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|
*-------------------------------------------------------------------------------
* Molecule:
* Basis: def-SV(P)
* Symmetry: ..
* Features tested: RI options
* Responsible person: R. Lindh, 070125
* Comments:
*-------------------------------------------------------------------------------
&SEWARD &END
Title
ethane, def-SV(P)
Symmetry
x
Basis set
C.def-SV(P)....
C1 .00000000000000 .00000000000000 1.43853872219802
C2 .00000000000000 .00000000000000 -1.43853872219802
End of basis
Basis set
H.def-SV(P)....
H1 -1.66325715555122 .96028196648907 2.18760288216581
H2 .00000000000000 -1.92056393297814 2.18760288216581
H3 .00000000000000 1.92056393297814 -2.18760288216581
H4 1.66325715555122 -.96028196648907 -2.18760288216581
End of basis
RIJ
End of input
*----------------------------------------------------------------------------
&SCF &END
Title
ethane
ITERATIONS
50
Occupation
7 2
KSDFT
SVWN5
ChoInput
Algo
3
EndChoInput
End of input
&SEWARD &END
Title
ethane, def-SV(P)
Symmetry
x
Basis set
C.def-SV(P)....
C1 .00000000000000 .00000000000000 1.43853872219802
C2 .00000000000000 .00000000000000 -1.43853872219802
End of basis
Basis set
H.def-SV(P)....
H1 -1.66325715555122 .96028196648907 2.18760288216581
H2 .00000000000000 -1.92056393297814 2.18760288216581
H3 .00000000000000 1.92056393297814 -2.18760288216581
H4 1.66325715555122 -.96028196648907 -2.18760288216581
End of basis
RIJ
FOOC
End of input
*----------------------------------------------------------------------------
&SCF &END
Title
ethane
ITERATIONS
50
Occupation
7 2
KSDFT
SVWN5
ChoInput
Algo
3
EndChoInput
End of input
>>FILE checkfile
* This file is autogenerated:
* Molcas version 21.10-943-g4c2682958
* Linux lucifer 5.13.0-27-generic #29~20.04.1-Ubuntu SMP Fri Jan 14 00:32:30 UTC 2022 x86_64 x86_64 x86_64 GNU/Linux
* Sat Feb 5 17:07:33 2022
*
#>> 1
#> POTNUC="42.323955330068"/12
#> SEWARD_MLTPL1X="0.091823661156"/5
#> SEWARD_KINETIC="16.088393843758"/5
#> SEWARD_ATTRACT="-38.295950749043"/5
#>> 2
#> SCF_ITER="12"/8
#> E_SCF="-78.965115039399"/4
#> DFT_ENERGY="-12.252086432405"/6
#> NQ_DENSITY="17.999977742087"/8
#> MLTPL__0="-0.000000000000"/2
#> MLTPL__1[0]="0.0"/2
#> MLTPL__1[1]="0.000000000013"/2
#> MLTPL__1[2]="-0.000000000002"/2
#> MLTPL__2[0]="0.239967045581"/2
#> MLTPL__2[1]="0.0"/2
#> MLTPL__2[2]="0.0"/2
#> MLTPL__2[3]="0.239946560862"/2
#> MLTPL__2[4]="0.000059833941"/2
#> MLTPL__2[5]="-0.479913606443"/2
#>> 3
#> POTNUC="42.323955330068"/12
#> SEWARD_MLTPL1X="0.091823661156"/5
#> SEWARD_KINETIC="16.088393843758"/5
#> SEWARD_ATTRACT="-38.295950749043"/5
#>> 4
#> SCF_ITER="2"/8
#> E_SCF="-78.965115039430"/4
#> DFT_ENERGY="-12.252082303933"/6
#> NQ_DENSITY="17.999977742044"/8
#> MLTPL__0="-0.000000000000"/2
#> MLTPL__1[0]="0.0"/2
#> MLTPL__1[1]="0.000000000012"/2
#> MLTPL__1[2]="-0.000000000002"/2
#> MLTPL__2[0]="0.239965559144"/2
#> MLTPL__2[1]="0.0"/2
#> MLTPL__2[2]="0.0"/2
#> MLTPL__2[3]="0.239947209537"/2
#> MLTPL__2[4]="0.000056804902"/2
#> MLTPL__2[5]="-0.479912768681"/2
>>EOF
|
