! 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   -2.0718786134   0.7763576236  -1.3360839751
O   -2.6920281919   1.9728511655  -1.8515019720
O   -1.9682486123  -0.4030008077  -2.1654321249
O   -1.0512301218   2.7295702490   0.6018569603
O    5.4216292246   0.7846468671   1.2103283041
O    2.9885562707  -1.1368279486  -2.2454768022
N   -3.8800335202   1.0088722655   0.7403521220
N   -0.5136233998   1.0943739020  -0.8748154340
N   -4.2998126788   0.4027917330   1.8347789702
N   -0.5168819734  -1.8194800267   0.1464460913
N   -1.7347695665  -2.9668692169   1.5740315417
N    0.0193171851  -2.9682515283   0.4614942485
N    1.0897992723   2.0144536467   0.5279767615
N   -0.6843133248  -3.6637502877   1.3055120694
N    3.2548546168   1.4084071997   0.8648577637
N    2.0200960877   0.4181214260  -0.8821062458
C   -2.8608616723   0.3315989550   0.1680088771
C   -2.6121156194  -0.7824812889   0.9543321464
C   -3.5546267362  -0.6724955521   1.9838617870
C   -1.6253221179  -1.8344960722   0.8589530609
C   -4.5305549716   2.2420274252   0.3397892281
C   -0.2173921625   2.0017637897   0.1076296568
C    2.1631902318   1.2395057768   0.1433262616
C    1.2868321524  -3.4273727894  -0.0542121488
C    4.3020980406   0.6727755851   0.5215104276
C    3.0810743562  -0.3057288493  -1.2233327076
C    4.2830141415  -0.2246707699  -0.5414383069
C    5.4607345028   1.6772107705   2.3205559579
C    1.7915037374  -1.1538780046  -3.0187166605
H   -3.6998360798  -1.3349928406   2.8224627881
H    0.2327534542   0.4582234138  -1.1879081408
H   -5.0216183616   2.1317065484  -0.6228343865
H   -3.8179300262   3.0602938741   0.3007529944
H   -5.2789355306   2.4561100378   1.0952967155
H    1.2307145742  -3.5526428161  -1.1323251377
H    1.5076923735  -4.3845800682   0.4065372935
H    2.0681066604  -2.7184098240   0.2061624582
H    5.1458007438  -0.8127946297  -0.8181913623
H    5.2815718708   2.7086949747   2.0171751761
H    6.4647441156   1.5934136834   2.7281510185
H    4.7381952511   1.3981179737   3.0877635697
H    1.6009577633  -0.1861145127  -3.4842535142
H    0.9218246773  -1.4496719390  -2.4301400192
H    1.9551722549  -1.8945077191  -3.7970097026
H    1.2778890364   2.6578522795   1.2858824467
*