First question here, so I apologize if my formatting is incorrect. As the question states, I am trying to get Gaussian 16 to output vibrational normal mode coordinates with a higher precision than its current default. Below is an example of the output I am currently getting in the log file:
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and normal coordinates:
1 2 3
A A A
Frequencies -- 38.7548 62.6890 88.0718
Red. masses -- 10.7691 6.1516 10.0392
Frc consts -- 0.0095 0.0142 0.0459
IR Inten -- 3.1602 3.2970 4.7596
Atom AN X Y Z X Y Z X Y Z
1 6 -0.02 -0.13 0.20 0.04 0.06 -0.07 -0.03 0.08 -0.13
2 6 0.01 -0.08 0.06 0.01 -0.01 0.10 -0.03 0.05 -0.07
3 6 0.04 -0.03 -0.02 -0.02 -0.10 0.29 -0.05 -0.02 0.10
4 6 0.03 -0.02 0.01 -0.01 -0.10 0.28 -0.07 -0.07 0.25
5 6 -0.00 -0.07 0.14 0.02 -0.01 0.05 -0.07 -0.04 0.18
6 6 -0.03 -0.13 0.26 0.05 0.06 -0.11 -0.05 0.03 -0.01
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When I have used Gaussian 09 in the past, I have always been able to get these coordinates at a higher resolution and the log file would output something like this:
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and normal coordinates:
1 2 3 4 5
A A A A A
Frequencies --- 38.5106 63.2772 89.1375 114.4919 155.1060
Reduced masses --- 10.3772 6.2928 9.7070 12.4257 9.6931
Force constants --- 0.0091 0.0148 0.0454 0.0960 0.1374
IR Intensities --- 3.1508 3.4385 4.7797 1.2586 3.3492
Coord Atom Element:
1 1 6 -0.02456 0.04372 -0.03085 0.00844 0.06963
2 1 6 -0.13134 0.05417 0.07694 -0.12803 0.14952
3 1 6 0.19441 -0.06335 -0.12586 -0.11817 -0.28494
1 2 6 0.01112 0.01351 -0.02838 -0.04338 0.04664
2 2 6 -0.07982 -0.01642 0.04634 -0.11527 0.09761
3 2 6 0.05490 0.10752 -0.06212 -0.08929 -0.16498
1 3 6 0.03847 -0.01457 -0.05007 -0.07721 0.05892
2 3 6 -0.02996 -0.10397 -0.02898 -0.15817 0.12031
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Where I have used the exact same job options between Gaussian09 and Gaussian16. I have tried to use the overlay 7 option, iop(7/8=10) since this is the option gaussian lists on their website to print higher precision normal modes. However, including this option actually causes the job to not print any vibrational data whatsoever. Any help would be greatly appreciated.
I found my answer so I will just post it here just in case someone with the same question finds this. To print the normal mode coordinates with a higher precision simply use freq=hpmodes
Hello Chris, since the freq calculations might do Raman calculations as well, and these may be time-consuming, you can save some time by using freq=(noraman,hpmodes). I once struggled with this as well because Gaussian's manual suggests to use iop(7/8=10), but this did not work for me. Regards,
