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rwestclaude
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Log internal rotor frequencies with index and units
The previous debug line logged a bare float, which is hard to read when multiple rotors exist and gives no indication of units. Now each line includes the rotor index and cm^-1 units. Co-Authored-By: Claude Sonnet 4.6 <noreply@anthropic.com>
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arkane/statmech.py

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@@ -1210,7 +1210,7 @@ def project_rotors(conformer, hessian, rotors, linear, is_ts, get_projected_out_
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logging.debug('Frequencies from internal rotors:')
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for i in range(n_rotors):
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logging.debug(int_rotor_freqs[i])
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logging.debug(' rotor %d: %.6f cm^-1', i, int_rotor_freqs[i])
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if get_projected_out_freqs:
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return int_rotor_freqs

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