! 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   5.4200958455  -0.4586650111   0.6102067292
O   -0.2812900699  -0.4161383389  -0.7316150679
O   -3.2074735179  -0.0237136157  -1.2579268622
N   -1.3378786056   1.5524852789  -0.0502068502
N   -1.4586197247   2.3375943188   1.0266454051
N   -1.4940160575   3.5567961483  -0.8503301690
C   -2.9416296189  -1.8875332475   0.2319262811
C   -2.5541833336  -0.5680619251  -0.4077622207
C   -1.2671070814   0.1230846287   0.0922341559
C   -1.7321928165  -2.7404256250   0.6225417124
C   -3.7252355063  -1.5022187021   1.5008340100
C   -3.8428080109  -2.6777505805  -0.7141047666
C    1.0278492310  -0.3735241604  -0.3508272947
C   -1.3675290179   2.2928472458  -1.1657502356
C    1.5067357066   0.3357059362   0.7415738295
C    1.9013388329  -1.1044283475  -1.1486781261
C   -1.5503525259   3.5281288312   0.4979117118
C    2.8644013545   0.3037927708   1.0358540137
C    3.2520321385  -1.1306490007  -0.8566729217
C    3.7278701626  -0.4256068945   0.2397154732
H   -1.0929578603  -0.0732024413   1.1545140037
H   -2.0877495581  -3.6616796727   1.0865209948
H   -1.1274154438  -3.0225223240  -0.2393343258
H   -1.0827368219  -2.2591475888   1.3553778638
H   -4.0324590094  -2.4096238335   2.0233682711
H   -4.6243952053  -0.9323655188   1.2626740386
H   -3.1285114893  -0.9140118910   2.2016934187
H   -4.1540742140  -3.6066811599  -0.2337151046
H   -3.3203655329  -2.9439810225  -1.6348328594
H   -4.7450902481  -2.1298914369  -0.9840958691
H   -1.2785954213   1.8849259548  -2.1595673206
H    0.8643779529   0.9287603510   1.3786683636
H    1.5228076173  -1.6553970883  -2.0000189183
H   -1.6555585887   4.4132906293   1.1056034351
H    3.2325862198   0.8582459110   1.8880453185
H    3.9236624058  -1.7028606331  -1.4818994418
*