! 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   -1.5815105461   0.2953387268   1.5394901071
O   -2.1776489888   1.2480940865   2.4487116666
O   -1.4312122046  -1.0909388048   1.9422672100
O   -1.9184453135  -2.9790473595  -0.6062562821
O   -0.5889836006   2.8942125629   0.5233605671
O   -0.1441661666  -1.6295362291  -0.7968513564
N   -0.0425322742   0.7763147801   1.1524998658
N    1.5213082184   2.1745810349   0.1688976981
N    3.6263775425   1.7258180047  -0.5803997980
N    2.3909912751   0.0477467515   0.5286234958
C   -2.4758880558   0.3331132398   0.0096743295
C   -2.3353402910  -0.7098052908  -0.9059253362
C   -3.3648802494   1.3719086768  -0.2146432495
C   -3.1070620950  -0.6918212497  -2.0586891307
C   -4.1150848397   1.3841710848  -1.3809384602
C   -3.9853554609   0.3557796120  -2.2990629605
C    0.2321574037   2.0067136590   0.6145121156
C   -1.3324708311  -1.8083669476  -0.7424298585
C    2.5517462466   1.2634042194   0.0436850053
C    4.6302983226   0.8750662466  -0.7467507409
C    3.3872609802  -0.8246483754   0.3570981798
C    4.5455846480  -0.4393634015  -0.2891571121
C    5.8534398319   1.3658998020  -1.4442022258
C    3.1748004064  -2.1962716343   0.8959462407
C   -1.0690479269  -4.1220479731  -0.4718251759
H   -3.4842556585   2.1632854411   0.5107962358
H   -3.0164449426  -1.4914548823  -2.7819928244
H   -4.8051161610   2.1963016410  -1.5633531395
H   -4.5732453193   0.3605154628  -3.2068605892
H    1.7119537279   3.0883242913  -0.2211068041
H    5.3613091691  -1.1330085206  -0.4371828043
H    5.7313863126   2.3940044417  -1.7772933049
H    6.7187285174   1.3153683884  -0.7811552123
H    6.0796359720   0.7417264668  -2.3098246630
H    3.1007187910  -2.1675042628   1.9844559732
H    2.2366227775  -2.6065870057   0.5207069973
H    3.9860602168  -2.8685887190   0.6256695657
H   -0.4453109615  -4.0444660280   0.4189502028
H   -0.4372305614  -4.2557807329  -1.3498991023
H   -1.7333362268  -4.9753637107  -0.3716321700
H    0.7041822665   0.0600334546   1.0938725986
*