CCL: need help in gaussian ts search



 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