! 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   -1.5111543190   0.7547597254   1.0785212909
O   -2.5883212992  -0.1238640818  -2.4227209885
N   -1.9152437794  -0.2394860174  -0.2334647112
C    2.1167619949  -1.9126481645  -0.5987785143
C    0.6491847809  -1.6952008390  -0.9622072739
C    2.6419576858  -1.0423439833   0.5440158535
C   -0.3200852125  -2.0993988600   0.1415532927
C    2.5688920497   0.4559326445   0.2697769526
C   -1.7591248339  -1.6798998149  -0.1244660794
C    3.0617257917   1.3268284220   1.4221797558
C    4.5401713144   1.1649971477   1.7447646567
C   -2.2793464035   0.4314043757  -1.3757713945
C   -2.2236306834   1.8621639882  -1.1087924837
C   -1.8326457371   2.1524952150   0.1408965221
H    2.7276217755  -1.7289506133  -1.4882454791
H    2.2711123625  -2.9658690300  -0.3426048720
H    0.4153779103  -2.2696208267  -1.8633754538
H    0.4949214041  -0.6474880920  -1.2342245728
H    3.6791980336  -1.3313673422   0.7359900587
H    2.1007514190  -1.2643675109   1.4700853707
H   -0.0004420696  -1.6968583009   1.1075264301
H   -0.3128724903  -3.1862658786   0.2614596950
H    1.5352277173   0.7390302627   0.0515311062
H    3.1433120510   0.6881349190  -0.6346069451
H   -2.4179589949  -2.0537192009   0.6621566577
H   -2.1167416971  -2.0983148381  -1.0648471174
H    2.8656191056   2.3745810022   1.1772740219
H    2.4658469400   1.1120065857   2.3153307044
H    5.1605000803   1.3625046308   0.8675203955
H    4.8509821546   1.8601068208   2.5266176302
H    4.7798873795   0.1603531012   2.0962455386
H   -2.4718468614   2.5966408626  -1.8599251586
H   -1.7073046220   3.1287816667   0.5862972414
*