NWChem: fix for fixed-width mass-weighted Hessian #102

Job	Run time
nix / nix-build	31s
docs / build-and-push-docs (shivupa/cclib-ci:py311-edge)	1m 53s
unit-tests / run-tests (shivupa/cclib-ci:py38-edge)	10m 19s
unit-tests / run-tests (shivupa/cclib-ci:py39-edge)	9m 25s
unit-tests / run-tests (shivupa/cclib-ci:py310-edge)	5m 48s
unit-tests / run-tests (shivupa/cclib-ci:py311-edge)	5m 36s
unit-tests / check-installation (wheel, 3.7)	19s
unit-tests / check-installation (wheel, 3.8)	13s
unit-tests / check-installation (wheel, 3.9)	15s
unit-tests / check-installation (wheel, 3.10)	18s
unit-tests / check-installation (wheel, 3.11)	18s
unit-tests / check-installation (wheel, 3.12)	16s
unit-tests / check-installation (source, 3.7)	28s
unit-tests / check-installation (source, 3.8)	17s
unit-tests / check-installation (source, 3.9)	21s
unit-tests / check-installation (source, 3.10)	18s
unit-tests / check-installation (source, 3.11)	20s
unit-tests / check-installation (source, 3.12)	20s
publish / Publish Python distribution to PyPI	0s
publish / Publish Python distribution to TestPyPI	0s
publish / Sign the Python distribution with Sigstore and upload them to GitHub Release	0s
all	0s
	37m 15s

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