! 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    1.9898368943  -1.7491718671   1.3824399693
F    1.2583723780   2.7736693387   1.9622744712
O    0.6032870004   1.9851494276  -0.6672448165
O    2.0397474943  -0.7874059815   2.4687999228
O    2.6027068074  -3.0468925983   1.5494713271
O   -0.4915898282   3.5315091439  -2.5150351974
O   -0.4100376079   0.1479196190  -1.4255286473
O    0.5830819934  -3.3018947958  -0.7093643292
O   -2.5988161446   0.8064460260   2.8237258285
O   -5.4118075851  -0.2222044786  -0.7181541283
N    2.7792469284   0.7428270377  -1.6714405060
N    0.3676189408  -1.9150408812   1.0761773406
N   -1.4529807635  -2.4251710578  -0.2658279809
N   -1.9983513386  -0.8009589085   1.3108461042
N   -3.4393851929  -1.3426521564  -0.4759264235
C    1.3879137186   1.2088457043   0.2221972423
C    2.2971156363   0.2636583065  -0.5375422841
C    2.1804688183   2.1807582391   1.0933505582
C    2.6328534820  -1.0231770377  -0.1043029218
C    2.9226309560   3.2671304432   0.3573000862
C    3.4843945796  -1.8025736132  -0.8737245203
C    3.9849244062  -1.2764320253  -2.0490872747
C    3.5953695413   0.0018209681  -2.4064156119
C   -0.2518315343   1.3416713716  -1.4463492891
C   -0.1129267833  -2.5947517288  -0.0161191622
C   -1.0536578431   2.2728987490  -2.3307253321
C   -2.3274511949  -1.4771237566   0.2208030255
C    0.6075798160   3.5309157654  -3.4011469998
C   -2.8682475478   0.1110935474   1.7346715592
C   -4.2918238082  -0.4227653764  -0.0489907004
C   -4.0600634414   0.3608748795   1.0755612985
C   -1.3826998139   0.5718095685   3.5256582102
C   -5.6572573418  -0.9887262305  -1.8940731630
H    0.7179659383   0.6526710030   0.8784069527
H    2.8714032559   1.5994936981   1.7059143299
H    3.6856991391   2.8412540221  -0.2918855595
H    2.2614319241   3.8818121794  -0.2523534845
H    3.4292933523   3.9114103534   1.0759132942
H    3.7532190187  -2.8034832868  -0.5682552116
H    4.6507734972  -1.8496904137  -2.6775852229
H   -0.2983122330  -1.3194045307   1.5906955936
H    3.9516653091   0.4486706977  -3.3266918015
H   -2.0271478601   2.4066673536  -1.8465925914
H   -1.2428038487   1.7472811615  -3.2755338052
H    0.3185266189   3.1890677602  -4.4017550990
H    0.9652243757   4.5568621911  -3.4813356615
H    1.4365312279   2.9066239227  -3.0515199637
H   -4.7624179633   1.1074592789   1.4163766573
H   -1.2614918987  -0.4759618383   3.8008842017
H   -0.5171736165   0.9112973847   2.9547189510
H   -1.4468241670   1.1681061494   4.4320032163
H   -4.8828688425  -0.8347156126  -2.6457264749
H   -5.7364599932  -2.0534164811  -1.6735039523
H   -6.6081630994  -0.6328499381  -2.2820406787
H   -1.7796836896  -2.9106296316  -1.0910744854
*