! 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    1.4749320335  -2.0936314351   0.4806966898
O    1.6537759546  -3.4156344276  -0.0769987781
O    1.1125451049  -1.9386979699   1.8774502337
O    2.6493423094   0.6285734964   3.0848822779
O    1.1601153974   1.0789061907   1.4759376281
O   -4.6014658062   1.9082984190  -2.5605062521
O    1.1097064710  -1.6319089783  -2.4232511286
N    0.2675674019  -1.3025142510  -0.3383530692
N   -0.8150722080  -0.4715618671  -2.2146796316
N   -1.9477159031   0.0868700577  -0.2675389179
N   -2.7338119566   0.7319889909  -2.3920570985
N   -3.9376947278   1.3440864375  -0.4567008033
N   -3.1475162838   0.6830162296   1.5833172383
C    2.9452126359  -1.1523589470   0.1763262891
C    3.2033158791   0.0023779556   0.9147951972
C    3.8648822823  -1.6405435207  -0.7383011645
C    4.4083452589   0.6620004960   0.7205905091
C    5.0549165530  -0.9568798871  -0.9362773427
C    5.3253260432   0.1894546982  -0.2078478639
C    2.2052500450   0.6117086039   1.8465715987
C    0.2529656442  -1.1750193637  -1.6996743758
C   -1.8725057568   0.1372249355  -1.5865674741
C   -3.0090808629   0.7053749736   0.2648340885
C   -3.7439391088   1.3196317155  -1.7557267637
C   -5.7196342334   2.6238868527  -2.0133980331
C    1.8047284132   1.2185315118   4.0773236907
C   -5.3391669035   4.0117635297  -1.5551262508
C   -2.2222951977   0.0371050774   2.4826237276
H    3.6683195283  -2.5482199489  -1.2899606329
H   -0.4679149948  -0.8137157078   0.1977806929
H    4.6313299392   1.5572308107   1.2859643079
H    5.7714953451  -1.3304836243  -1.6545728951
H    6.2562774040   0.7200330527  -0.3547948688
H   -6.4313979757   2.6755368779  -2.8360082613
H   -6.1773091050   2.0497930706  -1.2074388306
H   -3.9493754617   1.1585479009   1.9639675088
H    0.8600126554   0.6812220907   4.1579785205
H    2.3456848600   1.1339896940   5.0151792711
H    1.6109050340   2.2691388319   3.8634878044
H   -4.8877843757   4.5880881254  -2.3633723492
H   -6.2393281377   4.5386282861  -1.2354740751
H   -4.6494207542   3.9923547731  -0.7121100168
H   -2.1553558932  -1.0354233958   2.2972655985
H   -2.5825830969   0.1807724284   3.4971987963
H   -1.2237467109   0.4671377453   2.4118907333
H   -0.8123884423  -0.3901675592  -3.2234318420
*