Q-Chem 6.1.1 breaks the `QCOutput` parser in many ways

[Andrew-S-Rosen]

Python version

Python 3.11.x

Pymatgen version

2023.12.18

Operating system version

No response

Current behavior

The QCOutput file parser does not parse a lot of the data in Q-Chem 6.1.1 output files because various lines have been changed. For instance, the "final_energy" property is not being parsed properly because the "Total energy in the final basis set line" is not present. There are other items missing. An immediately obvious one is the "single_point_job" entry is blank for a single point job. I am sure there are others.

Expected Behavior

The final energy and other properties should be parsed.

Minimal example

from pymatgen.io.qchem.outputs import QCOutput

data = QCOutput("wB97X-v.out.txt").data
print(data["final_energy"])
print(data["single_point_job"])

Relevant files to reproduce this bug

wB97X-V.out.txt