! 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   -2.1391493626   0.9242355024  -1.3796073933
O   -2.8190647172   2.1455485056  -1.7382202074
O   -2.0711041108  -0.1600148234  -2.3308754298
O   -1.0936101922   2.7997543934   0.5949351420
O    5.2524402362   0.5976512258   1.3778138580
O    2.8976409415  -1.1582093819  -2.2145250494
N   -3.8312503662   0.8864101613   0.8075832587
N   -0.5631294747   1.2493263475  -0.9762331642
N   -4.1394455631   0.1879471912   1.8843584727
N   -1.2168672286  -2.8555056227   1.3397678133
N   -0.4395279255  -1.6972339730  -0.3559955986
N   -0.1575139309  -3.3956099465   0.8040612283
N    1.0426846846   2.0860957762   0.4838207514
N    0.3247137642  -2.7263133314  -0.1992824206
N    3.1501335726   1.3574316049   0.9198888093
N    1.9561927233   0.4638447190  -0.9074393597
C   -2.8132768440   0.3144770697   0.1283135919
C   -2.4426979078  -0.8263830947   0.8256218612
C   -3.3194754904  -0.8415756282   1.9170383564
C   -1.3836192477  -1.7816776039   0.5910132528
C   -4.5721888985   2.1039560131   0.5364174755
C   -0.2629883814   2.0965314537   0.0609169143
C    2.0919709587   1.2597005048   0.1372795314
C    0.4679200256  -4.5962318874   1.3106142335
C    4.1631496009   0.5530702328   0.6325236393
C    2.9773411434  -0.3418688987  -1.1820671288
C    4.1376367313  -0.3488305008  -0.4247301038
C    5.2996536675   1.5076900785   2.4727316650
C    1.7696907738  -1.0784718369  -3.0833438748
H   -3.3701678981  -1.5625381483   2.7177724923
H    0.1677847816   0.5940370709  -1.2901610044
H   -3.9077509559   2.9621912385   0.5109254462
H   -5.2788343792   2.2242688105   1.3506168499
H   -5.1191196884   2.0304559910  -0.3991889297
H    0.7784130978  -5.2169683132   0.4756278007
H   -0.2557341519  -5.1315056217   1.9154873215
H    1.3326450746  -4.3360824370   1.9170484565
H    4.9695131965  -1.0002404672  -0.6494581684
H    4.5168676472   1.3032770031   3.2034503495
H    5.2191365168   2.5433157088   2.1416787846
H    6.2703778294   1.3564967751   2.9378960867
H    1.9529735479  -1.8092763190  -3.8668544151
H    1.6834264325  -0.0899103668  -3.5362983852
H    0.8403376830  -1.3315358790  -2.5746268067
H    1.2264665495   2.6965599498   1.2694454870
*