! 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   -1.1975564564   0.7981444157   0.8906606540
O   -3.3679710636  -0.2477087527  -1.9992250389
N   -1.9320124291  -0.2493670283  -0.2196180909
C    1.4263601706  -1.8315074524   0.4555290377
C    0.8406314413  -1.4421018287  -0.8981136620
C    2.8478871608  -1.3282817247   0.6912940924
C   -0.5221990050  -2.0631818249  -1.1882549146
C    2.9744149609   0.1885028297   0.7774786835
C   -1.6385108795  -1.6738288182  -0.2284388971
C    4.3829790178   0.6493933088   1.1324085533
C    4.5090513118   2.1629707207   1.2123470098
C   -2.7646737184   0.3606937719  -1.1226403550
C   -2.7909289316   1.7879402109  -0.8401672316
C   -2.0065317294   2.1352137293   0.1923315522
H    1.4181223363  -2.9233719563   0.5397722206
H    0.7899572704  -1.4678254303   1.2700294291
H    1.5312616163  -1.7630187324  -1.6843761932
H    0.7769994234  -0.3543706870  -0.9913904049
H    3.5033182218  -1.7054595071  -0.1016251332
H    3.2211937930  -1.7658209225   1.6229653420
H   -0.4415197225  -3.1541474678  -1.1574833619
H   -0.8309696774  -1.8094265705  -2.2053711271
H    2.2719694388   0.5672962134   1.5286340370
H    2.6773824615   0.6470549888  -0.1709293934
H   -1.4143354002  -1.9836362719   0.7930677615
H   -2.5589672271  -2.1882397208  -0.5057324755
H    4.6780786165   0.2078917147   2.0896885434
H    5.0901414141   0.2636667651   0.3911650136
H    3.8397345103   2.5790175661   1.9683967668
H    5.5240893426   2.4686130293   1.4713585303
H    4.2586504879   2.6338993869   0.2594966525
H   -3.3873111951   2.4787792680  -1.4164720437
H   -1.8471330825   3.1229253361   0.5998587339
*