! 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   1.7429223663   2.0350856535   1.7557968775
Cl   4.3941105869  -0.6368303394  -2.0156930762
O   -1.6700041289  -0.7179360357   0.7134135905
O   -0.6554658806   0.4040215830   2.3430504092
N   -1.4653385441   1.7076142850  -0.9668177622
N   -0.5106719748   2.3456356983  -1.6473810747
N   -1.9507048169   1.3646394130  -3.0521508890
C   -0.7861897182   0.3296807413   0.9556457479
C   -1.4207310583  -1.7141895820   1.7017580264
C   -0.8813298678  -0.8897688300   2.8788115405
C   -2.6908320937  -2.4781376681   2.0020290389
C   -1.4347909088   1.6311193250   0.4699934646
C    0.5521069238   0.0792614178   0.2591613374
C   -3.2319861827  -3.2709027708   0.8186209051
C    1.7101404437   0.7993833256   0.5423166853
C    0.6241940632  -0.8594034951  -0.7655883001
C   -4.4807879172  -4.0601331250   1.1808172747
C    2.8940640234   0.5842971360  -0.1466649907
C    1.7912396950  -1.0958597016  -1.4715102190
C   -2.3131017590   1.1204280573  -1.8164497063
C    2.9218913584  -0.3672291890  -1.1506286770
C   -0.8432533633   2.1166334991  -2.8910384863
H   -0.6504906465  -2.4083129798   1.3415941077
H   -1.6040591113  -0.8063407727   3.6945019716
H    0.0424218829  -1.3137751223   3.2795421251
H   -3.4510606082  -1.7822495095   2.3725440328
H   -2.4717411625  -3.1633577897   2.8270817298
H   -0.8854157605   2.4942537909   0.8385077530
H   -2.4524560762   1.6876310243   0.8570494947
H   -2.4585844495  -3.9547601090   0.4557884952
H   -3.4567892301  -2.5945427764  -0.0099472395
H   -0.2569111779  -1.4267885469  -1.0310174364
H   -5.2884726979  -3.4003707080   1.5043061560
H   -4.8495894015  -4.6357190056   0.3308531955
H   -4.2860894148  -4.7628937255   1.9935598794
H    3.7779949391   1.1577665677   0.0955055247
H    1.8092568890  -1.8354826971  -2.2597600473
H   -3.1673245839   0.5463766071  -1.4937946534
H   -0.2683715141   2.5106758596  -3.7147926847
*