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************************************************************************
* Molecule: water
* Basis: cc-pVDZ
* Symmetry: no
* SCF: conventional
*
&SEWARD &END
Title
water cc-pVDZ
Basis set
H.cc-pVDZ....
H1 -0.783975899 0.000000000 -0.184686472 Angstrom
H2 0.783975899 0.000000000 -0.184686472 Angstrom
End of basis
Basis set
O.cc-pVDZ....
O 0.0 0.0 .369372944 Angstrom
End of basis
NoCD
End of input
&SCF &END
Title
water, cc-pVDZ
ITERATIONS
20, 20
Occupied
5
End of input
&ALASKA &END
End of Input
>>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="9.157115793306"/12
#> SEWARD_MLTPL1X="-1.481499738422"/5
#> SEWARD_KINETIC="0.499289232500"/5
#> SEWARD_ATTRACT="-5.415256131403"/5
#>> 2
#> SCF_ITER="9"/8
#> E_SCF="-76.025888235601"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="-0.779127879531"/5
#> MLTPL__2[0]="1.885786623655"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="-1.622431571999"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="-0.263355051656"/5
#>> 3
#> GRAD[0]="-0.019515310866"/6
#> GRAD[1]="0.0"/6
#> GRAD[2]="-0.002916703647"/6
#> GRAD[3]="0.019515310866"/6
#> GRAD[4]="0.0"/6
#> GRAD[5]="-0.002916703647"/6
#> GRAD[6]="0.0"/6
#> GRAD[7]="0.0"/6
#> GRAD[8]="0.005833407294"/6
>>EOF
|
