! 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   2.2231446838  -1.6297695789   2.5579084540
Cl  -6.7992450024   1.3989087749  -1.3978339304
O    4.1779526521  -0.8827950186   0.4732732932
O    3.5804201757   0.4203674076  -1.2204551592
O   -2.1602307324  -1.8086595368   0.1819930652
N    2.2583584948   2.2018374677   0.7686104420
N    1.1724696866   2.1966047848   1.5448663941
N    0.9267110422   3.6564320161  -0.1335105026
C    3.2182746798   0.0447357591   0.0757798181
C    4.6301683081  -1.5879493837  -0.6819922099
C    3.3353285123   1.2713772466   0.9879959131
C    4.0787867149  -0.7499411696  -1.8460495182
C    1.7976391696  -0.5171432818   0.0962057536
C    4.1581792195  -3.0244303099  -0.6919292788
C    1.2708356512  -1.2363010040   1.1651808739
C    0.9315053770  -0.2279300210  -0.9549486918
C   -0.0518127127  -1.6484398608   1.1906048793
C   -0.3905568672  -0.6337947691  -0.9620682617
C   -0.8802076922  -1.3418968168   0.1244704991
C    2.0948495575   3.0704662050  -0.2332327750
C    0.4031889120   3.0823945330   0.9681052823
C   -3.2000237064  -1.0116514738  -0.2033422718
C   -4.2956927584  -1.6425332510  -0.7747538468
C   -3.2131594152   0.3604991976   0.0104379525
C   -5.4094566111  -0.9023485706  -1.1359220327
C   -4.3221985087   1.1029394639  -0.3628673272
C   -5.4132471946   0.4684147549  -0.9342512113
H    5.7226837728  -1.5619201147  -0.6659046096
H    4.2888877923   1.7678516864   0.8071736174
H    3.3042356215   0.9715515868   2.0326630162
H    4.8454474505  -0.4597853182  -2.5637791959
H    3.2859977773  -1.2803433674  -2.3859294969
H    4.5405282723  -3.5725106453   0.1693322419
H    4.5228468539  -3.5262435090  -1.5900681676
H    3.0693487694  -3.0948429573  -0.6885975832
H    1.2947685518   0.3344369172  -1.8035961114
H   -0.4412325363  -2.2010950806   2.0352212645
H   -1.0203421792  -0.3942318426  -1.8087402279
H    2.8418928634   3.2459578648  -0.9908762024
H   -0.5685903223   3.3348469681   1.3630651369
H   -4.2828792091  -2.7127893118  -0.9335226603
H   -2.3730378741   0.8633935665   0.4708208221
H   -6.2625699590  -1.3981693538  -1.5781328921
H   -4.3291175314   2.1713378904  -0.1971893424
*