! 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    2.0186217172  -1.5578506740  -0.2962737402
F   -0.1326295305   1.8049240488  -0.4022383397
F    0.1069564990   1.5687671293  -2.5349967110
F    0.9682048353   3.2602238367  -1.5309846433
O    1.8206291750   1.2138506302  -1.2881797727
O    2.2851334567  -2.6893297635   0.5617698052
O    2.4624080457  -1.5757364186  -1.6722968738
O   -4.9407291063  -0.5990901927   1.4748418266
O    0.0204426857  -1.2192688540   1.8418943982
O   -1.8799605078  -0.9410645754  -1.8885068104
N    0.3688629207  -1.3052732001  -0.4018577500
N   -1.7577045162  -1.0076796680   0.4460039378
N   -3.6948158268  -0.7257260752  -0.4509242059
N   -2.6413080830  -0.9053251470   1.4948609780
C    2.6049281330  -0.1011495333   0.5191810957
C    2.4596552224   1.1529594114  -0.0685456071
C   -0.4093320573  -1.1898740045   0.7192944831
C    3.2664711358  -0.2351436471   1.7301809069
C   -2.3830313705  -0.8966791987  -0.7829599309
C   -3.7729876739  -0.7423768242   0.9124871239
C    2.9865394547   2.2737389854   0.5437244072
C    3.7814186572   0.8898420233   2.3531357914
C    3.6449924822   2.1331650509   1.7578594674
C   -4.7881114502  -0.5508941795  -1.3808310084
C    0.7071812637   1.9577753561  -1.4261072951
C   -4.9740263953  -0.6407891030   2.9055880984
H   -0.0492861796  -1.2958783064  -1.3342965523
H    3.3771498651  -1.2064986954   2.1904292862
H    2.9097133221   3.2496534304   0.0854175351
H    4.2949735244   0.7893150699   3.2988613734
H    4.0550785653   3.0117618920   2.2366530396
H   -4.3936716886  -0.6078432341  -2.3910240324
H   -5.2560052533   0.4212647195  -1.2430484938
H   -5.5291038744  -1.3363340635  -1.2513768938
H   -6.0165648698  -0.5160185324   3.1813589221
H   -4.3824318434   0.1678243636   3.3339584944
H   -4.6094586356  -1.5984842410   3.2766150990
*