Geometric optimization criteria
 Defined in:
 EF
 Default value:
 1.0
 Basic test:
 The calculated GNORM is less than that defined by
GNORM .
TOLERX "Test on X Satisfied"
Defined in:
FLEPO
 Default value:
 0.0001 Ångstroms
 Basic test:
 The projected change in geometry is less than TOLERX Ångstroms.
 Exception:
 If
GNORM is specified, the TOLERX test is not used.
 Defined in:
 FLEPO
 Default value:
 0.001
 Basic test:
 The projected change in geometry is less than DELHOF kcals/mol.
 Exception:
 If
GNORM is specified, the DELHOF test is not used.
 Defined in:
 FLEPO
 Default value:
 1.0
 Basic test:
 The gradient norm in kcals/mol/Ångstrom is less than
TOLERG multiplied by the square root of the number of coordinates to be
optimized.
 Exceptions:

 If
GNORM is specified, TOLERG=n.nnn divided by the square
root of the number of coordinates to be optimized, and the secondary tests are
not done. If LET is not specified, n.nnn is reset to 0.01, if it was
smaller than 0.01.
 If PRECISE is specified, TOLERG=0.2
 If a SADDLE calculation, TOLERG is made a function of the last
gradient norm.
 Defined in:
 FLEPO
 Default value:
 0.002 kcal/mol
 Basic test:
 The calculated heats of formation on two successive cycles
differ by less than TOLERF.
 Exception:
 If
GNORM is specified, the TOLERF test is not used.
 Secondary tests:
 For the TOLERG, TOLERF, and TOLERX tests, a second
test in which no individual component of the gradient should be larger than
TOLERG must be satisfied.
 Other tests:
 If, after the TOLERG, TOLERF, or TOLERX test has been
satisfied three consecutive times the heat of formation has dropped by less
than 0.3kcal/mol, then the optimization is stopped.
 Defined in:
 POWSQ
 Default value:
 0.4
 Basic test:
 The absolute value of the largest component of the gradient
is less than TOL2
 Exceptions:

 If PRECISE is specified, TOL2=0.01
 If
GNORM is specified, TOL2=n.nn
 If LET is not specified, TOL2 is reset to 0.01, if n.nn
was smaller than 0.01.
 Defined in:
 NLLSQ
 Default value:
 0.000 000 000 001
 Basic test:
 The square of the ratio of the projected change in the geometry to the actual geometry is less than TOLS1.
 Name:
 <none>
 Defined in:
 NLLSQ
 Default value:
 0.2
 Basic test:
 Every component of the gradient is less than 0.2.