! 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   -1.9983948780   0.8175875279  -1.2893861763
O   -2.6256634118   2.0377019078  -1.7420266806
O   -1.8895213393  -0.3025250715  -2.1968184240
O   -1.0228128646   2.7232429298   0.6981759558
O    5.5818524538   1.1897585943   1.0789961878
O    3.1119424833  -1.0258221619  -2.1673081361
N   -3.8183996768   0.9156633504   0.7913479629
N   -0.4449333420   1.1286060631  -0.8085149433
N   -4.2807998870   0.2112758976   1.8075754832
N   -1.7872983625  -3.1917945524   1.1297533169
N   -0.4870201757  -1.8598789496  -0.0396944447
N   -0.6948066742  -3.7795977416   0.7269404969
N    1.1447206055   2.1137429846   0.5720356524
N    0.0926365509  -3.0126099790   0.0343896571
N    3.3594347325   1.6643358629   0.8259442841
N    2.1096802441   0.5250752756  -0.8199708483
C   -2.8041556847   0.2703666432   0.1723750584
C   -2.6071921174  -0.9273436338   0.8425394475
C   -3.5685710946  -0.8964923792   1.8573193737
C   -1.6399156819  -1.9792234480   0.6312867982
C   -4.4274485251   2.2012931316   0.5017505555
C   -0.1666091168   2.0340966762   0.1806795695
C    2.2495166308   1.3939123319   0.1643632009
C   -0.3484495753  -5.1419917552   1.0710284310
C    4.4336117179   0.9800574671   0.4571704366
C    3.1964311426  -0.1488108976  -1.1816635055
C    4.4207244810   0.0373460987  -0.5639812687
C    5.6327345535   2.1386014138   2.1416039326
C    1.8621895690  -1.1956476847  -2.8354363732
H   -3.7526047172  -1.6347998244   2.6209100637
H    0.3051815473   0.4863167726  -1.1025704163
H   -3.6768386769   2.9815929024   0.4496450932
H   -5.1057605991   2.4169465308   1.3194230430
H   -4.9922044427   2.1656372658  -0.4254437186
H   -1.2588198679  -5.6821992395   1.3037502322
H    0.3129639309  -5.1495769529   1.9337534173
H    0.1463393926  -5.6072232660   0.2249575787
H    5.3044004686  -0.5103746209  -0.8562145884
H    4.9612784686   1.8694798511   2.9562084037
H    5.3956716913   3.1442294948   1.7958782102
H    6.6570936679   2.1180511874   2.5026936230
H    2.0422292313  -1.9358140861  -3.6098462531
H    1.5268053929  -0.2696317372  -3.3026833317
H    1.0927562788  -1.5686036104  -2.1605100157
H    1.3146872383   2.7742334684   1.3191029978
*