Subject: G98 error

From: Gustavo Velardez <[email-masked]>
Date: Wed, 07 Nov 2001 09:52:51 -0300

Hello:

When I run a calculation job by using
Gauss98  #p MP2 SCF(Tight) Gen 6D test Punch=(Coord,NaturalOrbital)
                  #p Density  NOSYMM GFINPUT ,
for phenylacetic acid (18 atoms) I met a problem.  For systems like 
formic acid (5 atoms) everything is OK.

The error message after the 18 cycle is:

----------------------------------------------------------------------------------------------------------------------
Cycle  18  Pass 1  IDiag 1:
  RMSU=  3.91D-09    CP:  2.86D-03  9.11D-01  1.05D+00  1.41D+00  1.57D+00
                     CP:  1.72D+00  1.44D+00  1.31D+00  2.06D+00  1.15D+00
                     CP:  1.34D+00  1.50D+00
  E=-0.946614847884659D+03 Delta-E=        0.000000000999
  DIIS: error= 3.79D-09 at cycle  13.
  Coeff: 0.624D-06-0.230D-04 0.361D-04 0.275D-03-0.562D-03-0.158D-02
  Coeff: 0.463D-02 0.358D-02-0.328D-01 0.294D-01 0.123D+00-0.282D-01
  Coeff:-0.110D+01
  RMSDP=7.04D-09 MaxDP=4.45D-07

  SCF Done:  E(RHF) =  -457.530737123     A.U. after   18 cycles
              Convg  =    0.7043D-08             -V/T =  2.0002
              S**2   =   0.0000
  KE= 4.574219511598D+02 PE=-2.049972190518D+03 EE= 6.459353914735D+02
  Leave Link  502 at Tue Nov  6 22:58:29 2001, MaxMem=   65536000 cpu: 
  12857.8
  (Enter /user/lokal/ga98/l801.exe)
  Range of M.O.s used for correlation:    11   400
  NBasis=   400 NAE=    36 NBE=    36 NFC=    10 NFV=     0
  NROrb=    390 NOA=    26 NOB=    26 NVA=   364 NVB=   364

  **** Warning!!: The largest alpha MO coefficient is  0.15708377D+03

  Leave Link  801 at Tue Nov  6 22:58:30 2001, MaxMem=   65536000 cpu: 
      0.0
  (Enter /user/lokal/ga98/l906.exe)
  Frozen-core derivative calculation, NFC=  10 NFV=   0.
  FulOut=F Deriv=T AODrv=F
    MMem=           1  MDisk=          26 MDiskD=          26  W3Min= 
   5760000  MinDsk=     7184600 NBas6D=         400
  NBas2D=       80668    NTT=       80200 LenExt=    63070460
     MDV=    65070460 MDiskM=        2189 NBas2p=       72052
  Disk-based method using ON**2 memory for 26 occupieds at a time.
  Estimated scratch disk usage=          -1 words.
  IMap=  1  2  3  4  5  6  7  8  9 10 11 12 13 14 15 16 17 18 19 20
  IMap= 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36
  Inconsistency from DE2Siz in DoE2D.
  Error termination via Lnk1e in /user/lokal/ga98/l906.exe.
  Job cpu time:  0 days  3 hours 34 minutes 30.4 seconds.
  File lengths (MBytes):  RWF=   78 Int=    0 D2E=    0 Chk=    3 Scr=    1
-------------------------------------------------------------------------------------------------------------------------------------------------------------
  Is it a problem of disk space?  The rwf files are defined as
  %rwf=f1,4000MB,f2,4000MB,f3,2000MB

Your kind assistance will be highly appreciated.

Thanks

-- 
Gustavo Velardez. PhD in Chemistry
[email-masked]
INFIQC. Departamento de Fisicoquimica.
Universidad Nacional de Cordoba. ARGENTINA