Siddheshwar Chopra
sidhusai@gmail.com
$SYSTEM MEMORY=34459319 aoints=dist TIMLIM=5295600 KDIAG=-1 $END
$CONTRL INTTYP=HONDO ICUT=11 ITOL=30 RUNTYP=OPTIMIZE SCFTYP=RHF $END
$CONTRL DFTTYP=B3LYP COORD=CART $END
$CONTRL MAXIT=10000 MOLPLT=.t. PLTORB=.t. GENCON=.t. $END
!$CONTRL EXETYP=CHECK $END
$BASIS GBASIS=N31 NGAUSS=6 $END
$STATPT opttol=10E-7 NSTEP=200 Method=GDIIS HSSEND=.t. $END
$SMP CALL64=.t. HTTFIX=.f. $END
$p2p p2p=.t. mxbuf=2048 dlb=.t. $END
$SCF dirscf=.t. fdiff= .f. diis=.t. $END
$DFT LMAX=41 NRAD=99 $end
$SCF NCONV=7 $END
$DATA
XX
C1
H 1.0 1.96403 4.07630 -0.93275
H 1.0 -1.98824 -4.26499 -0.65900
H 1.0 0.49911 -5.14209 -0.70260
H 1.0 -0.50001 4.77764 -1.24545
H 1.0 0.51583 4.77592 -1.24554
H 1.0 -0.51633 -5.14021 -0.70310
$END
Even with commented checkrun, the o/p file is finishing in seconds.. like it does in checkrun..
Please help Alex,
Kind Regards,
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