! 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    1.2171263910   1.4818915477   1.6457688556
F   -0.1720077318  -2.4167700746  -0.6174200588
F    1.5576884055  -3.5453691311  -1.2193800659
F    0.3144648918  -2.6036163579  -2.7040398500
O    1.2640647019   0.3803980105   2.5910203420
O    1.0115214893   2.8254870121   2.1435562234
O    0.1606783544   2.8314316532  -0.7779780498
O   -3.1600446332  -1.8550615070   1.7803428271
N   -0.0393660370   1.0595777157   0.6283451035
N   -1.6807927294   1.5333438800  -0.9496598641
N   -3.7264604948   0.5862582961  -1.2777393542
N   -2.3469160004  -0.1939789049   0.4560596352
N   -4.4716031523  -1.1411694879   0.1329873290
C    3.1064087838   0.3129642988  -0.0274486160
C    2.3830913841  -1.0084450859  -0.0626593654
C    2.6542763542   1.4742842267   0.6088301958
C    1.6865795922  -1.1888335333  -1.4144829383
C    4.2990454390   0.4121746648  -0.7397754447
C    3.3504971599   2.6756725496   0.5259013124
C    0.8522159547  -2.4370807043  -1.4878273678
C    5.0059801943   1.6000411613  -0.8247245992
C    4.5290543426   2.7386615631  -0.1947445700
C   -0.4715180851   1.8825209147  -0.3778042252
C   -2.6110926155   0.6042529314  -0.5702235243
C   -4.6286862933  -0.3106912386  -0.8872615728
C   -3.3153876265  -1.0391207049   0.7686125596
C   -5.8904507829  -0.3932627508  -1.6683703490
C   -1.9528284671  -1.8038810286   2.5412331279
H    3.1207435237  -1.8002773237   0.0762867193
H    1.6780414940  -1.1111771965   0.7571563094
H    1.0378357633  -0.3391411242  -1.6346103775
H    2.4259969124  -1.2288751960  -2.2167835326
H    4.6843399864  -0.4701355728  -1.2365880095
H    2.9815995236   3.5623758429   1.0204342721
H    5.9311249628   1.6344031757  -1.3845241271
H    5.0692295538   3.6730861590  -0.2586158679
H   -0.6832528184   0.3246753080   0.9522315865
H   -1.9576267904   2.1207134314  -1.7267183266
H   -6.2284773913   0.5969741443  -1.9684244904
H   -5.7141625308  -0.9654218845  -2.5822158482
H   -6.6723381879  -0.8941583244  -1.1032852929
H   -2.0780154846  -2.5326018037   3.3368629887
H   -1.7968848171  -0.8198371894   2.9832316548
H   -1.0898752838  -2.0861723394   1.9389793420
*