Alessandro, the setback is temporary. What I really appreciate is that you gave CRYSTAL more life via user support than it ever had. I am very grateful for it

HI all, admittedly I am running these large frequency jobs and they run out of queue and I can't restart them, there is always some problem, this one is io error, hard to troubleshoot

FREQINFO.DAT output.out TENS_RAMAN.DAT INPUT.d12

Another one. I emailed separately CRYSTAL support some time ago about these, Alessandro is aware of these
INPUT.d12
EOSerror.out

My current activity on this forum is due to the need to calculate Raman spectra. This one is not a problem but more of an observation. For the longest time I thought that CRYSTAL had a basis set problem where basis sets were seemingly randomly optimized and there were many falvors of them and they wer nore standartized in terms of contractions (e.g. 6-31G*). I was very happy to find out that standard basis sets by Peintinger were created, e.g. pob-TZVP which I can simply specify with BASISSET. So in all of my recent work on Raman spectra I used them for simplicity and uniformity.
Fast forward, my calculated Raman peaks just do not have the right position. I understand there will be an intrinsic error in the calculated peak positions, but the peaks ere 150-200 cm-1 too low for a sulfate ion. So I looked back at CRYSTAL references that did Raman including Roberto's and noticed at that time they still used these old school basis sets. I was curious and for B3LYP-D3 (I have molecular crystals or ionic crystals) with pob-TZVP I recalculated everything with these large 8611 basis sets. Much to my dismay, these old school basis sets yielded calculated Raman peaks in the vicinity of the experimental, e.g. 150-200 cm-1 higher than pob-TZVP with everything else in the input the same.
This is not a cimplaint, I understand that frequency outcome will depend on the calculation setup, e.g. functional and basis set, but why would pob-TZVP be so spectacularly bad at these Raman vibrations?
See attached, blue is 86111 old school basis set and orange is pob-TZVP basis set - I have much more data with pob-TZVP (unfortunately).
Experimental SO4 vibration is around 920 cm-1 in this particular mineral