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:         4.51


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   -90.00      *
*                                currently   -90.00      *
*                                                        *
**********************************************************

  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      -293.8775   0.00516   0.11210
     2      -295.3207   0.30287   0.07505
     3      -293.8812   0.01552   0.06485
     4      -293.7138   0.08226   0.05275
     5      -293.9550   0.00796   0.02459
     6      -294.0854   0.00629   0.01549
     7      -294.1836   0.00071   0.00260
     8      -294.1830   0.00076   0.00322
     9      -294.1866   0.00022   0.00842
    10      -294.1903   0.00023   0.00512

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

    11      -294.1918   0.00021   0.00098

** Final Values for requested Constraints **
  Dihedral angle   9  6  1  4 is -179.970 degrees
  Dihedral angle   6  1  4  5 is  -89.781 degrees

M0001                                                                          


  Heat of Formation:     -294.192 kJ/mol
    
  Energy Due to Solvation
   Solvation Energy SM5.4/A        -16.465
  Memory Used:         464.63 Kb
  Reason for exit: Successful completion
  Semi-Empirical Program CPU Time :          .06
  Semi-Empirical Program Wall Time:         4.69


SPARTAN PROPERTIES PACKAGE: MAC/P4             build 130    
   
   

  Reason for exit: Successful completion 
  Properties CPU Time :          .11
  Properties Wall Time:         4.73

molecule Profile.10 terminated normally



End-   molecule "Profile.10" Fri Mar 20 12:52:03 2009