! 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   -3.0095955351  -0.1781480254   1.0023356107
O   -1.8744301576   0.9441094971  -2.4098923748
N   -2.3568376688  -0.3177316497  -0.5556230297
C    1.8847434876  -1.1474629949   0.5020191162
C    0.6208753501  -0.7817205953  -0.2658120903
C    2.9676901753  -0.0794800280   0.4221337174
C   -0.4469207216  -1.8618872246  -0.1714534078
C    4.2209141155  -0.4474489201   1.2077405639
C   -1.7121220788  -1.5561806586  -0.9585685279
C    5.2965241271   0.6350674265   1.2170909894
C    5.8837597072   0.9367995832  -0.1546610363
C   -2.3443803164   0.8481151038  -1.2781114413
C   -2.9727705454   1.8938938336  -0.4868420642
C   -3.3565445668   1.4766852875   0.7296157729
H    2.2807833979  -2.0947660483   0.1205058763
H    1.6292729128  -1.3276929436   1.5518212989
H    0.8671064813  -0.6033911578  -1.3176483467
H    0.2297729318   0.1651331098   0.1210303162
H    2.5701418298   0.8693540618   0.7997888352
H    3.2189823660   0.0942656411  -0.6286573962
H   -0.6963669637  -2.0471810030   0.8785152682
H   -0.0538157295  -2.8072497730  -0.5548509650
H    4.6438266478  -1.3741272991   0.8040506443
H    3.9366998062  -0.6717662676   2.2406442740
H   -2.4272204681  -2.3745348695  -0.8641390629
H   -1.4887298000  -1.4551792192  -2.0196612698
H    4.8813640974   1.5524023315   1.6462218532
H    6.1020239730   0.3266125169   1.8886517781
H    5.1369711713   1.3345098015  -0.8431394022
H    6.6848034841   1.6743514731  -0.0876008987
H    6.3043378893   0.0379071485  -0.6106033468
H   -3.0999543077   2.8993605091  -0.8583444292
H   -3.8409138006   2.0517811745   1.5053376617
*