! 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    1.1614751168   1.7474292159  -1.3253229965
F    1.1780197326  -0.8933592366   1.8130583711
F    0.8754613837  -3.0088989330   2.0712025094
F   -0.1741614287  -1.9532552122   0.5185875540
O    1.0500044676   3.1898526532  -1.3827151234
O    1.1105013886   0.9947930176  -2.5665251023
O    0.2991917922   2.3181104435   1.4465345573
O   -3.3262843190  -1.4473909511  -2.0535827481
N   -0.1086363090   1.1216239547  -0.4390958834
N   -1.5807607477   1.0736743505   1.3638706568
N   -3.5632040502  -0.0164996213   1.6245799039
N   -2.4123235885  -0.1623320309  -0.4177202423
N   -4.4471311313  -1.3004458030  -0.1363823907
C    3.0543946582   0.0096425124  -0.2397262453
C    2.3988829085  -1.2236451891  -0.8177010522
C    2.6045897088   1.3269719911  -0.3828743431
C    2.1343095107  -2.3386772109   0.1948430688
C    4.2365602966  -0.1660942025   0.4784305932
C    3.2829706969   2.4033124546   0.1826311359
C    1.0101811178  -2.0466876649   1.1472317669
C    4.9220772418   0.8947357589   1.0426004333
C    4.4423255700   2.1875891293   0.9011713572
C   -0.4083734960   1.5642913250   0.8200226494
C   -2.5476425587   0.2710632163   0.8285419178
C   -4.4927850115  -0.8044932087   1.0919452474
C   -3.3843131360  -0.9502969499  -0.8427638760
C   -5.6460155139  -1.1757850579   1.9533213616
C   -2.1942361238  -1.1469684811  -2.8698587824
H    1.4863617523  -1.0032667967  -1.3612862192
H    3.0790095102  -1.6331191238  -1.5670947574
H    1.8773628452  -3.2505141578  -0.3477151474
H    3.0262745602  -2.5703587902   0.7773262895
H    4.6392725032  -1.1644112539   0.5951340891
H    2.9107216389   3.4103540861   0.0672804478
H    5.8345773200   0.7095438922   1.5934039868
H    4.9651910673   3.0242972979   1.3432910798
H   -0.8008020864   0.5377789902  -0.9253597257
H   -1.7567803816   1.3792047601   2.3130525593
H   -5.9395970696  -0.3450059299   2.5922772584
H   -6.4955900643  -1.5013878122   1.3583089165
H   -5.3571809878  -2.0014940362   2.6080267023
H   -1.2710101013  -1.5123103575  -2.4196030402
H   -2.1157620472  -0.0786078849  -3.0715468167
H   -2.3598561051  -1.6727499875  -3.8057571277
*