! 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    2.5009227851  -1.0543328762   1.3578307311
O    3.1262415956  -2.3495988861   1.5130133819
O    2.5917139655  -0.0751679261   2.4248817873
O    1.6464582890  -0.7857754722  -2.6785807795
O   -0.4897058353  -0.2175935617  -2.4002040752
O    0.8782284506  -3.0218949753  -0.2755595602
O   -5.0133045264   0.2298506095  -0.6122572836
O   -1.7227325461   2.1707950678   2.0265414514
N    0.8581614559  -1.2243179229   1.1273423186
N   -1.0807384135  -1.9620597865   0.0971647553
N   -3.0573448207  -0.8834680092  -0.2367181011
N   -1.4009842309   0.0996560211   1.1214059510
C    3.0837121985  -0.3138022236  -0.1824134002
C    2.3346132141   0.9530493059  -0.4615819580
C    1.1835765668   1.0297919614  -1.2616653924
C    2.7343349385   2.0910124278   0.2363492088
C    0.4325401970   2.2049525235  -1.2777584395
C    2.0058295900   3.2669535312   0.1793007143
C    0.8331790112   3.3165539285  -0.5589046369
C    0.6791725469  -0.0578661646  -2.1485962211
C    0.2743979037  -2.1318640697   0.2819094904
C   -1.8757115003  -0.8624681174   0.3489310027
C   -3.8191296876   0.1842560138  -0.0511977682
C   -2.1676389844   1.1726171819   1.2864769720
C   -3.4199167430   1.2805398921   0.7064929144
C    1.2746701993  -1.8628775424  -3.5411503189
C   -5.4344605488  -0.8634396445  -1.4228250752
C   -0.4577833408   2.0407367307   2.6691314041
H    3.0072208671  -1.0835228150  -0.9448669819
H    4.1461399651  -0.1262337858  -0.0095676208
H    3.6289280877   2.0509233437   0.8437055791
H    0.2484138017  -0.4717605078   1.4830048166
H   -0.4706911917   2.2490524087  -1.8712340083
H    2.3408919633   4.1347616657   0.7315066923
H    0.2415320242   4.2216971179  -0.5826408611
H   -1.4968869563  -2.6422013368  -0.5255999412
H   -4.0460882330   2.1505687922   0.8401085406
H    0.6340244485  -2.5819574156  -3.0328182061
H    0.7736420694  -1.4963068708  -4.4364677808
H    2.2043948607  -2.3482541262  -3.8230783278
H   -5.5013837873  -1.7889935294  -0.8508306337
H   -6.4234984745  -0.5951853584  -1.7852081684
H   -4.7696633314  -1.0143491318  -2.2734796919
H   -0.2928326855   2.9812089885   3.1884673715
H   -0.4609952806   1.2292129548   3.3980378494
H    0.3508701566   1.8911661070   1.9543038967
*