! 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    1.8748419595  -0.1906149690  -1.4833474302
O    1.8983908054   1.2604799773  -1.4879821848
O    2.2560126626  -0.9244828503  -2.6692762779
O    2.8205110000   2.2610947355   1.5193519362
O    0.8997216453   1.1213694065   1.3968625027
O   -2.8405888919   2.4081374640  -0.2066119720
O    0.5851783757  -2.8212626273  -1.0144043335
N    0.3089762419  -0.5663544202  -1.0813926341
N   -1.4184632800  -1.9658218453  -0.4221538160
N   -3.5156273552  -1.4692443679   0.2894445999
N   -2.0554153364   0.2681641489  -0.3325390345
N   -4.2307633455   0.7897091612   0.3873042636
N   -5.6230811714  -0.8975618042   1.0047672185
C    2.8622736668  -0.7650236638  -0.1276211444
C    2.9567222793  -0.0135080150   1.0441696485
C    3.6083206902  -1.9195950863  -0.3014796672
C    3.8203685125  -0.4415969295   2.0421542775
C    4.4496490365  -2.3457690001   0.7153308062
C    4.5557190828  -1.6077571813   1.8819791245
C    2.0992772787   1.1797366219   1.3170870687
C   -0.1157832808  -1.8464878020  -0.8577821076
C   -2.3637593520  -1.0096414128  -0.1444375313
C   -4.4311794377  -0.5268725319   0.5512215617
C   -3.0390744994   1.1182209918  -0.0504683012
C   -1.5725047556   2.9005343105  -0.6697995978
C    2.1177134775   3.4653597724   1.8410658346
C   -1.4072598844   2.7784308174  -2.1665071439
C   -6.0511056648  -2.2462946431   1.2760431007
H    3.5471883008  -2.4840486652  -1.2203062088
H   -0.3380636086   0.1977489120  -0.8327273763
H    3.9111308272   0.1272340724   2.9580086941
H    5.0262501959  -3.2511068423   0.5858456091
H    5.2161021481  -1.9341899047   2.6739124756
H   -1.5762664856   3.9496756042  -0.3775032534
H   -0.7609787072   2.4140243194  -0.1277028948
H   -6.2716059910  -0.1507301998   1.1984867894
H    1.5532601454   3.3618152612   2.7673663056
H    2.8797380919   4.2287466228   1.9653061765
H    1.4449585198   3.7564811105   1.0341561544
H   -2.2130988330   3.2895233757  -2.6938083077
H   -0.4691653770   3.2523631695  -2.4571058924
H   -1.3754801732   1.7444504168  -2.5081739842
H   -6.9679777496  -2.4692133703   0.7307392796
H   -6.2420226371  -2.3862807947   2.3407806939
H   -5.2868497005  -2.9520907507   0.9677759217
H   -1.7164216117  -2.9192979440  -0.2604924321
*