! 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   -1.7397824027   0.4650230640   1.1267791577
O   -2.3201904279  -0.1317146848  -2.5411300532
N   -2.0330850994  -0.4101579339  -0.2915198111
C    1.2203386458  -0.8268967135  -0.3520070238
C    0.5036425901  -2.0845815470   0.1343119207
C    2.2576154684  -0.3078947732   0.6342796978
C   -0.7046634327  -2.4945919269  -0.7102326245
C    2.9715959029   0.9403066426   0.1276553882
C   -2.0278774392  -1.8637177100  -0.2924764358
C    3.8712147703   1.6185303718   1.1564830567
C    5.0212541083   0.7519448004   1.6489765861
C   -2.1258865180   0.3490045985  -1.4308314862
C   -1.9563433726   1.7485890119  -1.0698544926
C   -1.7406542739   1.9320284356   0.2427230967
H    0.5060050116  -0.0248584140  -0.5553508816
H    1.6994690028  -1.0430930264  -1.3131928602
H    0.1976844430  -1.9605510128   1.1796228791
H    1.2249603325  -2.9063918283   0.1414574319
H    2.9833230664  -1.0983350378   0.8519304903
H    1.7608172061  -0.0804080889   1.5846305013
H   -0.8565823351  -3.5746519167  -0.6383321301
H   -0.5152872724  -2.2881798581  -1.7669289435
H    2.2196935817   1.6623871533  -0.2083300969
H    3.5616402846   0.6864645300  -0.7600718562
H   -2.3013192904  -2.1988977400   0.7094345845
H   -2.8278764695  -2.1939868055  -0.9560278693
H    4.2776765297   2.5342578452   0.7177809358
H    3.2653521797   1.9387882713   2.0103112561
H    5.6407764184   0.4040020819   0.8191791560
H    5.6692350344   1.3072453139   2.3293653219
H    4.6701427439  -0.1290572608   2.1883268423
H   -1.9986968835   2.5414114555  -1.8014629713
H   -1.5858143493   2.8652720071   0.7648110856
*