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:         4.49


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     0.00      *
*                                currently     0.00      *
*                                                        *
**********************************************************

  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      -289.5978   0.00529   0.07917
     2      -290.5389   0.09418   0.05724
     3      -290.0525   0.20051   0.06655
     4      -287.6812   0.09155   0.09239
     5      -285.8579   0.08009   0.06185
     6      -289.8130   0.05450   0.03754
     7      -289.5085   0.08716   0.03351
     8      -289.9945   0.00329   0.00615
     9      -289.9940   0.00252   0.00547
    10      -290.0180   0.00067   0.00283
    11      -290.0252   0.00037   0.00359
    12      -290.0278   0.00017   0.01054
    13      -290.0301   0.00014   0.00164
    14      -290.0301   0.00009   0.00024

** Final Values for requested Constraints **
  Dihedral angle   9  6  1  4 is  -89.795 degrees
  Dihedral angle   6  1  4  5 is    0.049 degrees

M0001                                                                          


  Heat of Formation:     -290.030 kJ/mol
    
  Energy Due to Solvation
   Solvation Energy SM5.4/A        -17.793
  Memory Used:         464.63 Kb
  Reason for exit: Successful completion
  Semi-Empirical Program CPU Time :          .08
  Semi-Empirical Program Wall Time:         4.56


SPARTAN PROPERTIES PACKAGE: MAC/P4             build 130    
   
   

  Reason for exit: Successful completion 
  Properties CPU Time :          .11
  Properties Wall Time:         4.76

molecule Profile.12 terminated normally



End-   molecule "Profile.12" Fri Mar 20 12:52:31 2009