.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0002897983 0.0000300000 NO
RMS gradient 0.0000709936 0.0005000000 YES
MAX gradient 0.0004081622 0.0020000000 YES
RMS step 0.0017406717 0.0070000000 YES
MAX step 0.0299658456 0.0100000000 NO
........................................................
Max(Bonds) 0.0051 Max(Angles) 0.08
Max(Dihed) 1.72 Max(Improp) 0.00
---------------------------------------------------------------------
The gradient convergence is overachieved with
reasonable convergence on the displacements
Convergence will therefore be signaled now
最后显示优化正常结束：
Timings for individual modules:
Sum of individual times ... 34998.899 sec (= 583.315 min)
GTO integral calculation ... 615.409 sec (= 10.257 min) 1.8 %
SCF iterations ... 25019.477 sec (= 416.991 min) 71.5 %
SCF Gradient evaluation ... 8703.618 sec (= 145.060 min) 24.9 %
Geometry relaxation ... 660.395 sec (= 11.007 min) 1.9 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 9 hours 54 minutes 24 seconds 104 msec