! 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   -1.1626368485  -1.3525376971  -0.9624758590
F   -3.5604217748  -2.6785438675   0.0376679435
F   -2.6425782668  -2.8317827588   1.9815027909
F   -4.6613813607  -2.1305530886   1.7938249600
O   -2.0282746968  -1.5118837260  -2.1059103064
O   -0.6603772163  -2.5003916439  -0.2347936126
O   -0.7235189595   0.9784976090  -2.8809588772
O    3.6123104514  -0.7886353504   1.3095389076
O    4.9765376724   3.4034452805  -0.1443300604
N    0.1851768995  -0.5025767632  -1.3854196943
N   -1.5208344244   0.9792194108   0.1697753606
N    1.2650028429   1.4732732093  -1.9472443159
N    2.4310964488   0.3109060594  -0.3056210948
N    3.1197156705   2.4371955838  -1.0519143899
C   -1.9693227166  -0.2512307626   0.2307572509
C   -2.9581247859  -0.6724083701   1.1177660358
C   -3.4731154376   0.2907491382   1.9762649345
C   -3.4542277201  -2.0872235060   1.2280587136
C   -3.0054929120   1.5910793425   1.9111760392
C    0.1599708044   0.6694616257  -2.1199462308
C   -2.0245668687   1.8939283752   0.9856941976
C    2.3137815329   1.3927290387  -1.0569250329
C    3.4567061396   0.2709989853   0.5393861431
C    4.1381164270   2.3863401838  -0.2049696755
C    4.3713014662   1.3054334906   0.6383788477
C    2.6737794448  -1.8574910089   1.2143275573
C    4.7459641552   4.5376661184  -0.9757628950
H    0.9969783018  -0.6021290306  -0.7518815875
H   -4.2366518770   0.0387878419   2.6988938289
H   -3.3958366743   2.3533205241   2.5695897028
H   -1.6263294156   2.8962895152   0.8960171572
H    1.2509911313   2.3154497135  -2.5075667521
H    5.2058753370   1.2746886566   1.3235610633
H    3.0129920237  -2.6099592779   1.9212761394
H    1.6697585559  -1.5393359726   1.4980619242
H    2.6581107645  -2.2950375952   0.2155469938
H    3.7847851769   5.0056171306  -0.7620343050
H    4.7924780001   4.2799698056  -2.0338833639
H    5.5440602552   5.2377351024  -0.7427033260
*