! 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   -2.2764832725  -0.0065567636  -1.5200764119
O   -1.1509081058   0.6798049809   2.0082977032
N   -1.9030915481  -0.3420070242   0.0974983222
C    1.1982139168  -1.2533335508  -0.7119401486
C    0.5797388738  -2.0874329551   0.4086018548
C    2.5152019446  -0.5812434778  -0.3297033130
C   -0.8293646364  -2.6043832782   0.1039505233
C    2.3282902782   0.6521064141   0.5480593761
C   -1.9589113356  -1.7061100507   0.5920395119
C    3.6292013386   1.2954311454   1.0194341384
C    4.5162572820   1.8075857498  -0.1066741725
C   -1.4651163335   0.7374827477   0.8257741167
C   -1.4546061332   1.9064858912  -0.0424162001
C   -1.8562202439   1.6393127945  -1.2941672426
H    0.5014853711  -0.4832207662  -1.0553015425
H    1.3581291129  -1.9081752897  -1.5740541821
H    0.5647477730  -1.5258874841   1.3469449376
H    1.2381929599  -2.9416577052   0.5898472819
H    3.0413165295  -0.2972400754  -1.2452133925
H    3.1650597631  -1.3037071009   0.1783986277
H   -0.9872085852  -3.5692593872   0.5922159316
H   -0.9366358565  -2.7984373270  -0.9683569417
H    1.7271854371   0.3976646910   1.4254388100
H    1.7420548425   1.3934143867  -0.0074513255
H   -1.9353519888  -1.6344252136   1.6790991933
H   -2.9268266313  -2.1367498435   0.3271035019
H    3.3851663268   2.1276258448   1.6857850922
H    4.1900482501   0.5788044598   1.6281699803
H    3.9735293067   2.4975529230  -0.7572390676
H    5.3821471657   2.3436514734   0.2855949997
H    4.8974458887   0.9992469661  -0.7322796992
H   -1.1488428166   2.8799816122   0.3099304936
H   -1.9413317127   2.3271149920  -2.1230065278
*