! 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    1.4724511429  -2.1063685003   0.1153685282
O    1.7414389663  -3.2217395528  -0.7644490321
O    1.0870173083  -2.3463224142   1.4937020011
O    2.4418367991  -0.0526179547   3.3630859661
O    0.9303988098   0.6658271623   1.8772720762
O   -4.7640272428   2.3899905488  -1.7612531306
O    1.1163276948  -0.9072900950  -2.5704845762
N    0.2240602415  -1.2021085277  -0.5010896532
N   -0.8612569035   0.0750844657  -2.1054972091
N   -2.0552641353   0.0267135288  -0.1168762379
N   -2.8069552938   1.2428007438  -1.9852768575
N   -4.0764468883   1.2464592286   0.0038794353
N   -3.3169283666   0.0329418287   1.7865807219
C    2.8802383539  -1.0301882901   0.1044000275
C    3.0532468062  -0.0898113264   1.1200514008
C    3.8402275432  -1.2100331398  -0.8786871256
C    4.2146972302   0.6691413491   1.1345558062
C    4.9847281023  -0.4272464572  -0.8624698480
C    5.1710598301   0.5077185974   0.1418410186
C    2.0067124500   0.2005510185   2.1475345684
C    0.2278202743  -0.7031933700  -1.7737538895
C   -1.9475088311   0.4540532520  -1.3591490173
C   -3.1503825210   0.4460027421   0.5368936183
C   -3.8451984539   1.6044874166  -1.2426524899
C   -4.6170727903   2.8832578422  -3.1021645764
C    1.5529184320   0.2226995404   4.4495659417
C   -3.6751621321   4.0610024989  -3.1814064317
C   -2.3944900998  -0.8310289342   2.4829461562
H    3.7105940114  -1.9560161022  -1.6492000531
H   -0.5417341184  -0.9093238294   0.1270791238
H    4.3715037535   1.4019856722   1.9150948537
H    5.7316557737  -0.5590102774  -1.6330200101
H    6.0665099225   1.1140518560   0.1610677794
H   -4.3058579904   2.0788077613  -3.7690377504
H   -5.6252202451   3.1821885577  -3.3855571052
H   -4.1384872826   0.3604964838   2.2676355096
H    2.0887001024  -0.0622498858   5.3501793056
H    1.2982719008   1.2810968591   4.4978487150
H    0.6412352839  -0.3694230352   4.3714610476
H   -3.9868337369   4.8660168312  -2.5151133011
H   -2.6493055088   3.7849729653  -2.9404435242
H   -3.6831646931   4.4521645811  -4.1997283441
H   -2.2777290565  -1.7922676495   1.9811395757
H   -2.7924425070  -1.0174924165   3.4764448152
H   -1.4118134445  -0.3717560616   2.5907659910
H   -0.8401148575   0.4393621011  -3.0492677806
*