! 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    0.5746349351  -1.2382441195  -1.1333593662
O    0.1679204742  -0.1111465219  -1.9560608741
O    0.4618014291  -2.5803321784  -1.6654652639
O    1.9481095411   2.4825845724  -2.8372338855
O    2.1861891338   1.9486556678  -0.6884464836
O    0.3677020180  -2.9221299112   1.3421804412
O   -3.0864807711   2.2747853998   0.7626412718
O   -4.6160413145   0.2837766872   4.6690326652
N   -0.3583249930  -1.0729724737   0.2342691097
N   -1.2788250905  -1.6841196483   2.2685234694
N   -2.1831663027   0.3078942886   1.4845506984
N   -2.9434753470  -0.7038491406   3.4719718652
C    2.2586182606  -0.9818213321  -0.5560410888
C    3.1336324190  -0.6961221862  -1.7383829398
C    3.1689298988   0.5551819406  -2.3707285980
C    3.8843266873  -1.7398133446  -2.2662281057
C    3.9728962231   0.7337157048  -3.4933782812
C    4.6924118053  -1.5504995695  -3.3767769111
C    4.7405202913  -0.3087539406  -3.9883426124
C    2.3831879115   1.7123431145  -1.8553871023
C   -0.3670164284  -1.9607982272   1.2736681184
C   -2.1722171458  -0.6435880133   2.4029386132
C   -3.0522306381   1.2991489870   1.6510677811
C   -3.8110966247   0.2867922725   3.6230631639
C   -3.9214156400   1.3451345557   2.7272043544
C    1.2056392165   3.6455788301  -2.4761092491
C   -2.1729645607   2.2441448589  -0.3317024004
C   -4.5200260846  -0.7820909388   5.6094532463
H    2.5556931654  -1.8993237847  -0.0495467292
H    2.2344430482  -0.1736164385   0.1702307643
H    3.8426704658  -2.7136095502  -1.7951037279
H   -0.9858926539  -0.2576775142   0.3024293271
H    4.0160067843   1.6965498331  -3.9836261186
H    5.2780875608  -2.3737120521  -3.7636626450
H    5.3693943043  -0.1487085536  -4.8538072910
H   -1.2915233825  -2.3583788405   3.0226013718
H   -4.6310797489   2.1478402015   2.8643762374
H    0.9714560221   4.1513851188  -3.4083393594
H    0.2764772566   3.3796079876  -1.9713629977
H    1.7842662236   4.3135547356  -1.8384490223
H   -2.3415650879   1.3799047586  -0.9752139924
H   -2.3728267788   3.1475720308  -0.9018734252
H   -1.1363928789   2.2581407571   0.0091474027
H   -5.2714342530  -0.5730851647   6.3664933425
H   -4.7330544657  -1.7474559971   5.1501874375
H   -3.5374270051  -0.8175005268   6.0802411255
*