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terry
terry_clayton@sbcglobal.net

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