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|
*-------------------------------------------------------------------------------
* Molecule: CH3 radical
* Basis: cc-pVDZ
* Symmetry: C2v
* Features tested: SEWARD(RICD),SCF(DFT),ALASKA,SLAPAF
* Responsible person: M.G. Delcey 130823
* Comments: RI-UDFT Geometry optimization
*-------------------------------------------------------------------------------
>> export MOLCAS_NOCHECK=NQ_DENSITY
&GATEWAY
Title
CH3 radical
Coord
4
Bohr
C -0.003843 -0.000003 2.801520
H1 2.056830 -0.000000 2.803548
H2 -1.034220 -1.784587 2.801321
H3 -1.034194 1.784590 2.799763
Group
Nosym
Basis
cc-pVDZ
RICD
>>>>>>>>>>>>>>>>>>> DO while <<<<<<<<<<<<<<<<<<<<
&SEWARD
*-------------------------------------------------------------------------------
&SCF
UHF
KSDFT
B3LYP
THRESHOLDS
5.0d-11, 1.0d-5, 1.5d-5, 0.2d-4
*-------------------------------------------------------------------------------
&SLAPAF
>>>>>>>>>>>>> ENDDO <<<<<<<<<<<<<<<<<<<<<<<<<<<<<
*-------------------------------------------------------------------------------
>>FILE checkfile
* This file is autogenerated:
* Molcas version 22.06-345-gc88cad044
* Linux lucifer 5.15.0-52-generic #58~20.04.1-Ubuntu SMP Thu Oct 13 13:09:46 UTC 2022 x86_64 x86_64 x86_64 GNU/Linux
* Tue Nov 1 22:37:54 2022
*
#>> 1
#> POTNUC="9.575509691095"/12
#>> 2
#> POTNUC="9.575509691095"/6
#> SEWARD_MLTPL1X="-0.003843000000"/5
#> SEWARD_KINETIC="16.052757759106"/5
#> SEWARD_ATTRACT="-35.442878432133"/5
#>> 3
#> SCF_ITER="10"/8
#> E_SCF="-39.839094694587"/4
#> DFT_ENERGY="-5.246951155450"/6
#> MLTPL__0="-0.000000000000"/2
#> MLTPL__1[0]="-0.000000971559"/2
#> MLTPL__1[1]="0.000000956935"/2
#> MLTPL__1[2]="0.000009869326"/2
#> MLTPL__2[0]="0.587042713673"/2
#> MLTPL__2[1]="0.000009712310"/2
#> MLTPL__2[2]="0.001712572176"/2
#> MLTPL__2[3]="0.586936768099"/2
#> MLTPL__2[4]="-0.000768670184"/2
#> MLTPL__2[5]="-1.173979481772"/2
#>> 4
#> GRAD[0]="0.000005198069"/6
#> GRAD[1]="-0.000006115328"/6
#> GRAD[2]="-0.000000475639"/6
#> GRAD[3]="-0.000192775195"/6
#> GRAD[4]="0.000002526863"/6
#> GRAD[5]="-0.000000027582"/6
#> GRAD[6]="0.000094035004"/6
#> GRAD[7]="0.000169430884"/6
#> GRAD[8]="0.000000178055"/6
#> GRAD[9]="0.000093542122"/6
#> GRAD[10]="-0.000165842419"/6
#> GRAD[11]="0.000000325166"/6
#>> 5
#> GEO_ITER="1"/8
#> POTNUC="9.573648506536"/6
#> SEWARD_MLTPL1X="-0.003857384777"/5
#> SEWARD_KINETIC="16.052757759106"/5
#> SEWARD_ATTRACT="-35.442595464084"/5
#> SCF_ITER="5"/8
#> E_SCF="-39.839094595652"/4
#> DFT_ENERGY="-5.246770128729"/6
#> MLTPL__0="-0.000000000000"/2
#> MLTPL__1[0]="0.000001055918"/2
#> MLTPL__1[1]="-0.000000423413"/2
#> MLTPL__1[2]="-0.000006421558"/2
#> MLTPL__2[0]="0.587187611513"/2
#> MLTPL__2[1]="-0.000021550059"/2
#> MLTPL__2[2]="0.001713125251"/2
#> MLTPL__2[3]="0.587201532746"/2
#> MLTPL__2[4]="-0.000768995414"/2
#> MLTPL__2[5]="-1.174389144258"/2
#>> 6
#>> 7
>>EOF
|
