Dear Sir/Ma'am I was trying to run single point run for the monomers so that I could generate better guess for MOs to be used during the Morokuma analysis. But strangely the structure is severly distorted after the completion of single point run. please point me in the right direction. Below is the part of input file i used. I am also appending the relevant files.
$CONTRL SCFTYP=RHF RUNTYP=ENERGY EXETYP=RUN MAXIT=100 ICHARG=0 IREST=-1 MULT=1 UNITS=angstrom $END $SYSTEM TIMLIM=90000 MWORDS=270 $END $smp csmtx=.t. call64=1 $end $p2p p2p=.t. dlb=.t. $end $scf dirscf=.true. $end $BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 NPFUNC=1 $END $GUESS GUESS=HUCKEL $END $DATA monomer corrin single point run C1 Co 27. -0.09122700 0.02163400 -0.16534500 N 7. 1.42660300 -1.15745000 -0.39831900 N 7. -1.34538700 -1.48820000 -0.18252800 N 7. -1.48949100 1.39668100 -0.08070300 N 7. 1.31116700 1.34705700 0.01004700 C 6. 2.72141300 -0.51663100 -0.59528100 C 6. 3.72158000 -1.59833800 -0.14934400 C 6. 2.93536100 -2.90755500 -0.39313800 C 6. 1.49858700 -2.42063800 -0.32667700 C 6. 0.31922800 -3.26250000 -0.21291500 C 6. -0.95780700 -2.80367700 -0.16242300 ..... .....
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[ Monomers-SP-run-Morokuma.zip ] input output files used for monomer single point runs
Sun Feb 26 '12 6:31pm
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