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&GATEWAY
Coord = 6
Angstrom
C -1.34355781 0.34376109 1.01269067
O -2.27099805 0.58109432 1.70938487
C 0.34333399 1.01256464 -1.34690444
O 0.57795478 1.71161805 -2.27371439
C 1.01416851 -1.34968028 0.33691244
O 1.71122468 -2.27865504 0.56757216
Basis = cc-pVDZ
Group = NoSym
RICD
&SEWARD
&SCF
CHOINPUT
DMPK
1.0D-2
EndCHO
&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="141.399122125607"/12
#>> 2
#> POTNUC="141.399122125607"/12
#> SEWARD_MLTPL1X="-2.538956295224"/5
#> SEWARD_KINETIC="16.052757759106"/5
#> SEWARD_ATTRACT="-41.786176453173"/5
#>> 3
#> SCF_ITER="11"/8
#> E_SCF="-338.197645832816"/4
#> MLTPL__0="-0.000000000002"/2
#> MLTPL__1[0]="-0.001087170243"/2
#> MLTPL__1[1]="-0.001626458126"/2
#> MLTPL__1[2]="0.000349882020"/2
#> MLTPL__2[0]="0.008078479931"/2
#> MLTPL__2[1]="2.699942401626"/2
#> MLTPL__2[2]="2.697729434038"/2
#> MLTPL__2[3]="-0.020891110250"/2
#> MLTPL__2[4]="2.678598458674"/2
#> MLTPL__2[5]="0.012812630320"/2
#>> 4
#> GRAD[0]="0.139563364148"/6
#> GRAD[1]="-0.035647487825"/6
#> GRAD[2]="-0.104873226209"/6
#> GRAD[3]="-0.129252567431"/6
#> GRAD[4]="0.033067870980"/6
#> GRAD[5]="0.097099590849"/6
#> GRAD[6]="-0.035422348424"/6
#> GRAD[7]="-0.105506127654"/6
#> GRAD[8]="0.139982627280"/6
#> GRAD[9]="0.032807902764"/6
#> GRAD[10]="0.097741767000"/6
#> GRAD[11]="-0.129606907895"/6
#> GRAD[12]="-0.104923727374"/6
#> GRAD[13]="0.139935921653"/6
#> GRAD[14]="-0.034787618847"/6
#> GRAD[15]="0.097227376318"/6
#> GRAD[16]="-0.129591944154"/6
#> GRAD[17]="0.032185534823"/6
>>EOF
|
