! 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   -2.0667625180  -0.5434282367  -0.0950443069
O   -0.5600709469  -0.6443413950  -0.7539095950
O   -2.8164990327   0.4511754342  -0.8196128324
O   -1.9077158625  -0.4542755476   1.3356665812
N    2.1161544804   2.3244216061  -0.1551983108
N   -0.0962306076   1.4977384906  -0.1240922848
N   -2.6455289099  -2.0108159332  -0.4795279389
N    0.3679991057   3.6555770798   0.4980193824
C    2.1877968236  -1.2944716461  -1.2400064864
C    2.7240725565  -2.1594262308  -0.0949616384
C    1.6909093646   0.0534639034  -0.8015204749
C    1.6659248566  -2.6139220303   0.9000693423
C    2.5446318667   1.1463595978  -0.5887749506
C    0.3605525366   0.3457568726  -0.5406604653
C    2.2499966648  -3.4635964221   2.0180664920
C    0.8063210406   2.4574953313   0.0729564107
C    4.0101216360   1.0299909324  -0.8596896733
C   -0.9808697494   3.8910862121   0.9666835023
C   -2.9405879242  -2.2682592057  -1.8876098402
C   -2.0839844546  -3.1671613170   0.2136334229
C   -1.2767337589   3.3075235217   2.3380726027
H    2.9809449627  -1.1595709889  -1.9786452817
H    1.3972743771  -1.8400252870  -1.7587370592
H    3.5125423612  -1.6196742878   0.4383671118
H    3.2045676451  -3.0411657565  -0.5292903433
H    1.1560908022  -1.7490235488   1.3344918696
H    0.9003498824  -3.1873101316   0.3708738129
H    2.9911466520  -2.9066441828   2.5944296118
H    1.4772211155  -3.7965630999   2.7120430534
H    2.7432907687  -4.3542093124   1.6239357771
H    4.4736573379   0.2568950659  -0.2459108937
H    4.5129618396   1.9717968294  -0.6556189358
H    4.1955613180   0.7614642994  -1.9010703124
H    1.0799179843   4.3164154210   0.7623343762
H   -1.1248209751   4.9705076921   0.9834387343
H   -1.6845583288   3.4938893083   0.2358723668
H   -2.0467028594  -2.5376769351  -2.4532735875
H   -3.4185688940  -1.4139000828  -2.3557229570
H   -3.6398311180  -3.1000996471  -1.9306342186
H   -1.1816882368  -3.5377835483  -0.2753278465
H   -1.8655119866  -2.9419798741   1.2524352266
H   -2.8311461717  -3.9577042901   0.1987349742
H   -0.6097198310   3.7166230802   3.0976402572
H   -1.1759742860   2.2226964349   2.3372267096
H   -2.3002620305   3.5450336440   2.6311426281
*