diff --git a/xtb/optimizer.f90 b/xtb/optimizer.f90 index 5277ac4e5..9abfe4eac 100644 --- a/xtb/optimizer.f90 +++ b/xtb/optimizer.f90 @@ -275,6 +275,8 @@ subroutine ancopt(iunit,ilog,mol,wfn,calc, & ! do not reset the hessian maxmicro = maxopt ex = .true. + else + ex = .false. endif call anc%allocate(mol%n,nvar,hlow,hmax)