! 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   -2.5323035181   0.7739680396  -0.9338186871
O    4.6051898877  -0.4254648111  -0.8998263846
O   -2.8744720159   0.5383389467  -2.3189979798
O   -3.1039006145   1.9094320074  -0.2358433539
O    1.2138938856   2.4323376693   0.1535034591
O   -0.3016727407  -0.9622816596  -1.7904989841
O   -1.5421523474   1.0107715675   2.0621601914
O   -3.5503193717   0.9210371883   3.0419372556
N    3.1679768025   1.2310130620  -0.2260343350
N    1.3285044970   0.3627609016  -0.9306251955
N   -0.8812812576   1.0132371550  -0.8266482560
N    2.3155279235  -0.5337626604  -1.2718548677
C   -2.8682685720  -0.7035116986  -0.0137337207
C    3.3858586194   0.0245135351  -0.8313767050
C   -2.9979473534  -0.6771073858   1.3771253346
C    1.8294718733   1.4721729727  -0.2751292657
C    0.0094492237   0.0591634559  -1.2321353825
C    4.8036206722  -1.7086456704  -1.5317849182
C   -3.1238931695  -1.8601494714  -0.7345300030
C    6.2658714049  -2.0625480827  -1.4231027307
C    4.1663384087   2.0970275105   0.3637573578
C   -3.3939682534  -1.8375075256   2.0273650326
C   -3.4889204129  -3.0170689234  -0.0637054577
C   -3.6243473628  -3.0048178214   1.3137820423
C   -2.7499384863   0.5184663925   2.2362343509
C    6.7537604916  -2.2366608744   0.0069091428
C   -1.1895779567   2.1781755175   2.8139686262
H   -0.5566319360   1.8276094257  -0.3019870666
H    4.4897207582  -1.6403268027  -2.5749621889
H    4.1804206491  -2.4523627694  -1.0297562582
H   -3.0521547547  -1.8696301595  -1.8116223957
H    6.3940230507  -2.9967305938  -1.9743308139
H    6.8658236459  -1.3145529162  -1.9467424296
H    4.9060445916   2.3837235785  -0.3790147296
H    3.6739280252   2.9931014671   0.7280529477
H    4.6560721667   1.6030964902   1.1991173606
H   -3.5095129315  -1.8354554708   3.1026334190
H   -3.6782836483  -3.9203884089  -0.6259035019
H   -3.9183580787  -3.9023739995   1.8396306226
H    6.6915053612  -1.3098962744   0.5774350999
H    6.1700967706  -2.9929893073   0.5345121198
H    7.7954304219  -2.5567172873   0.0210495812
H   -1.2160037870   1.9793589383   3.8843752896
H   -1.8507013174   3.0112763727   2.5787246467
H   -0.1753021197   2.4262887767   2.5189719523
*