! 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   -2.2983878699  -1.5918682278  -0.0987741424
O   -1.4906787346   0.9555515959   1.0701877055
O   -2.0229003991  -1.9204478450   1.2862326588
O   -2.9810497539  -2.5569792698  -0.9355520781
O    1.2427120581   2.6954918830   2.6664139586
O   -1.4707641648  -0.6432254849  -2.8004002876
O    2.9761437536  -1.5658238794   1.5513617557
O    5.1279880735   0.3094293596  -1.9178012273
N   -0.7881383445  -1.2837589324  -0.7322868535
N    0.7265469436  -0.4853238994  -2.3043733845
N    2.9610518048  -0.0967600455  -2.1248944480
N    1.7924674221  -1.0403161760  -0.3163380709
N    4.0988128871  -0.6431107683  -0.1286672760
C   -3.1517498377  -0.0574975303  -0.2215366378
C   -2.6479831655   1.0840317395   0.4192633269
C   -4.3372726321  -0.0137301988  -0.9407557195
C   -3.3666294552   2.2718357965   0.3170448937
C   -0.8763631502   2.1057863945   1.6354242257
C   -5.0481806703   1.1704750509  -1.0252123873
C   -4.5556492066   2.3034419135  -0.3954951125
C    0.4462401500   1.6323281664   2.2202647900
C   -0.5850121608  -0.8051843778  -1.9932441447
C    1.8636592447  -0.5465020387  -1.5502288526
C    0.8219462532   3.2764999909   3.8794080551
C    2.9407781619  -1.0749423248   0.3386290860
C    4.0431033291  -0.1621525171  -1.3576206635
C    1.7836200377  -2.1135379069   2.1154481202
C    6.3453248649   0.3140771083  -1.1714251067
H   -4.7058558738  -0.8998874832  -1.4377191860
H   -3.0126318127   3.1777313723   0.7890475142
H    0.0198814687  -1.3506030634  -0.1029462329
H   -1.5236993529   2.5380233001   2.4043874458
H   -0.6940078586   2.8627327824   0.8659046439
H   -5.9734187597   1.2065752247  -1.5826352528
H   -5.1001216101   3.2362983477  -0.4589197305
H    0.2580707978   0.9082755722   3.0250795964
H    1.0130842730   1.1249139947   1.4365531643
H    0.8485932245  -0.1136014316  -3.2382422235
H   -0.1022403882   3.8556831137   3.7806299250
H    0.6718837156   2.5256970193   4.6639499609
H    1.6075970273   3.9573115535   4.2066173869
H    1.0115011586  -1.3546303340   2.2441904869
H    2.0693816400  -2.4896613153   3.0934949372
H    1.3975784129  -2.9363868582   1.5141456860
H    6.2547957260   0.9101926272  -0.2639839900
H    7.0858603124   0.7648675988  -1.8261928239
H    6.6589987305  -0.6964183774  -0.9116795431
*