Rep:Mod:12345

Molecule NH3

Calculation Method: RB3LYP

Basis Set 6-31G(d,p)

Final Energy: -56.55776873 a.u.

RMS Gradient: 0.00000485 a.u.

Point Group: C3V

Bond Length: 1.01798

Bond Angle: 105.741

Item               Value     Threshold  Converged?
 Maximum Force            0.000004     0.000450     YES
 RMS     Force            0.000004     0.000300     YES
 Maximum Displacement     0.000072     0.001800     YES
 RMS     Displacement     0.000035     0.001200     YES

test molecule