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>>> export MOLCAS_RANDOM=old
&SEWARD &END
Title
H2
*------------------------------------------------------------------------------
Basis set
H.ano-s...2s1p.
H1 0.000 0.000 0.373 Angstrom
H2 0.000 0.000 -0.373 Angstrom
End of Basis
*------------------------------------------------------------------------------
NoCD
end of input
&SCF &END
UHF
SCRAMBLE
0.2
NODIIS
End of input
&SCF &END
UHF
SCRAMBLE
0.2
End of input
&SEWARD &END
Title
H2
*------------------------------------------------------------------------------
Basis set
H.ano-s...2s1p.
H1 0.000 0.000 5.000 Angstrom
H2 0.000 0.000 -5.000 Angstrom
End of Basis
*------------------------------------------------------------------------------
NoCD
end of input
&SCF &END
UHF
SCRAMBLE
0.2
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="0.709352829147"/12
#> SEWARD_MLTPL1X="0.0"/5
#> SEWARD_KINETIC="0.588103730668"/5
#> SEWARD_ATTRACT="-1.706059310834"/5
#>> 2
#> SCF_ITER="24"/8
#> E_SCF="-1.132475067738"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="-0.000000000000"/5
#> MLTPL__2[0]="-0.256348471745"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="-0.256348471745"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="0.512696943490"/5
#>> 3
#> SCF_ITER="10"/8
#> E_SCF="-1.132475068361"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="-0.000000040648"/5
#> MLTPL__2[0]="-0.256348514402"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="-0.256348514402"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="0.512697028803"/5
#>> 4
#> POTNUC="0.052917721054"/12
#> SEWARD_MLTPL1X="0.0"/5
#> SEWARD_KINETIC="0.588103730668"/5
#> SEWARD_ATTRACT="-1.137088441746"/5
#>> 5
#> SCF_ITER="9"/8
#> E_SCF="-0.998010040928"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="0.000000002491"/5
#> MLTPL__1[1]="0.000000010064"/5
#> MLTPL__1[2]="-0.000000005402"/5
#> MLTPL__2[0]="0.000001277322"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="-0.000000138182"/5
#> MLTPL__2[3]="0.000001277322"/5
#> MLTPL__2[4]="-0.000000146391"/5
#> MLTPL__2[5]="-0.000002554644"/5
>>EOF
|
