! 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)=1,4 igrp1(1)=4,5,6 orig1=-0.48378 disp1=0.01466 ndisp1=50 $END $DATA *** Parm Gen for N-B C1 ALPH 7. 0.0000000 0.0000000 0.6460000 H 1. 0.5057000 0.8226000 0.9620000 H 1. 0.5057000 -0.8226000 0.9620000 BETA 5. -0.0000000 -0.0000000 -0.8200000 H 1. -0.0000000 -1.0334979 -1.4100000 H 1. -0.0000000 1.0334979 -1.4100000 $END