! 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   -2.4797109492   0.7417199050  -0.8961840638
O    4.7093540997  -0.1127046099  -1.1422137550
O   -2.8559003492   0.5363633689  -2.2755613990
O   -3.0708546761   1.8230238526  -0.1338636509
O    1.2266741960   2.5387514940   0.1311665888
O   -0.1936635800  -0.8660181370  -1.8724106379
O   -1.3956624034   0.9080461819   2.0782222834
O   -3.3791808410   0.7277852957   3.0951547963
N    3.2185363456   1.4452586388  -0.3582561876
N    1.3983716799   0.5199911566  -1.0380444511
N   -0.8357033116   1.0476266689  -0.8281667157
N    2.4125300115  -0.3163839568  -1.4394016831
C   -2.7197924524  -0.7818224364  -0.0186186329
C    3.4707557407   0.2724765005  -1.0138524418
C   -2.8095066158  -0.8059114836   1.3748442941
C    1.8677378429   1.6258416411  -0.3555274136
C    0.0840230638   0.1542397596  -1.2985136630
C    4.9545053792  -1.4110230288  -1.7250887308
C   -2.9439525370  -1.9248122781  -0.7710553990
C    4.6710433923  -2.5431306051  -0.7606654901
C    4.1911225842   2.3280850727   0.2457432128
C   -3.1366745186  -2.0029096972   1.9968959707
C   -3.2387531298  -3.1176078474  -0.1295771066
C   -3.3366699430  -3.1552012277   1.2509567585
C   -2.5853597257   0.3730914767   2.2645318946
C    5.4388404445  -2.4412461231   0.5481490819
C   -1.0691952129   2.0683118923   2.8486382127
H   -0.5341928466   1.8700668600  -0.3027691857
H    6.0103039021  -1.3830773374  -1.9901551688
H    4.3755118759  -1.5125385094  -2.6451516813
H   -2.9006341402  -1.8936544376  -1.8497205022
H    3.5988202452  -2.6218565032  -0.5696079727
H    4.9519527668  -3.4607561761  -1.2844958499
H    4.9035667121   2.6769358514  -0.4979805503
H    3.6686083034   3.1871930859   0.6559329092
H    4.7200024764   1.8236323967   1.0516272345
H   -3.2223719794  -2.0394274844   3.0747675340
H   -3.4041631072  -4.0110937911  -0.7154893259
H   -3.5775655045  -4.0817483039   1.7540621898
H    6.5146312099  -2.3662667878   0.3775321339
H    5.1358150478  -1.5755338845   1.1386536377
H    5.2656733739  -3.3242299711   1.1638197899
H   -1.0644472475   1.8461409874   3.9153760921
H   -1.7643812639   2.8835657649   2.6488409026
H   -0.0707161136   2.3611673906   2.5388948293
*