! 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   -1.9075318588   0.5248104264   1.8099327630
O    4.8883585617  -0.1728712823  -0.5959483100
O   -2.6725074382   1.7362633260   1.5871093995
O   -1.7730520859  -0.0043692661   3.1486903098
O    1.2526725662   2.5464898366  -0.1796404065
O    0.4891811250  -1.1768163348   1.5994193000
O   -4.1379935949   1.4035036554  -1.4283639380
O   -1.9040665393   1.4815368912  -1.3298904334
N    3.2608640600   1.4435899245  -0.5769025767
N    1.7477064562   0.3676252158   0.5129427509
N   -0.3861769821   0.8865679320   1.2194208268
N    2.8134735309  -0.4962598514   0.4063769496
C   -2.5298719797  -0.7493939327   0.7508797597
C    3.6850484411   0.1872664540  -0.2444176398
C   -3.0530895759  -0.4332126622  -0.5044935702
C    1.9942239297   1.5845945387  -0.0960794583
C    0.5957752713  -0.0627513734   1.1529282166
C    5.3118613318  -1.5144910704  -0.2705032531
C   -2.5748111862  -2.0434232619   1.2442887035
C    4.7739423435  -2.5396475822  -1.2461333981
C    4.0101604042   2.4479988962  -1.3012516569
C   -3.6237747949  -1.4478968180  -1.2591328557
C   -3.1294527302  -3.0486932227   0.4665324202
C   -3.6513407827  -2.7507993579  -0.7804731229
C   -2.9524450828   0.9281985946  -1.1123062766
C    5.2751396301  -3.9289032420  -0.8793568604
C   -4.1822273118   2.6797044464  -2.0791987662
H   -0.2773413482   1.7739699978   0.7241914943
H    5.0258430064  -1.7456673937   0.7575140658
H    6.3984573681  -1.4702418670  -0.3160183115
H   -2.1908757319  -2.2767152823   2.2262525308
H    3.6825140420  -2.5325556247  -1.2421475362
H    5.0959130373  -2.2816147910  -2.2571972172
H    4.2627558311   2.0914066000  -2.2964315920
H    3.3938157376   3.3363778429  -1.3954502206
H    4.9174614604   2.7086647237  -0.7625635431
H   -4.0357098025  -1.2285404774  -2.2347603336
H   -3.1583396716  -4.0605201913   0.8451471436
H   -4.0894353771  -3.5313778836  -1.3867000990
H    6.3650082384  -3.9787641768  -0.8896212322
H    4.9378499895  -4.2255294020   0.1148716029
H    4.9056853364  -4.6708154455  -1.5863116284
H   -5.2342655172   2.8936196767  -2.2375668617
H   -3.6684355634   2.6502716614  -3.0389111973
H   -3.7448605868   3.4555536531  -1.4524041310
*