! 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 4
end
%cpcm
    smd    true
    smdsolvent "1-OCTANOL"
end
*xyz 0 1
S    4.0324865035   0.4989691166  -0.0009269755
N   -0.6327702378  -1.0812567041   0.0008641264
N   -0.5826428954   1.1409382639   0.0012301619
N    2.1829865643  -1.2504087075   0.0005220873
C   -1.9407743537  -0.6865609522   0.0004625635
C   -1.8872621601   0.7195449671   0.0007056715
C    0.1259316078   0.0445937995   0.0011311397
C    1.5746342760  -0.0260935039   0.0006537768
C   -3.1400087534  -1.3893518923  -0.0004432536
C   -3.0698381723   1.4594331991   0.0000970615
C   -4.3005052126  -0.6360022047  -0.0010771521
C   -4.2664853342   0.7672679677  -0.0008150906
C    2.4166976744   1.0444293320   0.0000117370
C    3.4665101978  -1.1268526495  -0.0000749765
H   -3.1692249820  -2.4711810209  -0.0006222261
H   -3.0455863556   2.5418210006   0.0000804479
H   -5.2580360093  -1.1405450917  -0.0022094210
H   -5.1996995202   1.3156011250  -0.0019531298
H    4.1572412941  -1.9588016265  -0.0005149422
H   -0.2766304534  -2.0252237100   0.0003776086
H    2.1633462190   2.0933758153   0.0000083711
*