! wb97x-d3
! def2-TZVPP
! def2/J RIJCOSX GRIDX6 NOFINALGRIDX
! grid4 nofinalgrid
! scfconv7
! smallprint printgap noloewdin
! NOSOSCF
%MaxCore 8000
%output
       print[P_BondOrder_M] 1
       print[P_Mayer] 1
       print[P_basis] 2
end
%pal
    nprocs 8
end
%cpcm
    smd    true
    smdsolvent "1-OCTANOL"
end
*xyz 0 1
Cl   5.4377380781  -0.7165579167  -0.1945332352
O   -0.3724365046  -0.3241788042  -0.8292047668
O   -3.2822667818   0.1268785464  -0.9741229913
N   -1.2719907597   1.5481781400   0.2345575865
N   -1.3210462712   2.1853062331   1.4097418644
N   -1.4592613259   3.6388851812  -0.2872125722
C   -2.9816311170  -1.8080056458   0.4230546019
C   -2.5940326263  -0.4853539991  -0.2011305403
C   -1.2205697399   0.1103036203   0.1868422496
C   -1.8321757695  -2.8184147418   0.3171113140
C   -3.2875206654  -1.5274491724   1.9055466092
C   -4.2268136330  -2.3635293493  -0.2615277525
C    0.9739632489  -0.3726477241  -0.6078608057
C   -1.3653601981   2.4261547806  -0.7717269883
C    1.7108711149  -1.0577916920  -1.5675181383
C    1.6114774619   0.2097935494   0.4790914451
C   -1.4330763475   3.4352266671   1.0462316162
C    3.0835629072  -1.1636188708  -1.4436657226
C    2.9905272463   0.0981616334   0.6034651642
C    3.7180632078  -0.5845861889  -0.3537331800
H   -0.8991146299  -0.2241256472   1.1772040333
H   -1.5652261376  -3.0266958254  -0.7200825273
H   -0.9306120930  -2.5016186538   0.8442968742
H   -2.1433177534  -3.7596856783   0.7723059070
H   -4.0834477329  -0.7894041814   2.0248599421
H   -2.4153142020  -1.1756510961   2.4603540846
H   -3.6181225745  -2.4514716785   2.3821251302
H   -4.4930819041  -3.3210620238   0.1879639563
H   -4.0645239643  -2.5345128849  -1.3271937706
H   -5.0868108311  -1.7010560444  -0.1541272970
H   -1.3453983616   2.1494613410  -1.8134856203
H    1.2076571356  -1.5104815601  -2.4121981769
H    1.0771327608   0.7624317160   1.2403132298
H   -1.4928612259   4.2337056487   1.7692321487
H    3.6494503310  -1.7009961095  -2.1924428543
H    3.4835181697   0.5546982242   1.4507755449
*