Determining the Effective geometry for vibrational effects

[Lym]

Hello,
I am attempting to calculate the effective geometry of a molecule and have thus far been unsuccessful. I am brand new to Dalton and am fairly certain the issue is with my input file and was wondering what it is that I am doing wrong? The geometry I am getting out from this calculation is the input geometry.

**DALTON INPUT
.NMDDRV
**NMDDRV
.DISPLA
0.01
*Propav
.EFFECTIVE GEOMETRY
**WAVE FUNCTIONS
.DFT
B3LYP
**START
*RESPONS
.THRESH
1.0D-5
**EACH STEP
*RESPONS
.THRESH
1.0D-5
**PROPERTIES
.VIBANA
*RESPONS
.THRESH
1.0D-5
*VIBANA
**END OF DALTON INPUT

thank you for any assistance and I apologize if this is completely off base as submitted.

[kennethruud]

Could you perhaps also post your output file?

Kenneth

[Lym]

Absolutely, I apologize for the delay. I have included both the out file and the molden.inp file.

Thank you again!

[kennethruud]

There is an "Estimated effective geometry" printed in the output file (admittedly somewhat hidden as it comes before the final vibrational analysis). Are you saying this estimated effective geometry is identical to your starting geometry? Because otherwise I would say it seems the calculation has completed successfully.


Best regards,

Kenneth

[Lym]

Thank you I was hesitant to accept that as it was not in final output section and the word "Estimated" made me worried there maybe further refinement I was missing.

Much Appreciated,
Paul

[Lym]

Just a couple quick questions building off this calculation:

If this calculation runs out of time is there a way to restart it.

Given I am only interested in extracting the effective geometry... is there anything extraneous or time consuming here that is being done that is not necessary?

Thank you,
Paul