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|
>>export MOLCAS_MOLDEN=OFF
&Seward &End
Symmetry
y
Cholesky
ThrCholesky
1.0d-6
MOLECULE
Basis set
C.6-31G....
C1 -0.0116179569 0.0000000000 -0.0070243098 Angstrom
C2 -0.0084006876 0.0000000000 1.4617450160 Angstrom
C3 1.1623782331 0.0000000000 2.1384980967 Angstrom
C4 2.4364662422 0.0000000000 1.4070663999 Angstrom
C5 2.4332329785 0.0000000000 -0.0616963533 Angstrom
C6 1.2624630056 0.0000000000 -0.7384365135 Angstrom
End of Basis
Basis set
H.6-31G....
H1 -0.9557560588 0.0000000000 1.9920991136 Angstrom
H2 1.1744734622 0.0000000000 3.2241329891 Angstrom
H3 3.3805925583 0.0000000000 -0.5920400004 Angstrom
H4 1.2503451555 0.0000000000 -1.8240655463 Angstrom
H11 -2.0518230489 0.0000000000 -0.1877574080 Angstrom
H12 -1.1894207141 0.0000000000 -1.6816094133 Angstrom
H21 3.6144277547 0.0000000000 3.0815453356 Angstrom
H22 4.4766957135 0.0000000000 1.5876070133 Angstrom
End of Basis
Basis set
N.6-31G....
N1 -1.1462238464 0.0000000000 -0.6607837321 Angstrom
N2 3.5711372090 0.0000000000 2.0607193124 Angstrom
End of Basis
End of Input
&SCF &End
ChoInput
algo
3
EndChoInput
Occupation
24 4
End of Input
&RASSCF &End
Spin
1
ChoInput
algo
1
NoLK
EndChoInput
nActEl
8 0 0
Inactive
24 0
RAS2
0 8
End of Input
&RASSCF &End
Spin
3
ChoInput
NoLK
algo
1
NODEcompose
EndChoInput
nActEl
8 0 0
Inactive
24 0
RAS2
0 8
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="344.357517570293"/12
#> SEWARD_MLTPL1X="-0.021954756684"/5
#> SEWARD_KINETIC="16.207567973450"/5
#> SEWARD_ATTRACT="-47.444639896819"/5
#>> 2
#> SCF_ITER="12"/8
#> E_SCF="-340.018844170057"/6
#> MLTPL__0="2"/3
#> MLTPL__1[0]="4.582347013935"/3
#> MLTPL__1[1]="0.0"/3
#> MLTPL__1[2]="2.645632281310"/3
#> MLTPL__2[0]="28.608436755317"/3
#> MLTPL__2[1]="0.0"/3
#> MLTPL__2[2]="20.335336814189"/3
#> MLTPL__2[3]="-33.688239074616"/3
#> MLTPL__2[4]="0.0"/3
#> MLTPL__2[5]="5.079802319298"/3
#>> 3
#> RASSCF_ITER="16"/8
#> E_RASSCF="-340.139212944062"/6
#> MLTPL__0="2"/3
#> MLTPL__1[0]="4.582359767150"/3
#> MLTPL__1[1]="0.0"/3
#> MLTPL__1[2]="2.645612395369"/3
#> MLTPL__2[0]="30.844965433732"/3
#> MLTPL__2[1]="0.0"/3
#> MLTPL__2[2]="23.340291885198"/3
#> MLTPL__2[3]="-34.687473745985"/3
#> MLTPL__2[4]="0.0"/3
#> MLTPL__2[5]="3.842508312253"/3
#>> 4
#> RASSCF_ITER="15"/8
#> E_RASSCF="-340.037095872811"/6
#> MLTPL__0="2"/3
#> MLTPL__1[0]="4.582360935124"/3
#> MLTPL__1[1]="0.0"/3
#> MLTPL__1[2]="2.645614275232"/3
#> MLTPL__2[0]="32.662880721813"/3
#> MLTPL__2[1]="0.0"/3
#> MLTPL__2[2]="25.144911056928"/3
#> MLTPL__2[3]="-36.235440278230"/3
#> MLTPL__2[4]="0.0"/3
#> MLTPL__2[5]="3.572559556417"/3
>>EOF
|
