MacSPARTAN '14 Semi-Empirical Program: (x86/Darwin) build 14.119 M0001 Estimating Force Constant matrix by central-differences Calculating Hessian Memory Used: 1.469 Mb Reason for exit: Successful completion Semi-Empirical Program CPU Time : .97 Semi-Empirical Program Wall Time: 2.09 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: 58 Number of basis functions: 146 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 -968.998119 0.024909 0.103551 5 2 -969.003577 0.017092 0.105798 5 3 -969.003814 0.016589 0.093081 5 4 -969.005763 0.011204 0.141320 4 5 -969.006941 0.008856 0.110036 3 6 -969.007713 0.005761 0.125164 3 7 -969.007760 0.005139 0.122330 3 8 -969.008005 0.003184 0.125977 3 9 -969.008133 0.003738 0.100049 2 10 -969.008204 0.002697 0.031232 2 11 -969.008223 0.002522 0.031266 2 12 -969.008245 0.002298 0.028269 2 13 -969.008233 0.002223 0.031092 2 14 -969.008237 0.002294 0.030793 2 15 -969.008237 0.002285 0.030355 2 16 -969.008225 0.002421 0.030866 2 17 -969.008242 0.002248 0.030270 2 18 -969.008242 0.002235 0.030750 2 19 -969.008253 0.002139 0.030839 2 20 -969.008254 0.002052 0.030036 2 21 -969.008260 0.002023 0.030431 2 22 -969.008258 0.002006 0.029980 2 23 -969.008260 0.002004 0.030026 2 24 -969.008260 0.001877 0.029949 2 25 -969.008254 0.001840 0.029801 2 26 -969.008250 0.002480 0.029425 2 27 -969.008279 0.001762 0.030390 2 28 -969.008289 0.002128 0.026473 2 29 -969.008328 0.001549 0.027388 2 30 -969.008350 0.001702 0.025757 2 31 -969.008385 0.001434 0.007895 2 32 -969.008394 0.001386 0.008350 2 33 -969.008401 0.001461 0.008817 2 34 -969.008409 0.001313 0.008496 2 35 -969.008413 0.001509 0.026733 2 36 -969.008425 0.001550 0.027110 2 37 -969.008438 0.001416 0.009103 2 38 -969.008441 0.001269 0.009263 2 39 -969.008442 0.001373 0.009155 2 40 -969.008444 0.001278 0.010780 2 41 -969.008457 0.001061 0.008585 2 42 -969.008464 0.001098 0.009366 2 43 -969.008474 0.001003 0.008299 2 44 -969.008482 0.001066 0.008997 2 45 -969.008491 0.000924 0.008948 2 46 -969.008498 0.001060 0.009445 2 47 -969.008504 0.000876 0.009807 2 48 -969.008508 0.001075 0.009704 2 49 -969.008513 0.000877 0.009876 2 50 -969.008516 0.001040 0.009870 2 51 -969.008519 0.000915 0.009908 2 52 -969.008522 0.000995 0.009825 2 53 -969.008524 0.000938 0.009768 2 54 -969.008526 0.000963 0.009120 2 55 -969.008530 0.000928 0.009254 2 56 -969.008534 0.000908 0.009291 2 57 -969.008537 0.000896 0.009618 2 58 -969.008539 0.000889 0.009692 2 59 -969.008539 0.000893 0.009580 2 60 -969.008540 0.000886 0.009632 2 61 -969.008540 0.000890 0.009567 2 62 -969.008539 0.000884 0.009551 2 63 -969.008538 0.000887 0.009471 2 64 -969.008539 0.000893 0.009419 2 65 -969.008541 0.000889 0.009138 2 66 -969.008544 0.000885 0.010942 1 67 -969.008551 0.000845 0.010383 1 68 -969.008557 0.000756 0.013183 1 69 -969.008564 0.000737 0.011406 1 70 -969.008569 0.000612 0.013321 1 71 -969.008575 0.000627 0.012055 1 72 -969.008579 0.000482 0.013066 1 73 -969.008583 0.000492 0.012346 1 74 -969.008586 0.000340 0.013124 1 75 -969.008589 0.000339 0.012504 1 76 -969.008591 0.000173 0.003956 1 77 -969.008592 0.000177 0.003741 1 Job type: Frequency calculation. Method: RB3LYP Basis set: 6-31G* & LANL2DZ>Kr Reason for exit: Successful completion Quantum Calculation CPU Time : 43:23.10 Quantum Calculation Wall Time: 45:22.58 MacSPARTAN '14 Properties Program: (x86/Darwin) build 14.119 Temperature Corrections for 298.15 K Reason for exit: Successful completion Properties CPU Time : .46 Properties Wall Time: .57