48 lines
1.0 KiB
Plaintext
48 lines
1.0 KiB
Plaintext
$CONTRL
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EXETYP=RUN COORD=UNIQUE UNITS=ANGS
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RUNTYP=ENERGY SCFTYP=RHF CITYP=NONE CCTYP=CR-CC(Q)
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MAXIT=100
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ISPHER=1
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MULT=1
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ICHARG=0
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MPLEVL=0
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MAXIT=200
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$END
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$SYSTEM
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MEMORY=40000000
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PARALL=.FALSE.
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$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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$DATA
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title
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C1 0
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C 6.0 0.00000000 0.00000000 1.27806007
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C 6.0 0.00000000 0.00000000 -1.37803506
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C 6.0 0.00000000 1.18150751 -0.65019687
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C 6.0 0.00000000 -1.18150751 -0.65019687
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N 7.0 0.00000000 1.19707397 0.68591814
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N 7.0 0.00000000 -1.19707397 0.68591814
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H 1.0 0.00000000 0.00000000 2.35896752
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H 1.0 0.00000000 0.00000000 -2.45602226
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H 1.0 0.00000000 2.14395798 -1.14488415
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H 1.0 0.00000000 -2.14395798 -1.14488415
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$END
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