Ceilidh ... calculation failed for rdmini

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calculation failed for rdmini

Dear Sir,
as you suggested in attached input file for rdmini for bcp in last October, I have tried to make calculation. But it terminates abnormally. My input is as follows:
!*** PC GAMESS INPUT generated by Facio 11.4.1 ***
$CONTRL ICHARG=0 MULT=1 SCFTYP=RHF RUNTYP=ENERGY LOCAL=NONE
COORD=UNIQUE NZVAR=0 MAXIT=300 NPRINT=7 NOSYM=0
PLTORB=.TRUE. EXETYP=RUN IREST=0 DFTTYP=B3LYP5
$END
$SYSTEM TIMLIM=600 MEMORY=90000000 $END
$SCF dirscf = 1 soscf = 1 $END
$BASIS GBASIS=N31 NGAUSS=6
NDFUNC=1 NFFUNC=0 NPFUNC=1 DIFFSP=.FALSE. DIFFS=.FALSE.
$END
$GUESS GUESS=rdmini $END
$ELDENS IEDEN=1 ICORBS(1)=225, 226 $END
$ELPOT IEPOT=0 $END
$CUBE CUBE=.TRUE. MESH=MEDIUM $END
$soscf crit = 1000000 $end
$DATA
*** \GAMESS\pcgamess_windows_p5\Facio\PDB1\Ca13(111) surface.pdb ***
C1 0
Ca 20.0 0.000 0.000 0.000
Ca 20.0 3.950 0.000 0.000
Ca 20.0 -3.950 0.000 0.000
Ca 20.0 7.900 0.000 0.000
Ca 20.0 -7.900 0.000 0.000
Ca 20.0 1.980 3.940 0.000
Ca 20.0 -1.970 3.950 0.000
Ca 20.0 -5.920 3.950 0.000
Ca 20.0 5.930 3.950 0.000
CA 20.0 1.980 -3.950 0.000
CA 20.0 5.930 -3.950 0.000
CA 20.0 -1.970 -3.950 0.000
Ca 20.0 -5.920 -3.950 0.000
C 6.0 -2.828 3.588 4.192
C 6.0 -1.741 2.734 4.071
C 6.0 -1.847 1.383 4.430
C 6.0 -3.072 0.917 4.916
C 6.0 -4.162 1.773 5.031
C 6.0 -4.045 3.109 4.665
H 1.0 -2.727 4.645 3.925
H 1.0 -0.771 3.116 3.720
H 1.0 -5.111 1.394 5.420
H 1.0 -4.907 3.780 4.752
C 6.0 0.579 1.151 4.566
C 6.0 1.770 0.397 4.618
H 1.0 0.621 2.246 4.676
C 6.0 3.082 1.076 4.816
H 1.0 3.820 0.435 5.317
H 1.0 2.965 1.985 5.422
H 1.0 3.510 1.375 3.848
N 7.0 1.746 -0.940 4.513
C 6.0 -0.646 0.531 4.372
C 6.0 1.733 -5.051 4.621
C 6.0 0.532 -5.789 4.570
C 6.0 -0.685 -5.155 4.376
C 6.0 3.036 -5.748 4.822
H 1.0 0.561 -6.885 4.680
H 1.0 2.905 -6.655 5.427
H 1.0 3.781 -5.116 5.323
H 1.0 3.460 -6.053 3.854
N 7.0 1.727 -3.715 4.515
C 6.0 -3.118 -5.507 4.906
C 6.0 -1.896 -5.991 4.432
C 6.0 -1.806 -7.346 4.082
C 6.0 -2.904 -8.186 4.202
C 6.0 -4.117 -7.687 4.667
C 6.0 -4.218 -6.348 5.022
H 1.0 -0.837 -7.742 3.741
H 1.0 -2.815 -9.246 3.944
H 1.0 -4.988 -8.346 4.756
H 1.0 -5.162 -5.951 5.409
H 1.0 -3.177 -0.140 5.195
H 1.0 -3.212 -4.447 5.181
C 6.0 -0.661 -0.880 4.184
C 6.0 0.553 -1.591 4.319
C 6.0 0.543 -3.049 4.321
C 6.0 -0.680 -3.744 4.187
C 6.0 -1.851 -2.982 3.866
C 6.0 -1.842 -1.627 3.865
H 1.0 -2.776 -3.530 3.637
H 1.0 -2.760 -1.070 3.632
$END
When I applied this input and tried to make calculation, there was a message in Facio window as:

GAMESS Energy Calculation has started.
*** Please wait patiently. ***
Calculation has finished.
Execution of GAMESS terminated abnormally
*** PC GAMESS Output***

I would like to request you that previous input options for scf convergence was OK. Now Can I use this convergence input option to calculate rdmini?
i am waiting for your reply.
Sincerely
Mahesh Bhatt
University of Tsukuba
Japan

Wed Nov 19 '08 12:26pm

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