
Hyperquad (version 6  0  1 )
Data from: D:\...\Zn-EDTA simulations\ZnEDTA.HQD
Project title: Zn-EDTA simulations

Initial values
Parameter                  value
Log beta EDTAZnH           19.250
Log beta EDTAZn            16.250
Log beta EDTAZnH-1         4.650
Total mmoles H in curve 1  6.250e-01
Total mmoles H in curve 2  6.250e-01
Total mmoles H in curve 3  6.250e-01
Total mmoles H in curve 4  6.250e-01
Total mmoles H in curve 5  6.250e-01
Total mmoles H in curve 6  6.250e-01

Sigma = 7.83728118955282 

Iteration 1 
                                                standard  correlation
Parameter                  shift     new value  deviation coefficients
Log beta EDTAZnH           -0.1366   19.1134    0.0247     -
Log beta EDTAZn            0.1154    16.3654    0.04       0.678  -
Log beta EDTAZnH-1         0.6757    5.3257     0.0622     0.578  0.939  -
Total mmoles H in curve 1  0.0092    6.307E-01  4.3E-04   -0.137 -0.222 -0.233  -
Total mmoles H in curve 2  0.0081    6.301E-01  4.6E-04   -0.221 -0.392 -0.416  0.097  -
Total mmoles H in curve 3  0.0069    6.293E-01  4.9E-04   -0.272 -0.517 -0.553  0.129  0.232  -
Total mmoles H in curve 4  0.0058    6.286E-01  5.4E-04   -0.301 -0.606 -0.652  0.152  0.274  0.367  -
Total mmoles H in curve 5  0.0047    6.279E-01  6.0E-04   -0.316 -0.669 -0.724  0.169  0.305  0.408  0.485  -
Total mmoles H in curve 6  0.0036    6.272E-01  6.6E-04   -0.322 -0.714 -0.775  0.181  0.327  0.438  0.521  0.582  -

New sigma = 2.26577111922086 

Iteration 2 
                                                standard  correlation
Parameter                  shift     new value  deviation coefficients
Log beta EDTAZnH           -0.2189   18.9717    0.0084     -
Log beta EDTAZn            -0.6546   15.6455    0.0194     0.748  -
Log beta EDTAZnH-1         -1.1917   3.7518     0.0329     0.699  0.981  -
Total mmoles H in curve 1  0.0041    6.333E-01  1.5E-04   -0.305 -0.417 -0.426  -
Total mmoles H in curve 2  0.0058    6.337E-01  1.8E-04   -0.468 -0.666 -0.682  0.290  -
Total mmoles H in curve 3  0.0074    6.340E-01  2.3E-04   -0.539 -0.789 -0.809  0.344  0.552  -
Total mmoles H in curve 4  0.0090    6.343E-01  2.7E-04   -0.569 -0.852 -0.875  0.372  0.597  0.710  -
Total mmoles H in curve 5  0.0106    6.346E-01  3.2E-04   -0.581 -0.886 -0.911  0.387  0.622  0.740  0.802  -
Total mmoles H in curve 6  0.0120    6.348E-01  3.6E-04   -0.585 -0.906 -0.933  0.396  0.637  0.758  0.822  0.857  -

New sigma = 1.35228884109917 

Iteration 3 
                                                standard  correlation
Parameter                  shift     new value  deviation coefficients
Log beta EDTAZnH           0.0899    19.1855    0.0052     -
Log beta EDTAZn            0.3123    16.3281    0.0119     0.804  -
Log beta EDTAZnH-1         0.5547    4.9806     0.0199     0.772  0.981  -
Total mmoles H in curve 1  -0.0014   6.324E-01  8.8E-05   -0.331 -0.401 -0.410  -
Total mmoles H in curve 2  -0.0023   6.322E-01  1.1E-04   -0.516 -0.644 -0.660  0.272  -
Total mmoles H in curve 3  -0.0032   6.320E-01  1.3E-04   -0.605 -0.772 -0.792  0.325  0.523  -
Total mmoles H in curve 4  -0.0041   6.317E-01  1.5E-04   -0.647 -0.840 -0.863  0.354  0.570  0.684  -
Total mmoles H in curve 5  -0.0049   6.315E-01  1.8E-04   -0.667 -0.879 -0.903  0.370  0.596  0.716  0.781  -
Total mmoles H in curve 6  -0.0057   6.312E-01  2.1E-04   -0.676 -0.903 -0.928  0.380  0.612  0.736  0.803  0.842  -

New sigma = 1.41225399688836 
Diverging. Shift-cutting begins
Fraction  Sigma
0.5000    2.04764561150611 
0.2500    1.5266157086996 
0.1250    1.3840914515248 
0.0625    1.35352942175929 
0.0313    1.34923327177664 
EDTAZnH New value = 19.0984
EDTAZn New value = 16.0256
EDTAZnH-1 New value = 4.4432
EDTAH2 New value = 0.6333
EDTAH2 New value = 0.6336
EDTAH2 New value = 0.6339
EDTAH2 New value = 0.6342
EDTAH2 New value = 0.6345
EDTAH2 New value = 0.6346

Iteration 4 
                                                standard  correlation
Parameter                  shift     new value  deviation coefficients
Log beta EDTAZnH           0.0823    19.1807    0.0052     -
Log beta EDTAZn            0.2874    16.3129    0.0119     0.804  -
Log beta EDTAZnH-1         0.5102    4.9535     0.0199     0.773  0.981  -
Total mmoles H in curve 1  -0.0014   6.324E-01  8.8E-05   -0.333 -0.405 -0.414  -
Total mmoles H in curve 2  -0.0022   6.322E-01  1.1E-04   -0.519 -0.648 -0.664  0.275  -
Total mmoles H in curve 3  -0.0031   6.320E-01  1.3E-04   -0.607 -0.775 -0.795  0.329  0.528  -
Total mmoles H in curve 4  -0.0039   6.317E-01  1.5E-04   -0.649 -0.842 -0.865  0.358  0.574  0.688  -
Total mmoles H in curve 5  -0.0047   6.315E-01  1.8E-04   -0.668 -0.881 -0.905  0.374  0.601  0.720  0.785  -
Total mmoles H in curve 6  -0.0055   6.312E-01  2.1E-04   -0.677 -0.904 -0.929  0.383  0.617  0.740  0.806  0.844  -

New sigma = 1.40047180415826 
Diverging. Shift-cutting begins
Fraction  Sigma
0.5000    1.98367095250922 
0.2500    1.52829082951309 
0.1250    1.39537553435929 
0.0625    1.36073831545025 
0.0313    1.35205825320855 
0.0156    1.34991343894623 
0.0078    1.34939048328958 
0.0039    1.34926620213919 
0.0020    1.34923832446747 
0.0010    1.34923294585843 
EDTAZnH New value = 19.0985
EDTAZn New value = 16.0258
EDTAZnH-1 New value = 4.4437
EDTAH2 New value = 0.6333
EDTAH2 New value = 0.6336
EDTAH2 New value = 0.6339
EDTAH2 New value = 0.6342
EDTAH2 New value = 0.6345
EDTAH2 New value = 0.6346

Iteration 5 
                                                standard  correlation
Parameter                  shift     new value  deviation coefficients
Log beta EDTAZnH           0.0821    19.1806    0.0052     -
Log beta EDTAZn            0.2866    16.3125    0.0119     0.804  -
Log beta EDTAZnH-1         0.5089    4.9527     0.0199     0.773  0.981  -
Total mmoles H in curve 1  -0.0014   6.324E-01  8.8E-05   -0.333 -0.405 -0.414  -
Total mmoles H in curve 2  -0.0022   6.322E-01  1.1E-04   -0.519 -0.648 -0.664  0.275  -
Total mmoles H in curve 3  -0.0031   6.320E-01  1.3E-04   -0.607 -0.775 -0.795  0.329  0.528  -
Total mmoles H in curve 4  -0.0039   6.317E-01  1.5E-04   -0.649 -0.843 -0.865  0.358  0.575  0.688  -
Total mmoles H in curve 5  -0.0047   6.315E-01  1.8E-04   -0.668 -0.881 -0.905  0.374  0.601  0.720  0.785  -
Total mmoles H in curve 6  -0.0055   6.312E-01  2.1E-04   -0.677 -0.904 -0.929  0.384  0.617  0.740  0.806  0.844  -

New sigma = 1.39998259015991 
Diverging. Shift-cutting begins
Fraction  Sigma
0.5000    1.98176989715072 
0.2500    1.52828392644381 
0.1250    1.39569233405366 
0.0625    1.36098071221876 
0.0313    1.3521999561365 
0.0156    1.34998918590916 
0.0078    1.34942944110895 
0.0039    1.34928582752356 
0.0020    1.34924805124639 
0.0010    1.34923766551032 
Shift cutting by a factor of 1000 fails to improve the fit.
Refinement diverging
Parameter values are now those for the previous refinement cycle.~
