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Richard
bonarlaw@liv.ac.uk

At the moment this is HF/6-31G(d) - if you meant DFT, then add DFT= some_functional to $CONTRL as well.

Richard
On Fri Oct 16 '09 8:02pm, terry wrote
-------------------------------------
>Hello,

>I am trying to optimize a drug structure for protein docking and i get an error after an hour running like FAILED TO CONVERGE, INCREASE NSTEP AND OR MAXIT.

>I have increased them to  20000 and 30000 respectively.  Can someone look at my file and tell me if anything else looks erroneous(you may notice I added PROJCT=.F. as i was previously getting an error on TR Modes)

>Thanks to all!!
>Terry
>-------------------------input file------------------------
>
>!*** GAMESS INPUT generated by runpcg(lin) ***
> $CONTRL RUNTYP=Optimize SCFTYP=RHF EXETYP=Run MPLEVL=0
>         COORD=Unique ICHARG=0 MULT=1 MAXIT=30000
> $END
> $BASIS  GBASIS=N31 NGAUSS=6 NDFUNC=1 NPFUNC=0
>         NFFUNC=0 DIFFSP=.F. DIFFS=.F.
> $END
> $DATA
>PWZ029
>C1
>C   6.0   -3.954209   -0.272169   -1.450698
>C   6.0   -3.619831   -1.645354   -1.321489
>C   6.0   -2.312677   -2.015555   -0.910716
>C   6.0   -1.342967   -1.019512   -0.631102
>C   6.0   -1.678391    0.354575   -0.760274
>C   6.0   -2.985444    0.724608   -1.169193
>Cl  17.0   -4.823981   -2.886681   -1.667674
>C   6.0    0.241964   -1.495627   -0.129577
>N   7.0    0.690767   -1.169559    1.215090
>C   6.0    0.621449    0.208011    1.680931
>C   6.0    0.653175    1.166257    0.476506
>N   7.0   -0.604950    1.496342   -0.431876
>O   8.0    1.061306   -1.788261   -0.975661
>C   6.0    1.250763   -2.210395    2.062465
>C   6.0    1.715284    1.724819   -0.093691
>N   7.0    1.251211    2.489938   -1.401148
>C   6.0    0.022726    2.359494   -1.584546
>C   6.0    3.182002    1.578462    0.356989
>O   8.0    3.559813    0.207579    0.338343
>C   6.0    4.910613   -0.033297    0.708313
>H   1.0   -4.986157    0.033372   -1.773597
>H   1.0   -2.035558   -3.098637   -0.802904
>H   1.0   -3.252387    1.811099   -1.268102
>H   1.0   -0.340090    0.356955    2.241392
>H   1.0    1.476421    0.432920    2.372315
>H   1.0    0.961291   -2.035519    3.132627
>H   1.0    0.870129   -3.219184    1.750582
>H   1.0    2.370140   -2.198470    1.976806
>H   1.0   -0.552166    2.799547   -2.438422
>H   1.0    3.829359    2.172340   -0.343969
>H   1.0    3.284423    2.008066    1.390470
>H   1.0    5.096464   -1.140833    0.744089
>H   1.0    5.613794    0.419222   -0.041719
>H   1.0    5.131530    0.393105    1.723671
>Lp   0.0    1.672215    2.840970   -1.814309
>Lp   0.0    3.172374   -0.120133    0.746758
>Lp   0.0    3.462007   -0.027340   -0.261867
> $END
> $DFT    NRAD=63 LMAX=29
> $END
> $CUBE   CUBE=.F. MESH=COARSE
> $END
> $SCF    NCONV=5 DAMP=.F. DIRSCF=.F. SHIFT=.F.
> $END
> $STATPT NSTEP=20000 OPTTOL=0.00001 HESS=GUESS HSSEND=.F. PROJCT=.F.
> $END
> $SYSTEM TIMLIM=60 MWORDS=10
> $END
> $GUESS  GUESS=HUCKEL NORB=0
> $END