! 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
O   -3.4484741545   0.6726182593  -1.2485958538
O    1.2442888339   1.0928348342  -0.7514658332
N    0.7186046216  -0.5803572698   0.7016527550
C   -4.8537999674   0.5460844590  -1.4824467282
C   -2.8147501896  -0.1360144793  -0.3791796233
C   -0.6669414200  -0.7042458512   0.5651485147
C    3.0115917012   0.0365238649   0.4340752433
C   -1.4316207768   0.0534950161  -0.3123708298
C    3.8300908294   1.1236490732   0.7718224131
C   -5.2973536231   1.8595882407  -2.0925876272
C   -5.1456781098  -0.6327045933  -2.3937912405
C    1.5799717437   0.2501166256   0.0614939569
C   -3.4366274817  -1.0862101226   0.4251190679
C   -1.2888324091  -1.6593244683   1.3774148889
C    3.5342048506  -1.2541078000   0.3891343740
C   -2.6547609931  -1.8353424322   1.2965728390
C    5.1647367781   0.8619801287   1.0697921408
C    3.3188996964   2.5330727644   0.8462304161
C    4.8709723732  -1.4878828112   0.6710064027
C    5.6867770186  -0.4226712333   1.0166543718
H   -5.3744253042   0.4173006912  -0.5272353741
H   -0.9847884471   0.8001735989  -0.9489483538
H    1.1263280362  -1.1831961245   1.4007763886
H   -4.7998721478   2.0453462297  -3.0463173919
H   -6.3718810574   1.8403862879  -2.2747854171
H   -5.0894424691   2.6978519418  -1.4264823647
H   -4.6687813392  -0.4998002103  -3.3666897602
H   -6.2205863437  -0.7200745122  -2.5562662815
H   -4.8030665922  -1.5806827866  -1.9772394357
H   -4.5029615538  -1.2591608128   0.3956567603
H   -0.7026843142  -2.2578822535   2.0640646038
H    2.8999732906  -2.0863067565   0.1076481712
H   -3.1312270879  -2.5762127790   1.9254391695
H    5.8106887456   1.6848346823   1.3512631147
H    4.0530325205   3.1777626293   1.3282974620
H    3.1196529260   2.9439485187  -0.1436360590
H    2.3925746969   2.6069647969   1.4178307967
H    5.2677779995  -2.4930330300   0.6193277645
H    6.7311617638  -0.5879870033   1.2478823215
*