! 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    2.2320526389  -1.5465720966  -0.6514289694
O    2.6418538785  -0.3917619714  -1.4346976637
O    2.8981062333  -2.8164876527  -0.8559963078
O    3.7289091346   1.3477224540   0.7797966927
O    2.5325591697   2.7812819174  -0.4365163507
O    0.1981776690  -3.5928336743   0.1869913845
O   -5.0962349442   0.5225008081   0.5104978872
O   -1.4353541704   2.1050341393  -1.8553375575
N    0.6022989036  -1.6840960595  -0.9911778596
N   -1.5408511512  -2.2286349880  -0.2748234666
N   -3.3278675593  -0.8684883629   0.0992329235
N   -1.4758514365  -0.0630595517  -1.1217022596
C    2.2857362989  -1.1333063234   1.1023588096
C    1.2916860149  -0.0594821630   1.4278231119
C    1.3971252430   1.2772093551   1.0118453461
C    0.1354088395  -0.4580820998   2.0927652455
C    0.3320463275   2.1486527050   1.2265837297
C   -0.9057205394   0.4252533574   2.3335295784
C   -0.8142727711   1.7313646273   1.8829306808
C    2.5951642104   1.8690506589   0.3534556561
C   -0.2102535622  -2.5700172035  -0.3221593323
C   -2.1311028063  -0.9882272088  -0.4425412796
C   -3.9001626089   0.3222261305  -0.0164919321
C   -2.0551210619   1.1305485740  -1.2136984361
C   -3.2987145339   1.3922833094  -0.6662725833
C    4.9376851086   1.8116221929   0.1746308034
C   -5.7361830771  -0.5453791503   1.2063967061
C   -0.1927820992   1.8346213964  -2.4991250199
H    3.3259895637  -0.8815912484   1.3045578967
H    2.0598116424  -2.0526266029   1.6421121767
H    0.0472615318  -1.4824444726   2.4327997096
H    0.1393384355  -0.8197398584  -1.3146207957
H    0.4066222748   3.1742431838   0.8924178695
H   -1.7846131622   0.0869909283   2.8647196475
H   -1.6245219668   2.4274696493   2.0485114573
H   -2.1111300087  -2.8989226469   0.2243503303
H   -3.7699745441   2.3608304912  -0.7440526766
H    4.9218035976   1.6698204171  -0.9051600613
H    5.1147300163   2.8617857887   0.4021367454
H    5.7334423802   1.2114832294   0.6043091407
H   -5.9231908625  -1.3970857460   0.5538388309
H   -5.1537674593  -0.8708107299   2.0676680927
H   -6.6849133677  -0.1424516935   1.5490441517
H    0.1204131364   2.7759316812  -2.9401457711
H    0.5692516870   1.5091791861  -1.7943403605
H   -0.3060604717   1.0908007063  -3.2871769744
*