MacSPARTAN '14 Semi-Empirical Program: (x86/Darwin) build 14.119 M0001 Estimating Force Constant matrix by central-differences Calculating Hessian Memory Used: 1.608 Mb Reason for exit: Successful completion Semi-Empirical Program CPU Time : .98 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(D) Number of shells: 62 Number of basis functions: 161 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 Optimization: Step Energy Max Grad. Max Dist. 1 -383.787581 0.040774 0.113139 2 2 -383.793746 0.017265 0.089053 3 3 -383.795539 0.014002 0.095918 2 4 -383.796900 0.007668 0.094731 2 5 -383.797902 0.005915 0.076673 2 6 -383.798666 0.003441 0.085930 2 7 -383.799357 0.002900 0.025326 2 8 -383.799593 0.002112 0.037501 2 9 -383.799813 0.002164 0.025004 2 10 -383.800022 0.001657 0.038830 2 11 -383.800218 0.001800 0.029734 2 12 -383.800403 0.001614 0.037440 2 13 -383.800583 0.001648 0.034336 2 14 -383.800752 0.001426 0.011982 2 15 -383.800806 0.001371 0.012117 3 16 -383.800858 0.001335 0.012166 2 17 -383.800912 0.001310 0.012670 2 18 -383.800963 0.001264 0.012542 2 19 -383.801015 0.001205 0.012928 2 20 -383.801065 0.001183 0.012865 2 21 -383.801116 0.001105 0.013004 2 22 -383.801164 0.001104 0.013274 2 23 -383.801213 0.001022 0.012668 2 24 -383.801259 0.001018 0.013761 2 25 -383.801304 0.000980 0.012303 1 26 -383.801349 0.000929 0.013945 2 27 -383.801394 0.000931 0.012539 1 28 -383.801438 0.000861 0.013838 1 29 -383.801481 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0.001025 0.012242 2 87 -383.803450 0.000981 0.011866 2 88 -383.803480 0.001047 0.012648 2 89 -383.803514 0.001007 0.012006 2 90 -383.803545 0.001058 0.012598 2 91 -383.803578 0.001031 0.012361 2 92 -383.803610 0.001051 0.012587 2 93 -383.803642 0.001055 0.013110 2 94 -383.803674 0.001102 0.012141 2 95 -383.803705 0.001080 0.013133 2 96 -383.803736 0.001127 0.011177 2 97 -383.803767 0.001083 0.012338 2 98 -383.803797 0.001067 0.010828 2 99 -383.803827 0.001072 0.011900 2 100 -383.803855 0.001023 0.011059 2 101 -383.803884 0.001054 0.011542 2 102 -383.803910 0.000978 0.011320 2 103 -383.803936 0.001036 0.010987 2 104 -383.803961 0.000980 0.010665 2 105 -383.803984 0.001005 0.010327 2 106 -383.804007 0.000856 0.011072 2 107 -383.804029 0.000982 0.010544 2 108 -383.804051 0.000803 0.011436 2 109 -383.804072 0.000995 0.011176 2 110 -383.804093 0.000752 0.010979 2 111 -383.804111 0.000977 0.011300 2 112 -383.804130 0.000763 0.010710 2 113 -383.804148 0.000926 0.011471 2 114 -383.804167 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-383.804588 0.001091 0.010179 2 143 -383.804600 0.000856 0.010619 2 144 -383.804611 0.001128 0.009464 2 145 -383.804621 0.000829 0.010119 2 146 -383.804630 0.001182 0.009241 2 147 -383.804638 0.000796 0.009333 2 148 -383.804645 0.001201 0.009047 2 149 -383.804651 0.000786 0.008695 2 150 -383.804655 0.001144 0.008783 2 151 -383.804660 0.000815 0.008558 2 152 -383.804664 0.001070 0.008837 2 153 -383.804667 0.000859 0.008377 2 154 -383.804670 0.000993 0.009104 2 155 -383.804672 0.000923 0.007699 2 156 -383.804673 0.000968 0.009198 2 157 -383.804674 0.001002 0.007375 2 158 -383.804674 0.001004 0.009100 2 159 -383.804674 0.001343 0.007246 2 160 -383.804674 0.000976 0.008934 2 161 -383.804673 0.001384 0.007459 2 162 -383.804674 0.000979 0.008642 2 163 -383.804673 0.001365 0.007844 2 164 -383.804674 0.000954 0.008268 2 165 -383.804674 0.001338 0.008038 2 166 -383.804674 0.001013 0.008099 2 167 -383.804674 0.001288 0.008207 2 168 -383.804674 0.001082 0.008142 2 169 -383.804674 0.001038 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-383.804889 0.000446 0.007823 1 309 -383.804890 0.000518 0.007547 1 310 -383.804892 0.000449 0.007807 1 311 -383.804893 0.000495 0.008580 1 312 -383.804894 0.000413 0.008812 2 313 -383.804895 0.000458 0.009293 1 314 -383.804895 0.000404 0.008728 1 315 -383.804896 0.000430 0.010739 1 316 -383.804897 0.000420 0.010167 2 317 -383.804897 0.000386 0.010562 2 318 -383.804897 0.000368 0.010288 1 319 -383.804897 0.000483 0.010482 1 320 -383.804899 0.000334 0.009319 2 321 -383.804900 0.000464 0.010062 1 322 -383.804901 0.000346 0.009415 1 323 -383.804902 0.000439 0.009692 1 324 -383.804903 0.000390 0.008804 1 325 -383.804904 0.000414 0.008865 1 326 -383.804905 0.000427 0.008122 2 327 -383.804906 0.000395 0.008134 1 328 -383.804907 0.000444 0.008073 2 329 -383.804907 0.000386 0.008000 1 330 -383.804908 0.000450 0.007990 2 331 -383.804909 0.000402 0.007947 1 332 -383.804909 0.000453 0.007896 1 333 -383.804910 0.000424 0.007969 2 334 -383.804911 0.000445 0.007954 1 335 -383.804912 0.000443 0.007957 1 336 -383.804913 0.000450 0.007961 1 337 -383.804914 0.000449 0.007992 2 338 -383.804915 0.000430 0.007965 2 339 -383.804916 0.000441 0.007947 1 340 -383.804917 0.000408 0.007836 2 341 -383.804917 0.000430 0.007941 2 342 -383.804917 0.000383 0.007788 2 343 -383.804918 0.000425 0.007965 2 344 -383.804917 0.000372 0.007810 2 345 -383.804917 0.000422 0.008155 1 346 -383.804918 0.000393 0.007888 2 347 -383.804918 0.000422 0.008135 2 348 -383.804919 0.000392 0.007898 2 349 -383.804918 0.000451 0.008097 2 350 -383.804918 0.000394 0.007918 2 351 -383.804918 0.000391 0.008072 2 352 -383.804919 0.000390 0.003695 1 353 -383.804922 0.000409 0.009869 1 354 -383.804929 0.000429 0.009428 1 355 -383.804936 0.000375 0.008945 1 356 -383.804941 0.000410 0.008354 1 357 -383.804946 0.000387 0.008690 1 358 -383.804951 0.000357 0.008695 1 359 -383.804955 0.000329 0.009651 1 360 -383.804959 0.000265 0.009643 1 361 -383.804961 0.000293 0.010342 1 362 -383.804964 0.000193 0.002931 1 363 -383.804964 0.000196 0.003035 1 Job type: Frequency calculation. Method: RB3LYP Basis set: 6-31G(D) Reason for exit: Successful completion Quantum Calculation CPU Time : 48:52.60 Quantum Calculation Wall Time: 1:02:24.61 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 -195.674 Memory Used: 1.094 Mb Reason for exit: Successful completion Semi-Empirical Program CPU Time : .03 Semi-Empirical Program Wall Time: .13 MacSPARTAN '14 Properties Program: (x86/Darwin) build 14.119 Temperature Corrections for 298.15 K Reason for exit: Successful completion Properties CPU Time : .54 Properties Wall Time: .65