! 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   -1.8603910427  -1.1625332227   1.1782834033
O   -0.2194034193  -1.0358516240   1.1872729155
O   -2.4462230755  -0.1183517859   1.9792504856
O   -1.9930119998  -2.5383769273   1.5919176208
N    1.8752695853   2.1842542642  -0.0457665201
N   -0.1611595048   1.1866837043   0.6214633526
N   -2.3438124824  -1.0263170603  -0.3609004768
N   -0.0319161981   3.4299643120   0.1106466198
C    2.4938994836  -1.4855457473   0.6680485179
C    2.1773226822  -2.4785112723  -0.4551024317
C    1.8332040659  -0.1444411645   0.5138516059
C    2.6036936729  -2.0175761781  -1.8416834056
C    2.4934364935   1.0186928195   0.0975656361
C    0.4803662965   0.0568112231   0.7537375785
C    2.2430069038  -3.0257456058  -2.9216521231
C    0.5668883532   2.2321135530   0.2221818635
C    3.9583330235   1.0049296047  -0.2017881055
C   -1.4522575914   3.6769819036   0.2139372603
C   -1.7439368322  -1.9408785656  -1.3288420117
C   -2.7291246007   0.2644094268  -0.9214916945
C   -2.1289026357   3.8601989565  -1.1334878777
H    2.2052032582  -1.9315585917   1.6225186589
H    3.5754522381  -1.3521349905   0.7261070583
H    1.1065378151  -2.7011324075  -0.4616132542
H    2.6755185580  -3.4240023049  -0.2212945105
H    2.1353425637  -1.0564086405  -2.0746196772
H    3.6838663313  -1.8426520636  -1.8522685465
H    2.7188499302  -3.9912153213  -2.7399452592
H    1.1644085190  -3.1945040880  -2.9606513321
H    2.5572763343  -2.6850953849  -3.9089059921
H    4.2918130452   1.9884053858  -0.5229399711
H    4.1973652245   0.2882224930  -0.9879797428
H    4.5389644281   0.7177940426   0.6762651973
H    0.5413509492   4.1708108508  -0.2597919548
H   -1.9051812769   2.8540343880   0.7619188650
H   -1.6013231498   4.5730162014   0.8186765257
H   -2.4422286900  -2.0551200411  -2.1551031982
H   -1.5792730873  -2.9253366144  -0.9017121376
H   -0.8044022339  -1.5503691199  -1.7268455746
H   -3.5243341451   0.0824044416  -1.6426217341
H   -3.1156665586   0.9284496682  -0.1569621326
H   -1.8954517199   0.7444558629  -1.4311515935
H   -1.7203082045   4.7190843915  -1.6676775534
H   -3.1973083969   4.0321027287  -0.9978273957
H   -2.0066119509   2.9828943515  -1.7689699722
*