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|
>>>>>>>>>>>>>>>>>>> DO while <<<<<<<<<<<<<<<<<<<<
&SEWARD &END
RICD
Title
formaldehyde
Symmetry
x y
Basis set
H.STO-3G....
H1 0.000000 0.924258 -1.100293 /Angstrom
End of basis
Basis set
C.STO-3G....
C3 0.000000 0.000000 -0.519589 /Angstrom
End of basis
Basis set
O.STO-3G....
O 0.000000 0.000000 0.664765 /Angstrom
End of basis
RF-input
PCM-model
solvent
water
conductor
end of rf-input
End of input
&SCF &END
Title
formaldehyde
ITERATIONS
50
Occupied
5 1 2 0
Thresholds
1.0d-10, 1.0d-4, 1.5d-4, 0.2d-4
ChoInput
dmpK=0.1D0
End Cho
&Alaska &End
Show
Cutoff=1.0D-9
&Slapaf &End
Iterations
6
End of Input
*&Last_Energy
>>>>>>>>>>>>> ENDDO <<<<<<<<<<<<<<<<<<<<<<<<<<<<<
>>FILE checkfile
* This file is autogenerated:
* Molcas version 20.10-832-gde06af504
* Linux lucifer 5.4.0-65-generic #73-Ubuntu SMP Mon Jan 18 17:25:17 UTC 2021 x86_64 x86_64 x86_64 GNU/Linux
* Mon Feb 1 23:23:59 2021
*
#>> 1
#> POTNUC="31.800101401371"/6
#> SEWARD_MLTPL1X="0.499084741912"/5
#> SEWARD_KINETIC="0.752576944375"/5
#> SEWARD_ATTRACT="-7.570867182237"/5
#>> 2
#> SCF_ITER="11"/8
#> E_SCF="-112.349609791684"/4
#> MLTPL__0="-0.000000000000"/2
#> MLTPL__1[0]="0.0"/2
#> MLTPL__1[1]="0.0"/2
#> MLTPL__1[2]="-0.651733365891"/2
#> MLTPL__2[0]="0.301481020227"/2
#> MLTPL__2[1]="0.0"/2
#> MLTPL__2[2]="0.0"/2
#> MLTPL__2[3]="0.214944907801"/2
#> MLTPL__2[4]="0.0"/2
#> MLTPL__2[5]="-0.516425928028"/2
#>> 3
#> GRAD[0]="-0.008056107909"/6
#> GRAD[1]="0.009961701065"/6
#> GRAD[2]="0.063760497656"/6
#> GRAD[3]="-0.083683899787"/6
#>> 4
#>> 6
#> POTNUC="31.027978553655"/6
#> SEWARD_MLTPL1X="0.493549546471"/5
#> SEWARD_KINETIC="0.752427323019"/5
#> SEWARD_ATTRACT="-7.478494029332"/5
#>> 7
#> SCF_ITER="9"/8
#> E_SCF="-112.352553188497"/4
#> MLTPL__0="-0.000000000000"/2
#> MLTPL__1[0]="0.0"/2
#> MLTPL__1[1]="0.0"/2
#> MLTPL__1[2]="-0.680761902788"/2
#> MLTPL__2[0]="0.236346310711"/2
#> MLTPL__2[1]="0.0"/2
#> MLTPL__2[2]="0.0"/2
#> MLTPL__2[3]="0.182291342183"/2
#> MLTPL__2[4]="0.0"/2
#> MLTPL__2[5]="-0.418637652894"/2
#>> 8
#> GRAD[0]="-0.001873327218"/6
#> GRAD[1]="0.001475913188"/6
#> GRAD[2]="-0.006147840836"/6
#> GRAD[3]="0.003196014460"/6
#>> 9
#>> 11
#> POTNUC="31.037303762860"/6
#> SEWARD_MLTPL1X="0.491993904138"/5
#> SEWARD_KINETIC="0.752349719152"/5
#> SEWARD_ATTRACT="-7.463782661614"/5
#>> 12
#> SCF_ITER="7"/8
#> E_SCF="-112.352571858462"/4
#> MLTPL__0="-0.000000000000"/2
#> MLTPL__1[0]="0.0"/2
#> MLTPL__1[1]="0.0"/2
#> MLTPL__1[2]="-0.680430834806"/2
#> MLTPL__2[0]="0.236968904983"/2
#> MLTPL__2[1]="0.0"/2
#> MLTPL__2[2]="0.0"/2
#> MLTPL__2[3]="0.184065815323"/2
#> MLTPL__2[4]="0.0"/2
#> MLTPL__2[5]="-0.421034720306"/2
#>> 13
#> GRAD[0]="-0.000180243490"/6
#> GRAD[1]="0.000284662226"/6
#> GRAD[2]="-0.000883368074"/6
#> GRAD[3]="0.000314043623"/6
#>> 14
#>> 16
#> POTNUC="31.037968792454"/6
#> SEWARD_MLTPL1X="0.491765049832"/5
#> SEWARD_KINETIC="0.752353404572"/5
#> SEWARD_ATTRACT="-7.462327262496"/5
#>> 17
#> SCF_ITER="6"/8
#> E_SCF="-112.352572331259"/4
#> MLTPL__0="-0.000000000000"/2
#> MLTPL__1[0]="0.0"/2
#> MLTPL__1[1]="0.0"/2
#> MLTPL__1[2]="-0.680463344621"/2
#> MLTPL__2[0]="0.237207332832"/2
#> MLTPL__2[1]="0.0"/2
#> MLTPL__2[2]="0.0"/2
#> MLTPL__2[3]="0.182820042781"/2
#> MLTPL__2[4]="0.0"/2
#> MLTPL__2[5]="-0.420027375614"/2
#>> 18
#> GRAD[0]="-0.000011505011"/6
#> GRAD[1]="0.000000177711"/6
#> GRAD[2]="0.000024323333"/6
#> GRAD[3]="-0.000024678754"/6
#>> 19
#> GEO_ITER="4"/8
#> POTNUC="31.037698914861"/6
#> SEWARD_MLTPL1X="0.491758577834"/5
#> SEWARD_KINETIC="0.752352214603"/5
#> SEWARD_ATTRACT="-7.462205365516"/5
#> SCF_ITER="2"/8
#> E_SCF="-112.352572332139"/4
#> MLTPL__0="-0.000000000000"/2
#> MLTPL__1[0]="0.0"/2
#> MLTPL__1[1]="0.0"/2
#> MLTPL__1[2]="-0.680470890255"/2
#> MLTPL__2[0]="0.237171179940"/2
#> MLTPL__2[1]="0.0"/2
#> MLTPL__2[2]="0.0"/2
#> MLTPL__2[3]="0.182902633801"/2
#> MLTPL__2[4]="0.0"/2
#> MLTPL__2[5]="-0.420073813741"/2
#>> 20
>>EOF
|
