! 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    2.2158761499  -2.6517342982  -1.1560787786
O    2.1780061755  -1.7249366265   0.8696409463
O    2.1499504472   1.0135945757  -0.5505210728
O    1.4437074719   3.2504932142   0.8028163358
N    0.6460527900  -1.1607886520  -0.7744521631
N    0.1838358675  -0.0251343248  -0.1671901479
C    0.6110062262  -1.3271066186  -2.2180436852
C   -1.2087731667   0.0323609804   0.1512589386
C    1.4032566640  -2.6195259263  -2.3391672021
C   -1.6585456268  -0.4700707187   1.3774017936
C   -2.0938692754   0.5875439950  -0.7842120831
C    1.7218240186  -1.8221737506  -0.2374703737
C    1.0333654690   1.0470348212  -0.0836792975
C   -3.0258732801  -0.4405663284   1.6377595985
C   -3.4507722543   0.6036087294  -0.4779603543
C   -0.7416551771  -1.0123282378   2.4314711091
C   -1.6555469378   1.1651826003  -2.0995854208
C   -3.9161028505   0.0841671875   0.7179264739
C    0.4807648960   2.2593102458   0.6550468780
C    2.3434731890   3.0247583412   1.8669180943
H    1.0905001157  -0.4915582336  -2.7323531704
H   -0.4052799736  -1.4431958550  -2.5886295576
H    0.7560756091  -3.4970687151  -2.3419669735
H    2.0524584872  -2.6466173565  -3.2102959631
H   -3.3917238459  -0.8287260256   2.5807993739
H   -4.1488439359   1.0305475420  -1.1877430275
H   -0.9085672005  -0.4913534092   3.3757877144
H   -0.9428679979  -2.0697976351   2.6130844160
H    0.3104059577  -0.9183278635   2.1825917989
H   -2.2121049935   2.0775587119  -2.3147027914
H   -0.5986672980   1.4171836319  -2.1492225213
H   -1.8611265970   0.4734477827  -2.9187651050
H   -4.9756810576   0.1006802461   0.9384619589
H    0.0578033591   1.9445165762   1.6197690684
H   -0.3474092818   2.6861604324   0.0808463024
H    3.0063623018   3.8875313651   1.9214232595
H    2.9583897146   2.1316697429   1.7248623272
H    1.8195582564   2.9335452967   2.8251719465
*