! 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    1.8498139182  -0.2113430040  -1.4970698638
O    1.9029245577   1.2395692999  -1.5165648843
O    2.1583281606  -0.9537972434  -2.7015252406
O    2.9081710294   2.1933005283   1.5323718479
O    1.0106353941   1.0057518178   1.4663595091
O   -3.1426994033   2.2954888359  -0.9154083277
O    0.6172630295  -2.7740005351  -0.7468371914
N    0.2915034027  -0.5491499310  -1.0306999982
N   -1.4084994226  -1.9201882847  -0.2393961505
N   -3.5397086517  -1.4396283328   0.3618374190
N   -2.1805915836   0.2502215762  -0.5615897144
N   -4.4041550514   0.7445510451   0.0298816973
N   -5.6787363096  -0.8768459872   0.9851606042
C    2.9028518679  -0.8016565599  -0.1989453729
C    3.0702909661  -0.0611301598   0.9717476110
C    3.6565622801  -1.9393518587  -0.4400881127
C    4.0163024481  -0.4803279412   1.8964223240
C    4.5796795648  -2.3588249677   0.5055756565
C    4.7618017575  -1.6284058568   1.6677405351
C    2.2035508093   1.1006891585   1.3280011293
C   -0.1136573002  -1.8069021990  -0.6881560030
C   -2.4140498528  -0.9885782243  -0.1433561391
C   -4.5157354784  -0.5256695772   0.4506686989
C   -3.2323977350   1.0605412315  -0.4673148315
C   -1.9280892043   2.7772376442  -1.5136099263
C    2.1978411911   3.3659979540   1.9494218586
C   -0.9557164237   3.2906629867  -0.4798017525
C   -6.0305247246  -2.1871447343   1.4743020830
H    3.5393248023  -2.4985198441  -1.3563477305
H   -0.3735217472   0.2262670598  -0.9104283156
H    4.1631590047   0.0798062137   2.8099437876
H    5.1607829945  -3.2515789860   0.3227454603
H    5.4874898088  -1.9475073122   2.4028475178
H   -1.4830100017   2.0061101563  -2.1427747823
H   -2.2523053463   3.5852277804  -2.1666011939
H   -6.3912733777  -0.1649773247   1.0068595265
H    1.6756242772   3.1994408219   2.8901529241
H    2.9511025159   4.1354645506   2.0842822063
H    1.4878162901   3.6846292852   1.1873657870
H   -0.6276269809   2.5107423309   0.2040116642
H   -0.0746181744   3.6828489448  -0.9878287215
H   -1.3927277667   4.1006741464   0.1039721033
H   -5.1470031110  -2.8079145409   1.5668488629
H   -6.7327890454  -2.6834091248   0.8045029056
H   -6.4951658660  -2.1030939192   2.4543794290
H   -1.6614883587  -2.8548798846   0.0540743341
*