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|
*-------------------------------------------------------------------------------
* Molecule: DMABN
* Basis: STO-3G
* Symmetry: C2v
* Features tested SEWARD, SCF, Geometry, MP2
* Responsible person: P.-O. Widmark 041227
* Comments: Test of geometry OPT with SCF plus MP2
*-------------------------------------------------------------------------------
>>>>>>>>>>>>>>>>>>> DO while <<<<<<<<<<<<<<<<<<<<
&SEWARD &END
Title
p-Dimethylaminobenzonitrile molecule.
Symmetry
X XY
Basis set
N.STO-3G....
N1 0.0000000000 0.0000000000 4.5928275159
N2 0.0000000000 0.0000000000 -8.3326948433
End of basis
Basis set
C.STO-3G....
C1 0.0000000000 0.0000000000 1.9265071322
C2 0.0000000000 2.2762794068 0.5584246705
C3 0.0000000000 2.2665161283 -2.0459642728
C4 0.0000000000 0.0000000000 -3.3919366317
C5 0.0000000000 0.0000000000 -6.1469110395
C6 0.0000000000 2.3945259050 5.9954206343
End of basis
Basis set
H.STO-3G....
H1 0.0000000000 4.0456237383 -3.0607302963
H2 0.0000000000 4.0609385806 1.5389730285
H3 0.0000000000 1.9885222168 8.0088364210
H4 1.6723092841 3.5271086919 5.5696384608
End of basis
NoCD
End of Input
*-------------------------------------------------------------------------------
&SCF &END
TITLE
DMAminobenzonitrile molecule
OCCUPIED
20 2 12 5
ITERATIONS
50
OVLDELETE
1.0D-8
THRESHOLDS
0.5d-10 0.5d-7 0.5d-7 0.5d-5
END OF INPUT
*-------------------------------------------------------------------------------
&ALASKA &END
End of input
*-------------------------------------------------------------------------------
&SLAPAF &END
end of input
>>>>>>>>>>>>> ENDDO <<<<<<<<<<<<<<<<<<<<<<<<<<<<<
*-------------------------------------------------------------------------------
&MBPT2 &END
Title
DMABN molecule
End of Input
*-------------------------------------------------------------------------------
>>FILE checkfile
* This file is autogenerated:
* Molcas version 21.02-1119-gde6a49c4e
* 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
* Thu May 13 18:05:54 2021
*
#>> 1
#> POTNUC="545.036287049560"/6
#> SEWARD_MLTPL1X="0.022502261738"/5
#> SEWARD_KINETIC="21.990753316657"/5
#> SEWARD_ATTRACT="-61.037988046637"/5
#>> 2
#> SCF_ITER="16"/8
#> E_SCF="-449.915382867700"/8
#> MLTPL__0="-0.000000000001"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="2.222967375763"/5
#> MLTPL__2[0]="2.473150854926"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="9.657163327532"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="-12.130314182458"/5
#>> 3
#> GRAD[0]="-0.000005669103"/6
#> GRAD[1]="0.000099768560"/6
#> GRAD[2]="0.000016475401"/6
#> GRAD[3]="-0.000011008299"/6
#> GRAD[4]="-0.000004425713"/6
#> GRAD[5]="-0.000010079737"/6
#> GRAD[6]="-0.000026544447"/6
#> GRAD[7]="-0.000018859618"/6
#> GRAD[8]="-0.000100522290"/6
#> GRAD[9]="0.000024142213"/6
#> GRAD[10]="0.000040973457"/6
#> GRAD[11]="0.000006351316"/6
#> GRAD[12]="0.000013792512"/6
#> GRAD[13]="0.000013802444"/6
#> GRAD[14]="-0.000009326468"/6
#> GRAD[15]="-0.000002059341"/6
#> GRAD[16]="-0.000002345896"/6
#> GRAD[17]="0.000001618266"/6
#> GRAD[18]="0.000006377375"/6
#> GRAD[19]="-0.000003859961"/6
#>> 4
#> GEO_ITER="1"/8
#> POTNUC="545.042357913581"/6
#> SEWARD_MLTPL1X="0.022506430277"/5
#> SEWARD_KINETIC="21.990753316657"/5
#> SEWARD_ATTRACT="-61.038316047744"/5
#> SCF_ITER="8"/8
#> E_SCF="-449.915382889483"/8
#> MLTPL__0="-0.000000000001"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="2.222964606084"/5
#> MLTPL__2[0]="2.473467839977"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="9.656849892790"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="-12.130317732767"/5
#>> 5
#>> 7
#> E_MP2="-450.559110460102"/8
#> HF_REF_WEIGHT="0.769289311008"/8
>>EOF
|
