! 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   -3.8599812299  -0.7301232571  -1.5089630998
O   -1.0696418602  -0.8987181766  -0.7395572014
N   -2.1544193626   1.0898062653  -0.2171604270
N   -2.1388661414   1.9944799601   0.7676647119
N   -2.2210207644   3.0093605931  -1.2233995453
C   -4.4300168789  -1.1084809585   0.8645163607
C   -3.3610954493  -1.1085712892  -0.2520023342
C   -2.0648651879  -0.3314945893   0.0654764622
C   -4.9378304138   0.2908089657   1.2186387562
C   -5.6109637111  -1.9577141669   0.3806660295
C   -3.8519182616  -1.7683178562   2.1189256069
C    0.2434909698  -0.6591919280  -0.4791770712
C   -2.1976333309   1.7117497752  -1.4034707906
C    1.1464155327  -1.3105301157  -1.3155950392
C    0.7197834874   0.1574815907   0.5392427309
C   -2.1880424009   3.1281248538   0.1193477959
C    3.0099147542  -0.3417835888  -0.1076609436
C    2.5057289150  -1.1527249539  -1.1278852338
C    2.0895886776   0.3047264544   0.7123801805
C    4.4631984853  -0.1774160418   0.0925737809
C    5.3371174424  -0.1326064180  -0.9957144426
C    5.0009181494  -0.0636446323   1.3764448252
C    6.7025910063   0.0195721767  -0.8063387338
C    6.3657133588   0.0925681476   1.5658519404
C    7.2236539163   0.1339198549   0.4752746801
H   -3.0376423606  -2.1499099679  -0.3591890323
H   -1.8168762815  -0.4152885672   1.1260622918
H   -4.1764972131   0.9062589338   1.6970761622
H   -5.3167960997   0.8434260548   0.3537956531
H   -5.7718457435   0.2120788966   1.9188190106
H   -6.1370130753  -1.5050929738  -0.4607003177
H   -6.3384872041  -2.0788665559   1.1854824996
H   -5.2933512146  -2.9577591342   0.0749084766
H   -3.4654436431  -2.7681521952   1.9063810091
H   -4.6272200458  -1.8740125589   2.8798983486
H   -3.0456675665  -1.1910247843   2.5750849187
H   -4.4613682453   0.0168058017  -1.4110778165
H   -2.1870858116   1.1985363859  -2.3510477747
H    0.7778002876  -1.9532991065  -2.1052138982
H    0.0621323302   0.7017450525   1.2028160002
H   -2.1981318948   4.0769701948   0.6327128472
H    3.1828780603  -1.6921962752  -1.7781722938
H    2.4334336521   0.9648033087   1.4987186879
H    4.9485945679  -0.1964411165  -2.0047498831
H    4.3512530903  -0.1175115258   2.2413624564
H    7.3603434335   0.0565367091  -1.6653160924
H    6.7598470976   0.1730729962   2.5708479571
H    8.2892416649   0.2528287802   0.6229954121
*