! 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   -2.4864145573   0.7712788671  -1.1175545922
O    4.6082061078  -0.4660139868  -0.6065698949
O   -2.8506451453   0.3896994866  -2.4631113911
O   -3.0632768996   1.9567313547  -0.5161625016
O    1.2346554111   2.5712758184  -0.1881228693
O   -0.2370260977  -1.0365921037  -1.7553643284
O   -3.0987439327   1.1063519221   3.0029655469
O   -1.2248903403   1.2773436943   1.7999647608
N    3.1768125278   1.2984129020  -0.2742461420
N    1.3662362331   0.3759219147  -0.9870815045
N   -0.8385050974   1.0457624148  -1.0705485661
N    2.3507547062  -0.5732982151  -1.1347582352
C   -2.7794137351  -0.6173646976  -0.0493126598
C    3.4014981358   0.0184189578  -0.6949887149
C   -2.7616911602  -0.4847367288   1.3422621192
C    1.8484557854   1.5548141554  -0.4472232149
C    0.0585336479   0.0431814196  -1.3148192978
C    4.7963826763  -1.8402308431  -1.0001973969
C   -3.1545979065  -1.8084099957  -0.6495300843
C    6.2275234815  -2.2170719664  -0.6998183001
C    4.1508513472   2.2157758256   0.2730321142
C   -3.1296764483  -1.5782559297   2.1149392967
C   -3.5013519948  -2.8946682671   0.1399056215
C   -3.4891157428  -2.7786020797   1.5184295367
C   -2.2721744754   0.7377076665   2.0465737139
C    6.4935489427  -3.6639148945  -1.0881913172
C   -2.6997803352   2.2086413279   3.8236142115
H   -0.5326083204   1.8941825173  -0.5907037268
H    4.5731799939  -1.9398799541  -2.0652792525
H    4.0977734838  -2.4704902490  -0.4442882935
H   -3.1895659026  -1.8979618226  -1.7252885863
H    6.9053434417  -1.5559996464  -1.2451100711
H    6.4258716852  -2.0773540398   0.3655829443
H    3.6522065227   3.1537999269   0.4986757104
H    4.5790532228   1.8185412355   1.1905977749
H    4.9422307339   2.4068922740  -0.4480475758
H   -3.1161715876  -1.5050965792   3.1938858550
H   -3.7878790567  -3.8250634557  -0.3303430589
H   -3.7586516382  -3.6223738709   2.1389241114
H    5.8461775822  -4.3524899461  -0.5424162835
H    6.3320051991  -3.8308708539  -2.1544584224
H    7.5243313851  -3.9392340127  -0.8661933650
H   -2.6000426218   3.1214636148   3.2372227857
H   -1.7619530248   2.0010930985   4.3380799492
H   -3.4922114580   2.3342518475   4.5553107177
*