! 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   -2.1110764252   2.2446556610   0.4719348246
O   -3.2755398995  -1.3353276136  -0.7913804821
O   -3.3395849344   2.2921184578   1.2244256139
O   -1.4869000113   3.4679380188   0.0230476207
O   -2.1209364826  -0.2878311152   2.0567186314
O    3.1350481197   2.2577331715  -0.2129390225
O    4.0915583827  -2.2374842333   0.4162261974
N   -2.3938786762   1.2534526706  -0.8273939125
N   -0.8986164674   1.4970769266   1.3461781356
N    0.1146365140  -0.5359839672   1.8719300344
N    1.6314955419   0.9039430344   0.8576753529
N    2.1074987557  -1.3863341356   1.1699067826
C   -1.6623169327  -2.9542152430  -0.2385122532
C   -2.5822481403  -4.1486318819  -0.3904499445
C   -2.4505602310  -3.5047912947   0.9300809633
C   -2.0969463620  -1.6622924871  -0.7978038050
C   -1.0729238936  -0.7507119395  -1.3776735096
C   -1.2765324853   0.6417726049  -1.4457956670
C    0.0954420194  -1.2776257486  -1.9289540250
C   -0.3386864435   1.4479060021  -2.0775211614
C    1.0413422717  -0.4660338760  -2.5317503440
C    0.8177148120   0.8988297448  -2.6095669432
C   -1.0461218945   0.1935616063   1.7732369905
C    1.3389850389  -0.3186365347   1.2635904817
C    2.7976432362   1.0622511996   0.2379362515
C    3.2724507751  -1.2098208794   0.5611897841
C    3.6837815192   0.0157762458   0.0526173526
C    2.2577977378   3.3596163240   0.0079143045
C    3.6913288665  -3.5172286811   0.9012349346
H   -0.6035106761  -3.1657141350  -0.2302541634
H   -3.4950365384  -3.9936369664  -0.9508146684
H   -2.0977987241  -5.1002624682  -0.5608379513
H   -1.8696422593  -3.9995647025   1.6964955027
H   -3.2699962457  -2.9011971417   1.2954046822
H    0.2638936023  -2.3453761876  -1.9135055921
H   -0.5150889528   2.5101841262  -2.1666757655
H   -3.1722682127   0.6166708545  -0.6644485247
H    1.9375378411  -0.9017107626  -2.9503003868
H    1.5373845384   1.5434525187  -3.0955295259
H   -0.0303589330  -1.4840744689   2.1941454674
H    4.6320355898   0.1455553149  -0.4477343148
H    2.0713849639   3.5224130743   1.0693181130
H    1.3110903975   3.2336915177  -0.5168494272
H    2.7682330485   4.2277805729  -0.3990342723
H    3.5455721343  -3.5119681889   1.9807464062
H    4.5069054158  -4.1908927552   0.6541871386
H    2.7801664897  -3.8649414204   0.4154372499
H    0.0640625231   1.7693099826   1.0911892932
*