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*-------------------------------------------------------------------------------
* Molecule: water (H2O)
* Basis: ANO-S
* Symmetry: Yes
* Features tested: SEWARD , SCF, ALASKA
* Responsible person: ?
* Comments: test of packing threshold
*-------------------------------------------------------------------------------
&SEWARD &END
Title
H2O geom optim, using the ANO-S basis set.
Pkthre
1.0D-11
Direct
Symmetry
X Y
Basis set
O.ANO-S...2s1p.
O .00000000 .00000000 .00000000
End of basis
Basis set
H.ANO-S...1s.
H 1.43354233 .00000000 .95295406
End of basis
End of input
&SCF &END
Title
H2O ANO(321/21).
ITERATIONS
40
Occupied
3 1 1 0
End of input
&ALASKA &END
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="9.643629410297"/12
#> SEWARD_MLTPL1X="0.061745426713"/5
#> SEWARD_KINETIC="29.213922007819"/5
#> SEWARD_ATTRACT="-62.299149271243"/5
#>> 2
#> SCF_ITER="7"/8
#> E_SCF="-75.899656504896"/8
#> MLTPL__0="0.0"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="0.801928636194"/5
#> MLTPL__2[0]="1.534078786126"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="-1.304414714764"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="-0.229664071362"/5
#>> 3
#> GRAD[0]="0.185607524120"/6
#> GRAD[1]="-0.138326933245"/6
#> GRAD[2]="-0.092803762060"/6
>>EOF
|
