! 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    1.3363090495   1.7813949133   1.5720520208
F    1.8624345819  -3.7082596607  -0.2931610811
F    0.2940949931  -3.0901135698  -1.6338513822
F    0.1900597172  -2.5815163925   0.4542937814
O    1.4753898382   0.8599933781   2.6844626402
O    1.0984113362   3.1808839178   1.8509996253
O    0.1557599119   2.6969994763  -0.9631968655
O   -5.3981414514  -1.1616388675  -1.4173823095
N    0.0536402737   1.1531402226   0.6975502217
N   -1.5644250897   1.2378188121  -0.9765552095
N   -2.1631309973  -0.3009890774   0.6617010377
N   -3.4908125987   0.0619685075  -1.2439111091
N   -4.1631125227  -1.4918816711   0.3976186861
C    3.2091162399   0.4139635119   0.0268084065
C    2.5944209318  -0.9293079743   0.3223158703
C    2.7191097726   1.6493298381   0.4663543355
C    1.7652660135  -1.4149805577  -0.8697641360
C    4.3330641125   0.4420192555  -0.7955061421
C    3.3209428303   2.8490968374   0.1011987230
C    1.0322144677  -2.6964786573  -0.5860471386
C    4.9431493251   1.6293566145  -1.1646016167
C    4.4364596196   2.8388383031  -0.7160476829
C   -0.4112056956   1.7705087622  -0.4323121502
C   -2.4277591966   0.2965854871  -0.4872622936
C   -3.0738854870  -1.1883865344   1.0727693660
C   -4.3159909663  -0.8410896434  -0.7541689535
C   -2.8242563433  -1.8592536793   2.3745582917
C   -5.6587148452  -0.5209122642  -2.6661063195
H    3.4041381333  -1.6354257637   0.5137873004
H    1.9946297270  -0.9093894806   1.2276715345
H    1.0300688600  -0.6641811138  -1.1609352952
H    2.4048700229  -1.5739292073  -1.7401940398
H    4.7421101364  -0.4965957754  -1.1498691461
H    2.9254295954   3.7922268764   0.4492126288
H    5.8164880390   1.6077837183  -1.8029444701
H    4.9034209023   3.7724933062  -0.9980771080
H   -0.5349188354   0.4279916840   1.1334560344
H   -1.8526106732   1.6760535146  -1.8425426340
H   -2.6899612176  -1.1162977926   3.1614339857
H   -3.6459807953  -2.5178648608   2.6416449025
H   -1.9039698866  -2.4427435419   2.3286688529
H   -4.8789403040  -0.7369646396  -3.3960727078
H   -5.7570574323   0.5579808378  -2.5494780256
H   -6.6017956325  -0.9328860541  -3.0142078021
*