! 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    1.8362168097  -2.0686495171   0.4446212291
O    1.6764482294  -2.1057771033   1.8798509190
O    2.4557588365  -3.1849827380  -0.2293039065
O    0.8685301383   2.5074232979   0.4745236909
O    0.3724159819   0.6059238194   1.5423212847
O    1.0031156606  -1.5734377177  -2.3167124804
O   -3.0653409626  -0.7342631615   2.3839721964
O   -4.5039099771   2.1031876893  -0.9921513796
N    3.8698255375  -0.5638474998  -0.6639992385
N    0.3184495882  -1.8076143939  -0.1643415610
N    4.2595773315   0.6796111477  -0.9072152469
N   -1.0209018525  -0.7503665720  -1.7460777001
N   -2.0617520828  -0.7946026523   0.3285898757
N   -2.7702479969   0.6641169353  -1.3862317519
C    2.6903721345  -0.5910211696  -0.0182713959
C    2.2934476265   0.7275692378   0.1631656686
C    3.3209898477   1.4684529994  -0.4292488087
C    4.7089863816  -1.6539508800  -1.1312287086
C    1.0846782605   1.2471979555   0.8069544962
C    0.1535987867  -1.3994527490  -1.4686268236
C   -0.3029094105   3.1513953672   1.0094386527
C   -1.9928265303  -0.2758409560  -0.8831982978
C   -0.3629315439   4.5425191038   0.4356624779
C   -2.9713400436  -0.2769440677   1.1485618429
C   -3.6908114045   1.1526688935  -0.5651168449
C   -3.8402614733   0.7234820182   0.7480231234
C   -2.1536977610  -1.7384518927   2.8264311078
C   -4.3486043150   2.6098877682  -2.3155148093
H    3.4160281453   2.5393351969  -0.5056754222
H   -0.4391504235  -1.5800355655   0.4975373770
H    4.9823886992  -2.3144205432  -0.3146217586
H    5.6084791680  -1.2038589797  -1.5351649584
H    4.2102125100  -2.2155807799  -1.9152588761
H   -0.2433753728   3.1750125285   2.0985493031
H   -1.1910457594   2.5769060788   0.7351726014
H   -0.4220042838   4.5274339058  -0.6527152876
H   -1.2559150738   5.0411554993   0.8110164558
H    0.5008301097   5.1378836278   0.7311040176
H   -4.5837687461   1.1419575917   1.4102082881
H   -1.1264545301  -1.3739607857   2.8261018216
H   -2.4426856530  -1.9668865836   3.8482022064
H   -2.2253982380  -2.6451233410   2.2262816674
H   -3.3658770253   3.0570832992  -2.4632617178
H   -4.5097822612   1.8373236585  -3.0662518129
H   -5.1091107976   3.3777556328  -2.4248876992
H   -1.0854692561  -0.4055081217  -2.6951017541
*