! 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    2.0785139137  -1.6244301168  -0.0146369738
F   -0.1138849136   1.5910605917  -0.9027511244
F    0.0117092360   0.8006429828  -2.9071447739
F    0.9036796451   2.6939907286  -2.4332002703
O    1.7960896377   0.7834624036  -1.7094288724
O    2.3795757521  -2.4719765274   1.1163447051
O    2.4718071846  -2.0310432846  -1.3456210186
O   -4.7537851275   0.2313982047   1.5139202828
O    0.1684092846  -0.5987928108   1.9816244361
O   -1.8769214089  -1.5082455917  -1.5670686707
N    0.4255569320  -1.3998041438  -0.1286922574
N   -1.6568740499  -0.7699818111   0.6412228410
N   -3.6096075037  -0.6729512288  -0.2612817877
N   -2.4843434434  -0.2391416784   1.6027466205
C    2.6932879481  -0.0028019897   0.3382571321
C    2.5028391480   1.0478849163  -0.5554078310
C   -0.3048712315  -0.9101465931   0.9209999435
C    3.4283870938   0.1890461434   1.4981443408
C   -2.3273261233  -1.0465578736  -0.5369861428
C   -3.6271002781  -0.2006575085   1.0202169301
C    3.0487932937   2.2901365765  -0.2953327739
C    3.9689107409   1.4360751389   1.7645981290
C    3.7786363869   2.4770029754   0.8707608854
C   -4.7278130646  -0.7487609359  -1.1749241673
C    0.6673391624   1.4663939790  -1.9757928847
C   -4.7140974042   0.7413904091   2.8513009146
H   -0.0301415611  -1.6834616676  -0.9991063064
H    3.5764685097  -0.6243228333   2.1939027124
H    2.9329131540   3.1090397697  -0.9911114651
H    4.5395431134   1.5894695876   2.6696797009
H    4.2052357994   3.4500377674   1.0722796607
H   -5.5371221548  -1.3278631299  -0.7369532094
H   -4.3982671939  -1.2455072241  -2.0827082313
H   -5.0846460725   0.2467755300  -1.4299603981
H   -5.7271181526   1.0587533440   3.0782202917
H   -4.0385620910   1.5936101910   2.9235302429
H   -4.4065556411  -0.0315812504   3.5554711490
*