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:         4.63


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     0.00      *
*                                currently     0.00      *
*  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      -267.2163   0.02673   0.08202
  Lambda correction applied
     2      -277.0890   0.06967   0.07104
     3      -278.5735   0.23063   0.11221
     4      -278.9562   0.17088   0.05146
     5      -279.0185   0.18508   0.03010
     6      -279.7738   0.00750   0.02003
     7      -279.8862   0.00341   0.00881
     8      -279.9139   0.00368   0.00585
     9      -279.9317   0.00215   0.00227
    10      -279.9434   0.00058   0.00471
    11      -279.9501   0.00039   0.00854
    12      -279.9560   0.00067   0.00232

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

    13      -279.9567   0.00013   0.00032

** Final Values for requested Constraints **
  Dihedral angle   9  6  1  4 is    0.000 degrees
  Dihedral angle   6  1  4  5 is    0.002 degrees

M0001                                                                          


  Heat of Formation:     -279.957 kJ/mol
    
  Energy Due to Solvation
   Solvation Energy SM5.4/A        -17.815
  Memory Used:         464.63 Kb
  Reason for exit: Successful completion
  Semi-Empirical Program CPU Time :          .07
  Semi-Empirical Program Wall Time:         4.72


SPARTAN PROPERTIES PACKAGE: MAC/P4             build 130    
   
   

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

molecule Profile.13 terminated normally



End-   molecule "Profile.13" Fri Mar 20 12:52:45 2009