! 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    1.8684756586  -1.3145499017   0.6873093400
O    2.2183718312  -2.4993495261   1.4437108636
O    2.2403612617  -0.0004106149   1.1841441596
O    3.6423897598   2.4154166475  -0.4246004855
O    4.6622699943   0.4585245182  -0.7407892405
O   -0.1764504471  -3.3141914906  -0.2168660831
O   -5.9394392982  -0.0896754530   1.3497442777
O   -2.0116441763   2.3435976928   1.8011749760
N    0.2139858027  -1.2006135417   0.5247821071
N   -1.9459212517  -2.0132575468   0.3013190971
N   -3.9403779007  -1.0530648028   0.8188943605
N   -1.9491586080   0.1866579048   1.0537752002
C    2.4660848144  -1.5204200063  -0.9906575941
C    2.0248290797  -0.3995774774  -1.8778509316
C    2.5760375300   0.8871168073  -1.8219403758
C    0.9751090858  -0.6419410869  -2.7569271259
C    2.0740492575   1.8877372069  -2.6498499897
C    0.4924748802   0.3528776118  -3.5931420446
C    1.0459304227   1.6215684973  -3.5407780027
C    3.7309554077   1.2011304978  -0.9348465140
C   -0.5953778139  -2.2488068235   0.1829745707
C   -2.6313343330  -0.9037168804   0.7468387255
C   -4.6263682680  -0.0033647246   1.2483239476
C   -2.6491933266   1.2329986977   1.4821619700
C   -4.0279595190   1.2006708124   1.6039385913
C    4.7080931698   2.8492198911   0.4196154073
C   -6.5771511792  -1.3173159585   1.0072416501
C   -0.5905476104   2.3813654733   1.6946875045
H    2.0853226466  -2.4814300529  -1.3361811007
H    3.5485924839  -1.6089931568  -0.8952548854
H    0.5349235887  -1.6306840192  -2.7966911599
H   -0.2419228893  -0.3251611971   0.8185892091
H    2.4988883013   2.8819817190  -2.6197605927
H   -0.3140366489   0.1343580750  -4.2806094258
H    0.6804577663   2.4063283900  -4.1896718358
H   -2.5286683183  -2.8002455013   0.0473948666
H   -4.5976908666   2.0496397056   1.9531361256
H    4.4568586577   3.8632746824   0.7182728118
H    4.7883985430   2.2231367119   1.3084764974
H    5.6630303000   2.8554096117  -0.1063716770
H   -6.2344600608  -2.1398894724   1.6356865695
H   -7.6379952186  -1.1542955249   1.1795538770
H   -6.4195523944  -1.5763734108  -0.0400339072
H   -0.2996832673   3.3807202815   2.0079806680
H   -0.1153695969   1.6546901882   2.3558548541
H   -0.2570737675   2.2246673816   0.6670617952
*