! 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   0.4881470374   1.2120626376   1.3176899664
Cl   4.9458524625   2.2103124974   0.6298237558
Cl  -2.9932565232   4.7527403761  -0.7210610753
S    0.3762462151  -2.9481232638  -0.1732360858
N   -2.4076997788  -2.7115962359   1.0555518670
N   -0.4486784291  -0.5676422811  -0.9042048372
N   -2.0490296311  -3.8074636705   1.7265016521
N   -3.9112024073  -4.1824658547   0.5428105882
C   -1.6033168796  -1.5169311346   1.0695393451
C    1.6455610481  -2.4046426859  -1.3572698217
C   -0.6114281030  -1.5047417948  -0.0749327139
C    2.4738162106  -1.2576192122  -0.8593788025
C    2.5173858763  -0.0612954057  -1.5653620132
C    3.2154021452  -1.3659218050   0.3129782135
C   -1.0887223205   0.6586788754  -0.8084746129
C    3.2792984755   1.0075528169  -1.1200360726
C    3.9787254257  -0.3067070818   0.7765748152
C   -3.5151678124  -2.9503894366   0.3477218589
C   -0.7193380952   1.6080789424   0.1484391892
C   -2.0582541499   1.0179285988  -1.7431650681
C    4.0004179051   0.8757785718   0.0538394128
C   -1.2963729111   2.8675553219   0.1799454260
C   -2.6545177907   2.2653933222  -1.7189417079
C   -2.2652223713   3.1837516438  -0.7562545287
C   -2.9813058871  -4.6609881389   1.3927899959
H   -1.0770136408  -1.4698117852   2.0219944401
H   -2.2643991585  -0.6534122106   1.0114607864
H    1.1739146248  -2.1749411144  -2.3115770143
H    2.2564461187  -3.2977735914  -1.5051248780
H    1.9430078111   0.0470580373  -2.4758998631
H    3.1979344106  -2.2860016632   0.8848516087
H    3.2970880927   1.9328166640  -1.6798655127
H    4.5491318697  -0.4057029993   1.6902950861
H   -3.9885131153  -2.2073794692  -0.2747097614
H   -2.3452808747   0.3002637704  -2.5005439581
H   -0.9919192029   3.5862951426   0.9283907894
H   -3.4110305456   2.5159460725  -2.4495153772
H   -2.9943735633  -5.6681757293   1.7781111261
*