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   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      -290.4464   0.02058   0.10697
     2      -294.5548   0.29530   0.09344
     3      -291.8817   0.07280   0.06603
     4      -290.9243   0.10261   0.05833
     5      -293.9474   0.00675   0.03508
     6      -293.5274   0.01240   0.03799
     7      -293.7039   0.01225   0.09129
     8      -292.1305   0.02143   0.06367
     9      -294.1795   0.00162   0.00298
    10      -294.1845   0.00038   0.00202
    11      -294.1869   0.00013   0.00751
    12      -294.1911   0.00020   0.00535

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

    13      -294.1920   0.00016   0.00220

** Final Values for requested Constraints **
  Dihedral angle   9  6  1  4 is -179.977 degrees
  Dihedral angle   6  1  4  5 is  -89.779 degrees

M0001                                                                          


  Heat of Formation:     -294.192 kJ/mol
    
  Energy Due to Solvation
   Solvation Energy SM5.4/A        -16.462
  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:         4.77

molecule Profile.6 terminated normally



End-   molecule "Profile.6" Fri Mar 20 12:51:06 2009