! 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  -0.1221576407  -2.2654476392  -2.0904761705
Cl  -4.5650438989  -1.9640274709   0.8843697140
O    3.2182162176  -0.2654589653   0.6697267230
N    1.9642815944  -0.7497418311   0.8705226081
N    0.2048642374   3.8768057135  -0.0665964870
C    1.4587128751   0.5154026839  -1.1932712688
C    1.1423925104  -0.3968031817  -0.0322262486
C   -0.2574699060  -0.8204457798   0.1925997120
C    1.4745493107   1.9466860989  -0.7216912533
C   -0.9435560795  -1.6340093821  -0.7053903765
C   -0.9410567955  -0.3853677163   1.3248595413
C    2.6541200466   2.6339845701  -0.4644965720
C    0.2793850587   2.6284810851  -0.5061431064
C   -2.2652335664  -1.9944953006  -0.5052044010
C   -2.2631022264  -0.7285103566   1.5514636906
C   -2.9138231270  -1.5282546685   0.6268397072
C    2.5881989744   3.9426441697  -0.0134199162
C    1.3419585399   4.5178789578   0.1763047446
C    4.0775487030  -0.6960648856   1.7086199367
H    2.4171989646   0.2516508893  -1.6417481834
H    0.7024412806   0.3990736958  -1.9686728481
H   -0.4283369898   0.2457435149   2.0386956622
H    3.6129563062   2.1584305481  -0.6254371593
H   -0.6677573334   2.1371478912  -0.7105413961
H   -2.7745242396  -2.6333165177  -1.2132801929
H   -2.7748086514  -0.3716718961   2.4344264563
H    3.4871269394   4.5093054540   0.1885088628
H    1.2568732026   5.5384514096   0.5322449550
H    3.7464459491  -0.3336128737   2.6844958555
H    5.0560408686  -0.2724242169   1.4891341708
H    4.1627652301  -1.7845910497   1.7405388730
*