I sincerely thank for your answer.I have found out the crux of my problem just after I posted the note this morning:When I created my molecule ,I forgot to fuse one of superpositioning atom!When the calculation began,it always reminded me of my probable problem,but I couldn't really understood what it meant.Maybe the next time I should also posted the warning VNL gave me on the forum.
Thank you very much,Nordland.