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&SEWARD &END
FPCO
FPPR
Title
HF molecule
Symmetry
X Y
Basis set
F.ANO-L...4S3P2D.
F 0.00000 0.00000 0.00000
End of basis
Basis set
H.ANO-L...3S2P.
H 0.00000 0.00000 1.73300
End of basis
WellInt
4
1.0 5.0 6.75
1.0 3.5 7.75
1.0 2.0 9.75
1.0 1.0 11.75
RF-Input
Reaction field
80.0 4.75 4
End of RF-Input
NoCD
End of input
&SCF &END
Title
HF molecule
Occupied
3 1 1 0
End of input
>>FILE checkfile
* This file is autogenerated:
* Molcas version 20.10-241-g70ed4f8b
* 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
* Fri Nov 27 18:01:51 2020
*
#>> 1
#> POTNUC="5.193306405078"/12
#> SEWARD_MLTPL1X="0.055721724708"/5
#> SEWARD_KINETIC="37.256649497274"/5
#> SEWARD_ATTRACT="-78.251907046989"/5
#>> 2
#> SCF_ITER="9"/8
#> E_SCF="-100.070788414974"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="0.805083827582"/5
#> MLTPL__2[0]="-0.906556117504"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="-0.906556117504"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="1.813112235009"/5
>>EOF
|
