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|
*-------------------------------------------------------------------------------
* Molecule:
* Basis: def-SV(P)
* Symmetry: ..
* Features tested: RI options
* Responsible person: R. Lindh, 070125
* Comments:
*-------------------------------------------------------------------------------
>export MOLCAS_MOLDEN=ON
&SEWARD &END
Title
azulene, def-SV(P)
Symmetry
x
Basis set
c.def-SV(P)....
c1 1.40421662117370 .00000000000000 1.02874664437177
c2 2.16145618243059 .00000000000000 3.56182464298717
c3 .00000000000000 .00000000000000 5.07456126668763
c4 2.99751285407726 .00000000000000 -1.05782253255856
c5 2.38411660132014 .00000000000000 -3.61251355332763
c6 .00000000000000 .00000000000000 -4.72231979614516
End of basis
Basis set
H.def-SV(P)....
h1 4.09557041988261 .00000000000000 4.21533014552079
h2 .00000000000000 .00000000000000 7.11871415496896
h3 5.00147421766832 .00000000000000 -.62766751004462
h4 3.96784732744225 .00000000000000 -4.90949282335188
h5 .00000000000000 .00000000000000 -6.77144277814096
End of basis
RIJ
End of input
*----------------------------------------------------------------------------
&SCF &END
Title
azulene
ITERATIONS
50
Occupation
20 14
KSDFT
SVWN5
ChoInput
Algo
3
EndChoInput
End of input
>>RM $Project.RunFile
&SEWARD &END
Title
azulene, def-SV(P)
Symmetry
x
Basis set
c.def-SV(P)....
c1 1.40421662117370 .00000000000000 1.02874664437177
c2 2.16145618243059 .00000000000000 3.56182464298717
c3 .00000000000000 .00000000000000 5.07456126668763
c4 2.99751285407726 .00000000000000 -1.05782253255856
c5 2.38411660132014 .00000000000000 -3.61251355332763
c6 .00000000000000 .00000000000000 -4.72231979614516
End of basis
Basis set
H.def-SV(P)....
h1 4.09557041988261 .00000000000000 4.21533014552079
h2 .00000000000000 .00000000000000 7.11871415496896
h3 5.00147421766832 .00000000000000 -.62766751004462
h4 3.96784732744225 .00000000000000 -4.90949282335188
h5 .00000000000000 .00000000000000 -6.77144277814096
End of basis
RIJ
FOOC
End of input
*----------------------------------------------------------------------------
&SCF &END
Title
azulene
ITERATIONS
50
Occupation
20 14
KSDFT
SVWN5
ChoInput
Algo
3
EndChoInput
End of input
>>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="455.562100304032"/12
#> SEWARD_MLTPL1X="1.404216621174"/5
#> SEWARD_KINETIC="16.088387482320"/5
#> SEWARD_ATTRACT="-49.366192861217"/5
#>> 2
#> SCF_ITER="22"/8
#> E_SCF="-382.010666439387"/4
#> DFT_ENERGY="-53.559057022701"/6
#> NQ_DENSITY="67.999719978032"/8
#> MLTPL__0="-0.000000000005"/2
#> MLTPL__1[0]="0.0"/2
#> MLTPL__1[1]="0.000000000036"/2
#> MLTPL__1[2]="-0.388491635231"/2
#> MLTPL__2[0]="4.778272445873"/2
#> MLTPL__2[1]="0.0"/2
#> MLTPL__2[2]="0.0"/2
#> MLTPL__2[3]="-8.982497780714"/2
#> MLTPL__2[4]="0.000000000106"/2
#> MLTPL__2[5]="4.204225334841"/2
#>> 3
#> POTNUC="455.562100304032"/12
#> SEWARD_MLTPL1X="1.404216621174"/5
#> SEWARD_KINETIC="16.088387482320"/5
#> SEWARD_ATTRACT="-49.366192861217"/5
#>> 4
#> SCF_ITER="22"/8
#> E_SCF="-382.010666439387"/4
#> DFT_ENERGY="-53.559057022701"/6
#> NQ_DENSITY="67.999719978032"/8
#> MLTPL__0="-0.000000000005"/2
#> MLTPL__1[0]="0.0"/2
#> MLTPL__1[1]="0.000000000036"/2
#> MLTPL__1[2]="-0.388491635230"/2
#> MLTPL__2[0]="4.778272445874"/2
#> MLTPL__2[1]="0.0"/2
#> MLTPL__2[2]="0.0"/2
#> MLTPL__2[3]="-8.982497780713"/2
#> MLTPL__2[4]="0.000000000106"/2
#> MLTPL__2[5]="4.204225334839"/2
>>EOF
|
