MacSPARTAN '14 Semi-Empirical Program: (x86/Darwin) build 14.119 M0001 Estimating Force Constant matrix by central-differences Calculating Hessian Memory Used: 2.748 Mb Reason for exit: Successful completion Semi-Empirical Program CPU Time : 2.07 Semi-Empirical Program Wall Time: 3.20 MacSPARTAN '14 Quantum Mechanics Program: (x86/Darwin) build 14.119 Job type: Transition state search. Method: RB3LYP Basis set: 6-31G(D) Number of shells: 80 Number of basis functions: 223 Charge : +1 Multiplicity: 1 Parallel Job: 4 threads SCF model: A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS + Geometric Direct Minimization Optimization: Step Energy Max Grad. Max Dist. 1 -520.197550 0.013686 0.081995 4 2 -520.200712 0.005357 0.082025 4 3 -520.200961 0.003582 0.074289 3 4 -520.200940 0.003829 0.085790 3 5 -520.200934 0.003929 0.090445 2 6 -520.201032 0.002970 0.032815 2 7 -520.201044 0.002768 0.036571 1 8 -520.201083 0.002323 0.031250 2 9 -520.201090 0.002241 0.036001 1 10 -520.201110 0.001821 0.026970 1 11 -520.201126 0.000925 0.014037 1 12 -520.201130 0.000607 0.011114 2 13 -520.201129 0.000512 0.010323 1 14 -520.201131 0.000554 0.010256 1 15 -520.201134 0.000498 0.009917 1 16 -520.201135 0.000439 0.009513 1 17 -520.201137 0.000293 0.009101 1 18 -520.201138 0.000118 0.001927 1 Job type: Frequency calculation. Method: RB3LYP Basis set: 6-31G(D) Reason for exit: Successful completion Quantum Calculation CPU Time : 20:03.68 Quantum Calculation Wall Time: 21:47.38 MacSPARTAN '14 Semi-Empirical Program: (x86/Darwin) build 14.119 Semi-empirical Property Calculation M0001 Guess from Archive Energy Due to Solvation Solvation Energy SM5.4/A -187.489 Memory Used: 2.081 Mb Reason for exit: Successful completion Semi-Empirical Program CPU Time : .06 Semi-Empirical Program Wall Time: .16 MacSPARTAN '14 Properties Program: (x86/Darwin) build 14.119 Temperature Corrections for 298.15 K Reason for exit: Successful completion Properties CPU Time : .69 Properties Wall Time: 1.80