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|
*-------------------------------------------------------------------------------
&SEWARD &END
Title
C2H4
Symmetry
X Y Z
Basis set
C.ano-rcc-vtzp
C 0.0000 0.0000 1.2605
End of basis
Basis set
H.ano-rcc-vtzp
H 1.7589 0.0000 2.3481
End of basis
NoCD
End of input
*-------------------------------------------------------------------------------
&SCF &END
Title
C2H4
Occupied
3 1 1 0 2 1 0 0
Iterations
50
Prorbitals
2 1.d+10
End of input
*------------------------------------------------------------------------------
&RASSCF &END
Title
c2h4
Symmetry
1
Spin
1
nActEl
2 2 2
Inactive
3 1 0 0 2 1 0 0
Ras1
0 0 1 0 0 0 0 0
Ras3
0 0 0 0 0 0 1 0
Lumorb
Levshft
0.3
ITERation
200 50
CIMX
200
CIROOT
1 1 1
End of input
*------------------------------------------------------------------------------
&CASPT2 &END
Title
C2H4
MAXITER
25
IPEA
0.25
Frozen
1 0 0 0 1 0 0 0
PROPerties
End of input
*------------------------------------------------------------------------------
>>FILE checkfile
* This file is autogenerated:
* Molcas version 20.10-241-g70ed4f8b
* Linux otis 4.15.0-1073-oem #83-Ubuntu SMP Mon Feb 17 11:21:18 UTC 2020 x86_64 x86_64 x86_64 GNU/Linux
* Fri Nov 27 18:01:51 2020
*
#>> 1
#> SEWARD_MLTPL1X="0.000004160584"/5
#> SEWARD_KINETIC="75836.251500000042"/5
#> SEWARD_ATTRACT="-2156.696994074095"/5
#> POTNUC="33.199176772597"/12
#> SEWARD_MLTPL1X="0.092139220098"/5
#> SEWARD_KINETIC="16.088180473175"/5
#> SEWARD_ATTRACT="-37.881053492332"/5
#>> 2
#> SCF_ITER="10"/8
#> E_SCF="-78.097017686968"/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]="1.235783441695"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="-2.715510821458"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="1.479727379764"/5
#>> 3
#> RASSCF_ITER="9"/8
#> E_RASSCF="-78.124445202794"/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]="1.185309293881"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="-2.371547520778"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="1.186238226897"/5
#>> 4
#> E_CASPT2="-78.435033103481"/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]="1.194635266474"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="-2.391176998777"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="1.196541732303"/5
>>EOF
|
