! 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   -0.2811374580  -1.3695400313  -0.2973606043
O   -2.4807363458   0.1372480555  -1.8725602951
O   -1.0266856979  -1.6007614103   1.8026967141
O    0.0349611355   3.1899813900  -1.2543800836
N   -0.4856996224   1.3829095240   0.0273638381
N    1.7236238913   1.8010443187  -0.6679548584
N    3.5554914438   0.6519018547  -1.0778172792
C   -0.0752802925   0.5022024646   1.1169140274
C   -0.4534526236   1.0474360940   2.4931734859
C   -1.9183357114   1.6662453569  -0.0785947693
C   -0.5453357684  -0.9384288004   0.9220937211
C    0.3575338169   2.1868471687  -0.6582575716
C    0.0808024330   2.4511914901   2.7258815935
C   -2.6872041653   0.5069909922  -0.5895529570
C   -0.5065196237  -2.7467698463  -0.6392208947
C    0.7916473893  -3.5240920606  -0.7000639385
C   -3.6000205291  -0.3120068795  -0.0147967753
C    1.5500119501  -3.6740745857   0.6206112217
C    2.7737261549   2.6790163057  -0.5232363091
C    2.2598510900   0.5960786782  -1.0195662866
C   -3.9767563634  -1.2571169060  -1.0161536789
C   -3.2614022343  -0.9341066441  -2.1175018322
C    3.8900080838   1.9429864489  -0.7594373508
C    2.3013796634  -2.4540540223   1.0527675430
C    2.2448041394  -1.8986186750   2.2584303133
H    1.0142866702   0.4319860535   1.1029624040
H   -1.5329613910   1.0190273396   2.6541344161
H   -0.0249111426   0.3736545190   3.2366508040
H   -2.0535035580   2.5310849876  -0.7251699305
H   -2.3190092877   1.9484072067   0.8956126109
H   -0.1233892469   2.7685646961   3.7483906136
H    1.1627003951   2.4987472615   2.5839582851
H   -0.3746775906   3.1918933681   2.0669480956
H   -0.9730279623  -2.7309826053  -1.6235524558
H   -1.2097597990  -3.2037232308   0.0571606793
H    1.4480960026  -3.0916896860  -1.4614056624
H    0.5234215360  -4.5180328277  -1.0676136344
H   -3.9580025284  -0.2551528140   1.0008708025
H    2.2807896902  -4.4779093172   0.4816507746
H    0.8747875608  -4.0082234667   1.4128494146
H    2.6322039461   3.7109216380  -0.2502459141
H    1.6462668483  -0.2616774289  -1.2410935694
H   -4.6820155605  -2.0668688048  -0.9233757158
H   -3.2092402954  -1.3545243401  -3.1093070625
H    4.9164474634   2.2714577869  -0.7163638265
H    2.9730465653  -2.0243187451   0.3128180315
H    2.8570336134  -1.0419906633   2.5132008542
H    1.5954182409  -2.2803910242   3.0382444736
*