! 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  -6.2683141732   1.6651406415  -1.3380685102
O    2.3904174470   1.6962769994   0.0279165849
O    2.4651698985  -1.7360542582   2.3190670792
N    2.2473230365  -0.5159544986   0.4147377516
N    1.9111169193  -2.8380771700   0.4181341869
N    0.6733493441  -4.3999547600  -0.5161098721
C    2.3971569057   0.7977410008   1.1076533665
C    2.4515199928  -0.3591460581  -1.0521621710
C    3.0277670463   1.0602398269  -1.0499767653
C    1.2217595246   1.1125410918   2.0303432863
C    3.7204914373   0.9159268862   1.8645981058
C    3.4628033370  -1.3277498629  -1.6483700494
C    1.1517480215  -0.3726994984  -1.8490128590
C   -0.1798001103   1.0462480033   1.4271023781
C    2.2402644836  -1.6468827299   1.1305951163
C   -0.6238967965   2.3020759472   0.6709090337
C   -2.0324585548   2.1774478171   0.1625490631
C    2.6662166858  -3.9855624683   0.4221569136
C    0.7109968487  -3.1559790354  -0.1395656361
C   -3.1180264137   2.2621644624   1.0327651110
C   -2.2927548089   1.9351221710  -1.1828472221
C    1.8921542972  -4.9262050845  -0.1813196782
C   -4.4197451456   2.1069611482   0.5829810350
C   -3.5882187286   1.7764001078  -1.6546355968
C   -4.6437616134   1.8616245321  -0.7630963521
H    4.1183443660   1.0451977803  -0.9293096507
H    2.7995200283   1.6010088900  -1.9680416361
H    1.3986527884   2.1080615683   2.4496895620
H    1.2767185392   0.4289762223   2.8779525603
H    3.7239961214   0.3374691397   2.7836273609
H    3.8780515473   1.9620123673   2.1300865195
H    4.5708466023   0.5912242417   1.2643369192
H    4.3477149272  -1.4310175573  -1.0191078628
H    3.7924446800  -0.9370972557  -2.6130186105
H    3.0503063702  -2.3173253842  -1.8360810378
H    1.3611019061  -0.0929234665  -2.8826587344
H    0.6853572027  -1.3542340141  -1.8787531980
H    0.4256700695   0.3390590815  -1.4561230858
H   -0.2800950828   0.1691827519   0.7814402811
H   -0.8819208705   0.8783936688   2.2477057250
H    0.0479472784   2.5024387112  -0.1627724710
H   -0.5493595868   3.1612829908   1.3436914121
H    3.6670577998  -4.0161199022   0.8180793290
H   -0.1019892707  -2.4500613890  -0.1991993317
H   -2.9510419365   2.4582970748   2.0854610023
H   -1.4728550748   1.8748475500  -1.8885912068
H    2.1472872926  -5.9524922287  -0.3937684946
H   -5.2474516381   2.1797365879   1.2755924878
H   -3.7655060200   1.5915281937  -2.7055747348
*