! 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    1.4887950263  -1.9584431069  -0.5757815035
O    1.0059044389  -1.6054412663  -1.9005524293
O    1.8028048352  -3.3416207309  -0.2758001983
O    1.8959936337   0.9809493388  -3.7012825343
O    3.6141409670  -0.2255442295  -2.9495999507
O    1.1962160537  -2.0778777710   2.4011435115
O   -3.1513071648   0.8302654105  -1.0545852976
O   -4.9509324218   0.7025902111   3.2234981034
N    0.2795305139  -1.4123328723   0.4281301678
N   -0.8251428286  -1.0750840918   2.4361196325
N   -1.9815113244  -0.1271431503   0.6586044431
N   -2.8810245012  -0.1878028805   2.8381544286
C    2.9066908182  -0.9441732500  -0.1556751597
C    2.5777633569   0.5131955207  -0.2363662858
C    2.4323819004   1.2069148704  -1.4452484009
C    2.3438063009   1.1878888014   0.9563245143
C    2.0696721150   2.5508197472  -1.4284176504
C    2.0075085801   2.5319463843   0.9672666536
C    1.8713550659   3.2156190747  -0.2293589975
C    2.7165467188   0.5609321597  -2.7563212954
C    0.2837401691  -1.5610905532   1.7869305565
C   -1.9445730106  -0.4372026681   1.9429651208
C   -3.0715244502   0.4951220309   0.2220309680
C   -3.9651646658   0.4279458023   2.3867021751
C   -4.1284218789   0.8054065152   1.0587300096
C    2.0978990048   0.4707291943  -5.0204747542
C   -2.0575529342   0.5261814051  -1.9180427471
C   -4.8242028024   0.3274830172   4.5934263513
H    3.6939843932  -1.2625609038  -0.8382288908
H    3.2041596936  -1.2316772369   0.8522758037
H    2.4410025147   0.6564955143   1.8946211222
H   -0.5060782758  -0.8899331639   0.0130992208
H    1.9633477801   3.0964123726  -2.3556518426
H    1.8488697239   3.0385002969   1.9089908949
H    1.6101027189   4.2643183821  -0.2344285703
H   -0.8231599297  -1.2301223563   3.4355510071
H   -5.0164901646   1.3087091889   0.7060098415
H    1.3513078051   0.9537680265  -5.6430740421
H    3.0914539005   0.7134837248  -5.3952375481
H    1.9492046937  -0.6080726687  -5.0532079730
H   -1.8887799454  -0.5479298162  -1.9909734767
H   -2.3425593676   0.9020362779  -2.8964229841
H   -1.1420176363   1.0270745218  -1.6011540873
H   -4.7157128942  -0.7501753996   4.7075868968
H   -3.9842354219   0.8288070749   5.0721048333
H   -5.7474709153   0.6451695136   5.0693064322
*