MacSPARTAN '14 Semi-Empirical Program: (x86/Darwin) build 14.119 M0001 Estimating Force Constant matrix by central-differences Calculating Hessian Memory Used: 3.835 Mb Reason for exit: Successful completion Semi-Empirical Program CPU Time : 4.44 Semi-Empirical Program Wall Time: 5.61 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: 94 Number of basis functions: 270 Charge : -1 Multiplicity: 1 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 -767.193686 0.021228 0.078828 4 2 -767.198099 0.004933 0.134845 4 3 -767.198289 0.003264 0.088787 3 4 -767.198451 0.004195 0.088714 3 5 -767.198409 0.002683 0.025173 3 6 -767.198414 0.002754 0.025456 2 7 -767.198436 0.002552 0.032022 2 8 -767.198473 0.002378 0.024705 2 9 -767.198492 0.002082 0.030370 2 10 -767.198522 0.001632 0.036232 2 11 -767.198519 0.001561 0.021936 2 12 -767.198537 0.001349 0.011674 1 13 -767.198543 0.001238 0.012614 1 14 -767.198548 0.001109 0.009355 2 15 -767.198549 0.001060 0.011991 1 16 -767.198554 0.000954 0.011821 1 17 -767.198558 0.000819 0.013373 1 18 -767.198560 0.000718 0.012527 1 19 -767.198564 0.000586 0.013670 1 20 -767.198565 0.000500 0.012520 1 21 -767.198568 0.000384 0.013319 1 22 -767.198569 0.000317 0.013271 1 23 -767.198570 0.000192 0.004081 1 24 -767.198571 0.000177 0.004476 1 Job type: Frequency calculation. Method: RB3LYP Basis set: 6-31G(D) Reason for exit: Successful completion Quantum Calculation CPU Time : 1:46:45.92 Quantum Calculation Wall Time: 1:52:24.29 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 -232.172 Memory Used: 3.131 Mb Reason for exit: Successful completion Semi-Empirical Program CPU Time : .09 Semi-Empirical Program Wall Time: .19 MacSPARTAN '14 Properties Program: (x86/Darwin) build 14.119 Temperature Corrections for 298.15 K Reason for exit: Successful completion Properties CPU Time : .94 Properties Wall Time: 2.06