n is an integer. All such sections give general information about fragment type #n, and more specifically about the adf calculation that produced the corresponding fragment file.
jobid
Job identification of the fragment run
title
Title of that calculation
nsym
Number of symmetry representations (subspecies) used
norb
For each representation the size of the Fock matrix (variational degrees of freedom)
bb
Labels of the subspecies
igr
(Partial) code for the point group symmetry
ngr
(Partial) code for the point group symmetry
grouplabel
Schönfliess symbol of the point group symmetry (of the fragment calculation)
nfcn
An array over the representation: for each subspecies the number of primitive STO basis functions that participate in that subspecies
jsyml
An array (1:nsym). Value 1 means that the corresponding subspecies belongs to a 1D irrep. A value larger than 1 means a correspondingly higher dimensionality of the irrep and indicates that that subspecies is the first in that irrep. A value 0, finally, means that it is not the first subspecies in its irrep.
nfrag
Number of fragments used in that fragment calculation
natom
Number of atoms in the fragment
naos
Number of primitive atomic basis functions
nrat 1
Maps the atoms of this fragment (the '1' signals the first fragment of this type) onto the list of all atoms
rotfrg
Rotation matrix to map the fragment coordinates as they are on the fragment file onto their actual orientation in the molecule
nsot
Total number of MO degrees of freedom, summation over all subspecies
nmis
The number of symmetry representations that could not be spanned by the basis set
mis
Indices of the missing symmetry representations
