! 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   -2.4398860051   0.7823947795  -1.0595391045
O    4.6703419875  -0.5425692364  -0.8881088902
O   -2.7783641895   0.4733701658  -2.4298857585
O   -2.9996430646   1.9549587927  -0.4186477432
O    1.3286113305   2.4288479832  -0.0025833399
O   -0.2293394777  -1.0256256917  -1.8138751899
O   -3.2608288967   1.0173475210   2.9916477704
O   -1.2994209573   1.1614128741   1.9316427730
N    3.2622043004   1.1776991723  -0.3149040688
N    1.4121895804   0.3127183884  -0.9971864102
N   -0.7871185483   1.0039995549  -0.9557875363
N    2.3851462278  -0.6163733274  -1.2835006976
C   -2.7963485871  -0.6411381782  -0.0619529340
C    3.4609614222  -0.0599936700  -0.8581896480
C   -2.8385027700  -0.5546762966   1.3321947952
C    1.9259484672   1.4420479089  -0.3856413625
C    0.0909777095   0.0156683819  -1.3032555972
C    4.8376256454  -1.8729687670  -1.4197415761
C   -3.1560072757  -1.8067751510  -0.7186193489
C    6.2724561908  -2.2856340244  -1.2011219333
C    4.2683150503   2.0469400447   0.2522040459
C   -3.2496567196  -1.6683617345   2.0517539889
C   -3.5463034311  -2.9147218516   0.0185657160
C   -3.5933771836  -2.8443328516   1.3995392685
C   -2.3748638742   0.6449996169   2.0917393995
C    6.6721710898  -2.3684723694   0.2641510689
C   -2.9073254981   2.1105740953   3.8444734986
H   -0.4636496215   1.8136166545  -0.4234342138
H    4.5837812509  -1.8646017391  -2.4819848946
H    4.1505703147  -2.5520698729  -0.9085280994
H   -3.1434254359  -1.8596728328  -1.7972277511
H    6.3842333428  -3.2654036350  -1.6718430716
H    6.9381358485  -1.6093563313  -1.7435594685
H    4.7218892104   1.5906481799   1.1295381991
H    5.0374009991   2.2691693512  -0.4837829177
H    3.7930221722   2.9772073906   0.5490952676
H   -3.2891118417  -1.6281956661   3.1318503592
H   -3.8203939516  -3.8261575123  -0.4942350709
H   -3.9032093128  -3.7039114034   1.9780477320
H    6.6326152125  -1.3963117390   0.7565171324
H    6.0193759577  -3.0477656345   0.8159673689
H    7.6918884552  -2.7408806418   0.3651234682
H   -2.0121582076   1.8889441329   4.4252191546
H   -3.7493737744   2.2461318365   4.5167449958
H   -2.7525734017   3.0238774794   3.2704447856
*