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*-------------------------------------------------------------------------------
* Molecule: CH4
* Basis: cc-pvtz
* Symmetry: Cs
* Features tested: SEW(RF),SCF,ALASKA,SLAPAF
* Responsible person: P.-O. Widmark 041227
* Comments: Optimization in a spherical cavity
*-------------------------------------------------------------------------------
>>>>>>>>>>>>>>>>>>> DO while <<<<<<<<<<<<<<<<<<<<
&SEWARD &END
Title
Methane
Symmetry
x z
Basis Set
C.cc-pvtz....
C 0.0000000000 0.0000000000 0.0000000000
End of Basis
Basis set
H.cc-pvtz....
H1 1.6697061480 1.1805944300 0.0000000000
H2 0.0000000000 -1.1805944300 1.6697061480
End of Basis
WellInt
4
1.0 5.0 6.75
1.0 3.5 7.75
1.0 2.0 9.75
1.0 1.0 11.75
RF-input
Reaction field
80.0 4.75 4
End of RF-input
NoCD
End of Input
*-------------------------------------------------------------------------------
&SCF &END
End of input
*-------------------------------------------------------------------------------
&ALASKA &END
End of input
*-------------------------------------------------------------------------------
&SLAPAF &END
Iterations
20
End of input
>>>>>>>>>>>>> ENDDO <<<<<<<<<<<<<<<<<<<<<<<<<<<<<
*-------------------------------------------------------------------------------
>>FILE checkfile
* This file is autogenerated:
* Molcas version 23.02-249-g27432d173
* Linux lucifer 5.15.0-69-generic #76~20.04.1-Ubuntu SMP Mon Mar 20 15:54:19 UTC 2023 x86_64 x86_64 x86_64 GNU/Linux
* Tue Apr 18 12:38:08 2023
*
#>> 1
#> POTNUC="13.533123606790"/6
#> SEWARD_MLTPL1X="0.078047639984"/5
#> SEWARD_KINETIC="16.051243327144"/5
#> SEWARD_ATTRACT="-35.941535656193"/5
#>> 2
#> SCF_ITER="9"/8
#> E_SCF="-40.211866969469"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.000000000000"/5
#> MLTPL__1[2]="0.0"/5
#> MLTPL__2[0]="0.000106972236"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="-0.000213944473"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="0.000106972236"/5
#>> 3
#> GRAD[0]="0.000000000189"/6
#> GRAD[1]="0.000668139995"/6
#> GRAD[2]="0.000465744563"/6
#> GRAD[3]="-0.000465744658"/6
#> GRAD[4]="0.000668138689"/6
#>> 4
#>> 6
#> POTNUC="13.544068627451"/6
#> SEWARD_MLTPL1X="0.078047639984"/5
#> SEWARD_KINETIC="16.051243327144"/5
#> SEWARD_ATTRACT="-35.943117635282"/5
#>> 7
#> SCF_ITER="5"/8
#> E_SCF="-40.211870279606"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.000000001837"/5
#> MLTPL__1[2]="0.0"/5
#> MLTPL__2[0]="-0.000013069958"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="0.000026109181"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="-0.000013039223"/5
#>> 8
#> GRAD[0]="-0.000000000164"/6
#> GRAD[1]="0.000151415535"/6
#> GRAD[2]="0.000108206092"/6
#> GRAD[3]="-0.000108206010"/6
#> GRAD[4]="0.000151415568"/6
#>> 9
#> GEO_ITER="2"/8
#> POTNUC="13.547297263040"/6
#> SEWARD_MLTPL1X="0.078047639984"/5
#> SEWARD_KINETIC="16.051243327144"/5
#> SEWARD_ATTRACT="-35.943584298062"/5
#> SCF_ITER="4"/8
#> E_SCF="-40.211870461695"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.000000001649"/5
#> MLTPL__1[2]="0.0"/5
#> MLTPL__2[0]="0.000013636502"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="-0.000027299792"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="0.000013663290"/5
#>> 10
>>EOF
|
