MacSPARTAN '14 Semi-Empirical Program: (x86/Darwin) build 14.119 M0001 Estimating Force Constant matrix by central-differences Calculating Hessian Memory Used: 2.928 Mb Reason for exit: Successful completion Semi-Empirical Program CPU Time : 2.21 Semi-Empirical Program Wall Time: 3.34 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: 82 Number of basis functions: 236 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 -652.566500 0.038468 0.100072 6 2 -652.574374 0.004838 0.112922 6 3 -652.574614 0.004679 0.089610 5 4 -652.574943 0.004977 0.087606 4 5 -652.575425 0.003359 0.098618 3 6 -652.575592 0.003395 0.083997 3 7 -652.575879 0.002229 0.028844 3 8 -652.575905 0.002182 0.036880 2 9 -652.575996 0.001899 0.038147 2 10 -652.576050 0.001910 0.034319 2 11 -652.576118 0.001679 0.036793 2 12 -652.576181 0.001439 0.013213 2 13 -652.576201 0.001388 0.012243 2 14 -652.576217 0.001341 0.012108 2 15 -652.576232 0.001291 0.011686 2 16 -652.576250 0.001224 0.011852 2 17 -652.576265 0.001161 0.011422 2 18 -652.576279 0.001122 0.010798 2 19 -652.576292 0.001073 0.010721 2 20 -652.576302 0.001060 0.009776 2 21 -652.576312 0.001042 0.009961 2 22 -652.576318 0.001017 0.008315 2 23 -652.576324 0.000978 0.010040 2 24 -652.576334 0.000940 0.010795 2 25 -652.576344 0.000886 0.009755 2 26 -652.576352 0.000844 0.010645 2 27 -652.576360 0.000792 0.010342 1 28 -652.576370 0.000762 0.011358 1 29 -652.576380 0.000682 0.010266 1 30 -652.576388 0.000659 0.011441 1 31 -652.576396 0.000579 0.010203 1 32 -652.576403 0.000577 0.011668 1 33 -652.576409 0.000477 0.010055 1 34 -652.576415 0.000477 0.011981 1 35 -652.576419 0.000426 0.011053 2 36 -652.576421 0.000403 0.009319 2 37 -652.576421 0.000417 0.010053 2 38 -652.576421 0.000391 0.008732 2 39 -652.576421 0.000431 0.009542 2 40 -652.576421 0.000393 0.009120 1 41 -652.576425 0.000373 0.009850 1 42 -652.576428 0.000309 0.008624 1 43 -652.576431 0.000278 0.009749 1 44 -652.576433 0.000175 0.003210 1 45 -652.576433 0.000155 0.002891 1 Job type: Frequency calculation. Method: RB3LYP Basis set: 6-31G(D) Reason for exit: Successful completion Quantum Calculation CPU Time : 22:06.80 Quantum Calculation Wall Time: 25:08.02 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 -277.891 Memory Used: 2.253 Mb Reason for exit: Successful completion Semi-Empirical Program CPU Time : .05 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 : .65 Properties Wall Time: 1.76