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|
*-------------------------------------------------------------------------------
* Molecule: Cyclobutane
* Basis: STO-3G
* Symmetry: D2h
* Features tested: NoLastEnergy in SLAPAF
* Responsible person: I. Fdez. Galván
* Comments:
*-------------------------------------------------------------------------------
>>> FILE Cyclobutane.xyz
12
C 0.782 0.782 0.000
C 0.782 -0.782 0.000
C -0.782 0.782 0.000
C -0.782 -0.782 0.000
H 1.225 1.225 0.883
H 1.225 1.225 -0.883
H 1.225 -1.225 0.883
H 1.225 -1.225 -0.883
H -1.225 1.225 0.883
H -1.225 1.225 -0.883
H -1.225 -1.225 0.883
H -1.225 -1.225 -0.883
>>> EOF
>>> COPY Cyclobutane.xyz .
&GATEWAY
Coord = Cyclobutane.xyz
Group = Full
Basis = STO-3G
NoCD
>>> DOWHILE
&SEWARD
&SCF
&SLAPAF
NoLastEnergy
>>> ENDDO
>>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="126.147406565038"/12
#>> 2
#> POTNUC="126.147406565038"/6
#> SEWARD_MLTPL1X="1.477765889207"/5
#> SEWARD_KINETIC="15.891117903482"/5
#> SEWARD_ATTRACT="-41.428244617213"/5
#>> 3
#> SCF_ITER="8"/8
#> E_SCF="-154.273462113802"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="0.0"/5
#> MLTPL__2[0]="-0.422201773678"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="-0.422201773678"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="0.844403547355"/5
#>> 4
#> GRAD[0]="0.011041923841"/6
#> GRAD[1]="0.011041923841"/6
#> GRAD[2]="-0.001873589871"/6
#> GRAD[3]="-0.001873589871"/6
#> GRAD[4]="-0.002385398691"/6
#>> 5
#>> 6
#>> 8
#> POTNUC="126.485081516271"/6
#> SEWARD_MLTPL1X="1.469459451190"/5
#> SEWARD_KINETIC="15.891117223253"/5
#> SEWARD_ATTRACT="-41.457866152258"/5
#>> 9
#> SCF_ITER="5"/8
#> E_SCF="-154.273881923012"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="0.0"/5
#> MLTPL__2[0]="-0.422026843346"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="-0.422026843346"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="0.844053686693"/5
#>> 10
#> GRAD[0]="0.001443608857"/6
#> GRAD[1]="0.001443608857"/6
#> GRAD[2]="-0.000130982665"/6
#> GRAD[3]="-0.000130982665"/6
#> GRAD[4]="-0.000001344077"/6
#>> 11
#>> 12
#>> 14
#> POTNUC="126.566094677377"/6
#> SEWARD_MLTPL1X="1.467909227349"/5
#> SEWARD_KINETIC="15.891117084320"/5
#> SEWARD_ATTRACT="-41.464102733309"/5
#>> 15
#> SCF_ITER="5"/8
#> E_SCF="-154.273890651896"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="0.0"/5
#> MLTPL__2[0]="-0.419984715037"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="-0.419984715037"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="0.839969430073"/5
#>> 16
#> GRAD[0]="-0.000009996101"/6
#> GRAD[1]="-0.000009996101"/6
#> GRAD[2]="0.000025618775"/6
#> GRAD[3]="0.000025618775"/6
#> GRAD[4]="0.000007699437"/6
#>> 17
#> GEO_ITER="3"/8
#>> 18
>>EOF
|
