! 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   -1.8677725084  -1.2245156145  -1.0852260744
O   -0.4344738350  -1.1071421114  -0.2917373954
O   -1.9108773968  -2.6366927453  -1.3742698794
O   -1.8837944317  -0.2599682268  -2.1566826901
N    1.9076599919   2.1800220514  -0.2724758845
N   -0.2243515358   1.1682333391  -0.1138693138
N   -3.0447612037  -0.8911446705  -0.0171083022
N    0.0316023766   3.4533774609   0.0195835606
C    2.2980722100  -1.5620857563  -0.7080124770
C    2.3906372090  -2.4032594136   0.5691258779
C    1.7140814418  -0.1932812809  -0.5025451205
C    3.3230495234  -1.8342341616   1.6290043225
C    2.4636515619   0.9915628871  -0.4607243529
C    0.3563065222   0.0138615730  -0.3152819154
C    3.3643827124  -2.6940212858   2.8832179342
C    0.5814192211   2.2320279006  -0.1144716503
C    3.9460132891   0.9736624911  -0.6546513731
C   -1.3414593837   3.6841354823   0.4106634284
C   -3.3762818354   0.5033404182   0.2635095362
C   -3.1052920169  -1.7498995716   1.1654833055
C   -1.6014848770   3.4938895233   1.8955420168
H    3.2932736661  -1.4735883676  -1.1469819667
H    1.7013091838  -2.1056093783  -1.4440737057
H    2.7333515068  -3.4045043439   0.2917158701
H    1.3929559683  -2.5339193730   0.9971773437
H    4.3322231271  -1.7447822452   1.2156600308
H    3.0090964836  -0.8206909869   1.8961671225
H    2.3761348155  -2.7748466633   3.3399686650
H    3.7056303410  -3.7064929660   2.6590736050
H    4.0392506249  -2.2785252638   3.6325315016
H    4.2089573021   0.5730402065  -1.6349318050
H    4.4403002804   0.3461088881   0.0872507658
H    4.3532879619   1.9786046660  -0.5784199213
H    0.6835146587   4.2077742589   0.1614471654
H   -1.5877341207   4.7052155345   0.1215868087
H   -1.9895183747   3.0336879250  -0.1749904922
H   -4.3933895641   0.5170862947   0.6498390844
H   -3.3553328005   1.1031208282  -0.6400799571
H   -2.7110893970   0.9423766252   1.0062757348
H   -2.9646163018  -2.7947243437   0.9064134586
H   -2.3712437141  -1.4606528648   1.9201030907
H   -4.0992157747  -1.6480200909   1.5946670531
H   -1.3531728252   2.4832297916   2.2212729930
H   -2.6549839696   3.6681088387   2.1186432300
H   -1.0146272898   4.1943255269   2.4912135757
*