! 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   -2.2992646535  -1.5471590674  -0.0812224376
O   -1.4461750451   1.0991357454   0.8933927587
O   -2.0098706705  -1.9054956516   1.2957273536
O   -2.9641503408  -2.5143389915  -0.9325267502
O    0.7715146478   1.2150533372   2.7011487711
O   -1.5255934091  -0.3288800890  -2.6798441626
O    2.9420755707  -1.5878678671   1.5444553108
O    5.0502986999   0.7094868359  -1.6963565244
N   -0.7999417277  -1.2040684816  -0.7154157063
N    0.6661186985  -0.1361713843  -2.1684144330
N    2.8890691011   0.3000549232  -1.9379745574
N    1.7537558152  -0.9033881406  -0.2672049833
N    4.0467972868  -0.4624125360  -0.0226543042
C   -3.2082705290  -0.0427593050  -0.1466455614
C   -2.6941219985   1.1347180064   0.4167825168
C   -4.4798033584  -0.0797489377  -0.7033991790
C   -3.5026320871   2.2695124895   0.4177073165
C   -0.8675720329   2.3195320080   1.3510645685
C   -5.2711028579   1.0545162465  -0.6938853266
C   -4.7758723177   2.2193381453  -0.1276413407
C    0.5926467934   2.1168875709   1.6381820907
C   -0.6254585663  -0.5513871092  -1.8995442327
C    1.8081170179  -0.2533629326  -1.4256641004
C    2.0705887232   1.2815242815   3.2423327650
C    2.8978825314  -0.9709959689   0.3910930329
C    3.9765822925   0.1585016948  -1.1865383676
C    1.7343669139  -2.1345409650   2.0841374448
C    6.2814127316   0.6380716367  -0.9745391526
H   -4.8562399736  -0.9914663359  -1.1444670872
H   -3.1536511787   3.1989065826   0.8439048736
H    0.0100976278  -1.2740562424  -0.0859721935
H   -1.3879178467   2.6697573200   2.2471338780
H   -0.9526137719   3.0910537169   0.5812023520
H   -6.2617000464   1.0260699437  -1.1243562441
H   -5.3847682241   3.1130537602  -0.1098539169
H    1.1203533911   1.7804159348   0.7348257784
H    0.9966000157   3.1072530551   1.8855187135
H    0.7691879218   0.3516401029  -3.0493303367
H    2.8495142731   1.1328049281   2.4870535576
H    2.2576898327   2.2492403274   3.7216024757
H    2.1658882780   0.5003511665   3.9952478748
H    0.9775325037  -1.3636294741   2.2220788092
H    2.0078433149  -2.5435471120   3.0519889531
H    1.3473847793  -2.9346124087   1.4538068012
H    6.2035840339   1.1301573008  -0.0063844099
H    7.0076990499   1.1629299247  -1.5878139335
H    6.6030507321  -0.3928697648  -0.8365695187
*