LST in G94



 Dear Netters!
 I have a problem using the LST-keyword in G94.
 What I did is the following:
 I optimized a proper structure for reactand and product. For further use
 in a LST-calculation I made sure that corresponding atoms appear in the
 same order. I used these structures as an input for the LST-calculation.
 What I got was:
 1. Gaussian was, all of a sudden, not able to determin orbital symmetries
 and electronic state of reactand and product. It says something like
 "partially filled degenerate orbitals" (In the previous geometry
 optimisation
 it had no difficulties)
 2. Gaussian didn't assign all atoms of the reactand to the
 right corrosponding atoms of the product, it exchanged two atoms - which
 results in an absolutely silly guess of the transition structure.
 3. Finally, after the program attempts to scan the LST path, it aborts
 with an fortran error message: floating invalid.
 So my questions are:
 Are there any reasons for the difficulties handling orbital symmetry and
 electronic state?
 Why doesn't Gaussian map the atoms of reactands and products onto another
 in the order given in the z-matrix? Ok, I checked it - the atoms are
 really in the order I want them to have.
 Why does the program abort when I want it to scan the LST-path?
 Any hints would be appreciated.
 Many thanks, Thorsten Koch
 /-----------------------------------------------------------------\
 |                        Thorsten Koch                            |
 | Institut fuer physikalische Chemie II der Universitaet zu Koeln |
 |                    acp37 at.at rrz.uni-koeln.de                       |
 |                   Tel. +49 [0]221 470 4816                      |
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