! 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   -2.0426516220  -0.5393322926  -0.0959696744
O   -0.5215134980  -0.6585688464  -0.7331042226
O   -2.7644762436   0.4545689862  -0.8461179057
O   -1.8991106621  -0.4504249398   1.3346303259
N    2.1332216262   2.3271708924  -0.1463207908
N   -0.0691739646   1.4783375321  -0.0892653112
N   -2.6205246030  -2.0011765407  -0.4828376777
N    0.3807661336   3.6301932908   0.5497340780
C    2.2237069752  -1.2854434556  -1.2508314498
C    2.7485635375  -2.1611083984  -0.1080983393
C    1.7224052964   0.0579458763  -0.8036183416
C    1.6829006462  -2.6238052008   0.8759351386
C    2.5683747078   1.1561893977  -0.5907137043
C    0.3899556987   0.3352370813  -0.5258368859
C    2.2591838473  -3.4787262603   1.9942005307
C    0.8262818186   2.4463906569   0.0993936400
C    4.0352304668   1.0599673547  -0.8686831738
C   -0.9842990802   3.8764842280   0.9583250532
C   -2.9640232770  -2.2667924766  -1.8742677018
C   -2.1465650842  -3.1638824400   0.2557784393
C   -1.3333136635   3.3056911901   2.3235114815
H    3.0249396469  -1.1451176193  -1.9801804217
H    1.4383601942  -1.8253394167  -1.7841204405
H    3.5326161758  -1.6245516505   0.4356342173
H    3.2339877949  -3.0394935738  -0.5448615524
H    1.1685218644  -1.7631729257   1.3131946227
H    0.9210879993  -3.1945000358   0.3374070650
H    2.9926393868  -2.9227593297   2.5819444579
H    1.4806853648  -3.8175346329   2.6795634474
H    2.7593168443  -4.3666871806   1.6017235506
H    4.5123172312   0.2887411117  -0.2622200386
H    4.5230065691   2.0085115780  -0.6557953120
H    4.2240696065   0.8052444586  -1.9131800736
H    1.0835438131   4.3146420176   0.7749440161
H   -1.1240945433   4.9572906755   0.9583034568
H   -1.6603285479   3.4709678122   0.2048420482
H   -2.0993171642  -2.5918448380  -2.4572891249
H   -3.4058449384  -1.3945850050  -2.3462782373
H   -3.7087678061  -3.0606776962  -1.8876922210
H   -1.2613562785  -3.6084463465  -0.2034024385
H   -1.9271274892  -2.9156868098   1.2897522513
H   -2.9425336937  -3.9068851568   0.2572960868
H   -0.6896629861   3.7166300938   3.1027246607
H   -1.2390450690   2.2199721067   2.3327906075
H   -2.3655819867   3.5494142148   2.5800892118
*