! 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   -1.5359996909  -1.4051357890   0.2979459893
O   -0.6041649400  -0.6043262389  -0.7910009019
O   -1.1648613686  -0.9370780779   1.6102934785
O   -1.3782913087  -2.7864796090  -0.0767847584
N    1.8729008691   2.4016122702   0.2802781856
N   -0.2911691581   1.5638396340  -0.1780068139
N   -3.0610042102  -0.9515063117  -0.0262758822
N    0.0400715306   3.7593779395   0.4225377825
C    2.1508579656  -1.2857094916  -0.4972216008
C    2.2700352455  -2.0929185205   0.8025699122
C    1.6024494734   0.0953474642  -0.2856429968
C    2.4406633842  -3.5899960815   0.5698561475
C    2.3914071948   1.2056982702   0.0586910864
C    0.2539695843   0.3909142573  -0.3812660192
C    3.6806813064  -3.9641099243  -0.2282635982
C    0.5470165660   2.5422836057   0.1642162833
C    3.8753945375   1.0822384500   0.1874963563
C   -1.3415318042   4.1317096182   0.2281025113
C   -3.4728889515   0.3859658418   0.3851953810
C   -3.6314427555  -1.3961702355  -1.2940280090
C   -1.6817211516   4.4937924956  -1.2089785547
H    3.1261530263  -1.2213977141  -0.9840370989
H    1.5099713791  -1.8291844147  -1.1952476878
H    1.3778411381  -1.9346406619   1.4122403756
H    3.1071131842  -1.7119445970   1.3964476802
H    2.4727407616  -4.0922780270   1.5405105224
H    1.5483687020  -3.9706638742   0.0627628806
H    3.7780689766  -5.0475220392  -0.3158532268
H    3.6544129981  -3.5637755398  -1.2431422331
H    4.5898680125  -3.5917365724   0.2490329448
H    4.3143686087   2.0380428790   0.4646147736
H    4.3270590498   0.7568196643  -0.7515455676
H    4.1504641351   0.3460864785   0.9441982814
H    0.7133781433   4.4901394630   0.5848079373
H   -1.9791626184   3.3167941293   0.5705202648
H   -1.5413739838   4.9801909008   0.8828372590
H   -3.1137794285   0.6152887577   1.3838471688
H   -4.5607095469   0.3951507367   0.4150382101
H   -3.1318384865   1.1575980007  -0.3075493711
H   -3.3948047365  -2.4381888504  -1.4879549163
H   -4.7136842372  -1.3143867779  -1.2148513882
H   -3.2983778911  -0.7860907636  -2.1370654290
H   -1.0742248829   5.3293418261  -1.5603745872
H   -2.7294893237   4.7876377183  -1.2885772618
H   -1.5204064440   3.6495301317  -1.8801372002
*