! 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    1.8320635118   0.0283342364   1.6393105859
O    2.1918874373  -0.4959128770   2.9376557623
O    1.8516136361   1.4597812646   1.4013286744
O    2.8454337791   1.9518916310  -1.7055418291
O    0.9178464504   0.8493217527  -1.4375730934
O   -2.8192437125   2.3454013819  -0.2262462302
O    0.5545214731  -2.6489420220   1.5876753806
N    0.2748926354  -0.4157771662   1.2734962664
N   -1.4261692085  -1.9173872399   0.7897139002
N   -3.4741063483  -1.5636268097  -0.1240267466
N   -2.0596630695   0.2660396278   0.3090598437
N   -4.1733013063   0.6410426066  -0.6493080171
N   -5.5260543165  -1.1377695499  -1.0666376461
C    2.8477016680  -0.7593281128   0.4173377143
C    2.9637639896  -0.2136122898  -0.8616883220
C    3.5910937621  -1.8660990729   0.7948430124
C    3.8451307162  -0.7996015150  -1.7588273212
C    4.4511724605  -2.4530563737  -0.1212996109
C    4.5780088035  -1.9202077251  -1.3929704895
C    2.1154358520   0.9183465061  -1.3429651748
C   -0.1408840967  -1.7176996346   1.2480826058
C   -2.3538567799  -1.0289850494   0.3062972801
C   -4.3670476298  -0.6859588668  -0.6013316680
C   -3.0159321834   1.0467508666  -0.1848555059
C   -1.5788431131   2.8908158854   0.2513908139
C    2.1549181386   3.0893457327  -2.2293460190
C   -1.6256632515   4.3818777843   0.0379072496
C   -5.9442515848  -2.5154872228  -1.1238579609
H    3.5129229835  -2.2707090129   1.7934494823
H   -0.3658177830   0.2964046968   0.8898164426
H    3.9530485181  -0.3909920161  -2.7549176103
H    5.0258359138  -3.3220940722   0.1679989948
H    5.2535172572  -2.3718452697  -2.1068711923
H   -1.4539760704   2.6547291520   1.3104865145
H   -0.7482797827   2.4488623481  -0.3008274847
H   -6.1640353800  -0.4378512324  -1.4118292714
H    1.4932241143   3.5264822637  -1.4809328921
H    2.9239110872   3.8106130195  -2.4896384279
H    1.5804071742   2.8346314034  -3.1194092307
H   -2.4515636992   4.8426384133   0.5804579223
H   -0.6998113280   4.8219969792   0.4087580227
H   -1.7161118988   4.6349313408  -1.0188470621
H   -5.1590467624  -3.1628102198  -0.7476117816
H   -6.1668505252  -2.8044243662  -2.1512505199
H   -6.8396130082  -2.6722614630  -0.5217006707
H   -1.7142780598  -2.8874227010   0.7721551625
*