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|
>>> Do While <<<
&SEWARD &END
Symmetry
X Y
XBAS
C.sto-3g....
O.sto-3g....
H.sto-3g....
End of basis
ZMAT
C1
O2 1 1.300
H3a 1 1.100 2 121.0
*H3b 1 1.100 2 121.0 3 180.000
NoCD
End of input
&SCF &END
End of
&SLAPAF &END
CtoF
RHH = Bond H3a H3a(X)
Iterations
25
End of input
>>> 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="29.641152427872"/6
#> SEWARD_MLTPL1X="0.071855488659"/5
#> SEWARD_KINETIC="15.891121812396"/5
#> SEWARD_ATTRACT="-37.871356737137"/5
#>> 2
#> SCF_ITER="11"/8
#> E_SCF="-112.342329848670"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="-0.644819387971"/5
#> MLTPL__2[0]="0.171260265294"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="0.152576145014"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="-0.323836410308"/5
#>> 3
#> GRAD[0]="-0.140738336116"/6
#> GRAD[1]="0.138943944950"/6
#> GRAD[2]="0.004184629899"/6
#> GRAD[3]="0.000897195583"/6
#>> 4
#>> 5
#>> 7
#> POTNUC="31.078832962702"/6
#> SEWARD_MLTPL1X="0.071855488659"/5
#> SEWARD_KINETIC="15.891121812396"/5
#> SEWARD_ATTRACT="-38.090201469020"/5
#>> 8
#> SCF_ITER="8"/8
#> E_SCF="-112.354304343629"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="-0.604428220948"/5
#> MLTPL__2[0]="0.174072854309"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="0.283950355322"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="-0.458023209632"/5
#>> 9
#> GRAD[0]="-0.006386155657"/6
#> GRAD[1]="0.001855065749"/6
#> GRAD[2]="0.000260518027"/6
#> GRAD[3]="0.002265544954"/6
#>> 10
#>> 11
#>> 13
#> POTNUC="31.091665940039"/6
#> SEWARD_MLTPL1X="0.071855488659"/5
#> SEWARD_KINETIC="15.891121812396"/5
#> SEWARD_ATTRACT="-38.093491559487"/5
#>> 14
#> SCF_ITER="7"/8
#> E_SCF="-112.354346348773"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="-0.604519944995"/5
#> MLTPL__2[0]="0.154540007927"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="0.288689959976"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="-0.443229967902"/5
#>> 15
#> GRAD[0]="-0.000733940776"/6
#> GRAD[1]="-0.000058709385"/6
#> GRAD[2]="-0.000372674655"/6
#> GRAD[3]="0.000396325081"/6
#>> 16
#>> 17
#>> 19
#> POTNUC="31.087369458676"/6
#> SEWARD_MLTPL1X="0.071855488659"/5
#> SEWARD_KINETIC="15.891121812396"/5
#> SEWARD_ATTRACT="-38.093060729825"/5
#>> 20
#> SCF_ITER="5"/8
#> E_SCF="-112.354347138881"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="-0.604657517396"/5
#> MLTPL__2[0]="0.153671824706"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="0.288567179959"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="-0.442239004665"/5
#>> 21
#> GRAD[0]="-0.000039080137"/6
#> GRAD[1]="0.000010349604"/6
#> GRAD[2]="-0.000029051732"/6
#> GRAD[3]="0.000014365267"/6
#>> 22
#> GEO_ITER="4"/8
#> POTNUC="31.087270047867"/6
#> SEWARD_MLTPL1X="0.071855488659"/5
#> SEWARD_KINETIC="15.891121812396"/5
#> SEWARD_ATTRACT="-38.093052507064"/5
#> SCF_ITER="2"/8
#> E_SCF="-112.354347141647"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="-0.604649448160"/5
#> MLTPL__2[0]="0.153751026932"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="0.288547943118"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="-0.442298970051"/5
#>> 23
#>> 24
>>EOF
|
