! 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   -4.5864648255   0.5146411990  -0.1493391255
O   -1.2739233950  -0.7502121271  -0.4829659119
N   -2.1424093821   1.3697658444  -0.8378866304
N   -2.1178359120   2.5831345551  -0.2853664881
N   -2.0880762630   2.7367324319  -2.5173822084
C   -3.9409604047  -1.4518251851   1.0394109303
C   -3.6072073203  -0.4906101685  -0.1241461613
C   -2.2126529813   0.1701402639  -0.0218130856
C   -5.2647911281  -2.1445283431   0.7004305891
C   -2.8712820604  -2.5328012167   1.2098463978
C   -4.0993330152  -0.6947389789   2.3601926669
C    0.0512517711  -0.5633397647  -0.2403972470
C   -2.1269777636   1.4732097787  -2.1714083026
C    0.8912112920  -1.5678608662  -0.7126685288
C    0.5930007243   0.5302234535   0.4238252515
C   -2.0808945677   3.3714146340  -1.3279730209
C    2.8275584531  -0.3802535221   0.1281365588
C    2.2570109895  -1.4729138626  -0.5298184095
C    1.9680612991   0.6073446944   0.6006958249
C    4.2893623141  -0.2681421380   0.3004336943
C    4.8370278394   0.2726349552   1.4655155115
C    5.1603261385  -0.6900940453  -0.7061647070
C    6.2103954044   0.3931754828   1.6162433739
C    6.5337240858  -0.5722766413  -0.5544123017
C    7.0653069570  -0.0279388839   0.6067026052
H   -3.6158574940  -1.0737903056  -1.0566961235
H   -2.0121853518   0.4999517848   1.0020850013
H   -6.0886263295  -1.4375640756   0.6025178812
H   -5.1930296443  -2.7073822055  -0.2338191430
H   -5.5328639013  -2.8539891129   1.4861145613
H   -1.9237314747  -2.1450442851   1.5850965553
H   -2.6726596711  -3.0688116351   0.2798516620
H   -3.2177997327  -3.2685881990   1.9387207955
H   -3.1869845334  -0.1741126179   2.6608987632
H   -4.3355948281  -1.3971488870   3.1625041297
H   -4.9056245779   0.0380092012   2.3254321106
H   -4.7241018536   0.8127116831  -1.0527482270
H   -2.1351619918   0.6251556638  -2.8385379940
H    0.4681347816  -2.4269134620  -1.2181884457
H   -0.0153239988   1.3428868567   0.7965665617
H   -2.0500138512   4.4451027243  -1.2292313643
H    2.8851428258  -2.2771298365  -0.8918943388
H    2.3691749896   1.4815570513   1.0979419015
H    4.1867366278   0.5873214346   2.2725186212
H    4.7634659289  -1.0931549594  -1.6298729064
H    6.6137416422   0.8114042823   2.5296277909
H    7.1896951363  -0.8981422244  -1.3514584807
H    8.1370853675   0.0665812471   0.7241568982
*