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>>>>>>>>>>>>>>>>>>> DO while <<<<<<<<<<<<<<<<<<<<
&SEWARD &END
Direct
Title
Benzene, STO-3g Basis set E(init) -227.89094 E(final) -227.89136
Symmetry
x y z
Basis set
C.STO-3G....
C1 -2.2695736462 -1.3103305507 0.0000000000
C2 0.0000000000 2.6206282999 0.0000000000
End of basis
Basis set
H.STO-3G....
H1 -4.0412986136 -2.3332873280 0.0000000000
H2 0.0000000000 4.6664641520 0.0000000000
End of basis
End of input
&SCF &END
Title
Benzene, STO-3g Basis set E(init) -227.89094 E(final) -227.89136
Core
ITERATIONS
20
Occupied
6 4 5 3 1 1 1 0
End of input
&ALASKA &END
End of Input
&SLAPAF &END
Iterations
10
End of Input
*&Last_Energy
>>>>>>>>>>>>> ENDDO <<<<<<<<<<<<<<<<<<<<<<<<<<<<<
>>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 20:23:52 2021
*
#>> 1
#> POTNUC="204.533439146364"/6
#> SEWARD_MLTPL1X="-2.269576086826"/5
#> SEWARD_KINETIC="15.891081369164"/5
#> SEWARD_ATTRACT="-43.452684698848"/5
#>> 2
#> SCF_ITER="9"/8
#> E_SCF="-227.891360363347"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="0.0"/5
#> MLTPL__2[0]="1.428166932050"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="1.428086853268"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="-2.856253785318"/5
#>> 3
#> GRAD[0]="-0.000003835542"/6
#> GRAD[1]="-0.000003663260"/6
#> GRAD[2]="-0.000005684928"/6
#> GRAD[3]="0.000002286412"/6
#> GRAD[4]="-0.000000726155"/6
#> GRAD[5]="-0.000002803063"/6
#>> 4
#> GEO_ITER="1"/8
#> POTNUC="204.533354320951"/6
#> SEWARD_MLTPL1X="-2.269565375654"/5
#> SEWARD_KINETIC="15.891081368841"/5
#> SEWARD_ATTRACT="-43.452690617045"/5
#> SCF_ITER="9"/8
#> E_SCF="-227.891360363782"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="0.0"/5
#> MLTPL__2[0]="1.428135044336"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="1.428126492605"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="-2.856261536941"/5
#>> 5
>>EOF
|
