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|
*-------------------------------------------------------------------------------
* Molecule: Ethylene (C2H4)
* Basis: ANO-L-VDZP
* Symmetry: c1
* Features tested: SEWARD(RICD),SCF,MBPT2(FC),ALASKA(ANALYTICAL)
* Responsible person: Victor P. Vysotskiy & R. Lindh
* Comments: SP calculation of analytical gradients at the MBPT2(FC)/ANO-L-VDZP
* level of theory.
*-------------------------------------------------------------------------------
> IF ( $MOLCAS_NPROCS != 1)
> EXIT 36
> ENDIF
>> export MOLCAS_PRINT=VERBOSE
&Gateway
Title= Ethylene, ANO-L-VDZP basis set
Coord
6
H 0.93807933 -1.24442493 0.00000000
H 0.93807933 1.24442493 0.00000000
H -0.93807933 -1.24442493 0.00000000
H -0.93807933 1.24442493 0.00000000
C 0.00000000 -0.67683806 0.00000000
C 0.00000000 0.67683806 0.00000000
Basis= ANO-L-VDZP
Group=NoSym
RICD
>>> DO While
&SEWARD
*-------------------------------------------------------------------------------
&SCF
Title=Ethylene, ANO-L-VDZP basis set
ITERATIONS= 20, 20
THREsholds= 1.0d-10 1.0d-6 0.5d-7 0.2d-5
*-------------------------------------------------------------------------------
&MBPT2
Grdt
*-------------------------------------------------------------------------------
&ALASKA
Show
*-------------------------------------------------------------------------------
&SLAPAF
>>> END Do
>>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="32.925432224026"/12
#>> 2
#> POTNUC="32.925432224026"/6
#> SEWARD_MLTPL1X="1.772713018075"/5
#> SEWARD_KINETIC="0.611297418796"/5
#> SEWARD_ATTRACT="-6.036898556871"/5
#>> 3
#> SCF_ITER="11"/8
#> E_SCF="-78.053390662696"/4
#> MLTPL__0="-0.000000000000"/2
#> MLTPL__1[0]="0.000000000004"/2
#> MLTPL__1[1]="0.000000000345"/2
#> MLTPL__1[2]="0.0"/2
#> MLTPL__2[0]="1.399642042835"/2
#> MLTPL__2[1]="-0.000000000001"/2
#> MLTPL__2[2]="0.0"/2
#> MLTPL__2[3]="1.792568676217"/2
#> MLTPL__2[4]="0.0"/2
#> MLTPL__2[5]="-3.192210719051"/2
#>> 4
#> MLTPL__0="-0.000000000000"/2
#> MLTPL__1[0]="0.000000000004"/2
#> MLTPL__1[1]="0.000000000310"/2
#> MLTPL__1[2]="0.0"/2
#> MLTPL__2[0]="1.327350900085"/2
#> MLTPL__2[1]="-0.000000000001"/2
#> MLTPL__2[2]="0.0"/2
#> MLTPL__2[3]="1.526331059186"/2
#> MLTPL__2[4]="0.0"/2
#> MLTPL__2[5]="-2.853681959271"/2
#> E_MP2="-78.321843003091"/4
#> HF_REF_WEIGHT="0.903689792090"/4
#>> 5
#> GRAD[0]="0.000014063166"/6
#> GRAD[1]="-0.000008267463"/6
#> GRAD[2]="0.0"/6
#> GRAD[3]="0.000014063185"/6
#> GRAD[4]="0.000008267477"/6
#> GRAD[5]="0.0"/6
#> GRAD[6]="-0.000014063165"/6
#> GRAD[7]="-0.000008267463"/6
#> GRAD[8]="0.0"/6
#> GRAD[9]="-0.000014063184"/6
#> GRAD[10]="0.000008267476"/6
#> GRAD[11]="0.0"/6
#> GRAD[12]="-0.000000000000"/6
#> GRAD[13]="0.000019648524"/6
#> GRAD[14]="0.0"/6
#> GRAD[15]="-0.000000000000"/6
#> GRAD[16]="-0.000019648551"/6
#> GRAD[17]="0.0"/6
#>> 6
#> GEO_ITER="1"/8
#> POTNUC="32.925629236619"/6
#> SEWARD_MLTPL1X="1.772681622794"/5
#> SEWARD_KINETIC="0.611297418796"/5
#> SEWARD_ATTRACT="-6.036952087446"/5
#> SCF_ITER="5"/8
#> E_SCF="-78.053391786412"/4
#> MLTPL__0="-0.000000000000"/2
#> MLTPL__1[0]="0.0"/2
#> MLTPL__1[1]="-0.000000000034"/2
#> MLTPL__1[2]="0.0"/2
#> MLTPL__2[0]="1.399572675964"/2
#> MLTPL__2[1]="-0.000000000001"/2
#> MLTPL__2[2]="0.0"/2
#> MLTPL__2[3]="1.792614090364"/2
#> MLTPL__2[4]="0.0"/2
#> MLTPL__2[5]="-3.192186766328"/2
#> MLTPL__0="-0.000000000000"/2
#> MLTPL__1[0]="0.0"/2
#> MLTPL__1[1]="-0.000000000033"/2
#> MLTPL__1[2]="0.0"/2
#> MLTPL__2[0]="1.327279902018"/2
#> MLTPL__2[1]="-0.000000000001"/2
#> MLTPL__2[2]="0.0"/2
#> MLTPL__2[3]="1.526369921780"/2
#> MLTPL__2[4]="0.0"/2
#> MLTPL__2[5]="-2.853649823798"/2
#> E_MP2="-78.321843003716"/4
#> HF_REF_WEIGHT="0.903690733204"/4
#>> 7
>>EOF
|
