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************************************************************************
* Molecule: H2
* Basis: STO-3G
* Symmetry: x y
* SCF: conventional
*
&SEWARD &END
Title
H2, STO-3g Basis set
Symmetry
x y z
Basis set
H.STO-3G....
H1 0.350000000 0.000000000 0.000000000 Angstrom
End of basis
NoCD
End of input
&SCF &END
Title
H2, STO-3g Basis set
ITERATIONS
20, 20
Occupied
1 0 0 0 0 0 0 0 0
End of input
&ALASKA &END
End of Input
>>FILE checkfile
* This file is autogenerated:
* Molcas version 24.06-77-g7ee3604a8
* Linux otis 5.15.0-119-generic #129-Ubuntu SMP Fri Aug 2 19:25:20 UTC 2024 x86_64 x86_64 x86_64 GNU/Linux
* Wed Aug 21 13:39:50 2024
*
#>> 1
#> POTNUC="0.755967443634"/12
#> SEWARD_MLTPL1X="0.661404144068"/5
#> SEWARD_KINETIC="1.021561451715"/5
#> SEWARD_ATTRACT="-3.176135924159"/5
#>> 2
#> SCF_ITER="2"/8
#> E_SCF="-1.117349035012"/8
#> MLTPL__0="0.0"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="0.0"/5
#> MLTPL__2[0]="0.286071626385"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="-0.143035813193"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="-0.143035813193"/5
#>> 3
#> GRAD="-0.013742956759"/6
>>EOF
|
