! 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   -1.7307992159  -0.4172113231  -1.9575820625
S   -3.7114163008   1.3572799049   1.3928265605
O   -2.3999534600  -1.5719888501  -2.5150790847
O   -1.3650459555   0.6808156471  -2.8233160818
O   -1.2619130675   2.7075919156   1.4847157935
O   -1.2634376822  -2.4511542381   0.1177987131
O   -0.2634064124   1.8759057470  -0.3393476243
O    5.1750959846  -1.1237194248   1.7870451465
N   -0.3125746437  -0.8946463579  -1.2366532992
N    0.9153312286  -1.9554363542   0.4297425661
N    2.2046070424  -0.3778327405  -0.6875352782
N    3.0445849717  -1.5854828773   1.1433761845
N    4.3906177182   0.0158077582   0.0514497182
C   -2.7389296102   0.1491515833  -0.6196336230
C   -2.4250621916   1.1355970487   0.2845994144
C   -4.0159828785  -0.4181529440  -0.4126968277
C   -4.6533753568   0.1557488423   0.6454520869
C   -0.2947871024  -1.8108407544  -0.2215499896
C   -1.1966180195   1.9321534394   0.4171991840
C    2.0912983717  -1.2747004516   0.2758634700
C    3.3802739505   0.2486739430  -0.7615243947
C    4.1640302317  -0.9086801402   0.9824345867
C    3.5386229228   1.2519395669  -1.8456032888
C   -0.1359448951   3.5413176463   1.7666336405
C    5.0296325470  -2.0763218512   2.8400125890
H   -4.4414340982  -1.2089922261  -1.0102592291
H    0.5391313569  -0.3342162371  -1.3987317794
H   -5.6366835300  -0.0830339464   1.0219173638
H    2.6774937903   1.9190190567  -1.8768285201
H    4.4477654154   1.8332528835  -1.7183039070
H    3.5841218712   0.7437230800  -2.8111426944
H    0.0358747648   4.2587402956   0.9653709365
H   -0.3829343109   4.0727414466   2.6806078187
H    0.7642934139   2.9484329009   1.9257031358
H    4.8284607420  -3.0746777269   2.4530769627
H    4.2368952954  -1.7892832699   3.5306130096
H    5.9807489218  -2.0779538376   3.3650407871
H    0.9024529493  -2.6328049102   1.1820229955
*