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*-------------------------------------------------------------------------------
* Molecule: ethene (C2H4)
* Basis: ANO-RCC-VTZP
* Symmetry: D2H
* Features tested: CD-HF gradients
* Responsible person: R. Lindh 130226
* Comments:
*-------------------------------------------------------------------------------
&Gateway
Coord
6
Bohr
C 1.2622940988 0.0000000000 0.0000000000
C -1.2622940988 0.0000000000 0.0000000000
H 2.3502467015 1.7427043143 0.0000000000
H -2.3502467015 1.7427043143 0.0000000000
H 2.3502467015 -1.7427043143 0.0000000000
H -2.3502467015 -1.7427043143 0.0000000000
Basis=ANO-RCC-VTZP
RICD
CDThr=1.0D-6
&Seward
&SCF
Thres=1.0d-10, 1.0d-4, 1.5d-4, 0.2d-4
&Alaska
Show
>>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 18:32:27 2020
*
#>> 1
#> POTNUC="33.266610115469"/12
#>> 2
#> SEWARD_MLTPL1X="1.262294098800"/5
#> SEWARD_KINETIC="75836.251500000042"/5
#> SEWARD_ATTRACT="-2156.700437032112"/5
#> POTNUC="33.266610115469"/12
#> SEWARD_MLTPL1X="1.262294098800"/5
#> SEWARD_KINETIC="16.088193621599"/5
#> SEWARD_ATTRACT="-37.884444782330"/5
#>> 3
#> SCF_ITER="10"/8
#> E_SCF="-78.097537381886"/6
#> MLTPL__0="-0.000000000000"/3
#> MLTPL__1[0]="0.0"/3
#> MLTPL__1[1]="0.0"/3
#> MLTPL__1[2]="0.0"/3
#> MLTPL__2[0]="1.531770761951"/3
#> MLTPL__2[1]="0.0"/3
#> MLTPL__2[2]="0.0"/3
#> MLTPL__2[3]="1.178632897881"/3
#> MLTPL__2[4]="0.0"/3
#> MLTPL__2[5]="-2.710403659833"/3
#>> 4
#> GRAD[0]="0.016486237341"/6
#> GRAD[1]="0.006409663330"/6
#> GRAD[2]="0.007341281183"/6
>>EOF
|
