! 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    1.8603446870  -1.9372422846   0.7786388683
O    1.7677564491  -1.6580581777   2.1930488242
O    2.4695517566  -3.1700568318   0.3388971560
O    0.9378527126   2.6081324180   0.0449946791
O    0.4014080563   0.8717702312   1.3460587097
O    0.9017961541  -2.0800803895  -1.9794247959
O   -2.9506598039  -0.1562235581   2.5868790165
O   -4.5502511475   1.8309040907  -1.2880084428
N    3.7954321839  -0.7037489935  -0.7588109575
N    0.3116740248  -1.8335288044   0.1998069656
N    4.1645168615   0.4644658788  -1.2657854068
N   -1.1039565784  -1.1524947696  -1.5171102618
N   -2.0502934613  -0.7104741228   0.5570875630
N   -2.8327706550   0.3258926930  -1.4137844886
C    2.6668592443  -0.5905311318  -0.0362516773
C    2.2829069629   0.7439645800  -0.0844688508
C    3.2646339943   1.3434029672  -0.8798880375
C    4.5971906485  -1.8744187595  -1.0722978065
C    1.1165136806   1.3890237718   0.5212535051
C    0.0872210090  -1.7231827822  -1.1542189982
C   -0.2072724496   3.3450200424   0.5131318206
C   -2.0351998391  -0.4826099200  -0.7427629109
C   -0.1823957682   4.6987660232  -0.1459586076
C   -2.9147260036  -0.0005982683   1.2756203910
C   -3.7140648955   1.0016391473  -0.6879875542
C   -3.7984526779   0.8929750907   0.6947244343
C   -2.0408603096  -1.0628821884   3.2078823856
C   -4.4697931711   1.9975363120  -2.7017946344
H    3.3525544849   2.3777408614  -1.1698235688
H   -0.4139524837  -1.4525620878   0.8254499157
H    5.4472755150  -1.5242763442  -1.6463236774
H    4.0295215816  -2.5795886928  -1.6715971023
H    4.9572774103  -2.3556916777  -0.1687169365
H   -0.1683184869   3.4364539632   1.5994981827
H   -1.1170792647   2.7973752250   0.2536084041
H   -0.2223817661   4.6205918718  -1.2322835543
H   -1.0535919500   5.2659378405   0.1800367598
H    0.7066027663   5.2645733226   0.1325884055
H   -4.5089840104   1.4619917774   1.2758492986
H   -1.0054962504  -0.7532079687   3.0666683675
H   -2.2730037037  -1.0292011580   4.2684628082
H   -2.1757449529  -2.0823288952   2.8476361855
H   -5.2408447161   2.7198378592  -2.9544385626
H   -3.4997025162   2.3888339998  -3.0066593018
H   -4.6659094369   1.0654575254  -3.2303246217
H   -1.2123036295  -1.0307923120  -2.5158055815
*