Gaussian 16 GINC-CIBELES2-183 LAMSABHI Optimization acidity/ CONF24 gas 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 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:-.572,-.9876,.4997;.6097,-1.0427,1.3156;-.3727,-1.9054,-.5606;-1.646,-1.3996,1.2912;-.8289,.344,.0156;-.26,.5918,-.7491;-1.1861,.0404,3.4946;-.6025,1.7873,1.1322;1.2879,.2756,-2.2072;-3.2999,.1346,-1.1904;-2.4894,.3719,-.6947;3.1938,.17,.5133;2.4823,-.2452,1.0114;-3.579,-.675,-.7574;2.8743,1.0891,.3794;-.2292,2.462,1.7287;-.1059,1.9685,2.5508;-.284,.2657,3.7343;.227,-.2492,3.0982;.5811,.9576,-2.233;-.1159,.5781,-2.7957;2.0043,2.6106,.0805;1.2791,2.6489,.7385;1.5612,2.4246,-.7542;-1.5673,-.6749,-3.2684;-1.17,-1.3725,-2.7396;-2.2833,-.3507,-2.6908;2.3981,-1.0448,-1.8009;1.7494,-1.6507,-1.4302;2.8191,-.6356,-1.0113; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5229314/Gau-17383.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5229314/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/acidity/gas #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 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=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 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=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 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/ CONF24 gas 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 2 5 5 5 6 7 8 9 9 10 10 10 12 12 12 15 16 16 17 18 20 21 22 22 25 25 28 28 2 3 4 5 19 6 8 11 20 18 16 20 28 11 14 27 13 15 30 22 17 23 18 19 21 25 23 24 26 27 29 30 1.4371 1.4165 1.3963 1.44 1.9884 0.9847 1.8388 1.8063 1.7445 0.9602 0.9749 0.9825 1.7723 0.9793 0.9596 1.8762 0.9626 0.9822 1.7645 1.778 0.9667 1.8139 2.0814 0.9648 0.9729 1.9749 0.98 0.9632 0.9613 0.9753 0.9619 0.984 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 2 2 2 3 3 4 1 1 1 1 6 6 8 5 11 11 14 5 13 13 15 8 8 17 16 7 7 17 2 6 6 9 20 15 15 23 21 21 26 10 9 9 29 1 1 1 1 1 1 2 5 5 5 5 5 5 8 10 10 10 11 12 12 12 16 16 16 17 18 18 18 19 20 20 20 21 22 22 22 25 25 25 27 28 28 28 3 4 5 4 5 5 19 6 8 11 8 11 11 16 14 27 27 10 15 30 30 17 23 23 18 17 19 19 18 9 21 21 25 23 24 24 26 27 27 25 29 30 30 106.5247 107.4166 111.907 109.9566 111.8771 109.0417 109.5978 112.9994 119.9778 108.0879 101.7073 102.8187 109.8693 164.1399 102.5117 91.0908 107.4741 162.9801 103.5151 95.3488 103.9058 102.467 93.1965 114.2524 152.9046 97.4941 101.995 90.9441 154.9495 100.3117 93.7125 105.0562 155.851 106.417 101.8562 104.4206 91.4318 100.7674 102.6412 163.1912 97.7712 98.1748 103.9613 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 5 20 12 16 12 5 20 12 16 12 6 9 15 23 30 6 9 15 23 30 20 28 22 22 28 20 28 22 22 28 3 1 1 2 1 3 1 1 2 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 177.5527 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 167.162 169.5583 171.9624 167.5328 172.7091 182.866 181.9904 170.6335 176.0225 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 3 4 5 2 2 2 3 3 3 4 4 4 1 1 1 8 8 11 11 1 6 11 1 6 8 5 5 13 13 30 30 13 13 15 15 8 8 17 17 6 6 21 21 14 27 11 14 8 23 16 16 7 17 6 9 20 20 21 26 1 1 1 1 1 1 1 1 1 1 1 1 2 5 5 5 5 5 5 5 5 5 5 5 5 8 8 12 12 12 12 12 12 12 12 16 16 16 16 20 20 20 20 10 10 10 10 16 16 17 17 18 18 20 20 21 21 25 25 2 2 2 5 5 5 5 5 5 5 5 5 19 20 20 20 20 20 20 8 8 8 11 11 11 16 16 22 22 22 22 28 28 28 28 22 22 22 22 28 28 28 28 11 11 27 27 17 17 18 18 19 19 21 21 25 25 27 27 19 19 19 6 8 11 6 8 11 6 8 11 18 9 21 9 21 9 21 16 16 16 10 10 10 17 23 23 24 23 24 9 29 9 29 15 24 15 24 29 30 29 30 5 5 25 25 18 18 7 19 2 2 25 25 26 27 10 10 -162.496 -44.7088 74.9409 78.4984 -41.4568 -168.4105 -40.9625 -160.9177 72.1285 -162.8108 77.234 -49.7198 -14.8243 -18.4334 87.1458 114.3001 -140.1207 -132.3512 -26.7719 61.0301 -64.4332 -172.843 -43.1225 76.6039 -175.7282 -73.4193 42.282 17.5815 -90.0821 114.5927 6.9291 88.5974 -9.6706 -15.6143 -113.8823 -72.1088 32.2821 31.2146 135.6055 37.8142 -66.7374 -56.6028 -161.1544 62.8757 -45.2957 31.8993 -71.5836 -4.6198 -103.9567 -43.3417 58.887 38.3327 -59.5332 -32.8784 68.8464 -30.0332 73.122 -61.3595 32.5809 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1081.2776764549 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= 1.43D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 Berny optimization. local minimum Step number 34 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00040 0.00139 0.00251 0.00410 0.00542 0.00656 0.00755 0.00809 0.00922 0.01131 0.01334 0.01528 0.01853 0.02032 0.02111 0.02582 0.02756 0.02895 0.03155 0.03311 0.03593 0.03945 0.04436 0.04579 0.04900 0.05001 0.05405 0.05577 0.05757 0.05851 0.06098 0.06213 0.06369 0.06449 0.06772 0.07034 0.07161 0.07340 0.07616 0.08089 0.08432 0.08706 0.08834 0.09157 0.09438 0.09733 0.09889 0.10166 0.10894 0.11635 0.11775 0.11864 0.12829 0.13658 0.14337 0.14674 0.16641 0.17538 0.18490 0.19932 0.20868 0.23443 0.35837 0.39656 0.42923 0.43997 0.46934 0.48939 0.49399 0.50100 0.50285 0.51168 0.51290 0.51954 0.52538 0.53467 0.54532 0.54914 0.55188 0.55252 0.55476 0.56319 0.57551 0.74882 -7.57419273e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 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 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 2.74167 2.71142 2.65649 2.71749 3.54634 1.85585 3.44282 3.38709 3.39121 1.82135 1.84982 1.86160 3.39428 1.85840 1.81936 3.62554 1.82988 1.85667 3.41623 3.44885 1.83327 3.54005 3.93233 1.83588 1.84368 3.73448 1.85022 1.83279 1.82943 1.84522 1.82894 1.85947 1.85643 1.87971 1.95020 1.92281 1.94531 1.90789 1.89405 1.96048 2.09183 1.85508 1.77077 1.86993 1.90573 2.89023 1.79643 1.54281 1.97143 2.85811 1.81144 1.67167 1.81748 1.78161 1.59040 2.11660 2.57083 1.82584 1.78446 1.62655 2.75870 1.74980 1.58961 1.82232 2.62368 1.81935 1.79464 1.83551 1.61667 1.86301 1.78621 2.76005 1.70437 1.70645 1.81168 3.10161 2.85716 2.93410 2.92663 2.86984 3.01263 3.18667 3.20387 2.99649 3.01692 -2.87981 -0.81868 1.27687 1.40840 -0.66682 -2.83509 -0.66608 -2.74130 1.37361 -2.79585 1.41211 -0.75616 -0.31190 -0.26995 1.55186 2.03353 -2.42785 -2.25751 -0.43570 1.24656 -0.92255 -2.89281 -0.85287 1.24648 -3.13232 -1.52111 0.61438 0.40878 -1.47675 2.10630 0.22077 1.58038 -0.12486 -0.24140 -1.94664 -1.28778 0.53805 0.48977 2.31561 0.61566 -1.20277 -0.97267 -2.79111 1.30995 -0.66569 0.43452 -1.36959 0.00408 -1.72076 -0.88087 0.92614 0.81639 -1.02850 -0.64250 1.11814 -0.35364 1.45670 -1.07316 0.61274 0.00001 -0.00001 -0.00001 -0.00003 0.00000 -0.00000 0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00003 0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00002 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00000 0.00001 0.00002 -0.00000 0.00003 -0.00005 -0.00071 -0.00001 0.00003 0.00006 0.00009 -0.00001 0.00001 0.00000 0.00003 -0.00001 -0.00000 -0.00009 -0.00000 0.00001 0.00001 -0.00019 0.00001 -0.00013 -0.00023 0.00002 0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00004 0.00003 0.00001 -0.00002 0.00002 -0.00002 -0.00003 0.00003 0.00013 -0.00012 0.00005 -0.00004 0.00009 -0.00015 -0.00026 0.00001 0.00012 0.00005 -0.00002 -0.00004 -0.00002 -0.00006 0.00014 0.00004 0.00022 0.00046 0.00004 -0.00007 0.00004 0.00005 -0.00001 -0.00001 0.00001 -0.00002 0.00005 0.00000 0.00009 0.00009 -0.00003 -0.00005 0.00002 -0.00007 0.00000 -0.00003 0.00008 -0.00008 0.00012 0.00007 0.00006 0.00004 -0.00001 -0.00006 -0.00005 0.00016 0.00011 0.00032 0.00014 0.00009 0.00029 0.00016 0.00011 0.00032 -0.00118 -0.00002 0.00001 0.00003 0.00006 -0.00005 -0.00003 0.00041 0.00037 0.00025 0.00001 0.00009 0.00013 -0.00026 -0.00030 -0.00006 -0.00006 0.00008 0.00007 0.00000 -0.00009 -0.00004 -0.00013 0.00005 0.00004 -0.00000 -0.00001 0.00013 0.00017 0.00020 0.00025 -0.00021 -0.00007 0.00000 0.00002 -0.00017 -0.00009 -0.00049 -0.00037 0.00142 0.00122 -0.00009 -0.00006 -0.00001 -0.00001 0.00018 0.00017 0.00002 -0.00002 0.00001 -0.00006 -0.00011 0.00000 0.00035 -0.00006 -0.00016 -0.00001 -0.00004 -0.00003 0.00008 -0.00000 -0.00000 0.00009 -0.00001 0.00000 0.00005 -0.00026 0.00000 -0.00004 -0.00016 0.00001 -0.00002 0.00007 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 -0.00002 0.00003 0.00002 -0.00007 -0.00001 0.00007 -0.00006 0.00004 0.00000 -0.00004 -0.00004 -0.00002 0.00010 -0.00010 -0.00010 -0.00000 -0.00001 0.00009 -0.00001 -0.00008 0.00001 0.00011 -0.00007 0.00000 0.00012 0.00004 0.00010 0.00001 0.00003 0.00002 0.00005 0.00001 0.00002 0.00000 0.00006 0.00001 -0.00011 0.00005 -0.00013 0.00002 -0.00008 0.00003 -0.00001 -0.00003 0.00008 0.00015 0.00012 -0.00011 -0.00001 0.00007 0.00009 0.00004 0.00007 0.00002 -0.00008 -0.00002 0.00003 -0.00008 -0.00001 0.00002 -0.00009 -0.00002 -0.00031 -0.00004 0.00000 0.00001 0.00005 0.00002 0.00006 -0.00076 -0.00083 -0.00083 0.00003 -0.00001 0.00002 0.00085 0.00083 -0.00003 -0.00007 -0.00002 -0.00006 0.00005 0.00001 0.00004 -0.00000 -0.00020 -0.00018 -0.00026 -0.00025 -0.00006 -0.00007 -0.00009 -0.00011 -0.00017 -0.00009 0.00024 0.00023 -0.00003 0.00007 -0.00005 -0.00002 0.00025 0.00030 0.00001 0.00012 -0.00014 -0.00013 -0.00006 -0.00004 0.00003 -0.00002 0.00004 -0.00011 -0.00081 -0.00001 0.00038 0.00001 -0.00007 -0.00002 -0.00003 -0.00003 0.00010 -0.00001 -0.00000 -0.00000 -0.00002 0.00001 0.00005 -0.00045 0.00001 -0.00018 -0.00039 0.00003 -0.00001 0.00007 -0.00001 -0.00002 -0.00002 0.00000 -0.00002 -0.00000 -0.00003 -0.00003 0.00002 -0.00006 0.00006 0.00003 -0.00009 0.00001 0.00005 -0.00009 0.00008 0.00014 -0.00016 0.00001 -0.00006 0.00019 -0.00025 -0.00036 0.00000 0.00012 0.00013 -0.00003 -0.00012 -0.00002 0.00004 0.00007 0.00004 0.00034 0.00050 0.00014 -0.00006 0.00007 0.00007 0.00005 -0.00000 0.00002 -0.00002 0.00011 0.00001 -0.00002 0.00014 -0.00016 -0.00003 -0.00007 -0.00004 -0.00001 -0.00007 0.00017 0.00006 0.00024 -0.00004 0.00005 0.00011 0.00008 -0.00002 0.00001 0.00018 0.00003 0.00030 0.00016 0.00001 0.00028 0.00018 0.00003 0.00030 -0.00149 -0.00006 0.00001 0.00005 0.00011 -0.00003 0.00003 -0.00035 -0.00046 -0.00059 0.00004 0.00008 0.00015 0.00059 0.00053 -0.00010 -0.00013 0.00005 0.00002 0.00005 -0.00008 -0.00000 -0.00013 -0.00015 -0.00014 -0.00027 -0.00026 0.00007 0.00010 0.00011 0.00014 -0.00038 -0.00016 0.00024 0.00025 -0.00020 -0.00002 -0.00053 -0.00038 0.00168 0.00152 -0.00008 0.00006 -0.00015 -0.00013 0.00012 0.00013 2.74170 2.71139 2.65653 2.71737 3.54553 1.85584 3.44320 3.38710 3.39114 1.82133 1.84979 1.86157 3.39438 1.85839 1.81936 3.62553 1.82986 1.85668 3.41628 3.44839 1.83328 3.53987 3.93194 1.83590 1.84367 3.73455 1.85021 1.83277 1.82941 1.84523 1.82892 1.85947 1.85640 1.87968 1.95022 1.92275 1.94537 1.90791 1.89396 1.96049 2.09188 1.85499 1.77084 1.87007 1.90557 2.89024 1.79637 1.54300 1.97118 2.85775 1.81145 1.67178 1.81762 1.78158 1.59028 2.11659 2.57088 1.82591 1.78451 1.62690 2.75920 1.74995 1.58955 1.82239 2.62375 1.81939 1.79464 1.83553 1.61665 1.86312 1.78622 2.76002 1.70451 1.70629 1.81166 3.10154 2.85712 2.93410 2.92656 2.87001 3.01269 3.18690 3.20383 2.99654 3.01703 -2.87973 -0.81870 1.27688 1.40858 -0.66679 -2.83479 -0.66592 -2.74129 1.37389 -2.79567 1.41214 -0.75586 -0.31339 -0.27000 1.55187 2.03357 -2.42774 -2.25754 -0.43567 1.24621 -0.92301 -2.89340 -0.85283 1.24655 -3.13217 -1.52052 0.61492 0.40868 -1.47688 2.10635 0.22079 1.58043 -0.12494 -0.24140 -1.94678 -1.28793 0.53792 0.48950 2.31535 0.61574 -1.20267 -0.97256 -2.79097 1.30957 -0.66585 0.43477 -1.36934 0.00388 -1.72078 -0.88141 0.92575 0.81806 -1.02698 -0.64257 1.11820 -0.35379 1.45657 -1.07303 0.61287 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000008 0.000828 0.000257 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.787951e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 2 5 5 5 6 7 8 9 9 10 10 10 12 12 12 15 16 16 17 18 20 21 22 22 25 25 28 28 2 3 4 5 19 6 8 11 20 18 16 20 28 11 14 27 13 15 30 22 17 23 18 19 21 25 23 24 26 27 29 30 1.4508 1.4348 1.4058 1.438 1.8766 0.9821 1.8219 1.7924 1.7946 0.9638 0.9789 0.9851 1.7962 0.9834 0.9628 1.9186 0.9683 0.9825 1.8078 1.8251 0.9701 1.8733 2.0809 0.9715 0.9756 1.9762 0.9791 0.9699 0.9681 0.9765 0.9678 0.984 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 2 2 2 3 3 4 1 1 1 1 6 6 8 5 11 11 14 5 13 13 15 8 8 17 16 7 7 17 2 6 6 9 20 15 15 23 21 21 26 10 9 9 29 1 1 1 1 1 1 2 5 5 5 5 5 5 8 10 10 10 11 12 12 12 16 16 16 17 18 18 18 19 20 20 20 21 22 22 22 25 25 25 27 28 28 28 3 4 5 4 5 5 19 6 8 11 8 11 11 16 14 27 27 10 15 30 30 17 23 23 18 17 19 19 18 9 21 21 25 23 24 24 26 27 27 25 29 30 30 106.3658 107.6992 111.7381 110.1691 111.458 109.3138 108.5209 112.3271 119.8533 106.2885 101.4575 107.1393 109.1904 165.5982 102.9281 88.3965 112.9546 163.7577 103.7881 95.7796 104.1342 102.079 91.1233 121.2725 147.2978 104.6129 102.2422 93.1947 158.062 100.2562 91.0777 104.4113 150.326 104.241 102.8256 105.1667 92.6284 106.7427 102.3424 158.139 97.653 97.7727 103.8017 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A44 A45 A46 A47 A48 A49 A50 A51 A52 5 20 12 16 12 5 20 12 16 6 9 15 23 30 6 9 15 23 20 28 22 22 28 20 28 22 22 3 1 1 2 1 3 1 1 2 -1 -1 -1 -1 -1 -2 -2 -2 -2 177.7089 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 163.703 168.1117 167.6834 164.4299 172.6108 182.5825 183.5682 171.6864 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 3 4 5 2 2 2 3 3 3 4 4 4 1 1 1 8 8 11 11 1 6 11 1 6 8 5 5 13 13 30 30 13 13 15 15 8 8 17 17 6 6 21 21 14 27 11 14 8 23 16 16 7 17 6 9 20 20 21 1 1 1 1 1 1 1 1 1 1 1 1 2 5 5 5 5 5 5 5 5 5 5 5 5 8 8 12 12 12 12 12 12 12 12 16 16 16 16 20 20 20 20 10 10 10 10 16 16 17 17 18 18 20 20 21 21 25 2 2 2 5 5 5 5 5 5 5 5 5 19 20 20 20 20 20 20 8 8 8 11 11 11 16 16 22 22 22 22 28 28 28 28 22 22 22 22 28 28 28 28 11 11 27 27 17 17 18 18 19 19 21 21 25 25 27 19 19 19 6 8 11 6 8 11 6 8 11 18 9 21 9 21 9 21 16 16 16 10 10 10 17 23 23 24 23 24 9 29 9 29 15 24 15 24 29 30 29 30 5 5 25 25 18 18 7 19 2 2 25 25 26 27 10 -165.0012 -46.9069 73.159 80.6952 -38.2061 -162.4388 -38.1636 -157.065 78.7023 -160.1907 80.908 -43.3247 -17.8703 -15.4668 88.9152 116.5126 -139.1054 -129.3459 -24.9638 71.4225 -52.8584 -165.7459 -48.8661 71.4178 -179.4688 -87.1531 35.2017 23.4212 -84.6116 120.6821 12.6493 90.5491 -7.1541 -13.8312 -111.5343 -73.7846 30.8282 28.0618 132.6746 35.2749 -68.9139 -55.7301 -159.9189 75.0547 -38.1412 24.8964 -78.4717 0.2337 -98.592 -50.4704 53.0638 46.7757 -58.9285 -36.8123 64.0646 -20.2621 83.4628 -61.4873 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0344470965 0 0 0 0 0 0 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:-.572,-.9876,.4997;.6097,-1.0427,1.3156;-.3727,-1.9054,-.5606;-1.646,-1.3996,1.2912;-.8289,.344,.0156;-.26,.5918,-.7491;-1.1861,.0404,3.4946;-.6025,1.7873,1.1322;1.2879,.2756,-2.2072;-3.2999,.1346,-1.1904;-2.4894,.3719,-.6947;3.1938,.17,.5133;2.4823,-.2452,1.0114;-3.579,-.6749,-.7574;2.8743,1.0891,.3794;-.2292,2.462,1.7287;-.1059,1.9685,2.5508;-.284,.2657,3.7343;.227,-.2492,3.0982;.5811,.9576,-2.233;-.116,.5781,-2.7957;2.0043,2.6106,.0805;1.2791,2.6489,.7385;1.5612,2.4246,-.7542;-1.5673,-.6749,-3.2684;-1.17,-1.3725,-2.7396;-2.2833,-.3507,-2.6908;2.3981,-1.0448,-1.8009;1.7494,-1.6507,-1.4302;2.8191,-.6356,-1.0113; 0.000000 1.437082 0.000000 1.416469 2.286820 0.000000 1.396299 2.283871 2.303503 0.000000 1.439980 2.383887 2.366426 2.309797 0.000000 2.037471 2.773316 2.506868 3.170078 0.984720 0.000000 3.225381 3.024236 4.570798 2.672085 3.510472 4.378391 0.000000 2.846167 3.084168 4.068681 3.357125 1.838776 2.255125 2.995483 0.000000 3.518828 3.822096 3.197733 4.863398 3.070211 2.149946 6.219859 4.124414 0.000000 3.399610 4.790786 3.623086 3.353774 2.757571 3.105600 5.140666 3.924532 4.701216 0.000000 2.636518 3.955657 3.111979 2.791665 1.806266 2.240875 4.399848 2.983516 4.070002 0.979257 0.000000 3.939692 2.965100 4.263836 5.147032 4.057090 3.701401 5.299835 4.172599 3.323409 6.713570 5.813678 0.000000 3.184600 2.057972 3.657657 4.295772 3.507552 3.364554 4.439051 3.696174 3.472375 6.198893 5.292409 0.962623 0.000000 3.274113 4.688025 3.439886 2.908294 3.032917 3.552483 4.931171 4.300252 5.166397 0.959572 1.512237 6.942520 6.328676 0.000000 4.025381 3.247984 4.515900 5.239998 3.794861 3.368172 5.224062 3.625236 3.141535 6.441741 5.517006 0.982214 1.527520 6.785892 0.000000 3.677932 3.627322 4.933081 4.136485 2.789281 3.104448 3.146133 0.974863 4.751146 4.833954 3.917888 4.295029 3.898166 5.219334 3.651995 0.000000 3.628034 3.332502 4.975859 3.911879 3.096613 3.578826 2.403199 1.513853 5.239036 5.249905 4.331685 4.274830 3.737564 5.476649 3.790768 0.966698 0.000000 3.480796 2.891463 4.813248 3.255280 3.759229 4.495242 0.960211 3.031045 6.145920 5.776291 4.948828 4.741172 3.915051 5.649443 4.680572 2.974725 2.081356 0.000000 2.817041 1.988378 4.060707 2.845491 3.312046 3.968140 1.495994 2.949679 5.435850 5.565888 4.706494 3.957142 3.072635 5.434354 4.023779 3.071556 2.308490 0.964837 0.000000 3.546954 4.073674 3.450127 4.789162 2.724048 1.744490 6.063762 3.662482 0.982543 4.101998 3.483874 3.871511 3.948065 4.706244 3.478581 4.314439 4.937425 6.069188 5.477524 0.000000 3.676810 4.478460 3.351031 4.791129 2.909656 2.051710 6.403256 4.138481 1.551931 3.593203 3.176469 4.697896 4.682138 4.209207 4.391309 4.902180 5.524283 6.539561 5.961533 0.972874 0.000000 4.445240 4.100926 5.143517 5.556303 3.628888 3.144998 5.333004 2.929107 3.346588 5.990070 5.080031 2.749347 3.041509 6.532236 1.778006 2.779794 3.311741 4.907654 4.521513 3.179663 4.110833 0.000000 4.087480 3.795968 5.015758 5.025139 3.206054 2.968735 4.525203 2.106638 3.782906 5.568664 4.630419 3.140347 3.146108 6.073421 2.259784 1.813935 2.380213 4.134897 3.882541 3.489629 4.327212 0.980000 0.000000 4.214945 4.148734 4.746184 5.393926 3.260984 2.583793 5.593277 2.940539 2.608486 5.391209 4.541478 3.058594 3.330677 6.002399 2.189231 3.061374 3.729676 5.311522 4.875513 2.302031 3.223312 0.963185 1.535666 0.000000 3.909853 5.088019 3.205191 4.617476 3.516793 3.108160 6.811368 5.134057 3.190853 2.824014 2.927436 6.138661 5.907666 3.217449 6.012144 6.049904 6.556383 7.181139 6.628298 2.890144 1.974875 5.896323 5.933409 5.071075 0.000000 3.316429 4.440806 2.380677 4.058854 3.263960 2.940856 6.392266 5.029578 3.006745 3.034384 2.994163 5.657122 5.355348 3.196680 5.669518 5.962654 6.346831 6.736400 6.106793 2.958420 2.217894 5.821878 5.853777 5.081220 0.961276 0.000000 3.676088 4.989990 3.256555 4.166879 3.149996 2.958445 6.294138 4.691662 3.657744 1.876247 2.132885 6.366770 6.035582 2.349959 6.172496 5.626950 6.131417 6.757142 6.310698 3.182127 2.360310 5.901986 5.783496 5.121819 0.975318 1.511838 0.000000 3.757286 3.593158 3.155318 5.103031 3.954940 3.293987 6.485817 5.062330 1.772299 5.850679 5.207499 2.732098 2.924936 6.078695 3.087700 5.626534 5.855518 6.288775 5.417307 2.738209 3.153379 4.130001 4.619976 3.719182 4.244361 3.703999 4.815452 0.000000 3.090832 3.034469 2.307499 4.358631 3.566062 3.087187 5.977492 4.890501 2.127734 5.361021 4.753897 3.029529 2.910951 5.458628 3.470744 5.550434 5.691139 5.871869 4.978747 2.968615 3.211204 4.528338 4.838476 4.135203 3.915604 3.211711 4.420614 0.961868 0.000000 3.729168 3.234465 3.464591 5.081556 3.914341 3.325129 6.066430 4.708751 2.145989 6.169917 5.412564 1.764541 2.087326 6.403252 2.216166 5.137555 5.293909 5.741237 4.874004 3.006594 3.643053 3.520465 4.027555 3.318546 4.933260 4.409454 5.379269 0.984006 1.533026 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:-.2475,-.9097,-.8814;1.0046,-.4691,-1.4321;-1.264,-.2364,-1.6024;-.3395,-2.2856,-1.1006;-.3327,-.6525,.5329;-.5438,.2865,.7411;2.0905,-3.0533,-.2967;1.1257,-.9552,1.6111;-.9528,2.3422,.2629;-2.6659,-1.9144,1.2864;-1.768,-1.5387,1.1786;2.1566,2.2113,-.9031;2.0293,1.2972,-1.1767;-2.7394,-2.4982,.5284;2.1777,2.1566,.0774;2.009,-.9294,2.0229;2.5567,-1.3865,1.3706;2.8339,-2.4536,-.3948;2.4457,-1.7352,-.9087;-1.1316,1.8859,1.1145;-2.0668,1.6217,1.0682;1.9696,1.8423,1.815;2.1062,.8801,1.9407;1.021,1.9666,1.9263;-3.6185,.5945,.4073;-3.2185,.5033,-.462;-3.4474,-.2756,.8134;-.4671,2.8083,-1.3766;-.7216,1.9956,-1.8236;.5066,2.7223,-1.2638; 0.4929938 0.4346816 0.3441977 -24.53042 -24.52675 -24.52173 -19.02855 -19.02171 -19.01780 -19.01253 -19.01194 -19.01057 -19.00739 -19.00609 -18.99664 -6.73358 -1.08293 -1.03825 -1.03715 -0.92182 -0.92066 -0.91504 -0.90797 -0.90501 -0.90201 -0.89393 -0.88873 -0.87785 -0.45890 -0.43545 -0.43225 -0.42874 -0.42367 -0.42234 -0.42069 -0.41897 -0.41288 -0.40956 -0.38647 -0.37863 -0.32847 -0.31626 -0.31284 -0.30374 -0.30239 -0.30133 -0.29819 -0.29382 -0.28854 -0.28286 -0.27547 -0.26625 -0.26368 -0.25488 -0.24183 -0.22160 -0.21986 -0.21754 -0.21314 -0.21194 -0.20560 -0.20477 -0.19946 -0.19740 0.09008 0.10983 0.11632 0.13087 0.16520 0.17380 0.18212 0.18378 0.19030 0.21520 0.21711 0.22443 0.22767 0.23694 0.23893 0.24232 0.24647 0.25137 0.25519 0.26284 0.26980 0.27358 0.28455 0.28666 0.28967 0.29763 0.30294 0.30511 0.30934 0.31527 0.32168 0.32454 0.32838 0.33667 0.34040 0.34345 0.34815 0.34957 0.35944 0.36007 0.36650 0.36683 0.37341 0.37723 0.38054 0.38705 0.39788 0.40049 0.40637 0.40785 0.41329 0.42639 0.43149 0.43817 0.44270 0.45620 0.47160 0.47751 0.49683 0.50459 0.52032 0.53212 0.53911 0.54627 0.55377 0.56839 0.58859 0.59800 0.60261 0.61286 0.61913 0.62885 0.63695 0.63957 0.64680 0.65164 0.66111 0.66910 0.67723 0.67997 0.68901 0.70000 0.70883 0.72635 0.73402 0.73730 0.74915 0.75982 0.76808 0.77514 0.79083 0.79762 0.84574 0.90348 1.05141 1.06080 1.06453 1.07183 1.07984 1.08726 1.09178 1.09547 1.10248 1.10907 1.11192 1.12085 1.12473 1.13299 1.13591 1.14703 1.15155 1.15739 1.16969 1.17764 1.18275 1.20734 1.21112 1.21942 1.22742 1.24361 1.24986 1.32646 1.33784 1.34479 1.35021 1.36067 1.37647 1.38927 1.39763 1.40716 1.42459 1.43408 1.44154 1.45035 1.46276 1.47214 1.47666 1.48307 1.49646 1.50633 1.51040 1.51699 1.52766 1.52940 1.54277 1.54514 1.55769 1.56399 1.57339 1.58936 1.60276 1.61172 1.62191 1.62879 1.64698 1.65276 1.66007 1.68147 1.69635 1.71270 1.72267 1.72493 1.74959 1.75711 1.76844 1.78072 1.79220 1.81398 1.82159 1.84333 1.85443 1.86242 1.86393 1.88652 1.92074 1.92740 1.94296 1.97136 2.12945 2.13088 2.15501 2.17546 2.17937 2.22009 2.22940 2.27170 2.27913 2.30895 2.32447 2.34431 2.36524 2.38494 2.42086 2.42884 2.44297 2.47838 2.48536 2.53207 2.54515 2.57420 2.58749 2.62480 2.67345 2.69839 2.74609 2.76434 2.78253 2.78924 2.79330 2.81076 2.83645 2.84830 2.86657 2.87978 2.88858 2.91971 2.93879 3.01700 3.18781 3.19529 3.20878 3.21150 3.22098 3.22916 3.22989 3.24144 3.24364 3.24667 3.24890 3.25924 3.27597 3.28372 3.29083 3.29753 3.31742 3.33078 3.36877 3.43030 3.44465 3.45243 3.46063 3.46613 3.47386 3.47909 3.48859 3.66675 3.78711 3.79164 3.82143 3.83461 3.84309 3.85357 3.85924 3.88085 3.90278 3.92381 3.92924 3.93611 3.96011 3.96810 3.99503 3.99643 4.01413 4.01718 4.02529 4.02743 4.03646 4.04827 4.05460 4.07537 4.09225 4.10474 4.22498 4.35215 4.36956 4.49389 4.77999 4.78718 5.11738 5.12862 5.14176 5.14465 5.15416 5.16095 5.16967 5.20141 5.38378 5.45296 5.48724 5.49666 5.51472 5.52775 5.54314 5.54586 5.57059 5.57890 5.71105 5.75447 5.76727 5.77949 5.78479 5.79605 5.80736 5.82387 5.84632 6.46719 6.48388 6.50539 6.53620 6.55368 6.58278 6.63127 6.74145 6.75171 14.71413 49.98945 49.99626 50.01704 50.02670 50.02949 50.04159 50.05704 50.06192 50.12038 66.96356 66.97197 66.98984 1-A. -1.2607 -2.3501 -1.4216 3.0222 -119.8604 -110.3420 -103.9554 0.8666 1.3754 2.0057 -8.4745 1.0440 7.4305 0.8666 1.3754 2.0057 6.6626 -61.4509 -32.5962 -24.7741 -13.2653 -33.4679 -12.7748 0.4202 6.1273 -8.5905 -2416.1449 -1728.5670 -941.5268 91.5741 84.3912 11.5991 56.6626 -43.2809 24.7464 -737.0896 -550.9674 -509.3704 12.3492 26.2114 -33.4890 0 0 0 0 0 0 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:-.5254,-.9811,.4576;.6254,-1.0341,1.3395;-.2334,-1.8565,-.6412;-1.6362,-1.4579,1.1752;-.7898,.3586,.0069;-.2082,.6229,-.739;-1.2788,-.0592,3.4383;-.5711,1.7599,1.1504;1.3639,.3215,-2.2417;-3.305,.1332,-1.0827;-2.4727,.3586,-.6099;3.1187,.1486,.5401;2.3723,-.2397,1.0194;-3.6337,-.6259,-.5901;2.8288,1.0704,.3625;-.2157,2.4608,1.7341;-.1333,1.9964,2.5819;-.3773,.2188,3.6358;.1418,-.2954,2.9955;.6829,1.0333,-2.2417;-.0409,.6768,-2.7902;1.9538,2.6101,-.0789;1.2626,2.6999,.6087;1.4775,2.363,-.8868;-1.4599,-.6631,-3.1009;-1.0565,-1.2973,-2.4907;-2.244,-.3633,-2.6021;2.3646,-1.1046,-1.8045;1.6571,-1.6485,-1.4298;2.8077,-.7193,-1.015; 0.000000 1.450830 0.000000 1.434819 2.310133 0.000000 1.405756 2.306765 2.329324 0.000000 1.438031 2.391286 2.374077 2.319761 0.000000 2.026183 2.785817 2.481483 3.167560 0.982075 0.000000 3.209677 2.996821 4.578705 2.684316 3.491166 4.365920 0.000000 2.827609 3.045276 4.049954 3.389621 1.821860 2.234830 3.007367 0.000000 3.542937 3.899718 3.139589 4.882856 3.113820 2.195541 6.276180 4.161678 0.000000 3.367523 4.762085 3.686253 3.227213 2.750334 3.154089 4.958039 3.886856 4.814345 0.000000 2.593523 3.916364 3.149960 2.680747 1.792371 2.283537 4.241216 2.945934 4.169412 0.983425 0.000000 3.816117 2.873086 4.080742 5.058976 3.950284 3.595729 5.270699 4.072248 3.293479 6.625538 5.712300 0.000000 3.043431 1.945613 3.487337 4.192439 3.373803 3.239699 4.383354 3.560827 3.459288 6.065529 5.146597 0.968328 0.000000 3.299284 4.693583 3.616486 2.792638 3.068156 3.649107 4.700525 4.254575 5.348083 0.962763 1.522396 6.890017 6.229983 0.000000 3.933007 3.199787 4.353295 5.195089 3.705023 3.261405 5.254368 3.557423 3.080267 6.371062 5.436718 0.982506 1.535080 6.748987 0.000000 3.684042 3.616254 4.927584 4.205510 2.780660 3.081282 3.222491 0.978882 4.783171 4.784999 3.873954 4.229671 3.808094 5.158734 3.617104 0.000000 3.678667 3.362068 5.024282 4.021210 3.121605 3.594575 2.504210 1.515518 5.321114 5.192412 4.282872 4.261369 3.704085 5.402911 3.815434 0.970125 0.000000 3.400397 2.801412 4.755989 3.232723 3.654952 4.396675 0.963819 2.930789 6.130785 5.553658 4.736682 4.670122 3.823057 5.401483 4.660309 2.944278 2.080900 0.000000 2.712273 1.876644 3.975273 2.797510 3.198042 3.861653 1.506606 2.852496 5.413109 5.356866 4.501369 3.884322 2.980442 5.217315 4.002240 3.052096 2.345056 0.971504 0.000000 3.578240 4.135476 3.428157 4.822813 2.771275 1.794551 6.107659 3.688743 0.985118 4.249344 3.616038 3.801821 3.887130 4.910588 3.374572 4.318835 4.986094 6.027582 5.430099 0.000000 3.678485 4.519426 3.327604 4.777692 2.912998 2.058674 6.392783 4.121009 1.549428 3.723627 3.281543 4.620891 4.601861 4.409724 4.281271 4.866492 5.532611 6.451030 5.869619 0.975636 0.000000 4.396717 4.129968 5.005032 5.568627 3.550191 3.009792 5.472227 2.934150 3.203566 5.898996 4.994512 2.792618 3.082677 6.477163 1.825051 2.831327 3.436987 4.995110 4.601849 2.962939 3.881698 0.000000 4.095060 3.857814 4.955858 5.100116 3.171104 2.879787 4.698697 2.130590 3.713634 5.505613 4.573701 3.155734 3.168844 6.039188 2.273454 1.873313 2.517389 4.243627 3.990580 3.352296 4.164628 0.979094 0.000000 4.123369 4.150037 4.559787 5.342895 3.155451 2.427196 5.671913 2.951423 2.452753 5.280447 4.438287 3.103683 3.347943 5.928434 2.248848 3.121878 3.842073 5.337764 4.891156 2.057932 2.961698 0.969873 1.547954 0.000000 3.692839 4.919654 2.996477 4.352940 3.339340 2.966325 6.569502 4.973413 3.111580 2.848089 2.876603 5.905853 5.642931 3.321293 5.778651 5.889334 6.413088 6.879866 6.313997 2.864895 1.976199 5.612451 5.699330 4.763163 0.000000 3.012386 4.191485 2.100287 3.714978 3.008514 2.734100 6.060968 4.779134 2.922536 3.014045 2.878406 5.358058 5.019651 3.271864 5.370502 5.716595 6.118244 6.347744 5.704233 2.918762 2.240096 5.490573 5.564321 4.731947 0.968093 0.000000 3.563234 4.921294 3.180776 3.979426 3.072860 2.930532 6.124563 4.624719 3.689983 1.918551 2.131283 6.236460 5.868668 2.459371 6.047887 5.558069 6.074326 6.537154 6.085185 3.262960 2.443479 5.729645 5.655781 4.921805 0.976451 1.514854 0.000000 3.672123 3.593698 2.944223 5.000985 3.920766 3.277033 6.469442 5.055238 1.796175 5.847873 5.193050 2.763403 2.953455 6.138707 3.105183 5.647312 5.924288 6.234256 5.351216 2.754973 3.151404 4.116468 4.638097 3.695035 4.062300 3.494565 4.735455 0.000000 2.961603 3.018441 2.058992 4.203374 3.475626 3.019258 5.902824 4.820753 2.150804 5.283716 4.664374 3.040754 2.914613 5.453790 3.460852 5.513989 5.708353 5.769360 4.869303 2.966510 3.184461 4.477516 4.818624 4.052023 3.671430 2.934753 4.271363 0.967832 0.000000 3.653312 3.225703 3.268250 5.009054 3.892063 3.312618 6.079978 4.717162 2.161607 6.172260 5.404529 1.807792 2.135026 6.456105 2.258514 5.177984 5.381692 5.714312 4.834278 3.015173 3.635261 3.562296 4.088303 3.359504 4.750458 4.176631 5.307095 0.983991 1.536009 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:-.2593,-.8687,-.8704;1.0153,-.4833,-1.4463;-1.2608,-.1043,-1.5569;-.4426,-2.2404,-1.1173;-.2966,-.6315,.5475;-.4848,.3077,.7638;1.9864,-3.1073,-.3728;1.1859,-.9458,1.5588;-.9362,2.4059,.3007;-2.5432,-2.0159,1.3223;-1.661,-1.6039,1.1841;2.0988,2.1307,-.9483;1.9504,1.2015,-1.177;-2.5877,-2.6709,.6181;2.12,2.1296,.034;2.0655,-.9144,1.9871;2.6139,-1.4133,1.3614;2.7076,-2.4704,-.4286;2.3055,-1.7481,-.9391;-1.0525,1.9605,1.1717;-1.9813,1.662,1.1697;1.8375,1.9029,1.8227;2.0425,.9588,1.9812;.8728,1.9693,1.8984;-3.4218,.5377,.4172;-2.9482,.4116,-.4177;-3.3418,-.3403,.8371;-.5527,2.7502,-1.4199;-.815,1.8929,-1.7845;.427,2.6869,-1.3531; 0.4910912 0.4552704 0.3584428 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 401 401 401 401 401 MxSgAt= 30 MxSgA2= 30. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 388 RedAO= T EigKep= 1.39D-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= 401 401 401 401 401 MxSgAt= 30 MxSgA2= 30. 1 -4.95986789e-01 -9.24616396e-01 -5.59318191e-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 -0.000207847 0.003271175 -0.001509538 0.008181646 0.002393485 0.005399009 0.002168596 -0.003727910 -0.008427513 -0.007897981 -0.001762881 0.005209718 -0.001250900 0.004347255 -0.000974947 -0.000089571 -0.000948710 0.001199166 -0.004218506 -0.001725435 -0.000525977 -0.001766283 -0.004070013 -0.002726815 0.001493859 -0.001027043 -0.001565903 -0.001419340 0.001127020 -0.003836286 0.003966139 0.000747543 0.003163471 0.003186615 -0.000254058 -0.001934259 -0.004429809 -0.002542733 0.003057134 -0.002017496 -0.002628441 0.002094619 0.000072948 0.001986779 0.000854389 0.001827492 0.003812256 -0.000304316 -0.000140440 -0.001288004 0.004220328 0.001131240 0.004484580 0.001713548 0.003030483 -0.003925065 -0.004037436 0.000884487 0.003362793 0.001969929 -0.001151027 -0.000324402 -0.002337252 0.003125783 0.000116803 0.000443009 -0.001949995 0.001224019 0.001474287 -0.002474018 -0.000594041 -0.004394753 0.001645693 0.002772536 -0.003075187 0.001946234 -0.003862937 0.003206502 -0.002960648 0.001010669 0.001332718 0.000800055 0.001480763 -0.002851049 -0.003547192 -0.003397259 0.001981485 0.002059784 -0.000058745 0.001181918 0.008427513 0.002910407 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1012.49888879095 -1012.49888961927 -0.000000828320 -1012.49888962072 -0.000000001448 -1012.49888962794 -0.000000007215 -1012.49888962813 -0.000000000196 -1012.49888962811 0.000000000026 -1012.49888963 6 1.009390541007e+03 -4.599693734917e+03 1.486419791975e+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) PT25678.900S Tue Aug 1 18:46:17 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 0.979125 -0.479352 -0.435395 -0.435802 -0.984355 0.461722 0.256440 0.315715 0.421629 -0.636096 0.350467 -0.666232 0.265004 0.254394 0.403145 -0.683655 0.342539 -0.565283 0.289166 -0.845953 0.377585 -0.683188 0.391366 0.293578 -0.608904 0.260093 0.379117 -0.668893 0.262686 0.389338 -1.00000 -24.53954 -24.53840 -24.53036 -19.02595 -19.02080 -19.01507 -19.01470 -19.00894 -19.00591 -19.00450 -19.00304 -19.00225 -6.74692 -1.08869 -1.04730 -1.04452 -0.91880 -0.91660 -0.91101 -0.90279 -0.90054 -0.89815 -0.89043 -0.88628 -0.88023 -0.46703 -0.43629 -0.43171 -0.42852 -0.42550 -0.41898 -0.41652 -0.41554 -0.40846 -0.40584 -0.39003 -0.38339 -0.33617 -0.32044 -0.31574 -0.30926 -0.30475 -0.30202 -0.29555 -0.29133 -0.28880 -0.28078 -0.27304 -0.26927 -0.26449 -0.26228 -0.24894 -0.22214 -0.21876 -0.21709 -0.21097 -0.20924 -0.20470 -0.20230 -0.19789 -0.19365 0.08983 0.11230 0.11789 0.13064 0.16957 0.17745 0.18384 0.18590 0.19319 0.21759 0.22001 0.22686 0.22996 0.23806 0.24164 0.24569 0.24843 0.25348 0.25687 0.26534 0.27282 0.27841 0.28638 0.28945 0.29631 0.30116 0.30603 0.30943 0.31188 0.31912 0.32102 0.32903 0.33249 0.33716 0.33927 0.34286 0.34643 0.34971 0.35641 0.36217 0.36503 0.36869 0.37380 0.37569 0.37681 0.38092 0.39228 0.39685 0.40111 0.40857 0.41081 0.42310 0.42876 0.43182 0.43963 0.44887 0.46414 0.47431 0.49210 0.49546 0.51645 0.52042 0.52922 0.54405 0.55854 0.57116 0.58230 0.59392 0.60847 0.61360 0.62195 0.63195 0.63923 0.64290 0.64669 0.65534 0.65873 0.66985 0.68066 0.68452 0.69229 0.69623 0.71516 0.72033 0.72934 0.74271 0.74452 0.75558 0.77132 0.77419 0.79175 0.80900 0.84313 0.89921 1.05495 1.05996 1.06257 1.06913 1.08053 1.08764 1.09236 1.10097 1.10559 1.11319 1.11870 1.12176 1.12850 1.13850 1.14267 1.15164 1.15777 1.16721 1.17105 1.18076 1.18937 1.20680 1.21124 1.21871 1.22930 1.24657 1.25322 1.32064 1.33450 1.34589 1.36614 1.36631 1.37097 1.37612 1.38366 1.40738 1.42168 1.42874 1.44410 1.45847 1.46144 1.46825 1.47803 1.48255 1.49972 1.50475 1.51616 1.52481 1.52725 1.53363 1.53805 1.55536 1.56387 1.56733 1.57212 1.59234 1.61177 1.61452 1.61606 1.61972 1.64545 1.65099 1.66419 1.68304 1.69763 1.70307 1.72504 1.72907 1.75521 1.75602 1.77324 1.77830 1.79693 1.82014 1.82444 1.85218 1.85432 1.86835 1.87798 1.89169 1.92902 1.94502 1.95748 1.97500 2.11547 2.15076 2.15679 2.20686 2.22523 2.23565 2.25614 2.27281 2.28099 2.31653 2.32377 2.32842 2.37898 2.38258 2.40661 2.41787 2.43854 2.46179 2.47750 2.50756 2.52602 2.56231 2.57845 2.59908 2.64909 2.69142 2.72778 2.76170 2.78060 2.78436 2.79782 2.81556 2.83823 2.84435 2.86098 2.87478 2.89234 2.91451 2.92736 3.02516 3.18239 3.20411 3.21158 3.21867 3.22155 3.22423 3.23407 3.23761 3.24667 3.24791 3.25266 3.26726 3.27573 3.28569 3.29577 3.30071 3.31561 3.32664 3.36742 3.42793 3.44275 3.44802 3.45534 3.45870 3.47162 3.47829 3.48653 3.65737 3.78998 3.79394 3.81819 3.83109 3.83565 3.84476 3.85910 3.88158 3.89891 3.91677 3.93044 3.93591 3.96066 3.96337 3.98340 4.00105 4.00890 4.01840 4.02166 4.02693 4.03271 4.04535 4.05905 4.07349 4.08766 4.09312 4.20085 4.32675 4.34255 4.46971 4.76452 4.77367 5.12615 5.13578 5.14221 5.14876 5.15221 5.16835 5.17561 5.20566 5.38540 5.44431 5.47917 5.49524 5.50729 5.52191 5.53230 5.55195 5.56170 5.58794 5.71248 5.74424 5.74954 5.76617 5.76898 5.78253 5.79957 5.81201 5.85493 6.46958 6.49169 6.51323 6.53386 6.55512 6.57731 6.65952 6.74880 6.75993 14.68352 49.98753 49.99247 50.01396 50.02783 50.02949 50.04455 50.04931 50.06227 50.11446 66.95629 66.96772 66.98359 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 0.966330 -0.462395 -0.434832 -0.430123 -0.956820 0.434870 0.255342 0.314245 0.401609 -0.640754 0.357513 -0.657007 0.265383 0.254765 0.385261 -0.669278 0.337068 -0.577848 0.290105 -0.806326 0.368412 -0.675690 0.364890 0.312388 -0.613123 0.270962 0.362977 -0.656217 0.268066 0.370225 -1.00000 -5.50236209e-01 -1.16153619e+00 -5.18679538e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3986 -2.9523 -1.3184 3.5228 -118.5991 -109.2123 -104.8530 0.6293 0.1789 2.5800 -7.7110 1.6758 6.0352 0.6293 0.1789 2.5800 4.1197 -65.6590 -32.2910 -23.7039 -11.7355 -25.4857 -13.2265 -2.7711 3.1960 -10.8300 -2204.1033 -1695.1372 -958.7840 77.7351 67.9376 16.5864 48.1275 -41.3276 28.3661 -701.8010 -529.1752 -522.1116 16.9917 16.4849 -33.9174 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1012.4988896 4.829E-9 1.37E-5 -0.9552768,3.8650128,-2.909736,-0.6106764,-2.5187471,-3.5094232 C01 [X(B1F3H17O9)] -1.0531314 -0.8257907 0.3604701 -0.000032947 0.000016971 -0.000029971 0.000014857 -0.000004838 0.000003796 -0.000001990 0.000008937 0.000007927 0.000008018 -0.000003380 -0.000002093 0.000013958 -0.000039849 0.000016558 -0.000006495 0.000002841 -0.000010704 0.000003535 0.000005992 0.000002000 0.000013054 0.000059072 0.000001531 -0.000021389 0.000026087 -0.000001921 0.000000185 -0.000005987 0.000006900 0.000006083 0.000006885 -0.000000089 -0.000005636 0.000010192 0.000003422 0.000007392 0.000004298 -0.000002026 0.000004139 -0.000002872 -0.000002963 0.000000759 0.000001124 -0.000001388 -0.000012334 -0.000029305 0.000007573 -0.000004760 -0.000008608 -0.000009894 0.000010354 -0.000001359 0.000013016 -0.000022150 -0.000002310 -0.000011167 0.000004028 -0.000035684 0.000006479 0.000019297 0.000007221 0.000005828 -0.000008885 -0.000013385 0.000000701 0.000006773 0.000000716 -0.000003847 0.000003980 0.000008107 0.000009877 -0.000001099 -0.000005472 0.000027488 -0.000007140 0.000003810 -0.000007995 0.000004163 -0.000001021 -0.000024921 0.000005547 -0.000015698 0.000010254 0.000006225 0.000002704 -0.000004241 -0.000007520 0.000004811 -0.000010128 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:-.5254,-.9811,.4576;.6254,-1.0341,1.3395;-.2334,-1.8565,-.6412;-1.6362,-1.4579,1.1752;-.7898,.3586,.0069;-.2082,.6229,-.739;-1.2788,-.0592,3.4383;-.5711,1.7599,1.1504;1.3639,.3215,-2.2417;-3.305,.1332,-1.0827;-2.4727,.3586,-.6099;3.1187,.1486,.5401;2.3723,-.2397,1.0194;-3.6337,-.6259,-.5901;2.8288,1.0704,.3625;-.2157,2.4608,1.7341;-.1333,1.9964,2.5819;-.3773,.2188,3.6358;.1418,-.2954,2.9955;.6829,1.0333,-2.2417;-.0409,.6768,-2.7902;1.9538,2.6101,-.0789;1.2626,2.6999,.6087;1.4775,2.363,-.8868;-1.4599,-.6631,-3.1009;-1.0565,-1.2973,-2.4907;-2.244,-.3633,-2.6021;2.3646,-1.1046,-1.8045;1.6571,-1.6485,-1.4298;2.8077,-.7193,-1.015; Gaussian 16 GINC-CIBELES2-183 LAMSABHI Optimization acidity/ CONF24 gas 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:-.5254,-.9811,.4576;.6254,-1.0341,1.3395;-.2334,-1.8565,-.6412;-1.6362,-1.4579,1.1752;-.7898,.3586,.0069;-.2082,.6229,-.739;-1.2788,-.0592,3.4383;-.5711,1.7599,1.1504;1.3639,.3215,-2.2417;-3.305,.1332,-1.0827;-2.4727,.3586,-.6099;3.1187,.1486,.5401;2.3723,-.2397,1.0194;-3.6337,-.6259,-.5901;2.8288,1.0704,.3625;-.2157,2.4608,1.7341;-.1333,1.9964,2.5819;-.3773,.2188,3.6358;.1418,-.2954,2.9955;.6829,1.0333,-2.2417;-.0409,.6768,-2.7902;1.9538,2.6101,-.0789;1.2626,2.6999,.6087;1.4775,2.363,-.8868;-1.4599,-.6631,-3.1009;-1.0565,-1.2973,-2.4907;-2.244,-.3633,-2.6021;2.3646,-1.1046,-1.8045;1.6571,-1.6485,-1.4298;2.8077,-.7193,-1.015; Optimization acidity/ CONF24 gas 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/gas/CONF24/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 2 5 5 5 6 7 8 9 9 10 10 10 12 12 12 15 16 16 17 18 20 21 22 22 25 25 28 28 2 3 4 5 19 6 8 11 20 18 16 20 28 11 14 27 13 15 30 22 17 23 18 19 21 25 23 24 26 27 29 30 1.4508 1.4348 1.4058 1.438 1.8766 0.9821 1.8219 1.7924 1.7946 0.9638 0.9789 0.9851 1.7962 0.9834 0.9628 1.9186 0.9683 0.9825 1.8078 1.8251 0.9701 1.8733 2.0809 0.9715 0.9756 1.9762 0.9791 0.9699 0.9681 0.9765 0.9678 0.984 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 2 2 2 3 3 4 1 1 1 1 6 6 8 5 11 11 14 5 13 13 15 8 8 17 16 7 7 17 2 6 6 9 20 15 15 23 21 21 26 10 9 9 29 1 1 1 1 1 1 2 5 5 5 5 5 5 8 10 10 10 11 12 12 12 16 16 16 17 18 18 18 19 20 20 20 21 22 22 22 25 25 25 27 28 28 28 3 4 5 4 5 5 19 6 8 11 8 11 11 16 14 27 27 10 15 30 30 17 23 23 18 17 19 19 18 9 21 21 25 23 24 24 26 27 27 25 29 30 30 106.3658 107.6992 111.7381 110.1691 111.458 109.3138 108.5209 112.3271 119.8533 106.2885 101.4575 107.1393 109.1904 165.5982 102.9281 88.3965 112.9546 163.7577 103.7881 95.7796 104.1342 102.079 91.1233 121.2725 147.2978 104.6129 102.2422 93.1947 158.062 100.2562 91.0777 104.4113 150.326 104.241 102.8256 105.1667 92.6284 106.7427 102.3424 158.139 97.653 97.7727 103.8017 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 5 20 12 16 12 5 20 12 16 12 6 9 15 23 30 6 9 15 23 30 20 28 22 22 28 20 28 22 22 28 3 1 1 2 1 3 1 1 2 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 177.7089 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 163.703 168.1117 167.6834 164.4299 172.6108 182.5825 183.5682 171.6864 172.8565 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 3 4 5 2 2 2 3 3 3 4 4 4 1 1 1 8 8 11 11 1 6 11 1 6 8 5 5 13 13 30 30 13 13 15 15 8 8 17 17 6 6 21 21 14 27 11 14 8 23 16 16 7 17 6 9 20 20 21 26 1 1 1 1 1 1 1 1 1 1 1 1 2 5 5 5 5 5 5 5 5 5 5 5 5 8 8 12 12 12 12 12 12 12 12 16 16 16 16 20 20 20 20 10 10 10 10 16 16 17 17 18 18 20 20 21 21 25 25 2 2 2 5 5 5 5 5 5 5 5 5 19 20 20 20 20 20 20 8 8 8 11 11 11 16 16 22 22 22 22 28 28 28 28 22 22 22 22 28 28 28 28 11 11 27 27 17 17 18 18 19 19 21 21 25 25 27 27 19 19 19 6 8 11 6 8 11 6 8 11 18 9 21 9 21 9 21 16 16 16 10 10 10 17 23 23 24 23 24 9 29 9 29 15 24 15 24 29 30 29 30 5 5 25 25 18 18 7 19 2 2 25 25 26 27 10 10 -165.0012 -46.9069 73.159 80.6952 -38.2061 -162.4388 -38.1636 -157.065 78.7023 -160.1907 80.908 -43.3247 -17.8703 -15.4668 88.9152 116.5126 -139.1054 -129.3459 -24.9638 71.4225 -52.8584 -165.7459 -48.8661 71.4178 -179.4688 -87.1531 35.2017 23.4212 -84.6116 120.6821 12.6493 90.5491 -7.1541 -13.8312 -111.5343 -73.7846 30.8282 28.0618 132.6746 35.2749 -68.9139 -55.7301 -159.9189 75.0547 -38.1412 24.8964 -78.4717 0.2337 -98.592 -50.4704 53.0638 46.7757 -58.9285 -36.8123 64.0646 -20.2621 83.4628 -61.4873 35.1074 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00022 0.00031 0.00037 0.00074 0.00105 0.00154 0.00221 0.00318 0.00333 0.00404 0.00517 0.00576 0.00628 0.00678 0.00686 0.00738 0.00847 0.00871 0.00935 0.00959 0.01025 0.01116 0.01129 0.01156 0.01198 0.01364 0.01469 0.01598 0.01667 0.01759 0.01804 0.01866 0.01918 0.01991 0.02036 0.02128 0.02220 0.02441 0.02546 0.02699 0.02951 0.03077 0.03339 0.03569 0.03672 0.04174 0.04623 0.04804 0.06146 0.06555 0.06782 0.07318 0.07596 0.07884 0.08188 0.09015 0.09221 0.09949 0.11184 0.13116 0.14655 0.17245 0.21016 0.25259 0.29827 0.37509 0.38627 0.43247 0.44301 0.45059 0.45361 0.46628 0.46958 0.47288 0.48433 0.48768 0.49777 0.50139 0.50897 0.51202 0.51521 0.53425 0.53761 0.57846 Angle between quadratic step and forces= 78.26 degrees. 1 2 3 0.00262452 0.00002206 0.00000000 0.00003273 0.00000603 0.00000603 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 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 2.74167 2.71142 2.65649 2.71749 3.54634 1.85585 3.44282 3.38709 3.39121 1.82135 1.84982 1.86160 3.39428 1.85840 1.81936 3.62554 1.82988 1.85667 3.41623 3.44885 1.83327 3.54005 3.93233 1.83588 1.84368 3.73448 1.85022 1.83279 1.82943 1.84522 1.82894 1.85947 1.85643 1.87971 1.95020 1.92281 1.94531 1.90789 1.89405 1.96048 2.09183 1.85508 1.77077 1.86993 1.90573 2.89023 1.79643 1.54281 1.97143 2.85811 1.81144 1.67167 1.81748 1.78161 1.59040 2.11660 2.57083 1.82584 1.78446 1.62655 2.75870 1.74980 1.58961 1.82232 2.62368 1.81935 1.79464 1.83551 1.61667 1.86301 1.78621 2.76005 1.70437 1.70645 1.81168 3.10161 2.85716 2.93410 2.92663 2.86984 3.01263 3.18667 3.20387 2.99649 3.01692 -2.87981 -0.81868 1.27687 1.40840 -0.66682 -2.83509 -0.66608 -2.74130 1.37361 -2.79585 1.41211 -0.75616 -0.31190 -0.26995 1.55186 2.03353 -2.42785 -2.25751 -0.43570 1.24656 -0.92255 -2.89281 -0.85287 1.24648 -3.13232 -1.52111 0.61438 0.40878 -1.47675 2.10630 0.22077 1.58038 -0.12486 -0.24140 -1.94664 -1.28778 0.53805 0.48977 2.31561 0.61566 -1.20277 -0.97267 -2.79111 1.30995 -0.66569 0.43452 -1.36959 0.00408 -1.72076 -0.88087 0.92614 0.81639 -1.02850 -0.64250 1.11814 -0.35364 1.45670 -1.07316 0.61274 0.00001 -0.00001 -0.00001 -0.00003 0.00000 -0.00000 0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00003 0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00002 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00033 0.00006 -0.00022 -0.00017 -0.00527 0.00001 0.00273 0.00047 -0.00040 -0.00012 -0.00019 -0.00008 0.00047 -0.00003 0.00003 0.00145 -0.00003 0.00002 0.00003 -0.00078 0.00011 -0.00039 -0.00537 0.00018 -0.00005 0.00038 0.00002 -0.00003 -0.00001 -0.00007 -0.00001 -0.00002 -0.00013 -0.00004 -0.00017 -0.00010 0.00006 0.00037 0.00082 -0.00021 0.00112 -0.00083 -0.00059 -0.00004 0.00051 -0.00139 -0.00033 0.00002 -0.00090 -0.00070 0.00011 0.00051 0.00010 0.00001 0.00005 -0.00246 0.00380 0.00031 0.00078 0.00039 0.00744 0.00066 0.00024 0.00001 -0.00025 -0.00029 0.00002 0.00001 -0.00032 0.00069 -0.00001 -0.00130 -0.00052 -0.00056 -0.00003 -0.00023 0.00014 0.00025 -0.00016 0.00015 0.00054 -0.00007 -0.00003 0.00047 0.00018 -0.00190 -0.00211 -0.00179 0.00119 0.00132 0.00052 0.00143 0.00156 0.00076 0.00128 0.00140 0.00060 -0.01173 -0.00061 -0.00052 -0.00002 0.00007 0.00043 0.00052 -0.00807 -0.00802 -0.00789 0.00528 0.00457 0.00411 0.01070 0.00817 -0.00002 0.00001 0.00059 0.00062 -0.00034 0.00024 -0.00058 0.00001 -0.00190 -0.00192 -0.00195 -0.00198 0.00005 0.00017 -0.00040 -0.00027 -0.00655 -0.00561 0.00330 0.00371 -0.00208 -0.00139 -0.00613 -0.00517 0.01485 0.01435 0.00012 0.00086 -0.00013 -0.00016 -0.00167 -0.00184 0.00033 0.00006 -0.00022 -0.00017 -0.00528 0.00001 0.00274 0.00046 -0.00040 -0.00012 -0.00018 -0.00008 0.00047 -0.00003 0.00003 0.00145 -0.00003 0.00002 0.00003 -0.00078 0.00012 -0.00039 -0.00537 0.00017 -0.00005 0.00038 0.00002 -0.00003 -0.00001 -0.00007 -0.00001 -0.00002 -0.00014 -0.00003 -0.00017 -0.00010 0.00007 0.00036 0.00081 -0.00021 0.00112 -0.00083 -0.00058 -0.00005 0.00051 -0.00138 -0.00032 0.00001 -0.00090 -0.00071 0.00011 0.00051 0.00010 0.00002 0.00004 -0.00246 0.00379 0.00031 0.00079 0.00034 0.00742 0.00066 0.00024 0.00001 -0.00025 -0.00029 0.00001 0.00001 -0.00032 0.00069 -0.00001 -0.00130 -0.00052 -0.00056 -0.00003 -0.00023 0.00014 0.00025 -0.00016 0.00015 0.00055 -0.00007 -0.00003 0.00046 0.00018 -0.00191 -0.00212 -0.00181 0.00119 0.00131 0.00052 0.00143 0.00155 0.00076 0.00127 0.00139 0.00060 -0.01173 -0.00061 -0.00052 -0.00002 0.00007 0.00043 0.00052 -0.00807 -0.00802 -0.00789 0.00528 0.00457 0.00411 0.01070 0.00818 -0.00002 0.00001 0.00059 0.00062 -0.00034 0.00024 -0.00058 0.00001 -0.00189 -0.00192 -0.00195 -0.00198 0.00005 0.00017 -0.00040 -0.00027 -0.00655 -0.00561 0.00330 0.00371 -0.00207 -0.00138 -0.00612 -0.00517 0.01485 0.01436 0.00012 0.00086 -0.00013 -0.00016 -0.00167 -0.00184 2.74200 2.71147 2.65628 2.71732 3.54107 1.85586 3.44555 3.38755 3.39081 1.82123 1.84964 1.86152 3.39475 1.85837 1.81939 3.62699 1.82984 1.85669 3.41626 3.44807 1.83339 3.53966 3.92696 1.83605 1.84363 3.73486 1.85024 1.83276 1.82942 1.84515 1.82892 1.85945 1.85630 1.87967 1.95002 1.92271 1.94538 1.90825 1.89486 1.96027 2.09295 1.85425 1.77018 1.86989 1.90624 2.88886 1.79611 1.54282 1.97053 2.85740 1.81155 1.67218 1.81758 1.78163 1.59045 2.11415 2.57462 1.82615 1.78525 1.62690 2.76613 1.75046 1.58985 1.82233 2.62343 1.81906 1.79466 1.83552 1.61635 1.86370 1.78620 2.75874 1.70385 1.70590 1.81165 3.10137 2.85729 2.93435 2.92647 2.86999 3.01317 3.18660 3.20384 2.99695 3.01710 -2.88173 -0.82080 1.27506 1.40959 -0.66551 -2.83457 -0.66465 -2.73975 1.37437 -2.79458 1.41350 -0.75556 -0.32362 -0.27056 1.55135 2.03351 -2.42777 -2.25709 -0.43518 1.23848 -0.93058 -2.90070 -0.84760 1.25105 -3.12821 -1.51041 0.62256 0.40876 -1.47674 2.10689 0.22139 1.58004 -0.12462 -0.24198 -1.94664 -1.28968 0.53614 0.48782 2.31363 0.61571 -1.20260 -0.97307 -2.79139 1.30340 -0.67130 0.43782 -1.36588 0.00201 -1.72213 -0.88699 0.92097 0.83124 -1.01414 -0.64238 1.11900 -0.35377 1.45654 -1.07483 0.61090 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000008 0.019081 0.002631 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.592193e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 401 A 388 A 388 604 401 61 61 1091.4199638842 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) -0.0354515764 0.000000 1.450830 0.000000 1.434819 2.310133 0.000000 1.405756 2.306765 2.329324 0.000000 1.438031 2.391286 2.374077 2.319761 0.000000 2.026183 2.785817 2.481483 3.167560 0.982075 0.000000 3.209677 2.996821 4.578705 2.684316 3.491166 4.365920 0.000000 2.827609 3.045276 4.049954 3.389621 1.821860 2.234830 3.007367 0.000000 3.542937 3.899718 3.139589 4.882856 3.113820 2.195541 6.276180 4.161678 0.000000 3.367523 4.762085 3.686253 3.227213 2.750334 3.154089 4.958039 3.886856 4.814345 0.000000 2.593523 3.916364 3.149960 2.680747 1.792371 2.283537 4.241216 2.945934 4.169412 0.983425 0.000000 3.816117 2.873086 4.080742 5.058976 3.950284 3.595729 5.270699 4.072248 3.293479 6.625538 5.712300 0.000000 3.043431 1.945613 3.487337 4.192439 3.373803 3.239699 4.383354 3.560827 3.459288 6.065529 5.146597 0.968328 0.000000 3.299284 4.693583 3.616486 2.792638 3.068156 3.649107 4.700525 4.254575 5.348083 0.962763 1.522396 6.890017 6.229983 0.000000 3.933007 3.199787 4.353295 5.195089 3.705023 3.261405 5.254368 3.557423 3.080267 6.371062 5.436718 0.982506 1.535080 6.748987 0.000000 3.684042 3.616254 4.927584 4.205510 2.780660 3.081282 3.222491 0.978882 4.783171 4.784999 3.873954 4.229671 3.808094 5.158734 3.617104 0.000000 3.678667 3.362068 5.024282 4.021210 3.121605 3.594575 2.504210 1.515518 5.321114 5.192412 4.282872 4.261369 3.704085 5.402911 3.815434 0.970125 0.000000 3.400397 2.801412 4.755989 3.232723 3.654952 4.396675 0.963819 2.930789 6.130785 5.553658 4.736682 4.670122 3.823057 5.401483 4.660309 2.944278 2.080900 0.000000 2.712273 1.876644 3.975273 2.797510 3.198042 3.861653 1.506606 2.852496 5.413109 5.356866 4.501369 3.884322 2.980442 5.217315 4.002240 3.052096 2.345056 0.971504 0.000000 3.578240 4.135476 3.428157 4.822813 2.771275 1.794551 6.107659 3.688743 0.985118 4.249344 3.616038 3.801821 3.887130 4.910588 3.374572 4.318835 4.986094 6.027582 5.430099 0.000000 3.678485 4.519426 3.327604 4.777692 2.912998 2.058674 6.392783 4.121009 1.549428 3.723627 3.281543 4.620891 4.601861 4.409724 4.281271 4.866492 5.532611 6.451030 5.869619 0.975636 0.000000 4.396717 4.129968 5.005032 5.568627 3.550191 3.009792 5.472227 2.934150 3.203566 5.898996 4.994512 2.792618 3.082677 6.477163 1.825051 2.831327 3.436987 4.995110 4.601849 2.962939 3.881698 0.000000 4.095060 3.857814 4.955858 5.100116 3.171104 2.879787 4.698697 2.130590 3.713634 5.505613 4.573701 3.155734 3.168844 6.039188 2.273454 1.873313 2.517389 4.243627 3.990580 3.352296 4.164628 0.979094 0.000000 4.123369 4.150037 4.559787 5.342895 3.155451 2.427196 5.671913 2.951423 2.452753 5.280447 4.438287 3.103683 3.347943 5.928434 2.248848 3.121878 3.842073 5.337764 4.891156 2.057932 2.961698 0.969873 1.547954 0.000000 3.692839 4.919654 2.996477 4.352940 3.339340 2.966325 6.569502 4.973413 3.111580 2.848089 2.876603 5.905853 5.642931 3.321293 5.778651 5.889334 6.413088 6.879866 6.313997 2.864895 1.976199 5.612451 5.699330 4.763163 0.000000 3.012386 4.191485 2.100287 3.714978 3.008514 2.734100 6.060968 4.779134 2.922536 3.014045 2.878406 5.358058 5.019651 3.271864 5.370502 5.716595 6.118244 6.347744 5.704233 2.918762 2.240096 5.490573 5.564321 4.731947 0.968093 0.000000 3.563234 4.921294 3.180776 3.979426 3.072860 2.930532 6.124563 4.624719 3.689983 1.918551 2.131283 6.236460 5.868668 2.459371 6.047887 5.558069 6.074326 6.537154 6.085185 3.262960 2.443479 5.729645 5.655781 4.921805 0.976451 1.514854 0.000000 3.672123 3.593698 2.944223 5.000985 3.920766 3.277033 6.469442 5.055238 1.796175 5.847873 5.193050 2.763403 2.953455 6.138707 3.105183 5.647312 5.924288 6.234256 5.351216 2.754973 3.151404 4.116468 4.638097 3.695035 4.062300 3.494565 4.735455 0.000000 2.961603 3.018441 2.058992 4.203374 3.475626 3.019258 5.902824 4.820753 2.150804 5.283716 4.664374 3.040754 2.914613 5.453790 3.460852 5.513989 5.708353 5.769360 4.869303 2.966510 3.184461 4.477516 4.818624 4.052023 3.671430 2.934753 4.271363 0.967832 0.000000 3.653312 3.225703 3.268250 5.009054 3.892063 3.312618 6.079978 4.717162 2.161607 6.172260 5.404529 1.807792 2.135026 6.456105 2.258514 5.177984 5.381692 5.714312 4.834278 3.015173 3.635261 3.562296 4.088303 3.359504 4.750458 4.176631 5.307095 0.983991 1.536009 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:-.2593,-.8687,-.8704;1.0153,-.4833,-1.4463;-1.2608,-.1043,-1.5569;-.4426,-2.2404,-1.1173;-.2966,-.6315,.5475;-.4848,.3077,.7638;1.9864,-3.1073,-.3728;1.1859,-.9458,1.5588;-.9362,2.4059,.3007;-2.5432,-2.0159,1.3223;-1.661,-1.6039,1.1841;2.0988,2.1307,-.9483;1.9504,1.2015,-1.177;-2.5877,-2.6709,.6181;2.12,2.1296,.034;2.0655,-.9144,1.9871;2.6139,-1.4133,1.3614;2.7076,-2.4704,-.4286;2.3055,-1.7481,-.9391;-1.0525,1.9605,1.1717;-1.9813,1.662,1.1697;1.8375,1.9029,1.8227;2.0425,.9588,1.9812;.8728,1.9693,1.8984;-3.4218,.5377,.4172;-2.9482,.4116,-.4177;-3.3418,-.3403,.8371;-.5527,2.7502,-1.4199;-.815,1.8929,-1.7845;.427,2.6869,-1.3531; 0.4910912 0.4552704 0.3584428 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= 1.39D-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= 401 401 401 401 401 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.49888962814 -1012.49888963 1 1.009390541672e+03 -4.599693754685e+03 1.486419811077e+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 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= 870000000 NMat= 90 IRICut= 225 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 90 NMatS0= 90 NMatT0= 0 NMatD0= 90 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 83.51% of shell-pairs survive, threshold= 0.20 IRatSp=84. 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= 4.77D+01 1.02D+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= 3.90D+00 2.40D-01. 90 vectors produced by pass 2 Test12= 2.14D-14 1.08D-09 XBig12= 6.24D-02 2.40D-02. 90 vectors produced by pass 3 Test12= 2.14D-14 1.08D-09 XBig12= 2.34D-04 1.74D-03. 90 vectors produced by pass 4 Test12= 2.14D-14 1.08D-09 XBig12= 4.28D-07 4.47D-05. 68 vectors produced by pass 5 Test12= 2.14D-14 1.08D-09 XBig12= 4.88D-10 1.76D-06. 7 vectors produced by pass 6 Test12= 2.14D-14 1.08D-09 XBig12= 3.88D-13 4.40D-08. 3 vectors produced by pass 7 Test12= 2.14D-14 1.08D-09 XBig12= 3.42D-16 2.64D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 528 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 95.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 98.656 -0.600 98.870 0.405 -0.595 89.623 114.612 0.255 116.880 0.180 0.324 110.085 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT9295.500S Tue Aug 1 19:05:40 2023 -24.53954 -24.53840 -24.53036 -19.02595 -19.02080 -19.01507 -19.01470 -19.00894 -19.00591 -19.00450 -19.00304 -19.00225 -6.74692 -1.08869 -1.04730 -1.04452 -0.91880 -0.91660 -0.91101 -0.90279 -0.90054 -0.89815 -0.89043 -0.88628 -0.88023 -0.46703 -0.43629 -0.43171 -0.42852 -0.42550 -0.41898 -0.41652 -0.41554 -0.40846 -0.40584 -0.39003 -0.38339 -0.33617 -0.32044 -0.31574 -0.30926 -0.30475 -0.30202 -0.29555 -0.29133 -0.28880 -0.28078 -0.27304 -0.26927 -0.26449 -0.26228 -0.24894 -0.22214 -0.21876 -0.21709 -0.21097 -0.20924 -0.20470 -0.20231 -0.19789 -0.19365 0.08983 0.11230 0.11789 0.13064 0.16957 0.17745 0.18384 0.18590 0.19319 0.21759 0.22001 0.22686 0.22996 0.23806 0.24164 0.24569 0.24843 0.25348 0.25687 0.26534 0.27282 0.27841 0.28638 0.28945 0.29631 0.30116 0.30603 0.30943 0.31188 0.31912 0.32102 0.32903 0.33249 0.33716 0.33927 0.34286 0.34643 0.34971 0.35641 0.36217 0.36503 0.36869 0.37380 0.37569 0.37681 0.38092 0.39228 0.39685 0.40111 0.40857 0.41081 0.42310 0.42876 0.43182 0.43963 0.44887 0.46414 0.47431 0.49210 0.49546 0.51645 0.52042 0.52922 0.54405 0.55854 0.57116 0.58230 0.59392 0.60847 0.61360 0.62195 0.63195 0.63923 0.64290 0.64669 0.65534 0.65873 0.66985 0.68066 0.68452 0.69229 0.69623 0.71516 0.72033 0.72934 0.74271 0.74452 0.75558 0.77132 0.77419 0.79175 0.80900 0.84313 0.89921 1.05495 1.05996 1.06257 1.06913 1.08053 1.08764 1.09236 1.10097 1.10559 1.11319 1.11870 1.12176 1.12850 1.13850 1.14267 1.15164 1.15777 1.16721 1.17105 1.18076 1.18937 1.20680 1.21124 1.21871 1.22930 1.24657 1.25322 1.32064 1.33450 1.34589 1.36614 1.36631 1.37097 1.37612 1.38366 1.40738 1.42168 1.42874 1.44410 1.45847 1.46144 1.46825 1.47803 1.48255 1.49972 1.50475 1.51616 1.52481 1.52725 1.53363 1.53805 1.55536 1.56387 1.56733 1.57212 1.59234 1.61177 1.61452 1.61606 1.61972 1.64545 1.65099 1.66419 1.68304 1.69763 1.70307 1.72504 1.72907 1.75521 1.75602 1.77324 1.77830 1.79693 1.82014 1.82444 1.85218 1.85432 1.86835 1.87798 1.89169 1.92902 1.94502 1.95748 1.97500 2.11547 2.15076 2.15679 2.20686 2.22523 2.23565 2.25614 2.27281 2.28099 2.31653 2.32377 2.32842 2.37898 2.38258 2.40661 2.41787 2.43854 2.46179 2.47750 2.50756 2.52602 2.56231 2.57845 2.59908 2.64909 2.69142 2.72778 2.76170 2.78060 2.78436 2.79782 2.81556 2.83823 2.84435 2.86098 2.87478 2.89234 2.91451 2.92736 3.02516 3.18239 3.20411 3.21159 3.21867 3.22155 3.22423 3.23407 3.23761 3.24667 3.24791 3.25266 3.26726 3.27573 3.28569 3.29577 3.30071 3.31561 3.32664 3.36742 3.42793 3.44275 3.44802 3.45534 3.45870 3.47162 3.47829 3.48653 3.65737 3.78998 3.79394 3.81819 3.83109 3.83565 3.84476 3.85910 3.88158 3.89891 3.91677 3.93044 3.93591 3.96066 3.96337 3.98340 4.00105 4.00890 4.01840 4.02166 4.02693 4.03271 4.04535 4.05905 4.07349 4.08766 4.09312 4.20085 4.32675 4.34255 4.46971 4.76452 4.77367 5.12615 5.13578 5.14221 5.14876 5.15221 5.16835 5.17561 5.20566 5.38540 5.44431 5.47917 5.49524 5.50729 5.52191 5.53230 5.55195 5.56170 5.58794 5.71248 5.74424 5.74954 5.76617 5.76898 5.78253 5.79957 5.81201 5.85493 6.46958 6.49169 6.51323 6.53386 6.55512 6.57731 6.65952 6.74880 6.75993 14.68352 49.98753 49.99247 50.01396 50.02783 50.02949 50.04455 50.04931 50.06227 50.11446 66.95629 66.96772 66.98359 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 0.966329 -0.462395 -0.434832 -0.430123 -0.956820 0.434870 0.255342 0.314245 0.401609 -0.640753 0.357513 -0.657007 0.265383 0.254765 0.385261 -0.669278 0.337068 -0.577848 0.290105 -0.806325 0.368412 -0.675690 0.364890 0.312388 -0.613123 0.270962 0.362977 -0.656217 0.268066 0.370225 -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 0.966329 -0.462395 -0.434832 -0.430123 -0.521950 -0.028475 -0.006364 -0.017965 -0.032401 -0.036305 0.001588 0.020816 -0.017925 -1.00000 -5.50236729e-01 -1.16153605e+00 -5.18678987e-01 9.86563227e+01 -5.99650887e-01 9.88697475e+01 4.04895012e-01 -5.94969593e-01 8.96227221e+01 -3.6969 0.0006 0.0008 0.0011 3.6530 4.7904 35.0881 41.5004 50.0237 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 35.0804 41.4937 50.0212 58.8540 61.8878 69.3105 73.2900 87.4041 98.7101 106.0497 115.5845 121.1308 142.0005 150.6696 174.4006 176.9623 189.5694 203.6523 211.1291 217.0738 222.6788 234.5084 256.3405 260.7414 276.3649 321.3168 332.9975 364.2359 374.3364 401.3085 425.6185 466.0272 470.3796 482.4089 489.1032 508.9680 517.8355 525.2377 536.1932 554.5458 570.6637 626.1256 637.0263 674.3652 691.1490 707.6744 723.1346 737.5795 744.1197 792.3098 818.2998 876.7767 908.1738 931.6415 980.6491 999.7940 1035.9030 1099.2019 1319.2661 1674.4257 1684.2288 1694.3437 1696.0078 1706.6033 1720.3757 1730.5769 1736.8571 3371.0446 3424.8095 3460.7322 3473.8408 3494.7531 3540.5197 3575.1736 3596.7487 3632.6295 3699.7949 3734.9925 3741.3167 3766.2223 3774.1889 3783.9240 3856.3068 3865.2012 6.3767 6.6843 8.0432 6.9434 7.6837 7.5824 7.6765 8.1609 6.7202 8.3163 6.9531 6.6411 6.3200 7.0933 7.4039 6.9981 6.4969 7.3778 6.8573 7.1892 7.9461 6.4504 6.2554 6.3677 1.1465 1.1113 1.2788 3.1005 4.1763 1.2247 1.1195 1.2914 1.0402 1.2606 1.2634 2.0895 3.0243 1.8692 1.7120 1.1274 1.1031 1.0865 1.0736 1.0599 1.0589 1.0684 1.0698 2.9373 1.4500 1.0445 1.0601 1.0975 1.0810 4.0734 1.2165 4.1116 1.1059 7.6784 1.2200 1.0806 1.0756 1.0736 1.0783 1.0733 1.0695 1.0717 1.0681 1.0636 1.0655 1.0638 1.0661 1.0632 1.0611 1.0611 1.0603 1.0659 1.0570 1.0663 1.0691 1.0659 1.0675 1.0672 1.0699 1.0658 0.0046 0.0068 0.0119 0.0142 0.0173 0.0215 0.0243 0.0367 0.0386 0.0551 0.0547 0.0574 0.0751 0.0949 0.1327 0.1291 0.1376 0.1803 0.1801 0.1996 0.2321 0.2090 0.2422 0.2551 0.0516 0.0676 0.0835 0.2424 0.3448 0.1162 0.1195 0.1653 0.1356 0.1728 0.1781 0.3189 0.4778 0.3038 0.2900 0.2043 0.2116 0.2510 0.2567 0.2840 0.2980 0.3153 0.3296 0.9415 0.4731 0.3863 0.4182 0.4971 0.5253 2.0831 0.6893 2.4215 0.6992 5.4661 1.2511 1.7850 1.7977 1.8159 1.8274 1.8417 1.8651 1.8911 1.8984 7.1212 7.3636 7.5065 7.5802 7.6504 7.8367 7.9910 8.0817 8.2874 8.5248 8.7643 8.8170 8.9078 8.9592 9.0026 9.3745 9.3813 3.9831 1.1963 0.3861 1.1915 0.8896 0.5981 3.3654 2.2041 1.7999 0.6248 4.1888 4.4498 5.6727 14.7203 10.7696 1.4239 20.8303 13.7945 0.6496 24.2735 9.7172 1.4907 25.6681 13.5780 58.5170 25.9133 69.2003 10.8189 29.9388 37.0495 33.5904 28.1994 51.7745 35.6441 3.7814 14.9688 13.6101 22.8788 29.7067 151.0472 67.5780 97.0253 196.7066 26.2032 90.4771 315.7413 238.4192 164.0777 166.8061 208.8517 138.0956 361.4844 220.0760 242.2505 119.1446 384.6166 25.4377 402.4185 70.6401 110.0011 92.3606 22.3059 62.3570 130.6338 107.0040 105.3616 42.1440 423.2860 517.2690 932.2919 906.5233 92.3352 637.0378 325.5508 699.2937 270.0542 202.3805 523.2517 63.0849 61.2457 326.1155 188.8225 55.3001 48.4744 -0.08 -0.05 0.01 -0.05 -0.12 0.01 -0.03 0.03 0.03 -0.17 -0.03 -0.02 -0.05 -0.07 0.01 -0.01 -0.06 0.02 0.71 -0.06 0.00 0.00 -0.04 0.00 0.05 -0.03 0.00 -0.13 0.03 -0.03 -0.11 -0.01 -0.00 0.04 -0.12 0.01 0.01 -0.12 0.03 -0.15 0.05 -0.04 0.02 -0.10 0.01 0.01 0.01 -0.01 0.06 0.14 -0.07 0.38 0.30 -0.03 0.01 0.14 0.01 0.04 -0.03 0.00 0.02 0.01 0.01 -0.00 -0.01 0.01 -0.02 -0.01 0.02 -0.00 0.01 -0.00 -0.02 0.08 0.01 -0.02 0.07 0.01 -0.06 0.07 -0.00 0.06 -0.03 0.01 0.03 -0.02 0.01 0.06 -0.06 0.00 0.00 -0.02 -0.03 -0.03 0.14 -0.01 -0.07 -0.13 -0.04 0.18 -0.04 -0.03 -0.04 -0.02 -0.03 -0.03 -0.02 -0.04 -0.03 0.12 -0.25 -0.04 -0.08 -0.05 0.01 -0.04 -0.09 -0.03 0.19 0.31 -0.02 0.10 0.09 0.09 0.04 0.14 0.10 0.05 0.13 -0.17 -0.02 0.52 0.02 0.03 0.14 -0.03 -0.09 -0.06 -0.03 -0.04 -0.10 0.01 0.08 -0.19 0.05 0.14 -0.14 -0.02 -0.01 -0.08 -0.03 0.01 -0.10 -0.09 -0.07 0.12 -0.09 -0.07 0.07 -0.09 -0.08 0.05 -0.04 0.04 -0.04 -0.05 -0.05 -0.03 -0.03 0.09 0.06 0.08 -0.11 -0.09 0.12 -0.12 -0.08 0.08 -0.07 -0.02 -0.03 0.03 -0.13 -0.02 -0.12 -0.20 0.01 0.12 -0.10 -0.19 0.05 -0.07 0.07 0.09 -0.13 0.05 0.09 -0.14 0.06 -0.04 0.14 -0.05 0.03 -0.02 -0.03 0.08 -0.05 0.29 -0.02 0.23 0.24 0.04 0.09 -0.03 -0.15 0.12 -0.05 -0.14 0.10 0.27 -0.09 0.29 -0.05 -0.14 0.12 -0.09 -0.00 0.08 -0.03 0.03 0.11 -0.01 0.03 0.10 -0.06 -0.05 0.04 -0.02 0.04 -0.07 -0.00 -0.01 -0.08 -0.10 -0.00 0.13 -0.11 -0.00 0.16 -0.10 0.00 0.06 0.06 -0.15 0.05 0.03 -0.16 0.03 0.15 -0.12 0.10 0.06 0.11 -0.04 0.01 0.14 -0.07 0.05 0.01 0.02 -0.06 -0.00 0.03 -0.11 0.01 -0.05 -0.12 -0.05 0.06 -0.05 -0.02 0.07 0.02 0.03 0.02 -0.01 0.02 0.02 -0.16 0.04 0.03 0.10 0.16 -0.10 0.03 -0.03 -0.07 0.02 -0.14 -0.17 0.01 -0.08 -0.03 0.17 -0.09 0.16 0.14 -0.10 0.23 0.12 0.01 -0.32 0.08 0.01 0.16 0.12 0.21 -0.13 0.11 0.19 -0.12 -0.11 -0.02 -0.10 -0.10 -0.04 -0.14 -0.00 0.03 -0.04 -0.00 0.03 -0.04 -0.05 0.20 0.16 -0.01 0.20 0.11 -0.06 0.14 0.08 -0.01 -0.03 0.05 -0.04 -0.01 0.04 -0.01 -0.05 0.02 0.19 -0.13 -0.06 0.18 -0.13 -0.05 0.18 -0.14 0.00 -0.03 0.00 -0.07 -0.08 0.15 -0.08 -0.12 -0.05 -0.02 0.09 -0.00 -0.13 -0.03 -0.06 -0.06 0.00 -0.06 -0.03 -0.14 0.25 0.05 -0.16 -0.03 0.17 0.09 -0.07 -0.04 0.01 -0.12 -0.07 0.00 -0.12 -0.10 0.14 0.04 -0.08 0.10 0.05 -0.10 -0.05 -0.06 -0.12 0.12 0.00 -0.08 -0.19 -0.02 0.23 -0.16 -0.01 0.24 -0.10 0.22 0.18 0.00 0.25 0.14 0.13 -0.02 -0.01 0.12 0.01 0.09 0.08 -0.02 -0.09 0.00 -0.03 -0.01 0.09 0.05 -0.10 0.04 0.01 0.25 -0.06 0.03 0.19 0.04 -0.02 0.18 0.07 -0.12 -0.04 0.09 -0.13 -0.03 0.07 -0.06 -0.06 -0.05 0.07 0.08 -0.02 0.07 0.15 -0.00 0.12 0.07 -0.07 0.08 0.00 -0.11 0.00 0.09 -0.12 -0.00 0.10 0.04 -0.03 -0.08 -0.06 -0.02 0.02 -0.04 0.00 -0.01 0.02 -0.17 0.15 -0.02 -0.09 0.12 0.26 0.03 -0.15 0.18 0.04 -0.15 0.07 -0.21 0.19 0.18 0.01 -0.14 -0.04 -0.02 -0.03 -0.06 -0.02 -0.05 -0.01 0.03 -0.04 -0.07 0.04 0.02 -0.15 -0.00 -0.03 -0.14 -0.02 -0.13 0.00 -0.04 -0.19 -0.01 -0.04 -0.16 0.01 -0.01 -0.14 -0.07 -0.23 -0.15 0.04 -0.26 -0.08 -0.06 -0.18 -0.06 0.21 0.07 0.06 0.18 0.09 0.04 0.21 0.06 0.02 -0.00 0.06 0.10 -0.06 0.04 -0.03 -0.07 -0.04 0.07 0.02 0.02 0.26 0.07 0.19 0.07 0.04 0.20 0.01 0.07 0.08 -0.18 -0.03 -0.12 0.09 -0.06 0.16 -0.10 0.12 -0.08 -0.17 0.08 0.05 0.03 -0.05 -0.03 0.01 -0.05 -0.01 -0.04 0.31 0.08 -0.33 -0.03 -0.09 0.01 -0.03 -0.25 0.10 -0.05 -0.17 0.01 0.05 0.10 -0.12 0.04 0.13 -0.07 -0.06 0.20 -0.08 -0.03 0.12 -0.10 -0.01 -0.22 0.00 -0.04 -0.22 0.03 -0.00 -0.15 -0.00 0.03 -0.01 -0.02 0.03 -0.01 -0.02 0.03 -0.02 -0.03 -0.02 0.02 -0.17 -0.02 -0.00 -0.11 -0.02 -0.00 -0.10 0.00 0.01 0.03 0.09 -0.01 0.21 0.11 0.11 -0.01 -0.05 0.04 -0.09 -0.13 -0.07 0.04 -0.06 -0.05 0.03 0.15 -0.21 -0.07 -0.06 -0.06 -0.07 0.04 0.04 -0.23 -0.06 -0.17 0.03 -0.07 -0.16 -0.00 -0.05 0.13 0.06 0.02 0.11 0.08 -0.13 -0.10 -0.03 -0.07 0.14 0.06 -0.06 -0.05 -0.08 -0.05 -0.05 -0.06 0.09 -0.14 -0.06 0.00 -0.13 0.02 0.11 0.10 -0.18 0.10 0.12 -0.05 -0.11 0.02 0.05 -0.11 0.01 -0.00 -0.12 0.00 -0.07 0.08 -0.00 0.30 -0.03 0.01 0.24 0.06 -0.03 0.25 -0.02 0.02 -0.28 0.04 -0.04 -0.19 -0.03 0.07 -0.18 0.06 0.04 -0.03 0.09 -0.04 -0.03 0.09 0.04 -0.06 0.02 0.03 0.02 0.06 0.09 -0.04 -0.02 0.07 -0.04 0.08 -0.09 0.01 0.01 -0.01 -0.05 -0.14 -0.03 0.05 0.07 0.14 -0.08 0.08 0.13 -0.08 0.14 -0.03 -0.07 0.16 -0.02 -0.09 0.05 0.17 -0.10 0.02 -0.04 -0.06 -0.01 -0.03 -0.01 0.02 -0.03 0.01 0.08 -0.08 -0.01 0.06 -0.09 -0.01 -0.17 0.01 0.07 -0.17 0.00 0.09 -0.21 -0.03 -0.11 -0.16 -0.00 -0.05 -0.21 -0.06 -0.09 -0.24 0.04 0.26 -0.41 0.17 0.15 -0.05 0.00 0.16 0.04 -0.18 0.09 0.08 -0.21 0.11 0.05 -0.11 0.04 0.03 -0.00 0.05 -0.03 0.04 -0.06 -0.03 0.12 0.27 -0.05 0.04 -0.12 0.20 -0.15 0.08 0.13 -0.17 0.10 -0.13 0.08 0.09 0.25 -0.12 0.17 0.01 -0.16 -0.17 -0.00 0.12 -0.03 0.05 0.02 -0.01 -0.02 0.04 0.00 -0.03 0.04 -0.02 -0.06 0.12 -0.03 -0.05 0.01 0.00 0.25 -0.06 0.16 0.25 -0.02 0.13 -0.08 0.02 0.06 -0.03 0.04 0.04 -0.01 -0.21 -0.20 -0.03 -0.16 -0.21 -0.10 -0.05 -0.00 0.00 -0.02 0.05 -0.11 -0.14 -0.05 -0.16 0.01 -0.02 -0.15 0.02 -0.01 -0.08 0.02 0.01 0.01 0.08 -0.17 0.04 0.05 -0.12 0.01 0.09 -0.11 -0.01 0.07 -0.00 0.03 0.01 0.04 0.04 0.10 -0.04 -0.07 0.08 -0.02 -0.03 0.07 -0.01 -0.05 0.07 0.00 0.06 -0.04 0.04 -0.03 0.06 -0.03 -0.05 -0.09 -0.07 0.04 0.02 0.01 0.02 0.07 -0.00 -0.02 0.04 0.06 0.02 0.03 0.09 0.08 -0.00 0.03 0.11 0.05 0.06 -0.01 0.01 -0.05 -0.06 -0.04 -0.05 0.01 0.02 0.06 -0.03 -0.01 0.05 -0.04 -0.04 -0.04 -0.05 0.03 0.01 0.40 -0.04 0.14 0.28 -0.09 0.03 0.41 0.05 0.18 -0.25 -0.09 -0.04 -0.24 -0.00 -0.04 -0.11 -0.09 -0.05 -0.11 -0.24 -0.11 -0.02 -0.32 -0.00 -0.11 -0.12 -0.07 0.01 -0.04 -0.01 0.02 0.01 0.01 -0.00 -0.12 -0.04 0.14 -0.07 0.04 -0.03 0.00 -0.02 -0.06 0.01 -0.06 -0.02 0.05 0.01 -0.04 0.06 -0.06 -0.04 0.07 -0.06 -0.04 0.01 -0.03 -0.04 0.01 -0.05 -0.06 -0.14 0.00 -0.18 -0.13 0.03 -0.06 0.02 -0.04 0.04 -0.11 0.00 -0.04 0.06 -0.07 -0.05 0.02 -0.05 0.02 0.01 0.03 0.07 0.02 -0.00 -0.05 -0.04 -0.12 -0.07 0.02 -0.09 0.16 -0.01 0.02 0.10 -0.04 -0.01 0.16 0.03 0.03 -0.24 -0.05 0.17 -0.33 -0.02 0.12 -0.13 -0.05 0.16 0.12 0.37 0.01 0.02 0.47 -0.15 0.11 0.18 0.08 -0.05 -0.06 -0.03 -0.06 -0.11 -0.07 -0.06 -0.10 -0.05 -0.09 -0.08 0.07 -0.01 0.01 -0.04 0.00 0.01 -0.07 0.13 -0.12 0.29 0.05 -0.02 -0.08 -0.02 0.03 0.00 0.02 0.02 -0.02 0.02 0.04 -0.00 0.11 0.39 0.12 0.29 0.40 -0.03 0.04 0.05 -0.05 0.02 0.22 0.12 0.08 -0.02 -0.15 0.03 -0.04 -0.18 0.01 0.01 0.20 -0.12 -0.11 0.12 -0.02 0.01 -0.01 -0.01 -0.02 -0.03 0.00 -0.14 -0.05 0.04 -0.15 -0.13 0.00 -0.17 -0.02 -0.00 0.01 0.02 -0.04 0.00 0.00 0.02 0.01 0.02 0.04 0.07 0.01 0.12 0.06 -0.01 0.04 0.17 0.05 0.00 0.05 -0.01 0.03 0.08 0.05 0.02 0.04 -0.06 0.08 0.06 -0.07 -0.07 0.01 -0.01 -0.05 0.01 0.01 -0.11 0.16 0.29 0.19 -0.05 -0.01 -0.04 0.09 0.03 -0.07 -0.06 0.03 -0.07 -0.06 -0.01 -0.06 -0.22 0.01 -0.14 -0.21 0.03 -0.11 -0.07 0.05 -0.08 -0.19 0.01 0.28 -0.02 -0.22 0.14 -0.03 -0.35 -0.11 0.16 0.26 -0.07 0.08 0.11 -0.06 0.14 0.05 -0.05 0.09 0.02 -0.08 -0.17 -0.02 0.02 -0.16 -0.08 -0.08 -0.23 0.00 0.06 0.01 0.02 0.06 -0.00 0.03 0.01 0.01 0.03 -0.01 -0.05 -0.04 -0.05 -0.06 -0.01 -0.01 -0.11 -0.02 0.03 -0.03 0.06 0.10 -0.13 0.11 0.19 0.03 -0.09 -0.08 -0.03 0.14 -0.03 0.03 0.03 -0.02 0.05 0.01 -0.29 0.31 -0.20 -0.09 0.05 0.04 0.06 -0.17 -0.06 0.04 0.08 -0.04 0.05 0.08 -0.02 -0.04 0.01 0.03 0.03 0.01 0.01 0.08 0.05 -0.03 -0.05 -0.01 0.04 -0.05 0.05 -0.05 -0.12 0.08 -0.13 -0.27 0.30 -0.12 -0.25 0.35 -0.08 0.07 -0.24 -0.09 0.05 -0.17 -0.06 -0.04 -0.05 -0.05 -0.03 -0.05 -0.07 -0.04 -0.07 -0.03 0.07 -0.02 0.06 -0.03 0.03 -0.00 0.11 -0.05 -0.01 0.01 -0.02 0.03 0.04 -0.01 -0.02 0.02 -0.00 0.04 0.03 -0.07 -0.05 0.06 -0.14 -0.06 0.11 -0.03 -0.11 -0.05 -0.07 -0.02 0.02 -0.05 -0.05 0.04 -0.06 -0.06 -0.14 0.11 -0.19 0.19 -0.09 0.30 -0.08 0.18 0.05 -0.18 -0.07 0.06 -0.17 -0.13 0.02 0.06 0.08 -0.01 0.10 0.08 -0.02 -0.25 -0.10 0.09 0.07 0.07 -0.02 0.22 -0.09 0.23 0.16 -0.02 0.12 -0.12 0.10 -0.14 -0.12 0.15 -0.08 -0.06 0.26 0.09 -0.02 0.16 0.10 0.05 0.11 0.05 0.09 0.14 0.12 0.05 0.08 0.01 -0.10 -0.08 0.02 -0.07 -0.07 0.04 -0.10 -0.07 0.03 -0.01 0.04 -0.02 0.02 0.01 0.03 -0.01 0.07 -0.01 -0.01 -0.01 0.01 0.01 -0.00 0.03 0.01 -0.01 -0.01 0.01 -0.01 0.00 -0.02 -0.01 0.00 0.05 0.01 -0.02 0.01 -0.01 0.02 0.00 -0.04 0.02 0.28 -0.00 -0.15 0.12 -0.16 0.05 0.05 -0.00 0.05 -0.11 0.02 0.04 -0.03 0.01 0.03 0.24 -0.13 0.03 -0.11 0.00 0.05 0.02 -0.03 -0.01 0.00 -0.01 -0.03 -0.02 0.02 0.01 -0.05 0.01 0.01 0.35 0.11 -0.06 0.29 0.36 0.19 -0.11 0.01 -0.08 -0.08 0.02 -0.04 -0.12 -0.00 -0.10 -0.31 0.09 -0.13 -0.17 0.14 -0.06 -0.23 0.12 -0.10 0.05 -0.05 0.15 0.01 -0.00 0.06 0.06 -0.07 0.08 0.10 -0.01 -0.00 0.05 -0.06 -0.14 0.06 0.07 0.15 0.05 -0.00 -0.02 0.16 -0.03 0.01 0.06 -0.06 0.01 -0.13 0.13 -0.07 -0.11 0.16 -0.14 -0.05 0.06 0.01 -0.15 -0.09 0.07 -0.12 -0.17 0.09 -0.09 0.01 0.20 0.04 0.03 0.04 -0.22 -0.05 0.03 -0.13 -0.14 0.21 -0.16 0.29 -0.01 -0.02 0.26 0.14 -0.01 -0.01 -0.07 0.12 0.04 -0.11 -0.07 0.13 0.04 -0.05 0.09 0.02 0.05 -0.23 -0.20 -0.03 -0.25 -0.16 0.07 -0.10 -0.06 -0.01 0.02 -0.00 0.09 -0.02 0.06 -0.08 0.04 0.04 0.05 -0.05 -0.03 0.08 -0.08 0.02 0.04 -0.06 0.09 -0.03 -0.09 -0.00 0.01 -0.05 0.14 0.00 -0.06 0.01 -0.02 -0.07 -0.13 -0.06 -0.13 0.02 -0.10 -0.14 0.02 0.02 -0.05 -0.12 -0.00 -0.01 0.08 -0.13 0.06 0.12 0.30 -0.10 0.01 0.24 0.02 -0.04 0.03 -0.01 0.01 0.01 -0.01 0.02 0.36 -0.08 -0.02 0.02 -0.01 0.01 0.01 0.07 0.05 0.01 0.07 0.05 -0.06 0.04 -0.06 -0.13 0.04 0.01 -0.22 0.03 0.09 -0.22 0.01 -0.05 0.06 -0.04 -0.00 0.04 -0.05 -0.01 0.07 -0.01 0.07 -0.02 0.33 -0.04 -0.09 0.32 -0.08 0.01 0.33 -0.05 -0.01 0.04 -0.09 0.02 0.01 -0.04 -0.02 0.05 -0.03 0.09 -0.01 0.02 0.05 -0.07 -0.14 0.07 0.06 0.11 0.05 -0.01 0.08 0.13 0.01 0.00 0.08 -0.00 0.01 -0.12 0.17 0.08 -0.14 0.01 -0.24 -0.00 0.01 0.09 -0.08 -0.20 0.10 -0.09 -0.18 0.14 0.17 0.01 -0.20 0.10 0.01 -0.15 -0.05 -0.15 0.05 0.14 0.06 -0.21 -0.16 -0.08 -0.19 -0.15 -0.08 -0.19 -0.04 0.08 0.07 0.08 0.07 -0.04 0.00 -0.06 0.05 -0.01 -0.01 0.05 -0.06 0.05 0.23 -0.10 0.02 0.09 -0.06 0.05 0.16 -0.08 0.15 -0.04 0.02 0.09 0.03 -0.18 0.18 0.01 -0.12 0.06 -0.07 -0.09 0.01 0.03 -0.12 0.13 -0.17 0.01 -0.10 0.02 0.01 -0.05 0.08 0.00 -0.02 0.17 0.01 -0.07 -0.12 0.03 -0.17 0.05 0.09 -0.17 0.05 -0.00 -0.00 -0.06 -0.16 -0.06 -0.15 0.05 0.16 0.12 0.12 0.27 -0.13 0.17 0.18 -0.12 0.05 -0.02 -0.03 0.06 -0.03 0.01 0.09 0.18 -0.03 0.02 0.02 -0.03 -0.16 -0.02 -0.15 -0.14 -0.03 -0.14 -0.08 0.09 0.03 -0.10 0.06 0.02 0.10 0.25 0.17 0.13 0.16 0.19 -0.03 0.03 0.04 -0.10 0.00 -0.02 -0.03 0.10 0.04 -0.05 -0.25 -0.03 -0.03 -0.11 -0.03 0.14 -0.26 -0.08 -0.04 0.04 -0.09 -0.07 0.00 0.02 -0.04 0.02 -0.11 -0.04 0.02 -0.01 -0.02 0.04 0.05 -0.02 -0.02 -0.10 -0.02 0.01 0.04 -0.06 0.03 -0.01 0.02 0.05 -0.01 -0.03 0.02 0.06 0.09 0.11 0.07 0.10 0.03 0.12 0.00 0.02 -0.01 -0.01 0.06 -0.03 0.19 -0.03 -0.10 0.07 -0.00 -0.14 0.04 -0.02 0.03 0.09 -0.09 -0.10 0.07 0.28 0.12 0.18 0.32 0.19 0.03 -0.06 -0.07 0.03 -0.05 -0.04 0.16 -0.04 0.09 0.15 0.02 0.13 -0.09 -0.27 0.13 -0.04 -0.27 0.10 -0.08 -0.29 0.11 -0.06 -0.06 -0.02 -0.06 -0.02 -0.03 -0.03 -0.07 -0.05 -0.16 0.08 -0.10 -0.16 0.04 -0.02 -0.16 0.13 -0.18 -0.01 0.04 -0.01 -0.01 0.03 -0.02 0.00 0.02 -0.06 -0.01 0.02 0.07 -0.02 0.04 -0.01 0.04 0.03 0.04 -0.11 0.13 -0.09 0.01 -0.04 0.01 0.01 -0.07 0.36 -0.01 -0.03 0.02 -0.03 0.01 -0.01 0.04 -0.05 0.19 -0.00 -0.04 0.20 0.06 -0.13 0.11 -0.08 -0.02 0.20 0.01 -0.09 -0.00 -0.03 -0.15 0.00 0.03 -0.02 0.02 0.22 0.09 0.02 0.07 -0.16 0.31 0.07 -0.18 0.28 -0.02 0.12 -0.21 0.05 0.15 -0.13 -0.01 0.07 -0.02 -0.07 -0.00 -0.03 -0.07 0.09 -0.04 -0.08 -0.05 -0.12 0.00 0.09 -0.29 0.02 0.04 -0.20 -0.01 0.05 -0.16 -0.01 0.02 -0.00 0.00 0.01 -0.01 0.00 -0.00 -0.02 -0.01 0.01 0.01 0.01 0.01 -0.00 0.00 -0.00 0.04 0.11 -0.12 0.07 0.00 0.03 -0.00 0.11 -0.06 0.22 -0.01 -0.00 0.01 -0.01 -0.01 0.01 -0.28 0.12 -0.22 -0.14 0.09 -0.21 -0.01 -0.02 0.02 -0.18 0.11 -0.23 -0.01 0.05 0.02 0.02 0.07 0.02 -0.01 -0.00 -0.01 -0.16 -0.08 -0.00 -0.00 -0.05 0.20 -0.01 -0.04 0.08 -0.03 -0.06 0.16 -0.00 -0.07 0.07 -0.03 -0.09 0.26 -0.02 -0.02 -0.00 -0.04 0.04 -0.02 0.01 -0.04 -0.04 0.35 -0.06 -0.12 0.29 -0.04 -0.12 0.35 -0.12 -0.06 -0.01 -0.01 -0.00 -0.01 -0.00 0.01 0.00 0.00 -0.01 -0.05 -0.01 0.00 -0.01 -0.02 0.00 -0.01 -0.02 0.00 -0.45 0.50 -0.20 0.02 0.01 -0.05 0.01 0.00 -0.01 0.01 0.01 -0.00 0.01 0.00 -0.00 -0.01 0.01 -0.02 -0.08 0.02 -0.00 0.01 0.01 -0.01 -0.00 0.02 -0.02 0.01 0.01 -0.02 0.01 -0.11 0.08 0.04 -0.02 0.02 0.62 0.28 -0.00 -0.01 0.02 -0.01 -0.01 0.01 -0.02 -0.00 -0.01 0.02 0.02 -0.00 0.00 -0.00 -0.02 0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 0.02 0.00 -0.00 0.02 -0.01 0.01 0.04 -0.02 0.01 0.02 0.02 0.01 -0.00 -0.00 -0.00 -0.01 0.00 -0.01 0.01 0.02 -0.00 0.01 -0.01 0.02 -0.03 -0.03 0.01 -0.01 -0.03 0.02 -0.19 0.30 0.75 -0.02 -0.05 0.03 -0.01 -0.01 -0.01 0.01 0.01 -0.01 0.01 0.00 -0.09 -0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 -0.12 0.11 0.01 -0.01 0.00 -0.01 -0.03 0.02 0.07 0.30 -0.18 0.02 -0.00 -0.03 0.02 -0.19 -0.30 -0.00 0.01 -0.00 -0.00 0.00 0.01 0.01 0.00 -0.01 -0.06 -0.01 0.03 0.01 0.07 -0.02 0.00 0.00 0.00 -0.02 0.03 -0.01 0.00 -0.02 -0.03 0.00 -0.00 0.00 0.02 -0.01 -0.00 0.00 0.01 0.01 0.01 0.00 -0.00 0.03 0.01 0.04 -0.01 -0.05 -0.02 -0.03 0.02 -0.04 0.05 0.02 -0.00 0.05 0.02 -0.01 -0.06 0.09 0.22 0.01 0.00 -0.05 0.02 0.00 0.03 -0.00 -0.02 0.05 0.02 -0.01 0.29 0.00 -0.00 0.00 0.02 -0.01 0.01 -0.12 0.64 -0.57 -0.00 0.01 0.00 -0.01 -0.01 -0.00 0.04 0.07 -0.02 -0.00 0.01 -0.01 -0.01 -0.04 -0.07 0.00 -0.01 0.02 -0.01 0.01 -0.02 -0.00 0.00 -0.01 -0.02 0.00 0.01 0.00 0.02 0.02 -0.01 -0.01 -0.02 0.06 -0.13 0.04 0.05 0.09 0.17 -0.00 0.00 -0.01 -0.04 0.02 -0.02 -0.00 -0.03 -0.02 0.02 0.01 -0.00 0.09 0.03 0.11 -0.07 -0.15 -0.01 -0.12 0.05 -0.08 0.19 0.08 -0.01 0.18 0.08 -0.03 -0.05 0.07 0.19 0.03 0.04 -0.16 -0.06 0.01 -0.01 -0.07 -0.01 -0.02 -0.12 0.09 0.02 0.00 -0.01 -0.00 0.03 -0.02 0.02 0.35 -0.54 0.45 0.02 0.01 -0.00 -0.03 -0.01 -0.02 0.07 0.06 0.02 -0.01 0.01 -0.01 -0.04 0.00 0.00 -0.00 0.01 -0.01 0.03 -0.10 0.01 -0.00 -0.00 -0.00 -0.03 -0.01 0.01 0.00 0.03 -0.01 0.01 0.01 0.02 -0.05 0.06 -0.02 -0.19 -0.09 -0.17 0.00 0.01 0.01 -0.04 0.05 -0.06 -0.00 -0.05 0.02 0.01 -0.01 -0.01 -0.07 0.22 -0.02 0.12 -0.02 -0.12 -0.13 -0.02 0.13 0.14 -0.20 0.04 0.16 -0.22 0.15 0.15 -0.19 -0.04 0.03 -0.13 -0.18 0.01 -0.02 -0.04 0.02 -0.01 0.01 0.13 -0.30 -0.15 -0.00 -0.02 -0.00 -0.13 -0.00 0.00 -0.38 -0.00 0.03 0.03 -0.03 -0.00 -0.04 0.00 -0.03 0.12 0.01 0.12 -0.00 -0.01 0.02 -0.14 -0.03 0.10 -0.02 0.05 -0.01 0.01 -0.04 -0.08 0.01 0.00 -0.00 -0.08 -0.02 -0.00 0.01 0.09 -0.02 -0.01 0.01 -0.00 -0.25 0.18 -0.16 0.30 -0.01 -0.07 -0.01 0.00 0.01 0.09 -0.03 0.02 -0.01 0.09 0.03 -0.01 -0.02 0.00 -0.04 0.03 -0.02 0.05 0.03 -0.02 0.01 -0.03 -0.01 -0.01 -0.03 0.02 0.09 -0.00 -0.02 0.02 -0.02 -0.00 0.02 -0.03 -0.04 -0.06 -0.00 -0.02 -0.04 0.00 0.01 -0.13 0.33 0.49 -0.00 -0.00 -0.00 -0.06 0.01 -0.02 0.69 0.08 -0.11 0.02 -0.02 -0.00 -0.00 0.00 -0.00 0.05 0.01 0.03 0.00 -0.00 0.00 -0.01 -0.01 0.00 -0.01 0.01 -0.01 0.02 -0.07 0.04 0.00 -0.00 0.00 -0.03 -0.00 0.02 0.00 0.03 -0.03 0.01 -0.00 0.02 0.00 0.12 -0.00 -0.13 -0.11 -0.18 -0.00 -0.00 0.00 0.08 -0.02 -0.01 0.00 0.06 0.04 -0.02 0.01 0.01 0.00 -0.04 0.01 -0.03 0.00 0.01 0.03 0.01 -0.02 0.00 0.03 0.00 -0.04 0.03 -0.01 -0.02 0.02 0.03 0.02 0.05 -0.04 0.02 0.03 0.01 -0.02 -0.02 0.02 0.05 -0.13 0.11 0.00 -0.00 0.00 -0.04 0.01 -0.01 -0.08 0.07 -0.06 0.01 -0.02 0.00 -0.00 -0.00 0.00 0.00 -0.01 0.01 0.00 0.00 -0.00 -0.00 0.01 0.00 0.01 0.00 -0.00 0.03 -0.07 -0.06 -0.00 0.00 -0.00 0.03 0.01 0.02 -0.01 -0.04 -0.02 0.01 -0.01 0.01 -0.47 0.45 -0.33 0.47 -0.15 -0.35 -0.00 0.00 0.00 0.09 -0.06 0.08 -0.00 0.09 0.02 0.04 -0.02 0.03 0.01 0.04 -0.04 0.05 -0.05 0.02 -0.05 -0.00 -0.03 -0.01 0.03 0.02 -0.05 0.03 -0.04 0.04 -0.05 -0.08 -0.22 0.12 0.49 0.05 0.06 0.04 -0.00 -0.00 0.00 -0.02 0.04 -0.01 0.00 -0.01 -0.01 -0.21 -0.03 0.21 0.03 -0.00 -0.00 0.05 0.19 -0.01 0.01 0.01 0.01 -0.42 0.04 -0.40 0.01 -0.01 0.01 0.10 -0.11 -0.20 0.01 -0.00 0.00 0.01 -0.01 -0.08 -0.01 -0.00 0.00 0.14 0.01 -0.11 -0.02 -0.18 -0.04 0.00 0.00 0.00 -0.10 -0.04 -0.05 0.00 0.00 0.01 -0.00 0.00 -0.00 0.09 -0.08 0.12 0.01 0.12 -0.04 0.00 0.00 0.01 0.01 -0.00 -0.01 0.00 -0.02 0.01 -0.01 0.01 -0.00 -0.01 0.01 0.01 -0.08 -0.01 0.01 0.01 -0.02 -0.04 -0.02 -0.01 0.06 -0.25 -0.21 -0.15 0.01 0.00 0.01 0.03 -0.06 -0.02 0.01 -0.00 -0.01 -0.13 0.01 0.02 -0.10 0.05 -0.03 0.13 -0.00 -0.01 0.01 0.00 0.00 -0.03 0.03 -0.06 -0.00 -0.00 0.00 0.02 -0.01 -0.02 -0.00 -0.00 -0.00 -0.03 0.12 0.43 0.00 -0.01 0.01 -0.08 -0.03 0.01 -0.01 0.06 -0.18 -0.01 -0.01 -0.00 0.34 0.32 0.15 0.06 -0.09 -0.17 -0.01 -0.01 0.00 0.19 0.12 -0.43 -0.01 0.10 0.15 -0.02 -0.04 -0.01 -0.03 0.00 0.05 0.00 0.03 0.01 0.01 -0.06 -0.01 0.03 0.06 -0.05 0.00 0.06 -0.08 0.02 -0.02 0.05 0.06 0.03 -0.15 -0.04 0.07 0.04 0.00 -0.00 -0.00 0.01 -0.04 -0.07 0.00 -0.01 0.00 -0.43 0.06 -0.01 -0.10 -0.01 0.02 0.07 -0.05 -0.00 -0.00 -0.01 -0.00 0.10 0.01 0.08 -0.01 0.00 -0.00 -0.06 0.00 0.04 0.01 -0.01 0.00 0.00 0.00 0.03 -0.00 0.00 -0.01 0.01 0.01 0.05 -0.01 -0.01 -0.05 -0.00 -0.00 -0.01 0.09 -0.11 0.06 -0.08 0.05 0.10 -0.01 -0.00 -0.01 0.48 -0.29 0.29 0.01 0.50 0.07 -0.03 -0.02 -0.03 -0.02 -0.00 0.04 -0.01 0.06 -0.00 0.02 -0.05 0.02 0.04 0.00 -0.05 -0.01 -0.01 -0.05 -0.00 0.02 0.10 0.03 0.06 -0.09 0.00 -0.03 -0.01 -0.01 -0.00 0.00 0.01 -0.03 0.03 0.00 0.00 -0.02 -0.16 -0.13 0.58 -0.00 0.00 -0.00 0.16 0.53 -0.03 -0.01 0.00 0.01 0.02 -0.09 0.10 0.00 0.01 -0.01 -0.05 -0.01 0.01 -0.01 0.01 0.01 -0.00 -0.00 0.01 -0.01 -0.01 0.00 0.17 0.01 -0.13 -0.03 -0.25 -0.13 -0.00 0.00 0.00 0.01 0.02 0.00 0.01 -0.00 -0.01 0.01 -0.01 0.01 -0.19 0.13 -0.16 0.01 -0.17 -0.10 -0.01 0.07 0.05 -0.01 -0.10 -0.05 -0.02 -0.05 -0.07 0.05 0.14 -0.02 -0.00 -0.06 0.11 0.05 -0.07 0.24 0.01 -0.02 -0.08 0.03 -0.24 -0.07 0.09 -0.07 -0.02 0.01 0.01 -0.01 0.00 0.02 0.01 0.01 0.00 -0.01 -0.41 -0.03 0.37 0.06 -0.02 0.02 0.15 0.32 -0.02 -0.01 0.00 -0.01 0.18 0.10 0.08 -0.01 0.00 0.01 0.01 0.01 -0.00 0.00 0.01 0.01 0.01 -0.02 -0.12 0.00 -0.01 -0.00 -0.23 -0.09 -0.13 0.02 0.23 0.03 0.00 0.00 -0.00 -0.09 -0.18 -0.03 -0.08 0.05 0.11 -0.01 -0.00 0.01 0.19 -0.06 -0.01 0.01 0.24 -0.06 0.03 0.01 -0.10 0.20 0.04 -0.00 -0.12 0.03 0.07 -0.04 -0.00 0.12 -0.08 -0.08 -0.15 0.18 -0.05 -0.10 0.03 -0.07 -0.18 -0.04 -0.35 0.16 -0.06 0.05 0.02 -0.00 -0.01 0.01 -0.07 0.14 0.02 -0.01 -0.00 -0.01 -0.16 -0.02 0.15 0.12 0.09 -0.09 0.16 0.11 -0.01 0.01 0.01 0.00 0.10 0.25 -0.11 -0.01 -0.00 0.01 0.03 0.01 -0.02 0.00 0.01 0.00 0.07 -0.23 -0.08 0.01 -0.01 0.01 -0.35 -0.11 -0.08 0.02 0.34 -0.13 0.01 0.00 -0.00 -0.15 -0.01 -0.09 -0.03 -0.03 -0.05 0.00 -0.00 -0.00 0.07 -0.08 0.12 0.00 0.07 0.04 -0.04 -0.00 -0.01 -0.08 -0.04 0.08 -0.04 0.08 -0.07 0.05 -0.04 -0.00 0.13 0.01 -0.01 0.19 0.02 -0.00 -0.01 -0.03 -0.23 -0.18 -0.15 0.43 -0.03 -0.02 -0.01 -0.01 -0.01 0.00 0.00 -0.03 -0.01 0.00 0.01 0.00 0.06 0.02 -0.08 -0.06 0.01 -0.00 -0.04 -0.07 0.00 0.01 0.01 0.00 -0.22 0.23 -0.39 0.00 -0.01 0.02 0.12 -0.01 -0.07 -0.00 -0.00 -0.00 0.02 -0.07 -0.01 0.00 -0.01 0.00 -0.34 -0.11 -0.09 0.04 0.39 0.13 -0.00 -0.00 0.00 0.02 0.02 0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.07 0.03 -0.03 -0.00 -0.08 0.01 0.02 -0.04 0.03 -0.03 0.04 -0.03 0.09 -0.04 0.06 -0.03 -0.06 -0.05 -0.05 0.11 -0.00 -0.03 0.14 -0.07 0.01 -0.03 -0.08 0.09 -0.21 -0.15 0.06 0.02 0.03 -0.00 -0.01 -0.00 -0.00 -0.02 -0.07 0.01 0.00 -0.01 -0.04 -0.04 0.21 -0.09 -0.03 0.03 -0.01 0.19 -0.01 0.01 -0.01 0.00 0.27 0.16 0.10 -0.01 -0.00 0.01 0.02 0.00 -0.00 0.00 -0.02 -0.00 -0.03 0.10 -0.02 0.00 -0.02 -0.01 -0.41 -0.13 -0.12 0.07 0.49 0.30 -0.00 -0.00 0.00 -0.01 0.08 -0.02 0.12 -0.01 -0.03 0.01 0.00 0.00 -0.18 0.05 0.02 0.00 -0.16 -0.10 0.00 0.01 -0.02 0.03 -0.00 0.00 -0.04 0.00 -0.02 -0.00 0.01 0.02 0.01 -0.04 -0.01 -0.09 -0.07 0.03 0.00 0.00 0.04 -0.01 0.05 0.03 0.14 0.05 0.03 -0.01 0.01 0.00 0.02 -0.02 0.07 0.01 -0.01 -0.00 -0.03 -0.02 0.07 0.06 -0.01 0.01 -0.27 0.10 0.00 0.00 -0.00 0.01 -0.06 -0.06 -0.00 0.00 0.00 -0.00 -0.01 -0.01 -0.02 -0.01 -0.01 -0.03 -0.13 0.37 0.03 -0.01 0.00 -0.02 0.10 0.00 -0.13 0.04 0.00 0.56 -0.01 -0.01 0.01 0.34 0.28 0.16 0.08 -0.07 -0.13 0.00 0.01 0.00 0.01 -0.10 0.24 0.01 0.09 -0.16 0.01 0.00 0.01 -0.02 -0.01 -0.00 0.00 -0.01 -0.02 0.00 0.02 -0.00 0.00 -0.00 0.02 0.01 -0.00 0.00 -0.00 -0.00 -0.05 0.01 -0.07 -0.02 -0.16 0.25 0.10 0.01 0.00 0.00 0.02 -0.03 -0.01 -0.02 0.00 -0.00 0.22 -0.06 0.08 -0.05 0.02 -0.01 0.20 0.07 -0.01 -0.00 0.00 -0.00 0.05 0.05 0.01 -0.00 0.00 0.01 0.04 -0.02 -0.05 -0.00 -0.02 -0.02 -0.01 0.02 0.16 0.01 -0.00 0.02 -0.08 -0.02 0.03 -0.03 -0.01 -0.43 -0.01 -0.00 0.00 0.23 0.18 0.11 -0.01 -0.05 -0.10 0.02 0.03 -0.03 -0.16 -0.19 0.59 0.01 -0.16 0.03 0.00 -0.00 -0.01 -0.02 -0.00 -0.01 0.02 -0.01 0.01 0.00 0.01 -0.01 -0.01 0.00 -0.00 0.23 0.06 -0.03 -0.08 0.13 0.30 -0.10 -0.12 0.22 -0.16 0.05 -0.01 0.01 -0.01 0.01 -0.05 0.09 -0.13 -0.00 -0.01 -0.01 0.13 -0.04 0.06 -0.09 0.06 -0.04 -0.06 0.08 -0.01 0.01 0.02 -0.01 -0.15 -0.31 0.10 0.02 -0.01 -0.04 -0.20 0.22 0.47 0.00 0.01 -0.01 0.10 -0.29 0.03 -0.00 -0.00 0.01 -0.04 -0.05 -0.22 0.01 0.06 0.14 -0.00 0.00 0.00 0.04 0.07 0.01 -0.11 -0.05 -0.09 -0.00 0.00 0.00 0.09 -0.04 0.04 -0.00 0.05 0.06 -0.01 0.00 -0.01 0.02 0.01 -0.01 -0.01 0.01 -0.00 -0.00 -0.01 0.00 0.02 -0.00 -0.00 -0.34 -0.08 0.03 -0.05 0.07 0.17 -0.05 0.11 0.12 0.16 -0.08 0.00 -0.01 0.01 -0.01 0.03 -0.05 0.14 -0.01 0.00 0.01 -0.03 0.01 -0.03 0.14 -0.05 0.04 0.18 -0.05 0.00 0.02 0.00 -0.00 -0.14 -0.15 -0.02 0.01 -0.01 -0.02 -0.14 0.17 0.35 -0.00 -0.02 0.01 -0.15 0.47 0.06 0.00 -0.01 0.01 -0.22 -0.06 -0.01 -0.00 0.20 -0.25 0.01 -0.00 -0.00 -0.15 -0.14 -0.07 0.11 0.07 0.13 -0.00 0.00 -0.01 -0.04 -0.01 0.05 -0.00 -0.01 -0.04 0.01 0.01 -0.00 -0.00 0.01 0.01 -0.01 0.01 -0.01 -0.00 -0.01 0.00 0.01 -0.01 0.00 -0.11 -0.02 -0.00 0.03 -0.03 -0.01 0.04 0.12 -0.06 -0.16 -0.13 -0.10 -0.00 -0.00 0.00 -0.02 0.03 -0.02 -0.02 -0.02 -0.02 0.48 -0.13 0.12 0.02 0.00 -0.00 -0.04 0.13 -0.02 0.01 0.01 0.01 -0.08 -0.27 0.15 -0.01 0.02 0.01 0.10 -0.19 -0.36 0.01 0.00 -0.00 -0.01 0.06 0.23 -0.00 -0.01 0.01 -0.11 -0.07 -0.21 0.02 0.13 0.10 0.02 0.00 -0.00 -0.21 -0.16 -0.11 -0.05 0.03 0.06 -0.01 0.02 -0.00 0.25 -0.09 0.04 -0.01 0.15 0.13 -0.01 0.01 0.00 -0.01 0.01 -0.00 0.01 -0.00 0.01 -0.00 -0.01 -0.00 0.01 0.02 -0.01 -0.06 -0.00 0.03 -0.04 0.02 -0.09 -0.03 -0.38 0.06 0.11 -0.10 -0.03 -0.00 -0.00 -0.00 -0.01 0.01 0.01 -0.02 -0.02 -0.00 0.42 -0.09 0.03 0.03 -0.01 0.01 -0.17 0.08 0.00 -0.02 -0.01 0.00 0.23 0.41 -0.11 0.00 -0.01 0.00 -0.01 0.12 0.21 -0.01 -0.00 0.01 -0.05 0.14 -0.03 0.01 0.02 0.02 0.15 0.00 -0.23 -0.03 -0.28 -0.14 0.00 -0.00 -0.00 -0.01 -0.01 -0.00 0.06 0.02 0.04 -0.01 0.00 0.01 0.21 -0.03 -0.07 0.00 0.20 -0.10 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 0.01 0.01 -0.01 -0.00 -0.12 -0.03 -0.04 -0.01 -0.00 -0.05 0.00 -0.01 -0.03 -0.38 -0.01 -0.08 0.00 -0.00 0.01 -0.04 0.08 -0.07 0.02 0.01 -0.00 -0.22 0.04 -0.00 -0.02 0.05 -0.04 -0.18 0.02 0.00 -0.01 -0.01 0.00 0.08 0.25 -0.12 0.00 -0.01 0.00 -0.03 0.09 0.16 0.01 -0.00 -0.02 -0.01 0.10 0.50 -0.00 0.00 -0.01 0.13 0.03 0.02 0.01 -0.10 0.22 0.03 0.01 -0.01 -0.31 -0.18 -0.17 -0.15 -0.00 -0.00 0.02 0.01 -0.01 -0.15 -0.02 0.17 0.00 -0.17 0.10 -0.01 -0.00 -0.01 -0.00 0.00 -0.01 0.00 -0.00 0.00 0.00 0.01 0.00 -0.01 -0.01 0.00 0.06 0.01 -0.01 -0.03 0.02 -0.06 0.03 0.35 -0.09 -0.01 -0.03 -0.02 -0.00 0.00 -0.01 0.04 -0.07 0.06 -0.02 -0.01 -0.02 0.30 -0.11 0.23 0.01 -0.02 0.02 0.14 0.17 -0.02 0.00 -0.02 0.01 -0.04 0.23 -0.23 0.00 -0.01 -0.00 -0.04 0.13 0.24 0.00 0.00 -0.00 0.03 -0.10 -0.04 -0.01 -0.02 -0.04 0.00 0.09 0.58 0.02 0.12 0.20 -0.01 0.00 -0.00 0.04 -0.01 0.03 0.04 0.02 0.04 -0.01 0.01 -0.00 0.15 -0.05 0.00 -0.01 0.07 0.09 -0.06 -0.03 0.07 0.14 0.05 -0.08 -0.09 0.08 -0.08 -0.02 -0.14 -0.04 -0.02 0.04 0.18 0.18 0.11 0.11 -0.01 0.02 0.06 -0.02 -0.09 0.03 -0.27 0.09 -0.01 -0.01 0.02 -0.03 0.21 -0.35 0.33 0.01 -0.00 -0.00 -0.04 0.01 -0.01 0.05 -0.14 0.12 -0.05 0.02 -0.00 -0.01 0.00 -0.00 0.03 0.03 0.01 0.00 -0.00 -0.01 -0.03 0.04 0.08 0.01 0.01 -0.01 0.09 -0.26 0.13 -0.00 0.01 0.00 0.08 -0.00 -0.16 -0.00 -0.08 0.11 -0.03 0.01 -0.02 0.10 -0.10 0.07 0.33 0.17 0.26 0.00 0.00 -0.01 -0.00 -0.02 0.05 -0.01 -0.08 0.18 -0.01 0.01 -0.03 -0.05 -0.02 0.03 0.05 -0.04 0.04 0.01 0.07 0.02 -0.02 -0.02 -0.08 0.15 0.01 -0.10 -0.00 0.00 0.00 -0.01 -0.05 0.04 -0.19 0.08 0.01 -0.03 0.02 -0.03 0.17 -0.30 0.36 0.01 0.00 -0.00 -0.04 0.01 -0.03 0.20 -0.16 0.12 -0.05 -0.00 -0.00 0.00 0.00 0.01 -0.02 -0.02 0.00 0.00 0.00 0.00 0.01 -0.02 -0.04 0.01 -0.00 -0.01 0.04 -0.10 0.10 -0.00 0.00 0.01 0.02 -0.02 -0.18 0.00 -0.03 0.07 -0.03 0.01 -0.02 0.09 -0.11 0.07 0.53 0.23 0.34 0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.01 -0.06 0.15 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 0.00 0.04 0.01 0.00 -0.00 0.00 -0.00 -0.03 -0.23 0.07 0.10 0.15 0.10 -0.00 -0.01 0.01 -0.10 0.17 -0.13 -0.01 0.00 -0.01 0.02 -0.00 -0.00 0.02 0.01 -0.01 0.46 -0.04 -0.02 -0.01 0.01 -0.01 0.05 0.00 0.05 -0.00 0.00 0.00 0.01 -0.02 -0.03 0.00 -0.01 -0.00 -0.08 0.24 -0.11 -0.02 0.01 -0.01 0.12 0.04 -0.01 -0.00 -0.12 0.26 0.00 -0.01 0.00 -0.02 0.02 -0.01 0.08 0.02 0.03 -0.02 0.00 -0.03 0.08 -0.01 -0.07 -0.06 -0.18 0.61 0.03 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.01 -0.00 -0.00 -0.01 -0.00 -0.00 0.01 0.01 0.33 0.07 0.01 0.01 -0.00 0.04 -0.06 -0.28 0.14 -0.04 -0.16 -0.09 -0.01 -0.02 0.01 -0.18 0.29 -0.20 -0.00 0.00 0.00 -0.01 -0.01 0.04 0.07 -0.02 0.00 -0.05 0.01 0.00 -0.00 0.02 -0.02 -0.02 -0.17 0.12 -0.00 0.01 -0.00 0.01 -0.04 -0.07 -0.01 -0.01 -0.00 -0.06 0.16 0.18 0.00 -0.01 -0.02 0.06 0.09 0.44 -0.00 -0.01 -0.04 -0.00 -0.00 -0.01 -0.03 -0.01 -0.02 0.36 0.12 0.18 0.01 0.00 0.01 -0.05 -0.00 0.06 0.03 0.08 -0.27 0.00 -0.03 -0.02 0.00 0.00 -0.00 -0.01 0.01 -0.01 0.00 0.01 0.00 0.00 -0.02 0.04 0.06 0.04 -0.14 -0.00 -0.01 -0.03 0.08 0.38 -0.18 -0.11 0.42 0.21 -0.01 -0.02 0.01 -0.21 0.35 -0.27 0.00 -0.00 0.00 0.01 -0.00 -0.01 0.04 0.01 -0.02 -0.14 0.03 0.00 0.00 -0.02 0.02 -0.01 0.12 -0.10 -0.00 -0.00 0.00 -0.00 0.04 0.06 0.01 -0.02 -0.01 -0.02 0.07 -0.01 0.00 0.00 0.02 -0.08 -0.07 -0.25 -0.00 0.05 -0.13 -0.01 -0.01 -0.01 0.03 0.04 0.01 0.28 0.09 0.14 -0.00 -0.02 0.01 0.07 0.05 -0.19 0.00 0.05 -0.04 -0.04 0.01 0.02 0.01 0.00 -0.00 0.01 -0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 -0.10 -0.00 -0.11 0.00 0.00 0.02 -0.06 -0.28 0.14 -0.14 0.57 0.28 0.00 0.01 -0.01 0.11 -0.17 0.13 0.01 0.00 -0.01 0.05 -0.03 0.09 -0.03 -0.00 0.01 -0.26 0.06 0.00 0.00 0.02 -0.02 -0.00 -0.12 0.10 0.00 0.00 0.00 0.01 -0.04 -0.07 0.01 -0.03 -0.02 -0.04 0.15 0.01 0.01 -0.01 -0.01 -0.03 0.04 0.33 0.01 0.04 -0.06 0.01 0.00 0.00 -0.08 -0.05 -0.04 -0.17 -0.05 -0.07 -0.01 -0.02 0.01 0.11 0.06 -0.26 0.00 0.06 -0.03 0.50 0.01 -0.03 -0.10 -0.02 0.04 -0.10 0.04 -0.05 -0.04 -0.03 -0.00 -0.03 0.01 0.04 -0.59 -0.08 -0.07 0.02 -0.02 0.05 -0.04 -0.15 0.08 -0.06 0.10 0.04 -0.01 0.01 -0.00 0.03 -0.06 0.06 0.01 -0.00 -0.01 -0.10 0.01 0.06 0.11 -0.03 0.02 -0.20 0.06 -0.00 -0.00 0.00 -0.01 0.09 0.02 0.06 -0.01 0.01 -0.01 -0.05 0.05 0.12 0.02 0.01 0.00 0.08 -0.23 -0.13 0.01 -0.00 -0.00 -0.03 0.01 0.13 0.01 0.01 0.02 -0.02 0.00 0.00 0.04 0.01 0.02 0.12 0.03 0.03 0.00 -0.00 -0.00 0.05 0.02 -0.11 -0.02 -0.03 0.25 0.08 -0.05 0.06 -0.01 0.00 0.00 -0.02 0.02 -0.01 -0.00 0.02 -0.00 -0.02 -0.01 -0.01 0.29 0.10 -0.20 -0.00 0.00 -0.00 0.01 0.04 -0.03 -0.07 0.15 0.07 0.01 0.01 -0.01 0.09 -0.16 0.12 -0.03 -0.00 0.02 0.09 0.01 -0.09 -0.05 -0.02 0.02 0.56 -0.12 -0.01 -0.00 -0.00 0.00 0.02 0.05 -0.02 -0.00 -0.00 -0.00 -0.00 0.01 0.02 -0.01 -0.01 -0.01 -0.05 0.15 0.17 -0.01 0.01 -0.00 0.07 -0.00 -0.17 -0.00 -0.05 0.20 0.01 0.00 0.00 -0.11 -0.06 -0.06 -0.13 -0.04 -0.06 0.01 -0.01 0.02 -0.05 0.06 -0.12 0.03 0.17 -0.44 0.01 0.42 -0.24 -0.02 -0.03 0.03 0.04 -0.05 0.05 -0.02 -0.15 -0.01 -0.01 0.00 0.06 0.11 -0.09 0.51 -0.00 -0.00 -0.05 0.01 0.08 -0.04 -0.15 0.28 0.12 -0.01 -0.00 0.01 0.02 -0.04 -0.01 -0.02 -0.00 0.01 -0.02 0.02 -0.06 0.04 0.02 -0.02 0.34 -0.09 -0.00 0.00 -0.00 0.01 -0.03 0.05 -0.06 0.00 0.00 0.00 -0.03 -0.02 0.02 0.01 -0.01 -0.03 0.00 0.01 0.13 -0.01 0.00 -0.00 0.04 -0.00 -0.10 0.00 -0.02 0.13 0.00 0.00 -0.00 -0.02 -0.03 -0.00 -0.03 -0.01 -0.01 0.01 -0.02 0.02 -0.04 0.03 -0.03 0.03 0.14 -0.31 0.06 0.02 -0.01 -0.01 -0.01 0.00 -0.01 0.00 0.00 -0.00 -0.01 -0.00 -0.04 0.00 0.00 0.65 0.12 0.07 0.00 -0.00 -0.00 0.03 0.15 -0.07 0.14 -0.07 -0.00 0.01 0.01 -0.01 0.08 -0.14 0.11 0.02 -0.00 -0.01 -0.06 0.00 0.03 -0.07 -0.01 0.02 -0.31 0.08 0.00 0.00 -0.00 0.01 -0.04 0.01 -0.05 0.00 -0.00 -0.00 -0.01 0.01 0.03 -0.01 -0.02 0.01 -0.14 0.37 -0.02 0.01 -0.00 0.01 -0.02 -0.02 -0.04 -0.01 0.02 -0.21 0.01 -0.00 0.01 -0.09 -0.04 -0.05 -0.16 -0.06 -0.10 -0.01 0.01 -0.01 0.04 -0.02 -0.00 -0.03 -0.08 0.29 0.03 0.32 0.62 0.01 -0.01 -0.04 -0.02 -0.01 -0.04 -0.02 -0.12 -0.05 0.01 -0.08 -0.28 -0.00 -0.18 0.23 -0.04 0.04 0.01 0.09 0.22 -0.12 -0.08 0.07 0.01 0.00 0.00 0.01 -0.15 0.16 -0.21 0.01 -0.00 0.00 -0.01 -0.00 -0.01 0.13 0.02 -0.03 -0.09 0.06 -0.00 -0.01 -0.00 0.01 -0.06 0.02 -0.08 0.01 -0.01 -0.00 -0.07 0.02 0.08 0.00 0.02 0.00 0.03 -0.10 -0.03 -0.00 -0.00 0.01 0.02 -0.01 -0.09 -0.00 0.04 -0.07 -0.01 -0.00 -0.00 0.07 0.05 0.03 0.17 0.06 0.09 0.00 0.00 -0.01 0.01 -0.01 0.01 -0.00 -0.03 0.07 0.02 -0.11 -0.00 -0.00 0.01 0.00 -0.00 0.01 0.00 0.00 0.02 -0.00 -0.01 0.04 -0.05 0.04 -0.19 0.94 0.01 -0.01 0.01 0.01 0.01 -0.03 -0.11 0.17 0.06 -0.00 0.00 0.00 -0.00 0.00 -0.02 -0.00 0.00 0.00 0.03 -0.00 -0.00 0.04 0.01 -0.01 0.03 -0.01 -0.00 0.00 0.00 0.00 -0.05 -0.01 -0.04 -0.00 -0.00 -0.00 0.01 0.01 0.00 0.01 -0.00 -0.01 0.00 0.00 0.02 -0.00 -0.00 -0.00 0.04 0.01 -0.01 0.00 0.02 0.01 0.00 0.00 0.00 -0.03 -0.02 -0.02 0.01 0.01 0.00 0.00 -0.00 0.00 0.01 0.02 -0.06 0.00 0.01 -0.04 -0.01 0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.01 0.38 -0.39 0.35 0.01 -0.01 -0.02 0.01 0.00 0.00 -0.01 0.00 0.01 0.03 -0.08 -0.10 -0.00 -0.00 0.00 0.01 0.01 -0.04 0.10 0.03 -0.03 0.01 0.05 -0.00 0.00 0.00 0.00 -0.02 -0.00 -0.02 -0.06 0.00 -0.03 0.63 0.37 0.05 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 0.00 -0.00 -0.06 -0.01 0.01 -0.00 -0.05 0.01 -0.00 0.00 0.00 0.00 -0.03 0.01 0.01 -0.01 -0.03 -0.00 0.00 0.00 0.01 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 0.00 -0.00 0.00 -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 -0.02 0.00 -0.13 0.15 0.25 -0.12 -0.02 -0.02 -0.01 0.00 0.01 0.02 -0.08 -0.11 -0.00 -0.01 0.01 0.00 0.03 -0.14 0.09 0.03 -0.03 0.02 0.15 -0.00 -0.01 -0.01 -0.03 0.25 0.07 0.18 -0.00 0.00 0.00 0.03 0.00 -0.01 0.01 -0.00 0.01 -0.02 0.05 -0.12 -0.03 -0.04 0.01 0.58 0.11 -0.08 0.03 0.52 -0.12 -0.01 0.01 0.01 0.03 -0.13 0.03 0.07 -0.06 -0.13 0.00 -0.00 0.00 -0.01 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.05 -0.02 0.02 0.06 -0.06 0.05 0.03 -0.06 -0.06 -0.13 -0.02 -0.03 0.04 -0.02 -0.04 -0.13 0.45 0.53 -0.00 -0.01 0.00 0.01 0.01 -0.06 -0.51 -0.13 0.16 0.01 0.07 -0.00 0.00 0.00 0.01 -0.06 -0.01 -0.04 -0.01 0.00 -0.00 0.09 0.06 0.01 0.01 -0.00 0.01 -0.01 0.04 -0.10 -0.00 -0.01 0.00 0.07 0.02 -0.00 0.01 0.06 -0.01 -0.01 0.02 0.01 0.04 -0.19 0.05 0.13 -0.08 -0.17 0.00 -0.00 -0.00 -0.04 0.01 0.00 0.00 0.05 0.01 0.01 0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.01 0.01 0.05 -0.05 0.04 -0.03 0.03 0.06 0.07 0.02 0.02 0.01 -0.00 -0.02 -0.03 0.12 0.20 0.00 0.01 -0.00 -0.02 -0.01 0.05 -0.15 -0.06 0.07 0.00 -0.07 0.00 -0.00 -0.00 -0.01 0.06 0.02 0.04 -0.01 0.00 -0.00 0.08 0.04 0.00 -0.00 0.00 -0.00 0.01 -0.03 0.06 -0.01 -0.01 0.00 0.19 0.04 -0.04 0.01 0.17 -0.04 0.02 -0.05 -0.02 -0.10 0.54 -0.13 -0.30 0.22 0.49 -0.01 0.02 0.01 0.20 -0.06 -0.01 -0.00 -0.23 -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 -0.02 -0.00 -0.00 -0.02 0.02 -0.02 0.04 -0.07 -0.08 0.02 0.00 0.01 -0.00 0.00 -0.00 0.01 -0.02 -0.01 -0.00 -0.05 0.03 0.01 0.14 -0.57 0.02 -0.00 -0.00 0.05 0.68 -0.01 0.00 0.01 0.01 -0.09 -0.03 -0.06 0.00 -0.00 0.00 -0.04 -0.02 -0.01 -0.00 0.00 -0.00 0.00 -0.01 0.01 0.00 -0.00 -0.00 -0.06 -0.01 0.07 0.00 -0.04 0.01 0.01 -0.01 -0.01 -0.03 0.17 -0.04 -0.10 0.07 0.15 0.01 -0.01 -0.01 -0.17 0.05 0.00 0.00 0.19 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 -0.01 0.01 0.03 -0.03 0.02 -0.03 0.05 0.07 0.03 0.01 0.01 0.00 -0.00 -0.00 -0.00 0.02 0.04 -0.00 0.01 -0.02 0.07 -0.07 0.22 -0.03 -0.01 0.01 -0.05 -0.22 -0.00 -0.00 -0.00 -0.01 0.07 0.02 0.05 -0.00 0.00 -0.00 0.04 0.02 0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.02 -0.00 -0.00 0.00 0.06 0.01 -0.02 0.00 0.06 -0.02 0.01 -0.01 -0.01 -0.03 0.16 -0.04 -0.08 0.06 0.14 0.03 -0.04 -0.02 -0.55 0.16 0.03 0.01 0.62 0.28 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.03 -0.02 0.07 0.01 -0.01 -0.01 -0.20 0.34 0.42 0.35 0.08 0.08 0.01 -0.00 -0.01 -0.03 0.09 0.10 0.00 -0.01 0.01 -0.00 0.02 -0.09 -0.10 -0.02 0.03 0.00 0.11 -0.00 -0.01 -0.02 -0.04 0.38 0.08 0.29 -0.00 0.00 0.00 0.02 -0.01 -0.02 -0.02 0.00 -0.02 0.05 -0.14 0.31 0.01 0.01 -0.01 -0.25 -0.05 0.04 -0.01 -0.20 0.04 -0.00 0.01 0.00 -0.00 -0.09 0.01 0.05 -0.02 -0.05 -0.00 0.00 -0.00 0.03 -0.00 -0.02 -0.01 -0.02 0.03 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.03 0.00 -0.02 -0.00 0.00 0.01 0.11 -0.19 -0.22 0.58 0.11 0.14 0.00 -0.00 0.00 -0.00 0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 0.02 -0.01 0.00 0.00 -0.02 -0.01 0.00 0.00 0.01 0.02 -0.20 -0.04 -0.15 0.00 -0.00 -0.00 -0.00 0.01 0.01 -0.04 0.01 -0.03 0.08 -0.23 0.48 -0.01 -0.02 0.01 0.27 0.05 -0.04 0.01 0.24 -0.06 -0.00 0.01 0.00 0.00 -0.13 0.02 0.08 -0.03 -0.08 -0.00 -0.00 -0.00 0.01 0.01 -0.03 -0.01 0.01 0.07 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.03 0.01 0.08 -0.45 -0.11 -0.00 0.00 0.00 0.08 0.00 0.03 -0.10 -0.33 0.60 0.01 0.00 -0.00 -0.14 -0.07 0.01 -0.00 -0.00 0.01 0.01 0.04 0.02 0.01 0.01 0.01 -0.01 -0.01 -0.21 -0.01 -0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.02 -0.04 0.11 0.04 -0.02 -0.00 -0.00 0.00 -0.02 0.07 -0.01 0.03 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.03 -0.02 0.03 -0.00 0.00 0.03 0.05 0.03 -0.44 0.00 -0.03 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 -0.03 -0.01 -0.10 0.51 0.12 0.00 -0.00 -0.00 0.01 -0.00 0.01 -0.00 -0.03 0.06 -0.03 -0.01 0.01 0.47 0.23 -0.05 -0.00 -0.00 0.02 0.01 0.04 0.02 -0.02 -0.03 -0.03 -0.02 -0.02 -0.38 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 0.01 -0.00 -0.10 -0.03 0.00 -0.00 -0.00 0.00 -0.02 0.07 -0.01 0.07 -0.01 -0.01 -0.00 0.01 -0.00 0.01 0.01 -0.01 0.00 -0.11 0.06 0.03 -0.00 0.00 0.02 0.02 0.01 -0.49 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 -0.04 -0.01 -0.00 -0.00 0.00 0.08 0.01 0.03 -0.07 -0.23 0.43 -0.03 -0.01 0.01 0.56 0.27 -0.06 -0.00 0.00 -0.03 -0.01 -0.04 -0.02 -0.02 -0.04 -0.03 0.02 0.02 0.44 -0.01 0.00 -0.00 0.01 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.00 0.01 -0.03 0.01 0.01 -0.01 -0.00 0.01 -0.00 0.03 -0.12 0.02 -0.03 0.00 0.00 -0.00 0.01 -0.00 0.01 0.00 -0.01 0.00 -0.10 0.06 -0.02 0.00 -0.00 -0.01 0.00 0.00 0.36 -0.01 0.02 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.01 -0.03 -0.01 -0.10 0.49 0.12 0.00 -0.00 -0.00 -0.39 -0.01 -0.17 -0.05 -0.18 0.32 0.02 0.01 -0.00 -0.37 -0.17 0.04 -0.00 0.00 -0.02 -0.00 -0.01 -0.01 0.01 0.03 0.02 0.01 0.01 0.30 0.02 0.00 0.01 0.04 -0.03 -0.03 0.00 -0.00 0.00 -0.00 0.01 -0.01 0.01 0.01 -0.02 -0.03 -0.01 -0.01 -0.01 0.02 -0.00 0.09 -0.35 0.07 0.00 0.01 -0.01 -0.00 -0.00 0.00 0.01 -0.00 -0.01 -0.00 0.04 -0.02 0.01 -0.00 0.00 0.01 0.02 0.01 -0.13 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 -0.02 -0.00 -0.05 0.24 0.06 0.00 0.00 -0.00 -0.03 -0.00 -0.02 -0.05 -0.16 0.30 0.01 0.00 -0.00 -0.14 -0.07 0.02 0.00 0.00 0.04 0.00 -0.00 0.02 0.00 0.01 0.01 -0.02 -0.02 -0.57 0.00 -0.00 0.00 -0.01 0.01 0.01 -0.00 0.00 -0.00 0.01 -0.01 0.01 0.00 0.01 -0.02 0.03 0.01 -0.01 -0.00 -0.01 0.00 -0.05 0.22 -0.04 0.10 -0.01 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 0.02 -0.01 -0.04 0.00 -0.00 -0.03 -0.04 -0.02 0.63 -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 -0.02 -0.00 -0.06 0.30 0.08 0.00 -0.00 0.00 0.46 0.01 0.20 -0.01 -0.05 0.09 0.01 0.01 -0.00 -0.22 -0.11 0.03 -0.00 0.00 -0.02 -0.01 -0.06 -0.03 0.01 0.02 0.02 0.01 0.02 0.40 -0.02 -0.00 -0.02 -0.07 0.05 0.05 0.00 -0.00 0.00 -0.00 0.01 -0.01 0.01 0.00 -0.01 -0.08 -0.02 0.00 0.00 -0.04 0.01 -0.15 0.59 -0.10 0.08 -0.02 -0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.02 -0.00 0.01 -0.00 0.00 -0.00 0.00 0.00 0.01 0.00 -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 -0.00 -0.03 0.14 0.04 -0.01 -0.01 0.00 0.67 0.02 0.29 -0.00 -0.01 0.02 0.01 0.00 -0.00 -0.11 -0.06 0.01 -0.00 -0.00 0.01 0.00 0.02 0.01 0.00 0.01 0.01 -0.00 -0.01 -0.15 -0.04 -0.00 -0.02 -0.03 0.01 0.00 0.00 -0.00 0.00 -0.02 0.04 -0.03 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.04 -0.01 0.15 -0.58 0.10 -0.11 0.03 0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.08 -0.04 -0.00 0.00 0.00 -0.00 -0.01 -0.01 0.03 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.02 0.10 0.02 -0.00 -0.00 -0.00 -0.02 0.00 -0.01 -0.01 0.00 -0.02 -0.01 -0.00 0.00 0.16 0.07 -0.02 0.00 0.00 -0.00 -0.00 -0.01 -0.00 -0.01 0.00 0.00 0.00 0.00 0.04 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.01 -0.03 -0.01 0.00 0.49 0.15 -0.02 -0.00 -0.00 0.00 -0.02 0.06 -0.01 0.08 -0.01 -0.01 0.01 -0.04 0.02 -0.07 -0.01 0.14 -0.04 0.71 -0.38 0.00 0.00 0.00 -0.00 -0.01 -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 -0.01 -0.00 -0.02 0.10 0.02 -0.00 -0.00 0.00 0.04 0.00 0.02 -0.01 0.03 -0.05 0.00 0.00 -0.00 -0.06 -0.03 0.01 0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.02 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.05 -0.02 0.01 0.78 0.25 -0.03 -0.01 0.00 0.00 -0.00 -0.00 0.00 0.08 -0.01 -0.01 -0.00 0.03 -0.01 0.01 0.01 -0.03 0.03 -0.47 0.25 0.00 0.00 0.00 -0.01 -0.02 -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 -0.01 -0.00 -0.13 -0.16 0.03 -0.02 0.01 0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.02 0.12 0.03 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.01 0.01 0.22 -0.18 -0.22 0.03 -0.03 0.03 -0.33 0.68 -0.47 0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.05 -0.01 0.07 -0.01 -0.01 0.00 -0.00 -0.00 -0.01 0.00 0.02 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -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 0.01 -0.03 -0.01 0.03 0.04 -0.01 0.07 0.02 0.05 0.01 0.01 -0.02 0.00 0.00 -0.00 -0.01 -0.01 0.00 0.00 0.01 0.00 -0.01 -0.10 -0.03 0.00 0.00 0.00 0.00 0.00 0.02 -0.03 0.02 0.03 0.45 -0.38 -0.46 -0.01 0.01 -0.01 0.12 -0.24 0.17 0.00 0.00 0.00 -0.06 -0.02 0.01 -0.03 0.01 0.00 -0.00 -0.04 0.01 0.54 -0.05 -0.04 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.01 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 -0.07 -0.02 -0.02 -0.02 0.01 -0.00 -0.01 -0.02 0.01 0.02 -0.03 -0.00 -0.00 0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.04 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.04 0.02 -0.02 -0.02 -0.33 0.27 0.33 0.01 -0.01 0.01 -0.06 0.12 -0.09 0.00 0.00 0.00 -0.08 -0.03 0.01 -0.05 0.01 0.00 0.02 -0.15 0.03 0.79 -0.07 -0.06 0.00 0.00 -0.00 -0.01 0.00 0.01 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 0.01 0.00 0.03 0.04 -0.01 0.01 0.00 0.01 -0.00 -0.01 0.02 0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.01 -0.05 -0.02 0.12 0.82 0.22 0.00 0.00 0.00 0.00 -0.02 0.07 -0.00 0.00 -0.00 0.01 -0.01 -0.01 -0.00 0.00 -0.00 0.04 -0.09 0.06 0.00 0.00 -0.00 -0.02 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 0.08 -0.01 -0.01 0.00 0.00 -0.01 -0.05 0.01 0.08 0.00 -0.01 0.00 0.01 0.03 0.01 -0.14 -0.41 -0.18 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 -0.01 -0.00 -0.01 -0.01 0.00 -0.01 -0.00 -0.00 -0.01 -0.02 0.03 0.00 0.00 0.00 -0.02 -0.01 0.00 0.00 0.02 0.01 -0.05 -0.35 -0.10 -0.00 -0.01 -0.01 0.00 0.01 -0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 0.03 -0.02 0.00 0.00 -0.00 -0.06 -0.02 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.02 0.00 -0.04 -0.36 0.07 0.66 0.02 -0.09 0.03 0.01 0.03 0.01 -0.16 -0.46 -0.20 -0.05 0.02 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.02 0.01 0.02 0.02 -0.00 0.02 0.00 0.01 0.00 0.01 -0.02 0.00 0.00 0.00 -0.02 -0.01 0.00 -0.00 -0.02 -0.01 0.04 0.29 0.08 -0.00 -0.00 -0.00 -0.00 -0.01 0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.02 -0.04 0.03 0.00 -0.00 0.00 -0.02 -0.01 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 0.00 -0.00 0.02 0.00 -0.04 -0.30 0.06 0.55 0.01 -0.08 0.02 -0.02 -0.04 -0.02 0.21 0.61 0.27 0.06 -0.02 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.71 0.66 -0.07 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.03 -0.01 -0.00 -0.02 -0.02 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.01 -0.01 -0.04 -0.05 0.01 -0.10 0.14 -0.11 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 -0.00 0.02 0.02 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.04 -0.04 0.07 0.01 -0.03 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.07 0.69 0.72 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 0.00 0.01 0.00 -0.02 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 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 3674.96176 3964.10858 5034.94844 0.9997 -0.02392 -0.0061 0.02375 0.99935 -0.02724 0.00675 0.02709 0.99961 asymmetric 1 0.02357 0.02185 0.01720 0.49109 0.45527 0.35844 608390.2 50.47 59.70 71.97 84.68 89.04 99.72 105.45 125.76 142.02 152.58 166.30 174.28 204.31 216.78 250.92 254.61 272.75 293.01 303.77 312.32 320.39 337.41 368.82 375.15 397.63 462.30 479.11 524.05 538.59 577.39 612.37 670.51 676.77 694.08 703.71 732.29 745.05 755.70 771.46 797.87 821.06 900.86 916.54 970.26 994.41 1018.19 1040.43 1061.21 1070.62 1139.96 1177.35 1261.49 1306.66 1340.42 1410.94 1438.48 1490.43 1581.51 1898.13 2409.13 2423.23 2437.78 2440.18 2455.42 2475.24 2489.91 2498.95 4850.18 4927.54 4979.22 4998.08 5028.17 5094.02 5143.88 5174.92 5226.54 5323.18 5373.82 5382.92 5418.75 5430.22 5444.22 5548.37 5561.16 0.231724 0.256704 0.257648 0.177748 -1012.267166 -1012.242186 -1012.241242 -1012.321141 161.084 85.978 168.163 0.000 0.000 0.000 0.889 2.981 42.189 0.889 2.981 32.661 159.307 80.016 93.312 1 0.594 1.982 5.519 2 0.594 1.981 5.186 3 0.595 1.978 4.817 4 0.596 1.974 4.495 5 0.597 1.972 4.396 6 0.598 1.969 4.173 7 0.599 1.967 4.063 8 0.601 1.958 3.717 9 0.604 1.950 3.480 10 0.605 1.944 3.340 11 0.608 1.936 3.173 12 0.609 1.932 3.082 13 0.615 1.911 2.777 14 0.618 1.902 2.664 15 0.627 1.874 2.388 16 0.628 1.871 2.360 17 0.633 1.854 2.232 18 0.639 1.835 2.100 19 0.643 1.824 2.034 20 0.646 1.815 1.983 21 0.648 1.807 1.937 22 0.654 1.788 1.844 23 0.666 1.752 1.687 24 0.669 1.745 1.657 25 0.678 1.717 1.556 26 0.707 1.633 1.303 27 0.715 1.610 1.246 28 0.738 1.546 1.104 29 0.745 1.525 1.062 30 0.767 1.467 0.958 31 0.787 1.415 0.873 32 0.823 1.325 0.749 33 0.827 1.316 0.736 34 0.839 1.289 0.704 35 0.845 1.274 0.686 36 0.864 1.230 0.636 37 0.873 1.210 0.615 38 0.880 1.194 0.598 39 0.891 1.170 0.574 40 0.910 1.130 0.535 41 0.927 1.095 0.503 0.174360e-81 -81.758554 -188.256028 0.671117e+25 24.826798 57.165815 0.417288e-96 -96.379564 -221.922148 1 0.590009e+01 0.770859 1.774968 2 0.498579e+01 0.697734 1.606592 3 0.413269e+01 0.616233 1.418929 4 0.350919e+01 0.545207 1.255385 5 0.333598e+01 0.523224 1.204767 6 0.297591e+01 0.473620 1.090550 7 0.281278e+01 0.449136 1.034173 8 0.235340e+01 0.371695 0.855859 9 0.207961e+01 0.317981 0.732179 10 0.193287e+01 0.286203 0.659006 11 0.176981e+01 0.247927 0.570872 12 0.168664e+01 0.227021 0.522736 13 0.143116e+01 0.155687 0.358484 14 0.134552e+01 0.128891 0.296783 15 0.115385e+01 0.062151 0.143108 16 0.113617e+01 0.055443 0.127663 17 0.105593e+01 0.023634 0.054419 18 0.977718e+00 -0.009787 -0.022534 19 0.940306e+00 -0.026731 -0.061550 20 0.912338e+00 -0.039844 -0.091745 21 0.887288e+00 -0.051935 -0.119586 22 0.838206e+00 -0.076649 -0.176491 23 0.759065e+00 -0.119721 -0.275668 24 0.744648e+00 -0.128049 -0.294844 25 0.697007e+00 -0.156763 -0.360960 26 0.584576e+00 -0.233159 -0.536869 27 0.560066e+00 -0.251761 -0.579701 28 0.501794e+00 -0.299474 -0.689565 29 0.484906e+00 -0.314343 -0.723801 30 0.443712e+00 -0.352899 -0.812581 31 0.410773e+00 -0.386399 -0.889716 32 0.363149e+00 -0.439915 -1.012942 33 0.358476e+00 -0.445539 -1.025892 34 0.345973e+00 -0.460958 -1.061395 35 0.339265e+00 -0.469461 -1.080975 36 0.320335e+00 -0.494396 -1.138389 37 0.312326e+00 -0.505391 -1.163706 38 0.305837e+00 -0.514510 -1.184704 39 0.296543e+00 -0.527912 -1.215562 40 0.281756e+00 -0.550127 -1.266713 41 0.269518e+00 -0.569412 -1.311120 0.160616e+11 10.205788 23.499694 1 0.642124e+01 0.807619 1.859611 2 0.551080e+01 0.741215 1.706710 3 0.466283e+01 0.668649 1.539622 4 0.404463e+01 0.606879 1.397390 5 0.387324e+01 0.588075 1.354092 6 0.351762e+01 0.546249 1.257785 7 0.335687e+01 0.525935 1.211010 8 0.290592e+01 0.463284 1.066752 9 0.263887e+01 0.421418 0.970351 10 0.249649e+01 0.397331 0.914887 11 0.233908e+01 0.369046 0.849759 12 0.225919e+01 0.353952 0.815005 13 0.201599e+01 0.304487 0.701108 14 0.193542e+01 0.286775 0.660325 15 0.175753e+01 0.244903 0.563909 16 0.174132e+01 0.240879 0.554645 17 0.166832e+01 0.222280 0.511820 18 0.159815e+01 0.203617 0.468846 19 0.156498e+01 0.194508 0.447871 20 0.154037e+01 0.187624 0.432020 21 0.151847e+01 0.181406 0.417703 22 0.147601e+01 0.169088 0.389341 23 0.140894e+01 0.148894 0.342840 24 0.139694e+01 0.145178 0.334284 25 0.135780e+01 0.132835 0.305865 26 0.126924e+01 0.103543 0.238418 27 0.125078e+01 0.097182 0.223769 28 0.120838e+01 0.082202 0.189278 29 0.119652e+01 0.077918 0.179413 30 0.116849e+01 0.067625 0.155713 31 0.114710e+01 0.059600 0.137234 32 0.111796e+01 0.048427 0.111508 33 0.111523e+01 0.047364 0.109059 34 0.110803e+01 0.044550 0.102581 35 0.110424e+01 0.043062 0.099153 36 0.109381e+01 0.038943 0.089670 37 0.108953e+01 0.037240 0.085748 38 0.108612e+01 0.035878 0.082611 39 0.108132e+01 0.033956 0.078186 40 0.107392e+01 0.030973 0.071317 41 0.106801e+01 0.028577 0.065801 0.100000e+01 0.000000 0.000000 0.136291e+09 8.134468 18.730305 0.306579e+07 6.486542 14.935816 as ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3986 -2.9523 -1.3184 3.5228 -118.5991 -109.2123 -104.8530 0.6293 0.1789 2.5800 -7.7110 1.6758 6.0352 0.6293 0.1789 2.5800 4.1197 -65.6590 -32.2910 -23.7039 -11.7355 -25.4857 -13.2265 -2.7711 3.1960 -10.8300 -2204.1034 -1695.1372 -958.7839 77.7351 67.9376 16.5864 48.1275 -41.3276 28.3661 -701.8010 -529.1752 -522.1116 16.9917 16.4849 -33.9174 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1012.4988896 2.09E-9 1.371E-5 0.2317236 0.2567037 -1012.2421859 -1012.2412417 -1012.3211411 -0.9552778,3.8650155,-2.9097377,-0.6106785,-2.5187464,-3.5094237 C01[X(B1F3H17O9)] -1.0531317 -0.8257903 0.3604695 1.7413117 0.0448766 0.0427233 -0.0361873 1.7791029 -0.072618 0.0214344 -0.0776641 1.902061 -0.9550003 -0.0222625 -0.2513204 0.0152208 -0.5108576 -0.0005397 -0.2390211 -0.0290667 -0.8864872 -0.5865786 0.0698425 0.105726 0.0758448 -0.7426958 -0.2748128 0.0865542 -0.2266562 -0.9230127 -0.8475226 -0.1929247 0.2249074 -0.1830343 -0.5632293 0.1298498 0.2189347 0.131938 -0.693458 -0.9372618 -0.0515964 -0.0618173 -0.0263311 -1.1647009 0.1269418 -0.0501319 0.0814753 -1.0136282 0.4200127 0.1106963 -0.2098834 0.1232448 0.2889505 -0.1023787 -0.2257818 -0.088224 0.6581185 0.2162223 -0.0220383 -0.0454019 -0.044284 0.2691687 -0.0397082 -0.0815534 -0.0400695 0.3474459 0.289737 0.0480409 0.0455365 0.0493332 0.501857 0.2574509 0.0614555 0.282379 0.47991 0.5279057 -0.2514941 0.0400326 -0.2696526 0.510151 -0.1018981 0.0528829 -0.1067702 0.3093575 -1.0121408 0.0171814 -0.0259813 0.0155573 -0.5068096 -0.1484806 -0.0019895 -0.1706176 -0.6493431 0.803586 0.0230337 0.2100537 0.0464949 0.2476695 0.0647581 0.174301 0.052388 0.3129738 -0.6718584 0.001122 -0.1116318 -0.017293 -0.8515125 -0.0602877 -0.1492072 -0.0491323 -0.8118131 0.4219204 0.0586837 0.0162686 0.1179316 0.3011713 -0.0289592 0.0107714 -0.0134537 0.310186 0.3526359 0.0118605 -0.0079541 -0.0315519 0.2169822 0.0554103 0.021246 0.0807999 0.2286459 0.3640824 -0.1264854 0.0552487 -0.1590809 0.6582042 -0.0694851 0.0764306 -0.1045481 0.2981719 -0.7342772 -0.019931 0.0881656 -0.0391578 -0.7224014 -0.1458776 0.1074699 -0.1205563 -0.8645409 0.2659326 0.0034185 -0.01118 0.0152015 0.3875702 -0.0472573 -0.0289742 -0.0770883 0.3968142 -0.5044249 0.0508682 0.1240204 0.0520623 -0.6499359 0.1531055 0.0992521 0.1049419 -0.7945534 0.29073 -0.0587987 -0.1020753 -0.0356112 0.306942 0.0396214 -0.0524109 0.0336856 0.5365444 -0.939933 -0.0359229 0.0029232 0.0002548 -0.74882 0.1164202 0.029745 0.0726859 -0.8964097 0.5172657 0.1804171 0.0886174 0.1456546 0.3340217 -0.0220128 0.0569403 -0.0032464 0.3518163 -0.6499106 0.0581237 0.0983159 0.0333768 -0.8861768 0.0158153 0.104476 0.0412237 -0.7434751 0.446484 0.0344248 -0.2150231 0.0380216 0.3267558 0.0024725 -0.2642317 -0.0118457 0.491112 0.2341814 0.0510314 0.0113011 0.074069 0.3991684 0.0608509 0.0665695 0.0773562 0.3926446 -0.8316261 -0.0594537 -0.0502547 -0.0928064 -0.6582413 -0.1590834 -0.025913 -0.1180065 -0.666127 0.3183283 0.0022411 0.0981146 0.0120838 0.2920923 0.0301571 0.0571996 0.0561768 0.346969 0.4709607 -0.0538969 -0.1306082 -0.0697229 0.2849767 0.0900108 -0.1060581 0.0768748 0.4473309 -0.7988646 0.1106154 -0.097771 0.1704666 -0.8214378 -0.1281533 -0.1214166 -0.1148296 -0.6966402 0.4168533 -0.0334457 -0.0650596 -0.023665 0.3132423 0.0183187 -0.0119794 0.040375 0.2477837 0.3712487 0.0517725 0.1340069 0.0435599 0.408792 0.2403694 0.1130056 0.219475 0.581603 97.6067358|2.1302413|90.8769612|-0.9867535|2.3198183|98.6650952 -0.000032929 0.000016915 -0.000029973 0.000014873 -0.000004841 0.000003807 -0.000001988 0.000008943 0.000007922 0.000007989 -0.000003389 -0.000002077 0.000013944 -0.000039798 0.000016551 -0.000006476 0.000002855 -0.000010731 0.000003514 0.000005991 0.000001993 0.000013055 0.000059091 0.000001551 -0.000021410 0.000026119 -0.000001931 0.000000235 -0.000005990 0.000006918 0.000006022 0.000006881 -0.000000106 -0.000005630 0.000010194 0.000003418 0.000007387 0.000004298 -0.000002025 0.000004143 -0.000002865 -0.000002963 0.000000757 0.000001118 -0.000001386 -0.000012326 -0.000029322 0.000007558 -0.000004764 -0.000008604 -0.000009901 0.000010358 -0.000001348 0.000013059 -0.000022135 -0.000002321 -0.000011200 0.000004003 -0.000035740 0.000006475 0.000019333 0.000007245 0.000005847 -0.000008862 -0.000013369 0.000000687 0.000006752 0.000000711 -0.000003823 0.000003979 0.000008098 0.000009868 -0.000001105 -0.000005479 0.000027507 -0.000007144 0.000003817 -0.000008004 0.000004172 -0.000001022 -0.000024928 0.000005548 -0.000015715 0.000010230 0.000006217 0.000002700 -0.000004239 -0.000007512 0.000004827 -0.000010102 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:-.5254,-.9811,.4576;.6254,-1.0341,1.3395;-.2334,-1.8565,-.6412;-1.6362,-1.4579,1.1752;-.7898,.3586,.0069;-.2082,.6229,-.739;-1.2788,-.0592,3.4383;-.5711,1.7599,1.1504;1.3639,.3215,-2.2417;-3.305,.1332,-1.0827;-2.4727,.3586,-.6099;3.1187,.1486,.5401;2.3723,-.2397,1.0194;-3.6337,-.6259,-.5901;2.8288,1.0704,.3625;-.2157,2.4608,1.7341;-.1333,1.9964,2.5819;-.3773,.2188,3.6358;.1418,-.2954,2.9955;.6829,1.0333,-2.2417;-.0409,.6768,-2.7902;1.9538,2.6101,-.0789;1.2626,2.6999,.6087;1.4775,2.363,-.8868;-1.4599,-.6631,-3.1009;-1.0565,-1.2973,-2.4907;-2.244,-.3633,-2.6021;2.3646,-1.1046,-1.8045;1.6571,-1.6485,-1.4298;2.8077,-.7193,-1.015; 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 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:-.5254,-.9811,.4576;.6254,-1.0341,1.3395;-.2334,-1.8565,-.6412;-1.6362,-1.4579,1.1752;-.7898,.3586,.0069;-.2082,.6229,-.739;-1.2788,-.0592,3.4383;-.5711,1.7599,1.1504;1.3639,.3215,-2.2417;-3.305,.1332,-1.0827;-2.4727,.3586,-.6099;3.1187,.1486,.5401;2.3723,-.2397,1.0194;-3.6337,-.6259,-.5901;2.8288,1.0704,.3625;-.2157,2.4608,1.7341;-.1333,1.9964,2.5819;-.3773,.2188,3.6358;.1418,-.2954,2.9955;.6829,1.0333,-2.2417;-.0409,.6768,-2.7902;1.9538,2.6101,-.0789;1.2626,2.6999,.6087;1.4775,2.363,-.8868;-1.4599,-.6631,-3.1009;-1.0565,-1.2973,-2.4907;-2.244,-.3633,-2.6021;2.3646,-1.1046,-1.8045;1.6571,-1.6485,-1.4298;2.8077,-.7193,-1.015; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/acidity/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 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=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction acidity/ CONF24 gas 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 1091.4199638842 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) -0.0354515764 0.000000 1.450830 0.000000 1.434819 2.310133 0.000000 1.405756 2.306765 2.329324 0.000000 1.438031 2.391286 2.374077 2.319761 0.000000 2.026183 2.785817 2.481483 3.167560 0.982075 0.000000 3.209677 2.996821 4.578705 2.684316 3.491166 4.365920 0.000000 2.827609 3.045276 4.049954 3.389621 1.821860 2.234830 3.007367 0.000000 3.542937 3.899718 3.139589 4.882856 3.113820 2.195541 6.276180 4.161678 0.000000 3.367523 4.762085 3.686253 3.227213 2.750334 3.154089 4.958039 3.886856 4.814345 0.000000 2.593523 3.916364 3.149960 2.680747 1.792371 2.283537 4.241216 2.945934 4.169412 0.983425 0.000000 3.816117 2.873086 4.080742 5.058976 3.950284 3.595729 5.270699 4.072248 3.293479 6.625538 5.712300 0.000000 3.043431 1.945613 3.487337 4.192439 3.373803 3.239699 4.383354 3.560827 3.459288 6.065529 5.146597 0.968328 0.000000 3.299284 4.693583 3.616486 2.792638 3.068156 3.649107 4.700525 4.254575 5.348083 0.962763 1.522396 6.890017 6.229983 0.000000 3.933007 3.199787 4.353295 5.195089 3.705023 3.261405 5.254368 3.557423 3.080267 6.371062 5.436718 0.982506 1.535080 6.748987 0.000000 3.684042 3.616254 4.927584 4.205510 2.780660 3.081282 3.222491 0.978882 4.783171 4.784999 3.873954 4.229671 3.808094 5.158734 3.617104 0.000000 3.678667 3.362068 5.024282 4.021210 3.121605 3.594575 2.504210 1.515518 5.321114 5.192412 4.282872 4.261369 3.704085 5.402911 3.815434 0.970125 0.000000 3.400397 2.801412 4.755989 3.232723 3.654952 4.396675 0.963819 2.930789 6.130785 5.553658 4.736682 4.670122 3.823057 5.401483 4.660309 2.944278 2.080900 0.000000 2.712273 1.876644 3.975273 2.797510 3.198042 3.861653 1.506606 2.852496 5.413109 5.356866 4.501369 3.884322 2.980442 5.217315 4.002240 3.052096 2.345056 0.971504 0.000000 3.578240 4.135476 3.428157 4.822813 2.771275 1.794551 6.107659 3.688743 0.985118 4.249344 3.616038 3.801821 3.887130 4.910588 3.374572 4.318835 4.986094 6.027582 5.430099 0.000000 3.678485 4.519426 3.327604 4.777692 2.912998 2.058674 6.392783 4.121009 1.549428 3.723627 3.281543 4.620891 4.601861 4.409724 4.281271 4.866492 5.532611 6.451030 5.869619 0.975636 0.000000 4.396717 4.129968 5.005032 5.568627 3.550191 3.009792 5.472227 2.934150 3.203566 5.898996 4.994512 2.792618 3.082677 6.477163 1.825051 2.831327 3.436987 4.995110 4.601849 2.962939 3.881698 0.000000 4.095060 3.857814 4.955858 5.100116 3.171104 2.879787 4.698697 2.130590 3.713634 5.505613 4.573701 3.155734 3.168844 6.039188 2.273454 1.873313 2.517389 4.243627 3.990580 3.352296 4.164628 0.979094 0.000000 4.123369 4.150037 4.559787 5.342895 3.155451 2.427196 5.671913 2.951423 2.452753 5.280447 4.438287 3.103683 3.347943 5.928434 2.248848 3.121878 3.842073 5.337764 4.891156 2.057932 2.961698 0.969873 1.547954 0.000000 3.692839 4.919654 2.996477 4.352940 3.339340 2.966325 6.569502 4.973413 3.111580 2.848089 2.876603 5.905853 5.642931 3.321293 5.778651 5.889334 6.413088 6.879866 6.313997 2.864895 1.976199 5.612451 5.699330 4.763163 0.000000 3.012386 4.191485 2.100287 3.714978 3.008514 2.734100 6.060968 4.779134 2.922536 3.014045 2.878406 5.358058 5.019651 3.271864 5.370502 5.716595 6.118244 6.347744 5.704233 2.918762 2.240096 5.490573 5.564321 4.731947 0.968093 0.000000 3.563234 4.921294 3.180776 3.979426 3.072860 2.930532 6.124563 4.624719 3.689983 1.918551 2.131283 6.236460 5.868668 2.459371 6.047887 5.558069 6.074326 6.537154 6.085185 3.262960 2.443479 5.729645 5.655781 4.921805 0.976451 1.514854 0.000000 3.672123 3.593698 2.944223 5.000985 3.920766 3.277033 6.469442 5.055238 1.796175 5.847873 5.193050 2.763403 2.953455 6.138707 3.105183 5.647312 5.924288 6.234256 5.351216 2.754973 3.151404 4.116468 4.638097 3.695035 4.062300 3.494565 4.735455 0.000000 2.961603 3.018441 2.058992 4.203374 3.475626 3.019258 5.902824 4.820753 2.150804 5.283716 4.664374 3.040754 2.914613 5.453790 3.460852 5.513989 5.708353 5.769360 4.869303 2.966510 3.184461 4.477516 4.818624 4.052023 3.671430 2.934753 4.271363 0.967832 0.000000 3.653312 3.225703 3.268250 5.009054 3.892063 3.312618 6.079978 4.717162 2.161607 6.172260 5.404529 1.807792 2.135026 6.456105 2.258514 5.177984 5.381692 5.714312 4.834278 3.015173 3.635261 3.562296 4.088303 3.359504 4.750458 4.176631 5.307095 0.983991 1.536009 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:-.2593,-.8687,-.8704;1.0153,-.4833,-1.4463;-1.2608,-.1043,-1.5569;-.4426,-2.2404,-1.1173;-.2966,-.6315,.5475;-.4848,.3077,.7638;1.9864,-3.1073,-.3728;1.1859,-.9458,1.5588;-.9362,2.4059,.3007;-2.5432,-2.0159,1.3223;-1.661,-1.6039,1.1841;2.0988,2.1307,-.9483;1.9504,1.2015,-1.177;-2.5877,-2.6709,.6181;2.12,2.1296,.034;2.0655,-.9144,1.9871;2.6139,-1.4133,1.3614;2.7076,-2.4704,-.4286;2.3055,-1.7481,-.9391;-1.0525,1.9605,1.1717;-1.9813,1.662,1.1697;1.8375,1.9029,1.8227;2.0425,.9588,1.9812;.8728,1.9693,1.8984;-3.4218,.5377,.4172;-2.9482,.4116,-.4177;-3.3418,-.3403,.8371;-.5527,2.7502,-1.4199;-.815,1.8929,-1.7845;.427,2.6869,-1.3531; 0.4910912 0.4552704 0.3584428 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= 1.39D-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= 401 401 401 401 401 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.49888962816 -1012.49888963 1 1.009390541260e+03 -4.599693755646e+03 1.486419812450e+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. PT88.800S Tue Aug 1 19:05:52 2023 -24.53954 -24.53840 -24.53036 -19.02595 -19.02080 -19.01507 -19.01470 -19.00894 -19.00591 -19.00450 -19.00304 -19.00225 -6.74692 -1.08869 -1.04730 -1.04452 -0.91880 -0.91660 -0.91101 -0.90279 -0.90054 -0.89815 -0.89043 -0.88628 -0.88023 -0.46703 -0.43629 -0.43171 -0.42852 -0.42550 -0.41898 -0.41652 -0.41554 -0.40846 -0.40584 -0.39003 -0.38339 -0.33617 -0.32044 -0.31574 -0.30926 -0.30475 -0.30202 -0.29555 -0.29133 -0.28880 -0.28078 -0.27304 -0.26927 -0.26449 -0.26228 -0.24894 -0.22214 -0.21876 -0.21709 -0.21097 -0.20924 -0.20470 -0.20230 -0.19789 -0.19365 0.08983 0.11230 0.11789 0.13064 0.16957 0.17745 0.18384 0.18590 0.19319 0.21759 0.22001 0.22686 0.22996 0.23806 0.24164 0.24569 0.24843 0.25348 0.25687 0.26534 0.27282 0.27841 0.28638 0.28945 0.29631 0.30116 0.30603 0.30943 0.31188 0.31912 0.32102 0.32903 0.33249 0.33716 0.33927 0.34286 0.34643 0.34971 0.35641 0.36217 0.36503 0.36869 0.37380 0.37569 0.37681 0.38092 0.39228 0.39685 0.40111 0.40857 0.41081 0.42310 0.42876 0.43182 0.43963 0.44887 0.46414 0.47431 0.49210 0.49546 0.51645 0.52042 0.52922 0.54405 0.55854 0.57116 0.58230 0.59392 0.60847 0.61360 0.62195 0.63195 0.63923 0.64290 0.64669 0.65534 0.65873 0.66985 0.68066 0.68452 0.69229 0.69623 0.71516 0.72033 0.72934 0.74271 0.74452 0.75558 0.77132 0.77419 0.79175 0.80900 0.84313 0.89921 1.05495 1.05996 1.06257 1.06913 1.08053 1.08764 1.09236 1.10097 1.10559 1.11319 1.11870 1.12176 1.12850 1.13850 1.14267 1.15164 1.15777 1.16721 1.17105 1.18076 1.18937 1.20680 1.21124 1.21871 1.22930 1.24657 1.25322 1.32064 1.33450 1.34589 1.36614 1.36631 1.37097 1.37612 1.38366 1.40738 1.42168 1.42874 1.44410 1.45847 1.46144 1.46825 1.47803 1.48255 1.49972 1.50475 1.51616 1.52481 1.52725 1.53363 1.53805 1.55536 1.56387 1.56733 1.57212 1.59234 1.61177 1.61452 1.61606 1.61972 1.64545 1.65099 1.66419 1.68304 1.69763 1.70307 1.72504 1.72907 1.75521 1.75602 1.77324 1.77830 1.79693 1.82014 1.82444 1.85218 1.85432 1.86835 1.87798 1.89169 1.92902 1.94502 1.95748 1.97500 2.11547 2.15076 2.15679 2.20686 2.22523 2.23565 2.25614 2.27281 2.28099 2.31653 2.32377 2.32842 2.37898 2.38258 2.40661 2.41787 2.43854 2.46179 2.47750 2.50756 2.52602 2.56231 2.57845 2.59908 2.64909 2.69142 2.72778 2.76170 2.78060 2.78436 2.79782 2.81556 2.83823 2.84435 2.86098 2.87478 2.89234 2.91451 2.92736 3.02516 3.18239 3.20411 3.21158 3.21867 3.22155 3.22423 3.23407 3.23761 3.24667 3.24791 3.25266 3.26726 3.27573 3.28569 3.29577 3.30071 3.31561 3.32664 3.36742 3.42793 3.44275 3.44802 3.45534 3.45870 3.47162 3.47829 3.48653 3.65737 3.78998 3.79394 3.81819 3.83109 3.83565 3.84476 3.85910 3.88158 3.89891 3.91677 3.93044 3.93591 3.96066 3.96337 3.98340 4.00105 4.00890 4.01840 4.02166 4.02693 4.03271 4.04535 4.05905 4.07349 4.08766 4.09312 4.20085 4.32675 4.34255 4.46971 4.76452 4.77367 5.12615 5.13578 5.14221 5.14876 5.15221 5.16835 5.17561 5.20566 5.38540 5.44431 5.47917 5.49524 5.50729 5.52191 5.53230 5.55195 5.56170 5.58794 5.71248 5.74424 5.74954 5.76617 5.76898 5.78253 5.79957 5.81201 5.85493 6.46958 6.49169 6.51323 6.53386 6.55512 6.57731 6.65952 6.74880 6.75993 14.68352 49.98753 49.99247 50.01396 50.02783 50.02949 50.04455 50.04931 50.06227 50.11446 66.95629 66.96772 66.98359 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 0.966330 -0.462395 -0.434832 -0.430123 -0.956820 0.434870 0.255342 0.314245 0.401609 -0.640754 0.357513 -0.657007 0.265383 0.254765 0.385261 -0.669278 0.337068 -0.577848 0.290105 -0.806326 0.368412 -0.675690 0.364890 0.312388 -0.613123 0.270962 0.362977 -0.656217 0.268066 0.370225 -1.00000 -1.3986 -2.9523 -1.3184 3.5228 -118.5991 -109.2123 -104.8530 0.6293 0.1789 2.5800 -7.7110 1.6758 6.0352 0.6293 0.1789 2.5800 4.1197 -65.6590 -32.2910 -23.7039 -11.7355 -25.4857 -13.2265 -2.7711 3.1960 -10.8300 -2204.1034 -1695.1372 -958.7840 77.7351 67.9376 16.5864 48.1275 -41.3276 28.3661 -701.8010 -529.1752 -522.1116 16.9917 16.4849 -33.9174 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-183 LAMSABHI 01-Aug-2023 0 Wavefunction acidity/ CONF24 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.4988896 RMSD=2.205e-09 Dipole=-1.0531316,-0.8257907,0.36047 Quadrupole=-0.9552771,3.8650125,-2.9097354,-0.6106761,-2.5187489,-3.5094223 PG=C01 [X(B1F3H17O9)] 0 -0.5254329513 -0.9811220577 0.4575531622 0 0.6253541782 -1.0341032816 1.3394763971 0 -0.2334219127 -1.8564988122 -0.6411511476 0 -1.6361812617 -1.4579417438 1.175210773 0 -0.7898121859 0.3586208716 0.0068572963 0 -0.2082106314 0.6229249527 -0.7390339588 0 -1.2787593086 -0.0592346867 3.4382665281 0 -0.5710990064 1.7599020551 1.1504261516 0 1.3639448581 0.3215294945 -2.2416604217 0 -3.3050278154 0.1331523536 -1.0827255738 0 -2.4727228844 0.3586312979 -0.6099126954 0 3.1186832899 0.1486378279 0.5400669585 0 2.3723384366 -0.2397254191 1.0194449598 0 -3.6337269636 -0.6259333774 -0.59012167 0 2.828757796 1.0704410951 0.3624703903 0 -0.2157395825 2.4607638008 1.7341406633 0 -0.1333440268 1.9964375263 2.581934392 0 -0.3772861614 0.218774123 3.6357605814 0 0.1418085373 -0.2954110556 2.995468699 0 0.6828884333 1.0333011696 -2.2416807144 0 -0.0409164725 0.676782023 -2.7901925783 0 1.953811539 2.6100711057 -0.0789142617 0 1.2625716354 2.6998729452 0.6086520651 0 1.4775019339 2.3629846967 -0.8868319169 0 -1.4599006454 -0.6631056074 -3.1009146662 0 -1.0565154361 -1.2972803694 -2.4907454818 0 -2.2439716286 -0.363296216 -2.602112854 0 2.3645903686 -1.1046072873 -1.8045261928 0 1.6571288663 -1.6484726457 -1.4298151761 0 2.807708703 -0.7192869449 -1.0149611848 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 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:-.5254,-.9811,.4576;.6254,-1.0341,1.3395;-.2334,-1.8565,-.6412;-1.6362,-1.4579,1.1752;-.7898,.3586,.0069;-.2082,.6229,-.739;-1.2788,-.0592,3.4383;-.5711,1.7599,1.1504;1.3639,.3215,-2.2417;-3.305,.1332,-1.0827;-2.4727,.3586,-.6099;3.1187,.1486,.5401;2.3723,-.2397,1.0194;-3.6337,-.6259,-.5901;2.8288,1.0704,.3625;-.2157,2.4608,1.7341;-.1333,1.9964,2.5819;-.3773,.2188,3.6358;.1418,-.2954,2.9955;.6829,1.0333,-2.2417;-.0409,.6768,-2.7902;1.9538,2.6101,-.0789;1.2626,2.6999,.6087;1.4775,2.363,-.8868;-1.4599,-.6631,-3.1009;-1.0565,-1.2973,-2.4907;-2.244,-.3633,-2.6021;2.3646,-1.1046,-1.8045;1.6571,-1.6485,-1.4298;2.8077,-.7193,-1.015; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/acidity/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 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=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 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/ CONF24 gas 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 1091.4199638842 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) -0.0354515764 0.000000 1.450830 0.000000 1.434819 2.310133 0.000000 1.405756 2.306765 2.329324 0.000000 1.438031 2.391286 2.374077 2.319761 0.000000 2.026183 2.785817 2.481483 3.167560 0.982075 0.000000 3.209677 2.996821 4.578705 2.684316 3.491166 4.365920 0.000000 2.827609 3.045276 4.049954 3.389621 1.821860 2.234830 3.007367 0.000000 3.542937 3.899718 3.139589 4.882856 3.113820 2.195541 6.276180 4.161678 0.000000 3.367523 4.762085 3.686253 3.227213 2.750334 3.154089 4.958039 3.886856 4.814345 0.000000 2.593523 3.916364 3.149960 2.680747 1.792371 2.283537 4.241216 2.945934 4.169412 0.983425 0.000000 3.816117 2.873086 4.080742 5.058976 3.950284 3.595729 5.270699 4.072248 3.293479 6.625538 5.712300 0.000000 3.043431 1.945613 3.487337 4.192439 3.373803 3.239699 4.383354 3.560827 3.459288 6.065529 5.146597 0.968328 0.000000 3.299284 4.693583 3.616486 2.792638 3.068156 3.649107 4.700525 4.254575 5.348083 0.962763 1.522396 6.890017 6.229983 0.000000 3.933007 3.199787 4.353295 5.195089 3.705023 3.261405 5.254368 3.557423 3.080267 6.371062 5.436718 0.982506 1.535080 6.748987 0.000000 3.684042 3.616254 4.927584 4.205510 2.780660 3.081282 3.222491 0.978882 4.783171 4.784999 3.873954 4.229671 3.808094 5.158734 3.617104 0.000000 3.678667 3.362068 5.024282 4.021210 3.121605 3.594575 2.504210 1.515518 5.321114 5.192412 4.282872 4.261369 3.704085 5.402911 3.815434 0.970125 0.000000 3.400397 2.801412 4.755989 3.232723 3.654952 4.396675 0.963819 2.930789 6.130785 5.553658 4.736682 4.670122 3.823057 5.401483 4.660309 2.944278 2.080900 0.000000 2.712273 1.876644 3.975273 2.797510 3.198042 3.861653 1.506606 2.852496 5.413109 5.356866 4.501369 3.884322 2.980442 5.217315 4.002240 3.052096 2.345056 0.971504 0.000000 3.578240 4.135476 3.428157 4.822813 2.771275 1.794551 6.107659 3.688743 0.985118 4.249344 3.616038 3.801821 3.887130 4.910588 3.374572 4.318835 4.986094 6.027582 5.430099 0.000000 3.678485 4.519426 3.327604 4.777692 2.912998 2.058674 6.392783 4.121009 1.549428 3.723627 3.281543 4.620891 4.601861 4.409724 4.281271 4.866492 5.532611 6.451030 5.869619 0.975636 0.000000 4.396717 4.129968 5.005032 5.568627 3.550191 3.009792 5.472227 2.934150 3.203566 5.898996 4.994512 2.792618 3.082677 6.477163 1.825051 2.831327 3.436987 4.995110 4.601849 2.962939 3.881698 0.000000 4.095060 3.857814 4.955858 5.100116 3.171104 2.879787 4.698697 2.130590 3.713634 5.505613 4.573701 3.155734 3.168844 6.039188 2.273454 1.873313 2.517389 4.243627 3.990580 3.352296 4.164628 0.979094 0.000000 4.123369 4.150037 4.559787 5.342895 3.155451 2.427196 5.671913 2.951423 2.452753 5.280447 4.438287 3.103683 3.347943 5.928434 2.248848 3.121878 3.842073 5.337764 4.891156 2.057932 2.961698 0.969873 1.547954 0.000000 3.692839 4.919654 2.996477 4.352940 3.339340 2.966325 6.569502 4.973413 3.111580 2.848089 2.876603 5.905853 5.642931 3.321293 5.778651 5.889334 6.413088 6.879866 6.313997 2.864895 1.976199 5.612451 5.699330 4.763163 0.000000 3.012386 4.191485 2.100287 3.714978 3.008514 2.734100 6.060968 4.779134 2.922536 3.014045 2.878406 5.358058 5.019651 3.271864 5.370502 5.716595 6.118244 6.347744 5.704233 2.918762 2.240096 5.490573 5.564321 4.731947 0.968093 0.000000 3.563234 4.921294 3.180776 3.979426 3.072860 2.930532 6.124563 4.624719 3.689983 1.918551 2.131283 6.236460 5.868668 2.459371 6.047887 5.558069 6.074326 6.537154 6.085185 3.262960 2.443479 5.729645 5.655781 4.921805 0.976451 1.514854 0.000000 3.672123 3.593698 2.944223 5.000985 3.920766 3.277033 6.469442 5.055238 1.796175 5.847873 5.193050 2.763403 2.953455 6.138707 3.105183 5.647312 5.924288 6.234256 5.351216 2.754973 3.151404 4.116468 4.638097 3.695035 4.062300 3.494565 4.735455 0.000000 2.961603 3.018441 2.058992 4.203374 3.475626 3.019258 5.902824 4.820753 2.150804 5.283716 4.664374 3.040754 2.914613 5.453790 3.460852 5.513989 5.708353 5.769360 4.869303 2.966510 3.184461 4.477516 4.818624 4.052023 3.671430 2.934753 4.271363 0.967832 0.000000 3.653312 3.225703 3.268250 5.009054 3.892063 3.312618 6.079978 4.717162 2.161607 6.172260 5.404529 1.807792 2.135026 6.456105 2.258514 5.177984 5.381692 5.714312 4.834278 3.015173 3.635261 3.562296 4.088303 3.359504 4.750458 4.176631 5.307095 0.983991 1.536009 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:-.2593,-.8687,-.8704;1.0153,-.4833,-1.4463;-1.2608,-.1043,-1.5569;-.4426,-2.2404,-1.1173;-.2966,-.6315,.5475;-.4848,.3077,.7638;1.9864,-3.1073,-.3728;1.1859,-.9458,1.5588;-.9362,2.4059,.3007;-2.5432,-2.0159,1.3223;-1.661,-1.6039,1.1841;2.0988,2.1307,-.9483;1.9504,1.2015,-1.177;-2.5877,-2.6709,.6181;2.12,2.1296,.034;2.0655,-.9144,1.9871;2.6139,-1.4133,1.3614;2.7076,-2.4704,-.4286;2.3055,-1.7481,-.9391;-1.0525,1.9605,1.1717;-1.9813,1.662,1.1697;1.8375,1.9029,1.8227;2.0425,.9588,1.9812;.8728,1.9693,1.8984;-3.4218,.5377,.4172;-2.9482,.4116,-.4177;-3.3418,-.3403,.8371;-.5527,2.7502,-1.4199;-.815,1.8929,-1.7845;.427,2.6869,-1.3531; 0.4910912 0.4552704 0.3584428 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= 1.39D-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= 401 401 401 401 401 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.49888962816 -1012.49888963 1 1.009390541260e+03 -4.599693755646e+03 1.486419812450e+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. PT4084.600S Tue Aug 1 19:15:34 2023 -24.53954 -24.53840 -24.53036 -19.02595 -19.02080 -19.01507 -19.01470 -19.00894 -19.00591 -19.00450 -19.00304 -19.00225 -6.74692 -1.08869 -1.04730 -1.04452 -0.91880 -0.91660 -0.91101 -0.90279 -0.90054 -0.89815 -0.89043 -0.88628 -0.88023 -0.46703 -0.43629 -0.43171 -0.42852 -0.42550 -0.41898 -0.41652 -0.41554 -0.40846 -0.40584 -0.39003 -0.38339 -0.33617 -0.32044 -0.31574 -0.30926 -0.30475 -0.30202 -0.29555 -0.29133 -0.28880 -0.28078 -0.27304 -0.26927 -0.26449 -0.26228 -0.24894 -0.22214 -0.21876 -0.21709 -0.21097 -0.20924 -0.20470 -0.20230 -0.19789 -0.19365 0.08983 0.11230 0.11789 0.13064 0.16957 0.17745 0.18384 0.18590 0.19319 0.21759 0.22001 0.22686 0.22996 0.23806 0.24164 0.24569 0.24843 0.25348 0.25687 0.26534 0.27282 0.27841 0.28638 0.28945 0.29631 0.30116 0.30603 0.30943 0.31188 0.31912 0.32102 0.32903 0.33249 0.33716 0.33927 0.34286 0.34643 0.34971 0.35641 0.36217 0.36503 0.36869 0.37380 0.37569 0.37681 0.38092 0.39228 0.39685 0.40111 0.40857 0.41081 0.42310 0.42876 0.43182 0.43963 0.44887 0.46414 0.47431 0.49210 0.49546 0.51645 0.52042 0.52922 0.54405 0.55854 0.57116 0.58230 0.59392 0.60847 0.61360 0.62195 0.63195 0.63923 0.64290 0.64669 0.65534 0.65873 0.66985 0.68066 0.68452 0.69229 0.69623 0.71516 0.72033 0.72934 0.74271 0.74452 0.75558 0.77132 0.77419 0.79175 0.80900 0.84313 0.89921 1.05495 1.05996 1.06257 1.06913 1.08053 1.08764 1.09236 1.10097 1.10559 1.11319 1.11870 1.12176 1.12850 1.13850 1.14267 1.15164 1.15777 1.16721 1.17105 1.18076 1.18937 1.20680 1.21124 1.21871 1.22930 1.24657 1.25322 1.32064 1.33450 1.34589 1.36614 1.36631 1.37097 1.37612 1.38366 1.40738 1.42168 1.42874 1.44410 1.45847 1.46144 1.46825 1.47803 1.48255 1.49972 1.50475 1.51616 1.52481 1.52725 1.53363 1.53805 1.55536 1.56387 1.56733 1.57212 1.59234 1.61177 1.61452 1.61606 1.61972 1.64545 1.65099 1.66419 1.68304 1.69763 1.70307 1.72504 1.72907 1.75521 1.75602 1.77324 1.77830 1.79693 1.82014 1.82444 1.85218 1.85432 1.86835 1.87798 1.89169 1.92902 1.94502 1.95748 1.97500 2.11547 2.15076 2.15679 2.20686 2.22523 2.23565 2.25614 2.27281 2.28099 2.31653 2.32377 2.32842 2.37898 2.38258 2.40661 2.41787 2.43854 2.46179 2.47750 2.50756 2.52602 2.56231 2.57845 2.59908 2.64909 2.69142 2.72778 2.76170 2.78060 2.78436 2.79782 2.81556 2.83823 2.84435 2.86098 2.87478 2.89234 2.91451 2.92736 3.02516 3.18239 3.20411 3.21158 3.21867 3.22155 3.22423 3.23407 3.23761 3.24667 3.24791 3.25266 3.26726 3.27573 3.28569 3.29577 3.30071 3.31561 3.32664 3.36742 3.42793 3.44275 3.44802 3.45534 3.45870 3.47162 3.47829 3.48653 3.65737 3.78998 3.79394 3.81819 3.83109 3.83565 3.84476 3.85910 3.88158 3.89891 3.91677 3.93044 3.93591 3.96066 3.96337 3.98340 4.00105 4.00890 4.01840 4.02166 4.02693 4.03271 4.04535 4.05905 4.07349 4.08766 4.09312 4.20085 4.32675 4.34255 4.46971 4.76452 4.77367 5.12615 5.13578 5.14221 5.14876 5.15221 5.16835 5.17561 5.20566 5.38540 5.44431 5.47917 5.49524 5.50729 5.52191 5.53230 5.55195 5.56170 5.58794 5.71248 5.74424 5.74954 5.76617 5.76898 5.78253 5.79957 5.81201 5.85493 6.46958 6.49169 6.51323 6.53386 6.55512 6.57731 6.65952 6.74880 6.75993 14.68352 49.98753 49.99247 50.01396 50.02783 50.02949 50.04455 50.04931 50.06227 50.11446 66.95629 66.96772 66.98359 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 0.966330 -0.462395 -0.434832 -0.430123 -0.956820 0.434870 0.255342 0.314245 0.401609 -0.640754 0.357513 -0.657007 0.265383 0.254765 0.385261 -0.669278 0.337068 -0.577848 0.290105 -0.806326 0.368412 -0.675690 0.364890 0.312388 -0.613123 0.270962 0.362977 -0.656217 0.268066 0.370225 -1.00000 -1.3986 -2.9523 -1.3184 3.5228 -118.5991 -109.2123 -104.8530 0.6293 0.1789 2.5800 -7.7110 1.6758 6.0352 0.6293 0.1789 2.5800 4.1197 -65.6590 -32.2910 -23.7039 -11.7355 -25.4857 -13.2265 -2.7711 3.1960 -10.8300 -2204.1034 -1695.1372 -958.7840 77.7351 67.9376 16.5864 48.1275 -41.3276 28.3661 -701.8010 -529.1752 -522.1116 16.9917 16.4849 -33.9174 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-183 LAMSABHI 01-Aug-2023 0 Wavefunction acidity/ CONF24 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.4988896 RMSD=2.205e-09 Dipole=-1.0531316,-0.8257907,0.36047 Quadrupole=-0.9552771,3.8650125,-2.9097354,-0.6106761,-2.5187489,-3.5094223 PG=C01 [X(B1F3H17O9)] 0 -0.5254329513 -0.9811220577 0.4575531622 0 0.6253541782 -1.0341032816 1.3394763971 0 -0.2334219127 -1.8564988122 -0.6411511476 0 -1.6361812617 -1.4579417438 1.175210773 0 -0.7898121859 0.3586208716 0.0068572963 0 -0.2082106314 0.6229249527 -0.7390339588 0 -1.2787593086 -0.0592346867 3.4382665281 0 -0.5710990064 1.7599020551 1.1504261516 0 1.3639448581 0.3215294945 -2.2416604217 0 -3.3050278154 0.1331523536 -1.0827255738 0 -2.4727228844 0.3586312979 -0.6099126954 0 3.1186832899 0.1486378279 0.5400669585 0 2.3723384366 -0.2397254191 1.0194449598 0 -3.6337269636 -0.6259333774 -0.59012167 0 2.828757796 1.0704410951 0.3624703903 0 -0.2157395825 2.4607638008 1.7341406633 0 -0.1333440268 1.9964375263 2.581934392 0 -0.3772861614 0.218774123 3.6357605814 0 0.1418085373 -0.2954110556 2.995468699 0 0.6828884333 1.0333011696 -2.2416807144 0 -0.0409164725 0.676782023 -2.7901925783 0 1.953811539 2.6100711057 -0.0789142617 0 1.2625716354 2.6998729452 0.6086520651 0 1.4775019339 2.3629846967 -0.8868319169 0 -1.4599006454 -0.6631056074 -3.1009146662 0 -1.0565154361 -1.2972803694 -2.4907454818 0 -2.2439716286 -0.363296216 -2.602112854 0 2.3645903686 -1.1046072873 -1.8045261928 0 1.6571288663 -1.6484726457 -1.4298151761 0 2.807708703 -0.7192869449 -1.0149611848 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 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:-.5254,-.9811,.4576;.6254,-1.0341,1.3395;-.2334,-1.8565,-.6412;-1.6362,-1.4579,1.1752;-.7898,.3586,.0069;-.2082,.6229,-.739;-1.2788,-.0592,3.4383;-.5711,1.7599,1.1504;1.3639,.3215,-2.2417;-3.305,.1332,-1.0827;-2.4727,.3586,-.6099;3.1187,.1486,.5401;2.3723,-.2397,1.0194;-3.6337,-.6259,-.5901;2.8288,1.0704,.3625;-.2157,2.4608,1.7341;-.1333,1.9964,2.5819;-.3773,.2188,3.6358;.1418,-.2954,2.9955;.6829,1.0333,-2.2417;-.0409,.6768,-2.7902;1.9538,2.6101,-.0789;1.2626,2.6999,.6087;1.4775,2.363,-.8868;-1.4599,-.6631,-3.1009;-1.0565,-1.2973,-2.4907;-2.244,-.3633,-2.6021;2.3646,-1.1046,-1.8045;1.6571,-1.6485,-1.4298;2.8077,-.7193,-1.015; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/acidity/ #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 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=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point acidity/ CONF24 gas 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 1091.4199638842 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) -0.0354515764 0.000000 1.450830 0.000000 1.434819 2.310133 0.000000 1.405756 2.306765 2.329324 0.000000 1.438031 2.391286 2.374077 2.319761 0.000000 2.026183 2.785817 2.481483 3.167560 0.982075 0.000000 3.209677 2.996821 4.578705 2.684316 3.491166 4.365920 0.000000 2.827609 3.045276 4.049954 3.389621 1.821860 2.234830 3.007367 0.000000 3.542937 3.899718 3.139589 4.882856 3.113820 2.195541 6.276180 4.161678 0.000000 3.367523 4.762085 3.686253 3.227213 2.750334 3.154089 4.958039 3.886856 4.814345 0.000000 2.593523 3.916364 3.149960 2.680747 1.792371 2.283537 4.241216 2.945934 4.169412 0.983425 0.000000 3.816117 2.873086 4.080742 5.058976 3.950284 3.595729 5.270699 4.072248 3.293479 6.625538 5.712300 0.000000 3.043431 1.945613 3.487337 4.192439 3.373803 3.239699 4.383354 3.560827 3.459288 6.065529 5.146597 0.968328 0.000000 3.299284 4.693583 3.616486 2.792638 3.068156 3.649107 4.700525 4.254575 5.348083 0.962763 1.522396 6.890017 6.229983 0.000000 3.933007 3.199787 4.353295 5.195089 3.705023 3.261405 5.254368 3.557423 3.080267 6.371062 5.436718 0.982506 1.535080 6.748987 0.000000 3.684042 3.616254 4.927584 4.205510 2.780660 3.081282 3.222491 0.978882 4.783171 4.784999 3.873954 4.229671 3.808094 5.158734 3.617104 0.000000 3.678667 3.362068 5.024282 4.021210 3.121605 3.594575 2.504210 1.515518 5.321114 5.192412 4.282872 4.261369 3.704085 5.402911 3.815434 0.970125 0.000000 3.400397 2.801412 4.755989 3.232723 3.654952 4.396675 0.963819 2.930789 6.130785 5.553658 4.736682 4.670122 3.823057 5.401483 4.660309 2.944278 2.080900 0.000000 2.712273 1.876644 3.975273 2.797510 3.198042 3.861653 1.506606 2.852496 5.413109 5.356866 4.501369 3.884322 2.980442 5.217315 4.002240 3.052096 2.345056 0.971504 0.000000 3.578240 4.135476 3.428157 4.822813 2.771275 1.794551 6.107659 3.688743 0.985118 4.249344 3.616038 3.801821 3.887130 4.910588 3.374572 4.318835 4.986094 6.027582 5.430099 0.000000 3.678485 4.519426 3.327604 4.777692 2.912998 2.058674 6.392783 4.121009 1.549428 3.723627 3.281543 4.620891 4.601861 4.409724 4.281271 4.866492 5.532611 6.451030 5.869619 0.975636 0.000000 4.396717 4.129968 5.005032 5.568627 3.550191 3.009792 5.472227 2.934150 3.203566 5.898996 4.994512 2.792618 3.082677 6.477163 1.825051 2.831327 3.436987 4.995110 4.601849 2.962939 3.881698 0.000000 4.095060 3.857814 4.955858 5.100116 3.171104 2.879787 4.698697 2.130590 3.713634 5.505613 4.573701 3.155734 3.168844 6.039188 2.273454 1.873313 2.517389 4.243627 3.990580 3.352296 4.164628 0.979094 0.000000 4.123369 4.150037 4.559787 5.342895 3.155451 2.427196 5.671913 2.951423 2.452753 5.280447 4.438287 3.103683 3.347943 5.928434 2.248848 3.121878 3.842073 5.337764 4.891156 2.057932 2.961698 0.969873 1.547954 0.000000 3.692839 4.919654 2.996477 4.352940 3.339340 2.966325 6.569502 4.973413 3.111580 2.848089 2.876603 5.905853 5.642931 3.321293 5.778651 5.889334 6.413088 6.879866 6.313997 2.864895 1.976199 5.612451 5.699330 4.763163 0.000000 3.012386 4.191485 2.100287 3.714978 3.008514 2.734100 6.060968 4.779134 2.922536 3.014045 2.878406 5.358058 5.019651 3.271864 5.370502 5.716595 6.118244 6.347744 5.704233 2.918762 2.240096 5.490573 5.564321 4.731947 0.968093 0.000000 3.563234 4.921294 3.180776 3.979426 3.072860 2.930532 6.124563 4.624719 3.689983 1.918551 2.131283 6.236460 5.868668 2.459371 6.047887 5.558069 6.074326 6.537154 6.085185 3.262960 2.443479 5.729645 5.655781 4.921805 0.976451 1.514854 0.000000 3.672123 3.593698 2.944223 5.000985 3.920766 3.277033 6.469442 5.055238 1.796175 5.847873 5.193050 2.763403 2.953455 6.138707 3.105183 5.647312 5.924288 6.234256 5.351216 2.754973 3.151404 4.116468 4.638097 3.695035 4.062300 3.494565 4.735455 0.000000 2.961603 3.018441 2.058992 4.203374 3.475626 3.019258 5.902824 4.820753 2.150804 5.283716 4.664374 3.040754 2.914613 5.453790 3.460852 5.513989 5.708353 5.769360 4.869303 2.966510 3.184461 4.477516 4.818624 4.052023 3.671430 2.934753 4.271363 0.967832 0.000000 3.653312 3.225703 3.268250 5.009054 3.892063 3.312618 6.079978 4.717162 2.161607 6.172260 5.404529 1.807792 2.135026 6.456105 2.258514 5.177984 5.381692 5.714312 4.834278 3.015173 3.635261 3.562296 4.088303 3.359504 4.750458 4.176631 5.307095 0.983991 1.536009 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:-.2593,-.8687,-.8704;1.0153,-.4833,-1.4463;-1.2608,-.1043,-1.5569;-.4426,-2.2404,-1.1173;-.2966,-.6315,.5475;-.4848,.3077,.7638;1.9864,-3.1073,-.3728;1.1859,-.9458,1.5588;-.9362,2.4059,.3007;-2.5432,-2.0159,1.3223;-1.661,-1.6039,1.1841;2.0988,2.1307,-.9483;1.9504,1.2015,-1.177;-2.5877,-2.6709,.6181;2.12,2.1296,.034;2.0655,-.9144,1.9871;2.6139,-1.4133,1.3614;2.7076,-2.4704,-.4286;2.3055,-1.7481,-.9391;-1.0525,1.9605,1.1717;-1.9813,1.662,1.1697;1.8375,1.9029,1.8227;2.0425,.9588,1.9812;.8728,1.9693,1.8984;-3.4218,.5377,.4172;-2.9482,.4116,-.4177;-3.3418,-.3403,.8371;-.5527,2.7502,-1.4199;-.815,1.8929,-1.7845;.427,2.6869,-1.3531; 0.4910912 0.4552704 0.3584428 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= 2.90D-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= 732 732 732 732 732 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.50557243985 -1012.54877372652 -0.043201286670 -1012.54902292876 -0.000249202237 -1012.54947703409 -0.000454105330 -1012.54950753651 -0.000030502420 -1012.54950883357 -0.000001297061 -1012.54950897285 -0.000000139282 -1012.54950899069 -0.000000017841 -1012.54950899088 -0.000000000191 -1012.54950899100 -0.000000000114 -1012.54950899 10 1.009231120969e+03 -4.600116573021e+03 1.486951430753e+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. PT2962.200S Tue Aug 1 19:21:45 2023 -24.53399 -24.53296 -24.52498 -19.02325 -19.01813 -19.01211 -19.01189 -19.00688 -19.00300 -19.00104 -18.99976 -18.99904 -6.73312 -1.08143 -1.04085 -1.03789 -0.91405 -0.91214 -0.90688 -0.89858 -0.89595 -0.89421 -0.88624 -0.88141 -0.87571 -0.45980 -0.43100 -0.42729 -0.42455 -0.42032 -0.41489 -0.41270 -0.41155 -0.40406 -0.40160 -0.38414 -0.37709 -0.33161 -0.31702 -0.31249 -0.30576 -0.30175 -0.29957 -0.29352 -0.28938 -0.28661 -0.27812 -0.27051 -0.26608 -0.26221 -0.25868 -0.24427 -0.21895 -0.21625 -0.21484 -0.20871 -0.20683 -0.20253 -0.19975 -0.19583 -0.19234 0.09163 0.11309 0.11847 0.13076 0.16928 0.17675 0.18287 0.18530 0.19296 0.21672 0.21981 0.22625 0.22815 0.23676 0.24107 0.24378 0.24633 0.25162 0.25664 0.26430 0.27188 0.27658 0.28306 0.28666 0.29226 0.29798 0.30338 0.30543 0.30993 0.31504 0.31672 0.32783 0.33006 0.33334 0.33822 0.34050 0.34257 0.34607 0.35103 0.35792 0.36054 0.36615 0.36878 0.37204 0.37626 0.37968 0.38238 0.38806 0.39152 0.40098 0.40640 0.40831 0.41591 0.41883 0.42597 0.43755 0.45499 0.46462 0.48491 0.48804 0.49539 0.49988 0.51247 0.52153 0.53119 0.54075 0.55371 0.56927 0.57491 0.58418 0.58925 0.59334 0.60181 0.60329 0.61014 0.62371 0.62915 0.63083 0.63793 0.64224 0.65749 0.65849 0.66288 0.66637 0.67569 0.68748 0.69788 0.70214 0.70593 0.71223 0.72024 0.72578 0.73588 0.74138 0.75843 0.76955 0.77676 0.78387 0.79410 0.79699 0.81225 0.81582 0.83055 0.84255 0.84638 0.86093 0.86486 0.87215 0.88927 0.89628 0.90409 0.91112 0.92330 0.92822 0.93783 0.94294 0.95956 0.96124 0.97835 0.98257 0.98814 0.99936 1.00541 1.01419 1.01907 1.02513 1.03076 1.04052 1.04614 1.04949 1.06449 1.07470 1.07807 1.08047 1.09022 1.09144 1.09927 1.10356 1.11377 1.12190 1.12501 1.13095 1.14282 1.14571 1.15036 1.15616 1.15826 1.16701 1.17032 1.17209 1.17911 1.18873 1.19162 1.19804 1.20200 1.20671 1.21056 1.23185 1.24069 1.24698 1.26647 1.27523 1.27952 1.28347 1.29710 1.29894 1.30263 1.31314 1.31878 1.32569 1.33297 1.34592 1.35375 1.35789 1.36922 1.38522 1.39579 1.39739 1.40402 1.41123 1.41733 1.42515 1.43255 1.44001 1.45056 1.47277 1.47613 1.47798 1.48400 1.49590 1.50430 1.51284 1.51408 1.51903 1.52519 1.53492 1.54979 1.56098 1.56190 1.56859 1.57590 1.58937 1.59466 1.60081 1.60609 1.61850 1.62409 1.64473 1.65556 1.66326 1.67384 1.68263 1.69585 1.71624 1.72703 1.73717 1.75332 1.76030 1.77171 1.77496 1.79533 1.80603 1.80677 1.81143 1.83222 1.85652 1.87373 1.90059 1.90790 1.92272 1.93762 1.96371 1.98724 2.00822 2.04143 2.04505 2.05908 2.06765 2.07911 2.08719 2.09094 2.12039 2.12672 2.14669 2.15673 2.18906 2.20553 2.23566 2.25102 2.27884 2.28564 2.32076 2.32533 2.34222 2.34696 2.35874 2.36134 2.38385 2.40460 2.40960 2.46053 2.47453 2.49948 2.63906 2.64997 2.69548 2.78847 2.80507 2.81271 2.82938 2.83419 2.84931 2.87360 2.88362 2.88873 2.90333 2.91294 2.92674 2.94153 2.95882 2.97544 2.99702 3.01452 3.02078 3.06672 3.12035 3.18541 3.22780 3.25273 3.27102 3.28308 3.29418 3.30474 3.31999 3.33194 3.34061 3.36160 3.37900 3.39682 3.41121 3.43177 3.44295 3.45677 3.46530 3.47627 3.48315 3.49625 3.50394 3.51121 3.52524 3.53109 3.54588 3.55162 3.55685 3.55962 3.58925 3.59456 3.59774 3.61032 3.62385 3.63542 3.64727 3.66455 3.67173 3.68420 3.68664 3.71034 3.72436 3.73412 3.74834 3.77261 3.81710 3.87988 3.91675 3.96403 3.98232 3.99575 4.00808 4.01624 4.03332 4.05340 4.06642 4.10368 4.13737 4.14820 4.20792 4.22275 4.24056 4.25037 4.26906 4.27999 4.29240 4.31814 4.32617 4.32777 4.34246 4.36894 4.38629 4.41046 4.42227 4.43763 4.44049 4.45172 4.47406 4.49253 4.50559 4.51318 4.53327 4.55148 4.74825 4.75344 4.75729 4.78483 4.81448 4.81780 4.82423 4.83022 4.84712 4.85371 4.86008 4.86464 4.88173 4.89657 4.89971 4.92961 4.94319 4.95652 4.98204 4.98502 4.98764 5.00153 5.01897 5.02576 5.05012 5.05380 5.07193 5.08077 5.09686 5.11207 5.12007 5.12478 5.13800 5.14109 5.14535 5.14878 5.15396 5.15935 5.17130 5.18169 5.21416 5.26619 5.27853 5.28523 5.29371 5.30679 5.31133 5.31589 5.34025 5.34555 5.35387 5.37161 5.37501 5.38791 5.39875 5.40061 5.40965 5.41501 5.42033 5.43004 5.43259 5.43695 5.44292 5.45499 5.45945 5.47542 5.48729 5.51002 5.52903 5.53304 5.53651 5.54420 5.55716 5.57249 5.57800 5.58175 5.58973 5.61339 5.63693 5.65856 5.68673 5.69554 5.69713 5.70696 5.71239 5.72232 5.72351 5.72718 5.74122 5.74802 5.75248 5.76911 5.78080 5.78954 5.80584 5.81749 5.83033 5.85478 5.87872 5.88510 5.90353 5.93316 5.95587 5.97240 5.98457 6.00001 6.00996 6.04568 6.12163 6.23640 6.57511 6.63278 6.67061 6.69941 6.70762 6.73416 6.76678 6.77100 6.77664 6.78529 6.81362 6.84187 6.85291 6.86695 6.92074 6.97809 6.98346 7.01375 7.05204 7.07679 7.08117 7.09466 7.09968 7.11669 7.12572 7.12873 7.14615 7.14993 7.16071 7.16450 7.18840 7.18999 7.21242 7.22012 7.22506 7.24949 7.25694 7.27485 7.35892 7.45058 7.48880 7.52455 7.55893 7.57268 7.78515 8.16283 8.18975 14.46228 14.46593 14.47338 14.47535 14.48678 14.49454 14.49747 14.49768 14.50550 14.50914 14.51445 14.51739 14.52265 14.52925 14.53525 14.54535 14.54787 14.55715 14.56637 14.57962 14.58643 14.59537 14.62484 14.63166 14.64175 14.67281 14.74638 14.75867 14.78364 14.78800 14.79437 14.81007 14.81229 14.81547 14.83070 14.84082 15.10278 15.19134 15.19918 15.20091 15.20985 15.21356 15.21540 15.22802 15.23104 16.15009 19.46000 19.48967 19.49728 19.50276 19.52944 19.53482 19.53974 19.56085 19.57643 19.60702 19.62255 19.69319 19.70904 19.75131 19.77448 50.11614 50.13343 50.13688 50.15300 50.16814 50.17678 50.18064 50.19331 50.34364 67.11591 67.18251 67.20261 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 1.288297 -0.542043 -0.461303 -0.508282 -1.048167 0.459739 0.249317 0.448543 0.388933 -0.702950 0.432523 -0.694895 0.298640 0.235703 0.384232 -0.775991 0.305324 -0.592422 0.318657 -0.766484 0.325700 -0.646570 0.372317 0.272079 -0.657315 0.286746 0.361188 -0.661142 0.262664 0.366963 -1.00000 -1.2833 -2.6303 -1.1652 3.1501 -116.6854 -107.8191 -103.6891 0.5851 0.0835 2.3206 -7.2875 1.5788 5.7088 0.5851 0.0835 2.3206 5.3636 -60.4708 -30.6289 -22.1862 -11.0006 -23.5214 -12.9609 -2.4776 3.1259 -10.2225 -2173.3736 -1679.4412 -952.2880 71.6177 63.1524 17.6035 44.4419 -39.9166 26.7891 -688.5750 -521.0036 -516.0381 14.9593 16.7287 -31.0841 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-183 LAMSABHI 01-Aug-2023 0 Single Point acidity/ CONF24 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.549509 RMSD=4.096e-09 Dipole=-0.9470695,-0.7372606,0.3089492 Quadrupole=-0.8479019,3.5932344,-2.7453325,-0.6666689,-2.3608912,-3.3078366 PG=C01 [X(B1F3H17O9)] 0 -0.5254329513 -0.9811220577 0.4575531622 0 0.6253541782 -1.0341032816 1.3394763971 0 -0.2334219127 -1.8564988122 -0.6411511476 0 -1.6361812617 -1.4579417438 1.175210773 0 -0.7898121859 0.3586208716 0.0068572963 0 -0.2082106314 0.6229249527 -0.7390339588 0 -1.2787593086 -0.0592346867 3.4382665281 0 -0.5710990064 1.7599020551 1.1504261516 0 1.3639448581 0.3215294945 -2.2416604217 0 -3.3050278154 0.1331523536 -1.0827255738 0 -2.4727228844 0.3586312979 -0.6099126954 0 3.1186832899 0.1486378279 0.5400669585 0 2.3723384366 -0.2397254191 1.0194449598 0 -3.6337269636 -0.6259333774 -0.59012167 0 2.828757796 1.0704410951 0.3624703903 0 -0.2157395825 2.4607638008 1.7341406633 0 -0.1333440268 1.9964375263 2.581934392 0 -0.3772861614 0.218774123 3.6357605814 0 0.1418085373 -0.2954110556 2.995468699 0 0.6828884333 1.0333011696 -2.2416807144 0 -0.0409164725 0.676782023 -2.7901925783 0 1.953811539 2.6100711057 -0.0789142617 0 1.2625716354 2.6998729452 0.6086520651 0 1.4775019339 2.3629846967 -0.8868319169 0 -1.4599006454 -0.6631056074 -3.1009146662 0 -1.0565154361 -1.2972803694 -2.4907454818 0 -2.2439716286 -0.363296216 -2.602112854 0 2.3645903686 -1.1046072873 -1.8045261928 0 1.6571288663 -1.6484726457 -1.4298151761 0 2.807708703 -0.7192869449 -1.0149611848