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*-------------------------------------------------------------------------------
* Molecule: Ethene (C2H4)
* Basis: 3-21G
* Symmetry: Full
* Features tested: Natural transition orbital of different symmetries
* Responsible person: Jie J. Bao, 2020
* Comments:
*-------------------------------------------------------------------------------
&GATEWAY
Coord
6
Angstrom
C 0.000000 0.660645 0.000000
H 0.918431 1.232652 0.000000
H -0.918383 1.232708 0.000000
C 0.000000 -0.660645 0.000000
H -0.918431 -1.232652 0.000000
H 0.918383 -1.232708 0.000000
Basis=3-21G
Group=Full
&SEWARD
&SCF
&RASSCF
LumOrb
Symmetry=1
Spin=1
INACTIVE=2 0 1 0 0 0 0 0
RAS2=2 2 2 1 1 0 1 0
NActele=10 0 0
CIRoot=1 1 1
>> COPY $Project.JobIph JOB001
&RASSCF
LumOrb
Symmetry=3
Spin=1
INACTIVE=2 0 1 0 0 0 0 0
RAS2=2 2 2 1 1 0 1 0
NActele=10 0 0
CIRoot=1 1 1
>> COPY $Project.JobIph JOB002
&RASSI
NTOC
Nr of JobIphs=2 1 1
1;1
>>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="33.540976153872"/12
#>> 2
#> POTNUC="33.540976153872"/12
#> SEWARD_MLTPL1X="0.083557311196"/5
#> SEWARD_KINETIC="16.578972398137"/5
#> SEWARD_ATTRACT="-38.321868099236"/5
#>> 3
#> SCF_ITER="9"/8
#> E_SCF="-77.600733503419"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="0.0"/5
#> MLTPL__2[0]="1.159917739297"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="1.417808958441"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="-2.577726697738"/5
#>> 4
#> RASSCF_ITER="12"/8
#> E_RASSCF="-77.679673510538"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="0.0"/5
#> MLTPL__2[0]="1.018800035927"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="1.222742188554"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="-2.241542224481"/5
#>> 5
#> RASSCF_ITER="24"/8
#> E_RASSCF="-77.293954053805"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="0.0"/5
#> MLTPL__2[0]="1.736883782528"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="0.645481683233"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="-2.382365465761"/5
#>> 6
#> E_RASSI[0]="-77.679673510538"/8
#> E_RASSI[1]="-77.293954053805"/8
#> TMS(SF,LEN)="0.464001215010"/6
#> TMS(SF,VEL)="0.156561007088"/6
>>EOF
|
