From owner-chemistry@ccl.net Sun Nov 27 01:58:01 2005 From: "Ricky Shen hxhgxy2]-[163.com" To: CCL Subject: CCL:G: NBO error Message-Id: <-30076-051126215623-4558-LTWGvo9v0EpuGEdDzMOg9g(_)server.ccl.net> X-Original-From: "Ricky Shen" Sent to CCL by: "Ricky Shen" [hxhgxy2_+_163.com] Hi I'm a new subscriber of CCL. Im so sorry if the problem are repeated to previous. I searched the CCL but cant find the answer. A NBO calculation gives the error message: "NBO cannot handle linearly dependant basis sets" and does not give the result of NBO calcultions Gaussian version: G98 a11 Input file: p b3lyp 6-311++g** nmr iop(10/46=1) pop=nboread No title specified 0 1 16 0.000000 0.000000 -3.515383 7 0.000000 1.258723 -2.490845 ......... nbo nlmo bndidx ncs end How to resolve this problem? Thank You very much Richy Shen E-mail:hxhgxy2-.-163.com