! 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  -5.9869893814   1.9197174071  -1.9702120060
O    2.7802034273   1.6779852841   0.0371388401
O    1.9891924256  -1.6908897612   2.2890192284
N    2.3596592412  -0.5064774324   0.3888377990
N    1.7659545977  -2.7759254209   0.3073823333
N    0.5584432355  -4.2616412073  -0.7781483759
C    2.5226566612   0.7947276752   1.0997216040
C    2.8001189692  -0.3898075268  -1.0271112695
C    3.5036551309   0.9681619712  -0.9346323588
C    1.2492342174   1.2609713234   1.8008981799
C    3.7071833675   0.7782986561   2.0634221356
C    3.7970366130  -1.4536907745  -1.4641996231
C    1.6347524788  -0.2982086842  -2.0065148896
C    0.0038171332   1.3025126788   0.9280929505
C    2.0573557644  -1.6081424996   1.0807592675
C   -1.2197760979   1.7904461594   1.7065604083
C   -2.4396290142   1.8385709387   0.8318659838
C    2.4495550032  -3.9642063906   0.3872599503
C    0.6231977278  -3.0222260155  -0.3882275983
C   -3.2270680349   0.7057945136   0.6403059974
C   -2.7785764927   2.9976005300   0.1388642286
C    1.6985946607  -4.8574600032  -0.3114934725
C   -4.3177960603   0.7203420992  -0.2161559176
C   -3.8659083354   3.0337398038  -0.7217323081
C   -4.6269351128   1.8889806975  -0.8938250086
H    4.5574397700   0.8491336576  -0.6510479632
H    3.4693066682   1.5161242084  -1.8763061350
H    1.4559443775   2.2628730169   2.1901994129
H    1.0729073549   0.6330389638   2.6750977976
H    3.5188942435   0.1549143926   2.9332181066
H    3.8922430857   1.7940588064   2.4152796128
H    4.6191114257   0.4169003875   1.5858021081
H    4.5630218397  -1.6299274998  -0.7078212866
H    4.3033763625  -1.1045261208  -2.3661924302
H    3.3294142694  -2.4036978613  -1.7154217127
H    1.1008032533  -1.2403176845  -2.1093909834
H    0.9201605166   0.4726014016  -1.7191287045
H    2.0165354874  -0.0443323753  -2.9966121439
H    0.1640936470   1.9580030942   0.0689421748
H   -0.2148739215   0.3091101338   0.5261129288
H   -1.0187767317   2.7827520276   2.1187705245
H   -1.3964038856   1.1275665277   2.5577499950
H    3.3939641232  -4.0537500461   0.8972229114
H   -0.1316979629  -2.2676224837  -0.5453439503
H   -2.9906735180  -0.2106275971   1.1683317492
H   -2.1854346816   3.8950689958   0.2690503880
H    1.9187020769  -5.8960675241  -0.5026307218
H   -4.9173855822  -0.1701316574  -0.3497475153
H   -4.1129358239   3.9454735187  -1.2489295207
*