! 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    0.7382650317  -1.5421624341   1.7890179256
O    0.3879133457  -1.1044344440   3.1214525770
O    0.6546591410  -2.9328423156   1.4139988248
O    3.1160466195   1.4970263873   0.6336420750
O    0.3753972064  -1.5065400694  -1.1663101190
O   -3.6280625223   1.6482464798   2.4966489456
O   -5.4280204848   1.9575874372  -1.7704399972
N    2.2641714328  -1.0198938572   1.5157172537
N    2.5746821215   1.5483901387  -1.5522964568
N   -0.2917932881  -0.6469325730   0.8262596424
N   -1.4557775160  -0.1883852259  -1.1297419766
N   -2.5197349395   0.7421620670   0.7140392435
N   -3.4305256198   0.8901288805  -1.4581043650
C    3.0563795405  -1.4303591181   0.4153940040
C    3.4448943695  -0.5064946226  -0.5619145939
C    3.0189914664   0.9223768940  -0.4563963651
C    3.5064088402  -2.7419927677   0.3510664842
C    4.3218418374  -0.9142880996  -1.5626448069
C    4.3466276328  -3.1402293290  -0.6762696993
C    4.7687432304  -2.2239053881  -1.6275405243
C    2.2814453820   2.9682363526  -1.4866058534
C    2.1698364603   0.9025385056  -2.7871768943
C   -0.4038364939  -0.8348676179  -0.5237251698
C   -2.5130487531   0.5123818948  -0.5874277629
C   -3.5658833971   1.4039611769   1.1988804854
C   -4.4648099567   1.5531775872  -0.9598619608
C   -4.5985132835   1.8476543477   0.3919106034
C   -2.5813903090   1.1713015689   3.3401828436
C   -5.3332546466   1.6640446294  -3.1628550129
H    2.3956269544  -0.0432694837   1.7767343654
H    3.2258250726  -3.4476854097   1.1194089056
H    4.6652380579  -0.2021812224  -2.3015271880
H    4.6928881987  -4.1642257709  -0.7143216263
H    5.4492078643  -2.5227146714  -2.4128745417
H   -1.0142992125  -0.0759435944   1.2879742095
H    2.9384033428   3.4741990608  -0.7858248579
H    1.2460141118   3.1506584590  -1.1917386847
H    2.4370380869   3.4035929010  -2.4721443999
H    2.8441242340   1.1557429456  -3.6056551588
H    2.1290441827  -0.1755497802  -2.6870227248
H    1.1725778052   1.2488514329  -3.0590380606
H   -5.4492043598   2.3836003945   0.7858936292
H   -1.6182591915   1.6063390630   3.0734866764
H   -2.5166045794   0.0833221243   3.3223683026
H   -2.8454005690   1.4902441492   4.3444167809
H   -4.4590423882   2.1309788315  -3.6148040352
H   -6.2314790253   2.0800548993  -3.6102280782
H   -5.3057426693   0.5909486821  -3.3477240250
H   -1.5102699058  -0.3362548167  -2.1287413603
*