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struct moinfo {
int nmo; /* no. of MOs */
int nso; /* no. of symmetry adapted MOs */
int nirreps; /* no. of irreducible representations */
int nfzdocc; /* no. of frozen occupied MOs */
int nfzvirt; /* no. of frozen virtual MOs */
int nactmo; /* no. of active MOs */
int nactdocc; /* no. of active occupied MOs */
int nactvirt; /* no. of active virtual MOs */
int ndocc; /* no. of all occupied MOs */
int nvirt; /* no. of all virtual MOs */
int *fzdoccpi; /* frozen occupied MOs per irrep */
int *fzvirtpi; /* frozen virtual MOs per irrep */
int *actdoccpi; /* active occupied MOs per irrep */
int *actdoccsym; /* active occupied MOs symmetry */
int *actvirtpi; /* active virtual MOs per irrep */
int *actvirtsym; /* active virtual MOs symmetry */
int *doccpi; /* all occupied MOs per irrep */
int *virtpi; /* all virtual MOs per irrep */
int *mopi; /* all MOs per irrep */
int *ioff; /* ioff array */
double Enuc; /* Nuclear repulsion energy */
double Escf; /* SCF energy */
double *scfevals; /* SCF eigenvalues */
char **irreplabels; /* irrep labels */
int *docc_off; /* occupied orbital offsets within each irrep */
int *virt_off; /* virtual orbital offsets within each irrep */
int *qt_docc; /* CC->QT active occupied reordering array */
int *qt_virt; /* CC->QT active virtual reordering array */
};
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