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*-------------------------------------------------------------------------------
* Molecule: CH3 radical
* Basis: cc-pVDZ
* Symmetry: C2v
* Features tested: SEW,SCF(DFT),ALASKA,SLAPAF
* Responsible person: P.-O. Widmark 041230
* Comments: UDFT Geometry optimization
*-------------------------------------------------------------------------------
>>>>>>>>>>>>>>>>>>> DO while <<<<<<<<<<<<<<<<<<<<
&SEWARD &END
Title
CH3 radical
Basis set
C.cc-pVDZ.....
C -0.003843 -0.000003 2.801520
End of Basis
Basis set
H.cc-pVDZ.....
H1 2.056830 -0.000000 2.803548
H2 -1.034220 -1.784587 2.801321
H5 -1.034194 1.784590 2.799763
End of Basis
NoCD
End of input
*-------------------------------------------------------------------------------
>> IF ( ITER = 1 ) <<
&SCF &END
UHF
End of Input
>> ENDIF <<
&SCF &END
UHF
KSDFT
B3LYP
End of Input
*-------------------------------------------------------------------------------
&ALASKA &END
End of Input
*-------------------------------------------------------------------------------
&SLAPAF &END
End of Input
*&Last_Energy
>>>>>>>>>>>>> ENDDO <<<<<<<<<<<<<<<<<<<<<<<<<<<<<
*-------------------------------------------------------------------------------
>>FILE checkfile
* This file is autogenerated:
* Molcas version 22.06-345-gc88cad044
* Linux lucifer 5.15.0-52-generic #58~20.04.1-Ubuntu SMP Thu Oct 13 13:09:46 UTC 2022 x86_64 x86_64 x86_64 GNU/Linux
* Tue Nov 1 22:37:54 2022
*
#>> 1
#> POTNUC="9.575509691095"/6
#> SEWARD_MLTPL1X="-0.003843000000"/5
#> SEWARD_KINETIC="16.052757759106"/5
#> SEWARD_ATTRACT="-35.442878432133"/5
#>> 2
#> SCF_ITER="10"/8
#> E_SCF="-39.563636388354"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="-0.000001061558"/5
#> MLTPL__1[1]="0.000000781313"/5
#> MLTPL__1[2]="0.000009825265"/5
#> MLTPL__2[0]="0.609888282260"/5
#> MLTPL__2[1]="0.000020547205"/5
#> MLTPL__2[2]="0.001779219538"/5
#> MLTPL__2[3]="0.609783245441"/5
#> MLTPL__2[4]="-0.000798578617"/5
#> MLTPL__2[5]="-1.219671527700"/5
#>> 3
#> SCF_ITER="8"/8
#> E_SCF="-39.839063864205"/8
#> DFT_ENERGY="-5.246914053653"/6
#> NQ_DENSITY="8.999998302215"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="-0.000000965362"/5
#> MLTPL__1[1]="0.000000955161"/5
#> MLTPL__1[2]="0.000009856119"/5
#> MLTPL__2[0]="0.586973597352"/5
#> MLTPL__2[1]="0.000009713087"/5
#> MLTPL__2[2]="0.001712370523"/5
#> MLTPL__2[3]="0.586867644248"/5
#> MLTPL__2[4]="-0.000768579664"/5
#> MLTPL__2[5]="-1.173841241600"/5
#>> 4
#> GRAD[0]="0.000005188775"/6
#> GRAD[1]="-0.000006120682"/6
#> GRAD[2]="-0.000000456361"/6
#> GRAD[3]="-0.000195780089"/6
#> GRAD[4]="0.000002524445"/6
#> GRAD[5]="-0.000000036589"/6
#> GRAD[6]="0.000095545407"/6
#> GRAD[7]="0.000172049150"/6
#> GRAD[8]="0.000000171914"/6
#> GRAD[9]="0.000095045906"/6
#> GRAD[10]="-0.000168452912"/6
#> GRAD[11]="0.000000321035"/6
#>> 5
#> GEO_ITER="1"/8
#> POTNUC="9.573619347855"/6
#> SEWARD_MLTPL1X="-0.003857388049"/5
#> SEWARD_KINETIC="16.052757759106"/5
#> SEWARD_ATTRACT="-35.442591030900"/5
#> SCF_ITER="3"/8
#> E_SCF="-39.839063767973"/8
#> DFT_ENERGY="-5.246759205917"/6
#> NQ_DENSITY="8.999996891341"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="0.000001158450"/5
#> MLTPL__1[1]="-0.000000386418"/5
#> MLTPL__1[2]="-0.000006173904"/5
#> MLTPL__2[0]="0.587124520553"/5
#> MLTPL__2[1]="-0.000021628131"/5
#> MLTPL__2[2]="0.001712940820"/5
#> MLTPL__2[3]="0.587138077940"/5
#> MLTPL__2[4]="-0.000768912571"/5
#> MLTPL__2[5]="-1.174262598493"/5
#>> 6
>>EOF
|
