RELAX Output Data Groups

$coord

either updated cartesian coordinates if a successful coordinate update has been performed, or cartesian coordinates for input internal coordinates if only a conversion from internal to cartesian coordinates has been performed.

$basis

updated basis set exponents, basis sets contraction coefficients or scaling factors, if $optimize basis on has been specified.

$global

updated global scaling factor for all basis set exponents, if $optimize global on has been specified.

$forceapprox

an approximate force constant matrix to be used in quasi-Newton type geometry optimizations; this matrix will be improved in subsequent optimization cycles if one of the variable-metric methods ($forceupdate) has been chosen. See 3.3.13 and 12.2.13.

$forcestatic

a static (i.e. never updated) approximate force constant matrix to be used in DIIS-type geometry optimizations. It will be initialized by RELAX specifying: $forceupdate pulay ...modus=<dq|dq> static.

The next data groups are output by RELAX (depending on the optimization subject) in order to control the convergence of optimization procedures driven by the shell script JOBEX.

$maximum norm of cartesian gradient = real

$maximum norm of internal gradient = real

$maximum norm of basis set gradient = real

real is the absolute value of the maximum component of the corresponding gradient.