! 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    1.8825245282  -1.3459881070   0.6769061412
O    2.2086119699  -2.5500713190   1.4140200795
O    2.2678642121  -0.0473166740   1.2035860396
O    3.4592719535   2.4449194126  -0.3807545949
O    4.6029798462   0.5673970782  -0.7547701406
O   -0.1868565835  -3.2895940825  -0.2980716641
O   -5.8990881770  -0.0139495456   1.3377590286
O   -1.9307982270   2.3337043411   1.8856575143
N    0.2324374611  -1.2027393371   0.5017731163
N   -1.9379461266  -1.9578386118   0.2074643225
N   -3.9170855556  -0.9837405343   0.7573941605
N   -1.9055477652   0.2120158174   1.0423830009
C    2.4940762829  -1.5266306686  -0.9999162573
C    2.0083877137  -0.4243442123  -1.8875832165
C    2.4901026714   0.8892840057  -1.8176659734
C    0.9793977909  -0.7145763828  -2.7769001667
C    1.9370870387   1.8706801499  -2.6361282779
C    0.4475498770   0.2617115551  -3.6047386224
C    0.9280541688   1.5589357383  -3.5336897066
C    3.6257222910   1.2542928868  -0.9253910300
C   -0.5907218833  -2.2233925256   0.1148762958
C   -2.6055701445  -0.8538383034   0.6925407837
C   -4.5848414927   0.0560881989   1.2363566808
C   -2.5869698131   1.2485015371   1.5206521571
C   -3.9654733366   1.2308128671   1.6493695838
C    4.4879702142   2.9158885537   0.4888974680
C   -6.5582320319  -1.2112034148   0.9335149054
C   -0.5115933580   2.3632736437   1.7549847773
H    2.1526682105  -2.5018342232  -1.3475063735
H    3.5785074380  -1.5715093835  -0.8995620041
H    0.5918334568  -1.7245530947  -2.8277834966
H   -0.2113739757  -0.3241018156   0.8052845877
H    2.3063561817   2.8864137076  -2.5925064574
H   -0.3418319032   0.0070518557  -4.2993213251
H    0.5216724664   2.3300273265  -4.1746983309
H   -2.5331410406  -2.7256338012  -0.0746753898
H   -4.5204093659   2.0709425754   2.0405464098
H    5.4494495621   2.9846634250  -0.0209412419
H    4.1787698289   3.9084499581   0.8049041717
H    4.5879053020   2.2744755946   1.3652845380
H   -6.2202993536  -2.0728608717   1.5093184086
H   -7.6145071819  -1.0435960373   1.1277843044
H   -6.4158376932  -1.4113605025  -0.1286795795
H   -0.2059696998   3.3466507947   2.1024070537
H   -0.0322588286   1.6076391530   2.3784475679
H   -0.1970932141   2.2436837170   0.7171400308
*