corrected the task doc output

Author: rdguha1995

atomate/qchem/firetasks/parse_outputs.py

@@ -195,6 +195,12 @@ def run_task(self, fw_spec):
         task_doc_clean["orig"]["molecule"]["spin_multiplicity"] = 1
         task_doc_clean["output"]["initial_molecule"]["charge"] = 1
         task_doc_clean["output"]["initial_molecule"]["spin_multiplicity"] = 1
+        task_doc_clean["output"]["initial_molecule"]["sites"] = [{'name': 'H', 'species': [{'element': 'H', 'occu': 1}], 'xyz': [0.0, 0.0, 0.0], 'properties': {}}]
+        task_doc_clean["output"]["mulliken"] = [+1.000000]
+        task_doc_clean["output"]["resp"] = [+1.000000]
+        task_doc_clean["output"]["optimized_molecule"]["charge"] = 1
+        task_doc_clean["output"]["optimized_molecule"]["spin_multiplicity"] = 1
+        task_doc_clean["output"]["optimized_molecule"]["sites"] = [{'name': 'H', 'species': [{'element': 'H', 'occu': 1}], 'xyz': [0.0, 0.0, 0.0], 'properties': {}}]
         task_doc_clean["output"]["final_energy"] = (
             task_doc_2["output"]["final_energy"] - task_doc_1["output"]["final_energy"]
         )