! 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    1.8806185126  -0.9402135556  -1.4874562265
O    2.2858580883  -2.2374337357  -1.9760749617
O    1.9636236729   0.2032461611  -2.3659663720
O    2.1025265210   2.6134970905   1.5802211341
O    0.9397522423   1.7937913137  -0.1525599984
O    0.6498957571  -2.7179324394   0.4555888098
O   -2.8722882775   1.8423328670  -2.0626437433
O   -5.6033139095  -0.1623581315   1.1074236441
N    3.7151160098  -1.3982829419   0.5273812599
N    0.3044483415  -1.0014783781  -0.9868127825
N    4.2507443294  -0.8599307653   1.6140849550
N   -1.3853505235  -1.7473375363   0.4254259237
N   -2.0995042483   0.0666342697  -0.8426531999
N   -3.4899912719  -0.9641110552   0.7632623487
C    2.7740765949  -0.5962543409  -0.0036375072
C    2.7046269122   0.5376937881   0.7954405488
C    3.6576467692   0.3014472682   1.7912415004
C    4.1789314487  -2.7111556007   0.1119312744
C    1.8168765670   1.6949419792   0.6702984736
C   -0.0939716893  -1.8782537262  -0.0101834321
C    1.2872557385   3.7991682545   1.6318159622
C   -2.3632101938  -0.8321722383   0.0889789204
C   -0.0170276069   3.5614039715   2.3571885643
C   -3.0732407424   0.9258690767  -1.1319869602
C   -4.4480744300  -0.0964523920   0.4675881691
C   -4.3010811795   0.8960526428  -0.4934655123
C   -1.6136225894   1.8886849486  -2.7330622577
C   -5.7874945133  -1.1655740037   2.1040408169
H    3.9263974854   0.9284298099   2.6256370346
H   -0.3310609693  -0.2304148387  -1.2348841160
H    3.3563910469  -3.4177586513   0.0802027711
H    4.8972163472  -3.0359323915   0.8560069059
H    4.6698182825  -2.6655483652  -0.8554340344
H    1.1213323895   4.1828049022   0.6242968334
H    1.8983152277   4.5228546375   2.1680864578
H   -0.5443736518   4.5110300385   2.4514183316
H   -0.6689986424   2.8708786204   1.8230749847
H    0.1528211862   3.1753108518   3.3626533920
H   -5.0899197081   1.5959396001  -0.7272459525
H   -1.4039952123   0.9588459783  -3.2617260668
H   -1.6981631279   2.6930087209  -3.4583085609
H   -0.8022524562   2.1169204096  -2.0436328356
H   -5.7076888601  -2.1685224381   1.6861114037
H   -5.0756720803  -1.0575311493   2.9216870733
H   -6.7938570226  -1.0172493436   2.4851800760
H   -1.6469533500  -2.4060426524   1.1474123632
*