MacSPARTAN '14 Semi-Empirical Program: (x86/Darwin) build 14.119 M0001 Estimating Force Constant matrix by central-differences Calculating Hessian Memory Used: 7.899 Mb Reason for exit: Successful completion Semi-Empirical Program CPU Time : 13.30 Semi-Empirical Program Wall Time: 14.49 MacSPARTAN '14 Quantum Mechanics Program: (x86/Darwin) build 14.119 Job type: Transition state search. Method: RHF Basis set: 3-21G(*) Number of shells: 127 Number of basis functions: 265 Multiplicity: 1 Parallel Job: 2 threads 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 -7600.728583 0.007729 0.167865 11 2 -7600.727147 0.014781 0.090352 11 3 -7600.726745 0.006629 0.063346 10 4 -7600.727001 0.005140 0.107971 10 5 -7600.726957 0.004819 0.140757 10 6 -7600.726901 0.004188 0.087686 9 7 -7600.727046 0.003835 0.057097 9 8 -7600.727273 0.002965 0.029145 8 9 -7600.727267 0.002905 0.021195 7 10 -7600.727264 0.002938 0.028032 7 11 -7600.727365 0.002714 0.021337 6 12 -7600.727362 0.002611 0.025252 6 13 -7600.727555 0.002219 0.024523 5 14 -7600.727606 0.001948 0.023139 4 15 -7600.727686 0.001774 0.027672 4 16 -7600.727720 0.001626 0.023974 4 17 -7600.727755 0.001614 0.019947 4 18 -7600.727795 0.001428 0.008572 4 19 -7600.727822 0.001360 0.006365 3 20 -7600.727827 0.001327 0.006925 3 21 -7600.727848 0.001262 0.011255 3 22 -7600.727876 0.001138 0.009818 3 23 -7600.727895 0.001075 0.011446 3 24 -7600.727917 0.000953 0.011768 2 25 -7600.727930 0.000892 0.008421 2 26 -7600.727939 0.000866 0.006846 2 27 -7600.727944 0.000854 0.008770 2 28 -7600.727948 0.000818 0.007452 2 29 -7600.727955 0.000792 0.008986 2 30 -7600.727966 0.000691 0.010266 2 31 -7600.727969 0.000669 0.010694 2 32 -7600.727969 0.000665 0.010561 2 33 -7600.727969 0.000659 0.009359 1 34 -7600.727979 0.000585 0.011873 1 35 -7600.727987 0.000498 0.010514 1 36 -7600.727993 0.000438 0.010768 1 37 -7600.727998 0.000368 0.010046 1 38 -7600.728002 0.000316 0.012224 1 39 -7600.728005 0.000232 0.009665 2 40 -7600.728005 0.000246 0.008876 1 Job type: Frequency calculation. Method: RHF Basis set: 3-21G(*) Reason for exit: Successful completion Quantum Calculation CPU Time : 18:36.55 Quantum Calculation Wall Time: 20:12.89 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 -48.894 Memory Used: 7.770 Mb Reason for exit: Successful completion Semi-Empirical Program CPU Time : .30 Semi-Empirical Program Wall Time: .41 MacSPARTAN '14 Properties Program: (x86/Darwin) build 14.119 Temperature Corrections for 298.15 K Reason for exit: Successful completion Properties CPU Time : 1.21 Properties Wall Time: 2.33