MacSPARTAN '14 Semi-Empirical Program: (x86/Darwin) build 14.119 M0001 Estimating Force Constant matrix by central-differences Calculating Hessian Memory Used: 1.615 Mb Reason for exit: Successful completion Semi-Empirical Program CPU Time : 1.00 Semi-Empirical Program Wall Time: 2.13 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: 61 Number of basis functions: 184 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 -3275.438885 0.028913 0.225424 4 2 -3275.438450 0.028817 0.104422 3 3 -3275.442591 0.017979 0.124231 3 4 -3275.444207 0.011627 0.125249 3 5 -3275.443998 0.012188 0.117820 3 6 -3275.445042 0.009522 0.091752 2 7 -3275.445402 0.006868 0.107171 1 8 -3275.445826 0.003857 0.081261 2 9 -3275.445920 0.002778 0.044432 1 10 -3275.445993 0.002393 0.036903 2 11 -3275.446022 0.002022 0.044332 2 12 -3275.446048 0.001672 0.042560 2 13 -3275.446061 0.001533 0.041998 2 14 -3275.446062 0.001545 0.043969 2 15 -3275.446063 0.001134 0.014202 2 16 -3275.446063 0.001706 0.041276 2 17 -3275.446080 0.001263 0.009852 1 18 -3275.446090 0.001264 0.010829 1 19 -3275.446100 0.001233 0.010908 1 20 -3275.446109 0.001189 0.009135 1 21 -3275.446115 0.001121 0.010954 2 22 -3275.446117 0.001075 0.009395 2 23 -3275.446120 0.001018 0.009440 2 24 -3275.446121 0.000985 0.010126 2 25 -3275.446124 0.000956 0.008622 2 26 -3275.446127 0.000941 0.008730 2 27 -3275.446131 0.000924 0.008680 2 28 -3275.446134 0.000912 0.008967 2 29 -3275.446136 0.000903 0.008934 2 30 -3275.446138 0.000894 0.008865 2 31 -3275.446139 0.000884 0.016564 1 32 -3275.446139 0.000783 0.013270 2 33 -3275.446143 0.000833 0.012361 1 34 -3275.446127 0.000700 0.010189 2 35 -3275.446134 0.000982 0.008869 1 36 -3275.446126 0.000863 0.010205 1 37 -3275.446122 0.000592 0.008844 1 38 -3275.446117 0.000499 0.010039 1 39 -3275.446114 0.000276 0.010820 1 40 -3275.446113 0.000235 0.009673 1 41 -3275.446112 0.000217 0.009193 2 42 -3275.446112 0.000143 0.002656 1 Job type: Frequency calculation. Method: RB3LYP Basis set: 6-31G* & LANL2DZ>Kr Reason for exit: Successful completion Quantum Calculation CPU Time : 44:42.42 Quantum Calculation Wall Time: 46:09.25 MacSPARTAN '14 Properties Program: (x86/Darwin) build 14.119 Temperature Corrections for 298.15 K Reason for exit: Successful completion Properties CPU Time : .56 Properties Wall Time: 1.67