! 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   -1.7155917583   0.7499584247   1.1982564057
F    1.0641778977  -1.6994449991  -2.1791887991
F    1.0929747862  -3.2994019755  -0.7441424542
F    0.1966219664  -3.6060357041  -2.6782703103
O   -2.8261680878   1.6321748166   0.9178103495
O   -1.3635140919   0.4030237110   2.5590075302
O   -4.2267329132  -0.6174365182   1.9877785386
O   -5.5122672401  -0.6802186158   0.1519282336
O   -1.1191420872   1.6202561796  -1.5600616739
O    5.6556157048   1.9544480611  -1.3601188715
O    3.4897441854   1.1481054428   2.6660279583
N   -0.8694661234  -1.2186515808  -0.3233862764
N   -0.3220310074   1.3602492102   0.5545828831
N    1.1050608744   1.8086018231  -1.2206398491
N    3.3761820660   1.8874598764  -1.2917579807
N    2.2837479964   1.4701348382   0.7543906566
C   -1.9603561515  -0.7531774857   0.2248888294
C   -3.2244523477  -1.2967400191   0.0233422306
C   -0.9617767928  -2.2528174222  -1.1410078294
C   -3.3121765906  -2.3595040125  -0.8619427342
C   -2.1645383211  -2.8537315399  -1.4611139712
C   -4.4561175024  -0.8150941795   0.7088670731
C    0.3576194702  -2.7198691573  -1.6964341316
C   -0.1833491005   1.5985427780  -0.7933809139
C    2.3032453646   1.7166465618  -0.5442612091
C    4.5426836375   1.8013263740  -0.6681123093
C    3.4598240042   1.3898221094   1.3694476280
C    4.6578424571   1.5526607495   0.6952195100
C   -5.2797215678  -0.0522639820   2.7740201547
C    5.5689376067   2.1866161316  -2.7634725267
C    2.2593599342   0.9785141570   3.3657687652
H   -4.2710292167  -2.8110495289  -1.0774506577
H   -2.2285882285  -3.6805772997  -2.1528210337
H    1.1891029027   1.9893352164  -2.2127955312
H    5.6142862527   1.4874339233   1.1929734730
H   -6.1436723274  -0.7151993659   2.8072169809
H   -4.8728980250   0.0633133129   3.7740704135
H   -5.5786915521   0.9218806505   2.3878546199
H    6.5960239568   2.2646933334  -3.1104011307
H    5.0432962264   3.1147358865  -2.9886198756
H    5.0781368083   1.3612782284  -3.2796112906
H    1.7025555256   0.1148749500   2.9994940920
H    2.5328953420   0.8027270256   4.4027465801
H    1.6377529098   1.8730521959   3.3129182534
H    0.5500325545   1.2569631424   1.0969417844
*