! 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   -2.0069812538   0.8492918072  -1.2985696218
O   -2.6229183902   2.0846324380  -1.7210487669
O   -1.8988846236  -0.2544372173  -2.2248014471
O   -1.0214378282   2.6989265377   0.7456965581
O    5.5745543140   1.1477328425   1.0832595754
O    3.0969005146  -1.0440580134  -2.1725902073
N   -3.8365095284   0.9197334952   0.7735784919
N   -0.4556778114   1.1355806424  -0.7986303538
N   -4.2934882383   0.2134046683   1.7904215389
N   -1.7389330148  -3.1523010625   1.1608682755
N   -0.5057520632  -1.8411407754  -0.1012339434
N   -0.6528667193  -3.7368261152   0.7358892897
N    1.1404969563   2.0675709845   0.6080420454
N    0.0950020240  -2.9811122048  -0.0115021832
N    3.3541898395   1.6144882750   0.8409885278
N    2.0957035478   0.4880921253  -0.8052680331
C   -2.8212549602   0.2805689064   0.1518400639
C   -2.6123803062  -0.9129302379   0.8259491134
C   -3.5728894566  -0.8877154745   1.8432875418
C   -1.6319645879  -1.9544280074   0.6176291473
C   -4.4560974058   2.2009741054   0.4892471587
C   -0.1725000360   2.0163241721   0.2125529112
C    2.2397367532   1.3498275560   0.1853044343
C   -0.2747085544  -5.0820173387   1.1058704407
C    4.4279407784   0.9354769473   0.4638686785
C    3.1820830650  -0.1807130776  -1.1788707065
C    4.4099431151  -0.0011773062  -0.5630823710
C    5.6210678380   2.1087476109   2.1339620772
C    1.8541181535  -1.1956824701  -2.8559683968
H   -3.7514832987  -1.6282486853   2.6069867779
H    0.2848909676   0.4879417346  -1.1021995400
H   -3.7141530369   2.9923904286   0.4683102911
H   -5.1575870784   2.3903151586   1.2945119581
H   -4.9967588286   2.1740809009  -0.4528714265
H   -1.1723677378  -5.6397955866   1.3513461788
H    0.3896022558  -5.0572794163   1.9663368743
H    0.2293637050  -5.5510760327   0.2674246101
H    5.2924357836  -0.5457558542  -0.8656031154
H    4.9536365827   1.8448378394   2.9545257635
H    5.3727192134   3.1086414558   1.7774026485
H    6.6474217957   2.1018009590   2.4917710358
H    2.0412387440  -1.9198917567  -3.6446595989
H    1.5260387128  -0.2587834163  -3.3078655929
H    1.0753441674  -1.5811886024  -2.1986945971
H    1.3199452422   2.7137884831   1.3656272224
*