! 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   -1.3458678643   1.0128714365  -0.2590512489
F   -4.0503360294   0.7766268489   2.0226339711
F   -4.3769217477   1.5316709562   0.0213412069
F   -5.7082669701   0.0815684628   0.8642104499
O   -1.7661668537   1.8259872997   0.8573210891
O   -1.3120623025   1.5612006512  -1.5997905564
O   -0.2936402594  -0.5896056255   1.9451552091
O    3.6965594909   1.5245872781  -2.4110520769
O    6.3361278049  -0.9202101332   0.5226338772
N    0.1944527627   0.4640888166   0.0012981827
N   -1.6319125573  -1.4775462712  -0.8968982893
N    1.8470932581  -0.6158255519   1.2250991891
N    2.7460904645   0.4473284383  -0.6361075426
N    4.0856987409  -0.7752497088   0.8715330828
C   -2.3011141312  -0.5218891094  -0.2970828744
C   -3.5889209845  -0.6713695555   0.2115738632
C   -4.1392716781  -1.9454002279   0.1209217595
C   -4.4232496358   0.4407603091   0.7900770267
C   -3.4232482362  -2.9668650373  -0.4739154698
C    0.5253037367  -0.2597958733   1.1149950117
C   -2.1743037638  -2.6807790210  -0.9950274894
C    2.9343524938  -0.2943201664   0.4415937631
C    3.8281698150   0.7645284915  -1.3403205795
C    5.1538397448  -0.4656036790   0.1508370315
C    5.0946721606   0.3278591230  -0.9894951967
C    2.4042361054   2.0155642706  -2.7575689203
C    6.4237492514  -1.7460591731   1.6805550397
H    0.9214343511   0.6522197947  -0.6998052928
H   -5.1272083240  -2.1504573698   0.5068976614
H   -3.8362316221  -3.9622651157  -0.5463245824
H   -1.5906651050  -3.4386617736  -1.5014066930
H    2.0594930109  -1.1735468590   2.0420437879
H    5.9739888737   0.5855390694  -1.5613361398
H    2.5543409069   2.6434145639  -3.6318842105
H    1.7208325923   1.2067542850  -3.0197755609
H    1.9743152405   2.6217098399  -1.9593294532
H    6.0818893944  -1.2264088721   2.5756953957
H    7.4780094790  -1.9875978450   1.7884401019
H    5.8552330362  -2.6686607187   1.5617827532
*