! 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    2.2822789912   0.7285288984   1.7942006771
S    2.2940000891  -0.6543933588  -0.7621528040
O    2.4103499011   2.1190791522   2.1765222091
O    0.9849698842   0.0857296440   1.8376921876
O    2.2836615023  -1.8760962565   0.0069291680
O    3.0596207762  -0.5596427095  -1.9766898714
O    1.0231034337   1.6641810734  -2.0860126098
O   -5.4490516437   0.7734290544  -0.2611612227
O   -2.4624200751  -2.5614002748   0.9663697868
N    2.8115307282   0.6223978474   0.1919632490
N    0.7041190444  -0.3381308212  -1.0513830947
N   -1.0765740801   1.0754981718  -1.5010779709
N   -3.2616286575   0.9213114497  -0.8923275371
N   -1.7514700899  -0.7784365830  -0.2709807231
C    3.9472708410   1.4341856168  -0.2611626435
C    3.4565458368  -0.2250646570   2.7096095899
C    0.2771270474   0.8559818313  -1.5825082242
C   -2.0670669034   0.3636279760  -0.8567306127
C   -4.2306598004   0.2666070002  -0.2682018249
C   -2.7304833247  -1.4226079552   0.3571795398
C   -4.0274542777  -0.9393572531   0.3933139179
C   -5.6829484493   2.0151223511  -0.9200943829
C   -1.1215860765  -3.0464601898   0.9669731812
H    3.7363089755   1.8550662905  -1.2393117516
H    4.8709375589   0.8601768416  -0.2907604036
H    4.0729991049   2.2644984354   0.4272052703
H    4.4515881314   0.1931510556   2.5708278856
H    3.1806379264  -0.1663204969   3.7620955308
H    3.4284722959  -1.2591051401   2.3755234149
H   -1.3821114938   1.9446017078  -1.9194433961
H   -4.8240075432  -1.4613696703   0.9030277699
H   -6.7368149769   2.2328393495  -0.7674656931
H   -5.0850221097   2.8192190277  -0.4910344286
H   -5.4818973772   1.9491183652  -1.9895167422
H   -0.7673414978  -3.2563761675  -0.0430106811
H   -0.4435900453  -2.3521911331   1.4644661130
H   -1.1462934753  -3.9764196038   1.5288750438
H   -0.0021205738  -0.9018837261  -0.5497101558
*