! 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   -1.7285392022   1.1631387198  -0.7229716682
F    0.7986390601  -3.3180591824  -1.5976881023
F    1.3225061453  -2.7060421409   0.3956531284
F    0.2937802760  -4.5730097325   0.0793539751
O   -1.5228860618   1.3738083862  -2.1398804214
O   -2.7581534895   1.8824681268  -0.0072857743
O   -5.0743059914  -0.2449652806   1.0129689836
O   -4.8755517306   0.1685655979  -1.1822055908
O   -0.8679160721   0.8078305830   2.0519855917
O    5.8430132433   1.7052484318   1.5729556060
O    3.3827889749   2.2450728053  -2.3273628907
N   -0.8736124250  -1.2970760827  -0.4832317835
N   -0.2500402206   1.4394562698  -0.0388675482
N    1.3151134418   1.2337841209   1.6643485520
N    3.5746257243   1.4717331886   1.6205029686
N    2.3311022056   1.7414293540  -0.3641232594
C   -1.9717270019  -0.5908075987  -0.4120353666
C   -3.2163355475  -1.1062221680  -0.0800393462
C   -0.9368804326  -2.5868810907  -0.2070306275
C   -3.2648224119  -2.4575394379   0.2298501338
C   -2.1084420268  -3.2185647781   0.1690489723
C   -4.4739123312  -0.3032801276  -0.1528645789
C    0.3792562233  -3.3072625929  -0.3300196622
C    0.0018678315   1.1403053429   1.2782134183
C    2.4518928075   1.4972850303   0.9294096859
C    4.6850785793   1.7197159836   0.9403656751
C    3.4519671160   1.9919733007  -1.0345817998
C    4.6936623278   1.9972957007  -0.4221327581
C   -6.3117461179   0.4750690375   1.0798350375
C    5.8617643790   1.4079893447   2.9666410636
C    2.1082415715   2.2434447180  -2.9658214026
H   -4.2000338811  -2.9227357515   0.5102120842
H   -2.1415316568  -4.2705796465   0.4111284281
H    1.4766691495   1.0329902347   2.6428166589
H    5.6047519539   2.2005996993  -0.9657274060
H   -6.6254868780   0.4267521797   2.1187098340
H   -6.1743633128   1.5168365054   0.7907074474
H   -7.0712683198   0.0150290232   0.4481441950
H    6.9068633380   1.4527910003   3.2616954693
H    5.4740895573   0.4098117984   3.1712196731
H    5.2947669908   2.1384838658   3.5439788667
H    2.3007952351   2.4896753196  -4.0067724660
H    1.6355601992   1.2612644037  -2.9206720599
H    1.4433271999   2.9981667523  -2.5442395146
H    0.5638817221   1.5949477897  -0.6526306432
*