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*-------------------------------------------------------------------------------
* Molecule: H2O
* Basis: ano-s 3s2p1d/2s1p
* Symmetry: C2v
* Features tested: SEW(inline),SCF,RASSCF,CASPT2,CASPT2_GRAD,SLAPAF
* Responsible person: Roland Lindh, 2014-11-18
* Comments: Geometry optimization with CASPT2_GRAD and redundant Cartesians
*-------------------------------------------------------------------------------
&Gateway
Symmetry
x y
Basis set
H.ANO-L-MB
H1 -0.93485 0.00000 -0.54410 angstrom
End of basis
Basis set
O.ANO-L-MB
O 0.00000 0.00000 0.14286 angstrom
End of basis
NoCD
>>>>>>>>>>>>>>>>>>> DO while <<<<<<<<<<<<<<<<<<<<
&SEWARD
*-------------------------------------------------------------------------------
>>>>>>>>>>> if ( iter = 1 ) <<<<<<<<<<<<<<
&SCF &END
Title
Water
OCCUPIED
3 1 1 0
End of Input
>>>>>>>>> endif <<<<<<<<<<<<<<<<<<<<<<<<
*-------------------------------------------------------------------------------
&RASSCF &END
Title
water
NACTEL
8 0 0
Inactive
1 0 0 0
Ras2
3 2 1 0
Symmetry
1
Spin
1
ITER
100 100
FileOrb
SCFORB
End of Input
&Alaska
*-------------------------------------------------------------------------------
&SLAPAF
Iterations
10
Cartesian
Redundant
>>>>>>>>>>>>> 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="7.581322709435"/12
#>> 2
#> POTNUC="7.581322709435"/6
#> SEWARD_MLTPL1X="-1.766610468805"/5
#> SEWARD_KINETIC="0.611034300233"/5
#> SEWARD_ATTRACT="-6.082001333524"/5
#>> 3
#> SCF_ITER="11"/8
#> E_SCF="-75.930612356816"/8
#> MLTPL__0="0.0"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="-0.796537485040"/5
#> MLTPL__2[0]="1.826212153545"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="-1.748377963948"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="-0.077834189597"/5
#>> 4
#> RASSCF_ITER="4"/8
#> E_RASSCF="-75.999457948814"/8
#> MLTPL__0="0.0"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="-0.706462365283"/5
#> MLTPL__2[0]="1.635183931017"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="-1.590497613089"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="-0.044686317928"/5
#>> 5
#> GRAD[0]="-0.041140435347"/6
#> GRAD[1]="-0.014221925243"/6
#> GRAD[2]="0.028443850486"/6
#>> 6
#>> 8
#> POTNUC="7.900721971528"/6
#> SEWARD_MLTPL1X="-1.565544703705"/5
#> SEWARD_KINETIC="0.621725058331"/5
#> SEWARD_ATTRACT="-6.592375343447"/5
#>> 9
#> RASSCF_ITER="4"/8
#> E_RASSCF="-76.006039160376"/8
#> MLTPL__0="0.0"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="-0.782633842382"/5
#> MLTPL__2[0]="1.073804244423"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="-1.458991689284"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="0.385187444861"/5
#>> 10
#> GRAD[0]="-0.008211110318"/6
#> GRAD[1]="-0.016418604896"/6
#> GRAD[2]="0.032837209791"/6
#>> 11
#>> 13
#> POTNUC="8.119525116601"/6
#> SEWARD_MLTPL1X="-1.566733485869"/5
#> SEWARD_KINETIC="0.621640607367"/5
#> SEWARD_ATTRACT="-6.715381282718"/5
#>> 14
#> RASSCF_ITER="4"/8
#> E_RASSCF="-76.007812483917"/8
#> MLTPL__0="0.0"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="-0.781473600688"/5
#> MLTPL__2[0]="1.208966911590"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="-1.440285339567"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="0.231318427977"/5
#>> 15
#> GRAD[0]="0.000117075074"/6
#> GRAD[1]="-0.002853255713"/6
#> GRAD[2]="0.005706511426"/6
#>> 16
#>> 18
#> POTNUC="8.146419721665"/6
#> SEWARD_MLTPL1X="-1.577366106718"/5
#> SEWARD_KINETIC="0.620898189833"/5
#> SEWARD_ATTRACT="-6.710800905927"/5
#>> 19
#> RASSCF_ITER="4"/8
#> E_RASSCF="-76.007886761973"/8
#> MLTPL__0="0.0"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="-0.776851817676"/5
#> MLTPL__2[0]="1.266889965180"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="-1.443877954564"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="0.176987989384"/5
#>> 20
#> GRAD[0]="-0.000059296692"/6
#> GRAD[1]="-0.000146540691"/6
#> GRAD[2]="0.000293081381"/6
#>> 21
#> GEO_ITER="4"/8
#> POTNUC="8.148512319764"/6
#> SEWARD_MLTPL1X="-1.577550460488"/5
#> SEWARD_KINETIC="0.620885520578"/5
#> SEWARD_ATTRACT="-6.711641528582"/5
#> RASSCF_ITER="4"/8
#> E_RASSCF="-76.007886907859"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="-0.776741606089"/5
#> MLTPL__2[0]="1.268900457951"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="-1.443816023050"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="0.174915565099"/5
#>> 22
>>EOF
|
