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<pre> | <pre> | ||
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| + | allyl-cation.inp | ||
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$CONTRL ICHARG=1 SCFTYP=RHF RUNTYP=OPTIMIZE $END | $CONTRL ICHARG=1 SCFTYP=RHF RUNTYP=OPTIMIZE $END | ||
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$end | $end | ||
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| + | allyl-cation-I.inp | ||
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$CONTRL ICHARG=1 MULT=1 SCFTYP=RHF RUNTYP=OPTIMIZE $END | $CONTRL ICHARG=1 MULT=1 SCFTYP=RHF RUNTYP=OPTIMIZE $END | ||
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20 47 -1 | 20 47 -1 | ||
$END | $END | ||
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| + | </pre> | ||
Version du 14 juin 2012 à 15:32
:::::::::::::::::::::::::::: allyl-cation.inp :::::::::::::::::::::::::::: $CONTRL ICHARG=1 SCFTYP=RHF RUNTYP=OPTIMIZE $END $DFT DFTTYP=B3LYP $END $SCF DIRSCF=.FALSE. FDIFF=.FALSE. $END $SYSTEM TIMLIM=600000 MEMORY=10000000 $END $BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 $END $GUESS GUESS=HUCKEL $END $DATA Allyl radical using 6-31G C1 1 C 6.0 0.000000 -1.247077 -0.232264 C 6.0 0.000000 0.000000 0.487736 C 6.0 0.000000 1.247077 -0.232264 H 1.0 0.000000 -2.191044 0.312736 H 1.0 0.000000 -1.792077 -1.176231 H 1.0 0.000000 0.000000 1.587736 H 1.0 0.000000 2.191044 0.312736 H 1.0 0.000000 1.792077 -1.176231 $end :::::::::::::::::::::::::::: allyl-cation-I.inp :::::::::::::::::::::::::::: $CONTRL ICHARG=1 MULT=1 SCFTYP=RHF RUNTYP=OPTIMIZE $END $DFT DFTTYP=B3LYP $END $BLW NBLOCK=2 ITER=80 $END $SCF DIRSCF=.FALSE. FDIFF=.FALSE. $END $SYSTEM TIMLIM=600000 MEMORY=10000000 $END $BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 $END $GUESS GUESS=HUCKEL $END $DATA Allyl cation using 6-31G C1 C 6.0 0.000000 -1.247077 -0.232264 C 6.0 0.000000 0.000000 0.487736 C 6.0 0.000000 1.247077 -0.232264 H 1.0 0.000000 -2.191044 0.312736 H 1.0 0.000000 -1.792077 -1.176231 H 1.0 0.000000 0.000000 1.587736 H 1.0 0.000000 2.191044 0.312736 H 1.0 0.000000 1.792077 -1.176231 $end $BLWDAT 2 8 0 3 7 13 14 18 22 28 29 20 47 -1 $END