! 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   -2.2929362184  -1.5204852870  -0.4939485783
O   -1.4943228951   1.2785553547  -0.6502285917
O   -2.9735045865  -2.7271780349  -0.0741608887
O   -2.0154403929  -1.3158294813  -1.9022759782
O    1.2358172438   3.4778854101  -1.5166148617
O   -1.4772134387  -1.5988051826   2.3685804032
O    2.9761930642  -0.8792314864  -2.0076979269
O    5.1254392245  -0.3970887780   1.9089234638
N   -0.7833873707  -1.4608755938   0.2117562149
N    0.7239180253  -1.2864981852   1.9726970941
N    2.9584598218  -0.8532169825   1.9519093061
N    1.7952671737  -1.0827444646  -0.0774127533
N    4.0985370008  -0.6324097251  -0.1051603775
C   -3.1506883996  -0.1395964919   0.1829653111
C   -2.6522184442   1.1585091820   0.0011088275
C   -4.3350256002  -0.3660499310   0.8686783551
C   -3.3764904851   2.2251187931   0.5261170827
C   -0.8885604715   2.5577534320  -0.7737447999
C   -5.0515228683   0.7034149061   1.3762410904
C   -4.5651458914   1.9899743790   1.2002889217
C    0.4426191164   2.3237712794  -1.4742213507
C   -0.5865984927  -1.4683208735   1.5610028012
C    1.8631437086  -1.0691749231   1.2515195885
C    0.8174115630   4.4454864671  -2.4515752533
C    2.9427068344  -0.8699969252  -0.6990307726
C    4.0409915266  -0.6325131014   1.2147187789
C    1.7827860724  -1.1898412878  -2.7289937672
C    6.3418723476  -0.1190038746   1.2144934236
H   -4.6978774465  -1.3743152021   1.0090540505
H   -3.0275779263   3.2422256109   0.4143745368
H    0.0289450151  -1.3024922787  -0.3960351681
H   -0.7176363867   3.0017780450   0.2122537572
H   -1.5353837519   3.2263517025  -1.3501345979
H   -5.9759778974   0.5309214958   1.9087658087
H   -5.1147390546   2.8333680979   1.5971033296
H    1.0067665563   1.5783835529  -0.9090809513
H    0.2657369142   1.9226699756  -2.4819165447
H    0.8431904384  -1.2735881979   2.9779619546
H    0.6908976944   4.0196508670  -3.4538993383
H   -0.1189923251   4.9383776101  -2.1701410579
H    1.5933383217   5.2089902461  -2.5023756238
H    1.0021891769  -0.4480518501  -2.5587248662
H    1.4100620321  -2.1823259846  -2.4766677706
H    2.0616972532  -1.1695782543  -3.7783500110
H    6.2482823086   0.7644855360   0.5840903320
H    6.6576069378  -0.9661402672   0.6066583368
H    7.0821286767   0.0664807987   1.9876109926
*