! 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
S   -1.7283522652  -1.7773610533   0.0243660364
S   -3.5590916147   2.0893827580  -0.0502910647
O   -2.3370391454  -2.7159495698   0.9403739285
O   -1.5320687080  -2.1539938088  -1.3572677280
O   -1.2333138274   2.6042900469  -1.5284298462
O   -0.8970437587  -0.6866763768   2.6343990083
O   -0.3479982257   0.5505182276  -1.6223239879
O    3.4302144249  -1.0582193593  -1.9326139554
N   -0.2154301979  -1.3659331408   0.5779350071
N    1.2317896967  -0.2552533995   2.0231788994
N    3.3174679189   0.5835958610   1.6623348085
N    2.2785743715  -0.7114752712  -0.0010956340
N    4.4141583313   0.1908514331  -0.3797061461
C   -2.6632678211  -0.2805490034   0.1445580819
C   -2.3611435298   0.9289200640  -0.4355830899
C   -3.8624485618  -0.2614348194   0.8910633712
C   -4.4537748498   0.9652929785   0.8574572695
C   -0.0274370514  -0.7768340532   1.7992863401
C   -1.2036227415   1.3130465621  -1.2555989491
C    2.3100915036  -0.1318923051   1.1902052237
C    4.3483900175   0.7200416129   0.8338579701
C    3.3582630169  -0.5199322490  -0.7416446331
C    5.5180911646   1.5021928580   1.3139878136
C   -0.1553377291   3.1383112739  -2.3016468981
C    2.3515506282  -1.8712298476  -2.3975983458
H   -4.2678256162  -1.1057976178   1.4261973648
H    0.5523436586  -1.3251709568  -0.1034651669
H   -5.3761646271   1.2573684162   1.3366123087
H    6.0492561162   1.9630005067   0.4840891972
H    5.2151467852   2.2650072485   2.0279572273
H    6.2167374971   0.8334909161   1.8228295406
H   -0.3597674814   4.2007034123  -2.3985500053
H    0.8005283642   2.9988379383  -1.7948080651
H   -0.1140546208   2.6840430612  -3.2920900506
H    2.1917238726  -2.7313611489  -1.7475165624
H    2.6532991606  -2.2217631300  -3.3805072627
H    1.4303114992  -1.2973715609  -2.4918791935
H    1.3379515953   0.1926780113   2.9249095602
*