From owner-chemistry@ccl.net Tue Sep 5 13:31:00 2006 From: "Hugo V zquez-Lima monstrilio[a]gmail.com" To: CCL Subject: CCL:G: Troubles whit NBO in Gaussian03 Message-Id: <-32484-060905102016-9685-71ka0UC3iFOIbTJDpLj1Zw[*]server.ccl.net> X-Original-From: "Hugo V zquez-Lima" Date: Tue, 5 Sep 2006 10:20:15 -0400 Sent to CCL by: "Hugo V zquez-Lima" [monstrilio]|[gmail.com] Hello, I have had trouble with some NBO calculations in Gaussian03. I am trying to do a single point job with NBO analysis in which N, O, C, H and Mo atoms appear. I can not get rid of the error "Subroutine NAOANL could not find a S-type core orbital on atom Mo 4". Does anyone have suggestions? INPUT FILE %chk= %mem= %nproc=1 ubhandhlyp/gen 5d pop=(nbo,savenbo) C -0.00000000 -0.00000000 -0.00000000 .