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*-------------------------------------------------------------------------------
* Molecule: Methyl radical (CH3)
* Basis: ANO-S, DZP
* Symmetry: C1
* Features tested: SCF(UHF), DFT, Integral-Direct
* Responsible person: Roland Lindh 161218
* Comments:
*-------------------------------------------------------------------------------
&SEWARD
Title
CH3 radical
Basis set
C.cc-pVDZ.....
C -0.0038458905 0.0000068621 2.8015161928
End of Basis
Basis set
H.cc-pVDZ.....
H1 2.0738473919 -0.0000163143 2.8035654722
H2 -1.0427160672 -1.7993232371 2.8013207296
H5 -1.0427122325 1.7993326893 2.7997491403
End of Basis
Direct
*-------------------------------------------------------------------------------
&SCF
UHF
>>COPY $Project.UhfOrb UHF.ScfOrb
*-------------------------------------------------------------------------------
&SCF
UHF
FILEORB
UHF.ScfOrb
KSDFT
BLYP
>>FILE checkfile
* This file is autogenerated:
* Molcas version 23.02-249-g27432d173
* Linux lucifer 5.15.0-69-generic #76~20.04.1-Ubuntu SMP Mon Mar 20 15:54:19 UTC 2023 x86_64 x86_64 x86_64 GNU/Linux
* Tue Apr 18 12:38:08 2023
*
#>> 1
#> POTNUC="9.497078520819"/12
#> SEWARD_MLTPL1X="-0.003845890500"/5
#> SEWARD_KINETIC="16.052757759106"/5
#> SEWARD_ATTRACT="-35.430954027347"/5
#>> 2
#> SCF_ITER="11"/8
#> E_SCF="-39.563125178326"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="-0.000000898844"/5
#> MLTPL__1[1]="-0.000000388178"/5
#> MLTPL__1[2]="0.000011761389"/5
#> MLTPL__2[0]="0.619268124626"/5
#> MLTPL__2[1]="-0.000025264927"/5
#> MLTPL__2[2]="0.001806446035"/5
#> MLTPL__2[3]="0.619179643334"/5
#> MLTPL__2[4]="-0.000811282474"/5
#> MLTPL__2[5]="-1.238447767960"/5
#>> 3
#> SCF_ITER="8"/8
#> E_SCF="-39.805170881292"/8
#> DFT_ENERGY="-6.443894184894"/6
#> NQ_DENSITY="8.999998029590"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="-0.000000868429"/5
#> MLTPL__1[1]="-0.000000708672"/5
#> MLTPL__1[2]="0.000011412072"/5
#> MLTPL__2[0]="0.571282480932"/5
#> MLTPL__2[1]="-0.000010576046"/5
#> MLTPL__2[2]="0.001666452634"/5
#> MLTPL__2[3]="0.571189686568"/5
#> MLTPL__2[4]="-0.000748396703"/5
#> MLTPL__2[5]="-1.142472167500"/5
>>EOF
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