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>>>>>>>>>>>>>>>>>>> DO while <<<<<<<<<<<<<<<<<<<<
&SEWARD &END
Title
H2O geom optim, using the ANO-S basis set.
Symmetry
Y X
Basis set
O.ANO-S...2s1p.
O .00000000 .00000000 .00000000
End of basis
Basis set
H.ANO-S...1s.
H 1.43354233 .00000000 .95295406
End of basis
NoCD
End of input
&SCF &END
Title
H2O ANO(321/21).
ITERATIONS
40
Occupied
3 1 1 0
End of input
&ALASKA &END
End of input
&SLAPAF &END
Internal coordinates
r1 = Bond O H
a1 = Angle H O H(X)
vary
a = 1.0 r1
b = 1.0 a1
End of internal
Iterations
25
End of input
*&Last_Energy
>>>>>>>>>>>>> ENDDO <<<<<<<<<<<<<<<<<<<<<<<<<<<<<
>>FILE checkfile
* This file is autogenerated:
* Molcas version 23.02-249-g27432d173
* Linux lucifer 5.15.0-69-generic #76~20.04.1-Ubuntu SMP Mon Mar 20 15:54:19 UTC 2023 x86_64 x86_64 x86_64 GNU/Linux
* Tue Apr 18 12:38:08 2023
*
#>> 1
#> POTNUC="9.643629410297"/6
#> SEWARD_MLTPL1X="0.061745426713"/5
#> SEWARD_KINETIC="29.213922007819"/5
#> SEWARD_ATTRACT="-62.299149271243"/5
#>> 2
#> SCF_ITER="6"/8
#> E_SCF="-75.899656504890"/8
#> MLTPL__0="0.0"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="0.801928966339"/5
#> MLTPL__2[0]="1.534079365104"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="-1.304415133487"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="-0.229664231617"/5
#>> 3
#> GRAD[0]="0.185606665554"/6
#> GRAD[1]="-0.138327166389"/6
#> GRAD[2]="-0.092803332777"/6
#>> 4
#>> 6
#> POTNUC="8.670912187898"/6
#> SEWARD_MLTPL1X="0.061745426713"/5
#> SEWARD_KINETIC="29.213922007819"/5
#> SEWARD_ATTRACT="-62.181909118744"/5
#>> 7
#> SCF_ITER="7"/8
#> E_SCF="-75.933819046694"/8
#> MLTPL__0="0.0"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="0.786786870809"/5
#> MLTPL__2[0]="1.754152090424"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="-1.496472495492"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="-0.257679594932"/5
#>> 8
#> GRAD[0]="0.041421628493"/6
#> GRAD[1]="-0.015287669727"/6
#> GRAD[2]="-0.020710814247"/6
#>> 9
#>> 11
#> POTNUC="8.421218525928"/6
#> SEWARD_MLTPL1X="0.061745426713"/5
#> SEWARD_KINETIC="29.213922007819"/5
#> SEWARD_ATTRACT="-62.150257070178"/5
#>> 12
#> SCF_ITER="7"/8
#> E_SCF="-75.936174423351"/8
#> MLTPL__0="0.0"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="0.821008069111"/5
#> MLTPL__2[0]="1.512828951876"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="-1.507166677139"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="-0.005662274737"/5
#>> 13
#> GRAD[0]="-0.001396863049"/6
#> GRAD[1]="0.001102478437"/6
#> GRAD[2]="0.000698431525"/6
#>> 14
#>> 16
#> POTNUC="8.432258979103"/6
#> SEWARD_MLTPL1X="0.061745426713"/5
#> SEWARD_KINETIC="29.213922007819"/5
#> SEWARD_ATTRACT="-62.151585697426"/5
#>> 17
#> SCF_ITER="5"/8
#> E_SCF="-75.936178112868"/8
#> MLTPL__0="0.0"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="0.821288265535"/5
#> MLTPL__2[0]="1.510368278565"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="-1.504631359109"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="-0.005736919456"/5
#>> 18
#> GRAD[0]="-0.000117618149"/6
#> GRAD[1]="0.000112520058"/6
#> GRAD[2]="0.000058809074"/6
#>> 19
#> GEO_ITER="4"/8
#> POTNUC="8.433400409738"/6
#> SEWARD_MLTPL1X="0.061745426713"/5
#> SEWARD_KINETIC="29.213922007819"/5
#> SEWARD_ATTRACT="-62.151721145030"/5
#> SCF_ITER="3"/8
#> E_SCF="-75.936178148803"/8
#> MLTPL__0="0.0"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="0.821358587324"/5
#> MLTPL__2[0]="1.509767940787"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="-1.504317955974"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="-0.005449984813"/5
#>> 20
>>EOF
|
