Output Message

Warning: the assigned bond types may be wrong, please : (1) double check the structure (the connectivity) and/or (2) adjust atom valence penalty parameters in APS.DAT, and/or (3) increase PSCUTOFF in define.h and recompile bondtype.c Be cautious, use a large value of PSCUTOFF (>100) will significantly increase the computation time Total number of electrons: 47; net charge: 0 INFO: Number of electrons is odd: 47 Please check the total charge (-nc flag) and spin multiplicity (-m flag) Running: /usr/local/amber/bin/mopac.sh Error: unable to find mopac charges in mopac.out Examine that file for evidence of errors