! 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   -1.2780044522   1.1907552903  -1.6535003674
O   -1.9257040607   1.0434898100  -2.9404633900
O   -0.9415062235   2.5207421221  -1.1809222161
O    0.3864020663  -0.5103380480   1.2518780451
O   -0.7146934914  -1.6429031438  -2.1495519100
O   -6.6348286804  -1.9929609645   1.4638546769
O    5.3676687351  -2.2232348425   0.6993896817
O    3.7148922572   2.1139459138  -0.0728833780
N    0.1684060208   0.3857250200  -1.6499814692
N   -0.0999264511   1.6053679803   1.9076575305
N   -5.6491198746  -0.9936623454  -0.3487539584
N    1.4584666677  -1.5388230707  -1.5408301976
N    3.4102360574  -1.8903132411  -0.4289388279
N    2.6599892584   0.3137998880  -0.8215998591
C   -2.2623130558   0.3647561583  -0.4284059278
C   -1.8106110300   0.2102988805   0.8809318397
C   -3.5276840514  -0.0369677328  -0.8118941881
C   -4.3952520999  -0.6082758974   0.1171628755
C   -2.6881384026  -0.3614848726   1.7908062787
C   -0.3961964584   0.4310386984   1.3459111763
C   -3.9658088356  -0.7590886885   1.4338271399
C   -1.0164316532   2.7207630720   2.0096656409
C    1.2258307129   1.8644110073   2.4322928834
C    0.2363323778  -0.9745876397  -1.7995136649
C    2.5522223328  -0.9956637649  -0.8960496592
C   -6.6430912206  -1.6376341478   0.3009883921
C    4.4570224658  -1.4010111691   0.2102153597
C    3.7024797179   0.7926335269  -0.1412101807
C    4.6594220275  -0.0347970705   0.4135441300
C    5.1978673772  -3.6287172814   0.5235279396
C    4.7312490713   2.7466069976   0.6953101894
H   -3.8524785851   0.0845487926  -1.8366558940
H   -2.3710789237  -0.5020247566   2.8159398121
H   -4.6043392614  -1.1903222164   2.1862894293
H   -5.8385604505  -0.7942217810  -1.3206512646
H   -0.5969313490   3.5982861012   1.5209497131
H   -1.1918650611   2.9661246176   3.0565767694
H   -1.9737649942   2.5031375372   1.5516827151
H    1.1482998914   2.2369151026   3.4536741171
H    1.8257723699   0.9608029938   2.4389544455
H    1.7288582429   2.6233672201   1.8328096557
H    1.4670106035  -2.5470451401  -1.6157050073
H   -7.4955500501  -1.8161965629  -0.3652968497
H    5.5190643862   0.3234681252   0.9588368441
H    6.0648024284  -4.0880171794   0.9897598511
H    5.1711185629  -3.9021279090  -0.5305728270
H    4.2939835004  -3.9886607961   1.0136933275
H    4.7023794085   2.4243792169   1.7375878764
H    4.5265836913   3.8120960246   0.6485878556
H    5.7230254104   2.5564275677   0.2822209848
H    1.0123590383   0.8712189727  -1.3061427545
*