MacSPARTAN '14 Semi-Empirical Program: (x86/Darwin) build 14.119 M0001 Estimating Force Constant matrix by central-differences Calculating Hessian Memory Used: 2.198 Mb Reason for exit: Successful completion Semi-Empirical Program CPU Time : 1.96 Semi-Empirical Program Wall Time: 3.09 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: 73 Number of basis functions: 197 Charge : +1 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 -882.656001 0.078811 0.101820 7 RC=125 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: 73 Number of basis functions: 197 Charge : +1 Multiplicity: 1 SCF model: A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS + Geometric Direct Minimization 2 -882.688944 0.036120 0.167560 7 Restart with RIC 3 -882.689800 0.033061 0.150579 7 4 -882.691783 0.030756 0.149877 7 5 -882.692692 0.029794 0.150672 7 6 -882.694747 0.021964 0.169076 6 7 -882.694983 0.021607 0.154001 6 8 -882.696915 0.017905 0.121866 6 9 -882.697535 0.016729 0.105202 5 10 -882.698199 0.014708 0.134561 5 11 -882.698237 0.012189 0.142285 4 12 -882.699322 0.007116 0.082798 4 13 -882.699746 0.005512 0.116811 3 14 -882.699755 0.006467 0.073099 3 15 -882.700225 0.004836 0.101535 3 16 -882.700542 0.003506 0.089371 3 17 -882.700866 0.003046 0.078417 3 18 -882.701022 0.006637 0.077631 3 19 -882.701236 0.004593 0.079006 3 20 -882.701455 0.005677 0.085311 3 21 -882.701586 0.002523 0.034913 3 22 -882.701668 0.002535 0.033501 3 23 -882.701682 0.002468 0.035481 3 24 -882.701737 0.002458 0.036634 3 25 -882.701756 0.003058 0.093142 3 26 -882.701650 0.008111 0.116060 3 27 -882.701827 0.004764 0.102358 3 28 -882.701764 0.004189 0.105649 3 29 -882.701762 0.002815 0.029419 3 30 -882.701756 0.003586 0.102027 3 31 -882.701775 0.003853 0.104384 3 32 -882.701747 0.002978 0.029157 2 33 -882.701754 0.002984 0.036568 2 34 -882.701763 0.002998 0.039178 2 35 -882.701828 0.002826 0.034033 2 36 -882.701819 0.002836 0.033393 2 37 -882.701836 0.002944 0.035869 2 38 -882.701849 0.002855 0.034763 2 39 -882.701994 0.002338 0.034237 2 40 -882.702013 0.002017 0.036542 1 41 -882.702063 0.001887 0.036109 2 42 -882.702081 0.001849 0.032028 2 43 -882.702097 0.001860 0.038427 2 44 -882.702108 0.001895 0.030752 2 RC=125 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: 73 Number of basis functions: 197 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 2 -882.702118 0.001964 0.030012 2 Restart with RIC 3 -882.702114 0.001826 0.038498 1 4 -882.702160 0.001465 0.011928 1 5 -882.702170 0.001554 0.035378 1 6 -882.702199 0.001484 0.011915 1 7 -882.702208 0.001370 0.012204 2 8 -882.702217 0.001494 0.011641 2 9 -882.702226 0.001345 0.013824 2 10 -882.702234 0.001465 0.013667 2 11 -882.702243 0.001334 0.014991 2 12 -882.702252 0.001402 0.015719 2 13 -882.702261 0.001337 0.015808 2 14 -882.702270 0.001339 0.016837 2 15 -882.702279 0.001353 0.016499 2 16 -882.702287 0.001301 0.017356 2 17 -882.702295 0.001355 0.017247 2 18 -882.702303 0.001298 0.017746 2 19 -882.702310 0.001332 0.017669 2 20 -882.702318 0.001316 0.017930 2 21 -882.702324 0.001300 0.018046 2 22 -882.702332 0.001342 0.018130 2 23 -882.702337 0.001275 0.018302 2 24 -882.702344 0.001353 0.018409 2 25 -882.702350 0.001259 0.018298 2 26 -882.702357 0.001346 0.018593 2 27 -882.702363 0.001248 0.018250 2 28 -882.702369 0.001325 0.018626 2 29 -882.702375 0.001245 0.018224 2 30 -882.702381 0.001294 0.018565 2 31 -882.702387 0.001240 0.018038 2 32 -882.702393 0.001258 0.018449 2 33 -882.702399 0.001225 0.017611 2 34 -882.702405 0.001219 0.018255 2 35 -882.702411 0.001206 0.017119 2 36 -882.702417 0.001184 0.017866 2 37 -882.702423 0.001185 0.016698 2 38 -882.702429 0.001155 0.017284 1 39 -882.702435 0.001142 0.016107 1 40 -882.702440 0.001108 0.016484 1 41 -882.702446 0.001081 0.015431 1 42 -882.702451 0.001059 0.015637 1 43 -882.702456 0.001020 0.014721 1 44 -882.702461 0.001011 0.014824 1 45 -882.702465 0.000964 0.014021 1 46 -882.702469 0.000959 0.013969 1 47 -882.702473 0.000912 0.013374 1 48 -882.702476 0.000894 0.012900 1 49 -882.702479 0.000848 0.012896 1 50 -882.702482 0.000805 0.012305 1 51 -882.702484 0.000791 0.012855 1 52 -882.702486 0.000719 0.012438 2 53 -882.702488 0.000765 0.012798 1 54 -882.702489 0.000656 0.012546 1 55 -882.702490 0.000685 0.011853 1 56 -882.702491 0.000493 0.013096 1 57 -882.702492 0.000471 0.012429 1 58 -882.702493 0.000262 0.013479 1 Job type: Frequency calculation. Method: RB3LYP Basis set: 6-31G(D) Reason for exit: Successful completion Quantum Calculation CPU Time : 22:11.61 Quantum Calculation Wall Time: 25:12.87 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 -187.843 Memory Used: 1.589 Mb Reason for exit: Successful completion Semi-Empirical Program CPU Time : .05 Semi-Empirical Program Wall Time: .15 MacSPARTAN '14 Properties Program: (x86/Darwin) build 14.119 Temperature Corrections for 298.15 K Reason for exit: Successful completion Properties CPU Time : .58 Properties Wall Time: 1.69