Excited State optimization with wfoverlap not working

[QuantumChemist123]

Hi,
I am facing problems while using wfoverlap in excited state optimizations. My input script looks like the following:

geom:
type: redund
fn: conformation5.xyz

calc:
type: orca
keywords: CAM-B3LYP D4 def2-tzvp CPCM(DMSO)
blocks: "%TDDFT nroots 68 iroot 58 end"
track: true
ovlp_type: wf
charge: 1
mult: 1
pal: 8
mem: 16000

opt:
type: rfo
thresh: gau
trust_radius: 0.3
trust_max: 0.3

The program does not print an error but it just stops calculating anything in the first cycle of the wfoverlap.
This is the output after hours or days of calculation time:

Spent 0.0 s preparing the first cycle.
cycle Δ(energy) max(|force|) rms(force) max(|step|) rms(step) s/cycle
0 nan 0.060014 0.005036 0.136156 0.015135 2976.19

In the calculator.log file, this is the last line printed before the program stops doing anything.

23-05-16 17:03:19 - calculator_000, cycle 002: Creating S_AO by myself to avoid its creation in WFOverlap.

Another weird thing i am observing is that the optimization of roots with small indices (for an example 1 to 9) works perfectly fine but for roots with higher indices the wfoverlap simply does not work (tden still works).

[eljost]

Maybe the WFOverlap-calculation is still running? Did you check the system CPU utilization using top/htop to see if wfoverlap is still running?

[QuantumChemist123]

Typically for this system the different iterations take roughly an hour. If i let it run for several days it still wont complete a single iteration with the wfoverlap.

[eljost]

Could you please share your exact input/structure, so I can take a look at it? You can also send it to me via email if you don't want to disclose the structure publicy.

[QuantumChemist123]

Here is the yaml file, the xyzfile and the out and err file of the "failed" calculation. In the err file it says canceled due to time limit: i let it run with a time limit of 3 days and the cluster killed it after that time.
Let me know if you need anything else.
I cant upload all the temporary files and files from the qm_calcs folder since this exceeds the upload limit here.

pysis_root58_wf.zip