! 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   -2.0213087704  -0.4876454076  -1.9287651957
O   -1.2138268188   1.5346375624   0.0529517681
O   -2.7598309641  -1.6069377709  -2.4798242085
O   -1.4436772851   0.4872178375  -2.8376621894
O    1.4168412489   1.3629853610   1.4402951868
O   -1.8639687956  -2.2343780645   0.4722261825
O    4.6377294912  -1.2447238151   2.1458632365
O    3.3590934491   0.4412327703  -1.7519174046
N   -0.7063516207  -1.0625217377  -1.0909278078
N    0.3556883912  -1.9404757837   0.7749525856
N    1.8369624329  -0.7811049682  -0.5858782688
N    2.4947203721  -1.6513629459   1.4944880226
N    4.0193671684  -0.3976224312   0.1960331399
C   -3.0471176994   0.3198713346  -0.7484136297
C   -2.5334935494   1.3308954085   0.0787859519
C   -4.3985764991   0.0018176720  -0.7440437560
C   -3.4251162302   2.0336791021   0.8865066050
C   -0.6600302112   2.5590165300   0.8754487355
C   -5.2698507828   0.7017460470   0.0709472227
C   -4.7751191426   1.7189387239   0.8727459202
C    0.8472016291   2.4858144910   0.8161016822
C   -0.8186144128  -1.7736604202   0.0669835997
C    1.6014948161  -1.4269422830   0.5454316793
C    1.3069435101   1.3625937084   2.8441905798
C    3.6763646870  -1.1043891957   1.2628517213
C    3.0513634685  -0.2639840899  -0.6881013788
C    4.3806292147  -1.9729218841   3.3471808921
C    2.3647759154   0.6504958051  -2.7561655383
H   -4.7756707276  -0.7871277736  -1.3787203164
H   -3.0838797635   2.8334390584   1.5275109602
H    0.2122047685  -0.6458451490  -1.2984881385
H   -1.0118276010   2.4555580709   1.9056066242
H   -0.9774077753   3.5409749563   0.5130453770
H   -6.3224793511   0.4582963850   0.0728498093
H   -5.4469379506   2.2823064375   1.5061486413
H    1.1775430159   2.4765730945  -0.2253061833
H    1.2252566721   3.4156217960   1.2630003768
H    0.2493741378  -2.4525401644   1.6414804838
H    0.2936014553   1.1408917678   3.1937695576
H    1.9664759134   0.5864130496   3.2301361539
H    1.6168575584   2.3192649768   3.2800569134
H    3.5933709130  -1.5048713856   3.9369810940
H    5.3107592496  -1.9477081336   3.9069319517
H    4.1128308022  -3.0074950116   3.1389182496
H    2.8500880485   1.2357687262  -3.5311930627
H    1.5163676453   1.2148750043  -2.3684035538
H    2.0201861629  -0.2907533275  -3.1825809023
*