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|
*-------------------------------------------------------------------------------
* Molecule: Water
* Basis: ANO-S...O(3s2p1d),H(2s)
* Symmetry: None
* Features tested: MBPT2 variational density and its LoProp analysis
* Responsible person: P. Soderhjelm 061102
*-------------------------------------------------------------------------------
&Seward &End
Basis Set
O.ano-s.Pierloot.10s6p3d.3s2p1d.
O1 0.0000000000 0.0000000000 0.0000000000
End of Basis Set
Basis Set
H.ano-s.Pierloot.7s3p.2s.
H1 -1.43013 0.0000000000 1.1069258
H2 1.43013 0.0000000000 1.1069258
End of Basis Set
NoCD
End of Input
&SCF &END
Occupied
5
End of Input
&MbPt2 &End
PRPT
Frozen
1
End of Input
&LOPROP &END
NOFI
End of Input
>>FILE checkfile
* This file is autogenerated:
* Molcas version 22.06-201-g23546b3e6
* Linux lucifer 5.15.0-46-generic #49~20.04.1-Ubuntu SMP Thu Aug 4 19:15:44 UTC 2022 x86_64 x86_64 x86_64 GNU/Linux
* Wed Sep 14 20:44:49 2022
*
#>> 1
#> POTNUC="9.196885927535"/12
#> SEWARD_MLTPL1X="0.0"/5
#> SEWARD_KINETIC="29.213922007819"/5
#> SEWARD_ATTRACT="-62.243202330023"/5
#>> 2
#> SCF_ITER="9"/8
#> E_SCF="-76.022859529943"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="-0.000000000000"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="0.877858754833"/5
#> MLTPL__2[0]="1.957492936768"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="-1.911687484938"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="-0.045805451830"/5
#>> 3
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="0.892416904453"/5
#> MLTPL__2[0]="2.102660813588"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="-0.000000000000"/5
#> MLTPL__2[3]="-2.070325689377"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="-0.032335124211"/5
#> E_MP2="-76.218270049962"/8
#> HF_REF_WEIGHT="0.945013200089"/8
#>> 4
#> LOPROP_MP[0]="-8.670649911397"/4
#> LOPROP_MP[1]="0.0"/4
#> LOPROP_MP[2]="-0.664675044302"/4
#> LOPROP_MP[3]="0.0"/4
#> LOPROP_MP[4]="0.0"/4
#> LOPROP_MP[5]="-0.664675044302"/4
#> LOPROP_MP[0]="0.0"/4
#> LOPROP_MP[1]="0.117717636314"/4
#> LOPROP_MP[2]="0.098713073557"/4
#> LOPROP_MP[3]="-0.117717636314"/4
#> LOPROP_MP[4]="0.0"/4
#> LOPROP_MP[5]="-0.098713073557"/4
#> LOPROP_MP[0]="0.0"/4
#> LOPROP_MP[1]="0.0"/4
#> LOPROP_MP[2]="0.0"/4
#> LOPROP_MP[3]="0.0"/4
#> LOPROP_MP[4]="0.0"/4
#> LOPROP_MP[5]="0.0"/4
#> LOPROP_MP[0]="0.459115478560"/4
#> LOPROP_MP[1]="-0.099763337478"/4
#> LOPROP_MP[2]="-0.054765794422"/4
#> LOPROP_MP[3]="-0.099763337478"/4
#> LOPROP_MP[4]="0.0"/4
#> LOPROP_MP[5]="-0.054765794422"/4
#> LOPROP_MP[0]="-3.836239863112"/4
#> LOPROP_MP[1]="0.334993987788"/4
#> LOPROP_MP[2]="-0.439303387650"/4
#> LOPROP_MP[3]="0.334993987788"/4
#> LOPROP_MP[4]="0.0"/4
#> LOPROP_MP[5]="-0.439303387650"/4
#> LOPROP_MP[0]="0.0"/4
#> LOPROP_MP[1]="0.0"/4
#> LOPROP_MP[2]="0.0"/4
#> LOPROP_MP[3]="0.0"/4
#> LOPROP_MP[4]="0.0"/4
#> LOPROP_MP[5]="0.0"/4
#> LOPROP_MP[0]="0.0"/4
#> LOPROP_MP[1]="-0.340365438147"/4
#> LOPROP_MP[2]="0.015842692494"/4
#> LOPROP_MP[3]="0.340365438147"/4
#> LOPROP_MP[4]="0.0"/4
#> LOPROP_MP[5]="-0.015842692494"/4
#> LOPROP_MP[0]="-5.341460173008"/4
#> LOPROP_MP[1]="-0.090516141862"/4
#> LOPROP_MP[2]="-0.417044501642"/4
#> LOPROP_MP[3]="-0.090516141862"/4
#> LOPROP_MP[4]="0.0"/4
#> LOPROP_MP[5]="-0.417044501642"/4
#> LOPROP_MP[0]="0.0"/4
#> LOPROP_MP[1]="0.0"/4
#> LOPROP_MP[2]="0.0"/4
#> LOPROP_MP[3]="0.0"/4
#> LOPROP_MP[4]="0.0"/4
#> LOPROP_MP[5]="0.0"/4
#> LOPROP_MP[0]="-4.633268555595"/4
#> LOPROP_MP[1]="0.190066310391"/4
#> LOPROP_MP[2]="-0.441033257529"/4
#> LOPROP_MP[3]="0.190066310391"/4
#> LOPROP_MP[4]="0.0"/4
#> LOPROP_MP[5]="-0.441033257529"/4
>>EOF
|
