                                                                                
--- Set magnetic parameters for CSL spin probe                                  
                                                                                
 *** CARTESIAN form assumed for G tensor ***
 *** CARTESIAN form assumed for A tensor ***
********************************************                                    
Magnetic parameters set for CSL spin probe                                      
********************************************                                    
                                                                                
--- Specify spectrometer field and make initial estimates for                   
--- fitting parameters using the "let" statement as shown.                      
--- Note in particular that the rotational rate constants                       
--- are fit in log space, so that the parameters RPLL and RPRP                  
--- are log10 of the rate constants for rotation around the                     
--- axes parallel and perpendicular to the long axis of                         
--- the molecule, respectively.                                                 
---                                                                             
--- Note also that the log function may be used in a let statement.             
---                                                                             
--- GIB0 is the Gaussian inhomogeneous broadening.                              
 *** AXIAL     form assumed for R tensor ***
                                                                                
--- Specify basis set truncation parameters                                     
                                                                                
                                                                                
--- Read in ASCII datafile 'sampl1.dat':                                        
---    (1) Spline interpolate the data to 200 points                            
---    (2) baseline-correct by fitting a line to 20 points at each end          
---    (3) allow shifting of B0 to maximize overlap with data                   
                                                                                


Opening file sampl1.dat                    

   512 raw data points read in ASCII format
    Field range:   3350.00 to    3450.00

  Data baseline-corrected using linear fit to  20 points at each end
  Intercept=  .3281545E-02  Slope= -.9904030E-06 Noise:   .2969554E-03
  Data splined to  200 points
                                                                                
--- Specify parameters to be varied in fitting procedure                        
                                                                                
                                                                                
--- Carry out nonlinear least-squares procedure:                                
---    (1) Stop after a maximum of 40 iterations                                
---    (2) Stop after a maximum of 600 spectral calculations                    
---    (3) Chi-squared convergence tolerance is 1 part in 10^3                  
                                                                                
*** B0(1) outside range of spectrum 1: reset to  3400.5

----------------------------------------------------
  Itr  RedChSq        GIB0      RPRP      RPLL
----------------------------------------------------
S  1  315.75        1.50000   8.00000   8.00000

  *** Warning site 1 spctrm 1: CG did not converge after   104 steps             
S  2  129.66        2.06124   7.36642   8.63867
S  3  68.643        1.94583   7.18476   8.45570
S  4  37.531        2.10895   7.06593   8.34013
S  5  21.091        2.20645   6.98752   8.24783
S  6  12.371        2.23169   6.95223   8.18010
S  7  7.4353        2.20462   6.94999   8.13071
S  8  4.5672        2.15936   6.96000   8.09411
   9  2.9494        2.12185   6.96943   8.06737
  10  2.0760        2.09776   6.97580   8.04822
  11  1.6325        2.09029   6.97929   8.03569
  12  1.4109        2.08819   6.98122   8.02711
  13  1.3018        2.08822   6.98234   8.02122

  ----------------------------------------------------------------------


         MINPACK completed: X vector convergence            
             3 parameters;  200 data points
             288 function evals (CPU time:     2.417 sec)
          Residual norm=   15.6834    
          Chi-squared=  245.969      Reduced Chi-sq=  1.24857    
          Correlation=   .99924       Residual index=  .06472


  ----------------------------------------------------------------------


                        *** Correlation Matrix ***

                GIB0      RPRP      RPLL      SPCTRM1            
                1.0000    -.7162     .6002    -.0258             
                          1.0000    -.2854    -.0608             
                                    1.0000     .5989             
                                              1.0000             

  ----------------------------------------------------------------------


         *** Final Parameters ***
        Parameter      Value             Uncertainty (Chi statistics)
       ----------------------------------------------

               GIB0 =  2.089000     +/-  .2822177E-01
               RPRP =  6.983003     +/-  .6239933E-02
               RPLL =  8.017178     +/-  .4061837E-02
            SPCTRM1 =  3.115805     +/-  .1447471E-01

       Confidence=  .683   Del-Chi-Sqr=  1.0013    
       Del-Chi-Sqr for confidence regions:
       2 parameters:  2.2977         4 parameters:  4.7223    

  Shifts:  file                 shift  auto      B0      B0(eff)
            sampl1               -.52   Y     3400.50   3399.98
