QM/MM Geometry Optimization Error in ORCA Interface

Hi everyone,

I’ve encountered an issue while running a QM/MM geometry optimization using the ORCA interface. During the first optimization step, the SCF converges and ORCA terminates normally, but then DL-Find reports an error: “Energy evaluation failed.” I’m unsure what’s causing this. I’m attaching my input and output files for reference. Any insights would be greatly appreciated.