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|
*-------------------------------------------------------------------------------
* Molecule: Benzene C6H6 (partially deuterated)
* Basis: STO-3G
* Symmetry: C1
* Features tested: SEW,SCF,RASSCF,MCKINLEY,MCLR
* Responsible person: P.-O. Widmark 041227
* Comments: Test of MckKinley and MCLR
*-------------------------------------------------------------------------------
&SEWARD &END
Title
Benzene, STO-3g Basis set E(init) -227.89094 E(final) -227.89136
Symmetry
x y z
Basis set
C.STO-3G....
C1 -2.29959 -1.32767 0.00000
C2 0.00000 2.65533 0.00000
End of basis
Basis set
H.STO-3G....
H1 -4.07081 -2.35028 0.00000
End of basis
Basis set
H.STO-3G....
H2 0.00000 4.70057 0.00000
End of basis
NoCD
Isotopes = 1
3 2
End of input
*-------------------------------------------------------------------------------
&SCF &END
Title
Benzene, STO-3g Basis set E(init) -227.89094 E(final) -227.89136
ITERATIONS
20
Occupied
6 4 5 3 1 1 1 0
End of input
*-------------------------------------------------------------------------------
&RASSCF &END
Title
Benzene Singlet
Symmetry
1
Spin
1
Nactel
6 0 0
Inactive Orbitals
6 4 5 3 0 0 0 0
Ras2 Orbitals
0 0 0 0 2 1 2 1
LumOrb
Iter
50,25
CIMX
20
End of Input
*-------------------------------------------------------------------------------
&MCKINLEY &END
PERT
HESS
end of input
*-------------------------------------------------------------------------------
>>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="202.272310701373"/12
#> SEWARD_MLTPL1X="-2.299591789837"/5
#> SEWARD_KINETIC="15.891091664522"/5
#> SEWARD_ATTRACT="-43.335717865315"/5
#>> 2
#> SCF_ITER="7"/8
#> E_SCF="-227.888960798639"/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]="1.474123078183"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="1.474062785802"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="-2.948185863985"/5
#>> 3
#> RASSCF_ITER="4"/8
#> E_RASSCF="-227.997477626216"/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]="1.371882294614"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="1.371821632951"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="-2.743703927565"/5
#>> 4
#> HSTAT[0]="-0.030437169997"/5
#> HSTAT[1]="-0.003276856296"/5
#> HSTAT[2]="0.010466643196"/5
#> HSTAT[3]="0.025879428912"/5
#> HSTAT[4]="0.098709689234"/5
#> HSTAT[5]="0.205878264555"/5
#> HSTAT[6]="-0.030437169997"/5
#> HSTAT[7]="-0.003276856296"/5
#> HSTAT[8]="0.010466643196"/5
#> HSTAT[9]="0.025879428912"/5
#> HSTAT[10]="0.098709689234"/5
#> HSTAT[11]="0.205878264555"/5
#> HSTAT[12]="-0.030437169997"/5
#> HSTAT[13]="-0.003276856296"/5
#> HSTAT[14]="0.010466643196"/5
#> HSTAT[15]="0.025879428912"/5
#> HSTAT[16]="0.098709689234"/5
#> HSTAT[17]="0.205878264555"/5
#> HSTAT[18]="-0.030437169997"/5
#> HSTAT[19]="-0.003276856296"/5
#> HSTAT[20]="0.010466643196"/5
#> HSTAT[21]="0.025879428912"/5
#> HSTAT[22]="0.098709689234"/5
#> HSTAT[23]="0.205878264555"/5
#> HSTAT[24]="-0.023873105733"/5
#> HSTAT[25]="0.012187958311"/5
#> HSTAT[26]="0.070084783820"/5
#> HSTAT[27]="0.108032197237"/5
#> HSTAT[28]="-0.019577675479"/5
#> HSTAT[29]="0.043014000306"/5
#> HSTAT[30]="-0.023873105733"/5
#> HSTAT[31]="0.012187958311"/5
#> HSTAT[32]="0.070084783820"/5
#> HSTAT[33]="0.108032197237"/5
#> HSTAT[34]="-0.019577675479"/5
#> HSTAT[35]="0.043014000306"/5
#> HARM_FREQ[0]="660.417669751815"/1
#> HARM_FREQ[1]="985.470216979657"/1
#> HARM_FREQ[2]="1058.689290242547"/1
#> HARM_FREQ[3]="1780.812964439837"/1
#> HARM_FREQ[4]="2772.114020115364"/1
#> HARM_FREQ[5]="3731.441006134349"/1
#> HARM_FREQ[6]="0.0"/1
#> HARM_FREQ[7]="935.482672831741"/1
#> HARM_FREQ[8]="1116.288223164721"/1
#> HARM_FREQ[9]="1222.502223692532"/1
#> HARM_FREQ[10]="1671.518807854798"/1
#> HARM_FREQ[11]="2771.396387765466"/1
#> HARM_FREQ[12]="0.0"/1
#> HARM_FREQ[13]="933.045283064227"/1
#> HARM_FREQ[14]="1111.074782714352"/1
#> HARM_FREQ[15]="1561.001370675587"/1
#> HARM_FREQ[16]="2751.920974580342"/1
#> HARM_FREQ[17]="3729.428258436305"/1
#> HARM_FREQ[18]="0.0"/1
#> HARM_FREQ[19]="653.592196348306"/1
#> HARM_FREQ[20]="1111.101191299794"/1
#> HARM_FREQ[21]="1456.066083787962"/1
#> HARM_FREQ[22]="1797.492603171228"/1
#> HARM_FREQ[23]="2753.260863425147"/1
#> HARM_FREQ[24]="0.0"/1
#> HARM_FREQ[25]="410.489965012582"/1
#> HARM_FREQ[26]="586.614171329689"/1
#> HARM_FREQ[27]="991.263267850594"/1
#> HARM_FREQ[28]="0.0"/1
#> HARM_FREQ[29]="712.456900249061"/1
#> HARM_FREQ[30]="0.0"/1
#> HARM_FREQ[31]="671.760276959787"/1
#> HARM_FREQ[32]="797.349457341088"/1
#> HARM_FREQ[33]="984.175735159466"/1
#> HARM_FREQ[34]="383.609886256721"/1
#> HARM_FREQ[35]="829.654735550051"/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]="0.0"/1
#> IR_INTENSITIES[7]="0.0"/1
#> IR_INTENSITIES[8]="0.0"/1
#> IR_INTENSITIES[9]="0.0"/1
#> IR_INTENSITIES[10]="3.273039706116"/1
#> IR_INTENSITIES[11]="1.132485873150"/1
#> IR_INTENSITIES[12]="0.0"/1
#> IR_INTENSITIES[13]="0.0"/1
#> IR_INTENSITIES[14]="0.0"/1
#> IR_INTENSITIES[15]="3.400092304838"/1
#> IR_INTENSITIES[16]="0.0"/1
#> IR_INTENSITIES[17]="2.448315411767"/1
#> IR_INTENSITIES[18]="0.0"/1
#> IR_INTENSITIES[19]="0.0"/1
#> IR_INTENSITIES[20]="0.0"/1
#> IR_INTENSITIES[21]="0.0"/1
#> IR_INTENSITIES[22]="0.0"/1
#> IR_INTENSITIES[23]="0.0"/1
#> IR_INTENSITIES[24]="0.0"/1
#> IR_INTENSITIES[25]="0.0"/1
#> IR_INTENSITIES[26]="11.013168627044"/1
#> IR_INTENSITIES[27]="1.976518072626"/1
#> IR_INTENSITIES[28]="0.0"/1
#> IR_INTENSITIES[29]="0.0"/1
#> IR_INTENSITIES[30]="0.0"/1
#> IR_INTENSITIES[31]="0.0"/1
#> IR_INTENSITIES[32]="0.0"/1
#> IR_INTENSITIES[33]="0.0"/1
#> IR_INTENSITIES[34]="0.0"/1
#> IR_INTENSITIES[35]="0.0"/1
#> POLARIZABILITIES[0]="-40.489508820549"/2
#> POLARIZABILITIES[1]="0.0"/2
#> POLARIZABILITIES[2]="-40.489505662792"/2
#> POLARIZABILITIES[3]="0.0"/2
#> POLARIZABILITIES[4]="0.0"/2
#> POLARIZABILITIES[5]="-6.099314617491"/2
#>> 5
>>EOF
|
