! 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    2.0066235005  -0.9293125654  -1.5913220224
O    2.5519439864  -2.1699261694  -2.0902814796
O    2.0789772361   0.2560786174  -2.4147093481
O    1.3007651016   2.1630654031   1.8924366869
O    0.6377558985   1.5822625835  -0.1667743431
O    0.7565508774  -2.8131670447   0.2477884893
O   -2.6537644454   1.8475676901  -2.2104531997
O   -5.0123396864   0.4670579164   1.5394795078
N    3.7511010641  -1.2861907120   0.5171874787
N    0.4025583073  -1.1291661154  -1.2329862272
N    4.1081577526  -0.7944656938   1.6958494026
N   -1.2503878282  -1.7784812753   0.2682197475
N   -1.9542127334   0.0211971296  -1.0224001423
N   -3.1380359829  -0.6747989734   0.8971661912
C    2.7328861729  -0.5882807511  -0.0168439288
C    2.4140449478   0.4230386005   0.8810647950
C    3.3147920023   0.2278684528   1.9333820367
C    4.4415805252  -2.4679544101   0.0282209438
C    1.3595812411   1.4348284118   0.7897048685
C    0.0179039614  -1.9679684917  -0.2144457953
C    0.2699882444   3.1632837379   1.9959790835
C   -2.1493628222  -0.7561618206   0.0270415051
C   -1.0683628618   2.5635992176   2.3576889290
C   -2.8134838437   1.0216484558  -1.1916465024
C   -3.9990874015   0.3155632616   0.7040043436
C   -3.8853664098   1.2260870387  -0.3395786284
C   -1.5562884014   1.6517747562  -3.1008078308
C   -5.1457492076  -0.4304418979   2.6397195498
H    3.4136405026   0.7937157334   2.8452010707
H   -0.2542984685  -0.3772400290  -1.4920435793
H    4.9133721683  -2.2784867302  -0.9303851744
H    3.7564919253  -3.3063746591  -0.0512166327
H    5.2081656246  -2.7030188900   0.7575035850
H    0.2132962570   3.7405498203   1.0731463897
H    0.6180830175   3.8263519446   2.7848956417
H   -1.0036391794   1.9607023348   3.2629266881
H   -1.7766092376   3.3706639239   2.5452272122
H   -1.4765523144   1.9493641529   1.5560287989
H   -4.5864999953   2.0354988411  -0.4791633603
H   -1.6532814311   2.4234002712  -3.8591066491
H   -0.6004968241   1.7771422229  -2.5924501617
H   -1.5957454994   0.6750744839  -3.5826639731
H   -4.2794882406  -0.3920309180   3.2992985960
H   -6.0234758767  -0.0949719515   3.1846037668
H   -5.3011012056  -1.4559683601   2.3067882843
H   -1.4874069213  -2.3798234907   1.0468995019
*