MacSPARTAN '14 Semi-Empirical Program: (x86/Darwin) build 14.119 M0001 Estimating Force Constant matrix by central-differences Calculating Hessian Memory Used: 1.187 Mb Reason for exit: Successful completion Semi-Empirical Program CPU Time : .63 Semi-Empirical Program Wall Time: .74 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: 54 Number of basis functions: 131 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 -311.375912 0.070942 0.130973 3 2 -311.390323 0.032702 0.160756 3 3 -311.390975 0.031942 0.106218 3 4 -311.393539 0.013072 0.120886 4 5 -311.393878 0.013300 0.099105 3 6 -311.394607 0.008047 0.145215 2 7 -311.394607 0.007855 0.115020 1 8 -311.394909 0.003732 0.091296 1 9 -311.394974 0.003552 0.107500 2 10 -311.395014 0.003501 0.089713 2 11 -311.394954 0.004804 0.119774 2 12 -311.394959 0.003084 0.109920 2 13 -311.394857 0.005001 0.110657 2 14 -311.395077 0.003359 0.096127 1 15 -311.395069 0.006293 0.106060 2 16 -311.395084 0.001104 0.015036 2 17 -311.395093 0.001104 0.012118 2 18 -311.395104 0.001006 0.013077 1 19 -311.395115 0.001049 0.012141 1 20 -311.395131 0.000903 0.011754 1 21 -311.395146 0.000895 0.011572 1 22 -311.395160 0.000752 0.012675 1 23 -311.395172 0.000721 0.012637 1 24 -311.395182 0.000586 0.013469 1 25 -311.395190 0.000560 0.013379 1 26 -311.395196 0.000421 0.013639 1 27 -311.395201 0.000329 0.014288 1 28 -311.395204 0.000308 0.013664 1 29 -311.395206 0.000208 0.004275 1 30 -311.395206 0.000213 0.014083 1 Job type: Frequency calculation. Method: RB3LYP Basis set: 6-31G(D) Reason for exit: Successful completion Quantum Calculation CPU Time : 6:27.72 Quantum Calculation Wall Time: 7:40.75 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 -213.118 Memory Used: 783.96 Kb Reason for exit: Successful completion Semi-Empirical Program CPU Time : .02 Semi-Empirical Program Wall Time: .12 MacSPARTAN '14 Properties Program: (x86/Darwin) build 14.119 Temperature Corrections for 298.15 K Reason for exit: Successful completion Properties CPU Time : .29 Properties Wall Time: .40