! 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    1.8001458428  -0.8261784934  -1.4217400352
O    2.2591064540  -2.0422932094  -2.0488865483
O    1.8304716382   0.4174165547  -2.1555114838
O    2.2880141729   2.6587628221   1.6006174761
O    0.7492534763   1.7003225046   0.2838534733
O    0.5943092724  -2.8443858259   0.3336794868
O   -2.9531444166   1.8930687044  -1.7693245956
O   -5.7606713169  -0.5590734182   0.9949885108
N    3.6177983403  -1.4601564715   0.5621823825
N    0.2304226137  -0.9997014669  -0.9377687199
N    4.1947244562  -0.9800115388   1.6526904087
N   -1.4705196638  -1.9321864383   0.3332859953
N   -2.1874179400   0.0015417743  -0.7411952200
N   -3.6134332938  -1.2519855588   0.6573136781
C    2.6947453119  -0.6071443567   0.0812186575
C    2.6829670071   0.4985592727   0.9191159036
C    3.6519705517   0.1971563493   1.8819041027
C    4.0475384967  -2.7598006187   0.0762303097
C    1.7994943642   1.6677273283   0.8751870224
C   -0.1596459050  -1.9846276411  -0.0690789560
C    1.5268966239   3.8751732676   1.6989400392
C   -2.4610317944  -1.0117883151   0.0617606401
C    1.6889718843   4.7517337306   0.4792358245
C   -3.1702822726   0.8677727280  -0.9687935035
C   -4.5832144441  -0.3787364591   0.4261847258
C   -4.4236007624   0.7311042332  -0.3953071325
C   -1.6761691037   2.0346566588  -2.3878704641
C   -5.9540574326  -1.6957310087   1.8311333611
H    3.9561073583   0.7833881555   2.7344704384
H   -0.4319058178  -0.2323223530  -1.1220469456
H    4.6995719589  -3.1739774996   0.8378297854
H    4.6019928258  -2.6637914376  -0.8535440654
H    3.1978249175  -3.4188873425  -0.0641185770
H    1.9276623762   4.3704088745   2.5815680317
H    0.4772835036   3.6469559441   1.8908778410
H    1.1945594279   5.7065317797   0.6636680160
H    2.7400374911   4.9580170634   0.2746908552
H    1.2400871581   4.3131952439  -0.4112070744
H   -5.2227117069   1.4344031582  -0.5790992942
H   -0.8869210835   2.1854187359  -1.6519025538
H   -1.4370696607   1.1789572631  -3.0206410892
H   -1.7505382644   2.9209882474  -3.0125053594
H   -6.9801039949  -1.6289616009   2.1833606527
H   -5.8242933606  -2.6282705292   1.2813527933
H   -5.2798116274  -1.6884567473   2.6877460809
H   -1.7400909201  -2.6722817141   0.9681144950
*