! 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    1.3992121651   1.6623398622   1.6197349797
F    0.2484820374  -2.6489925391   0.2747685865
F    1.9085806376  -3.6951709598  -0.6061114078
F    0.2777660666  -3.0266395705  -1.8436282953
O    1.5822645786   0.6663497768   2.6592090502
O    1.1707267761   3.0379588053   2.0049509746
O    0.1164806242   2.7553386921  -0.7916309919
O   -5.5151407443  -0.9865104739  -1.2183316924
N    0.0837593869   1.0928048458   0.7534872679
N   -1.6122293702   1.3071393312  -0.8295555603
N   -2.1346562917  -0.3589389924   0.7076192010
N   -3.5733209640   0.1849206342  -1.0701494072
N   -4.1723745410  -1.4916405281   0.4760347960
C    3.2156055155   0.4126420649  -0.0835674148
C    2.6223634199  -0.9520641084   0.1511677945
C    2.7372826071   1.6132532032   0.4541332857
C    1.7496569287  -1.3731840107  -1.0340006877
C    4.3055527941   0.5026158684  -0.9462815430
C    3.3168499527   2.8389973498   0.1432887881
C    1.0500106421  -2.6835319683  -0.8028964679
C    4.8936837419   1.7161748612  -1.2618326109
C    4.3984832054   2.8902918441  -0.7167825241
C   -0.4299587988   1.7930026244  -0.3046889494
C   -2.4600672123   0.3387428678  -0.3669422366
C   -3.0355665061  -1.2643843906   1.1008997080
C   -4.3847361557  -0.7428406330  -0.6045220562
C   -2.7162356533  -2.0502730393   2.3205210817
C   -5.8460314434  -0.2303774079  -2.3830584782
H    3.4449499802  -1.6598855907   0.2667518388
H    2.0595916910  -0.9944777224   1.0791080169
H    0.9905440151  -0.6187839517  -1.2442488807
H    2.3532461833  -1.4647273764  -1.9392441212
H    4.7059185138  -0.4077984391  -1.3760731283
H    2.9302777012   3.7545818384   0.5666525337
H    5.7410973160   1.7427863438  -1.9340385342
H    4.8483833946   3.8438937815  -0.9566293186
H   -0.4840737504   0.3329254465   1.1564228392
H   -1.9431184247   1.8151245396  -1.6404585653
H   -1.8234157826  -2.6547499837   2.1561644170
H   -2.4981871711  -1.3820581857   3.1541357969
H   -3.5389814162  -2.7055075691   2.5927980114
H   -5.1220668138  -0.3893474399  -3.1818913304
H   -5.9140960893   0.8345450605  -2.1623528585
H   -6.8188602131  -0.5948833699  -2.7009523794
*