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&SEWARD &END
Title
allyl radical
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
NoCD
End of Input
&SCF &END
Title
allyl radical
UHF
Occupied
6 1 4 1
6 1 4 0
End of Input
&SCF &END
Title
allyl radical
UHF
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="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="-116.430992571164"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="-0.002712265537"/5
#> MLTPL__2[0]="1.455205859510"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="-3.454350044159"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="1.999144184648"/5
#>> 3
#> SCF_ITER="2"/8
#> E_SCF="-116.430992571192"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="-0.002713088519"/5
#> MLTPL__2[0]="1.455206461712"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="-3.454344151501"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="1.999137689789"/5
>>EOF
|
