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&SEWARD &END
NoCD
Title
Chlorine calculation
*cc-pVDZ: -499.11785320
*ANO-R: -498.74033459 (Non-relativistic)
*ANO-R: -500.57438714 (relativistic)
Basis set
Cl.cc-pVDZ.....
CL 0.0014527552 0.0000000000 -1.0552391037
End of Basis
Basis set
C.cc-pVDZ.....
C -0.0032071599 0.0000000000 2.3295350780
End of Basis
Basis set
H.cc-pVDZ.....
H1 1.9290708147 0.0000000000 2.9615331954
H2 -0.9706452266 -1.6741542337 2.9575416307
H5 -0.9706452266 1.6741542337 2.9575416307
End of Basis
Grid input
Lobatto
NoRo
RQUAD
LOG3
Crowding
3.0
End of Grid
End of input
&SCF &END
Title
CH3Cl
Occupation
13
KSDFT
LDA5
End of Input
>>FILE checkfile
* This file is autogenerated:
* Molcas version 21.02-1119-gde6a49c4e
* 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
* Thu May 13 20:23:52 2021
*
#>> 1
#> POTNUC="51.331676100400"/12
#> SEWARD_MLTPL1X="0.001452755200"/5
#> SEWARD_KINETIC="137.133716238716"/5
#> SEWARD_ATTRACT="-283.957026919485"/5
#>> 2
#> SCF_ITER="11"/8
#> E_SCF="-498.228778558929"/8
#> DFT_ENERGY="-32.889115753107"/6
#> NQ_DENSITY="26.000043252799"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="-0.001023952193"/5
#> MLTPL__1[1]="-0.000000000099"/5
#> MLTPL__1[2]="0.746794435781"/5
#> MLTPL__2[0]="-0.776216794912"/5
#> MLTPL__2[1]="-0.000000000043"/5
#> MLTPL__2[2]="-0.003193036235"/5
#> MLTPL__2[3]="-0.776202433563"/5
#> MLTPL__2[4]="-0.000000000087"/5
#> MLTPL__2[5]="1.552419228476"/5
>>EOF
|
