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&SEWARD &END
NoCD
Title
h2o
Symmetry
X Y
Basis set
O.ANO-S...3s2P1d.
O 0.0000000000 0.0000000000 0.1200825821
End of basis
Basis set
H.ANO-S...2s1P.
H 1.4335743557 0.0000000000 -0.9528986149
End of basis
XField
2
1.0 1.0 20.0 1.0 0.0 0.0 0.0
0.0 0.0 20.0 1.0 0.0 0.0 0.0
End of input
&SCF &END
Occupied
3 1 1 0
iterations
10 20
Thresholds
1.0D-12 1.0D-6 1.0D-6 1.0D-4
End of Input
&Alaska &End
Show
CutOff
1.0D-10
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 18:01:51 2020
*
#>> 1
#> POTNUC="11.767402367130"/12
#> SEWARD_MLTPL1X="0.061745426713"/5
#> SEWARD_KINETIC="29.213922007819"/5
#> SEWARD_ATTRACT="-62.254207340680"/5
#>> 2
#> SCF_ITER="12"/8
#> E_SCF="-76.056765739295"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="-0.854220538087"/5
#> MLTPL__2[0]="2.087623159484"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="-1.928179534124"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="-0.159443625360"/5
#>> 3
#> GRAD[0]="-0.006353321922"/6
#> GRAD[1]="-0.000521514686"/6
#> GRAD[2]="0.002647185728"/6
>>EOF
|
