! Gamess control file $CONTRL SCFTYP=UHF MAXIT=200 RUNTYP=surface MULT=1 ICHARG=0 ICUT=9 ITOL=20 INTTYP=best NPRINT=-5 $END $SCF NCONV=8 dirscf=.t. DAMP=.t. SHIFT=.t. DIIS=.T. SOSCF=.T. npunch=0 $END $STATPT NSTEP=50 OPTTOL=0.0001 $END $FORCE VIBANL=.f. PRTIFC=.f. $END $SYSTEM TIMLIM=10000 MWORDS=250 $END $BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 NPFUNC=1 DIFFSP=.t. $END $DFT DFTTYP=B3LYP $END $SURF ivec1(1)=1,5 igrp1(1)=5,6 orig1=-0.43395 disp1=0.01315 ndisp1=50 $END $DATA *** Parm Gen for C-O C1 ALPH 6. 0.0000000 0.0000000 0.7200000 H 1. 0.6814900 0.0000000 0.9612250 H 1. -0.3410000 0.5900000 0.9612250 H 1. -0.3410000 -0.5900000 0.9612250 BETA 8. -0.0000000 -0.0000000 -0.5950000 H 1. -0.9280000 -0.0000000 -0.8590000 $END