! 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)=1,2 igrp1(1)=2,3 orig1=-0.660828481038 disp1=0.020025105486 ndisp1=50 $END $DATA *** Parm Gen for Cl-S C1 ALPH 17. 0.0000000 0.0000000 1.0225105 BETA 16. -0.0000000 -0.0000000 -0.9800000 H 1. -1.3482368 -0.0000000 -0.9800000 $END