! 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   -1.9520415891  -1.1122479330  -1.0116974344
O   -0.3103310812  -0.9884395111  -1.1199280205
O   -2.1160526200  -2.4571655747  -1.5030452794
O   -2.5788903477  -0.0103501483  -1.6911728436
N    1.8816880260   2.2155811509  -0.0392577324
N   -0.2136195683   1.1974328000  -0.4354505657
N   -2.3176051727  -1.0787666483   0.5621188554
N   -0.0494708911   3.4148061581   0.1625426999
C    2.4499205299  -1.4030010064  -1.0076706098
C    2.2798552419  -2.4695514025   0.0801641867
C    1.7984582697  -0.0851889990  -0.6951469843
C    2.8500322394  -2.0816983210   1.4374901878
C    2.4925284173   1.0720400252  -0.3226536696
C    0.4193138564   0.0940424441  -0.7306341881
C    2.6555068309  -3.1700954621   2.4823356069
C    0.5487101340   2.2430312164  -0.1064974745
C    3.9866093001   1.0886388139  -0.2355652204
C   -1.4698156579   3.6729855975   0.1289550743
C   -2.6933327007   0.1552638591   1.2371650243
C   -1.7267639749  -2.0962360699   1.4214550199
C   -2.0805602661   3.8313062603   1.5114470022
H    3.5158677326  -1.2472098717  -1.1836769892
H    2.0563303159  -1.7970014089  -1.9481864962
H    2.7676106368  -3.3858239177  -0.2665530093
H    1.2208253149  -2.7202262143   0.1901134031
H    3.9178023181  -1.8624890307   1.3374048113
H    2.3787636261  -1.1583996674   1.7877693550
H    3.1439137473  -4.1008655325   2.1866855232
H    3.0689794593  -2.8760829823   3.4483157996
H    1.5968856187  -3.3919379462   2.6350918022
H    4.4417084080   0.8979453983  -1.2092527693
H    4.3610571941   0.3243631991   0.4461278073
H    4.3322383019   2.0585138572   0.1149808965
H    0.5644331655   4.1707531403   0.4200304836
H   -1.6405478003   4.5829113374  -0.4506178116
H   -1.9522289586   2.8617704728  -0.4127751155
H   -1.8453485063   0.6037364596   1.7533950838
H   -3.4600441802  -0.0917533728   1.9708948462
H   -3.1123609996   0.8745907687   0.5423694857
H   -2.4064326044  -2.2691359930   2.2541389632
H   -1.6043535472  -3.0403859437   0.8986376408
H   -0.7630648463  -1.7769957562   1.8262458100
H   -3.1525242071   4.0182433868   1.4321372182
H   -1.6375649192   4.6721952133   2.0475679265
H   -1.9393576997   2.9370994589   2.1191144231
*