! 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    1.3012097287  -1.8125995636   0.8934069685
O    0.8884565409  -1.4720838587   2.2352222336
O    1.6850660328  -3.1692765336   0.5823112369
O    2.3276514897   2.5909932036   1.8112309858
O    0.5678353072   1.3087156868   1.2827662585
O    1.0988359966  -1.7809718857  -2.0330975397
O   -4.9776650229   1.0747130245  -3.0244550144
O   -3.6306825288   0.5356088465   1.3840406856
N    3.7657041388  -1.1331655730  -0.1604861421
N    0.0432778547  -1.3478001446  -0.0714012896
N    4.6161038112  -0.1255331389  -0.2761641004
N   -0.9687042152  -0.8769259226  -2.1036249096
N   -2.9719356224   0.0901708407  -2.5635237063
N   -2.2896405761  -0.1781050171  -0.3223047230
C    2.6233083310  -0.7422389079   0.4342495061
C    2.7533751820   0.6073575576   0.7256395093
C    4.0309921575   0.9275755022   0.2555486666
C    4.1736153423  -2.4357397624  -0.6574880661
C    1.7555164681   1.5149204510   1.3012571589
C    0.1258158073  -1.3691339891  -1.4382591755
C    1.4851666319   3.5966790212   2.4028429728
C   -2.1267587589  -0.2983133681  -1.6281128646
C    1.0572807567   3.2296381176   3.8037192029
C   -4.0890766853   0.6632463035  -2.1393377749
C   -3.4151637252   0.3969005668   0.0904305731
C   -4.3780956281   0.8552361417  -0.7932969932
C   -4.7134758116   0.8721679778  -4.4099490030
C   -2.6518638139   0.0598808281   2.3061779760
H    4.5298966912   1.8835002731   0.2682354922
H   -0.7571590046  -0.8568738207   0.3544829559
H    4.3413755990  -3.1294008842   0.1617280708
H    5.1053477466  -2.2844447935  -1.1917635412
H    3.4319096961  -2.8378069547  -1.3388483441
H    0.6254690194   3.7914586623   1.7600443916
H    2.1038312178   4.4920144115   2.4139368160
H    1.9172939711   3.0209263938   4.4407652101
H    0.5198127694   4.0724527293   4.2392795077
H    0.3919103896   2.3681158380   3.8236307828
H   -5.2918971114   1.3237554305  -0.4586337329
H   -5.5693426298   1.2884630800  -4.9347845820
H   -3.8096381475   1.3906039723  -4.7299217404
H   -4.6245861501  -0.1867732187  -4.6530268176
H   -2.4901699558  -1.0138037402   2.2052561412
H   -1.7067908161   0.5902903151   2.1964852336
H   -3.0577835183   0.2617185278   3.2938268784
H   -0.8931958432  -0.9142005855  -3.1117446796
*