MacSPARTAN '14 Semi-Empirical Program: (x86/Darwin) build 14.119 M0001 Estimating Force Constant matrix by central-differences Calculating Hessian Memory Used: 1.545 Mb Reason for exit: Successful completion Semi-Empirical Program CPU Time : 1.00 Semi-Empirical Program Wall Time: 2.11 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: 63 Number of basis functions: 164 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 -3218.896084 0.053555 0.146439 8 2 -3218.911652 0.033156 0.184853 8 3 -3218.916643 0.027723 0.168214 7 4 -3218.922132 0.021662 0.168912 7 5 -3218.922383 0.019208 0.143506 7 6 -3218.923065 0.018961 0.114295 7 7 -3218.926183 0.013619 0.075860 7 8 -3218.926568 0.014227 0.122588 6 9 -3218.926815 0.013445 0.092075 6 10 -3218.927480 0.010879 0.114219 6 11 -3218.928533 0.009359 0.121623 6 12 -3218.928609 0.007898 0.106239 5 13 -3218.928991 0.007575 0.108678 5 14 -3218.929264 0.006890 0.086311 5 15 -3218.929362 0.004536 0.089024 5 16 -3218.929386 0.006319 0.098118 5 17 -3218.929585 0.004585 0.070962 5 18 -3218.929549 0.005248 0.094742 5 19 -3218.929793 0.005428 0.086836 4 20 -3218.929889 0.003480 0.120959 4 21 -3218.929909 0.004374 0.104011 4 22 -3218.929877 0.003833 0.080323 3 23 -3218.929873 0.004556 0.063570 3 24 -3218.929889 0.004706 0.083797 3 25 -3218.929926 0.004210 0.068674 3 26 -3218.929931 0.004180 0.073415 3 27 -3218.929918 0.004718 0.074464 3 28 -3218.929930 0.004267 0.073085 3 29 -3218.929925 0.003348 0.068683 3 30 -3218.929903 0.002522 0.025072 3 31 -3218.929907 0.003223 0.072689 3 32 -3218.929986 0.002457 0.025597 3 33 -3218.930015 0.002440 0.025344 3 34 -3218.930013 0.002312 0.027761 3 35 -3218.930033 0.002278 0.025721 3 36 -3218.930019 0.002363 0.025408 3 37 -3218.930032 0.002266 0.025331 3 38 -3218.930017 0.002316 0.025444 3 39 -3218.930010 0.002280 0.027473 3 40 -3218.930030 0.002250 0.037798 2 41 -3218.930059 0.002053 0.025079 2 42 -3218.930070 0.001814 0.026872 1 43 -3218.930087 0.001732 0.030051 1 44 -3218.930095 0.001124 0.008720 2 45 -3218.930095 0.001182 0.008548 2 46 -3218.930095 0.001245 0.012854 1 47 -3218.930097 0.001037 0.008950 2 48 -3218.930100 0.001045 0.009498 1 49 -3218.930103 0.001006 0.008618 1 50 -3218.930104 0.000919 0.015332 1 51 -3218.930097 0.000650 0.012362 1 52 -3218.930103 0.000629 0.012425 1 53 -3218.930107 0.000639 0.010704 1 54 -3218.930109 0.000641 0.009395 1 55 -3218.930104 0.000673 0.010958 1 56 -3218.930108 0.000709 0.011142 1 57 -3218.930106 0.000736 0.011298 1 58 -3218.930103 0.000751 0.011352 1 59 -3218.930103 0.000801 0.012067 1 60 -3218.930094 0.000840 0.011756 2 61 -3218.930101 0.000870 0.011981 1 62 -3218.930104 0.000892 0.010695 1 63 -3218.930096 0.000961 0.011019 1 64 -3218.930100 0.000966 0.012320 1 65 -3218.930095 0.000977 0.010500 1 66 -3218.930091 0.001033 0.011687 1 67 -3218.930088 0.001060 0.011985 1 68 -3218.930070 0.001149 0.009647 2 69 -3218.930087 0.001107 0.010458 2 70 -3218.930104 0.001060 0.010359 2 71 -3218.930122 0.000996 0.010910 1 72 -3218.930139 0.000897 0.010877 1 73 -3218.930155 0.000708 0.011198 1 74 -3218.930162 0.000518 0.012831 1 75 -3218.930166 0.000455 0.012116 1 76 -3218.930166 0.000424 0.012450 2 77 -3218.930173 0.000437 0.013533 1 78 -3218.930174 0.000427 0.012116 1 79 -3218.930167 0.000389 0.010563 2 80 -3218.930179 0.000402 0.011355 2 81 -3218.930190 0.000402 0.012105 2 82 -3218.930199 0.000401 0.012348 2 83 -3218.930204 0.000401 0.013808 1 84 -3218.930197 0.000397 0.014876 1 85 -3218.930204 0.000403 0.013781 1 86 -3218.930202 0.000402 0.014856 1 87 -3218.930192 0.000465 0.013336 2 88 -3218.930203 0.000491 0.016101 1 89 -3218.930206 0.000513 0.012369 1 90 -3218.930197 0.000536 0.013001 2 91 -3218.930204 0.000540 0.016395 2 92 -3218.930198 0.000566 0.015664 1 93 -3218.930199 0.000571 0.013543 1 94 -3218.930196 0.000539 0.013691 1 95 -3218.930193 0.000518 0.013659 1 96 -3218.930189 0.000495 0.013707 1 97 -3218.930186 0.000470 0.013724 1 98 -3218.930182 0.000449 0.013741 1 99 -3218.930178 0.000420 0.013882 1 100 -3218.930175 0.000401 0.013661 1 101 -3218.930170 0.000386 0.013676 1 102 -3218.930165 0.000374 0.013741 1 103 -3218.930160 0.000368 0.013233 1 104 -3218.930154 0.000356 0.013161 1 105 -3218.930148 0.000349 0.012389 1 106 -3218.930140 0.000340 0.012437 1 107 -3218.930131 0.000332 0.012479 1 108 -3218.930123 0.000323 0.012515 1 109 -3218.930115 0.000319 0.012545 1 110 -3218.930106 0.000319 0.012285 1 111 -3218.930098 0.000301 0.012991 1 112 -3218.930092 0.000291 0.013120 1 113 -3218.930085 0.000290 0.013243 1 114 -3218.930095 0.000265 0.014929 2 115 -3218.930099 0.000242 0.015283 2 116 -3218.930100 0.000237 0.016257 2 117 -3218.930101 0.000232 0.014207 1 Job type: Frequency calculation. Method: RB3LYP Basis set: 6-31G* & LANL2DZ>Kr Reason for exit: Successful completion Quantum Calculation CPU Time : 1:14:14.05 Quantum Calculation Wall Time: 1:16:47.57 MacSPARTAN '14 Properties Program: (x86/Darwin) build 14.119 Temperature Corrections for 298.15 K Reason for exit: Successful completion Properties CPU Time : .55 Properties Wall Time: 1.66