! 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    1.1105475656   1.5291049724   1.6364027330
F    0.3602834715  -3.0382274195  -1.3544695644
F    1.5885957896  -3.7383308827   0.2639059757
F    2.0978067077  -4.2403364694  -1.7660837202
O    1.1299311841   0.3297623759   2.4539478504
O    1.0608291821   2.8216616259   2.2851616660
O   -0.0597124892   3.2669001554  -0.4724578797
O   -3.1745087324  -1.9607350029   1.1522039273
N   -0.2510312457   1.3275811507   0.6930598226
N   -1.9445296077   2.0497540873  -0.7260651921
N   -4.0094762158   1.1714141796  -1.1113696466
N   -2.4911611581   0.0173211611   0.2611146054
N   -4.6324151219  -0.8686876924  -0.1224993603
C    2.7781123053   0.3816809956  -0.2756021711
C    1.9720084521  -0.8920823564  -0.2054795421
C    2.4541193870   1.5215624180   0.4807712990
C    2.4826727786  -2.0158870025  -1.0978249308
C    3.8814863211   0.4936594423  -1.1149287768
C    3.1849591736   2.6986461837   0.3956418204
C    1.6351920560  -3.2535846055  -0.9868114045
C    4.6250442934   1.6628661399  -1.2016551780
C    4.2797828582   2.7700488016  -0.4489359827
C   -0.6969818238   2.2829582965  -0.1785948660
C   -2.8391138163   1.0388972666  -0.5109453905
C   -4.8772865470   0.1908962104  -0.8807245846
C   -3.4249433566  -0.9071139797   0.4152164677
C   -6.2059370333   0.2799297681  -1.5410649908
C   -1.8877241092  -2.1053339129   1.7495469151
H    1.9508582193  -1.2365871101   0.8279749898
H    0.9403594818  -0.6601501491  -0.4822583066
H    2.4893808599  -1.7166709156  -2.1478021052
H    3.5043423020  -2.2925359975  -0.8292894065
H    4.1832276711  -0.3463137783  -1.7241108127
H    2.9092512169   3.5628189383   0.9822753619
H    5.4775844415   1.7010018304  -1.8667714124
H    4.8503777251   3.6860694276  -0.5143600133
H   -0.8666666215   0.5294458964   0.8937026720
H   -2.2663837860   2.7792400197  -1.3502353473
H   -6.1478635479  -0.1751631821  -2.5327331847
H   -6.9628509202  -0.2578794910  -0.9748563516
H   -6.5101053911   1.3159404550  -1.6740862180
H   -1.1046392923  -2.1762978578   0.9943358004
H   -1.9241985081  -3.0388237235   2.3037419672
H   -1.6676883780  -1.2921194676   2.4412033209
*