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|
&SEWARD &END
Title
Cl - O
Symmetry
X Y
Basis set
Cl.NR-AIMP...2s4p1d.ECP.7el.
Cl 0.00000000 0.00000000 0.000 Angstrom
End of basis
Basis set
O.ANO-s...4s3p.
O 0.00000000 0.00000000 1.587 Angstrom
End of basis
NoCD
End of input
&SCF &END
Title
Cl - O
Occupied
4 1 2 0
Iter
20
End of input
&RASSCF &END
Title
Cl - O
Symmetry
2
Spin
2
nActEl
1 0 0
Inactive
4 1 2 0
Ras2
0 1 0 0
OutOrbitals
Canonical
LevSh
0.5
Iter
50 20
LumOrb
End of input
&CASPT2 &END
Title
ClO molecule
MaxIterations
20
Frozen
1 0 0 0
IPEA
0.0
PROPerties
End of input
&CASPT2 &END
Title
ClO molecule
MaxIterations
20
Frozen
1 0 0 0
FockType
G1
IPEA
0.0
PROPerties
End of input
&CASPT2 &END
Title
ClO molecule
MaxIterations
20
Frozen
1 0 0 0
FockType
G2
IPEA
0.0
PROPerties
End of input
&MOTRA &END
Title
Cl-O molecule
Frozen
1 0 0 0
JobIph
End of input
&GUGA &END
Title
ClO molecule
Electrons
13
Spin
2
Inactive
3 1 2 0
Active
0 1 0 0
Ciall
2
End of Input
&MRCI &END
Title
ClO molecule
SDCI
End of input
&MRCI &END
Title
ClO molecule
Acpf
End of input
&CPF &END
Title
ClO molecule
Acpf
End of input
&CCSDT &END
Title
Cl-O
CCT
Triply
2
Shift
0.3,0.3
Extrapol
7,4,2
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="18.672919842762"/12
#> SEWARD_MLTPL1X="0.946533160811"/5
#> SEWARD_KINETIC="3.039423466423"/5
#> SEWARD_ATTRACT="-8.742377983247"/5
#>> 2
#> SCF_ITER="13"/8
#> E_SCF="-89.015814012021"/8
#> MLTPL__0="1"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="0.536047303048"/5
#> MLTPL__2[0]="-0.075526019309"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="-2.546256214869"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="2.621782234177"/5
#>> 3
#> RASSCF_ITER="13"/8
#> E_RASSCF="-89.502477146107"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="-0.385581713902"/5
#> MLTPL__2[0]="0.639704236595"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="-0.700198835366"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="0.060494598771"/5
#>> 4
#> E_CASPT2="-89.740251712709"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="-0.415022407436"/5
#> MLTPL__2[0]="0.683982365056"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="-0.671143705276"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="-0.012838659779"/5
#>> 5
#> E_CASPT2="-89.744047420617"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="-0.404727095226"/5
#> MLTPL__2[0]="0.773615725012"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="-0.661023918674"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="-0.112591806338"/5
#>> 6
#> E_CASPT2="-89.743074390906"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="-0.344925083258"/5
#> MLTPL__2[0]="0.640955203401"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="-0.691605789303"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="0.050650585902"/5
#>> 7
#>> 8
#> GUGA_CHKSUM="314.606921978019"/8
#> GUGA_CHKSUM="-39.919963920998"/8
#>> 9
#> CI_DIAG2="0.000100000000"/8
#> E_MRSDCI="-89.735764818331"/8
#> CI_DENS1="1.988613346658"/5
#>> 10
#> CI_DIAG2="0.000100000000"/8
#> E_MRACPF="-89.763058723387"/8
#> CI_DENS1="1.997790806996"/5
#>> 11
#> E_ACPF="-89.763058608204"/8
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="-0.718050395890"/5
#> MLTPL__2[0]="1.116813341175"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="-0.610396220718"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="-0.506417120457"/5
#>> 12
#> E_CCSD="-89.666572778190"/8
#> E_CCSD="-89.715362513658"/8
#> E_CCSD="-89.733801313860"/8
#> E_CCSD="-89.741917793373"/8
#> E_CCSD="-89.746037508045"/8
#> E_CCSD="-89.748413493113"/8
#> E_CCSD="-89.756114230854"/8
#> E_CCSD="-89.756007930346"/8
#> E_CCSD="-89.755988592635"/8
#> E_CCSD="-89.756008880566"/8
#> E_CCSD="-89.755996575876"/8
#> E_CCSD="-89.755981104342"/8
#> E_CCSD="-89.755974222968"/8
#> E_CCSD="-89.755968087357"/8
#> E_CCSD="-89.755963115162"/8
#> E_CCSD="-89.755959703728"/8
#> E_CCSD="-89.755958267516"/8
#> E_CCSD="-89.755957051760"/8
#> E_CCSD="-89.755956453155"/8
#> E_CCSD="-89.755956167022"/8
#> E_CCSD="-89.755956187345"/8
#> E_CCSD_T="-89.763437391281"/8
>>EOF
|
