From owner-chemistry@ccl.net Tue May 26 14:35:01 2009 From: "Ashwini Bundhun ashwinibilly : gmail.com" To: CCL Subject: CCL: need help in gaussian ts search Message-Id: <-39380-090526115311-9044-Gi3azJQW7OgxmNjVxt1d9Q##server.ccl.net> X-Original-From: "Ashwini Bundhun" Date: Tue, 26 May 2009 11:53:08 -0400 Sent to CCL by: "Ashwini Bundhun" [ashwinibilly!A!gmail.com] Dear tran van tan tvtan The input file should include both the starting reactant and the products structures. This would be a better way to find the TS structure: %chk=TS.chk #p opt=qst2 freq b3lyp/6-311+g(d,p) geom=connectivity Reactants 0 2 C C 1 B1 H 2 B2 1 A1 C 1 B3 2 A2 3 D1 N 4 B4 1 A3 2 D2 H 4 B5 1 A4 2 D3 B1 1.19117810 B2 1.05686011 B3 1.42940095 B4 1.24698289 B5 1.08948293 A1 179.42682237 A2 178.40506719 A3 123.91641107 A4 49.00000000 D1 180.00000000 D2 180.00000000 D3 0.00000000 1 2 3.0 4 1.5 6 1.0 2 3 1.0 3 4 5 2.0 6 1.0 5 6 Products 0 2 C C 1 B1 H 2 B2 1 A1 C 1 B3 2 A2 3 D1 N 4 B4 1 A3 2 D2 H 4 B5 1 A4 2 D3 B1 1.19117810 B2 1.05686011 B3 1.42940095 B4 1.24698289 B5 1.08948293 A1 179.42682237 A2 178.40506719 A3 123.91641107 A4 49.00000000 D1 180.00000000 D2 180.00000000 D3 0.00000000 1 2 3.0 4 1.5 6 1.0 2 3 1.0 3 4 5 2.0 6 1.0 5 6 I hope this helps. Regards Ashwini Bundhun ashwinibilly++gmail.com