! 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   -2.4923593597   0.7371102658  -0.8915784523
O    4.6953866707  -0.0663598198  -1.1281720052
O   -2.9032639249   0.5397566113  -2.2634648165
O   -3.0911184905   1.7990636991  -0.1058942711
O    1.1975519362   2.5932222732   0.0728810039
O   -0.2095357901  -0.8278473119  -1.9058686412
O   -1.3000056487   0.8850758883   2.0543420334
O   -3.2599690101   0.6840358276   3.1140281495
N    3.1937194657   1.4920420612  -0.3830224654
N    1.3801251403   0.5622081299  -1.0734810462
N   -0.8565243739   1.0867757168  -0.8690687644
N    2.3980471962  -0.2789552980  -1.4600243640
C   -2.6773928756  -0.7978303022  -0.0228752639
C    3.4524429342   0.3107395771  -1.0229815056
C   -2.7166238224  -0.8357192064   1.3728307972
C    1.8450680954   1.6744811554  -0.3968789119
C    0.0689464232   0.1946907317  -1.3323258985
C    4.9887556292  -1.3854078686  -1.6471034666
C   -2.9137498321  -1.9370396012  -0.7773712035
C    5.2707961488  -2.3556758019  -0.5223670379
C    4.1634667691   2.3822033441   0.2189669532
C   -3.0022447719  -2.0426928206   1.9954042946
C   -3.1689493010  -3.1393405270  -0.1365844419
C   -3.2137551265  -3.1910128794   1.2461760383
C   -2.4796414499   0.3385809516   2.2638990955
C    4.0909418259  -2.6288553256   0.3977812336
C   -0.9610342525   2.0388355029   2.8334320253
H   -0.5591369791   1.9043477123  -0.3332681406
H    5.8701868599  -1.2504787294  -2.2708079215
H    4.1717587830  -1.7276817974  -2.2824230036
H   -2.9112819081  -1.8977177793  -1.8562926978
H    5.5892236333  -3.2864376293  -0.9983566513
H    6.1274495685  -2.0010984242   0.0556466038
H    4.8712222608   2.7343935348  -0.5267571260
H    3.6370158734   3.2377814900   0.6298063802
H    4.6958031247   1.8808429989   1.0232445241
H   -3.0454612226  -2.0911485499   3.0749998920
H   -3.3447457384  -4.0291533860  -0.7242638812
H   -3.4219520000  -4.1251097481   1.7489372506
H    3.7853407331  -1.7421956497   0.9551707638
H    3.2250153501  -2.9914467628  -0.1569583144
H    4.3536968714  -3.3894257063   1.1331596114
H   -0.9329314171   1.8009398601   3.8957638605
H   -1.6643290944   2.8519913694   2.6577017044
H    0.0287788594   2.3389994280   2.5057969946
*