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|
>>>>>>>>>>>>>>>>>>> DO while <<<<<<<<<<<<<<<<<<<<
&SEWARD &END
NoCD
Basis Set
*C.STO-3G....
C.cc-pVDZ....
C 0.0 0.0 0.0
End of Basis
Basis Set
*H.STO-3G....
H.cc-pVDZ....
HA' 1.67103 -1.18160 0.0000000000
HA" -1.67103 -1.18160 0.0000000000
HB' 0.0000000000 1.18160 1.67103
HB" 0.0000000000 1.18160 -1.67103
End of Basis
End of input
>>>>> IF ( ITER = 1 ) <<<<<
>> COPY StartOrb INPORB
&RASSCF &END
LumOrb
Nactel
8 0 0
Symmetry
1
Spin
1
Inactive
1
RAS2
8
Iterations
50, 50
Thrs
1.0d-7 5.0d-5 5.0d-5
End of input
>>> COPY $Project.JobIph $Project.JobOld
>>>>>> ENDIF <<<<<
&RASSCF &END
Jobiph
CiRestart
Nactel
8 0 0
Symmetry
1
Spin
1
Inactive
1
RAS2
8
Iterations
50, 50
Thrs
1.0d-7 5.0d-5 5.0d-5
End of input
>>> COPY $Project.JobIph $Project.JobOld
&ALASKA &END
End of Input
&SLAPAF &END
Thrshold
1.0D-7 1.0d-5
End of Input
*&Last_Energy
>>>>>>>>>>>>> ENDDO <<<<<<<<<<<<<<<<<<<<<<<<<<<<<
&MCKINLEY &END
Perturbation
Hessian
End of Input
*&MCLR
****
>> FILE StartOrb
#INPORB 1.0
#INFO
* SCF orbitals
0 1
34
34
#ORB
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#OCC
* OCCUPATION NUMBERS
0.200000000000E+010.200000000000E+010.200000000000E+010.200000000000E+01
0.200000000000E+010.000000000000E+000.000000000000E+000.000000000000E+00
0.000000000000E+000.000000000000E+000.000000000000E+000.000000000000E+00
0.000000000000E+000.000000000000E+000.000000000000E+000.000000000000E+00
0.000000000000E+000.000000000000E+000.000000000000E+000.000000000000E+00
0.000000000000E+000.000000000000E+000.000000000000E+000.000000000000E+00
0.000000000000E+000.000000000000E+000.000000000000E+000.000000000000E+00
0.000000000000E+000.000000000000E+000.000000000000E+000.000000000000E+00
0.000000000000E+000.000000000000E+00
#ONE
* ONE ELECTRON ENERGIES
-.112129798082E+02-.944927522595E+00-.544326896987E+00-.544326011746E+00
-.544326011746E+000.193885777627E+000.275099894347E+000.275099899875E+00
0.275099899875E+000.589065702396E+000.589065702396E+000.589066673938E+00
0.892615115982E+000.892615115982E+000.892615468609E+000.942097409057E+00
0.113252879580E+010.113252972351E+010.125751943144E+010.169161842645E+01
0.169161920221E+010.169161920221E+010.190055395586E+010.190055395586E+01
0.190055402143E+010.221783195199E+010.221783434273E+010.221783434273E+01
0.255489052335E+010.255489276930E+010.277005245729E+010.280996749520E+01
0.280996831039E+010.280996831039E+01
#INDEX
I222
2222
2SSS
SSSS
SSSS
SSSS
SSSS
SSSS
SS
>> EOF
>>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="13.522136977422"/6
#> SEWARD_MLTPL1X="0.0"/5
#> SEWARD_KINETIC="16.052757759106"/5
#> SEWARD_ATTRACT="-35.941520411926"/5
#>> 2
#> RASSCF_ITER="11"/8
#> E_RASSCF="-40.278911925341"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="0.000000000000"/5
#> MLTPL__1[1]="-0.000000000227"/5
#> MLTPL__1[2]="-0.000000000000"/5
#> MLTPL__2[0]="-0.000004437568"/5
#> MLTPL__2[1]="0.000000000000"/5
#> MLTPL__2[2]="0.000000000146"/5
#> MLTPL__2[3]="0.000008876127"/5
#> MLTPL__2[4]="-0.000000000000"/5
#> MLTPL__2[5]="-0.000004438559"/5
#>> 3
#> RASSCF_ITER="4"/8
#> E_RASSCF="-40.278911925353"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="0.000000000000"/5
#> MLTPL__1[1]="-0.000000000226"/5
#> MLTPL__1[2]="-0.000000000000"/5
#> MLTPL__2[0]="-0.000004451190"/5
#> MLTPL__2[1]="0.000000000000"/5
#> MLTPL__2[2]="0.000000000098"/5
#> MLTPL__2[3]="0.000008903350"/5
#> MLTPL__2[4]="-0.000000000000"/5
#> MLTPL__2[5]="-0.000004452160"/5
#>> 4
#> GRAD[0]="0.000000000001"/6
#> GRAD[1]="0.000000000044"/6
#> GRAD[2]="0.000000000000"/6
#> GRAD[3]="-0.016165132858"/6
#> GRAD[4]="0.011430079916"/6
#> GRAD[5]="-0.000000000131"/6
#> GRAD[6]="0.016165132858"/6
#> GRAD[7]="0.011430079916"/6
#> GRAD[8]="0.000000000131"/6
#> GRAD[9]="0.000000000140"/6
#> GRAD[10]="-0.011430079938"/6
#> GRAD[11]="-0.016165132870"/6
#> GRAD[12]="-0.000000000141"/6
#> GRAD[13]="-0.011430079938"/6
#> GRAD[14]="0.016165132870"/6
#>> 5
#>> 7
#> POTNUC="13.262789257161"/6
#> SEWARD_MLTPL1X="-0.000000000001"/5
#> SEWARD_KINETIC="16.052757759106"/5
#> SEWARD_ATTRACT="-35.904034698555"/5
#>> 8
#> RASSCF_ITER="10"/8
#> E_RASSCF="-40.280885173330"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="0.000000000000"/5
#> MLTPL__1[1]="-0.000000000887"/5
#> MLTPL__1[2]="0.000000000000"/5
#> MLTPL__2[0]="0.000001813161"/5
#> MLTPL__2[1]="0.000000000002"/5
#> MLTPL__2[2]="0.000000000436"/5
#> MLTPL__2[3]="-0.000003622777"/5
#> MLTPL__2[4]="-0.000000000001"/5
#> MLTPL__2[5]="0.000001809616"/5
#>> 9
#> GRAD[0]="-0.000000000000"/6
#> GRAD[1]="0.000000000128"/6
#> GRAD[2]="-0.000000000000"/6
#> GRAD[3]="-0.004199392542"/6
#> GRAD[4]="0.002969453004"/6
#> GRAD[5]="0.000000000376"/6
#> GRAD[6]="0.004199392542"/6
#> GRAD[7]="0.002969453004"/6
#> GRAD[8]="-0.000000000376"/6
#> GRAD[9]="-0.000000000421"/6
#> GRAD[10]="-0.002969453068"/6
#> GRAD[11]="-0.004199392729"/6
#> GRAD[12]="0.000000000422"/6
#> GRAD[13]="-0.002969453068"/6
#> GRAD[14]="0.004199392730"/6
#>> 10
#>> 12
#> POTNUC="13.166304664720"/6
#> SEWARD_MLTPL1X="0.000000000001"/5
#> SEWARD_KINETIC="16.052757759106"/5
#> SEWARD_ATTRACT="-35.890088963053"/5
#>> 13
#> RASSCF_ITER="10"/8
#> E_RASSCF="-40.281040885902"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="-0.000000000000"/5
#> MLTPL__1[1]="-0.000000000197"/5
#> MLTPL__1[2]="0.000000000000"/5
#> MLTPL__2[0]="0.000001173588"/5
#> MLTPL__2[1]="-0.000000000004"/5
#> MLTPL__2[2]="0.000000001029"/5
#> MLTPL__2[3]="-0.000002349860"/5
#> MLTPL__2[4]="0.000000000001"/5
#> MLTPL__2[5]="0.000001176272"/5
#>> 14
#> GRAD[0]="-0.000000000000"/6
#> GRAD[1]="-0.000000000120"/6
#> GRAD[2]="-0.000000000000"/6
#> GRAD[3]="0.000010260061"/6
#> GRAD[4]="-0.000007251893"/6
#> GRAD[5]="-0.000000000033"/6
#> GRAD[6]="-0.000010260060"/6
#> GRAD[7]="-0.000007251892"/6
#> GRAD[8]="0.000000000033"/6
#> GRAD[9]="0.000000000101"/6
#> GRAD[10]="0.000007251953"/6
#> GRAD[11]="0.000010260288"/6
#> GRAD[12]="-0.000000000102"/6
#> GRAD[13]="0.000007251953"/6
#> GRAD[14]="-0.000010260288"/6
#>> 15
#>> 17
#> POTNUC="13.166543489802"/6
#> SEWARD_MLTPL1X="-0.000000000001"/5
#> SEWARD_KINETIC="16.052757759106"/5
#> SEWARD_ATTRACT="-35.890123482467"/5
#>> 18
#> RASSCF_ITER="4"/8
#> E_RASSCF="-40.281040886681"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="0.000000000001"/5
#> MLTPL__1[1]="0.000000000006"/5
#> MLTPL__1[2]="-0.000000000000"/5
#> MLTPL__2[0]="0.000001119606"/5
#> MLTPL__2[1]="0.000000000003"/5
#> MLTPL__2[2]="-0.000000000303"/5
#> MLTPL__2[3]="-0.000002238408"/5
#> MLTPL__2[4]="0.000000000001"/5
#> MLTPL__2[5]="0.000001118802"/5
#>> 19
#> GRAD[0]="-0.000000000001"/6
#> GRAD[1]="-0.000000000089"/6
#> GRAD[2]="0.000000000000"/6
#> GRAD[3]="-0.000001959449"/6
#> GRAD[4]="0.000001385300"/6
#> GRAD[5]="-0.000000000062"/6
#> GRAD[6]="0.000001959450"/6
#> GRAD[7]="0.000001385299"/6
#> GRAD[8]="0.000000000061"/6
#> GRAD[9]="0.000000000042"/6
#> GRAD[10]="-0.000001385255"/6
#> GRAD[11]="-0.000001959430"/6
#> GRAD[12]="-0.000000000042"/6
#> GRAD[13]="-0.000001385255"/6
#> GRAD[14]="0.000001959430"/6
#>> 20
#> GEO_ITER="4"/8
#> POTNUC="13.166505489838"/6
#> SEWARD_MLTPL1X="0.000000000002"/5
#> SEWARD_KINETIC="16.052757759106"/5
#> SEWARD_ATTRACT="-35.890117990010"/5
#> RASSCF_ITER="4"/8
#> E_RASSCF="-40.281040886701"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="-0.000000000001"/5
#> MLTPL__1[1]="-0.000000000084"/5
#> MLTPL__1[2]="0.000000000000"/5
#> MLTPL__2[0]="0.000001122912"/5
#> MLTPL__2[1]="-0.000000000004"/5
#> MLTPL__2[2]="0.000000000004"/5
#> MLTPL__2[3]="-0.000002245517"/5
#> MLTPL__2[4]="-0.000000000002"/5
#> MLTPL__2[5]="0.000001122605"/5
#>> 21
#>> 23
#> HSTAT[0]="-0.024153158394"/5
#> HSTAT[1]="-0.024153136743"/5
#> HSTAT[2]="0.0"/5
#> HSTAT[3]="0.0"/5
#> HSTAT[4]="0.0"/5
#> HSTAT[5]="0.001474440777"/5
#> HSTAT[6]="0.001474440778"/5
#> HSTAT[7]="0.001474480555"/5
#> HSTAT[8]="0.032995211437"/5
#> HSTAT[9]="0.032995211437"/5
#> HSTAT[10]="0.032995218035"/5
#> HSTAT[11]="0.248145189904"/5
#> HSTAT[12]="0.344243175431"/5
#> HSTAT[13]="0.344243175534"/5
#> HSTAT[14]="0.344243350648"/5
#> HARM_FREQ[0]="0.0"/1
#> HARM_FREQ[1]="0.0"/1
#> HARM_FREQ[2]="0.0"/1
#> HARM_FREQ[3]="0.0"/1
#> HARM_FREQ[4]="0.0"/1
#> HARM_FREQ[5]="0.0"/1
#> HARM_FREQ[6]="1339.577204203996"/1
#> HARM_FREQ[7]="1339.577498373192"/1
#> HARM_FREQ[8]="1339.577500300711"/1
#> HARM_FREQ[9]="1556.162003146556"/1
#> HARM_FREQ[10]="1556.162288132409"/1
#> HARM_FREQ[11]="2939.243625537175"/1
#> HARM_FREQ[12]="3067.846636393783"/1
#> HARM_FREQ[13]="3067.846972088677"/1
#> HARM_FREQ[14]="3067.846972760812"/1
#> IR_INTENSITIES[0]="0.0"/1
#> IR_INTENSITIES[1]="0.0"/1
#> IR_INTENSITIES[2]="0.0"/1
#> IR_INTENSITIES[3]="0.0"/1
#> IR_INTENSITIES[4]="0.0"/1
#> IR_INTENSITIES[5]="0.0"/1
#> IR_INTENSITIES[6]="4.823546727254"/1
#> IR_INTENSITIES[7]="4.823547702312"/1
#> IR_INTENSITIES[8]="4.823547835610"/1
#> IR_INTENSITIES[9]="0.0"/1
#> IR_INTENSITIES[10]="0.0"/1
#> IR_INTENSITIES[11]="0.0"/1
#> IR_INTENSITIES[12]="29.019971970616"/1
#> IR_INTENSITIES[13]="29.019932934928"/1
#> IR_INTENSITIES[14]="29.019932788261"/1
#> POLARIZABILITIES[0]="-13.215939352408"/2
#> POLARIZABILITIES[1]="0.000000000006"/2
#> POLARIZABILITIES[2]="-13.215930760559"/2
#> POLARIZABILITIES[3]="0.000000000259"/2
#> POLARIZABILITIES[4]="0.000000000007"/2
#> POLARIZABILITIES[5]="-13.215939352576"/2
#>> 24
>>EOF
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