! 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    2.2506214228   0.7327718064   1.7876049477
S    2.3001189801  -0.6569575467  -0.7655666787
O    2.3744907181   2.1245605117   2.1691557569
O    0.9519376759   0.0915513804   1.8154014101
O    2.2879765508  -1.8772494101   0.0059524385
O    3.0790200645  -0.5605007887  -1.9719724265
O    1.0302998269   1.6522175521  -2.1092650074
O   -5.4275109890   0.7879242044  -0.2291657551
O   -2.4483172364  -2.5689512472   0.9565079328
N    2.8009117991   0.6248729334   0.1916769382
N    0.7122777973  -0.3501169831  -1.0734962727
N   -1.0688259197   1.0634664115  -1.5213688203
N   -3.2474584426   0.9215425191  -0.8874461793
N   -1.7410503991  -0.7888824529  -0.2873304659
C    3.9375613945   1.4413941013  -0.2505902154
C    3.4114084702  -0.2193015148   2.7201830041
C    0.2846101608   0.8446468138  -1.6042676578
C   -2.0564003481   0.3561810278  -0.8671675637
C   -4.2129221217   0.2726301825  -0.2518149668
C   -2.7164201212  -1.4280302177   0.3514337913
C   -4.0096323040  -0.9362163159   0.4044004332
C   -5.6588577462   2.0353528513  -0.8787280813
C   -1.1101917601  -3.0615452553   0.9431824072
H    4.8649960070   0.8730049103  -0.2672933008
H    4.0504810454   2.2745438185   0.4365148564
H    3.7365961765   1.8580234142  -1.2326690640
H    3.1212423170  -0.1575218450   3.7687955663
H    3.3866375154  -1.2544943327   2.3894266831
H    4.4087658223   0.1977266037   2.5939454247
H   -1.3737448490   1.9335519795  -1.9382012515
H   -4.8030076777  -1.4540188551   0.9232798988
H   -5.0474457509   2.8314385283  -0.4537420646
H   -5.4728245503   1.9730034753  -1.9510267169
H   -6.7083615406   2.2619602835  -0.7102705415
H   -0.4239169439  -2.3724833121   1.4363121437
H   -1.1349822525  -3.9929538719   1.5027280707
H   -0.7665726751  -3.2706015069  -0.0705783422
H    0.0046719404  -0.9133810300  -0.5726346367
*