! 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   -1.2076824622  -1.3550337321  -0.9509332288
F   -2.5699720164  -2.7841076127   2.0680634962
F   -4.5841587600  -2.0526271981   1.9772685064
F   -3.5828315508  -2.6311331710   0.1714645032
O   -2.1163021590  -1.5017806318  -2.0623133336
O   -0.7042875501  -2.5081523540  -0.2331570403
O   -0.7698925578   0.9382542933  -2.9258100599
O    3.5572294699  -0.7915124557   1.2856471676
O    4.9883299980   3.3346965476  -0.2877167198
N    0.1425272850  -0.5364429566  -1.4249318137
N   -1.4914570088   0.9961468027   0.1593159325
N    1.2374287474   1.4195533503  -2.0252069667
N    2.3936362256   0.2803275498  -0.3605711863
N    3.1125126671   2.3755786928  -1.1634785036
C   -1.9478539876  -0.2288616343   0.2613869677
C   -2.8961601475  -0.6266417099   1.2015606514
C   -3.3560698925   0.3535553462   2.0721852913
C   -3.4068440279  -2.0327574839   1.3503036913
C   -2.8781750673   1.6474389362   1.9657839836
C    0.1193201223   0.6281261163  -2.1721111635
C   -1.9444495243   1.9276843251   0.9857145692
C    2.2898365289   1.3444496134  -1.1386346868
C    3.4188991134   0.2479440867   0.4850774473
C    4.1325335511   2.3308524420  -0.3180735055
C    4.3499364540   1.2699615385   0.5545451672
C    2.5940163517  -1.8406858913   1.2299640280
C    4.7756115554   4.4487886407  -1.1503379020
H    0.9626098497  -0.6332586251  -0.8008886095
H   -4.0846355587   0.1198234267   2.8359416542
H   -3.2251131647   2.4221800566   2.6338691218
H   -1.5418834431   2.9245626648   0.8606622980
H    1.2302088313   2.2508266011  -2.6017516028
H    5.1844718839   1.2452744813   1.2400303747
H    2.9141283978  -2.5732492123   1.9662203386
H    1.5974361504  -1.4880929402   1.4991234766
H    2.5691993031  -2.3161857223   0.2488342454
H    4.8203177796   4.1611477952  -2.2008731208
H    5.5834782640   5.1434064031  -0.9351310401
H    3.8209398107   4.9365114741  -0.9519183249
*