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: 4.56 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 90.00 * * currently 90.00 * * * ********************************************************** Initial Hessian option Hessian from MMFF94 calculation used. Max. Max. Neg. Cycle Energy Grad. Dist. Eigen 1 -291.2425 0.00917 0.04240 2 -291.9333 0.00584 0.00577 3 -292.0194 0.00173 0.00169 4 -292.0267 0.00082 0.00101 Energy difference below 0.50D-03 ** HALTING OPTIMIZATION ** 5 -292.0283 0.00010 0.00032 ** Final Values for requested Constraints ** Dihedral angle 9 6 1 4 is -90.000 degrees Dihedral angle 6 1 4 5 is 90.000 degrees M0001 Heat of Formation: -292.028 kJ/mol Energy Due to Solvation Solvation Energy SM5.4/A -15.899 Memory Used: 464.63 Kb Reason for exit: Successful completion Semi-Empirical Program CPU Time : .04 Semi-Empirical Program Wall Time: 4.71 SPARTAN PROPERTIES PACKAGE: MAC/P4 build 130 Reason for exit: Successful completion Properties CPU Time : .11 Properties Wall Time: 4.74 molecule Profile.19 terminated normally End- molecule "Profile.19" Fri Mar 20 12:54:10 2009