! 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    1.8523993664   0.6969983896   1.3874523072
O    2.1399738282   0.7791346183   2.8039527824
O    1.8920410083   1.9019186908   0.5766965639
O    1.1846603486   0.1043812478  -1.7187093984
O    3.0756644476   0.9917121613  -2.5149272706
O   -2.8345057032   2.3210552867  -0.9633772300
O    0.5810761798  -1.8405717868   2.2803028340
N    0.3112700559   0.1244470915   1.1727441049
N   -1.3941326658  -1.4426497956   1.2586969590
N   -3.4690871806  -1.3813240207   0.3305104505
N   -2.0429240852   0.4797216304   0.1289479859
N   -4.1907655033   0.5718824600  -0.8181889368
N   -5.5285406208  -1.2650248621  -0.6570065512
C    2.9374952331  -0.5092102492   0.6732614547
C    3.1857563217  -0.5341905823  -0.7005026246
C    3.6350762555  -1.3363341471   1.5406426182
C    4.1558044010  -1.4026117415  -1.1830474520
C    4.5794692145  -2.2170582437   1.0367570099
C    4.8408687520  -2.2474199947  -0.3222755623
C    2.4868769197   0.2990276180  -1.7242773197
C   -0.1113781945  -1.0936254095   1.6221865155
C   -2.3367430240  -0.7487373450   0.5401845426
C   -4.3713750826  -0.6831281999  -0.3741309038
C   -3.0220201723   1.0901134369  -0.5323185576
C   -1.6372186224   3.0394701043  -0.6235882790
C    0.4202309974   0.7712786847  -2.7295806333
C   -1.6604327376   3.5815955049   0.7852143825
C   -5.8932688949  -2.5981927363  -0.2416353994
H    3.4610096131  -1.2956027422   2.6054450367
H   -0.3507493731   0.6718553752   0.6004131101
H    4.3697446503  -1.4307419315  -2.2428476208
H    5.1164633163  -2.8666402668   1.7133174594
H    5.5846318807  -2.9239706697  -0.7194099901
H   -0.7572882725   2.4188507405  -0.7930317499
H   -1.6014999099   3.8528142170  -1.3453361660
H   -6.2007932543  -0.7166906830  -1.1674086019
H   -0.6148913452   0.4984344315  -2.5499154822
H    0.5344206815   1.8527739943  -2.6714435928
H    0.7098065681   0.4311663627  -3.7231019321
H   -0.7602430782   4.1756497190   0.9442339894
H   -2.5200723512   4.2317684999   0.9453544100
H   -1.6763473253   2.7957575775   1.5389655788
H   -6.8482152427  -2.8410455221  -0.6967381143
H   -6.0015121173  -2.6749396210   0.8399991092
H   -5.1634407971  -3.3358113134  -0.5696145471
H   -1.6791640065  -2.3619619467   1.5708935836
*