! 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   5.5538077421  -0.0908769002   0.2544145517
O   -0.1911086223  -0.6478601954  -0.7481410227
O   -2.7654796615  -0.5968533365  -1.5925123773
N   -1.2668156935   1.2934452485   0.0171219925
N   -1.3151163088   2.0275076555   1.1343533080
N   -1.4033530115   3.3377200083  -0.6774052844
C   -3.3310718044  -1.5756052584   0.5325290866
C   -2.4881922707  -0.7804823917  -0.4358070865
C   -1.1787735873  -0.1478315695   0.0918547792
C   -2.4787942027  -2.7060781755   1.1253464416
C   -3.7961440197  -0.6252467208   1.6462427431
C   -4.5394240159  -2.1629303928  -0.1876654514
C    1.1254412859  -0.4737911504  -0.4362274271
C   -1.3225387861   2.0889200021  -1.0599953120
C    1.5927075796   0.2256035344   0.6682842189
C    2.0233027880  -1.0584340225  -1.3238857759
C   -1.3997323356   3.2445848189   0.6689580059
C    2.9617406520   0.3381457922   0.8779212661
C    3.3843635568  -0.9449214976  -1.1128611589
C    3.8484240157  -0.2427689169  -0.0093105609
H   -0.9959078895  -0.3842709893   1.1420453448
H   -3.1007405647  -3.3189254054   1.7802521528
H   -2.0742423605  -3.3589743536   0.3495765561
H   -1.6462620859  -2.3454245062   1.7319576637
H   -4.4105998322  -1.1799674627   2.3573476287
H   -4.4023764466   0.1920193627   1.2515976861
H   -2.9726135767  -0.1882290984   2.2137997262
H   -4.2467355924  -2.8513158422  -0.9820819988
H   -5.1718369534  -1.3908639823  -0.6277567294
H   -5.1519167025  -2.7227389403   0.5206877863
H   -1.2901351625   1.7273436646  -2.0755347906
H    0.9324930443   0.7011727506   1.3808378699
H    1.6522073128  -1.6041452508  -2.1822388040
H   -1.4564690407   4.1008329640   1.3232569067
H    3.3209782591   0.8875498681   1.7374740060
H    4.0749379341  -1.4029253655  -1.8080074911
*