! 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   -0.8528093447  -1.2144531754  -0.0115646929
O    4.0974092145  -0.7053029010  -0.0014677305
N   -1.0041497625   1.3099731206   0.0030790856
N    1.8206045325  -0.8049878582  -0.0081723288
N    0.3149175604   1.0364769529   0.0020960874
N    2.9700702290   1.2401348147   0.0143185798
C   -3.2631656063   0.2850101380   0.0021750315
C   -1.7598667961   0.2713097117  -0.0034593844
C   -3.7580032809   1.7296004038  -0.0326630931
C   -3.7673716755  -0.4012488304   1.2766805587
C   -3.7818602548  -0.4666972930  -1.2284405222
C    0.5799442503  -0.2344191017  -0.0050981592
C    1.8785202951  -2.2589928656  -0.0227123221
C    3.0413682487  -0.0916511172   0.0016450038
C    4.1690798276   2.0424311912   0.0256045189
H   -4.8488970247   1.7381160531  -0.0279294603
H   -3.4170927628   2.2978448622   0.8327812973
H   -3.4248534531   2.2517591686  -0.9296847167
H   -4.8575611812  -0.3694019302   1.3104953234
H   -3.4725635294  -1.4514844714   1.3236151791
H   -3.3903923419   0.0934309948   2.1730408175
H   -3.4906273222  -1.5190878239  -1.2227742467
H   -4.8722569151  -0.4342269389  -1.2516926568
H   -3.4141508107  -0.0215523873  -2.1541393759
H    1.4006106479  -2.6598364304  -0.9178337026
H    1.4006730237  -2.6784355846   0.8639720602
H    2.9135317068  -2.5778556648  -0.0259505361
H    2.0622999304   1.6913373788   0.0155054569
H    4.7844520021   1.8731371932  -0.8589470384
H    4.7802580334   1.8540810063   0.9091978639
H    3.8722442140   3.0876777988   0.0363298947
*