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*-------------------------------------------------------------------------------
* Molecule: Allyl radical (C3H5)
* Basis: ANO-S...C(3s2p)/H(2s)
* Symmetry: C2v
* Features tested: Cholesky decomposition (seward),
* Unrestricted SCF,
* Unrestricted DFT (with Aufbau).
* Responsible person: F. Aquilante 050927
* Comments: the first SCF input runs with the default algorithm,
* which at the present moment is set to 3
*-------------------------------------------------------------------------------
&SEWARD &END
Title
allyl radical
Cholesky
ThrCholesky
1.0d-8
Symmetry
y x
Basis Set
H.ano-s.Pierloot.7s3p.2s.
H1 0.0000000000 0.0000000000 2.8689438275
H2 4.0584300561 0.0000000000 0.6599534146
H3 2.4301055327 0.0000000000 -2.4200741280
End of Basis
Basis Set
C.ano-s.Pierloot.10s6p3d.3s2p.
C1 0.0000000000 0.0000000000 0.8264578923
C2 2.3172440409 0.0000000000 -0.3858791960
End of Basis
End of Input
&SCF &END
Title
allyl radical
ChoInput
NoDeco
Algo
3
EndChoInput
UHF
Occupied
6 1 4 1
6 1 4 0
End of Input
&SCF &END
Title
allyl radical
UHF
KSDFT
blyp
End of Input
>>FILE checkfile
* This file is autogenerated:
* Molcas version 22.06-201-g23546b3e6
* Linux lucifer 5.15.0-46-generic #49~20.04.1-Ubuntu SMP Thu Aug 4 19:15:44 UTC 2022 x86_64 x86_64 x86_64 GNU/Linux
* Wed Sep 14 20:44:49 2022
*
#>> 1
#> POTNUC="65.090207200274"/12
#> SEWARD_MLTPL1X="0.310916396680"/5
#> SEWARD_KINETIC="0.588103730668"/5
#> SEWARD_ATTRACT="-7.673661756136"/5
#>> 2
#> SCF_ITER="13"/8
#> E_SCF="-116.430992516200"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="-0.002712194534"/5
#> MLTPL__2[0]="1.455208025033"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="-3.454354271274"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="1.999146246241"/5
#>> 3
#> SCF_ITER="10"/8
#> E_SCF="-117.176927623357"/8
#> DFT_ENERGY="-18.002902820948"/6
#> NQ_DENSITY="22.999979972353"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="0.019494967426"/5
#> MLTPL__2[0]="1.519075272035"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="-3.636233033753"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="2.117157761717"/5
>>EOF
|
