MacSPARTAN '08 MECHANICS PROGRAM: x86/Darwin       130


 Frequency Calculation

  Adjusted 2 (out of 36) low frequency modes

  Reason for exit: Successful completion 
  Mechanics CPU Time :          .02
  Mechanics Wall Time:         4.66


MacSPARTAN '08 Semi-Empirical Program:  (x86/Darwin)          build  130       

  M0001                                                                      

  Run type: Geometry optimization 
           (Analytical Gradient)
  Model: RHF/AM1   
  Number of shells:  16
    12 S shells
     4 P shells
  Number of basis functions:   24
  Number of electrons:   26
  Use of molecular symmetry disabled
  Molecular charge:      0
  Spin multiplicity:     1

  Point Group = C1  Order =  1 Nsymop =  1
  This system has   30 degrees of freedom

**********************************************************
*  Optimization is subject to the following Constraints  *
*                 (angstroms and degrees)                *
*                                                        *
*  Dihedral     9   6   1   4       set to   180.00      *
*                                currently   180.00      *
*  Dihedral     6   1   4   5       set to   180.00      *
*                                currently  -180.00      *
*                                                        *
**********************************************************

  Initial Hessian option
   Hessian from MMFF94     calculation used.

  Constrained optimization in Cartesian coordinates
  Using Quadratic Penalty Function algorithm
                        Max.      Max.        Neg. 
 Cycle        Energy    Grad.     Dist.       Eigen
     1      -290.5864   0.00554   0.02295
     2      -290.8522   0.04973   0.05445
     3      -284.4141   0.05971   0.05463
     4      -290.4412   0.07431   0.06646
     5      -288.9333   0.02598   0.06129
     6      -290.4447   0.09114   0.03745
     7      -290.7615   0.00688   0.00869
     8      -290.8908   0.00287   0.00404
     9      -290.9156   0.00053   0.00161

     Energy difference below 0.50D-03     ** HALTING OPTIMIZATION **

    10      -290.9170   0.00032   0.00144

** Final Values for requested Constraints **
  Dihedral angle   9  6  1  4 is -179.997 degrees
  Dihedral angle   6  1  4  5 is -179.999 degrees

M0001                                                                          


  Heat of Formation:     -290.917 kJ/mol
    
  Energy Due to Solvation
   Solvation Energy SM5.4/A        -15.862
  Memory Used:         464.63 Kb
  Reason for exit: Successful completion
  Semi-Empirical Program CPU Time :          .06
  Semi-Empirical Program Wall Time:         4.71


SPARTAN PROPERTIES PACKAGE: MAC/P4             build 130    
   
   

  Reason for exit: Successful completion 
  Properties CPU Time :          .11
  Properties Wall Time:         4.64

molecule Profile.25 terminated normally



End-   molecule "Profile.25" Fri Mar 20 12:55:36 2009