MacSPARTAN '14 Semi-Empirical Program: (x86/Darwin) build 14.119 M0001 Estimating Force Constant matrix by central-differences Calculating Hessian Memory Used: 3.608 Mb Reason for exit: Successful completion Semi-Empirical Program CPU Time : 3.83 Semi-Empirical Program Wall Time: 4.95 MacSPARTAN '14 Quantum Mechanics Program: (x86/Darwin) build 14.119 Job type: Transition state search. Method: RB3LYP Basis set: 6-31G* & LANL2DZ>Kr Number of shells: 94 Number of basis functions: 226 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 -1165.077489 0.029675 0.112534 5 2 -1165.085777 0.018869 0.082344 5 3 -1165.089879 0.008219 0.061999 5 4 -1165.091221 0.007805 0.096116 5 5 -1165.091589 0.006486 0.117113 5 6 -1165.091526 0.005568 0.122122 5 7 -1165.091515 0.005410 0.068349 4 8 -1165.091595 0.005642 0.063072 3 9 -1165.091944 0.003078 0.103842 3 10 -1165.092022 0.003411 0.079638 3 11 -1165.092024 0.004045 0.068222 3 12 -1165.092027 0.002979 0.027275 3 13 -1165.092044 0.002897 0.026740 2 14 -1165.092092 0.002747 0.026371 2 15 -1165.092110 0.002758 0.028650 2 16 -1165.092149 0.002746 0.029525 2 17 -1165.092152 0.002767 0.027944 2 18 -1165.092170 0.002752 0.028909 2 19 -1165.092166 0.002829 0.028413 2 20 -1165.092170 0.002854 0.027510 2 21 -1165.092163 0.002948 0.027450 2 22 -1165.092163 0.002912 0.026855 2 23 -1165.092182 0.002795 0.026999 2 24 -1165.092178 0.002827 0.026327 2 25 -1165.092189 0.002910 0.026743 2 26 -1165.092174 0.002887 0.027411 2 27 -1165.092185 0.002912 0.028069 2 28 -1165.092179 0.002906 0.028778 2 29 -1165.092187 0.002960 0.028931 2 30 -1165.092190 0.002934 0.027579 2 31 -1165.092212 0.002752 0.028896 2 32 -1165.092216 0.002648 0.032330 1 33 -1165.092264 0.001590 0.026377 2 34 -1165.092269 0.001465 0.009687 2 35 -1165.092274 0.001479 0.009740 2 36 -1165.092272 0.001455 0.009813 2 37 -1165.092272 0.001465 0.009581 2 38 -1165.092275 0.001482 0.009167 2 39 -1165.092274 0.001481 0.008869 2 40 -1165.092274 0.001488 0.009118 2 41 -1165.092275 0.001506 0.027816 2 42 -1165.092275 0.001563 0.024123 1 43 -1165.092296 0.000892 0.008514 2 44 -1165.092300 0.000680 0.008081 2 45 -1165.092299 0.000745 0.009010 2 46 -1165.092298 0.000796 0.009120 2 47 -1165.092297 0.000829 0.009078 2 48 -1165.092297 0.000802 0.009441 2 49 -1165.092297 0.000816 0.009741 2 50 -1165.092297 0.000781 0.009860 2 51 -1165.092297 0.000785 0.009930 2 52 -1165.092297 0.000805 0.009859 2 53 -1165.092297 0.000797 0.011143 1 54 -1165.092306 0.000603 0.010423 1 55 -1165.092311 0.000422 0.009187 2 56 -1165.092312 0.000386 0.008147 2 57 -1165.092312 0.000388 0.008934 2 58 -1165.092312 0.000383 0.009020 2 59 -1165.092311 0.000378 0.008897 2 60 -1165.092309 0.000730 0.009103 2 61 -1165.092312 0.000381 0.009077 2 62 -1165.092312 0.000400 0.009202 2 63 -1165.092311 0.000374 0.009228 2 64 -1165.092310 0.000467 0.009304 2 65 -1165.092312 0.000382 0.009310 2 66 -1165.092312 0.000393 0.009123 1 67 -1165.092314 0.000334 0.009336 2 68 -1165.092314 0.000336 0.008488 1 69 -1165.092316 0.000263 0.009063 2 70 -1165.092317 0.000269 0.008191 1 Job type: Frequency calculation. Method: RB3LYP Basis set: 6-31G* & LANL2DZ>Kr Reason for exit: Successful completion Quantum Calculation CPU Time : 51:02.80 Quantum Calculation Wall Time: 57:54.19 MacSPARTAN '14 Properties Program: (x86/Darwin) build 14.119 Temperature Corrections for 298.15 K Reason for exit: Successful completion Properties CPU Time : 1.03 Properties Wall Time: 2.19