MacSPARTAN '08 Quantum Mechanics Program: (x86/Darwin) build 131v4 Job type: Reading previous wavefunction Job type: Geometry optimization. Method: RB3LYP Basis set: 6-31G(D) Number of shells: 62 Number of basis functions: 183 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 -515.476730 0.031442 0.062499 2 -515.479947 0.002508 0.005452 3 -515.479985 0.000247 0.004238 4 -515.479986 0.000052 0.013616 Job type: Frequency calculation. Method: RB3LYP Basis set: 6-31G(D) Reason for exit: Successful completion Quantum Calculation CPU Time : 28:34.11 Quantum Calculation Wall Time: 34:25.55 MacSPARTAN '08 Semi-Empirical Program: (x86/Darwin) build 131 Semi-empirical Property Calculation M0001 Guess from Archive Energy Due to Solvation Solvation Energy SM5.4/A -36.939 Memory Used: 1.186 Mb Reason for exit: Successful completion Semi-Empirical Program CPU Time : .04 Semi-Empirical Program Wall Time: 4.93 SPARTAN PROPERTIES PACKAGE: MAC/P4 build 131 Orientation rotated by 179.999994991044 degrees! Temperature Corrections for 298.15 K Reason for exit: Successful completion Properties CPU Time : .54 Properties Wall Time: 5.41 SPARTAN GRAPHICS PROGRAM: MAC/P4 build 131 Graphics requests: volume=potential resolution=med pending volume=density resolution=med pending volume=homo resolution=med pending volume=lumo resolution=med pending volume=potential(charges) resolution=med pending Surface Type Property S.mo P.mo Resolution Value Size Time 1 Elpot 0.500 -5.000 3.000 20.58 2 Density 0.500 0.002 2.000 0.37 3 MO 40 0.500 0.032 2.000 0.04 4 MO 41 0.500 0.032 2.000 0.03 5 Elchg 0.500 -5.000 3.000 0.03 Reason for exit: Successful completion Graphics Program CPU Time : 21.08 Graphics Program Wall Time: 26.37 molecule M0001 terminated normally End- molecule "M0001" Mon Jun 29 14:42:47 2009