! 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   5.2530089482   4.0241887527   0.1958171883
O   -1.4133997185  -1.4846458199   1.4446077843
N   -1.4059832139  -2.8266425670  -0.8986823364
N   -0.1854477588  -3.2065067591  -0.5156671924
N   -1.4380704750  -4.9953356550  -0.9921367718
C   -1.5677554982  -0.6370580105   0.3381631778
C   -2.7523493754   0.3236692271   0.5897335086
C   -0.4065941903   0.3748293331   0.2020783389
C   -2.4985928978   1.4706456786  -0.4042986189
C   -0.9850240053   1.4693771791  -0.6946213675
C   -4.1855042155  -0.2187505150   0.5337862181
C   -1.7906193625  -1.4377306707  -0.9823072903
C    0.9482744220  -0.1692623747  -0.2491058019
C   -4.4171973570  -1.4490031338   1.4052936716
C   -5.1666912061   0.8834696527   0.9314297598
C    2.0274954015   0.8734564133  -0.1500032335
C   -2.1423521860  -3.9028397433  -1.1761960324
C    2.6638177025   1.1189535390   1.0649211541
C    2.4075800778   1.6332577318  -1.2526151135
C    3.6518316678   2.0843702898   1.1824177168
C    3.3924782776   2.6060703007  -1.1563402241
C   -0.2507024267  -4.5137723635  -0.5849086415
C    4.0096702577   2.8219440005   0.0647275308
H   -2.5930884283   0.7059862309   1.6068560557
H   -0.2748601147   0.7914702967   1.2085215115
H   -2.8335611534   2.4259590403  -0.0014294302
H   -3.0685152377   1.3075287919  -1.3234648852
H   -0.7939396836   1.2428216707  -1.7475113392
H   -0.5216732613   2.4368814410  -0.5027904456
H   -4.4190152504  -0.4906977474  -0.5031832696
H   -1.2534239713  -0.9808389280  -1.8148920976
H   -2.8411093945  -1.4427570839  -1.2680949153
H    0.8884560258  -0.5319516093  -1.2784865925
H    1.2307412070  -1.0282485842   0.3633522234
H   -0.6185858973  -2.0194245782   1.3252161172
H   -4.1650119654  -1.2524840590   2.4496429198
H   -5.4687669829  -1.7416684607   1.3722198723
H   -3.8331072890  -2.3109156864   1.0846009582
H   -5.1057219458   1.7520297278   0.2743577757
H   -4.9805138742   1.2271281408   1.9523272579
H   -6.1958606122   0.5217716301   0.8903803551
H   -3.1663519402  -3.8450154027  -1.5110784638
H    2.3942218074   0.5403026894   1.9408218537
H    1.9350514412   1.4636393122  -2.2126929690
H    4.1391455632   2.2529220441   2.1334943039
H    3.6750976712   3.1825179491  -2.0270599569
H    0.5897893487  -5.1407021310  -0.3303263844
*