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|
*-------------------------------------------------------------------------------
* Molecule:
* Basis: def-SV(P)
* Symmetry: ..
* Features tested: RI options
* Responsible person: R. Lindh, 070125
* Comments:
*-------------------------------------------------------------------------------
&SEWARD &END
Title
Benzene, def-SV(P)
Symmetry
x y z
Basis set
C.def-SV(P)....
C1 -2.27353301545501 -1.31262489848445 0.00000000000000
C2 0.00000000000000 2.62524979696891 0.00000000000000
* C1 -2.29959 -1.32767 0.00000
* C2 0.00000 2.65533 0.00000
End of basis
Basis set
H.def-SV(P)....
H1 -4.03777188872899 -2.33120868688399 0.00000000000000
H2 0.00000000000000 4.66241737376797 0.00000000000000
* H1 -4.07081 -2.35028 0.00000
* H2 0.00000 4.70057 0.00000
End of basis
RIJ
End of input
*----------------------------------------------------------------------------
&SCF &END
Title
Benzene
ITERATIONS
20
Occupied
6 4 5 3 1 1 1 0
KSDFT
SVWN5
*BLYP
ChoInput
Algo
3
EndChoInput
End of input
&SEWARD &END
Title
Benzene, def-SV(P)
Symmetry
x y z
Basis set
C.def-SV(P)....
C1 -2.27353301545501 -1.31262489848445 0.00000000000000
C2 0.00000000000000 2.62524979696891 0.00000000000000
* C1 -2.29959 -1.32767 0.00000
* C2 0.00000 2.65533 0.00000
End of basis
Basis set
H.def-SV(P)....
H1 -4.03777188872899 -2.33120868688399 0.00000000000000
H2 0.00000000000000 4.66241737376797 0.00000000000000
* H1 -4.07081 -2.35028 0.00000
* H2 0.00000 4.70057 0.00000
End of basis
RIJ
FOOC
End of input
*----------------------------------------------------------------------------
&SCF &END
Title
Benzene
ITERATIONS
20
Occupied
6 4 5 3 1 1 1 0
KSDFT
SVWN5
*BLYP
ChoInput
Algo
3
EndChoInput
End of input
>>FILE checkfile
* This file is autogenerated:
* Molcas version 22.06-201-g23546b3e6
* Linux lucifer 5.15.0-46-generic #49~20.04.1-Ubuntu SMP Thu Aug 4 19:15:44 UTC 2022 x86_64 x86_64 x86_64 GNU/Linux
* Wed Sep 14 20:44:49 2022
*
#>> 1
#> POTNUC="204.360444202574"/12
#> SEWARD_MLTPL1X="-2.273534915151"/5
#> SEWARD_KINETIC="16.088361063390"/5
#> SEWARD_ATTRACT="-43.811893469875"/5
#>> 2
#> SCF_ITER="13"/8
#> E_SCF="-229.916038160518"/4
#> DFT_ENERGY="-32.558348777681"/6
#> NQ_DENSITY="42.000049375938"/8
#> MLTPL__0="-0.000000000001"/2
#> MLTPL__1[0]="0.0"/2
#> MLTPL__1[1]="0.0"/2
#> MLTPL__1[2]="0.0"/2
#> MLTPL__2[0]="2.778981577481"/2
#> MLTPL__2[1]="0.0"/2
#> MLTPL__2[2]="0.0"/2
#> MLTPL__2[3]="2.778566697803"/2
#> MLTPL__2[4]="0.0"/2
#> MLTPL__2[5]="-5.557548275284"/2
#>> 3
#> POTNUC="204.360444202574"/12
#> SEWARD_MLTPL1X="-2.273534915151"/5
#> SEWARD_KINETIC="16.088361063390"/5
#> SEWARD_ATTRACT="-43.811893469875"/5
#>> 4
#> SCF_ITER="3"/8
#> E_SCF="-229.916038160711"/4
#> DFT_ENERGY="-32.558361103187"/6
#> NQ_DENSITY="42.000049375673"/8
#> MLTPL__0="-0.000000000001"/2
#> MLTPL__1[0]="0.0"/2
#> MLTPL__1[1]="0.0"/2
#> MLTPL__1[2]="0.0"/2
#> MLTPL__2[0]="2.778869939617"/2
#> MLTPL__2[1]="0.0"/2
#> MLTPL__2[2]="0.0"/2
#> MLTPL__2[3]="2.778625704388"/2
#> MLTPL__2[4]="0.0"/2
#> MLTPL__2[5]="-5.557495644005"/2
>>EOF
|
