! 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 "WATER"
end
*xyz 0 1
S    0.0479665112  -2.8455093695  -0.1023689209
O   -0.5799924295  -3.3076734200  -1.3395636144
O   -1.2493381965  -2.0006330281   0.5743034773
O   -2.8638350282   1.2694906980   0.5870467574
O    2.7567506938  -2.0910673753   0.7435532501
O   -0.4727281136   1.8806249701  -2.8990477606
O    3.4374344679   4.1495999208  -1.8568286969
N   -4.0194436186  -0.6657929985   0.8205901337
N    0.9534171564  -1.4961866293  -0.5069419833
N   -0.0384237515  -1.6880393760   2.4941568643
N    2.7364969394  -0.0422503440  -0.2022010080
N    1.0983691737   0.9042422643  -1.5545914347
N    3.0900231253   2.0503402470  -1.0190443248
C   -1.0524604665  -1.3361357414   1.7407620920
C   -1.9471500460  -0.3131797089   2.0456264838
C   -2.9924344561   0.1513324125   1.0804823126
C   -1.7226257919   0.3761305358   3.2262164944
C   -0.6663383797   0.0064745393   4.0471872738
C    0.1504455908  -1.0278214165   3.6347249422
C   -4.2220547077  -1.9560842300   1.4446853682
C   -4.9974265434  -0.3243899114  -0.1921626402
C    2.1782195676  -1.2718534090   0.0594916898
C    2.2757605292   1.0125661679  -0.9626405589
C    0.6970234636   1.9398891789  -2.2850147863
C    2.6754065438   3.0744999727  -1.7516327012
C    1.4617883686   3.0831475941  -2.4291358556
C   -1.2834097635   0.7198700925  -2.7337630924
C    4.6881986460   4.1864833317  -1.1742171055
H   -2.3723481492   1.1951374155   3.5057779541
H    0.5623121633  -0.7483312720  -1.1018427188
H    0.9943150143  -1.3419980262   4.2353045061
H   -3.9925996426  -2.7733915914   0.7600653741
H   -3.6226130508  -2.0696891808   2.3431314424
H   -5.2670756850  -2.0474448463   1.7407989206
H   -5.0212038689  -1.0963758502  -0.9628814026
H   -4.7571776526   0.6235327766  -0.6609368353
H   -5.9923311084  -0.2532566700   0.2486719950
H    3.6514091626   0.0936114372   0.2071889594
H    1.1378464589   3.9240658865  -3.0242525746
H   -0.7867370471  -0.1785303244  -3.1009916814
H   -2.1736078242   0.8947516575  -3.3311341006
H   -1.5804750550   0.5850691920  -1.6931418829
H    4.5602451093   4.1152498557  -0.0946135965
H    5.1249908107   5.1507234420  -1.4183415701
H    5.3565930396   3.3953936617  -1.5120637885
H   -0.4745203102   0.5193666497   4.9780747867
*