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*-------------------------------------------------------------------------------
* Molecule: Complex Methanol + Water
* Basis: ANO-DK3
* Symmetry: Yes
* Features tested: SEWARD(ZMAT) , SCF, RASSCF, ALASKA
* Responsible person: Giovanni Ghigo (GG)
* Comments: Test for ZMAT in SEWARD. DK-3 basis set & Solvent also included
*-------------------------------------------------------------------------------
&SEWARD &END
Symmetry
Y
XBAS
C.ANO-DK3...2s1p.
O.ANO-DK3...2s1p.
H.ANO-DK3...1s.
End of basis
ZMAT
C1
O2 1 1.3350
H3 1 1.0890 2 120.000
H4 1 1.0890 2 120.000 3 -120.
H6 2 1.0890 1 109.471 3 180.
End of z-matrix
Basis set
O.ANO-DK3...2s1p.
O -2.828427 0.000000 2.335000 / Angstrom
End of basis
Basis set
H.ANO-DK3...1s.
H -2.748759 0.819593 2.808729 / Angstrom
End of basis
RF-Input
PCM-Model
Solvent
WATER
End of RF input
NoCD
End of input
&SCF &END
End of input
&RASSCF &END
INACtive
10 3
RAS2
2 0
End of input
&ALASKA &END
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
#> SEWARD_MLTPL1X="0.0"/5
#> SEWARD_KINETIC="67687.230000000025"/5
#> SEWARD_ATTRACT="-2040.210875404935"/5
#> POTNUC="79.060743353322"/12
#> SEWARD_MLTPL1X="0.0"/5
#> SEWARD_KINETIC="16.108580989648"/5
#> SEWARD_ATTRACT="-40.357700818787"/5
#>> 2
#> SCF_ITER="9"/8
#> E_SCF="-190.852057656166"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="-0.818086564724"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="0.673746505217"/5
#> MLTPL__2[0]="-6.023785377006"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="-5.712397118565"/5
#> MLTPL__2[3]="0.302598569238"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="5.721186807768"/5
#>> 3
#> RASSCF_ITER="14"/8
#> E_RASSCF="-190.872475167378"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="-0.739181458110"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="0.608155539060"/5
#> MLTPL__2[0]="-5.942200313150"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="-5.769271396090"/5
#> MLTPL__2[3]="0.210780599276"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="5.731419713874"/5
#>> 4
#> GRAD[0]="0.009546481472"/6
#> GRAD[1]="0.085091358037"/6
#> GRAD[2]="0.003383176330"/6
#> GRAD[3]="-0.164511791041"/6
#> GRAD[4]="-0.082414627880"/6
#> GRAD[5]="0.019935329224"/6
#> GRAD[6]="0.040153598979"/6
#> GRAD[7]="-0.070774980596"/6
#> GRAD[8]="0.027544172119"/6
#> GRAD[9]="-0.008723654437"/6
#> GRAD[10]="0.005767492377"/6
#> GRAD[11]="0.014631345464"/6
#> GRAD[12]="0.131206498113"/6
#> GRAD[13]="-0.008481533820"/6
#> GRAD[14]="-0.084818754981"/6
#> GRAD[15]="-0.066807138629"/6
>>EOF
|
