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|
>export MOLCAS_PRINT=VERBOSE
>export MOLCAS_NOCHECK=MLTPL
&SEWARD &END
NoCD
Title
HF optimized with SCF/cc-pVTZ R=0.897943 Angstrom
PkThrs
1.0d-9
Basis set
H.6-31G**....
H 0.0000000000 1.6113850362 0.0000000000
End of basis
Basis set
F.6-31G**....
F 0.0000000000 -0.0854805598 0.0000000000
End of basis
End of input
&SCF &END
Occupied
5
End of Input
&RASSCF &End
Symmetry
1
Spin
1
Inactive
4
Nactel
2 0 0
RAS2
2
CIROOT
2 2 1
RLXROOT
1
End of Input
*&Alaska &End
*End of Input
&Slapaf &End
End of Input
>export MOLCAS_THR=2
&SEWARD &END
Title
HF optimized with SCF/cc-pVTZ R=0.897943 Angstrom
PkThrs
1.0d-9
Basis set
H.6-31G**....
H 0.0000000000 1.6113850362 0.0000000000
End of basis
Basis set
F.6-31G**....
F 0.0000000000 -0.0854805598 0.0000000000
End of basis
NoCD
End of input
&RASSCF &End
Symmetry
1
Spin
1
Inactive
4
Nactel
2 0 0
RAS2
2
CIROOT
2 2 1
RLXROOT
1
End of Input
*&MCLR
>>FILE checkfile
* This file is autogenerated:
* Molcas version 21.02-1119-gde6a49c4e
* Linux otis 4.15.0-1073-oem #83-Ubuntu SMP Mon Feb 17 11:21:18 UTC 2020 x86_64 x86_64 x86_64 GNU/Linux
* Thu May 13 20:23:52 2021
*
#>> 1
#> POTNUC="5.303896797257"/12
#> SEWARD_MLTPL1X="0.0"/5
#> SEWARD_KINETIC="1.395678380620"/5
#> SEWARD_ATTRACT="-6.933856068543"/5
#>> 2
#> SCF_ITER="9"/8
#> E_SCF="-100.011682057009"/8
#>> 3
#> RASSCF_ITER="10"/8
#> E_RASSCF[0]="-99.993626030835"/8
#> E_RASSCF[1]="-99.603213271075"/8
#>> 4
#>> 5
#> GRAD[0]="0.0"/6
#> GRAD[1]="-0.003220376213"/6
#> GRAD[2]="0.0"/6
#> GRAD[3]="0.0"/6
#> GRAD[4]="0.003220376213"/6
#> GRAD[5]="0.0"/6
#>> 6
#>> 7
#>> 8
#>> 9
#> POTNUC="5.291703389588"/12
#> SEWARD_MLTPL1X="0.0"/5
#> SEWARD_KINETIC="1.395678380620"/5
#> SEWARD_ATTRACT="-6.922151435884"/5
#>> 10
#> RASSCF_ITER="5"/8
#> E_RASSCF[0]="-99.993633549965"/8
#> E_RASSCF[1]="-99.604333675226"/8
>>EOF
|
