! 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    1.4240732339  -1.8326961064  -0.5515318209
O    0.9520899090  -1.4629089680  -1.8753739055
O    1.6266132436  -3.2320976307  -0.2299403796
O    1.9665982049   1.0035470578  -3.6887237469
O    3.6272877039  -0.3188913823  -3.0043029770
O    1.1782103975  -1.8582079146   2.4275115837
O   -3.3965223290   0.6621919514  -1.0614707092
O   -5.1372376885   0.4910078972   3.2358880072
N    0.2764397931  -1.1688270712   0.4584259302
N   -0.8576307857  -0.8862979474   2.4617114200
N   -2.1102544691  -0.1004961034   0.6687248351
N   -2.9879912069  -0.1935460993   2.8574306647
C    2.9353004176  -0.9459280581  -0.1716199664
C    2.7534105354   0.5359383348  -0.2591077439
C    2.6449096408   1.2281911945  -1.4717813296
C    2.6347105122   1.2442928659   0.9316411528
C    2.4354174037   2.6047288819  -1.4629950277
C    2.4464019963   2.6174663038   0.9343925381
C    2.3495762916   3.3000662304  -0.2673142458
C    2.8042257827   0.5378884322  -2.7812435791
C    0.2628531328  -1.3464606713   1.8136207797
C   -2.0360498873  -0.3709823853   1.9604692983
C   -3.2661511955   0.3830423804   0.2243213110
C   -4.1331691404   0.2928870193   2.3990409805
C   -4.3441884388   0.6073087006   1.0617270638
C    2.0372746777   0.4370613085  -4.9990035643
C   -2.2937704476   0.4328775832  -1.9357875636
C   -4.9714297057   0.1649788433   4.6137171309
H    3.6716773121  -1.3414238028  -0.8713044296
H    3.2308236703  -1.2552098401   0.8301547200
H    2.7018162623   0.7130066015   1.8727930435
H   -0.5345550161  -0.6994071170   0.0322107294
H    2.3608209713   3.1483084453  -2.3946919963
H    2.3745831638   3.1488471584   1.8735952108
H    2.2064756755   4.3718130666  -0.2783720674
H   -0.8482627368  -1.0386285330   3.4616272102
H   -5.2844587177   0.9976777292   0.7013525203
H    1.7871721778  -0.6232964224  -4.9819473116
H    1.3003423523   0.9695106877  -5.5924302123
H    3.0230494014   0.5719565533  -5.4423769044
H   -2.0145187168  -0.6204556266  -1.9655809667
H   -2.6350766771   0.7323770510  -2.9226024267
H   -1.4304748008   1.0405945549  -1.6633898252
H   -4.1953859948   0.7706325531   5.0804362518
H   -5.9261241783   0.3861778499   5.0825182101
H   -4.7402683767  -0.8902399285   4.7544715334
*