! 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   -2.5465094176   0.7508764944  -1.1148144954
O    4.4967324528  -0.6518905238  -0.4866736833
O   -2.9578505965   0.4206915340  -2.4614304967
O   -3.0834645134   1.9309761196  -0.4627899094
O    1.2008564831   2.4825952234  -0.1992994080
O   -0.3488521672  -1.1176088973  -1.7027725924
O   -2.9730079206   1.1268906675   2.8972327324
O   -1.0263812769   1.0343808468   1.8004661178
N    3.1059950296   1.1516441764  -0.2119376349
N    1.2806890333   0.2577813209  -0.9224081713
N   -0.8939995777   1.0045723832  -1.1053016821
N    2.2395841927  -0.7242651350  -1.0271618354
C   -2.8352198821  -0.6563024376  -0.0767523592
C    3.3022545741  -0.1459519542  -0.5944643795
C   -2.7245289990  -0.5569655229   1.3112086543
C    1.7900072388   1.4389479183  -0.4120535756
C   -0.0243541876  -0.0358356885  -1.2814724091
C    4.6588937045  -2.0478610682  -0.8192871975
C   -3.2956994301  -1.8159946627  -0.6788726283
C    6.1304648903  -2.3731889490  -0.7652155474
C    4.1027952723   2.0593969828   0.3142643154
C   -3.0844621705  -1.6511763111   2.0849667588
C   -3.6359531084  -2.9047205570   0.1092298962
C   -3.5288899881  -2.8220163628   1.4864834516
C   -2.1442596279   0.6320807517   2.0036338532
C    6.9566880561  -1.6433358460  -1.8122254198
C   -2.5016101079   2.2226319762   3.6928348373
H   -0.5712342136   1.8555532792  -0.6403174279
H    4.2541128971  -2.2300262074  -1.8167619226
H    4.0923590191  -2.6437110527  -0.1016988107
H   -3.3984940374  -1.8807965976  -1.7516228436
H    6.5149452465  -2.1757140077   0.2378287958
H    6.2116645294  -3.4516871030  -0.9163314153
H    4.5270646825   1.6668350164   1.2346001816
H    4.8926596430   2.2225180749  -0.4142455683
H    3.6250813460   3.0101937889   0.5282619644
H   -3.0012242154  -1.6011755363   3.1617882354
H   -3.9890132058  -3.8120301919  -0.3597404778
H   -3.7946555129  -3.6683598310   2.1042099524
H    6.5880529412  -1.8513486838  -2.8178552131
H    6.9401916022  -0.5629913396  -1.6685255704
H    7.9982386037  -1.9610763547  -1.7719363797
H   -3.3230651938   2.4821762278   4.3529222880
H   -2.2509350924   3.0807748317   3.0697368664
H   -1.6347746735   1.9340895983   4.2867513897
*