! 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    1.8636952644  -1.5276845010   1.2434546206
O    1.8569330803  -0.7442229907   2.4575456260
O    2.4296019643  -2.8561182271   1.2628172192
O    1.3700447129   2.7588015996  -0.6434295747
O    0.4896710200   1.3282015447   0.8327838250
O    0.7621757903  -2.6262050839  -1.2199203865
O   -2.9142140954   0.8006101249   2.5458665857
O   -4.9727876075   0.9187888809  -1.6105112730
N    3.6923719251  -1.0370843545  -0.7668443893
N    0.2855792952  -1.5995971738   0.7476908121
N    4.0994639524  -0.1154875499  -1.6286807684
N   -1.2655100395  -1.6639861770  -0.9854098825
N   -2.0942213943  -0.4634116139   0.8231429772
N   -3.1237054833  -0.3899273479  -1.2992743466
C    2.6507224374  -0.5991038978  -0.0368062804
C    2.3718164609   0.6956786547  -0.4569203380
C    3.3185523502   0.9299507939  -1.4592304939
C    4.3664042390  -2.3249509844  -0.7687881924
C    1.3141495762   1.6026970151  -0.0059897419
C   -0.0219199501  -2.0098202794  -0.5282888868
C    0.3643331183   3.7415617321  -0.3314275650
C   -2.1991747717  -0.7955422417  -0.4500318272
C    0.6393101525   4.9623458858  -1.1695927777
C   -2.9828650167   0.4109471287   1.2850770161
C   -4.0170448660   0.4641833215  -0.8182465422
C   -3.9953177281   0.9241129138   0.4926266849
C   -1.8887705495   0.2713455112   3.3845496686
C   -5.0101135703   0.4884449689  -2.9697747470
H    3.4564087473   1.8156148756  -2.0576739402
H   -0.4008393796  -0.9947614515   1.2231258769
H    4.8276728958  -2.5282611142   0.1923023889
H    5.1393797369  -2.2686000368  -1.5264867084
H    3.6735375080  -3.1196295634  -1.0258580563
H    0.4059001662   3.9812221314   0.7323096560
H   -0.6230362152   3.3301091923  -0.5490372568
H    1.6142811528   5.3948780205  -0.9453446606
H    0.5903481051   4.7407371781  -2.2356558355
H   -0.1169084993   5.7158686700  -0.9512624369
H   -4.7217265916   1.6288881095   0.8697089358
H   -2.0624760909   0.7024055131   4.3663800975
H   -1.9465173084  -0.8144241177   3.4590969937
H   -0.8975825050   0.5674398814   3.0419319683
H   -5.1545882376  -0.5884354167  -3.0479304877
H   -5.8624165022   0.9957241576  -3.4128385166
H   -4.1058236395   0.7721242492  -3.5069250582
H   -1.4403324847  -1.9397659375  -1.9429552053
*