! 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   -0.4128962686   0.1207997088  -0.7330285654
O    2.0571362249   0.2139197995  -1.4374588133
N   -1.5815762001  -0.2366267499   1.4861680745
N    1.8602181785  -0.1463628326   0.7940052722
N   -0.2608800724  -0.2919120211   1.7676887243
N    3.9422549135  -0.0078927223  -0.2013020297
C   -3.2374319930   0.0856617141  -0.3144194812
C   -1.8396432635  -0.0293874182   0.2413372504
C   -3.9118775749   1.3092038505   0.3132944672
C   -4.0168941227  -1.1821176263   0.0444059733
C   -3.2102885059   0.2484264967  -1.8335187434
C    0.4875410156  -0.1245032518   0.7222161783
C    2.4938885300  -0.3617622593   2.0889472194
C    2.6133695565   0.0319708361  -0.3576216243
C    4.8702404621   0.1523820673  -1.2963822554
H   -3.3742208693   2.2275397804   0.0711686168
H   -4.9309366211   1.4104649227  -0.0646250253
H   -3.9624402194   1.2239610965   1.3986148688
H   -5.0389615150  -1.1120603717  -0.3320006402
H   -3.5586242279  -2.0681448422  -0.3981802891
H   -4.0658680572  -1.3304858548   1.1226443170
H   -2.6850074088   1.1544972495  -2.1427686757
H   -2.7462937016  -0.6054785160  -2.3310480254
H   -4.2298679288   0.3265968903  -2.2128023473
H    3.0907975458  -1.2729963895   2.0846571667
H    1.7298318986  -0.4683177561   2.8484005822
H    3.1201834324   0.4868255943   2.3615788912
H    4.3446424648  -0.1660453449   0.7070824033
H    5.5247978524   1.0054089944  -1.1228091947
H    4.3343733164   0.3171672834  -2.2249037944
H    5.4879074712  -0.7374677681  -1.4104613976
*