The list of currently supported keywords folows. One of the first group of keywords must be used first in order to define type of calculation. IFC - specifies format for cart. For 'CRYS' NAT should be equal to no. of atoms in unit cell. IZU.GT.1 turns on autogeneration of U for whole unit cell from the provided values for the first asymmetric unit.
Binary files are machine specific.
The program will then write out the complete set of orthonormal coordinates spanning the null space, starting with the ones provided. The program will construct an orthonormal basis of the vibrational space which is orthogonal to the redundancies, starting with the provided vectors. TRRM - remove translational and rotational contributions from cartesian coordinate vibrational eigenvectors. This usually happens if the coordinates form a basis for the irreducible representations of the molecular point group. The two integer fields specify the row and column number, the real field - the value of the array element.