! 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  -5.2101122177  -1.0562508446   0.5613079064
O    3.0820759620   1.6126432292   0.5673088290
O    2.4196696242  -2.0232297905  -1.8290391393
N    2.5854241862  -0.4395745455  -0.2173655548
N    0.5857618265  -1.6574162211  -0.5686766814
N   -1.5327793119  -2.1209081479  -0.9578791307
C    2.0318337897   0.6788100236   0.6181005082
C    4.0314345777  -0.2131497797  -0.4723676143
C    4.2871880338   0.8883649895   0.5515384503
C    0.8036485134   1.3307949539  -0.0064771978
C    1.7946719156   0.2610232342   2.0730281453
C    4.8867072727  -1.4345708411  -0.1745501569
C    4.2918492559   0.3284737569  -1.8777630750
C    0.3625278952   2.6104381435   0.6971705681
C    1.9384660880  -1.3830942261  -0.9161971791
C   -0.9411318518   3.1625862487   0.1091816152
C   -2.0681962692   2.1722047851   0.2041466032
C    0.0388181769  -2.0268072797   0.6383170670
C   -0.4085901101  -1.7575309641  -1.4962422797
C   -2.5286450275   1.4934591572  -0.9192418274
C   -2.6259682932   1.8496292265   1.4399801077
C   -1.2669476652  -2.2993394502   0.3720704453
C   -3.4988941359   0.5072551748  -0.8228115525
C   -3.5985065667   0.8695459444   1.5574709493
C   -4.0210322274   0.1992594560   0.4201282579
H    4.5277339074   0.4758971473   1.5404335369
H    5.0989062758   1.5535954705   0.2569771885
H   -0.0251557378   0.6248931964   0.0206183210
H    1.0087502966   1.5430197714  -1.0605073648
H    2.4974583792  -0.5027105725   2.4058197919
H    0.7871988614  -0.1161000090   2.2330905269
H    1.9163411283   1.1273200218   2.7233291585
H    4.7908608501  -2.2076003008  -0.9336406705
H    4.6373618620  -1.8687313032   0.7947895964
H    5.9363954207  -1.1367726072  -0.1426596722
H    3.7246297103   1.2415474679  -2.0647185019
H    5.3509987518   0.5704388057  -1.9820050982
H    4.0426816121  -0.3931403755  -2.6514445331
H    0.2128120554   2.4248428172   1.7641408928
H    1.1345791705   3.3783296537   0.6206402721
H   -0.7819703463   3.4423606545  -0.9352146711
H   -1.2016411266   4.0811077732   0.6409200936
H    0.6196127093  -2.1214665573   1.5378010256
H   -0.2445896801  -1.5251658346  -2.5369675866
H   -2.1102704555   1.7205605269  -1.8925819148
H   -2.2940221732   2.3646771367   2.3341483611
H   -2.0244118756  -2.6263649672   1.0666861272
H   -3.8271527848  -0.0222708889  -1.7060491752
H   -4.0167185502   0.6297963506   2.5260374061
*