CCL:G: PES for 4,4'-bipyridine



 Sent to CCL by: "Xu  Wang" [xwang6[#]uky.edu]
 Hey,
 Before I had the question about the PES (potential energy surface) scan for the
 2,2'-bipyridine with respect to the dihedral angle of both pyridine rings.  Some
 of you helped me out about that at the time.  I really appreciate it!  These
 days, I am doing a similar calculation for 4,4-bipyridine.  I have gotten the
 PES curve using the B3LYP method.  When I was trying to perform the scan with
 the MP2 method and practically the same input file, I got an error message as
 follows:
 PROGRAM ABORTED :  IEEE inexact result
 PROCEDURE TRACEBACK:
 (0) 0x4000000000156a50  FTN_GETARITRAP + 0x570
 [/opt/cluster/apps/g03-C.02.M1/g03/l801.exe]
 (1) 0x40000000001577d0  U_CATCH_ARITHMETIC_TRAP + 0x3b0
 [/opt/cluster/apps/g03-C.02.M1/g03/l801.exe]
 (2) 0xe000000190002660  _user_sendsig + 0x2660 [***_Kernel_Gateway_***]
 (3) 0x40000000005a8262  ipopvc_ + 0xe2
 [/opt/cluster/apps/g03-C.02.M1/g03/l801.exe]
 (4) 0x4000000000597ab0  caldsu_ + 0x46d0
 [/opt/cluster/apps/g03-C.02.M1/g03/l801.exe]
 (5) 0x40000000008432d0  harfok_ + 0xb90
 [/opt/cluster/apps/g03-C.02.M1/g03/l801.exe]
 (6) 0x40000000007f8bd0  atharmo_ + 0xd00
 [/opt/cluster/apps/g03-C.02.M1/g03/l801.exe]
 (7) 0x40000000007f2180  findco_ + 0x3c0
 [/opt/cluster/apps/g03-C.02.M1/g03/l801.exe]
 (8) 0x4000000000153fe0  window_ + 0x3dd0
 [/opt/cluster/apps/g03-C.02.M1/g03/l801.exe]
 (9) 0x40000000000f77c0  _start + 0x1c0
 [/opt/cluster/apps/g03-C.02.M1/g03/l801.exe]
 (10) 0xc00000000004e070  main_opd_entry + 0x50 [/usr/lib/hpux64/dld.so]
 I dont have any idea about this.  Any suggestions or comments are appreciated!
 FYI, OPT=ModRedundant and Nosymm were used. The basis set was 6-311+G(d,p).
 Thanks,
 Xu
 ---
 Wang Xu
 Department of Chemistry, University of Kentucky
 (O)859-257-6150