! 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   -2.5556873027   0.3922347346   1.1306106804
O   -2.9863844246  -0.0574497323  -2.5799536675
N   -2.4396364156  -0.3635003101  -0.3809115241
C    2.0638596575  -0.7950102982  -0.2608072915
C    0.5900309213  -0.8380577720   0.1236604923
C    2.9344994815  -0.1464769163   0.8086397041
C   -0.2843976303  -1.4897531249  -0.9391616703
C    4.4114137541  -0.0961807297   0.4397578738
C   -1.7476880582  -1.6324804858  -0.5461482498
C    5.2795029932   0.5500502634   1.5124905110
C    6.7527303413   0.5942766178   1.1371299694
C   -2.9912475048   0.3405607463  -1.4206674718
C   -3.5545316654   1.5763337627  -0.8980442638
C   -3.3848985521   1.7140062671   0.4264567911
H    2.1775146377  -0.2493445665  -1.2038629358
H    2.4210193481  -1.8125840564  -0.4535682511
H    0.2474022591   0.1831090689   0.3173558711
H    0.4798503202  -1.3832905296   1.0679991164
H    2.8149863810  -0.6919731897   1.7513987243
H    2.5736872578   0.8702106712   1.0003596558
H    0.0870070731  -2.4972599354  -1.1500773457
H   -0.2157993956  -0.9351502363  -1.8791505551
H    4.5326664272   0.4512352910  -0.5016635281
H    4.7728890914  -1.1124852208   0.2467992701
H   -1.8431533322  -2.1974889251   0.3832044319
H   -2.2893012951  -2.1952439868  -1.3067394772
H    4.9219311462   1.5665453378   1.7052790909
H    5.1597111986   0.0042516629   2.4537818448
H    7.3526463515   1.0610741998   1.9201203873
H    7.1522572875  -0.4088332942   0.9735526250
H    6.9128967504   1.1637650729   0.2192073330
H   -4.0523634670   2.2957276465  -1.5302535725
H   -3.7048447752   2.5339502361   1.0528248540
*