! 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  -5.5624751285   3.1409072748   1.7467848269
O    2.1089010203   1.3190186187   0.8682046919
O    3.7240736988  -2.4229758589  -0.9437663594
N    2.5668690366  -0.6089437895  -0.2231894418
N    1.6037555931  -2.7550229685  -0.2009321729
N   -0.2364871212  -3.8979609712  -0.5925811869
C    1.5852333064   0.0188153579   0.7122662160
C    3.6353287772   0.3507861323  -0.5866645446
C    2.9194861436   1.6477643282  -0.2333105125
C    0.1506150499   0.0914151398   0.1782266234
C    1.5980314951  -0.6283574732   2.0906962461
C    4.8781737400   0.1728193765   0.2838712499
C    3.9848693339   0.3294866382  -2.0672760351
C   -0.0365685434   0.6432127215  -1.2286539319
C    2.7283400325  -1.9130697135  -0.4793465525
C   -1.4641492354   0.4455874170  -1.7489233527
C   -2.5039398722   1.1097545566  -0.8907730523
C    1.5994107282  -3.8011846192   0.6901182255
C    0.4847119629  -2.8818972969  -0.9645398788
C   -2.6775123562   2.4918015567  -0.9282370554
C   -3.2965655838   0.3731143483  -0.0155592437
C    0.4436582562  -4.4751453821   0.4461988681
C   -3.6116377414   3.1239856851  -0.1227167719
C   -4.2367450713   0.9864515709   0.8001810997
C   -4.3862641666   2.3616707950   0.7384179951
H    3.6125803620   2.4358805710   0.0626201465
H    2.3304990969   2.0179792320  -1.0797725333
H   -0.3993512746   0.7134399602   0.8894931621
H   -0.3082995571  -0.8957979371   0.2540985461
H    1.0613424403   0.0107587348   2.7927452152
H    2.6157201928  -0.7576934617   2.4603920529
H    1.1004476190  -1.5956557598   2.0975754426
H    4.6451023164   0.2682951867   1.3453813621
H    5.6101954037   0.9432339355   0.0369195743
H    5.3526019530  -0.7934207992   0.1235199118
H    4.5267275556   1.2437876503  -2.3160965653
H    4.6204440890  -0.5104552795  -2.3369920070
H    3.0885667443   0.2999902243  -2.6890979553
H    0.2033812047   1.7088036083  -1.2537657185
H    0.6485356358   0.1582826492  -1.9302854131
H   -1.6817597819  -0.6233832389  -1.8220523317
H   -1.5203428347   0.8402959086  -2.7661101491
H    2.3865912275  -3.9498760635   1.4104069894
H    0.2702320063  -2.2141004154  -1.7847676470
H   -2.0782843032   3.0929570143  -1.6022139661
H   -3.1866442990  -0.7037029759   0.0341236216
H    0.0642767339  -5.3424734314   0.9632880040
H   -3.7355886786   4.1976018660  -0.1704265652
H   -4.8438327672   0.3942460548   1.4717081781
*