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:         4.65


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      -286.7361   0.01025   0.06066
     2      -287.6710   0.02598   0.08114
     3      -279.8707   0.10108   0.08048
     4      -287.1867   0.04202   0.05402
     5      -286.1299   0.15890   0.03231
     6      -287.5881   0.00631   0.05687
     7      -287.1313   0.01247   0.04626
     8      -287.7140   0.00751   0.01342
     9      -287.7250   0.00609   0.00687
    10      -287.7868   0.00045   0.00331
    11      -287.7894   0.00033   0.00827
    12      -287.7940   0.00028   0.00882
    13      -287.7965   0.00023   0.00044
    14      -287.7966   0.00006   0.00005

** Final Values for requested Constraints **
  Dihedral angle   9  6  1  4 is   89.930 degrees
  Dihedral angle   6  1  4  5 is -179.984 degrees

M0001                                                                          


  Heat of Formation:     -287.797 kJ/mol
    
  Energy Due to Solvation
   Solvation Energy SM5.4/A        -13.837
  Memory Used:         464.63 Kb
  Reason for exit: Successful completion
  Semi-Empirical Program CPU Time :          .08
  Semi-Empirical Program Wall Time:         4.73


SPARTAN PROPERTIES PACKAGE: MAC/P4             build 130    
   
   

  Reason for exit: Successful completion 
  Properties CPU Time :          .11
  Properties Wall Time:         4.75

molecule Profile.4 terminated normally



End-   molecule "Profile.4" Fri Mar 20 12:50:38 2009