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|
&SEWARD &END
BASIS SET
O.ano-s.Pierloot.10s6p3d.7s4p2d.
O1 0.0000 0.0000 0.3000
End of basis
Basis set
H.ano-s.Pierloot.7s3p.4s1p.
H1 0.0000 -1.4300 -0.8070
H2 0.0000 1.4300 -0.8070
End of Basis Set
PKTHRE
1.0D-8
NoCD
END OF INPUT
&SCF &END
CHARGE
0
END OF INPUT
>>> COPY $Project.ScfOrb NAT001
>>> COPY $Project.RunFile RUN001
&FFPT &END
DIPO
X -0.02
END OF INPUT
&SCF &END
OCCUPIED
5
END OF INPUT
>>> COPY $Project.ScfOrb NAT002
>>> COPY $Project.RunFile RUN002
&FFPT &END
DIPO
Y -0.02
END OF INPUT
&SCF &END
OCCUPIED
5
END OF INPUT
>>> COPY $Project.ScfOrb NAT003
>>> COPY $Project.RunFile RUN003
&AVERD &END
Orbitals
WSET
3
1.0 1.0 1.0
END OF INPUT
&AVERD &END
WSET
3
1.0 1.0 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 18:32:27 2020
*
#>> 1
#> POTNUC="9.197198440198"/12
#> SEWARD_MLTPL1X="0.0"/5
#> SEWARD_KINETIC="29.213922007819"/5
#> SEWARD_ATTRACT="-62.243237421156"/5
#>> 2
#> SCF_ITER="10"/8
#> E_SCF="-76.056989847724"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.000000000000"/5
#> MLTPL__1[2]="-0.790064168247"/5
#> MLTPL__2[0]="-1.848420588125"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="1.916123751501"/5
#> MLTPL__2[4]="-0.000000000000"/5
#> MLTPL__2[5]="-0.067703163376"/5
#>> 3
#>> 4
#> SCF_ITER="8"/8
#> E_SCF="-76.058315827778"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="0.133028233616"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="-0.789939888307"/5
#> MLTPL__2[0]="-1.864295051326"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="-0.023770847372"/5
#> MLTPL__2[3]="1.925405221040"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="-0.061110169714"/5
#>> 5
#>> 6
#> SCF_ITER="9"/8
#> E_SCF="-76.058630877964"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="0.000000181538"/5
#> MLTPL__1[1]="0.164274324075"/5
#> MLTPL__1[2]="-0.787662641293"/5
#> MLTPL__2[0]="-1.839434500540"/5
#> MLTPL__2[1]="-0.000000644435"/5
#> MLTPL__2[2]="0.000000332436"/5
#> MLTPL__2[3]="1.905469991502"/5
#> MLTPL__2[4]="-0.129720702676"/5
#> MLTPL__2[5]="-0.066035490963"/5
#>> 7
#> AVERD_OCC[0]="2"/5
#> AVERD_OCC[1]="1.999987664938"/5
#> AVERD_OCC[2]="1.999825486595"/5
#> AVERD_OCC[3]="1.999775037358"/5
#> AVERD_OCC[4]="1.999564209503"/5
#>> 8
#> AVERD_OCC[0]="2"/5
#> AVERD_OCC[1]="1.999987664938"/5
#> AVERD_OCC[2]="1.999825486595"/5
#> AVERD_OCC[3]="1.999775037358"/5
#> AVERD_OCC[4]="1.999564209503"/5
>>EOF
|
