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|
*-------------------------------------------------------------------------------
* Molecule: Acrolein
* Basis: 6-31G
* Symmetry: C1
* Features tested: Singlet-triplet crossing optimization (with SCF)
* Responsible person: I. Fdez. Galván
* Comments:
*-------------------------------------------------------------------------------
>>> EXPORT MOLCAS_REDUCE_PRT=NO
>>> EXPORT MOLCAS_NOCHECK=MLTPL,GRAD
>>> FILE acrolein.xyz
8
C 1.92805713 0.13820143 -0.00888977
C 0.56834288 -0.40171126 -0.04765567
C -0.57989822 0.38903050 0.02925599
O -1.75311417 -0.12039531 0.02545428
H 2.18255105 0.95266211 0.64267718
H 2.69210888 -0.26376440 -0.64574042
H -0.48575502 1.46107289 0.09981254
H 0.43021747 -1.46459595 -0.13342413
>> EOF
>> COPY acrolein.xyz .
&GATEWAY
Coord=acrolein.xyz
Basis=6-31G
Group=NoSym
Constraints
a = EDiff
Value
a = 0.0
End of constraints
NoCD
>>> COPY $Project.RunFile $Project.Singlet.RunFile
>>> COPY $Project.RunFile $Project.Triplet.RunFile
>>> DoWhile
>>> EXPORT SubProject=.Triplet
&SEWARD
>>> COPY $Project$SubProject.GssOrb $Project.GssOrb
&SCF
UHF
OCCU=16;14
Thresholds=1.0d-10, 1.0d-5, 1.5d-5, 0.2d-4
&ALASKA
Cutoff=1.0D-11
>>> EXPORT SubProject=.Singlet
&SEWARD
>>> COPY $Project$SubProject.GssOrb $Project.GssOrb
&SCF
UHF
OCCU=15;15
Thresholds=1.0d-10, 1.0d-5, 1.5d-5, 0.2d-4
&ALASKA
Cutoff=1.0D-11
>>> COPY $Project.Singlet.RunFile $Project.RunFile
>>> COPY $Project.Triplet.RunFile $Project.RunFile2
>>> EXPORT SubProject=
&SLAPAF
Thrshld=5.0D-6 3.0D-4
MaxStep=0.10
>>> COPY $Project.RunFile $Project.Singlet.RunFile
>>> COPY $Project.RunFile2 $Project.Triplet.RunFile
>>> 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="100.979215097536"/12
#>> 2
#> POTNUC="100.979215097536"/6
#> SEWARD_MLTPL1X="3.643499930804"/5
#> SEWARD_KINETIC="16.207567973450"/5
#> SEWARD_ATTRACT="-40.148043909308"/5
#>> 3
#> SCF_ITER="24"/8
#> E_SCF="-190.621527373202"/8
#>> 4
#>> 5
#> POTNUC="100.979215097536"/6
#> SEWARD_MLTPL1X="3.643499930804"/5
#> SEWARD_KINETIC="16.207567973450"/5
#> SEWARD_ATTRACT="-40.148043909308"/5
#>> 6
#> SCF_ITER="17"/8
#> E_SCF="-190.621406491115"/8
#>> 7
#>> 8
#>> 10
#> POTNUC="100.966827146476"/6
#> SEWARD_MLTPL1X="3.642986495749"/5
#> SEWARD_KINETIC="16.207567973450"/5
#> SEWARD_ATTRACT="-40.147462677612"/5
#>> 11
#> SCF_ITER="13"/8
#> E_SCF="-190.621511730203"/8
#>> 12
#>> 13
#> POTNUC="100.966827146476"/6
#> SEWARD_MLTPL1X="3.642986495749"/5
#> SEWARD_KINETIC="16.207567973450"/5
#> SEWARD_ATTRACT="-40.147462677612"/5
#>> 14
#> SCF_ITER="9"/8
#> E_SCF="-190.621507652807"/8
#>> 15
#>> 16
#>> 18
#> POTNUC="100.959297574814"/6
#> SEWARD_MLTPL1X="3.642499410423"/5
#> SEWARD_KINETIC="16.207567973450"/5
#> SEWARD_ATTRACT="-40.147274473629"/5
#>> 19
#> SCF_ITER="13"/8
#> E_SCF="-190.621511604895"/8
#>> 20
#>> 21
#> POTNUC="100.959297574814"/6
#> SEWARD_MLTPL1X="3.642499410423"/5
#> SEWARD_KINETIC="16.207567973450"/5
#> SEWARD_ATTRACT="-40.147274473629"/5
#>> 22
#> SCF_ITER="10"/8
#> E_SCF="-190.621510406543"/8
#>> 23
#>> 24
#> GEO_ITER="3"/8
#> POTNUC="100.963807159733"/6
#> SEWARD_MLTPL1X="3.642899815882"/5
#> SEWARD_KINETIC="16.207567973450"/5
#> SEWARD_ATTRACT="-40.147442706330"/5
#> SCF_ITER="9"/8
#> E_SCF="-190.621512187150"/8
#>> 25
>>EOF
|
