! 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    2.1038531630   0.0168436942  -1.4574010805
O    2.2129963133   1.4593340921  -1.3417971944
O    2.5043641151  -0.6429298962  -2.6798938366
O    3.1480026676   2.2209586999   1.6135402303
O    1.1331279292   1.2526659760   1.5052484171
O   -5.6096665218  -0.3996316941   0.2686005841
O    0.6303978507  -2.5518951775  -1.3259651167
N    0.4997483524  -0.2889578250  -1.1581153472
N   -1.3673586054  -1.6257543111  -0.8307564583
N   -1.8755422831   0.6193180161  -0.5358806247
N   -3.4999715221  -1.0640028041  -0.2841584419
N   -4.0943307706   1.1962449928   0.0407042626
N   -2.4866031023   2.7988052355  -0.2240138314
C    2.9794587403  -0.7217021737  -0.1057873573
C    3.0806844989  -0.0494387376   1.1117623269
C    3.6253739869  -1.9299110767  -0.3153008982
C    3.8474000434  -0.6116236611   2.1221045669
C    4.3680192240  -2.4900651340   0.7130088451
C    4.4789557872  -1.8319027623   1.9265237672
C    2.3317355533   1.2105400064   1.4075637344
C   -0.0220352950  -1.5520130696  -1.1255914593
C   -2.2733020394  -0.6375132505  -0.5416528336
C   -2.8287869499   1.5171119177  -0.2383307431
C   -4.3586908950  -0.0936090813   0.0011061458
C   -6.0290683778  -1.7732748640   0.2808885573
C    2.5595544398   3.4856033409   1.9313644796
C   -5.6766048438  -2.4699260316   1.5735360474
C   -1.1584260084   3.2867212150  -0.5067541940
H    3.5610716707  -2.4339343495  -1.2685302576
H   -0.1228233072   0.4941653971  -0.9001359709
H    3.9421631296  -0.1048326805   3.0734483071
H    4.8652148993  -3.4373640469   0.5568899621
H    5.0634246526  -2.2636101925   2.7276645607
H   -7.1099934091  -1.7209875551   0.1590382581
H   -5.6194833092  -2.3012304232  -0.5805772791
H   -3.2134293985   3.4598128040  -0.0038284712
H    1.9372028093   3.8444857066   1.1117318467
H    1.9673431749   3.4337393932   2.8443784635
H    3.3896170788   4.1704612340   2.0771802439
H   -6.0893214656  -1.9439332180   2.4350531775
H   -6.1043973038  -3.4733653379   1.5623219103
H   -4.6001486793  -2.5698472500   1.7075939194
H   -0.4236073082   2.8760395470   0.1844500080
H   -1.1649880002   4.3667488267  -0.3906517748
H   -0.8465611073   3.0589356359  -1.5267135871
H   -1.7373940552  -2.5672814842  -0.8097698422
*