! 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    1.6130020965   0.0605864559  -1.7452013483
S    3.4504993160  -1.5925541406   1.6880710774
O    1.8868015443  -1.0090091241  -2.6784233400
O    2.0426280178   1.4074026034  -2.0613180453
O   -5.0663147255  -1.1542320379   0.7155778819
O    2.3027263312   2.6819410371   1.8320558463
O   -0.3600211990  -1.9377378469  -0.8274162630
O   -2.2032940809   1.8155117770  -1.2231642066
O    0.6400589445   2.1654567650   0.4316624810
N   -0.0474495664   0.1883956027  -1.5694703691
N   -2.0713156618  -0.4547981826  -0.6674314719
N   -3.9027494981   0.5880823315  -0.2211007961
N   -2.8992594636  -1.3889881312  -0.0863387567
C    2.2294377894  -0.3779296919  -0.1623635390
C    2.8206232448  -1.5883926600   0.0925184365
C    2.3012140745   0.5457326538   0.9357407476
C    2.9518381909   0.0043103847   1.9995759757
C   -0.7788430655  -0.8231392494  -1.0132425490
C    3.0127804416  -2.8107704806  -0.7373734175
C   -2.6691222026   0.7899291442  -0.7625551428
C   -3.9687521794  -0.7218860311   0.1594327972
C    1.6543058662   1.8725912734   1.0156711492
C   -4.9372546478   1.5894007118  -0.0712116089
C   -5.0907207833  -2.5308036651   1.1125525879
C    1.7221164626   3.9672759555   2.0764663707
H   -0.4245800055   1.1374321877  -1.5665484659
H    3.1303069479   0.4529616399   2.9646272680
H    2.0703197594  -3.1579156287  -1.1527794450
H    3.7029330441  -2.6261148310  -1.5588455392
H    3.4280577101  -3.6177017344  -0.1363232564
H   -5.1728916988   1.7405413839   0.9790384537
H   -5.8335598598   1.2953084477  -0.6110190146
H   -4.5737540135   2.5248114374  -0.4845571210
H   -4.3176591596  -2.7353528117   1.8520774577
H   -4.9619488412  -3.1854371073   0.2516782058
H   -6.0688556305  -2.6945939985   1.5523627560
H    2.4024599589   4.4746726848   2.7531997971
H    0.7442870516   3.8751231874   2.5478257423
H    1.6323286850   4.5426492775   1.1560556654
*