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*-------------------------------------------------------------------------------
* Molecule: H2
* Basis: STO-3G
* Symmetry: C1
* Features tested: RASSCF reading DFT orbitals, and ALASKA not failing
* Responsible person: I. Fdez. Galván
* Comments: RASSCF must unset the DFT flag
*-------------------------------------------------------------------------------
&GATEWAY
Coord = 2
H 1.0 0.0 0.0
H 0.0 0.0 0.0
Group = NoSym
Basis = STO-3G
NoCD
&SEWARD
&SCF
KSDFT = B3LYP
&RASSCF
LumOrb
Charge = 0
RAS2 = 2
NActEl = 2 0 0
&ALASKA
>>FILE checkfile
* This file is autogenerated:
* Molcas version 24.06-77-g7ee3604a8
* Linux otis 5.15.0-119-generic #129-Ubuntu SMP Fri Aug 2 19:25:20 UTC 2024 x86_64 x86_64 x86_64 GNU/Linux
* Wed Aug 21 13:39:50 2024
*
#>> 1
#> POTNUC="0.529177210544"/12
#>> 2
#> POTNUC="0.529177210544"/12
#> SEWARD_MLTPL1X="1.889726125908"/5
#> SEWARD_KINETIC="0.760031879922"/5
#> SEWARD_ATTRACT="-1.739528257805"/5
#>> 3
#> SCF_ITER="2"/8
#> E_SCF="-1.125675511121"/8
#> DFT_ENERGY="-0.560688862161"/6
#> NQ_DENSITY="2"/8
#> MLTPL__0="0.0"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="0.0"/5
#> MLTPL__2[0]="0.476480498272"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="-0.238240249136"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="-0.238240249136"/5
#>> 4
#> RASSCF_ITER="4"/8
#> E_RASSCF="-1.101150330674"/8
#> MLTPL__0="0.0"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="0.0"/5
#> MLTPL__2[0]="0.418314776581"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="-0.209157388291"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="-0.209157388291"/5
#>> 5
#> GRAD[0]="0.111656949575"/6
#> GRAD[1]="0.0"/6
#> GRAD[2]="0.0"/6
#> GRAD[3]="-0.111656949575"/6
#> GRAD[4]="0.0"/6
#> GRAD[5]="0.0"/6
>>EOF
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