! 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   -2.2378944518   0.5639079316   1.5526584710
O    4.6897271486  -0.3624629331  -0.3514982045
O   -2.9369903392   1.7916462077   1.2294642873
O   -2.2352726468   0.0663269201   2.9094331019
O    1.1710215833   2.5200558760  -0.0455259314
O    0.1182631927  -1.2356682287   1.5054334848
O   -2.0238427373   1.3729329284  -1.4902618274
O   -4.2084790052   1.4016279572  -1.9625153065
N    3.1528090774   1.3432062532  -0.3457391856
N    1.5166263975   0.2921433282   0.5767726383
N   -0.6587236116   0.8591495282   1.0868020695
N    2.5478761773  -0.6147258441   0.5064432403
C   -2.8160117740  -0.7302062664   0.4863530654
C    3.4923995923   0.0532284048  -0.0497364759
C   -3.2939191851  -0.4529117544  -0.7963215587
C    1.8602208436   1.5212938309   0.0475930162
C    0.2965868443  -0.1173282808   1.1002864518
C    4.9975994250  -1.7441898362  -0.0757471953
C   -2.8928713723  -2.0084120336   1.0181323961
C    6.3957729573  -2.0152342232  -0.5773441845
C    3.9887132705   2.3358451267  -0.9832679509
C   -3.8575590070  -1.4872531694  -1.5305640329
C   -3.4279891878  -3.0350552218   0.2557396548
C   -3.9113377223  -2.7737615532  -1.0145794976
C   -3.2467657007   0.8862986717  -1.4567307889
C    6.7804462871  -3.4677818129  -0.3401221029
C   -1.8447609614   2.6655096594  -2.0756733133
H   -0.4532388122   1.7754208566   0.6850719630
H    4.2659301127  -2.3801520266  -0.5802061765
H    4.9193753338  -1.9198111625   0.9999381087
H   -2.5472109423  -2.2126403950   2.0205442871
H    6.4513579222  -1.7878799638  -1.6445441718
H    7.1031259425  -1.3560589892  -0.0685011632
H    4.2472878732   2.0279359660  -1.9940008004
H    3.4376799087   3.2702724821  -1.0325607240
H    4.8957822574   2.4971490598  -0.4057322996
H   -4.2444745917  -1.2906988136  -2.5213131341
H   -3.4761490221  -4.0339349855   0.6664815252
H   -4.3400613695  -3.5697245343  -1.6080211422
H    7.7904652133  -3.6617456530  -0.7000638331
H    6.7559121209  -3.7237234307   0.7202930718
H    6.1097629184  -4.1519547430  -0.8625773525
H   -0.7877676420   2.8924658318  -1.9775415179
H   -2.4281435592   3.4216977884  -1.5513632289
H   -2.1157184794   2.6619101868  -3.1309782851
*