! 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   -0.1008588761  -1.9109472259   0.5269262517
O   -2.6217501003   0.3585310988  -1.7497649751
O    0.0400192444  -0.9362121742  -1.4731366997
O   -0.2385554720   3.7242007066  -0.7225672399
N   -0.3146417464   1.5343899900  -0.1232922664
N    1.6501185971   2.5111903113  -0.9866869603
N    3.7216630619   3.1823655395  -1.3155429129
C    0.3822079316   0.4093799647   0.4921439130
C    0.1786510463   0.3495250325   2.0073770659
C   -1.7562789163   1.6216631858   0.1272228940
C    0.0624448557  -0.8795823143  -0.2679314318
C    0.2933350120   2.6416064558  -0.6008229665
C    0.5766946019   1.6461516905   2.6945760343
C   -2.4913853023   0.4519040244  -0.4079937483
C   -0.3694566053  -3.1909523093  -0.0630381956
C   -0.7526757585  -4.1558299918   1.0345414375
C   -3.0815883004  -0.6141804709   0.1860668574
C    0.3880619793  -4.5805164943   1.9599522892
C    2.2615916724   1.5319474052  -1.7421767573
C    2.5806042410   3.4874695997  -0.7788673416
C   -3.5993906869  -1.4255283476  -0.8678829564
C   -3.2809324000  -0.7849432241  -2.0162852917
C    3.5325959212   1.9703343682  -1.9289912435
C    0.9456552410  -3.4852783722   2.8113438739
C    2.2258993178  -3.1394349970   2.8682417635
H    1.4551766841   0.5509201963   0.3406500052
H   -0.8469819056   0.0808720935   2.2672431900
H    0.8043410936  -0.4600099881   2.3851878995
H   -2.1278794500   2.5391854472  -0.3245837071
H   -1.9527234172   1.7035952598   1.1979341337
H    0.5159691360   1.5311119029   3.7771752045
H    1.6049759890   1.9277834609   2.4573736253
H   -0.0679641245   2.4853208698   2.4281032322
H    0.5173418232  -3.5367857334  -0.6016450540
H   -1.1840935378  -3.0948128024  -0.7834662821
H   -1.1454974161  -5.0485209134   0.5412752061
H   -1.5838245054  -3.7407634855   1.6125086035
H   -3.1353042572  -0.8053988418   1.2460500472
H    1.1871394893  -5.0389696796   1.3699793798
H    0.0008283484  -5.3664418624   2.6170326674
H    1.7415583026   0.6596947447  -2.0988037656
H    2.3597741768   4.3778814480  -0.2113687349
H   -4.1318514659  -2.3584818218  -0.7789157249
H   -3.4617012324  -1.0078719261  -3.0557887271
H    4.3199475537   1.4811880669  -2.4806954969
H    0.2310378323  -2.9576588731   3.4382314637
H    2.5729793912  -2.3522164439   3.5259074970
H    2.9792717389  -3.6321155177   2.2633317921
*