! 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   -1.5947916108  -1.3258444799  -0.2697984702
O   -0.6586635997  -0.6362572658   0.8861528783
O   -1.4995994926  -2.7341573755   0.0225486627
O   -1.1708300147  -0.8101036947  -1.5498211782
N    1.8833587975   2.3956953650   0.0438584002
N   -0.3009370789   1.5575224004   0.3862232003
N   -3.1164187345  -0.8316625879   0.0382036549
N    0.0603384844   3.7823165901  -0.0686162559
C    2.1079235314  -1.3173021763   0.7079737307
C    2.2382365546  -2.0893204474  -0.6100906276
C    1.5743426864   0.0724436000   0.5225884427
C    2.5018839260  -3.5774111537  -0.4132112405
C    2.3840117153   1.1875502538   0.2494880232
C    0.2264391118   0.3743542521   0.5655503664
C    3.7843001983  -3.8876719324   0.3443180740
C    0.5549638546   2.5414423751   0.1133493187
C    3.8690606986   1.0457271415   0.1743990629
C   -1.3415448687   4.0353928766  -0.3305473251
C   -3.6633740012  -1.2308567196   1.3357166667
C   -3.4541623351   0.5430203993  -0.3326772491
C   -1.7912260946   3.6142994794  -1.7196868898
H    1.4561339254  -1.8746122265   1.3842858344
H    3.0779090294  -1.2702441576   1.2063827634
H    3.0363966763  -1.6480984756  -1.2153361948
H    1.3224406029  -1.9699957478  -1.1929538394
H    1.6495056099  -4.0215341710   0.1101993982
H    2.5380448213  -4.0575847307  -1.3942990499
H    4.6504567623  -3.4296571208  -0.1378931336
H    3.7518056787  -3.5266539948   1.3732141644
H    3.9638957467  -4.9625661869   0.3877291241
H    4.2785956735   0.7132725146   1.1299802099
H    4.3348911709   1.9928839528  -0.0851982365
H    4.1604405695   0.3041410822  -0.5705362647
H    0.7181555994   4.4562708115  -0.4263067634
H   -1.9399724703   3.5333861065   0.4283845649
H   -1.5039401026   5.1036661920  -0.1945460762
H   -4.7430642375  -1.1133664450   1.2869577309
H   -3.2845847182  -0.6131062000   2.1522723140
H   -3.4563288270  -2.2753739456   1.5469676808
H   -3.0081047848   1.2784280837   0.3374572022
H   -3.1567086862   0.7535137915  -1.3546325276
H   -4.5367600149   0.6291597683  -0.2792675361
H   -1.6085023758   2.5537884388  -1.8929364680
H   -1.2664474878   4.1788415597  -2.4913922201
H   -2.8599511143   3.7942327348  -1.8424139960
*