! 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  -0.7860223839  -0.2209038452  -1.9508577546
Cl   3.6907005878   3.4716913670  -1.6961211631
Cl   0.2181899613   4.3013763135   0.7478644914
S    0.9347721891  -2.7433069955   0.2879068067
N   -2.9701186593  -3.4919368574   0.2331566174
N   -1.4247945202  -1.3591489393   0.7302773778
N   -3.7691214554  -3.6964055462   1.2816251282
N   -4.9244318642  -2.8387627429  -0.4338216067
C   -1.5559999849  -3.7086808344   0.3184406717
C    1.8445940907  -1.4646118409   1.1995809382
C   -0.7870826755  -2.4140003392   0.4925816847
C    2.2748736111  -0.2460559440   0.4318621828
C    2.4833373367  -0.2522231386  -0.9416943805
C    2.5457097713   0.9200677210   1.1408429656
C   -0.9533653925  -0.0581798167   0.7444417091
C    2.9210284608   0.8852710238  -1.6014615953
C    2.9940407268   2.0629845870   0.4991318724
C   -3.6667822719  -2.9684292509  -0.7767785864
C   -0.6680481837   0.6163443844  -0.4451071913
C   -0.9019844377   0.6674567557   1.9329909431
C    3.1666880736   2.0380882513  -0.8741953144
C   -0.3185849832   1.9560643540  -0.4538985541
C   -0.5420547848   2.0023899617   1.9446626351
C   -0.2516754058   2.6367122140   0.7473717388
C   -4.9306149713  -3.2986918705   0.8329820533
H   -1.2088617807  -4.2267843744  -0.5783128321
H   -1.3630235819  -4.3696873903   1.1627322881
H    2.7279459203  -2.0051673000   1.5507333202
H    1.2859501808  -1.2006956530   2.0966857118
H    2.2863133751  -1.1433551141  -1.5230397688
H    2.4017109507   0.9479937181   2.2138257813
H    3.0630138719   0.8669630365  -2.6735561935
H    3.1868243971   2.9631313040   1.0658446158
H   -3.2231115156  -2.7037967717  -1.7241102528
H   -1.1481913543   0.1699285309   2.8619752660
H   -0.0975493547   2.4532911121  -1.3878074590
H   -0.4942335802   2.5387633115   2.8822681532
H   -5.8209325041  -3.3474109461   1.4407423737
*