Carlier Group Gaussian User Manual - Virginia Tech

Carlier Group Gaussian User Manual 25
ii.
To see if you are getting close to convergence
egrep 'YES| NO ' filename.out
this will give you info on
Max Force
RMS Force
Max Displacement
RMS Displacement
for DFT calc, forces often converge before Displacement. Under most circumstances,
YES is needed for all four before the optimization will finish. Note that this command
does not work with grep; you must use egrep. An example showing progression towards
successful convergence (beginning omitted):
Maximum Force 0.000066 0.000450 YES
RMS Force 0.000014 0.000300 YES
Maximum Displacement 0.009215 0.001800 NO
RMS Displacement 0.001611 0.001200 NO
Maximum Force 0.000037 0.000450 YES
RMS Force 0.000008 0.000300 YES
Maximum Displacement 0.003695 0.001800 NO
RMS Displacement 0.000553 0.001200 YES
Maximum Force 0.000022 0.000450 YES
RMS Force 0.000004 0.000300 YES
Maximum Displacement 0.002317 0.001800 NO
RMS Displacement 0.000374 0.001200 YES
Maximum Force 0.000012 0.000450 YES
RMS Force 0.000002 0.000300 YES
Maximum Displacement 0.000918 0.001800 YES
RMS Displacement 0.000150 0.001200 YES
iii.
To see if the Opt is done on a Opt+Freq job, type
egrep Job filename.out
If you have only one Job line, then the Opt is done and the Freq job is going. When
the Freq. job is done you will get two Job lines
iv.
To check the progress of your frequency job,
egrep vectors filename.out
Which will give you output like
135 vectors were produced by pass 0.
135 vectors were produced by pass 1.
135 vectors were produced by pass 2.