! 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   -2.5113587589   0.1025096804  -1.5334809329
F    0.4121619673   4.3056796959   1.0690874561
F    0.2527798330   3.3974614282  -0.8860867821
F    6.9526272524  -1.6541401364   0.1115543840
F    5.1311504445  -2.5868194287   0.8100141979
O   -2.9564276080  -0.1900170324  -2.8768426921
O   -2.7571318408   1.4089746223  -0.9552888508
O   -3.2535903112   0.7779898606   2.4816812726
O   -1.3072181157   0.4165319021   1.4461004024
O   -0.7791932980  -2.1940882300  -2.2561790352
O    1.8772315774   2.8207750155   0.5285040137
O    5.2104583300  -0.4094586887   0.3597675129
N   -0.8557354254  -0.0702463702  -1.4588641611
N    1.1147510992  -1.3027707008  -1.4185824069
N    1.4583403356   0.7835969175  -0.4372702136
N    3.1531410949  -0.8473767321  -0.5321988372
C   -3.1643750532  -1.1421768290  -0.4484649204
C   -3.1802932730  -0.9585479174   0.9369070655
C   -3.7574635671  -2.2515282645  -1.0290984561
C   -3.8064823736  -1.9139413028   1.7256610780
C   -4.3564516656  -3.2082384188  -0.2227842360
C   -4.3815383840  -3.0384367833   1.1501320032
C   -2.4719449368   0.1623345749   1.6222779477
C   -0.2231952464  -1.2459255418  -1.7505779425
C    1.9271667575  -0.4096200882  -0.7690511939
C    2.2970279138   1.5988119052   0.1787916129
C    3.9614221081  -0.0133294794   0.0857554049
C    3.6011611984   1.2641879949   0.4823155518
C   -2.6717393885   1.8181312262   3.2739760560
C    0.5457154420   3.1542350630   0.4038849649
C    5.6231122961  -1.6641347997  -0.0356062344
H   -3.7649073427  -2.3759998831  -2.1018969484
H   -0.3276613275   0.6520708807  -0.9632237157
H   -3.8298220884  -1.7952906389   2.8005292642
H   -4.8090996609  -4.0790853093  -0.6763189806
H   -4.8526948247  -3.7788299832   1.7821564270
H    1.5549447020  -2.1847366464  -1.6490558547
H    4.2774044333   1.9370669179   0.9881307480
H   -2.3508738523   2.6531870718   2.6512882043
H   -1.8281677465   1.4506303629   3.8573074714
H   -3.4570546370   2.1537494772   3.9445096903
H   -0.1350621160   2.4060381037   0.8101806126
H    5.3575927857  -1.9202494237  -1.0602187245
*