PROCEDURE:

1. Use Spartan '10 to open the fnnf_cis_PM3.Spartan file in your (username) folder. Click "Setup" in the tool bar and select "Calculations" in the pop-up menu. When the "Calculations" window appears, choose "Equilibrium Geometry" at "Ground" state with "Hartree-Fock," and "6-31G* " in "Vacuum." "Start from" the "Current" (PM3 in this case) geometry.
   
   



2. Click the "OK" button to close the "Calculations" window and select "save as" from "File" pull-down menu. Enter the file name "fnnf_cis_HF.spartan" and click the "Save" button in the "Save As" window.
   
   



3. Select "Submit" from the "Setup" menu to initiate the calculation.
   
   



4. When the smaller "Spartan '10" window appears, click the "OK" button.
   
   



5. Next, click "Display" in the tool bar at the top of Spartan '10 window and select "Output" from the pop-up menu. Enlarge the "Output" window.
   
   



6. Enlarge the "Output" window. The results of the geometry optimization appear at the top of the "Output." With each Step or Cycle the magnitude of the energy (hartree) increases, the maximum energy gradient and the maximum variance in distance decreases. In this example convergence occurs in the 6th Step or Cycle, and the geometry of the molecule is optimized. The energy (-307.580878 hartree) is the electronic energy of the optimized geometry. Multipy this value by the conversion factor 627.5095 kcal/mol-hartree to obtain the electronic energy in unit of kcal/mol.