! 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   -1.5284121843   1.5263744601   1.1874929805
O   -0.9996051506   1.0420272432   2.4439308436
O   -2.0882419052   2.8564307099   1.1124037513
O   -1.4760070273   1.9704573727  -1.7053841662
O    3.7552867301  -0.0027626325   1.1517891972
O    4.8023093961  -0.0188888706  -3.3695904912
N   -3.9476286276   0.6858188447   0.1370535225
N   -0.2691099560   1.3876603846   0.1245453414
N   -4.6567432856  -0.4021040284  -0.1001591728
N   -1.7563601105  -3.0679477411   1.6292933724
N   -0.2661341639  -1.5661734813   1.0297713082
N   -0.5294390701  -3.4687754089   1.8218639625
N    0.6655233179   1.3251769050  -2.0012586622
N    0.3706914946  -2.5967394178   1.4793520570
N    2.2008417203   0.6589622955  -0.3894417189
N    2.7280169403   0.6615723258  -2.6896748085
C   -2.7251851699   0.3735834837   0.6224103569
C   -2.6529077231  -1.0080318152   0.7017805495
C   -3.8994916245  -1.4293802567   0.2311737794
C   -1.5683788262  -1.8628172156   1.1284162755
C   -4.5469508997   1.9806375856  -0.1332637268
C   -0.4291220327   1.5904619349  -1.2204690889
C    1.9208037031   0.8595142071  -1.6642305957
C   -0.1815458267  -4.7484831911   2.4032627224
C    3.4200354726   0.2099453692  -0.1093220906
C    3.9390643652   0.2098585431  -2.3942673055
C    4.3592468602  -0.0422373188  -1.0938484908
C    2.8023086832   0.2731917278   2.1775258085
C    4.4052501808   0.2204430522  -4.7180960409
H   -4.2585066821  -2.4389965022   0.1137748647
H    0.5968999204   0.9301307748   0.4438649011
H   -3.9136435296   2.5712316418  -0.7855664019
H   -4.7391041965   2.5222823881   0.7884483005
H   -5.4898578739   1.7902263875  -0.6331922774
H    0.2292544162  -4.6019945428   3.3983649787
H    0.5496108492  -5.2451436014   1.7733585511
H   -1.0790418809  -5.3519380742   2.4648658384
H    5.3493066498  -0.4092199660  -0.8670062433
H    1.9204358900  -0.3594811108   2.0857768099
H    2.5063949940   1.3222917286   2.1814874694
H    3.3043395263   0.0446171023   3.1132632990
H    4.1528499450   1.2669997099  -4.8847265223
H    3.5612779378  -0.4049800457  -5.0068215899
H    5.2665505444  -0.0401984970  -5.3266080610
H    0.5122213547   1.4686931483  -2.9907416369
*