&SEWARD  &END
 NoCD
Title
 formaldehyde
PkThrs
1.0d-9
Basis set
H.ANO-S...2s1p.
H1       -0.938021   -1.123309    0.000000 /Angstrom
H2        0.938021   -1.123309    0.000000 /Angstrom
End of basis

Basis set
C.ANO-S...3s2P1d.
C3 0.000000   -0.528896    0.000000 /Angstrom
End of basis

Basis set
O.ANO-S...3s2P1d.
O4 0.000000    0.677499    0.000000 /Angstrom
End of basis

End of input

>> COPY StartOrb INPORB

 &RASSCF &END
Title
 Formaldeide
Symmetry
 1
Spin
 1
nActEl
 6 0 0
Inactive
5
Ras2
 6
Lumorb
ITERation
100 50
Tight
 1.0-9 0.0001
CIROOT
 1 1
 1
End of input


 &LoProp &End
Expansion
Midpoint
NoField
End of Input

****

>> FILE StartOrb
#INPORB 1.1
#INFO
* RASSCF average (pseudo-natural) orbitals
       0       1
      38
      38
#ORB
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#OCC
* OCCUPATION NUMBERS
0.200000000000E+010.200000000000E+010.200000000000E+010.200000000000E+01
0.200000000000E+010.197782819833E+010.193877683934E+010.197897944302E+01
0.616888049164E-010.225066385737E-010.202200758199E-010.000000000000E+00
0.000000000000E+000.000000000000E+000.000000000000E+000.000000000000E+00
0.000000000000E+000.000000000000E+000.000000000000E+000.000000000000E+00
0.000000000000E+000.000000000000E+000.000000000000E+000.000000000000E+00
0.000000000000E+000.000000000000E+000.000000000000E+000.000000000000E+00
0.000000000000E+000.000000000000E+000.000000000000E+000.000000000000E+00
0.000000000000E+000.000000000000E+000.000000000000E+000.000000000000E+00
0.000000000000E+000.000000000000E+00
#ONE
* ONE ELECTRON ENERGIES
-.205800709008E+02-.113349867216E+02-.117401797158E+01-.856265769917E+00
-.617786535548E+000.000000000000E+000.000000000000E+000.000000000000E+00
0.000000000000E+000.000000000000E+000.000000000000E+000.141462878528E+00
0.203421697266E+000.226299310951E+000.272700775861E+000.507521642922E+00
0.588541485867E+000.602182365569E+000.665187222907E+000.806282077956E+00
0.832095381060E+000.104161044145E+010.114529776406E+010.130467415448E+01
0.139417401673E+010.148570907563E+010.182660770027E+010.183743265849E+01
0.183999861827E+010.200214144337E+010.230889105462E+010.258425410006E+01
0.262122006800E+010.278997160197E+010.307413110848E+010.315470512699E+01
0.332272661885E+010.371025964106E+01
#INDEX
* 1234567890
0 IIIII22222
1 2SSSSSSSSS
2 SSSSSSSSSS
3 SSSSSSSS
>> EOF

>>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="31.225110828543"/12
#> SEWARD_MLTPL1X="-1.772602790350"/5
#> SEWARD_KINETIC="0.588103730668"/5
#> SEWARD_ATTRACT="-6.196462641187"/5
#>>   2
#> RASSCF_ITER="4"/8
#> E_RASSCF="-114.002849974936"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="0.000000452082"/5
#> MLTPL__1[1]="-0.940300901003"/5
#> MLTPL__1[2]="0.0"/5
#> MLTPL__2[0]="-0.026426054761"/5
#> MLTPL__2[1]="-0.000003578957"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="0.000218464722"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="0.026207590039"/5
#>>   3
#> LOPROP_MP[0]="-0.923839494237"/4
#> LOPROP_MP[1]="0.0"/4
#> LOPROP_MP[2]="-0.923839139784"/4
#> LOPROP_MP[3]="0.0"/4
#> LOPROP_MP[4]="0.0"/4
#> LOPROP_MP[5]="-5.804258008384"/4
#> LOPROP_MP[6]="0.0"/4
#> LOPROP_MP[7]="0.0"/4
#> LOPROP_MP[8]="0.0"/4
#> LOPROP_MP[9]="-8.348063357595"/4
#> LOPROP_MP[0]="0.049919357482"/4
#> LOPROP_MP[1]="0.0"/4
#> LOPROP_MP[2]="-0.049919300996"/4
#> LOPROP_MP[3]="0.221384302890"/4
#> LOPROP_MP[4]="-0.221384247716"/4
#> LOPROP_MP[5]="-0.000000049014"/4
#> LOPROP_MP[6]="0.0"/4
#> LOPROP_MP[7]="0.0"/4
#> LOPROP_MP[8]="-0.000000169788"/4
#> LOPROP_MP[9]="-0.000000069081"/4
#> LOPROP_MP[0]="0.069789079509"/4
#> LOPROP_MP[1]="0.0"/4
#> LOPROP_MP[2]="0.069788978792"/4
#> LOPROP_MP[3]="0.109126216179"/4
#> LOPROP_MP[4]="0.109126312002"/4
#> LOPROP_MP[5]="0.143680674986"/4
#> LOPROP_MP[6]="0.0"/4
#> LOPROP_MP[7]="0.0"/4
#> LOPROP_MP[8]="0.053626614020"/4
#> LOPROP_MP[9]="-0.530839991375"/4
#> LOPROP_MP[0]="0.0"/4
#> LOPROP_MP[1]="0.0"/4
#> LOPROP_MP[2]="0.0"/4
#> LOPROP_MP[3]="0.0"/4
#> LOPROP_MP[4]="0.0"/4
#> LOPROP_MP[5]="0.0"/4
#> LOPROP_MP[6]="0.0"/4
#> LOPROP_MP[7]="0.0"/4
#> LOPROP_MP[8]="0.0"/4
#> LOPROP_MP[9]="0.0"/4
#> LOPROP_MP[0]="-0.797026423754"/4
#> LOPROP_MP[1]="0.0"/4
#> LOPROP_MP[2]="-0.797025105739"/4
#> LOPROP_MP[3]="0.488381729080"/4
#> LOPROP_MP[4]="0.488381850944"/4
#> LOPROP_MP[5]="-3.193707756750"/4
#> LOPROP_MP[6]="0.0"/4
#> LOPROP_MP[7]="0.0"/4
#> LOPROP_MP[8]="-0.233511565693"/4
#> LOPROP_MP[9]="-4.127480197918"/4
#> LOPROP_MP[0]="-0.213407319131"/4
#> LOPROP_MP[1]="0.0"/4
#> LOPROP_MP[2]="0.213406831080"/4
#> LOPROP_MP[3]="0.435591119619"/4
#> LOPROP_MP[4]="-0.435591036443"/4
#> LOPROP_MP[5]="0.000000027908"/4
#> LOPROP_MP[6]="0.0"/4
#> LOPROP_MP[7]="0.0"/4
#> LOPROP_MP[8]="-0.000000131301"/4
#> LOPROP_MP[9]="-0.000000117680"/4
#> LOPROP_MP[0]="0.0"/4
#> LOPROP_MP[1]="0.0"/4
#> LOPROP_MP[2]="0.0"/4
#> LOPROP_MP[3]="0.0"/4
#> LOPROP_MP[4]="0.0"/4
#> LOPROP_MP[5]="0.0"/4
#> LOPROP_MP[6]="0.0"/4
#> LOPROP_MP[7]="0.0"/4
#> LOPROP_MP[8]="0.0"/4
#> LOPROP_MP[9]="0.0"/4
#> LOPROP_MP[0]="-0.609066688217"/4
#> LOPROP_MP[1]="0.0"/4
#> LOPROP_MP[2]="-0.609066068859"/4
#> LOPROP_MP[3]="0.066467366187"/4
#> LOPROP_MP[4]="0.066467287052"/4
#> LOPROP_MP[5]="-3.238261346438"/4
#> LOPROP_MP[6]="0.0"/4
#> LOPROP_MP[7]="0.0"/4
#> LOPROP_MP[8]="1.810192457178"/4
#> LOPROP_MP[9]="-3.970663662454"/4
#> LOPROP_MP[0]="0.0"/4
#> LOPROP_MP[1]="0.0"/4
#> LOPROP_MP[2]="0.0"/4
#> LOPROP_MP[3]="0.0"/4
#> LOPROP_MP[4]="0.0"/4
#> LOPROP_MP[5]="0.0"/4
#> LOPROP_MP[6]="0.0"/4
#> LOPROP_MP[7]="0.0"/4
#> LOPROP_MP[8]="0.0"/4
#> LOPROP_MP[9]="0.0"/4
#> LOPROP_MP[0]="-0.543856933215"/4
#> LOPROP_MP[1]="0.0"/4
#> LOPROP_MP[2]="-0.543856271122"/4
#> LOPROP_MP[3]="-0.250942382178"/4
#> LOPROP_MP[4]="-0.250942388643"/4
#> LOPROP_MP[5]="-3.206713415100"/4
#> LOPROP_MP[6]="0.0"/4
#> LOPROP_MP[7]="0.0"/4
#> LOPROP_MP[8]="-0.503673987275"/4
#> LOPROP_MP[9]="-3.497102223418"/4
>>EOF