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*-------------------------------------------------------------------------------
* Molecule: Methyl radical (CH3)
* Basis: ANO-S, DZP
* Symmetry: Cs
* Features tested: SCF(UHF), DFT, Integral-direct
* Responsible person: Roland Lindh 161218
* Comments:
*-------------------------------------------------------------------------------
&SEWARD
Title=CH3 radical
Symmetry=y
Basis set
C.cc-pVDZ.....
C -0.0038458905 0.0000000000 2.8015161928
End of Basis
Basis set
H.cc-pVDZ.....
H1 2.0738473919 -0.0000000000 2.8035654722
H2 -1.0427160672 -1.7993232371 2.8013207296
End of Basis
Direct
End of input
*-------------------------------------------------------------------------------
&SCF
UHF
>>COPY $Project.UhfOrb UHF.ScfOrb
*-------------------------------------------------------------------------------
&SCF
UHF
FILEORB
UHF.ScfOrb
KSDFT=BLYP
>>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 18:01:51 2020
*
#>> 1
#> POTNUC="9.497089232227"/12
#> SEWARD_MLTPL1X="-0.003845890500"/5
#> SEWARD_KINETIC="16.052757759106"/5
#> SEWARD_ATTRACT="-35.430955651399"/5
#>> 2
#> SCF_ITER="15"/8
#> E_SCF="-39.563125269535"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="-0.000001482730"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="0.000224738296"/5
#> MLTPL__2[0]="0.619278369909"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.001338047728"/5
#> MLTPL__2[3]="0.619172478343"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="-1.238450848252"/5
#>> 3
#> SCF_ITER="8"/8
#> E_SCF="-39.805170641749"/8
#> DFT_ENERGY="-6.443895448457"/6
#> NQ_DENSITY="8.999997837006"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="-0.000005066258"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="0.000218064208"/5
#> MLTPL__2[0]="0.571262107632"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.001234338069"/5
#> MLTPL__2[3]="0.571191021896"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="-1.142453129527"/5
>>EOF
|
