! 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   -0.9965485840   1.2962646898  -1.4169029985
O   -1.6008981694   1.2779034318  -2.7307155323
O   -0.5340742706   2.5467246588  -0.8450497548
O    0.3801338260   0.7125818986   1.6570334480
O   -0.6587314680  -1.5335091130  -2.2233573820
O   -6.3124980551  -2.3222447894   1.2911373335
O    5.5683197325  -2.9012150698   0.0847681838
O    4.2006486812   1.5269930011   0.3342089861
N    0.3562102631   0.3320879288  -1.4147644308
N   -0.8586416211   2.4850159180   2.3310036678
N   -5.1518717608  -1.4708969002  -0.4917571774
N    1.4689539534  -1.7025509070  -1.4953054283
N    3.5173540128  -2.3006696820  -0.7151916983
N    2.8245352403  -0.0506538027  -0.5800988693
C   -2.1060812302   0.5247442360  -0.2693400874
C   -1.9006064083   0.6697147792   1.1000981001
C   -3.1838743593  -0.1739857742  -0.7768462393
C   -4.0934747211  -0.7789732900   0.0898039731
C   -2.8177983187   0.0649114972   1.9465551110
C   -0.6830722856   1.3171193490   1.6982958702
C   -3.8990870067  -0.6548439685   1.4645150963
C   -2.0081132671   3.3420504166   2.1388909098
C    0.2677216224   3.1090023267   2.9910890799
C    0.3172527944  -0.9955516876  -1.7478616316
C    2.6529205237  -1.3204078337  -0.9022114086
C   -6.1489544273  -2.1680106332   0.0991047970
C    4.6633797004  -1.9662222435  -0.1406563468
C    3.9790381077   0.2713410379  -0.0060441987
C    4.9666405547  -0.6660408362   0.2469781626
C    5.2758671956  -4.2456540138  -0.2847721291
C    3.1802505306   2.4953985127   0.1018734594
H   -3.3277402896  -0.2553631060  -1.8459870264
H   -2.6929238408   0.1535561302   3.0179951198
H   -4.5790664033  -1.1060391526   2.1679509334
H   -5.1785482876  -1.4665159634  -1.5012358169
H   -1.7288379764   4.2347075033   1.5755245155
H   -2.4083814358   3.6579385181   3.1024827708
H   -2.8011678371   2.8391727316   1.5949583756
H    0.9644346421   2.3627279893   3.3608998469
H    0.8016338125   3.7852976937   2.3185382172
H   -0.0937410378   3.6908862612   3.8380786260
H    1.4129146148  -2.6829362992  -1.7382239445
H   -6.8197998032  -2.6043973854  -0.6526609499
H    5.9044946086  -0.4055207138   0.7153775090
H    4.3993893472  -4.6279110469   0.2388545731
H    6.1472669666  -4.8257539712   0.0077490786
H    5.1234070679  -4.3457788581  -1.3594990160
H    3.5817572982   3.4380495468   0.4651346192
H    2.2734836451   2.2558705918   0.6568502061
H    2.9518515547   2.5959353798  -0.9600195626
H    1.1959707332   0.6739298188  -0.9267489013
*