! 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   -1.7218236748  -0.4414726957  -1.9277366072
S   -3.7165817471   1.4086598637   1.3714376932
O   -2.3908573113  -1.5996587105  -2.4772346830
O   -1.3582368684   0.6516654062  -2.8003048933
O   -1.3270241294   2.8679542785   1.3446547738
O   -1.2369475560  -2.5167221979   0.1097821070
O   -0.2657309906   1.8906635265  -0.3685706057
O    5.2195645160  -1.2405765266   1.7470095792
N   -0.3034594356  -0.9144035051  -1.2052944461
N    0.9449317993  -2.0280589343   0.4099089377
N    2.2015388000  -0.3720611497  -0.6281976639
N    3.0811953079  -1.6795922626   1.1134259970
N    4.3898778954   0.0084689460   0.1103805307
C   -2.7272656884   0.1378433619  -0.5936370270
C   -2.4319928483   1.1701326427   0.2651180393
C   -3.9877065589  -0.4522062876  -0.3519420485
C   -4.6312317334   0.1500426930   0.6868221996
C   -0.2745468900  -1.8623873486  -0.2194996882
C   -1.2211996442   1.9998881728   0.3542735795
C    2.1118921921  -1.3274295470   0.2799933259
C    3.3649790768   0.2795777149  -0.6718637574
C    4.1907986418  -0.9813346309   0.9785476055
C    3.4891023367   1.3643436363  -1.6791810059
C   -0.2157700129   3.7343969563   1.5837116449
C    5.1079747068  -2.2739239655   2.7250405107
H   -4.3976701043  -1.2774725196  -0.9127294356
H    0.5384354821  -0.3330444662  -1.3416709903
H   -5.6050103509  -0.0975301133   1.0818388008
H    3.5149085830   0.9339623239  -2.6822182516
H    2.6216497579   2.0230819494  -1.6377789276
H    4.3954370029   1.9440355221  -1.5270949106
H    0.6846715171   3.1670499946   1.8180265789
H   -0.0276659468   4.3814767438   0.7273762856
H   -0.4925833418   4.3414466418   2.4405587532
H    4.3263609637  -2.0533371293   3.4516192903
H    6.0699966394  -2.3035906266   3.2289081971
H    4.9114936109  -3.2417812235   2.2646799404
H    0.9457694814  -2.7404554933   1.1291800195
*