! 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   -4.0851549142   0.6164743416  -1.3976298797
S   -0.9087136719  -0.8154135139  -0.9777981654
O   -3.9081004818  -0.6560988246  -2.0878007441
O   -5.4504133683   1.0044037994  -1.0482871463
O   -0.9727578427  -2.2561795500  -0.8390698394
O   -1.1660825919  -0.1953606002  -2.2574320411
O    0.1932840355   1.8275177578  -0.5465305338
O    3.6921859985  -3.1681406288   0.8975445968
O    6.3617659689   0.4762554530   1.9664830848
N   -1.3719122188  -0.2419117780   1.4964993718
N    0.6127200588  -0.3993964765  -0.4804750606
N    2.2008842124   1.1409615095   0.2266378664
N    2.9240830782  -1.0421170206   0.5583956874
N    4.2764887103   0.8157850383   1.0941811346
C   -3.1676546537   0.5334995998   0.1391802306
C   -3.3537639957   1.9808081968  -2.2963967126
C   -1.9358179220  -0.0846340662   0.3222477737
C   -3.7886332906   1.0558604041   1.2670291872
C   -3.8123444068   1.9705812740  -3.7413072808
C   -3.1799699514   0.9222700472   2.5007904397
C   -1.9764799292   0.2446235818   2.5714829531
C    0.9524526402   0.9145144444  -0.2894629319
C    3.1724751226   0.2532608166   0.6418296614
C    3.8882965616  -1.8627887472   0.9645998069
C    5.2273598676  -0.0152553812   1.4985752259
C    5.0950784689  -1.3982227878   1.4568441226
C    2.4517092345  -3.6557421875   0.3894258289
C    6.5354214003   1.8909841883   2.0198511906
H   -2.2720485589   1.9096686529  -2.2143953541
H   -3.6789101566   2.8769400217  -1.7669904166
H   -4.7413305888   1.5595195666   1.1881342641
H   -3.4535727850   1.0917075030  -4.2727570932
H   -3.4007804490   2.8489948179  -4.2352506476
H   -4.8963513019   2.0202594838  -3.8309239751
H   -3.6385850397   1.3244602725   3.3916723546
H    1.2555383550  -1.1191036016  -0.1197150671
H   -1.4784030227   0.0885634958   3.5186595120
H    2.4316655586   2.1190790781   0.3423489104
H    5.8795578634  -2.0642137448   1.7844738231
H    2.2898587925  -3.3465541304  -0.6434188297
H    1.6117029122  -3.3427648587   1.0101374391
H    2.5262787721  -4.7387849259   0.4231766125
H    5.7923300507   2.3650940364   2.6598184924
H    6.4964730207   2.3390664618   1.0276156387
H    7.5233259935   2.0476073048   2.4434764253
*