! 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   4.7953177670   3.4175334597   1.2984825213
O   -2.6316418028  -1.4519793544   1.1626047083
N   -1.0277954268  -2.8260248890  -0.8834491202
N   -0.8309607640  -3.3567933005   0.3259704815
N    0.5680068566  -4.2747106358  -1.1510719331
C   -2.2069848768  -0.7959152720  -0.0159229639
C   -3.3222976935   0.2402121552  -0.3400474057
C   -0.9413384616   0.0632641762   0.3173829342
C   -3.0135934892   1.3308346455   0.6930434444
C   -1.4933439867   1.4639896742   0.6707237664
C   -2.0486303523  -1.8246050965  -1.1405830450
C    0.1694572978   0.1380167501  -0.7408605769
C   -4.7362085597  -0.3117635953  -0.1851254821
C   -3.1879890494   0.8082743696  -1.7567309160
C    1.3349628211   0.9570442312  -0.2568968026
C   -0.1876451692  -3.3859539580  -1.7543485184
C    1.5945124161   2.2263995570  -0.7627725198
C    2.1775338027   0.4631858789   0.7376877131
C    2.6548635083   2.9899388884  -0.2934530999
C    3.2403658774   1.2089028924   1.2209969811
C    0.1372656584  -4.2159971940   0.1204144223
C    3.4689714100   2.4735632830   0.6999294814
H   -0.4912274785  -0.3838817988   1.2081082328
H   -3.3603320612   1.0174633563   1.6805333602
H   -3.5206285851   2.2701712691   0.4617491519
H   -1.1968445812   2.1898918911  -0.0910367666
H   -1.0945091241   1.8371341708   1.6144415139
H   -1.7800850423  -1.3533661912  -2.0836471689
H   -3.0015381011  -2.3378916075  -1.2916551121
H   -0.2092632107   0.5666073655  -1.6712482778
H    0.5350190896  -0.8606022614  -0.9847533204
H   -4.9305264850  -1.1447688309  -0.8651323384
H   -4.9443959294  -0.6510386269   0.8280517005
H   -5.4649712049   0.4656301867  -0.4249495759
H   -2.1887311715   1.1719022074  -1.9977638746
H   -3.4601572129   0.0760794562  -2.5196192561
H   -3.8683520043   1.6531612536  -1.8782158706
H   -1.9948699441  -2.1574044223   1.3547214105
H   -0.1600218633  -3.1150230636  -2.7982365837
H    0.9652935976   2.6354739764  -1.5439934480
H    2.0097346177  -0.5267285199   1.1462397996
H    2.8384146889   3.9747309906  -0.7016796783
H    3.8818214780   0.8057122039   1.9931520835
H    0.5423186049  -4.8194729767   0.9175536060
*