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: 4.65 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 -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 -282.2386 0.01688 0.12287 2 -284.8710 0.32751 0.09560 3 -282.1100 0.02954 0.08623 4 -282.6861 0.12511 0.05364 5 -282.7444 0.00962 0.07405 6 -281.1357 0.02206 0.05026 7 -283.3827 0.00134 0.00867 8 -283.3990 0.00248 0.00271 9 -283.4072 0.00036 0.00080 Energy difference below 0.50D-03 ** HALTING OPTIMIZATION ** 10 -283.4082 0.00026 0.00052 ** Final Values for requested Constraints ** Dihedral angle 9 6 1 4 is -0.003 degrees Dihedral angle 6 1 4 5 is -89.729 degrees M0001 Heat of Formation: -283.408 kJ/mol Energy Due to Solvation Solvation Energy SM5.4/A -12.820 Memory Used: 464.63 Kb Reason for exit: Successful completion Semi-Empirical Program CPU Time : .06 Semi-Empirical Program Wall Time: 4.67 SPARTAN PROPERTIES PACKAGE: MAC/P4 build 130 Reason for exit: Successful completion Properties CPU Time : .11 Properties Wall Time: 4.67 molecule Profile.8 terminated normally End- molecule "Profile.8" Fri Mar 20 12:51:34 2009