! 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    2.0154183386  -0.4440155318  -1.6591915951
O    2.1474390033   0.9733493212  -1.9401111924
O    2.3714940935  -1.4145143523  -2.6705194636
O    3.0349286131   2.4354461527   1.0449463845
O    1.0509234088   1.4219837228   0.8563743344
O   -5.2453403470   0.0598001169   1.3354015344
O    0.5521447554  -2.8300848966  -0.6869941703
N    0.4164353108  -0.6329378018  -1.2530676514
N   -1.3650500920  -1.7237156381  -0.2434294662
N   -1.8534345816   0.5077148235  -0.6414491728
N   -3.3268733332  -0.8870381556   0.5477439964
N   -3.8829935614   1.3799737192   0.1968033319
N   -2.4197710011   2.6940081723  -0.9717342016
C    2.9277577537  -0.8185018955  -0.1834508080
C    3.0419990689   0.1188463702   0.8452039742
C    3.6082857049  -2.0243521856  -0.1317568679
C    3.8581514616  -0.1793724186   1.9278243380
C    4.4008384755  -2.3152103663   0.9684570074
C    4.5255718813  -1.3942954588   1.9941889765
C    2.2532065614   1.3869422816   0.8913471010
C   -0.0778128921  -1.7971200910  -0.7338583566
C   -2.2058158754  -0.6472109380  -0.1144097079
C   -2.7281363653   1.5091036841  -0.4603662772
C   -4.1157591834   0.1729393175   0.6710352917
C   -5.6114979660  -1.1970632547   1.9258371177
C    2.4010020329   3.7091791949   1.1928060631
C   -6.2436288282  -2.1382195890   0.9288080567
C   -1.2054721829   2.9675821588  -1.7016521006
H    3.5345755913  -2.7351711904  -0.9416601192
H   -0.1769259461   0.2096399865  -1.1732016098
H    3.9632214103   0.5311507648   2.7368461899
H    4.9240390191  -3.2603061089   1.0135354861
H    5.1476605676  -1.6149658448   2.8509358302
H   -4.7473261824  -1.6525958427   2.4100490243
H   -6.3267418673  -0.9273848783   2.7016518294
H   -3.0847718329   3.4368980701  -0.8321109473
H    3.2059456492   4.4285955522   1.3102342671
H    1.8156083125   3.9649492715   0.3098302204
H    1.7609243218   3.7344091301   2.0744031026
H   -6.5858235968  -3.0310971102   1.4538525762
H   -7.1108288997  -1.6851493248   0.4473475995
H   -5.5410622601  -2.4548321682   0.1589075406
H   -0.3184838904   2.8023647870  -1.0894390983
H   -1.2196035110   4.0121704482  -1.9996916936
H   -1.1250643325   2.3597108898  -2.6037086995
H   -1.7079188945  -2.5877930299   0.1561364706
*