! 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   -2.8158485087  -0.2180710440   0.9701404941
O   -1.1420175548   0.9384864993  -2.1995710996
N   -2.0351859297  -0.3513148697  -0.5266584691
C    0.9922933818  -0.4892349903   0.8097348901
C    0.8316905554  -1.5089360226  -0.3159012267
C    2.2459092827   0.3728950665   0.6885236572
C   -0.4794032676  -2.2987103427  -0.2822108365
C    3.5556886668  -0.4015340355   0.7978564002
C   -1.6438112759  -1.6571934770  -1.0252612995
C    4.7947807097   0.4871932875   0.8660792437
C    5.0460305184   1.2983000015  -0.3972978774
C   -1.7186592164   0.8454046057  -1.1232626018
C   -2.1872543025   1.9256981873  -0.2660229104
C   -2.7718139899   1.4915578139   0.8608579018
H    1.0042924461  -1.0173262919   1.7698040837
H    0.1257241270   0.1745106840   0.8489538200
H    1.6589671047  -2.2209266369  -0.2636038253
H    0.9321017942  -1.0079759019  -1.2844855386
H    2.2227336639   1.1342627541   1.4755751892
H    2.2079653919   0.9194931470  -0.2593707315
H   -0.7635739573  -2.5139340346   0.7532432871
H   -0.3317171887  -3.2740028160  -0.7527559012
H    3.6600684728  -1.0906089144  -0.0465367945
H    3.5198316977  -1.0282588396   1.6955231857
H   -2.5144558675  -2.3159227828  -1.0003912783
H   -1.3873043741  -1.5189956233  -2.0752734216
H    4.7087912231   1.1630805706   1.7230840230
H    5.6688798768  -0.1394840936   1.0644427117
H    5.9713805036   1.8717874985  -0.3203179141
H    5.1355610425   0.6502975375  -1.2722505973
H    4.2440325218   2.0103997438  -0.5980333566
H   -2.0595865210   2.9646035070  -0.5304342785
H   -3.2011129925   2.0849623463   1.6553936175
*