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*-------------------------------------------------------------------------------
* Molecule: H2O
* Basis: def-SVP
* Symmetry: C2v
* Features tested: Seward (acCD), SCF (unrestricted B3LYP), RPA
* Responsible person: T.B. Pedersen 130716
* Comments:
*-------------------------------------------------------------------------------
&Gateway
Title
H2O using def-SVP and acCD
Symmetry
x z
Basis set
O.def-SVP.....
O 0.000000 -0.060568 0.000000
End of basis
Basis set
H.def-SVP.....
H 1.432371 1.141126 0.000000
End of basis
RICD
acCD
&SEWARD
&SCF
UHF
KSDFT=B3LYP
&RPA
>>FILE checkfile
* This file is autogenerated:
* Molcas version 21.10-943-g4c2682958
* Linux lucifer 5.13.0-27-generic #29~20.04.1-Ubuntu SMP Fri Jan 14 00:32:30 UTC 2022 x86_64 x86_64 x86_64 GNU/Linux
* Sat Feb 5 17:07:33 2022
*
#>> 1
#> POTNUC="8.906622248211"/12
#>> 2
#> POTNUC="8.906622248211"/12
#> SEWARD_MLTPL1X="-0.071172179490"/5
#> SEWARD_KINETIC="29.356654381442"/5
#> SEWARD_ATTRACT="-62.353653852263"/5
#>> 3
#> SCF_ITER="9"/8
#> E_SCF="-76.357328984868"/4
#> DFT_ENERGY="-7.545445538141"/6
#> NQ_DENSITY="9.999998487888"/8
#> MLTPL__0="-0.000000000000"/2
#> MLTPL__1[0]="0.0"/2
#> MLTPL__1[1]="0.808224416449"/2
#> MLTPL__1[2]="0.0"/2
#> MLTPL__2[0]="1.408769337480"/2
#> MLTPL__2[1]="0.0"/2
#> MLTPL__2[2]="0.0"/2
#> MLTPL__2[3]="0.081646079581"/2
#> MLTPL__2[4]="0.0"/2
#> MLTPL__2[5]="-1.490415417061"/2
#>> 4
#> POTNUC="8.906622248211"/12
#> UKS_SPIN-ORBITAL_ENERGY[0]="-38.248837551672"/2
#> UKS_SPIN-ORBITAL_ENERGY[1]="27.046012405290"/2
#> UKS_SPIN-ORBITAL_ENERGY[2]="-4.269513871866"/2
#> UKS_SPIN-ORBITAL_ENERGY[3]="1.684215833049"/2
#> UKS_SPIN-ORBITAL_ENERGY[4]="63.887459805157"/2
#> UKS_SPIN-ORBITAL_ENERGY[5]="12.415832261302"/2
#> UKS_SPIN-ORBITAL_ENERGY[6]="0.0"/2
#> UKS_SPIN-ORBITAL_ENERGY[7]="0.0"/2
>>EOF
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