! 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   -1.5064333003   1.2200822255  -0.6573124714
F   -3.2579880080   1.3552537808   2.4954077862
F   -4.1560103226   1.4931232883   0.5409374939
F   -5.0024934260   0.1981385214   2.0257907442
O   -1.3391767782   2.2170282087   0.3804817471
O   -2.4049967713   1.4354849921  -1.7654782730
O   -0.4486560593  -0.2432022954  -3.1234821455
O    5.6912386383  -1.7762448695  -0.7168570881
O    3.2114596418   1.2751481070   1.7520837732
N    0.0191118297   0.9331487825  -1.2114824676
N   -1.1670787705  -1.3384147132  -0.2326210345
N    1.6008161905  -0.4396303594  -2.2102997543
N    3.6458507731  -1.1032629112  -1.4698252271
N    2.3911690120   0.4424207353  -0.2091517435
C   -1.9388643888  -0.3475163377   0.1440487555
C   -2.9799998448  -0.4814909959   1.0604557367
C   -3.1804947206  -1.7497435928   1.5908859501
C   -3.8501757970   0.6513977986   1.5290032505
C   -2.3708325232  -2.7982565142   1.1922728580
C    0.3158967553   0.0559312247  -2.2397832566
C   -1.3720530426  -2.5472282437   0.2702719939
C    2.5818406934  -0.3561226404  -1.2458667160
C    4.6049243074  -1.0443585137  -0.5568666154
C    3.3602711502   0.4938069368   0.6995593821
C    4.5241937073  -0.2460318614   0.5791044823
C    5.7899319798  -2.6220857175  -1.8596899324
C    2.0101860474   2.0304692912   1.8883841751
H    0.7756157086   1.0559272040  -0.5160945359
H   -3.9624506575  -1.9310486213   2.3150041086
H   -2.5140949249  -3.7913243756   1.5926199472
H   -0.7125341087  -3.3337279497  -0.0730851414
H    1.8229418814  -1.0495941079  -2.9862475690
H    5.3126042069  -0.2065908066   1.3164992176
H    6.7413309224  -3.1382624661  -1.7603372207
H    4.9850971428  -3.3568373682  -1.8893380070
H    5.7876159278  -2.0493683614  -2.7872604471
H    1.1374519182   1.3837359525   1.9882187190
H    1.8687194792   2.7213344413   1.0566589577
H    2.1252545554   2.6032054392   2.8048495835
*