! 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
Cl   5.4974539941   0.9557299794   0.0100365819
O   -1.0976091558   0.3908443416   1.1922101844
N   -0.3284983611  -2.0796101919  -0.2413856191
N   -0.1337655715  -2.2697592066   1.0657907254
N   -0.4714388303  -4.2263617016   0.0433360582
C   -1.3437113831   0.2137326460  -0.1828728825
C   -2.8197549344  -0.1776655123  -0.4511701944
C   -1.1995829103   1.5929629358  -0.8978768614
C   -3.5426596613   1.1629402448  -0.3410495600
C   -2.6359382236   2.1286712077  -1.0922512962
C   -3.4532333013  -1.3247207014   0.3639523088
C   -0.3190505388  -0.7458035238  -0.8065143986
C   -0.2974131958   2.6057414375  -0.1826348286
C   -3.9610373823  -0.9223075703   1.7470166465
C   -4.5944165399  -1.9536445840  -0.4329714183
C    1.1514390445   2.2090628859  -0.1089020391
C   -0.5285817522  -3.2531287131  -0.8380269923
C    1.9506899881   2.2719949056  -1.2488646823
C    1.7352098117   1.7559464561   1.0706984223
C    3.2830776105   1.8898062566  -1.2255075948
C    3.0676550940   1.3729980358   1.1170959867
C   -0.2314850398  -3.5717211868   1.1914216035
C    3.8315002044   1.4379298652  -0.0362342792
H   -2.8607610144  -0.4749759054  -1.5092090065
H   -0.7631479059   1.4145022073  -1.8860833466
H   -3.6223312233   1.4640615351   0.7057957567
H   -4.5563955010   1.1349081021  -0.7444919480
H   -2.8895895766   2.1391082696  -2.1541123077
H   -2.7417493242   3.1551384653  -0.7358024365
H   -2.7105973188  -2.1114618067   0.5148612909
H    0.6881211341  -0.3425077144  -0.6920275907
H   -0.5084169202  -0.8525989485  -1.8736749290
H   -0.6845409922   2.8159159656   0.8152073457
H   -0.3693538870   3.5443129649  -0.7401505685
H   -0.8466511897  -0.4604393578   1.5804636261
H   -4.8178691829  -0.2483503773   1.6846034898
H   -4.2931423443  -1.8072645557   2.2939395503
H   -3.1993399726  -0.4327668772   2.3512695878
H   -5.3794278762  -1.2265811198  -0.6541720453
H   -5.0575085509  -2.7722566731   0.1215597273
H   -4.2455348629  -2.3615406108  -1.3838721389
H   -0.7064316854  -3.3508744916  -1.8973309530
H    1.5300684632   2.6312013275  -2.1812851864
H    1.1433351578   1.6955564210   1.9738868588
H    3.8838900018   1.9500462111  -2.1230485064
H    3.5003720269   1.0246348313   2.0453946239
H   -0.1222492461  -4.0607011835   2.1467071163
*