! 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    0.6324982017  -0.7913899066  -0.6737725369
O   -0.0414662340  -2.0326395753  -1.0125593711
O    1.7977574108  -0.8322407165   0.1880323243
O    4.7826758103  -0.2505312132  -0.5582320820
O    3.5796065109   1.4774401356  -1.2975945988
O    0.6746339873   1.9871691713   0.4541227499
O   -4.1913781153  -1.8293919193   1.5075262998
O   -4.9635103549   1.8610071655   4.2166110366
N   -0.5712636056   0.1346677863   0.0183832603
N   -1.3279344051   1.7797241979   1.4737199467
N   -2.7700077746  -0.0434405771   1.4512911979
N   -3.1487211506   1.8277237658   2.8342899117
C    1.0565463440   0.0831526302  -2.1810775150
C    2.1514848338  -0.6757506346  -2.8698819978
C    3.4891166051  -0.6057513253  -2.4606440025
C    1.8077357887  -1.5468873222  -3.8974323752
C    4.4481098805  -1.3879073255  -3.0969620025
C    2.7706873467  -2.3079939035  -4.5421040650
C    4.0947015776  -2.2263607786  -4.1423992252
C    3.9278860010   0.3268299305  -1.3840335735
C   -0.3282023416   1.3347508201   0.6374975129
C   -2.4649779877   1.1498947369   1.9318574356
C   -3.8586718431  -0.6283357819   1.9412544746
C   -4.2377860783   1.2383409264   3.3065470607
C   -4.6580418049  -0.0217571972   2.8952324707
C    5.2901282910   0.5433947117   0.5136630337
C   -3.3429879904  -2.4829399155   0.5662047224
C   -4.5470738691   3.1474822691   4.6662204038
H    1.3322298831   1.0988671019  -1.9066884630
H    0.1490091304   0.1173974438  -2.7838066678
H    0.7723587331  -1.6234552887  -4.2041453208
H   -1.4428505662  -0.3524737662   0.2738824040
H    5.4834929693  -1.3333370921  -2.7884718883
H    2.4838142528  -2.9681425316  -5.3497310329
H    4.8539481540  -2.8163154679  -4.6380441992
H   -1.1509386481   2.6873944812   1.8842095348
H   -5.5412971720  -0.4971251938   3.2962189890
H    4.4860298213   0.9099539365   1.1516550483
H    5.9343680139  -0.1135986197   1.0914138935
H    5.8739835276   1.3870295185   0.1453229177
H   -2.3374983323  -2.6287468530   0.9622546438
H   -3.7944293552  -3.4557115920   0.3900909905
H   -3.2953188298  -1.9412016009  -0.3790636490
H   -3.5617819910   3.1136124135   5.1315433402
H   -4.5354286914   3.8747081595   3.8542470609
H   -5.2820665062   3.4506101696   5.4073159554
*