MacSPARTAN '08 MECHANICS PROGRAM: x86/Darwin       130


 Frequency Calculation

  Adjusted 3 (out of 36) low frequency modes

  Reason for exit: Successful completion 
  Mechanics CPU Time :          .02
  Mechanics Wall Time:         4.67


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   -90.00      *
*                                currently   -90.00      *
*  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      -287.4255   0.00619   0.03306
     2      -287.7753   0.06130   0.05821
     3      -284.7661   0.07705   0.05504
     4      -285.7615   0.10314   0.08329
     5      -286.1438   0.02761   0.06422
     6      -286.4819   0.03915   0.04126
     7      -287.6715   0.00959   0.02169
     8      -287.5711   0.01221   0.01337
     9      -287.7915   0.00023   0.00216

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

    10      -287.7933   0.00010   0.00558

** Final Values for requested Constraints **
  Dihedral angle   9  6  1  4 is  -89.929 degrees
  Dihedral angle   6  1  4  5 is  179.984 degrees

M0001                                                                          


  Heat of Formation:     -287.793 kJ/mol
    
  Energy Due to Solvation
   Solvation Energy SM5.4/A        -13.846
  Memory Used:         464.63 Kb
  Reason for exit: Successful completion
  Semi-Empirical Program CPU Time :          .06
  Semi-Empirical Program Wall Time:         4.70


SPARTAN PROPERTIES PACKAGE: MAC/P4             build 130    
   
   

  Reason for exit: Successful completion 
  Properties CPU Time :          .11
  Properties Wall Time:         4.74

molecule Profile.2 terminated normally



End-   molecule "Profile.2" Fri Mar 20 12:50:09 2009