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|
>>>>>>>>>>>>>>>>>>> DO while <<<<<<<<<<<<<<<<<<<<
&SEWARD &END
FPCO
FPPR
Title
water, STO-3g Basis set E(init) -74.96070 E(final) -74.96590
Symmetry
x y
Basis set
H.ANO-L...2s1p.
H1 -1.4349940623 0.0000000000 -0.9532704269
*H1 -0.783975899 0.000000000 -0.184686472 Angstrom
End of basis
Basis set
O.ANO-L...3s2p1d.
O 0.0000000000 0.0000000000 0.1201294374
*O 0.0 0.0 .369372944 Angstrom
End of basis
NoCD
End of input
&SCF &END
Title
water, STO-3g Basis set E(init) -74.96070 E(final) -74.96590
ITERATIONS
20, 20
Occupied
3 1 1 0
End of input
&ALASKA &END
End Of Input
&SLAPAF &END
Iteractions
6
End of input
*&Last_Energy
>>>>>>>>>>>>> ENDDO <<<<<<<<<<<<<<<<<<<<<<<<<<<<<
&MCKINLEY &END
Perturbation
Hessian
End of Input
*&MCLR
>>FILE checkfile
* This file is autogenerated:
* Molcas version 24.10-2591-g1874a9992
* Linux lucia 6.8.0-51-generic #52~22.04.1-Ubuntu SMP PREEMPT_DYNAMIC Mon Dec 9 15:00:52 UTC 2 x86_64 x86_64 x86_64 GNU/Linux
* Fri Jan 17 14:02:15 2025
*
#>> 1
#> POTNUC="9.276822499709"/6
#> SEWARD_MLTPL1X="-1.434994062300"/5
#> SEWARD_KINETIC="0.632972968087"/5
#> SEWARD_ATTRACT="-7.630520146738"/5
#>> 2
#> SCF_ITER="9"/8
#> E_SCF="-76.054691097587"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="-0.769747386774"/5
#> MLTPL__2[0]="2.066191327291"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="-1.891921302731"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="-0.174270024560"/5
#>> 3
#> GRAD[0]="0.000003851908"/6
#> GRAD[1]="-0.000000055454"/6
#> GRAD[2]="0.000000110909"/6
#>> 4
#> GEO_ITER="1"/8
#> POTNUC="9.276798616703"/6
#> SEWARD_MLTPL1X="-1.435006160821"/5
#> SEWARD_KINETIC="0.632971725780"/5
#> SEWARD_ATTRACT="-7.630479228165"/5
#> SCF_ITER="2"/8
#> E_SCF="-76.054691097666"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="-0.769741986069"/5
#> MLTPL__2[0]="2.066236606161"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="-1.891930509079"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="-0.174306097082"/5
#>> 5
#>> 7
#> HSTAT[0]="-0.024202261417"/5
#> HSTAT[1]="0.0"/5
#> HSTAT[2]="0.473915181895"/5
#> HSTAT[3]="-0.024202261417"/5
#> HSTAT[4]="0.0"/5
#> HSTAT[5]="0.473915181895"/5
#> HSTAT[6]="-0.012032284975"/5
#> HSTAT[7]="0.190650722546"/5
#> HSTAT[8]="0.110844816845"/5
#> HARM_FREQ[0]="0.0"/1
#> HARM_FREQ[1]="1737.622465686505"/1
#> HARM_FREQ[2]="4124.156809030272"/1
#> HARM_FREQ[3]="0.0"/1
#> HARM_FREQ[4]="0.0"/1
#> HARM_FREQ[5]="4237.798765806418"/1
#> HARM_FREQ[6]="0.0"/1
#> HARM_FREQ[7]="0.0"/1
#> HARM_FREQ[8]="0.0"/1
#> IR_INTENSITIES[0]="0.0"/1
#> IR_INTENSITIES[1]="97.515647230930"/1
#> IR_INTENSITIES[2]="47.179596320878"/1
#> IR_INTENSITIES[3]="92.963317958694"/1
#> IR_INTENSITIES[4]="0.0"/1
#> IR_INTENSITIES[5]="157.454596889997"/1
#> IR_INTENSITIES[6]="280.058379958168"/1
#> IR_INTENSITIES[7]="0.0"/1
#> IR_INTENSITIES[8]="0.0"/1
#> POLARIZABILITIES[0]="-7.386416294693"/2
#> POLARIZABILITIES[1]="0.0"/2
#> POLARIZABILITIES[2]="-5.722810556850"/2
#> POLARIZABILITIES[3]="0.0"/2
#> POLARIZABILITIES[4]="0.0"/2
#> POLARIZABILITIES[5]="-6.705805612258"/2
#>> 8
>>EOF
|
