! 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  -5.4574483332  -0.7675251707  -0.1393620175
O    3.2540816110   1.4517818527   1.0108768718
O    1.8667632933  -1.5201115708  -1.9545535291
N    2.5144940650  -0.3380717595  -0.1326253942
N    0.5079734932  -1.5756717266  -0.1440313300
N   -1.6191325876  -2.1120847846   0.0637952237
C    2.2388899055   0.4812775990   1.0896318316
C    3.8438354268   0.0057562330  -0.6966492144
C    4.3921614133   0.8345925678   0.4630892560
C    0.9010646075   1.2153391569   1.0785416565
C    2.4001183098  -0.3134107311   2.3846299021
C    4.7162906681  -1.2167616207  -0.9367962844
C    3.7388920743   0.8716265928  -1.9503662072
C    0.6302853796   2.0948185903  -0.1329879970
C    1.6862363362  -1.1342494177  -0.8182296861
C   -0.6751236316   2.8887627155  -0.0001943455
C   -1.8993269463   2.0177902841  -0.0231422733
C    0.4241729854  -2.4207660656   0.9383151537
C   -0.7536653133  -1.4527687477  -0.6458827933
C   -2.4683578714   1.6308570244  -1.2342235546
C   -2.4711268364   1.5349546823   1.1508949334
C   -0.8957918359  -2.7319965167   1.0465352788
C   -3.5636877752   0.7820933723  -1.2806873421
C   -3.5622898457   0.6799284598   1.1257035790
C   -4.0972214221   0.3064767425  -0.0946105865
H    4.9064908749   0.2033793611   1.2000030704
H    5.0902242138   1.6043251049   0.1325942334
H    0.8966689514   1.8390454106   1.9788376031
H    0.0937963623   0.4973559691   1.2265052755
H    2.5524322917   0.3846769678   3.2090042345
H    3.2518100471  -0.9935929302   2.3557563555
H    1.5126326637  -0.8948618525   2.6209106572
H    4.4115024454  -1.7854363005  -1.8127558614
H    4.7134680918  -1.8834938281  -0.0729410609
H    5.7463208672  -0.8933073934  -1.0998204059
H    4.7407100523   1.1644880178  -2.2695390818
H    3.2713440093   0.3442964003  -2.7780256988
H    3.1737070365   1.7851362417  -1.7616680296
H    1.4486148513   2.8054611919  -0.2631467293
H    0.5895783663   1.5012611821  -1.0510766335
H   -0.7258584967   3.6091496184  -0.8197402432
H   -0.6487404966   3.4726728066   0.9239581087
H    1.2884487918  -2.7565877782   1.4842633353
H   -0.9689822617  -0.8450927902  -1.5105932032
H   -2.0523481545   1.9973077457  -2.1657188839
H   -2.0616159223   1.8285531538   2.1103017575
H   -1.3598523875  -3.3767471810   1.7767286199
H   -3.9902642379   0.4951498607  -2.2325890719
H   -3.9848805808   0.3105582012   2.0503779235
*