52 lines
1.1 KiB
Plaintext
52 lines
1.1 KiB
Plaintext
$CONTRL
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EXETYP=RUN COORD=UNIQUE UNITS=ANGS
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RUNTYP=ENERGY SCFTYP=RHF CITYP=NONE CCTYP=CR-CCL
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MAXIT=100
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ISPHER=1
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MULT=1
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ICHARG=0
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MPLEVL=0
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MAXIT=200
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$END
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$SYSTEM
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MEMORY=400000000
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PARALL=.FALSE.
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$END
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$GUESS
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GUESS=HUCKEL
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$END
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$SCF
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SOSCF=.T.
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DIIS=.F.
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NOCONV=.F.
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SHIFT=.T.
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DAMP=.T.
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RSTRCT=.F.
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$END
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$BASIS
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GBASIS=CCD
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$END
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$DATA
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benzene
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C1 0
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C 6.0 0.00000000 1.39250319 0.00000000
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C 6.0 -1.20594314 0.69625160 0.00000000
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C 6.0 -1.20594314 -0.69625160 0.00000000
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C 6.0 0.00000000 -1.39250319 0.00000000
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C 6.0 1.20594314 -0.69625160 0.00000000
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C 6.0 1.20594314 0.69625160 0.00000000
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H 1.0 -2.14171677 1.23652075 0.00000000
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H 1.0 -2.14171677 -1.23652075 0.00000000
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H 1.0 0.00000000 -2.47304151 0.00000000
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H 1.0 2.14171677 -1.23652075 0.00000000
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H 1.0 2.14171677 1.23652075 0.00000000
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H 1.0 0.00000000 2.47304151 0.00000000
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$END
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