! 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   -2.5295349879   0.2082798927   1.0191997996
O   -0.8148791128   0.8845976683  -2.2660521052
N   -1.8924402016  -0.1339259278  -0.5150509093
C    1.8374848943  -2.2492455845   0.5620296548
C    0.7444884056  -1.5160941467  -0.2025891884
C    3.2166709899  -1.5981674426   0.4797615122
C   -0.6007890288  -2.2231408898  -0.1336163347
C    3.2769064989  -0.1524447249   0.9889972605
C   -1.6982806533  -1.5173265978  -0.9178964700
C    3.1125449868   0.9144342521  -0.0907516577
C    3.0970265915   2.3236360687   0.4814672752
C   -1.3643271152   0.9513383609  -1.1690929283
C   -1.5812459277   2.1375262565  -0.3566399281
C   -2.1772316438   1.8720096856   0.8160719792
H    1.9092807208  -3.2765920989   0.1914753452
H    1.5436347052  -2.3268610008   1.6144012095
H    1.0424303980  -1.3949998845  -1.2490406331
H    0.6398633281  -0.5073359537   0.2064970541
H    3.5780997211  -1.6365391154  -0.5534500436
H    3.9095297204  -2.2142130304   1.0580780787
H   -0.9059219642  -2.3393169318   0.9114124167
H   -0.5165894296  -3.2353191679  -0.5380685706
H    4.2381759914   0.0185871632   1.4824499456
H    2.5197684732  -0.0059322576   1.7683816419
H   -2.6453196297  -2.0489237807  -0.8172079937
H   -1.4602236358  -1.4986134957  -1.9803208609
H    3.9327809724   0.8190017424  -0.8086386944
H    2.1954251053   0.7494221778  -0.6621795042
H    3.0293003388   3.0760470764  -0.3052667113
H    2.2448304248   2.4692030688   1.1483658742
H    4.0020720379   2.5295083365   1.0566435912
H   -1.2752046105   3.1208408184  -0.6794423304
H   -2.4476388596   2.5707743877   1.5939011242
*