MacSPARTAN '08 Semi-Empirical Program: (x86/Darwin) build 131 M0001 Estimating Force Constant matrix by central-differences Calculating Hessian Memory Used: 1.658 Mb Reason for exit: Successful completion Semi-Empirical Program CPU Time : 3.85 Semi-Empirical Program Wall Time: 4.30 MacSPARTAN '08 Quantum Mechanics Program: (x86/Darwin) build 132v4 Job type: Transition state search. Method: RHF Basis set: 3-21G(*) Number of shells: 52 Number of basis functions: 112 Multiplicity: 1 SCF model: A restricted Hartree-Fock SCF calculation will be performed using Pulay DIIS + Geometric Direct Minimization Optimization: Step Energy Max Grad. Max Dist. 1 -436.064163 0.046475 0.088469 1 2 -436.075951 0.009407 0.095240 1 3 -436.077242 0.004747 0.095247 1 4 -436.077549 0.002405 0.033737 1 5 -436.077593 0.001977 0.035081 1 6 -436.077616 0.001451 0.012198 1 7 -436.077624 0.000891 0.012522 1 8 -436.077627 0.000766 0.010576 1 9 -436.077629 0.000239 0.011249 1 10 -436.077629 0.000342 0.010048 1 11 -436.077629 0.000448 0.003842 1 12 -436.077629 0.000331 0.010513 2 13 -436.077629 0.001013 0.009681 2 14 -436.077629 0.000456 0.009187 1 15 -436.077630 0.000073 0.003612 1 Job type: Frequency calculation. Method: RHF Basis set: 3-21G(*) Reason for exit: Successful completion Quantum Calculation CPU Time : 2:37.94 Quantum Calculation Wall Time: 3:01.47 MacSPARTAN '08 Semi-Empirical Program: (x86/Darwin) build 131 Semi-empirical Property Calculation M0001 Guess from Archive Energy Due to Solvation Solvation Energy SM5.4/A -11.062 Memory Used: 1.141 Mb Reason for exit: Successful completion Semi-Empirical Program CPU Time : .03 Semi-Empirical Program Wall Time: .46 SPARTAN PROPERTIES PACKAGE: MAC/P4 build 132 Temperature Corrections for 298.15 K Reason for exit: Successful completion Properties CPU Time : .42 Properties Wall Time: .97 molecule M0001 terminated normally End- molecule "M0001" Thu Jul 26 16:15:01 2012