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|
*-------------------------------------------------------------------------------
* Molecule:H2O
* Basis:6-31G
* Symmetry: without and with symmetry
* Features tested: SEW,SCF,
* Responsible person: R. Lindh 050302
* Comments: Test of electric field and electric field gradient
*-------------------------------------------------------------------------------
&SEWARD &END
FLDG
0
Basis set
H.6-31G....
H1 0.000000 0.748792 -0.462883 Angstrom
H2 0.000000 -0.748792 -0.462883 Angstrom
End of Basis
Basis set
O.6-31G....
O 0.000000 0.000000 0.115721 Angstrom
End of Basis
NoCD
End of Input
&SCF &End
Occupation
5
End of Input
>>RM $Project.RunFile
&SEWARD &END
FLDG
0
Symmetry
x y
Basis set
H.6-31G....
H1 0.000000 0.748792 -0.462883 Angstrom
End of Basis
Basis set
O.6-31G....
O 0.000000 0.000000 0.115721 Angstrom
End of Basis
NoCD
End of Input
&SCF &End
Occupation
3 1 1 0
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="9.300717787589"/12
#> SEWARD_MLTPL1X="0.0"/5
#> SEWARD_KINETIC="1.395678380620"/5
#> SEWARD_ATTRACT="-6.467769394086"/5
#>> 2
#> SCF_ITER="9"/8
#> E_SCF="-75.983924784811"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="-1.032421172989"/5
#> MLTPL__2[0]="-1.585541809927"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="1.712398895184"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="-0.126857085256"/5
#> EF0___EL="35.061382877595"/5
#> EF0__NUC="10.772492210677"/5
#> EF1___EL[0]="0.0"/5
#> EF1___EL[1]="0.0"/5
#> EF1___EL[2]="2.845493979644"/5
#> EF1__NUC[0]="0.0"/5
#> EF1__NUC[1]="0.0"/5
#> EF1__NUC[2]="-2.676909455091"/5
#> EF2___EL[0]="-0.620935081467"/4
#> EF2___EL[1]="0.0"/4
#> EF2___EL[2]="0.0"/4
#> EF2___EL[3]="0.590647987318"/4
#> EF2___EL[4]="-0.000000000000"/4
#> EF2___EL[5]="-3669.294074506021"/4
#> EF2__NUC[0]="3.235971592043"/4
#> EF2__NUC[1]="0.0"/4
#> EF2__NUC[2]="0.0"/4
#> EF2__NUC[3]="-2.941494232904"/4
#> EF2__NUC[4]="0.0"/4
#> EF2__NUC[5]="-0.294477359139"/4
#> CNT___EL="291.993144807717"/5
#> CNT__NUC="0.0"/5
#>> 3
#> POTNUC="9.300717787589"/12
#> SEWARD_MLTPL1X="0.164056238847"/5
#> SEWARD_KINETIC="1.349401318131"/5
#> SEWARD_ATTRACT="-6.913076481675"/5
#>> 4
#> SCF_ITER="9"/8
#> E_SCF="-75.983924784811"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="-1.032421172989"/5
#> MLTPL__2[0]="-1.585541809927"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="1.712398895184"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="-0.126857085256"/5
#> EF0___EL="29.255473737322"/5
#> EF0__NUC="5.945456345660"/5
#> EF1___EL[0]="0.0"/5
#> EF1___EL[1]="-1.989289417588"/5
#> EF1___EL[2]="1.362764487685"/5
#> EF1__NUC[0]="0.0"/5
#> EF1__NUC[1]="2.104449673362"/5
#> EF1__NUC[2]="-1.147246909325"/5
#> EF2___EL[0]="0.497307404689"/4
#> EF2___EL[1]="0.0"/4
#> EF2___EL[2]="0.0"/4
#> EF2___EL[3]="-0.422018965177"/4
#> EF2___EL[4]="-1.636670431682"/4
#> EF2___EL[5]="-3663.956610990942"/4
#> EF2__NUC[0]="1.792859837473"/4
#> EF2__NUC[1]="0.0"/4
#> EF2__NUC[2]="0.0"/4
#> EF2__NUC[3]="-1.624359146513"/4
#> EF2__NUC[4]="2.030613093318"/4
#> EF2__NUC[5]="-0.168500690961"/4
#> CNT___EL="291.568402956719"/5
#> CNT__NUC="0.0"/5
>>EOF
|
