Subject: CCL: G98 error link

From: Connie Chang <cc236[at]cornell.edu>
Date: Fri, 09 Jan 2004 18:38:36 -0500

Hi --

I'm doing a geometric optimization using G98, DFT with B3LYP theory, 
6-31G basis set and I get this error:

Has someone seen this before and knows what the error means and why it 
failed?

Thanks,
Connie

 Sum of Mulliken charges= 432.00000
 Electronic spatial extent (au):  <R**2>=     0.0000
 Charge=   432.0000 electrons
 Dipole moment (Debye):
    X=     0.0000    Y=     0.0000    Z=     0.0000  Tot=     0.0000
 Quadrupole moment (Debye-Ang):
   XX= 28481.7742   YY=  6575.5817   ZZ=  4648.2067
   XY=     0.0000   XZ=     0.0000   YZ=     0.0000
 Octapole moment (Debye-Ang**2):
  XXX=     0.0414  YYY=     0.0053  ZZZ=     0.0024  XYY=    -0.0002
  XXY=    -0.0055  XXZ=    -0.0224  XZZ=    -0.0126  YZZ=     0.0052
  YYZ=    -0.0112  XYZ=    -0.0004
 Hexadecapole moment (Debye-Ang**3):
 XXXX=615291.5456 YYYY= 36319.1035 ZZZZ= 18244.8239 XXXY=     0.0506
 XXXZ=     0.0087 YYYX=    -0.0074 YYYZ=     0.0057 ZZZX=     0.0020
 ZZZY=    -0.0042 XXYY= 84021.9631 XXZZ= 60172.7555 YYZZ=  9451.6169
 XXYZ=     0.0036 YYXZ=     0.0167 ZZXY=    -0.0096
 N-N= 3.063264211803D+04 E-N= 0.000000000000D+00  KE= 0.000000000000D+00
 GetPT:  LenPT=       0 but LenDen=  210276.
 Error termination via Lnk1e in /usr/local/g98/linda-exe/l701.exel.
 Job cpu time:  0 days  0 hours  0 minutes  0.0 seconds.
 File lengths (MBytes):  RWF=  199 Int=    0 D2E=    0 Chk=   36 Scr=    1