! 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   1.4790327145   0.3589168306   3.0875282151
Cl  -4.6120115372  -2.5402683811  -2.6676121457
Cl   3.7389749975  -3.6080744031   0.2580504186
S   -1.5420471565   2.9612627602   0.1514302136
N    2.2190303677   2.0777256527  -0.4959016655
N   -0.1635120845   0.7942444169   0.6770077012
N    2.6882092918   2.4727414764   0.6887994679
N    4.2190857774   1.2533920750  -0.3993307935
C    0.8865598543   2.4162765545  -0.9076389233
C   -2.7728524837   1.8897593741   0.9541420591
C   -0.1709783381   1.8776644067   0.0358942197
C   -3.2409838504   0.7805361414   0.0619992944
C   -2.9335373897  -0.5448241619   0.3484747799
C   -3.9902225066   1.0604513429  -1.0780668723
C    0.7955492037  -0.1958437581   0.5415101709
C   -3.3534698542  -1.5727007931  -0.4837805821
C   -4.4182874032   0.0471696175  -1.9195593384
C    3.1403941322   1.3493331808  -1.1342071929
C    1.6133602340  -0.5355981599   1.6201229132
C    0.8867612893  -0.9667038988  -0.6165558631
C   -4.0897196348  -1.2656719968  -1.6152079888
C    2.5265065822  -1.5724092357   1.5374041816
C    1.7831796209  -2.0166075874  -0.7125205889
C    2.6042366068  -2.3049692875   0.3648974911
C    3.8883465467   1.9538632267   0.7054363036
H    0.7155107949   2.0145076187  -1.9076092787
H    0.8002677021   3.5017189864  -0.9862276348
H   -3.5901106441   2.5668901503   1.2088751279
H   -2.3534213737   1.5147435528   1.8863797467
H   -2.3573241494  -0.7864960490   1.2312619864
H   -4.2453499861   2.0849843887  -1.3218864339
H   -3.1026185874  -2.5980666954  -0.2478523120
H   -5.0008476596   0.2811376041  -2.8003314452
H    2.9796315722   0.9239548361  -2.1124681747
H    0.2340412088  -0.7459290896  -1.4517681516
H    3.1618323344  -1.8051346328   2.3809470342
H    1.8357619200  -2.5996416298  -1.6216568388
H    4.5541561986   2.0861480610   1.5440000377
*