From owner-chemistry@ccl.net Mon Feb 28 18:25:01 2011
From: "Zijun Yu zjyu]|[lamar.colostate.edu" <owner-chemistry++server.ccl.net>
To: CCL
Subject: CCL: opt error
Message-Id: <-44030-110228182236-32342-jsbe+4iVfhSRyLv9GQKmvw++server.ccl.net>
X-Original-From: "Zijun  Yu" <zjyu- -lamar.colostate.edu>
Date: Mon, 28 Feb 2011 18:22:34 -0500


Sent to CCL by: "Zijun  Yu" [zjyu!A!lamar.colostate.edu]
Hi, everyone
I try to do a scan calculation. But after getting 18 optimized points, then the calculation died in optimizing the 19 point as below:
 
Minotr:  Closed shell wavefunction.
          Computing MP2/KS-MP2 derivatives.
          Using Z-Vector for PSCF gradient.
          Skipping F1 and S1 gradient terms here.
          IDoAtm=11111111111111111111111111111
          IDoAtC=11111111
          Frozen-core window.
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-10 RMS, and 1.0D-09 maximum.
          NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=     524287874 using IRadAn=       0.
          Keep R1 ints in memory in canonical form, NReq=6337048.
 Symmetry not used in FoFDir.
 MinBra= 0 MaxBra= 2 Meth= 1.
 IRaf=       0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0.
          Solving linear equations separately, MaxMat=       0.
          There are     1 degrees of freedom in the 1st order CPHF.  IDoFFX=0.
 LinEq1:  Iter=  0 NonCon=     1 RMS=1.31D-02 Max=2.26D-01
 AX will form     1 AO Fock derivatives at one time.
 LinEq1:  Iter=  1 NonCon=     1 RMS=4.73D-03 Max=4.03D-02
 LinEq1:  Iter=  2 NonCon=     1 RMS=2.79D-03 Max=5.96D-02
 LinEq1:  Iter=  3 NonCon=     1 RMS=1.01D-03 Max=9.82D-03
 LinEq1:  Iter=  4 NonCon=     1 RMS=6.91D-04 Max=9.00D-03
 LinEq1:  Iter=  5 NonCon=     1 RMS=2.70D-04 Max=2.13D-03
 LinEq1:  Iter=  6 NonCon=     1 RMS=6.37D-05 Max=7.07D-04
 LinEq1:  Iter=  7 NonCon=     1 RMS=2.45D-05 Max=3.48D-04
 LinEq1:  Iter=  8 NonCon=     1 RMS=1.16D-05 Max=1.75D-04
 LinEq1:  Iter=  9 NonCon=     1 RMS=6.23D-06 Max=9.98D-05
 LinEq1:  Iter= 10 NonCon=     1 RMS=3.54D-06 Max=5.30D-05
 LinEq1:  Iter= 11 NonCon=     1 RMS=1.25D-06 Max=1.67D-05
 LinEq1:  Iter= 12 NonCon=     1 RMS=2.68D-07 Max=2.74D-06
 LinEq1:  Iter= 13 NonCon=     1 RMS=6.31D-08 Max=7.78D-07
 LinEq1:  Iter= 14 NonCon=     1 RMS=1.46D-08 Max=1.48D-07
 LinEq1:  Iter= 15 NonCon=     1 RMS=3.15D-09 Max=4.14D-08
 LinEq1:  Iter= 16 NonCon=     1 RMS=7.45D-10 Max=9.18D-09
 LinEq1:  Iter= 17 NonCon=     1 RMS=2.03D-10 Max=1.98D-09
 LinEq1:  Iter= 18 NonCon=     0 RMS=4.48D-11 Max=6.08D-10
 Linear equations converged to 1.000D-10 1.000D-09 after    18 iterations.
 End of Minotr Frequency-dependent properties file   721 does not exist.
 End of Minotr Frequency-dependent properties file   722 does not exist.
 Leave Link 1002 at Mon Feb 28 16:25:05 2011, MaxMem=  524288000 cpu:       4.0
Job ran on Machine= 

Can anyone please tell me what is the problem?