! 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   -2.0133239988   1.2772687875   0.8290658817
O   -3.1461634473  -1.0032398011  -1.9399932307
N   -2.1306686569  -0.1460530463  -0.0805400263
C    2.2658195365  -0.7378802114  -0.9251147465
C    0.9607532566  -0.4672868006  -0.1848148134
C    3.3439123838   0.3206342779  -0.7045075561
C   -0.0925071872  -1.5293655119  -0.4724204498
C    3.8418736502   0.4668772978   0.7319525059
C   -1.3985908096  -1.3474743031   0.2863346459
C    4.4948541282  -0.7871605379   1.3018651919
C    5.0805673909  -0.5649377425   2.6885269211
C   -2.9551831061  -0.0657681791  -1.1740941713
C   -3.5255359625   1.2719560421  -1.2285067039
C   -3.1052060391   2.0652859153  -0.2308465261
H    2.0541830538  -0.7970992979  -1.9975311285
H    2.6445945299  -1.7260510262  -0.6452606940
H    0.5896451543   0.5217335829  -0.4728516765
H    1.1396250686  -0.4252876966   0.8948520313
H    2.9637515861   1.2885469225  -1.0473366880
H    4.1982671911   0.0901964777  -1.3492983170
H    0.3000639942  -2.5127827239  -0.1962643536
H   -0.3017193641  -1.5740305368  -1.5447564646
H    3.0225335866   0.7797262098   1.3878678758
H    4.5685195420   1.2855414536   0.7612514248
H   -1.2169175457  -1.3217610534   1.3624770650
H   -2.0595939241  -2.1958311334   0.1056683646
H    3.7684964803  -1.6035719854   1.3484139753
H    5.2844542515  -1.1244454307   0.6221663116
H    5.8440053473   0.2158977595   2.6783290968
H    4.3112770673  -0.2606282820   3.4015725508
H    5.5457788176  -1.4719407898   3.0782364715
H   -4.2164560506   1.5719908673  -2.0019368586
H   -3.3744417942   3.0950058691  -0.0450813473
*