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|
&SEWARD &END
NoCD
Title
formaldehyde
Basis set
H.STO-3G....
H1 0.000000 0.924258 -1.100293 /Angstrom
H2 0.000000 -0.924258 -1.100293 /Angstrom
End of basis
Basis set
C.STO-3G....
C3 0.000000 0.000000 -0.519589 /Angstrom
End of basis
Basis set
O.STO-3G....
O 0.000000 0.000000 0.664765 /Angstrom
End of basis
RF-input
PCM-model
solvent
water
end of rf-input
End of input
&SCF &END
Title
formaldehyde
ITERATIONS
50
Occupied
8
End of input
&RASSCF &END
Title
h2co
nActEl
8 0 0
Symmetry
1
Inactive
4
Ras1
0
Ras2
7
Ras3
0
CiRoot
1 1
1
Iter
100,20
FileOrb
SCFORB
End of input
&RASSCF &END
Title
h2co
nActEl
8 0 0
Symmetry
1
Inactive
4
Ras1
0
Ras2
7
Ras3
0
CiRoot
2 2
1 2
0 1
Iter
100 100
FileOrb
SCFORB
NonEq
RFRoot
2
LevShft
1.0
End of input
&RASSCF &END
Title
h2co
nActEl
8 0 0
Symmetry
1
Inactive
4
Ras1
0
Ras2
7
Ras3
0
CiRoot
2 2
1 2
1 9
Iter
100 100
JOBIPH
NoQune
HOME
CIRestart
RFRoot
2
End of input
>>FILE checkfile
* This file is autogenerated:
* Molcas version 24.06-77-g7ee3604a8
* 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
* Wed Aug 21 13:39:50 2024
*
#>> 1
#> POTNUC="31.800101379797"/12
#> SEWARD_MLTPL1X="0.0"/5
#> SEWARD_KINETIC="0.760031879922"/5
#> SEWARD_ATTRACT="-6.483030723043"/5
#>> 2
#> SCF_ITER="11"/8
#> E_SCF="-112.353649605104"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="-0.000010679785"/5
#> MLTPL__1[1]="0.000002074542"/5
#> MLTPL__1[2]="-0.640484050946"/5
#> MLTPL__2[0]="0.309283981682"/5
#> MLTPL__2[1]="-0.000009624396"/5
#> MLTPL__2[2]="-0.000013074585"/5
#> MLTPL__2[3]="0.206426972761"/5
#> MLTPL__2[4]="-0.000004228757"/5
#> MLTPL__2[5]="-0.515710954443"/5
#>> 3
#> RASSCF_ITER="11"/8
#> E_RASSCF="-112.448749540666"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="-0.000010645993"/5
#> MLTPL__1[1]="0.000002033083"/5
#> MLTPL__1[2]="-0.527417612279"/5
#> MLTPL__2[0]="0.420598541419"/5
#> MLTPL__2[1]="-0.000009492180"/5
#> MLTPL__2[2]="-0.000015025005"/5
#> MLTPL__2[3]="0.177722534659"/5
#> MLTPL__2[4]="-0.000003948402"/5
#> MLTPL__2[5]="-0.598321076078"/5
#>> 4
#> RASSCF_ITER="11"/8
#> E_RASSCF[0]="-112.447635674662"/8
#> E_RASSCF[1]="-112.295817938030"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="-0.000009810669"/5
#> MLTPL__1[1]="0.000002645504"/5
#> MLTPL__1[2]="-0.551051006608"/5
#> MLTPL__2[0]="0.403251834866"/5
#> MLTPL__2[1]="-0.000009131810"/5
#> MLTPL__2[2]="-0.000015019296"/5
#> MLTPL__2[3]="0.172481469934"/5
#> MLTPL__2[4]="-0.000005410552"/5
#> MLTPL__2[5]="-0.575733304800"/5
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="-0.000003281446"/5
#> MLTPL__1[1]="0.000006560614"/5
#> MLTPL__1[2]="-0.465316849642"/5
#> MLTPL__2[0]="-0.751723909293"/5
#> MLTPL__2[1]="0.000006805321"/5
#> MLTPL__2[2]="0.000000559205"/5
#> MLTPL__2[3]="1.228600601734"/5
#> MLTPL__2[4]="0.000013066466"/5
#> MLTPL__2[5]="-0.476876692441"/5
#>> 5
#> RASSCF_ITER="8"/8
#> E_RASSCF[0]="-112.447464151880"/8
#> E_RASSCF[1]="-112.296158044317"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="-0.000005734781"/5
#> MLTPL__1[1]="0.000004171507"/5
#> MLTPL__1[2]="-0.546816335189"/5
#> MLTPL__2[0]="0.402379608196"/5
#> MLTPL__2[1]="-0.000008549796"/5
#> MLTPL__2[2]="-0.000005446240"/5
#> MLTPL__2[3]="0.175150516836"/5
#> MLTPL__2[4]="-0.000008230264"/5
#> MLTPL__2[5]="-0.577530125032"/5
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="-0.000002367893"/5
#> MLTPL__1[1]="0.000010139994"/5
#> MLTPL__1[2]="-0.460456049670"/5
#> MLTPL__2[0]="-0.752666032971"/5
#> MLTPL__2[1]="0.000006332100"/5
#> MLTPL__2[2]="0.000001469381"/5
#> MLTPL__2[3]="1.230844711940"/5
#> MLTPL__2[4]="0.000020852275"/5
#> MLTPL__2[5]="-0.478178678970"/5
>>EOF
|
