! 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   -2.5012183617   0.7054720036  -0.9350634641
O    4.6681024359  -0.3308106359  -0.7525785886
O   -2.7868792502   0.3704176412  -2.3111220324
O   -3.0996056044   1.8798766472  -0.3322635871
O    1.1959779101   2.4812911903   0.1588562504
O   -0.2133400483  -1.0506832972  -1.6206307773
O   -1.6528643043   1.1588783377   2.0803095997
O   -3.7109497778   1.1343651876   2.9541016000
N    3.1839954756   1.3202242764  -0.1628593718
N    1.3716025949   0.3668706175  -0.8260972267
N   -0.8557572186   0.9588629502  -0.7739367647
N    2.3842122465  -0.5157751610  -1.1194693072
C   -2.8669804110  -0.7085216672   0.0710518420
C    3.4366420037   0.0925210031  -0.7070838760
C   -3.0665366372  -0.5830612911   1.4477683065
C    1.8371152114   1.5203640475  -0.2243001392
C    0.0621770746   0.0082530358  -1.1209292159
C    4.8910073191  -1.6463334613  -1.2998504815
C   -3.0749629497  -1.9172937011  -0.5756807899
C    6.3708669486  -1.9368541262  -1.2211021232
C    4.1527745181   2.2392954047   0.3914900393
C   -3.4872117683  -1.6974432943   2.1601756048
C   -3.4637389742  -3.0268680028   0.1587406547
C   -3.6717830669  -2.9157284674   1.5228433037
C   -2.8694748155   0.6762067171   2.2273140965
C    6.6748225202  -3.3262567895  -1.7613916046
C   -1.3469992329   2.3859283829   2.7490286228
H   -0.5575672332   1.8186056521  -0.3103440091
H    4.5364519426  -1.6684604354  -2.3332508638
H    4.3131917130  -2.3740170776  -0.7244282641
H   -2.9471104345  -2.0024220738  -1.6446885291
H    6.9234454992  -1.1872877238  -1.7925653982
H    6.7037700893  -1.8631873609  -0.1830087744
H    3.6326914600   3.1375680382   0.7108686214
H    4.6508949210   1.7987111599   1.2522957390
H    4.8909330022   2.5128426876  -0.3587786635
H   -3.6590168641  -1.6178325479   3.2253683078
H   -3.6165524745  -3.9715825155  -0.3443519136
H   -3.9870695525  -3.7760914281   2.0972533335
H    6.1636465591  -4.1013279882  -1.1879373485
H    6.3699619422  -3.4294743102  -2.8041919814
H    7.7435103635  -3.5335089603  -1.7113782513
H   -0.3171377680   2.6159805405   2.4935910186
H   -1.4348018913   2.2798381271   3.8298533999
H   -1.9945183331   3.1934143505   2.4078895272
*