! 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   -1.6257932526   0.1741664031   0.7714959191
O   -3.3021820702  -2.9401463004  -1.6042526218
O   -1.5567372497  -1.2577510074   0.5997832364
O   -2.2371970750   0.7723065835   1.9318489446
O   -0.4096225935   2.8714184461   0.6626121131
O    3.2640612850  -2.1671375540   1.3674483518
O    6.0838641273   1.4591069147   2.0334199554
N   -2.3860655248   0.8184097532  -0.5323032088
N   -0.0246275280   0.6358201220   0.6823043309
N    1.7087622652   2.1519748666   0.9703361746
N    2.4688292440  -0.0376851399   1.1511508867
N    3.8952464018   1.8086920460   1.4906493476
C   -4.5771227917  -1.1275628341  -0.7937792182
C   -4.8756067165  -1.6532111224   0.5909465771
C   -5.7962453177  -1.9735065321  -0.5217547834
C   -3.4543933424  -1.7373880022  -1.5387834560
C   -2.5372732508  -0.8415747927  -2.3125037991
C   -2.0527151957   0.3791381171  -1.8373322436
C   -2.1612766982  -1.2548034389  -3.5889332012
C   -1.2451584185   1.1773755190  -2.6375750266
C   -1.3742050398  -0.4501161977  -4.3953732982
C   -0.9218919168   0.7731560515  -3.9219982303
C    0.3656269272   1.9430911869   0.7707526670
C    2.7295674667   1.2568264731   1.2129969942
C    3.4767089732  -0.8657073986   1.4078389186
C    4.8925424565   0.9723098551   1.7409849855
C    4.7468299919  -0.4101454454   1.7178596242
C    1.9554943570  -2.6459524880   1.0663492249
C    6.2586045198   2.8721575543   2.0831070473
H   -4.7420302737  -0.0713193319  -0.9511632053
H   -4.2321686235  -2.4384688801   0.9650572946
H   -5.1748744571  -0.9214383530   1.3293780863
H   -6.7489704201  -1.4630714543  -0.5694552573
H   -5.8003932003  -2.9834120138  -0.9107020426
H   -2.5178661374  -2.2040408375  -3.9666063073
H   -0.8727085987   2.1183930431  -2.2522679284
H   -2.5479552777   1.8161057603  -0.4315443096
H   -1.1163599061  -0.7766676030  -5.3935528752
H   -0.3060409745   1.4077041666  -4.5450418975
H    1.9781712217   3.1263297550   1.0120707971
H    5.5658958856  -1.0819230228   1.9286001575
H    2.0287866823  -3.7299224256   1.0822441956
H    1.6265923829  -2.3307393998   0.0757146849
H    1.2293974083  -2.3334430168   1.8176763225
H    6.0687214289   3.3369915766   1.1158136567
H    7.2987649810   3.0287505881   2.3565390009
H    5.6176152223   3.3321849522   2.8349391915
H    0.7020056108  -0.0866059573   0.7816513943
*