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*-------------------------------------------------------------------------------
* Molecule: water (H2O)
* Basis: cc-pVDZ
* Symmetry: nosym
* Features tested: DFT with Laplacian dependent functional
* Responsible person: R. Lindh 220125
* Comments:
*-------------------------------------------------------------------------------
&GATEWAY
coord
3
angstrom
O 0.00000 0.00000 0.11779
H 0.00000 0.75545 -0.47116
H 0.00000 -0.75545 -0.47116
basis=cc-pVDZ
Group=NoSYmm
&SEWARD
verbose
Grid Input
grid=ultrafine
End of Grid Input
&SCF
KSDFT=BR89B94h
&ALASKA
>>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="9.189222118843"/12
#>> 2
#> POTNUC="9.189222118843"/12
#> SEWARD_MLTPL1X="0.0"/5
#> SEWARD_KINETIC="29.214928025013"/5
#> SEWARD_ATTRACT="-62.243293307286"/5
#>> 3
#> SCF_ITER="10"/8
#> E_SCF="-76.451567975712"/8
#> DFT_ENERGY="-8.017643323740"/6
#> NQ_DENSITY="10"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="0.000000000001"/5
#> MLTPL__1[1]="0.000000000000"/5
#> MLTPL__1[2]="-0.757776258555"/5
#> MLTPL__2[0]="-1.480149346940"/5
#> MLTPL__2[1]="-0.000000000002"/5
#> MLTPL__2[2]="-0.000000000001"/5
#> MLTPL__2[3]="1.530594128024"/5
#> MLTPL__2[4]="-0.000000000004"/5
#> MLTPL__2[5]="-0.050444781084"/5
#>> 4
#> GRAD[0]="0.000000000005"/6
#> GRAD[1]="0.000000000006"/6
#> GRAD[2]="-0.013387053110"/6
#> GRAD[3]="-0.000000000000"/6
#> GRAD[4]="-0.005920252853"/6
#> GRAD[5]="0.006693526557"/6
#> GRAD[6]="-0.000000000005"/6
#> GRAD[7]="0.005920252847"/6
#> GRAD[8]="0.006693526553"/6
>>EOF
|
