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|
*-------------------------------------------------------------------------------
* Molecule:
* Basis: def-SV(P)
* Symmetry: ..
* Features tested: RI options
* Responsible person: R. Lindh, 070125
* Comments:
*-------------------------------------------------------------------------------
&SEWARD &END
Title
ethine, def-SV(P)
Symmetry
z
Basis set
C.def-SV(P)....
c .00000000000000 .00000000000000 1.12460820684763
End of basis
Basis set
H.def-SV(P)....
h .00000000000000 .00000000000000 3.13880190398645
End of basis
RIJ
End of input
*----------------------------------------------------------------------------
&SCF &END
Title
ethine
ITERATIONS
20
Occupation
5 2
KSDFT
SVWN5
ChoInput
Algo
3
EndChoInput
End of input
&SEWARD &END
Title
ethine, def-SV(P)
Symmetry
z
Basis set
C.def-SV(P)....
c .00000000000000 .00000000000000 1.12460820684763
End of basis
Basis set
H.def-SV(P)....
h .00000000000000 .00000000000000 3.13880190398645
End of basis
RIJ
FOOC
End of input
*----------------------------------------------------------------------------
&SCF &END
Title
ethine
ITERATIONS
20
Occupation
5 2
KSDFT
SVWN5
ChoInput
Algo
3
EndChoInput
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 18:01:51 2020
*
#>> 1
#> POTNUC="24.937237826143"/12
#> SEWARD_MLTPL1X="0.0"/5
#> SEWARD_KINETIC="16.087761126961"/5
#> SEWARD_ATTRACT="-37.423004292499"/5
#>> 2
#> SCF_ITER="8"/8
#> E_SCF="-76.524579367745"/4
#> DFT_ENERGY="-10.739590734037"/6
#> NQ_DENSITY="14.000002062837"/8
#> MLTPL__0="-0.000000000000"/2
#> MLTPL__1[0]="0.000000000002"/2
#> MLTPL__1[1]="0.000000000001"/2
#> MLTPL__1[2]="0.0"/2
#> MLTPL__2[0]="-2.333258757370"/2
#> MLTPL__2[1]="0.000000000000"/2
#> MLTPL__2[2]="0.0"/2
#> MLTPL__2[3]="-2.333258757370"/2
#> MLTPL__2[4]="0.0"/2
#> MLTPL__2[5]="4.666517514740"/2
#>> 3
#> POTNUC="24.937237826143"/12
#> SEWARD_MLTPL1X="0.0"/5
#> SEWARD_KINETIC="16.087761126961"/5
#> SEWARD_ATTRACT="-37.423004292499"/5
#>> 4
#> SCF_ITER="2"/8
#> E_SCF="-76.524579367748"/4
#> DFT_ENERGY="-10.739590407759"/6
#> NQ_DENSITY="14.000002062837"/8
#> MLTPL__0="-0.000000000000"/2
#> MLTPL__1[0]="0.000000000002"/2
#> MLTPL__1[1]="0.000000000001"/2
#> MLTPL__1[2]="0.0"/2
#> MLTPL__2[0]="-2.333258982307"/2
#> MLTPL__2[1]="0.000000000000"/2
#> MLTPL__2[2]="0.0"/2
#> MLTPL__2[3]="-2.333258982307"/2
#> MLTPL__2[4]="0.0"/2
#> MLTPL__2[5]="4.666517964614"/2
>>EOF
|
