Mod:Hunt Research Group/soln1

To check, I look to see that the final energy from the opt file is exactly the same as the energy for the freq file (see below) and it appears that they are exactly the same!

[tricia@dyn1244-39]/Users/tricia/work/jobs/zeya $ energy P1111_opt1b.log
 SCF Done:  E(RB+HF-LYP) =  -500.828801987     A.U. after    6 cycles
 SCF Done:  E(RB+HF-LYP) =  -500.828808090     A.U. after   13 cycles
 SCF Done:  E(RB+HF-LYP) =  -500.828800714     A.U. after   12 cycles
[tricia@dyn1244-39]/Users/tricia/work/jobs/zeya $ energy P1111_freq1b.log
 SCF Done:  E(RB+HF-LYP) =  -500.828800714     A.U. after    1 cycles

Then I check your Item for the final set for the opt and the freq:

opt

 Item               Value     Threshold  Converged?
 Maximum Force            0.000075     0.000450     YES
 RMS     Force            0.000029     0.000300     YES
 Maximum Displacement     0.000087     0.001800     YES
 RMS     Displacement     0.000026     0.001200     YES

freq

 Item               Value     Threshold  Converged?
 Maximum Force            0.000075     0.000450     YES
 RMS     Force            0.000029     0.000300     YES
 Maximum Displacement     0.029040     0.001800     NO
 RMS     Displacement     0.007485     0.001200     NO

This is OK, that is the forces which are the most important are converged on both. Remember I talked about the optimiser "cheating" and using updating instead of really actually calculating the the potential energy surface ... this is one of the results of this kind of "cheating". It is important to check when-ever we see this, it means this is a "difficult" case. In this case we are OK since the Harmonic frequencies are all (roughly) within plus/minus 10

Low frequencies ---  -10.1247   -1.3282   -0.0034   -0.0031    0.0018    8.2915
Low frequencies ---  152.8501  189.2091  189.3783

The final result of all this checking is that your job is OK!