257 28 0.619235e+00 -0.208145 -0.479271 29 0.535187e+00 -0.271495 -0.625139 30 0.509332e+00 -0.292999 -0.674654 31 0.449607e+00 -0.347167 -0.799382 32 0.406959e+00 -0.390450 -0.899044 33 0.397039e+00 -0.401166 -0.923720 34 0.387187e+00 -0.412079 -0.948848 35 0.380639e+00 -0.419486 -0.965903 36 0.367459e+00 -0.434791 -1.001142 37 0.346950e+00 -0.459733 -1.058575 38 0.327765e+00 -0.484437 -1.115457 39 0.327073e+00 -0.485355 -1.117572 40 0.313341e+00 -0.503983 -1.160464 41 0.307651e+00 -0.511941 -1.178788 42 0.285046e+00 -0.545084 -1.255103 43 0.252033e+00 -0.598543 -1.378197 44 0.239350e+00 -0.620966 -1.429826 0.184041e+12 11.264915 25.938425 1 0.637427e+01 0.804431 1.852270 2 0.590409e+01 0.771153 1.775646 3 0.532715e+01 0.726495 1.672817 4 0.463471e+01 0.666022 1.533573 5 0.398518e+01 0.600448 1.382583 6 0.375009e+01 0.574042 1.321780 7 0.346834e+01 0.540121 1.243675 8 0.335401e+01 0.525564 1.210156 9 0.315445e+01 0.498923 1.148813 10 0.305863e+01 0.485527 1.117968 11 0.268153e+01 0.428383 0.986389 12 0.215885e+01 0.334223 0.769577 13 0.207261e+01 0.316518 0.728809 14 0.196321e+01 0.292968 0.674583 15 0.187458e+01 0.272905 0.628386 16 0.181643e+01 0.259219 0.596873 17 0.179398e+01 0.253818 0.584439 18 0.165028e+01 0.217559 0.500947 19 0.163117e+01 0.212498 0.489296 20 0.161915e+01 0.209287 0.481902 21 0.159856e+01 0.203730 0.469105 22 0.158017e+01 0.198704 0.457534 23 0.157140e+01 0.196286 0.451964 24 0.154010e+01 0.187549 0.431848 25 0.141106e+01 0.149544 0.344339 26 0.140614e+01 0.148029 0.340850 27 0.133291e+01 0.124801 0.287365 28 0.129590e+01 0.112570 0.259203 29 0.123241e+01 0.090755 0.208972 30 0.121374e+01 0.084124 0.193703 31 0.117242e+01 0.069083 0.159068 32 0.114468e+01 0.058685 0.135127 33 0.113847e+01 0.056320 0.129683 34 0.113239e+01 0.053995 0.124328 35 0.112840e+01 0.052463 0.120800 36 0.112050e+01 0.049414 0.113779 37 0.110858e+01 0.044769 0.103083 38 0.109785e+01 0.040545 0.093358 39 0.109748e+01 0.040395 0.093012 40 0.109007e+01 0.037454 0.086242 41 0.108707e+01 0.036257 0.083485 42 0.107554e+01 0.031628 0.072827 43 0.105993e+01 0.025277 0.058202 44 0.105434e+01 0.022979 0.052911 0.100000e+01 0.000000 0.000000 0.136291e+09 8.134468 18.730305 0.341300e+07 6.533136 15.043102 ter ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1196 -1.5522 3.0938 3.4634 -126.2529 -115.3742 -103.2232 -14.9082 8.2301 3.7239 -11.3028 -0.4241 11.7269 -14.9082 8.2301 3.7239 -60.6562 -16.3837 14.2171 26.8669 35.9234 49.0233 14.5244 18.5877 4.3510 -19.2723 -3485.4777 -1402.8145 -920.1132 -168.4859 -26.9328 -129.3745 8.1070 159.0974 25.3148 -755.1086 -648.2977 -380.5734 -9.3049 -13.5664 -14.4545 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1012.5925589 1.539E-9 2.359E-5 0.224073 0.2505873 -1012.3419716 -1012.3410274 -1012.424865 -16.7185446,6.6711401,10.0474046,3.5983768,3.9777313,0.2690564 C01 [X(B1F3H17O9)] 0.7962511 0.2955409 1.0655092 2.3397794 -0.0129376 -0.0257384 -0.0274862 2.5577129 0.0981913 -0.0598308 0.0981835 2.2356125 -1.0581775 0.1786459 -0.3240977 0.1735689 -0.7864761 0.1811973 -0.3018359 0.1837564 -0.8582361 -0.9320647 0.0307193 0.387587 0.0278048 -0.8283047 0.0016892 0.4048753 -0.0071424 -1.2069831 -1.0564199 -0.3815411 -0.0674303 -0.3830464 -0.9889377 -0.0792716 -0.0734536 -0.0847516 -0.6126651 -1.1401071 0.1803188 0.0778692 0.1431012 -1.778546 -0.1966643 0.072533 -0.1941752 -1.1501491 0.4454908 -0.0819462 0.0505267 -0.0823133 0.7802579 -0.3107379 0.0550572 -0.3044113 0.5448224 0.6248884 0.0361438 0.0385365 0.0472531 0.438448 -0.0026388 -0.0220614 -0.0372723 0.3488587 0.3878269 0.0931922 -0.1049068 0.0726948 0.8061797 -0.2617036 -0.0863821 -0.2571945 0.5826401 0.6106321 -0.1425908 -0.0547068 -0.1655562 0.5256891 0.0980493 0.0063246 0.0558689 0.3765361 -0.8299046 0.1440898 0.039496 0.1608129 -1.1113592 0.0443941 0.0486314 0.0318592 -1.1405913 0.36275 -0.0578187 -0.0618152 -0.048434 0.5689039 0.234957 -0.0424835 0.2440327 0.8370539 -1.1427737 0.198575 -0.040952 0.1793599 -0.9322554 -0.094693 -0.0432683 -0.0749515 -1.0136868 0.4772465 0.0580052 -0.0184829 0.0773113 0.565565 -0.0379516 0.0184217 0.0266738 0.3692711 0.5706061 -0.1171132 -0.0173552 -0.1278606 0.4275508 -0.0235711 -0.0645533 -0.0197743 0.4097172 0.4084633 -0.0238884 0.0283589 -0.0319334 0.3937376 0.1001918 -0.0020497 0.0510001 0.8995703 -0.6829768 -0.0356624 0.1317001 -0.0420573 -1.099321 -0.028234 0.1580421 -0.0275429 -1.0893573 0.3045726 -0.0235776 -0.039293 0.0126121 0.4190708 0.0388459 -0.0755735 0.0185814 0.380581 -1.0108299 0.1206775 0.134548 0.1479465 -1.0458595 0.1051603 0.1368868 0.0804467 -0.9812754 0.4596995 -0.0029919 -0.2106223 0.0131166 0.4243658 -0.1224536 -0.1691384 -0.0874528 0.8500063 -0.9251607 -0.0618 -0.0823086 -0.04823 -1.0431963 -0.1351121 -0.0697293 -0.1026631 -0.6570208 0.3904932 -0.0146596 0.0573253 0.0131582 0.4130467 0.0411819 0.0202928 0.0608992 0.3082605 -0.7038152 -0.0741102 0.1723968 -0.0856655 -1.0756087 -0.0077625 0.1672727 0.0189783 -1.0734056 0.4205848 -0.045588 -0.1665448 -0.0631741 0.5430017 0.2386669 -0.2060065 0.2630179 0.8021733 0.3145138 0.0388491 -0.0711409 0.0677726 0.3950377 0.015874 -0.0307969 -0.0157154 0.3870871 -0.9281295 0.0072939 0.1133522 0.0081529 -1.1220495 0.0247024 0.1209131 0.0169987 -1.1173274 0.6287626 -0.1915465 -0.0209178 -0.2474059 0.5611382 -0.0263928 -0.0140992 -0.016089 0.4122287 0.468554 0.1812218 0.0005829 0.2246667 0.7885304 0.0755785 -0.0139622 0.0486268 0.4326686 -1.1044775 0.0603705 -0.0224047 0.0407468 -0.8973673 -0.0351197 -0.0346074 -0.0452258 -1.1670045 0.7132529 0.218666 0.0885893 0.1706878 0.4549077 0.0665869 0.0899187 0.0871007 0.4601659 0.5867202 -0.2789967 0.0078482 -0.2276041 0.6461373 -0.0029602 0.0106626 -0.0116623 0.4304488 117.3464133|-1.7451472|120.3483781|-1.8331419|0.0349797|118.8180846 -0.000046901 0.000058381 0.000055812 0.000001789 -0.000015222 -0.000003562 0.000001050 0.000001194 -0.000036303 -0.000000471 -0.000004110 -0.000008251 0.000065458 -0.000047943 -0.000040923 -0.000081890 0.000016769 0.000038978 0.000006172 0.000004326 0.000001077 0.000012892 0.000031947 -0.000037751 0.000045097 0.000020612 0.000006812 0.000021829 -0.000003967 -0.000017021 0.000000583 -0.000016316 -0.000000949 -0.000008764 0.000014222 -0.000000295 0.000027581 -0.000002694 -0.000003628 -0.000005040 0.000006895 0.000001996 0.000002503 -0.000003001 0.000013749 0.000004540 -0.000011020 0.000018313 -0.000005794 0.000002501 0.000009949 0.000019909 -0.000017503 -0.000002378 -0.000015356 0.000001400 0.000016356 -0.000023845 -0.000047877 -0.000015785 0.000008645 0.000010701 0.000000779 -0.000034427 -0.000039896 0.000031979 0.000001456 -0.000003738 -0.000035666 0.000006595 0.000010674 -0.000010484 0.000007245 -0.000003909 -0.000016034 -0.000014152 -0.000007089 0.000008612 0.000000939 0.000024098 0.000016703 -0.000017564 -0.000018378 -0.000007188 0.000032683 0.000015472 0.000024020 -0.000012759 0.000023468 -0.000008915 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:-.9331,-1.281,.0005;-.0001,-1.9015,.8828;-.2843,-1.1572,-1.2957;-2.0274,-2.1617,-.1744;-1.3057,.0003,.5102;-1.6026,.6223,-.1873;1.7834,-1.2434,1.1549;-2.0505,2.8385,1.7275;1.1447,-2.2571,-1.6819;-1.8156,2.1031,-1.2555;-1.838,2.7017,-.4766;1.0997,1.3372,-1.6352;.6173,.4943,-1.6625;-.8876,2.0991,-1.5407;1.1227,1.5481,-.677;-1.9192,3.5895,1.1066;-1.0101,3.8762,1.2599;2.6023,-.7423,1.2995;2.9725,-.6167,.3994;1.9889,-2.6951,-1.8866;2.1634,-3.2502,-1.1156;-2.3168,1.3291,2.6935;-1.9663,.7247,2.0039;-1.6612,1.307,3.4015;3.4383,-.3363,-1.3612;2.7447,.325,-1.5485;3.0319,-1.1846,-1.6339;.9745,1.5703,1.1772;.1403,1.0704,1.0748;1.636,.8658,1.3333; 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:-.9331,-1.281,.0005;-.0001,-1.9015,.8828;-.2843,-1.1572,-1.2957;-2.0274,-2.1617,-.1744;-1.3057,.0003,.5102;-1.6026,.6223,-.1873;1.7834,-1.2434,1.1549;-2.0505,2.8385,1.7275;1.1447,-2.2571,-1.6819;-1.8156,2.1031,-1.2555;-1.838,2.7017,-.4766;1.0997,1.3372,-1.6352;.6173,.4943,-1.6625;-.8876,2.0991,-1.5407;1.1227,1.5481,-.677;-1.9192,3.5895,1.1066;-1.0101,3.8762,1.2599;2.6023,-.7423,1.2995;2.9725,-.6167,.3994;1.9889,-2.6951,-1.8866;2.1634,-3.2502,-1.1156;-2.3168,1.3291,2.6935;-1.9663,.7247,2.0039;-1.6612,1.307,3.4015;3.4383,-.3363,-1.3612;2.7447,.325,-1.5485;3.0319,-1.1846,-1.6339;.9745,1.5703,1.1772;.1403,1.0704,1.0748;1.636,.8658,1.3333; 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/ CONF77 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 1066.8292535737 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) -0.0343774431 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.426198 0.000000 1.454756 2.319634 0.000000 1.415504 2.301122 2.303199 0.000000 1.428397 2.336688 2.375791 2.379821 0.000000 2.026331 3.175319 2.476514 2.816251 0.980611 0.000000 2.951887 1.920432 3.207563 4.139128 3.391918 4.092377 0.000000 4.604489 5.233066 5.312717 5.349690 3.176783 2.962863 5.629305 0.000000 2.846122 2.831042 1.844177 3.513408 3.988177 4.251165 3.079416 6.913641 0.000000 3.715924 4.889267 3.602212 4.404747 2.792755 1.838221 5.473774 3.081302 5.287377 0.000000 4.111927 5.139543 4.239806 4.876397 2.924822 2.112530 5.598259 2.218534 5.910908 0.982621 0.000000 3.696267 4.247243 2.872739 4.914732 3.489404 3.147946 3.861609 4.846196 3.594860 3.038014 3.440104 0.000000 2.884532 3.549573 1.916972 4.032707 2.943171 2.668338 3.509619 4.909593 2.801573 2.944897 3.508146 0.971559 0.000000 3.715133 4.760875 3.320782 4.617365 2.964128 2.126892 5.057037 3.546867 4.809042 0.970788 1.548767 2.130469 2.203378 0.000000 3.562194 3.948898 3.111475 4.892692 3.114888 2.919605 3.403749 4.185250 3.935719 3.045685 3.183830 0.981393 1.528762 2.256334 0.000000 5.090960 5.821015 5.565581 5.893125 3.689819 3.252514 6.088458 0.983255 7.165644 2.792852 1.816995 4.658807 4.866407 3.208422 4.074565 0.000000 5.309307 5.877427 5.691497 6.288720 3.958815 3.610146 5.833157 1.542104 7.135448 3.181183 2.253941 4.390826 4.756638 3.319092 3.704118 0.965474 0.000000 3.804842 2.879225 3.903816 5.061717 4.055495 4.664118 0.970881 5.886806 3.647960 5.843150 5.893412 3.898070 3.774004 5.321700 3.367822 6.264701 5.863642 0.000000 3.981765 3.274311 3.711139 5.264549 4.323912 4.776085 1.541962 6.239653 3.219241 5.749960 5.909343 3.385991 3.321606 5.103001 3.044182 6.490116 6.065317 0.981339 0.000000 3.754830 3.500796 2.807445 4.398487 4.885100 5.176068 3.376443 7.745939 0.972827 6.155916 6.764540 4.136865 3.479125 5.601692 4.496522 7.983090 7.878894 3.786931 3.242422 0.000000 3.835603 3.239396 3.225572 4.430997 5.024307 5.480947 3.053981 7.931750 1.531211 6.671546 7.200312 4.737669 4.087902 6.172891 4.929430 8.269702 8.154745 3.509236 3.144088 0.965857 0.000000 3.997467 4.368350 5.121198 4.527033 2.748615 3.051015 5.079095 1.811668 6.632273 4.055213 3.487462 5.514537 5.317888 4.534731 4.820657 2.790256 3.201629 5.516529 6.084924 7.463969 7.453320 0.000000 3.017279 3.466920 4.154269 3.616590 1.786675 2.223518 4.319099 2.133407 5.670478 3.542046 3.174487 4.797721 4.491069 3.951759 4.172186 3.002382 3.376349 4.849797 5.363361 6.517241 6.525764 0.981708 0.000000 4.335327 4.404249 5.480172 4.995276 3.192752 3.654051 4.839144 2.302059 6.813001 4.727133 4.125081 5.743894 5.612127 5.064758 4.944004 3.247026 3.407601 5.176473 5.846782 7.569964 7.469959 0.965238 1.544540 0.000000 4.674990 4.394115 3.812566 5.883375 5.110853 5.263751 3.145257 7.053122 3.008747 5.793502 6.152320 2.888697 2.956144 4.967579 3.062839 7.085553 6.663595 2.818394 1.842680 2.817964 3.190040 7.234330 6.454375 7.168624 0.000000 4.301637 4.289769 3.381588 5.553719 4.555103 4.565035 3.269920 6.328025 3.040456 4.903399 5.272446 1.933409 2.137171 4.042429 2.210503 6.281630 5.881896 3.044760 2.175547 3.131524 3.647840 6.679920 5.913718 6.699175 0.976423 0.000000 4.289702 4.005096 3.333508 5.355483 4.981547 5.180337 3.056067 7.301735 2.171151 5.869437 6.337091 3.176950 2.941123 5.114135 3.468209 7.403808 7.093915 2.997470 2.111938 1.852961 2.299867 7.324871 6.469975 7.320428 0.979345 1.539020 0.000000 3.626814 3.618024 3.890951 4.976558 2.847696 3.066289 2.927808 3.325966 4.780431 3.739899 3.453333 2.824868 3.057672 3.336848 1.860314 3.529294 3.043484 2.830732 3.062686 5.348840 5.468813 3.631831 3.169663 3.458904 4.018590 3.480510 4.441256 0.000000 2.799119 2.981343 3.280464 4.087192 1.885373 2.197978 2.839005 2.889988 4.436197 3.212809 2.996925 2.887147 2.837561 2.992606 2.064520 3.254037 3.038182 3.065612 3.365096 5.134772 5.249565 2.953740 2.328160 2.952162 4.334687 3.770928 4.558843 0.977975 0.000000 3.603474 3.246119 3.832956 4.985830 3.174880 3.586035 2.121849 4.199674 4.368619 4.488458 4.326075 3.053215 3.185993 4.018691 2.184184 4.484370 4.008743 1.876416 2.203694 4.813764 4.818346 4.205852 3.666830 3.917072 3.457456 3.134754 3.867419 0.978916 1.531585 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:-.2141,1.6171,-.141;-.9142,1.5831,1.1011;-1.0492,.9464,-1.1254;-.1075,2.968,-.5501;1.0465,.959,-.0063;1.3879,.6009,-.8529;-1.5914,-.0368,1.8793;3.8172,-.5406,.4018;-2.8584,.7969,-.8007;2.0871,-.5009,-2.1476;2.7735,-.8417,-1.5326;-.5052,-1.8659,-1.3435;-.7315,-.9231,-1.4059;1.3552,-1.1352,-2.0812;-.0319,-1.9237,-.4857;3.9816,-1.2645,-.243;3.6106,-2.0518,.1748;-1.7674,-.9275,2.2232;-2.2678,-1.3709,1.5048;-3.7827,.5526,-.6209;-3.9718,.9487,.2395;3.3844,.8818,1.437;2.5065,1.0245,1.0215;3.1904,.5578,2.3254;-3.0507,-2.0962,.0026;-2.229,-2.1644,-.5205;-3.4221,-1.2283,-.258;.766,-1.6205,1.1672;.9686,-.7156,.8566;-.0733,-1.5025,1.6571; 0.5934729 0.3529091 0.3087451 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= 1.62D-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= 397 397 397 397 397 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.59255891708 -1012.59255892 1 1.009298649565e+03 -4.549435158128e+03 1.460738968304e+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. PT129.800S Tue Aug 1 18:54:46 2023 -24.64715 -24.64138 -24.63282 -19.12852 -19.12308 -19.12234 -19.12079 -19.11692 -19.11605 -19.11390 -19.11283 -19.10708 -6.85001 -1.19373 -1.15327 -1.14595 -1.02186 -1.01968 -1.01506 -1.00840 -1.00558 -1.00319 -0.99979 -0.99252 -0.98645 -0.57283 -0.53990 -0.53631 -0.52980 -0.52715 -0.52446 -0.52408 -0.52087 -0.51786 -0.51492 -0.49488 -0.48812 -0.43969 -0.42734 -0.41498 -0.40967 -0.40873 -0.40582 -0.40160 -0.40010 -0.39678 -0.39439 -0.38988 -0.38348 -0.37914 -0.36602 -0.35103 -0.32552 -0.32430 -0.32246 -0.32016 -0.31760 -0.31620 -0.31503 -0.31167 -0.30807 -0.00353 0.01918 0.02950 0.03238 0.06058 0.06922 0.07994 0.08241 0.08630 0.11038 0.11396 0.12328 0.12835 0.13597 0.14044 0.14056 0.14580 0.15612 0.15831 0.16813 0.16847 0.17589 0.18051 0.18830 0.19132 0.19564 0.20406 0.20689 0.21079 0.21863 0.22350 0.22556 0.22823 0.23441 0.23538 0.24001 0.24706 0.24824 0.25659 0.25840 0.26020 0.26299 0.27060 0.27413 0.27691 0.28076 0.28824 0.29404 0.29735 0.30738 0.31508 0.31735 0.32188 0.33793 0.33994 0.35698 0.36319 0.38552 0.39733 0.40035 0.41336 0.41826 0.42739 0.43278 0.44340 0.46633 0.48203 0.49117 0.49609 0.49978 0.51135 0.51746 0.53531 0.53891 0.54718 0.55575 0.56078 0.56910 0.58273 0.58624 0.59798 0.60691 0.61711 0.63185 0.63409 0.64499 0.66560 0.67580 0.68220 0.68508 0.69183 0.71981 0.72813 0.78731 0.93911 0.95712 0.95792 0.96441 0.97772 0.98147 0.99090 0.99798 1.00333 1.00972 1.01647 1.02063 1.03421 1.04314 1.05402 1.06550 1.07682 1.08086 1.08454 1.09736 1.11093 1.11816 1.12580 1.13562 1.14198 1.14716 1.15469 1.18956 1.21979 1.22918 1.25121 1.26424 1.27744 1.28290 1.29062 1.30807 1.31527 1.32109 1.32986 1.33943 1.35451 1.35699 1.37183 1.38325 1.38403 1.39153 1.40776 1.41505 1.41894 1.42879 1.43613 1.44734 1.45124 1.46003 1.46260 1.47598 1.48792 1.49220 1.50404 1.50960 1.51461 1.52065 1.53508 1.54556 1.55796 1.57418 1.59097 1.61548 1.62335 1.64397 1.65772 1.67419 1.68392 1.69500 1.71053 1.72620 1.74427 1.75235 1.77333 1.77453 1.79123 1.81103 1.83133 1.89059 2.00631 2.03294 2.05058 2.05717 2.07287 2.12531 2.15840 2.18110 2.21057 2.22583 2.24447 2.28566 2.29684 2.30859 2.31945 2.34412 2.36022 2.38134 2.39787 2.41264 2.43306 2.45209 2.50293 2.59972 2.62401 2.63143 2.66666 2.70032 2.70187 2.71084 2.72233 2.73058 2.73906 2.75136 2.76283 2.77265 2.78939 2.80429 2.84381 2.89764 3.06681 3.08997 3.09276 3.10158 3.11149 3.11899 3.12833 3.13284 3.13519 3.14101 3.15212 3.15633 3.15780 3.17314 3.17559 3.19415 3.21233 3.22394 3.25375 3.30984 3.32252 3.33268 3.33667 3.34532 3.37031 3.37975 3.41780 3.57036 3.68398 3.70120 3.71728 3.73005 3.75678 3.77284 3.77668 3.79894 3.81218 3.81920 3.83093 3.84547 3.84840 3.87315 3.89208 3.90185 3.90744 3.90910 3.92437 3.93256 3.94058 3.94451 3.94924 3.95836 3.97041 4.00641 4.10232 4.21283 4.22980 4.39279 4.65112 4.66078 5.02140 5.02780 5.03456 5.05094 5.05550 5.06778 5.10130 5.12719 5.14850 5.33508 5.34884 5.36695 5.38332 5.40947 5.42675 5.44652 5.46594 5.49639 5.63574 5.64027 5.65451 5.69321 5.70618 5.71209 5.72487 5.74612 5.79341 6.33285 6.35795 6.37686 6.42028 6.45385 6.47706 6.57551 6.61228 6.65630 14.58534 49.88909 49.90236 49.90755 49.91901 49.92678 49.93224 49.94631 49.96632 49.99475 66.84374 66.86043 66.86329 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 1.122289 -0.466878 -0.525898 -0.434928 -1.071006 0.421729 0.326763 0.407891 0.329865 -0.768204 0.421807 -0.693470 0.323174 0.331941 0.382612 -0.698107 0.303129 -0.752882 0.401217 -0.665400 0.309051 -0.733035 0.429923 0.308898 -0.790091 0.379655 0.399471 -0.829230 0.418995 0.410718 -1.00000 0.1196 -1.5522 3.0938 3.4634 -126.2529 -115.3742 -103.2232 -14.9082 8.2301 3.7239 -11.3028 -0.4241 11.7269 -14.9082 8.2301 3.7239 -60.6562 -16.3837 14.2171 26.8668 35.9234 49.0233 14.5244 18.5878 4.3510 -19.2723 -3485.4778 -1402.8146 -920.1133 -168.4859 -26.9328 -129.3745 8.1069 159.0974 25.3148 -755.1086 -648.2977 -380.5734 -9.3049 -13.5664 -14.4545 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-164 LAMSABHI 01-Aug-2023 0 Wavefunction acidity/ CONF77 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.5925589 RMSD=2.070e-09 Dipole=0.7962511,0.2955411,1.0655087 Quadrupole=-16.7185413,6.6711385,10.0474028,3.5983803,3.9777314,0.269058 PG=C01 [X(B1F3H17O9)] 0 -0.9330930706 -1.2809661094 0.0004513586 0 -0.0001187973 -1.9014716057 0.8828190948 0 -0.2842846636 -1.1571924525 -1.2957129671 0 -2.0273814455 -2.1616580179 -0.174380074 0 -1.3056934263 0.0003007198 0.5101982667 0 -1.6025648725 0.6223375434 -0.1873221926 0 1.7834134132 -1.243422483 1.1549294727 0 -2.0505417774 2.8384929761 1.7274958584 0 1.1447490369 -2.2570722113 -1.6818685401 0 -1.8155844117 2.103089328 -1.255522596 0 -1.8380229074 2.7016799482 -0.4765936354 0 1.0996819889 1.3372023256 -1.6352158295 0 0.6172511593 0.4943240805 -1.6624685201 0 -0.8876431149 2.0991126938 -1.5407221814 0 1.1227135603 1.5481494205 -0.677038494 0 -1.9192190301 3.5895373431 1.1066272972 0 -1.0101172317 3.8762352342 1.2598510585 0 2.6023164556 -0.7423197329 1.2995124821 0 2.9725413134 -0.6166650464 0.3994177547 0 1.9889006501 -2.6951379962 -1.8865615308 0 2.1634381795 -3.2501649776 -1.1156132085 0 -2.3168317314 1.3291446711 2.6934662342 0 -1.9662910579 0.72473924 2.0038533908 0 -1.661214864 1.3069926554 3.4015346428 0 3.4382745425 -0.336265527 -1.3612462097 0 2.7446508449 0.324962304 -1.5485069665 0 3.0319150471 -1.1846000104 -1.6338571958 0 0.9745284116 1.5703409287 1.1772314596 0 0.1402827478 1.0703718361 1.0747605925 0 1.6359526955 0.8657647814 1.3333333434 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:-.9331,-1.281,.0005;-.0001,-1.9015,.8828;-.2843,-1.1572,-1.2957;-2.0274,-2.1617,-.1744;-1.3057,.0003,.5102;-1.6026,.6223,-.1873;1.7834,-1.2434,1.1549;-2.0505,2.8385,1.7275;1.1447,-2.2571,-1.6819;-1.8156,2.1031,-1.2555;-1.838,2.7017,-.4766;1.0997,1.3372,-1.6352;.6173,.4943,-1.6625;-.8876,2.0991,-1.5407;1.1227,1.5481,-.677;-1.9192,3.5895,1.1066;-1.0101,3.8762,1.2599;2.6023,-.7423,1.2995;2.9725,-.6167,.3994;1.9889,-2.6951,-1.8866;2.1634,-3.2502,-1.1156;-2.3168,1.3291,2.6935;-1.9663,.7247,2.0039;-1.6612,1.307,3.4015;3.4383,-.3363,-1.3612;2.7447,.325,-1.5485;3.0319,-1.1846,-1.6339;.9745,1.5703,1.1772;.1403,1.0704,1.0748;1.636,.8658,1.3333; 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/ CONF77 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 1066.8292535737 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) -0.0343774431 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.426198 0.000000 1.454756 2.319634 0.000000 1.415504 2.301122 2.303199 0.000000 1.428397 2.336688 2.375791 2.379821 0.000000 2.026331 3.175319 2.476514 2.816251 0.980611 0.000000 2.951887 1.920432 3.207563 4.139128 3.391918 4.092377 0.000000 4.604489 5.233066 5.312717 5.349690 3.176783 2.962863 5.629305 0.000000 2.846122 2.831042 1.844177 3.513408 3.988177 4.251165 3.079416 6.913641 0.000000 3.715924 4.889267 3.602212 4.404747 2.792755 1.838221 5.473774 3.081302 5.287377 0.000000 4.111927 5.139543 4.239806 4.876397 2.924822 2.112530 5.598259 2.218534 5.910908 0.982621 0.000000 3.696267 4.247243 2.872739 4.914732 3.489404 3.147946 3.861609 4.846196 3.594860 3.038014 3.440104 0.000000 2.884532 3.549573 1.916972 4.032707 2.943171 2.668338 3.509619 4.909593 2.801573 2.944897 3.508146 0.971559 0.000000 3.715133 4.760875 3.320782 4.617365 2.964128 2.126892 5.057037 3.546867 4.809042 0.970788 1.548767 2.130469 2.203378 0.000000 3.562194 3.948898 3.111475 4.892692 3.114888 2.919605 3.403749 4.185250 3.935719 3.045685 3.183830 0.981393 1.528762 2.256334 0.000000 5.090960 5.821015 5.565581 5.893125 3.689819 3.252514 6.088458 0.983255 7.165644 2.792852 1.816995 4.658807 4.866407 3.208422 4.074565 0.000000 5.309307 5.877427 5.691497 6.288720 3.958815 3.610146 5.833157 1.542104 7.135448 3.181183 2.253941 4.390826 4.756638 3.319092 3.704118 0.965474 0.000000 3.804842 2.879225 3.903816 5.061717 4.055495 4.664118 0.970881 5.886806 3.647960 5.843150 5.893412 3.898070 3.774004 5.321700 3.367822 6.264701 5.863642 0.000000 3.981765 3.274311 3.711139 5.264549 4.323912 4.776085 1.541962 6.239653 3.219241 5.749960 5.909343 3.385991 3.321606 5.103001 3.044182 6.490116 6.065317 0.981339 0.000000 3.754830 3.500796 2.807445 4.398487 4.885100 5.176068 3.376443 7.745939 0.972827 6.155916 6.764540 4.136865 3.479125 5.601692 4.496522 7.983090 7.878894 3.786931 3.242422 0.000000 3.835603 3.239396 3.225572 4.430997 5.024307 5.480947 3.053981 7.931750 1.531211 6.671546 7.200312 4.737669 4.087902 6.172891 4.929430 8.269702 8.154745 3.509236 3.144088 0.965857 0.000000 3.997467 4.368350 5.121198 4.527033 2.748615 3.051015 5.079095 1.811668 6.632273 4.055213 3.487462 5.514537 5.317888 4.534731 4.820657 2.790256 3.201629 5.516529 6.084924 7.463969 7.453320 0.000000 3.017279 3.466920 4.154269 3.616590 1.786675 2.223518 4.319099 2.133407 5.670478 3.542046 3.174487 4.797721 4.491069 3.951759 4.172186 3.002382 3.376349 4.849797 5.363361 6.517241 6.525764 0.981708 0.000000 4.335327 4.404249 5.480172 4.995276 3.192752 3.654051 4.839144 2.302059 6.813001 4.727133 4.125081 5.743894 5.612127 5.064758 4.944004 3.247026 3.407601 5.176473 5.846782 7.569964 7.469959 0.965238 1.544540 0.000000 4.674990 4.394115 3.812566 5.883375 5.110853 5.263751 3.145257 7.053122 3.008747 5.793502 6.152320 2.888697 2.956144 4.967579 3.062839 7.085553 6.663595 2.818394 1.842680 2.817964 3.190040 7.234330 6.454375 7.168624 0.000000 4.301637 4.289769 3.381588 5.553719 4.555103 4.565035 3.269920 6.328025 3.040456 4.903399 5.272446 1.933409 2.137171 4.042429 2.210503 6.281630 5.881896 3.044760 2.175547 3.131524 3.647840 6.679920 5.913718 6.699175 0.976423 0.000000 4.289702 4.005096 3.333508 5.355483 4.981547 5.180337 3.056067 7.301735 2.171151 5.869437 6.337091 3.176950 2.941123 5.114135 3.468209 7.403808 7.093915 2.997470 2.111938 1.852961 2.299867 7.324871 6.469975 7.320428 0.979345 1.539020 0.000000 3.626814 3.618024 3.890951 4.976558 2.847696 3.066289 2.927808 3.325966 4.780431 3.739899 3.453333 2.824868 3.057672 3.336848 1.860314 3.529294 3.043484 2.830732 3.062686 5.348840 5.468813 3.631831 3.169663 3.458904 4.018590 3.480510 4.441256 0.000000 2.799119 2.981343 3.280464 4.087192 1.885373 2.197978 2.839005 2.889988 4.436197 3.212809 2.996925 2.887147 2.837561 2.992606 2.064520 3.254037 3.038182 3.065612 3.365096 5.134772 5.249565 2.953740 2.328160 2.952162 4.334687 3.770928 4.558843 0.977975 0.000000 3.603474 3.246119 3.832956 4.985830 3.174880 3.586035 2.121849 4.199674 4.368619 4.488458 4.326075 3.053215 3.185993 4.018691 2.184184 4.484370 4.008743 1.876416 2.203694 4.813764 4.818346 4.205852 3.666830 3.917072 3.457456 3.134754 3.867419 0.978916 1.531585 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:-.2141,1.6171,-.141;-.9142,1.5831,1.1011;-1.0492,.9464,-1.1254;-.1075,2.968,-.5501;1.0465,.959,-.0063;1.3879,.6009,-.8529;-1.5914,-.0368,1.8793;3.8172,-.5406,.4018;-2.8584,.7969,-.8007;2.0871,-.5009,-2.1476;2.7735,-.8417,-1.5326;-.5052,-1.8659,-1.3435;-.7315,-.9231,-1.4059;1.3552,-1.1352,-2.0812;-.0319,-1.9237,-.4857;3.9816,-1.2645,-.243;3.6106,-2.0518,.1748;-1.7674,-.9275,2.2232;-2.2678,-1.3709,1.5048;-3.7827,.5526,-.6209;-3.9718,.9487,.2395;3.3844,.8818,1.437;2.5065,1.0245,1.0215;3.1904,.5578,2.3254;-3.0507,-2.0962,.0026;-2.229,-2.1644,-.5205;-3.4221,-1.2283,-.258;.766,-1.6205,1.1672;.9686,-.7156,.8566;-.0733,-1.5025,1.6571; 0.5934729 0.3529091 0.3087451 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= 1.62D-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= 397 397 397 397 397 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.59255891708 -1012.59255892 1 1.009298649565e+03 -4.549435158128e+03 1.460738968304e+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. PT4760.200S Tue Aug 1 19:06:04 2023 -24.64715 -24.64138 -24.63282 -19.12852 -19.12308 -19.12234 -19.12079 -19.11692 -19.11605 -19.11390 -19.11283 -19.10708 -6.85001 -1.19373 -1.15327 -1.14595 -1.02186 -1.01968 -1.01506 -1.00840 -1.00558 -1.00319 -0.99979 -0.99252 -0.98645 -0.57283 -0.53990 -0.53631 -0.52980 -0.52715 -0.52446 -0.52408 -0.52087 -0.51786 -0.51492 -0.49488 -0.48812 -0.43969 -0.42734 -0.41498 -0.40967 -0.40873 -0.40582 -0.40160 -0.40010 -0.39678 -0.39439 -0.38988 -0.38348 -0.37914 -0.36602 -0.35103 -0.32552 -0.32430 -0.32246 -0.32016 -0.31760 -0.31620 -0.31503 -0.31167 -0.30807 -0.00353 0.01918 0.02950 0.03238 0.06058 0.06922 0.07994 0.08241 0.08630 0.11038 0.11396 0.12328 0.12835 0.13597 0.14044 0.14056 0.14580 0.15612 0.15831 0.16813 0.16847 0.17589 0.18051 0.18830 0.19132 0.19564 0.20406 0.20689 0.21079 0.21863 0.22350 0.22556 0.22823 0.23441 0.23538 0.24001 0.24706 0.24824 0.25659 0.25840 0.26020 0.26299 0.27060 0.27413 0.27691 0.28076 0.28824 0.29404 0.29735 0.30738 0.31508 0.31735 0.32188 0.33793 0.33994 0.35698 0.36319 0.38552 0.39733 0.40035 0.41336 0.41826 0.42739 0.43278 0.44340 0.46633 0.48203 0.49117 0.49609 0.49978 0.51135 0.51746 0.53531 0.53891 0.54718 0.55575 0.56078 0.56910 0.58273 0.58624 0.59798 0.60691 0.61711 0.63185 0.63409 0.64499 0.66560 0.67580 0.68220 0.68508 0.69183 0.71981 0.72813 0.78731 0.93911 0.95712 0.95792 0.96441 0.97772 0.98147 0.99090 0.99798 1.00333 1.00972 1.01647 1.02063 1.03421 1.04314 1.05402 1.06550 1.07682 1.08086 1.08454 1.09736 1.11093 1.11816 1.12580 1.13562 1.14198 1.14716 1.15469 1.18956 1.21979 1.22918 1.25121 1.26424 1.27744 1.28290 1.29062 1.30807 1.31527 1.32109 1.32986 1.33943 1.35451 1.35699 1.37183 1.38325 1.38403 1.39153 1.40776 1.41505 1.41894 1.42879 1.43613 1.44734 1.45124 1.46003 1.46260 1.47598 1.48792 1.49220 1.50404 1.50960 1.51461 1.52065 1.53508 1.54556 1.55796 1.57418 1.59097 1.61548 1.62335 1.64397 1.65772 1.67419 1.68392 1.69500 1.71053 1.72620 1.74427 1.75235 1.77333 1.77453 1.79123 1.81103 1.83133 1.89059 2.00631 2.03294 2.05058 2.05717 2.07287 2.12531 2.15840 2.18110 2.21057 2.22583 2.24447 2.28566 2.29684 2.30859 2.31945 2.34412 2.36022 2.38134 2.39787 2.41264 2.43306 2.45209 2.50293 2.59972 2.62401 2.63143 2.66666 2.70032 2.70187 2.71084 2.72233 2.73058 2.73906 2.75136 2.76283 2.77265 2.78939 2.80429 2.84381 2.89764 3.06681 3.08997 3.09276 3.10158 3.11149 3.11899 3.12833 3.13284 3.13519 3.14101 3.15212 3.15633 3.15780 3.17314 3.17559 3.19415 3.21233 3.22394 3.25375 3.30984 3.32252 3.33268 3.33667 3.34532 3.37031 3.37975 3.41780 3.57036 3.68398 3.70120 3.71728 3.73005 3.75678 3.77284 3.77668 3.79894 3.81218 3.81920 3.83093 3.84547 3.84840 3.87315 3.89208 3.90185 3.90744 3.90910 3.92437 3.93256 3.94058 3.94451 3.94924 3.95836 3.97041 4.00641 4.10232 4.21283 4.22980 4.39279 4.65112 4.66078 5.02140 5.02780 5.03456 5.05094 5.05550 5.06778 5.10130 5.12719 5.14850 5.33508 5.34884 5.36695 5.38332 5.40947 5.42675 5.44652 5.46594 5.49639 5.63574 5.64027 5.65451 5.69321 5.70618 5.71209 5.72487 5.74612 5.79341 6.33285 6.35795 6.37686 6.42028 6.45385 6.47706 6.57551 6.61228 6.65630 14.58534 49.88909 49.90236 49.90755 49.91901 49.92678 49.93224 49.94631 49.96632 49.99475 66.84374 66.86043 66.86329 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 1.122289 -0.466878 -0.525898 -0.434928 -1.071006 0.421729 0.326763 0.407891 0.329865 -0.768204 0.421807 -0.693470 0.323174 0.331941 0.382612 -0.698107 0.303129 -0.752882 0.401217 -0.665400 0.309051 -0.733035 0.429923 0.308898 -0.790091 0.379655 0.399471 -0.829230 0.418995 0.410718 -1.00000 0.1196 -1.5522 3.0938 3.4634 -126.2529 -115.3742 -103.2232 -14.9082 8.2301 3.7239 -11.3028 -0.4241 11.7269 -14.9082 8.2301 3.7239 -60.6562 -16.3837 14.2171 26.8668 35.9234 49.0233 14.5244 18.5878 4.3510 -19.2723 -3485.4778 -1402.8146 -920.1133 -168.4859 -26.9328 -129.3745 8.1069 159.0974 25.3148 -755.1086 -648.2977 -380.5734 -9.3049 -13.5664 -14.4545 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-164 LAMSABHI 01-Aug-2023 0 Wavefunction acidity/ CONF77 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.5925589 RMSD=2.070e-09 Dipole=0.7962511,0.2955411,1.0655087 Quadrupole=-16.7185413,6.6711385,10.0474028,3.5983803,3.9777314,0.269058 PG=C01 [X(B1F3H17O9)] 0 -0.9330930706 -1.2809661094 0.0004513586 0 -0.0001187973 -1.9014716057 0.8828190948 0 -0.2842846636 -1.1571924525 -1.2957129671 0 -2.0273814455 -2.1616580179 -0.174380074 0 -1.3056934263 0.0003007198 0.5101982667 0 -1.6025648725 0.6223375434 -0.1873221926 0 1.7834134132 -1.243422483 1.1549294727 0 -2.0505417774 2.8384929761 1.7274958584 0 1.1447490369 -2.2570722113 -1.6818685401 0 -1.8155844117 2.103089328 -1.255522596 0 -1.8380229074 2.7016799482 -0.4765936354 0 1.0996819889 1.3372023256 -1.6352158295 0 0.6172511593 0.4943240805 -1.6624685201 0 -0.8876431149 2.0991126938 -1.5407221814 0 1.1227135603 1.5481494205 -0.677038494 0 -1.9192190301 3.5895373431 1.1066272972 0 -1.0101172317 3.8762352342 1.2598510585 0 2.6023164556 -0.7423197329 1.2995124821 0 2.9725413134 -0.6166650464 0.3994177547 0 1.9889006501 -2.6951379962 -1.8865615308 0 2.1634381795 -3.2501649776 -1.1156132085 0 -2.3168317314 1.3291446711 2.6934662342 0 -1.9662910579 0.72473924 2.0038533908 0 -1.661214864 1.3069926554 3.4015346428 0 3.4382745425 -0.336265527 -1.3612462097 0 2.7446508449 0.324962304 -1.5485069665 0 3.0319150471 -1.1846000104 -1.6338571958 0 0.9745284116 1.5703409287 1.1772314596 0 0.1402827478 1.0703718361 1.0747605925 0 1.6359526955 0.8657647814 1.3333333434 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:-.9331,-1.281,.0005;-.0001,-1.9015,.8828;-.2843,-1.1572,-1.2957;-2.0274,-2.1617,-.1744;-1.3057,.0003,.5102;-1.6026,.6223,-.1873;1.7834,-1.2434,1.1549;-2.0505,2.8385,1.7275;1.1447,-2.2571,-1.6819;-1.8156,2.1031,-1.2555;-1.838,2.7017,-.4766;1.0997,1.3372,-1.6352;.6173,.4943,-1.6625;-.8876,2.0991,-1.5407;1.1227,1.5481,-.677;-1.9192,3.5895,1.1066;-1.0101,3.8762,1.2599;2.6023,-.7423,1.2995;2.9725,-.6167,.3994;1.9889,-2.6951,-1.8866;2.1634,-3.2502,-1.1156;-2.3168,1.3291,2.6935;-1.9663,.7247,2.0039;-1.6612,1.307,3.4015;3.4383,-.3363,-1.3612;2.7447,.325,-1.5485;3.0319,-1.1846,-1.6339;.9745,1.5703,1.1772;.1403,1.0704,1.0748;1.636,.8658,1.3333; 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/ CONF77 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 1066.8292535737 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) -0.0343774431 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.426198 0.000000 1.454756 2.319634 0.000000 1.415504 2.301122 2.303199 0.000000 1.428397 2.336688 2.375791 2.379821 0.000000 2.026331 3.175319 2.476514 2.816251 0.980611 0.000000 2.951887 1.920432 3.207563 4.139128 3.391918 4.092377 0.000000 4.604489 5.233066 5.312717 5.349690 3.176783 2.962863 5.629305 0.000000 2.846122 2.831042 1.844177 3.513408 3.988177 4.251165 3.079416 6.913641 0.000000 3.715924 4.889267 3.602212 4.404747 2.792755 1.838221 5.473774 3.081302 5.287377 0.000000 4.111927 5.139543 4.239806 4.876397 2.924822 2.112530 5.598259 2.218534 5.910908 0.982621 0.000000 3.696267 4.247243 2.872739 4.914732 3.489404 3.147946 3.861609 4.846196 3.594860 3.038014 3.440104 0.000000 2.884532 3.549573 1.916972 4.032707 2.943171 2.668338 3.509619 4.909593 2.801573 2.944897 3.508146 0.971559 0.000000 3.715133 4.760875 3.320782 4.617365 2.964128 2.126892 5.057037 3.546867 4.809042 0.970788 1.548767 2.130469 2.203378 0.000000 3.562194 3.948898 3.111475 4.892692 3.114888 2.919605 3.403749 4.185250 3.935719 3.045685 3.183830 0.981393 1.528762 2.256334 0.000000 5.090960 5.821015 5.565581 5.893125 3.689819 3.252514 6.088458 0.983255 7.165644 2.792852 1.816995 4.658807 4.866407 3.208422 4.074565 0.000000 5.309307 5.877427 5.691497 6.288720 3.958815 3.610146 5.833157 1.542104 7.135448 3.181183 2.253941 4.390826 4.756638 3.319092 3.704118 0.965474 0.000000 3.804842 2.879225 3.903816 5.061717 4.055495 4.664118 0.970881 5.886806 3.647960 5.843150 5.893412 3.898070 3.774004 5.321700 3.367822 6.264701 5.863642 0.000000 3.981765 3.274311 3.711139 5.264549 4.323912 4.776085 1.541962 6.239653 3.219241 5.749960 5.909343 3.385991 3.321606 5.103001 3.044182 6.490116 6.065317 0.981339 0.000000 3.754830 3.500796 2.807445 4.398487 4.885100 5.176068 3.376443 7.745939 0.972827 6.155916 6.764540 4.136865 3.479125 5.601692 4.496522 7.983090 7.878894 3.786931 3.242422 0.000000 3.835603 3.239396 3.225572 4.430997 5.024307 5.480947 3.053981 7.931750 1.531211 6.671546 7.200312 4.737669 4.087902 6.172891 4.929430 8.269702 8.154745 3.509236 3.144088 0.965857 0.000000 3.997467 4.368350 5.121198 4.527033 2.748615 3.051015 5.079095 1.811668 6.632273 4.055213 3.487462 5.514537 5.317888 4.534731 4.820657 2.790256 3.201629 5.516529 6.084924 7.463969 7.453320 0.000000 3.017279 3.466920 4.154269 3.616590 1.786675 2.223518 4.319099 2.133407 5.670478 3.542046 3.174487 4.797721 4.491069 3.951759 4.172186 3.002382 3.376349 4.849797 5.363361 6.517241 6.525764 0.981708 0.000000 4.335327 4.404249 5.480172 4.995276 3.192752 3.654051 4.839144 2.302059 6.813001 4.727133 4.125081 5.743894 5.612127 5.064758 4.944004 3.247026 3.407601 5.176473 5.846782 7.569964 7.469959 0.965238 1.544540 0.000000 4.674990 4.394115 3.812566 5.883375 5.110853 5.263751 3.145257 7.053122 3.008747 5.793502 6.152320 2.888697 2.956144 4.967579 3.062839 7.085553 6.663595 2.818394 1.842680 2.817964 3.190040 7.234330 6.454375 7.168624 0.000000 4.301637 4.289769 3.381588 5.553719 4.555103 4.565035 3.269920 6.328025 3.040456 4.903399 5.272446 1.933409 2.137171 4.042429 2.210503 6.281630 5.881896 3.044760 2.175547 3.131524 3.647840 6.679920 5.913718 6.699175 0.976423 0.000000 4.289702 4.005096 3.333508 5.355483 4.981547 5.180337 3.056067 7.301735 2.171151 5.869437 6.337091 3.176950 2.941123 5.114135 3.468209 7.403808 7.093915 2.997470 2.111938 1.852961 2.299867 7.324871 6.469975 7.320428 0.979345 1.539020 0.000000 3.626814 3.618024 3.890951 4.976558 2.847696 3.066289 2.927808 3.325966 4.780431 3.739899 3.453333 2.824868 3.057672 3.336848 1.860314 3.529294 3.043484 2.830732 3.062686 5.348840 5.468813 3.631831 3.169663 3.458904 4.018590 3.480510 4.441256 0.000000 2.799119 2.981343 3.280464 4.087192 1.885373 2.197978 2.839005 2.889988 4.436197 3.212809 2.996925 2.887147 2.837561 2.992606 2.064520 3.254037 3.038182 3.065612 3.365096 5.134772 5.249565 2.953740 2.328160 2.952162 4.334687 3.770928 4.558843 0.977975 0.000000 3.603474 3.246119 3.832956 4.985830 3.174880 3.586035 2.121849 4.199674 4.368619 4.488458 4.326075 3.053215 3.185993 4.018691 2.184184 4.484370 4.008743 1.876416 2.203694 4.813764 4.818346 4.205852 3.666830 3.917072 3.457456 3.134754 3.867419 0.978916 1.531585 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:-.2141,1.6171,-.141;-.9142,1.5831,1.1011;-1.0492,.9464,-1.1254;-.1075,2.968,-.5501;1.0465,.959,-.0063;1.3879,.6009,-.8529;-1.5914,-.0368,1.8793;3.8172,-.5406,.4018;-2.8584,.7969,-.8007;2.0871,-.5009,-2.1476;2.7735,-.8417,-1.5326;-.5052,-1.8659,-1.3435;-.7315,-.9231,-1.4059;1.3552,-1.1352,-2.0812;-.0319,-1.9237,-.4857;3.9816,-1.2645,-.243;3.6106,-2.0518,.1748;-1.7674,-.9275,2.2232;-2.2678,-1.3709,1.5048;-3.7827,.5526,-.6209;-3.9718,.9487,.2395;3.3844,.8818,1.437;2.5065,1.0245,1.0215;3.1904,.5578,2.3254;-3.0507,-2.0962,.0026;-2.229,-2.1644,-.5205;-3.4221,-1.2283,-.258;.766,-1.6205,1.1672;.9686,-.7156,.8566;-.0733,-1.5025,1.6571; 0.5934729 0.3529091 0.3087451 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= 3.87D-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= 723 723 723 723 723 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.59907203938 -1012.63876957541 -0.039697536033 -1012.63896298501 -0.000193409599 -1012.63912014545 -0.000157160437 -1012.63913206901 -0.000011923561 -1012.63913309783 -0.000001028823 -1012.63913313442 -0.000000036585 -1012.63913315012 -0.000000015703 -1012.63913315011 0.000000000010 -1012.63913315 9 1.009162906207e+03 -4.549948175754e+03 1.461341155055e+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. PT2935.500S Tue Aug 1 19:12:12 2023 -24.64512 -24.63934 -24.63104 -19.12817 -19.12276 -19.12202 -19.12002 -19.11643 -19.11556 -19.11350 -19.11226 -19.10488 -6.83988 -1.19002 -1.15035 -1.14297 -1.02028 -1.01823 -1.01352 -1.00692 -1.00403 -1.00134 -0.99824 -0.99070 -0.98423 -0.56943 -0.53780 -0.53465 -0.52793 -0.52563 -0.52283 -0.52259 -0.51934 -0.51617 -0.51249 -0.49201 -0.48519 -0.43841 -0.42646 -0.41475 -0.40883 -0.40844 -0.40547 -0.40123 -0.40005 -0.39650 -0.39437 -0.38977 -0.38257 -0.37836 -0.36514 -0.34969 -0.32561 -0.32424 -0.32246 -0.32022 -0.31745 -0.31592 -0.31501 -0.31151 -0.30758 -0.00389 0.01860 0.02895 0.03188 0.05948 0.06738 0.07799 0.08108 0.08477 0.10820 0.11230 0.12185 0.12564 0.13310 0.13680 0.13856 0.14166 0.15343 0.15656 0.16521 0.16702 0.17367 0.17501 0.18429 0.18614 0.19119 0.19910 0.20349 0.20844 0.21386 0.21715 0.22278 0.22464 0.22636 0.23129 0.23593 0.24088 0.24582 0.24834 0.25214 0.25419 0.26011 0.26311 0.26709 0.27104 0.27281 0.27595 0.28692 0.28850 0.29409 0.29627 0.30649 0.30863 0.31127 0.32761 0.34429 0.35439 0.35746 0.37060 0.37699 0.40345 0.40830 0.40954 0.41209 0.42470 0.42753 0.44852 0.45734 0.46803 0.47116 0.47687 0.48040 0.49670 0.49768 0.50831 0.51309 0.52271 0.52871 0.53314 0.54269 0.55371 0.55718 0.56248 0.56742 0.57714 0.58386 0.59550 0.60197 0.60896 0.61209 0.62224 0.62808 0.63204 0.63932 0.64529 0.65734 0.66517 0.66980 0.67690 0.68642 0.69173 0.69750 0.70842 0.71424 0.72821 0.74121 0.74755 0.75731 0.75910 0.76949 0.77828 0.79205 0.79832 0.80701 0.82091 0.83211 0.83467 0.84413 0.85111 0.85971 0.86798 0.88369 0.88653 0.90568 0.90877 0.91360 0.92139 0.92647 0.93782 0.94359 0.94746 0.95906 0.96314 0.96839 0.97959 0.99494 0.99826 1.00422 1.00920 1.01438 1.01876 1.02273 1.03073 1.03684 1.03824 1.04213 1.04919 1.05531 1.06085 1.07216 1.07702 1.08127 1.09111 1.10238 1.10474 1.11295 1.11515 1.12488 1.14403 1.14491 1.15407 1.15949 1.16278 1.16732 1.17569 1.19546 1.20207 1.20796 1.21246 1.22633 1.22896 1.23500 1.24711 1.25472 1.25878 1.26771 1.27634 1.28383 1.28951 1.29580 1.30262 1.31078 1.31519 1.32094 1.33063 1.34136 1.34771 1.35421 1.37137 1.37497 1.38303 1.38823 1.39597 1.40559 1.41597 1.42856 1.43440 1.44073 1.45280 1.46524 1.47089 1.47747 1.48272 1.49412 1.50427 1.51341 1.52228 1.54144 1.54360 1.55230 1.56228 1.57440 1.58142 1.58755 1.59313 1.60307 1.63376 1.64398 1.66151 1.66853 1.68569 1.69830 1.70092 1.70953 1.72827 1.74216 1.75079 1.75738 1.77637 1.79421 1.80167 1.82909 1.84956 1.86674 1.89927 1.91636 1.92457 1.94738 1.97431 1.98262 2.00184 2.01565 2.03836 2.05501 2.07476 2.10438 2.15186 2.16208 2.17363 2.19495 2.20104 2.20586 2.21995 2.23856 2.26699 2.27763 2.28169 2.30287 2.31147 2.34048 2.34899 2.38119 2.42581 2.53701 2.57892 2.63139 2.67748 2.69065 2.70430 2.72206 2.74472 2.75393 2.75633 2.77390 2.78831 2.79846 2.81272 2.81786 2.84095 2.86003 2.87036 2.87854 2.89717 2.91367 2.97238 2.98564 3.08562 3.11212 3.12091 3.14440 3.16159 3.17361 3.18405 3.19394 3.21191 3.22177 3.23727 3.25456 3.26832 3.28096 3.30839 3.31621 3.32290 3.33251 3.34260 3.36118 3.37783 3.39458 3.40362 3.41165 3.42197 3.43459 3.44405 3.45423 3.46734 3.47806 3.48710 3.49485 3.49928 3.50902 3.52192 3.52672 3.55044 3.55894 3.57868 3.58200 3.59675 3.60301 3.61426 3.62133 3.65647 3.69694 3.72637 3.79062 3.81597 3.85081 3.86998 3.88920 3.90058 3.94049 3.95712 3.97940 4.01159 4.04868 4.06649 4.06898 4.08100 4.11279 4.13570 4.13872 4.15773 4.16982 4.17803 4.18981 4.20527 4.21630 4.23002 4.25196 4.28924 4.30616 4.31479 4.34096 4.36019 4.36380 4.37919 4.38506 4.40696 4.42808 4.45203 4.64945 4.65345 4.66228 4.67289 4.67571 4.70178 4.70720 4.71668 4.72838 4.73456 4.75848 4.76484 4.78700 4.79402 4.80304 4.81817 4.82443 4.84882 4.87351 4.87710 4.88246 4.89577 4.90501 4.90604 4.92980 4.93834 4.95221 4.97587 4.99308 5.00424 5.00549 5.01551 5.02432 5.02501 5.04523 5.04823 5.05385 5.07306 5.08253 5.09675 5.12606 5.15100 5.16348 5.17674 5.18105 5.18442 5.19362 5.20018 5.21495 5.22189 5.23499 5.25156 5.27075 5.27631 5.28544 5.30039 5.30519 5.31022 5.31598 5.32234 5.32906 5.34033 5.35263 5.36472 5.36595 5.37000 5.39717 5.40056 5.40522 5.41209 5.42281 5.43028 5.44119 5.44346 5.44772 5.46624 5.47996 5.50086 5.53807 5.55105 5.56762 5.59408 5.60282 5.60603 5.60944 5.62456 5.62665 5.63667 5.65184 5.66003 5.66269 5.67829 5.69327 5.70037 5.71455 5.74074 5.75313 5.76959 5.78598 5.80149 5.82409 5.83510 5.84191 5.85220 5.86580 5.90450 5.91357 5.95400 6.02105 6.17258 6.44299 6.50051 6.51077 6.53008 6.54609 6.64678 6.65647 6.66044 6.66488 6.69738 6.71001 6.73562 6.73932 6.75911 6.80148 6.86894 6.87872 6.93155 6.94268 6.95957 6.96794 6.97721 6.99216 7.01158 7.01762 7.02847 7.03493 7.03755 7.04629 7.07155 7.07754 7.08220 7.09766 7.10350 7.11270 7.13637 7.13929 7.15498 7.23428 7.32429 7.37379 7.39776 7.44650 7.45538 7.67939 8.05158 8.08422 14.36059 14.36597 14.36953 14.37329 14.37752 14.37839 14.38409 14.38718 14.38996 14.39172 14.39523 14.40053 14.40190 14.40660 14.41944 14.43290 14.43625 14.44626 14.44738 14.45374 14.45611 14.46375 14.46897 14.48276 14.49910 14.53951 14.63588 14.67791 14.68387 14.68905 14.71041 14.71314 14.72023 14.72965 14.73141 14.79333 15.01057 15.07576 15.08028 15.08578 15.08740 15.09057 15.09187 15.09961 15.10580 16.03556 19.35495 19.36695 19.37522 19.38271 19.40053 19.41002 19.41218 19.43976 19.45686 19.49253 19.54514 19.57016 19.59359 19.64329 19.65736 50.02554 50.03378 50.05438 50.05634 50.06260 50.06499 50.07010 50.08124 50.22738 67.00400 67.06727 67.08421 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 1.285652 -0.495703 -0.441531 -0.572224 -1.077815 0.399117 0.360139 0.462624 0.370545 -0.844423 0.466453 -0.756923 0.334372 0.358359 0.397752 -0.733595 0.284568 -0.798979 0.422173 -0.685403 0.287862 -0.838451 0.569261 0.287836 -0.815102 0.383532 0.415203 -0.853364 0.430945 0.397120 -1.00000 0.2197 -1.6861 2.9269 3.3850 -123.7333 -114.0016 -101.8839 -14.0840 7.8138 3.4672 -10.5270 -0.7953 11.3223 -14.0840 7.8138 3.4672 -57.6914 -18.5462 13.7947 25.7775 34.5638 46.6179 13.8512 17.7029 4.7863 -18.3135 -3414.7822 -1389.4938 -907.4193 -158.2991 -26.8181 -122.7834 7.6003 152.1256 22.3849 -745.3589 -640.3533 -377.0634 -9.1650 -14.0556 -12.9151 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-164 LAMSABHI 01-Aug-2023 0 Single Point acidity/ CONF77 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.6391332 RMSD=8.242e-09 Dipole=0.7807263,0.3707553,1.0131919 Quadrupole=-15.8409348,6.1729102,9.6680247,3.2135485,3.8190633,0.3230011 PG=C01 [X(B1F3H17O9)] 0 -0.9330930706 -1.2809661094 0.0004513586 0 -0.0001187973 -1.9014716057 0.8828190948 0 -0.2842846636 -1.1571924525 -1.2957129671 0 -2.0273814455 -2.1616580179 -0.174380074 0 -1.3056934263 0.0003007198 0.5101982667 0 -1.6025648725 0.6223375434 -0.1873221926 0 1.7834134132 -1.243422483 1.1549294727 0 -2.0505417774 2.8384929761 1.7274958584 0 1.1447490369 -2.2570722113 -1.6818685401 0 -1.8155844117 2.103089328 -1.255522596 0 -1.8380229074 2.7016799482 -0.4765936354 0 1.0996819889 1.3372023256 -1.6352158295 0 0.6172511593 0.4943240805 -1.6624685201 0 -0.8876431149 2.0991126938 -1.5407221814 0 1.1227135603 1.5481494205 -0.677038494 0 -1.9192190301 3.5895373431 1.1066272972 0 -1.0101172317 3.8762352342 1.2598510585 0 2.6023164556 -0.7423197329 1.2995124821 0 2.9725413134 -0.6166650464 0.3994177547 0 1.9889006501 -2.6951379962 -1.8865615308 0 2.1634381795 -3.2501649776 -1.1156132085 0 -2.3168317314 1.3291446711 2.6934662342 0 -1.9662910579 0.72473924 2.0038533908 0 -1.661214864 1.3069926554 3.4015346428 0 3.4382745425 -0.336265527 -1.3612462097 0 2.7446508449 0.324962304 -1.5485069665 0 3.0319150471 -1.1846000104 -1.6338571958 0 0.9745284116 1.5703409287 1.1772314596 0 0.1402827478 1.0703718361 1.0747605925 0 1.6359526955 0.8657647814 1.3333333434