! 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    1.6740197433  -0.3806062813   1.6152150410
O    1.7107701698   0.9895579394   2.0685591291
O    1.8468993474  -1.4492922371   2.5712266858
O    1.4514759442   1.8238199571  -0.6382619941
O    2.9047602665   1.9300836479  -2.3366440932
O    0.6268839705  -2.6240082560   0.0467339561
O   -3.1389857761   2.2398179704   1.2896615685
O   -5.7361621190  -0.6486807016  -1.2499340980
N    3.7256415884  -1.6336657485   0.2792706843
N    0.2193276952  -0.5410845847   0.8427237425
N    4.5172243038  -1.5515872557  -0.7789954339
N   -1.4169108882  -1.7292862854  -0.2985726329
N   -2.2456901941   0.2956927652   0.4880436033
N   -3.5724422103  -1.1915314643  -0.7728233111
C    2.8474370834  -0.6116317499   0.3170248773
C    3.0964745479   0.1801795509  -0.7986524481
C    4.1557689389  -0.4730491841  -1.4371001450
C    3.9136911066  -2.7636187996   1.1731188410
C    2.4812340417   1.3970432585  -1.3383907156
C   -0.1382024780  -1.6965367280   0.1991778762
C    0.7835566503   3.0238718783  -1.0632755174
C   -2.4513533910  -0.8261426787  -0.1821773828
C   -0.2984982149   2.7315332599  -2.0746003325
C   -3.2811115532   1.1236624151   0.5995324372
C   -4.5883659708  -0.3458159705  -0.6751990668
C   -4.5084890126   0.8571414256   0.0181631359
C   -1.9103966674   2.4863442238   1.9653391287
C   -5.8480864116  -1.8798284417  -1.9592994529
H    4.6560172388  -0.1894250433  -2.3494580385
H   -0.4810737494   0.2079203006   0.9281154758
H    4.6882921063  -3.3781985816   0.7273640231
H    3.0021860418  -3.3459231445   1.2601497707
H    4.2426004389  -2.4364291293   2.1551098110
H    1.5064581654   3.7427388745  -1.4505045493
H    0.3632514647   3.4439509061  -0.1504019561
H   -1.0280711470   2.0186829025  -1.6885762754
H   -0.8292338899   3.6559413681  -2.3047524064
H    0.1068920430   2.3397025503  -3.0074666836
H   -5.3472877678   1.5321003842   0.1047524710
H   -1.6711110564   1.6958039358   2.6773866493
H   -1.0825004115   2.6150899202   1.2672674872
H   -2.0523673040   3.4181432610   2.5060199816
H   -6.8665462806  -1.9075813248  -2.3376752192
H   -5.1528323751  -1.9271809638  -2.7975627622
H   -5.6839787396  -2.7378095176  -1.3072326560
H   -1.6427803011  -2.5738303118  -0.8079861367
*