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*-------------------------------------------------------------------------------
* Molecule: Allyl radical (C3H5)
* Basis: ANO-S
* Symmetry: Yes
* Features tested: SEWARD , SCF, RASSCF, ALASKA
* Responsible person: ?
* Comments:
*-------------------------------------------------------------------------------
&SEWARD &END
Title
Allyl radical
Symmetry
Y X
SDipole
Basis Set
C.ANO-S...3s2p1d.
C1 .0000000000 .0000000000 .8365179237
C2 .0000000000 2.3319859448 -.3908636800
End of Basis
Basis set
H.ANO-S...2s1p.
H1C1 .0000000000 .0000000000 2.8864258663
H1C2 .0000000000 2.4428983117 -2.4290394525
H2C2 .0000000000 4.0785183068 .6609169531
End of Basis
NoCD
End of Input
&SCF &END
Title
Allyl radical
Occupied
6 4 1 1
Iterations
40
End of Input
&RASSCF &END
Title
Allyl radical
Symmetry
4
Spin
2
Nactel
3 0 0
Inactive Orbitals
6 4 0 0
Ras2 Orbitals
0 0 2 1
LumOrb
Iter
50,25
CIMX
20
End of Input
&ALASKA &END
End of input
>>FILE checkfile
* This file is autogenerated:
* Molcas version 20.10-241-g70ed4f8b
* Linux otis 4.15.0-1073-oem #83-Ubuntu SMP Mon Feb 17 11:21:18 UTC 2020 x86_64 x86_64 x86_64 GNU/Linux
* Fri Nov 27 18:32:27 2020
*
#>> 1
#> POTNUC="64.705037324464"/12
#> SEWARD_MLTPL1X="0.076503786461"/5
#> SEWARD_KINETIC="16.053520259070"/5
#> SEWARD_ATTRACT="-40.009555334460"/5
#>> 2
#> SCF_ITER="11"/8
#> E_SCF="-116.440109143062"/8
#> MLTPL__0="-1.000000000000"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="0.377188055487"/5
#> MLTPL__2[0]="-2.162968790142"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="-4.861753676301"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="7.024722466444"/5
#>> 3
#> RASSCF_ITER="9"/8
#> E_RASSCF="-116.504672459872"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="0.003896580649"/5
#> MLTPL__2[0]="-3.634387964147"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="1.598195890629"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="2.036192073517"/5
#>> 4
#> GRAD[0]="-0.000237669561"/6
#> GRAD[1]="0.000650181434"/6
#> GRAD[2]="-0.000528799773"/6
#> GRAD[3]="-0.000228348434"/6
#> GRAD[4]="-0.000255418357"/6
#> GRAD[5]="0.001040074292"/6
#> GRAD[6]="-0.000558276070"/6
#> GRAD[7]="-0.000278265522"/6
>>EOF
|
