23 lines
593 B
Plaintext
23 lines
593 B
Plaintext
&INPUT
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LABEL=' CO-CO2 (CCSD(T) PES) XCS // CS ',
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URED=17.1077, ISIGPR=1, ISCRU=0, ISIGU=0,
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ISAVEU=0, PRNTLV=4, IRMSET=0, IRXSET=0,
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RMIN=5, RMAX=50, STEPS=10, ENERGY=10,
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INTFLG=6, DTOL=0.1, OTOL=0.01,
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NNRG=1, DNRG=10,
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&END
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&BASIS
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ITYPE=3,
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BE(2)=1.93128087, ALPHAE(2)=0.01750441D0, DE(2)=6.12147D-06,
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BE(1)=0.390219, ALPHAE(1)=0D0, DE(1)=0d0,
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NLEVEL=0,
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J1MIN=0, J1MAX=6, J1STEP=2,
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J2MIN=0, J2MAX=6,
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&END
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&POTL
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IHOMO=2, IHOMO2=1,
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LVRTP=.TRUE., MXLAM=0, NPTS(1)=6, NPTS(2)=6, NPTS(3)=6, L1MAX=5, L2MAX=5,
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RM=.529177, EPSIL=1d0,
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&END
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