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>>>>>>>>>>>>>>>>>>> DO while <<<<<<<<<<<<<<<<<<<<
&SEWARD &END
Direct
Symmetry
z y x
Basis set
C.STO-3G....
C 1.4678679048 1.4678679070 0.0000000000
End of Basis
Basis set
H.STO-3G....
H 2.3144343968 2.3144344233 1.6682709799
End of Basis
End of Input
&SCF &END
Iterations
20
Core
End of Input
&ALASKA &END
End of Input
&SLAPAF &END
Iterations
20
End of input
>>>>>>>>>>>>> ENDDO <<<<<<<<<<<<<<<<<<<<<<<<<<<<<
>>FILE checkfile
* This file is autogenerated:
* Molcas version 24.10-547-gefc6f9219
* Linux otis 5.15.0-119-generic #129-Ubuntu SMP Fri Aug 2 19:25:20 UTC 2024 x86_64 x86_64 x86_64 GNU/Linux
* Thu Nov 7 14:18:36 2024
*
#>> 1
#> POTNUC="126.570456997443"/6
#> SEWARD_MLTPL1X="1.467867976495"/5
#> SEWARD_KINETIC="15.891117080569"/5
#> SEWARD_ATTRACT="-41.464352926248"/5
#>> 2
#> SCF_ITER="11"/8
#> E_SCF="-154.273890686359"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="0.0"/5
#> MLTPL__2[0]="-0.420594150000"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="-0.420593989065"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="0.841188139065"/5
#>> 3
#> GRAD[0]="0.000000061417"/6
#> GRAD[1]="0.000000061050"/6
#> GRAD[2]="0.000000343824"/6
#> GRAD[3]="0.000000345638"/6
#> GRAD[4]="0.000000309027"/6
#>> 4
#> GEO_ITER="1"/8
#> POTNUC="126.570527396118"/6
#> SEWARD_MLTPL1X="1.467867243994"/5
#> SEWARD_KINETIC="15.891117080502"/5
#> SEWARD_ATTRACT="-41.464357102812"/5
#> SCF_ITER="11"/8
#> E_SCF="-154.273890686364"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="0.0"/5
#> MLTPL__2[0]="-0.420600933288"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="-0.420601004021"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="0.841201937309"/5
#>> 5
>>EOF
|
