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Khimich
khimich@kinet.chem.msu.ru

Thanks, this helped. But troubles still remain.
I try to freeze all the torsion angles in the molecule and one error go after another. If I don't use the DLC all torsion is frozen by IFREEZ, but without DLC the cycles are broken, etc. unpleasant. When the DLC = 1 IFREEZ immediately stops working. I must use IFZMAT, but he only works when AUTO=1 and works in a strange way.
In calculating the gradient of the frozen coordinates are at the top of the list, which consists of 30 coordinates for benzene (NZVAR ignored?) (if torsion not freeze, then this list no torsion)!
If the molecule is initially planar occurs
error: "ERROR: UNABLE TO PROJECT DLC."
If it is not planar like this:
"THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00003940
THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000


CONSTRAINT TRANSFORMATION IS NOT COMPLETE.
ONE MORE ITERATION IS GOING TO BE PERFORMED. "

And regardless of whether the defined IRZMAT.

Unfortunately I don't know how to attach a file :(.

[ This message was edited on Mon Apr 26 '10 at 11:00am by the author ]