! 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   -2.5732836778   0.8093563198  -1.1585332219
O    4.4639940806  -0.4390296442  -0.4695435438
O   -3.0338420948   0.4767795283  -2.4886312811
O   -3.1256959438   1.9622430004  -0.4722834866
O    1.1217059739   2.6545495093  -0.3258196891
O   -0.3333761227  -0.9749461652  -1.8485873066
O   -2.7113558661   0.9959292392   2.9908204146
O   -0.9349563891   1.0984250505   1.6385899232
N    3.0410726424   1.3473506061  -0.2597488433
N    1.2624678957   0.4362408026  -1.0620695013
N   -0.9334737266   1.1235349568  -1.2244492202
N    2.2392386862  -0.5312764427  -1.1330930293
C   -2.7728864398  -0.6232797157  -0.1272047449
C    3.2709026696   0.0554935234  -0.6417856293
C   -2.6034513557  -0.5547017758   1.2589999845
C    1.7324487072   1.6195137765  -0.5183647626
C   -0.0360600708   0.1108733689  -1.4190598862
C    4.6588708738  -1.8309895078  -0.7945167611
C   -3.2441445704  -1.7764983961  -0.7330984309
C    6.0663895385  -2.2063851971  -0.3972489220
C    4.0028973144   2.2653152559   0.3110724971
C   -2.9189746690  -1.6714536321   2.0208826402
C   -3.5368800368  -2.8882005143   0.0430353169
C   -3.3759321048  -2.8344707490   1.4162685923
C   -1.9923556077   0.6142697007   1.9566423704
C    6.3377269478  -3.6701222413  -0.7098107889
C   -2.1691084409   2.0341126681   3.8161865510
H   -0.6233209668   1.9803526402  -0.7604825279
H    4.4969981080  -1.9730567545  -1.8653267673
H    3.9240369823  -2.4295298042  -0.2514034647
H   -3.3922193569  -1.8187903326  -1.8020735582
H    6.7802840540  -1.5750945776  -0.9305170870
H    6.2052343691  -2.0243817979   0.6707448801
H    4.3850790741   1.8808767084   1.2531057558
H    4.8257386540   2.4314745645  -0.3790288857
H    3.5075949542   3.2130416106   0.4968133798
H   -2.7903880943  -1.6457167171   3.0944174389
H   -3.8961602929  -3.7895005111  -0.4331341322
H   -3.6062088191  -3.6963092302   2.0270841153
H    7.3515594774  -3.9431506957  -0.4198230261
H    5.6538186729  -4.3282774203  -0.1721336456
H    6.2321452677  -3.8791008725  -1.7753161371
H   -2.0658865352   2.9639433857   3.2595598499
H   -1.2046627625   1.7444133092   4.2294747021
H   -2.8815811179   2.1730976958   4.6225419400
*