MacSPARTAN '08 MECHANICS PROGRAM: x86/Darwin 132 Frequency Calculation Warning: global charge (+0.00) does not match input file (+2) Adjusted 4 (out of 111) low frequency modes Reason for exit: Successful completion Mechanics CPU Time : .08 Mechanics Wall Time: .65 MacSPARTAN '08 Quantum Mechanics Program: (x86/Darwin) build 132v4 Job type: Geometry optimization. Method: RHF Basis set: 3-21G(*) Number of shells: 93 Number of basis functions: 195 Multiplicity: 1 SCF model: A restricted Hartree-Fock SCF calculation will be performed using Pulay DIIS + Geometric Direct Minimization Optimization: Step Energy Max Grad. Max Dist. 1 -4985.177225 0.073458 0.143538 2 -4985.208598 0.051880 0.153794 3 -4985.227380 0.036418 0.178813 4 -4985.237666 0.018187 0.164220 5 -4985.241490 0.005383 0.207560 6 -4985.242103 0.001907 0.197513 7 -4985.242654 0.001467 0.191515 1 8 -4985.239631 0.016674 0.151627 9 -4985.243112 0.006171 0.178054 10 -4985.244273 0.005184 0.190722 1 11 -4985.241002 0.019907 0.159752 12 -4985.244523 0.007690 0.173079 13 -4985.246255 0.003965 0.176271 14 -4985.247898 0.003180 0.179690 15 -4985.249505 0.004209 0.183626 16 -4985.251106 0.006606 0.187412 17 -4985.252689 0.008571 0.191555 18 -4985.254263 0.009971 0.194308 19 -4985.255805 0.012111 0.182315 20 -4985.257242 0.008678 0.199366 21 -4985.258837 0.009508 0.207432 22 -4985.260534 0.010818 0.212426 23 -4985.262436 0.011653 0.217949 24 -4985.264467 0.010883 0.220330 25 -4985.266498 0.009038 0.220624 26 -4985.268431 0.006687 0.219613 27 -4985.270286 0.004403 0.218120 28 -4985.272072 0.003909 0.215372 29 -4985.273823 0.003841 0.215497 30 -4985.275535 0.003747 0.205202 31 -4985.277228 0.003656 0.218298 32 -4985.278868 0.003466 0.191789 33 -4985.280492 0.005379 0.213312 34 -4985.282084 0.004985 0.195502 35 -4985.283596 0.005258 0.202764 36 -4985.285069 0.003905 0.184267 37 -4985.286328 0.003811 0.188628 38 -4985.287498 0.001887 0.180591 39 -4985.288409 0.001690 0.178120 40 -4985.289122 0.000995 0.184921 41 -4985.289559 0.000651 0.157418 42 -4985.289734 0.000702 0.056967 43 -4985.289761 0.000679 0.027467 44 -4985.289783 0.000376 0.025680 45 -4985.289794 0.000207 0.018813 46 -4985.289796 0.000113 0.005750 47 -4985.289797 0.000070 0.003867 Reason for exit: Successful completion Quantum Calculation CPU Time : 36:40.40 Quantum Calculation Wall Time: 40:53.94 SPARTAN PROPERTIES PACKAGE: MAC/P4 build 132 Reason for exit: Successful completion Properties CPU Time : 1.13 Properties Wall Time: 1.50 molecule M0001 terminated normally End- molecule "M0001" Mon Jul 8 11:03:20 2013