! 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   -2.2247736013   0.4792979405   1.7408573858
O    4.5046815851  -0.6543037113  -0.5957502872
O   -2.8663019842   1.7497484390   1.4580673956
O   -2.3333464186  -0.1056452982   3.0591458835
O    1.2722284019   2.4161995101   0.3510865182
O    0.0087137678  -1.4209503621   1.4938345952
O   -3.5674918264   1.5999041161  -1.9068479395
O   -1.4186798590   1.3644943126  -1.3330866959
N    3.1178883116   1.1418998244  -0.2588269514
N    1.4612997021   0.1012561617   0.6402471307
N   -0.6107032579   0.7622983609   1.4093284683
N    2.4045412261  -0.8648414855   0.3722330588
C   -2.7662678670  -0.7133188448   0.5478432998
C    3.3659995730  -0.1987009222  -0.1595191350
C   -2.9747942856  -0.3483267215  -0.7831601359
C    1.8753053334   1.3635316893   0.2526366812
C    0.2565822578  -0.2757905908   1.2104243250
C    4.7120689317  -2.0826933418  -0.5431238847
C   -3.0899713342  -1.9808129097   1.0039620224
C    6.1388737886  -2.3629065357  -0.9430586772
C    4.0008793556   2.1472748644  -0.8102239925
C   -3.5140455126  -1.2869267888  -1.6513409335
C   -3.6127893759  -2.9107974908   0.1186263591
C   -3.8223121576  -2.5644482424  -1.2047670638
C   -2.5577625701   0.9708972612  -1.3454494951
C    7.1670522743  -1.8044482012   0.0276537677
C   -3.2836239666   2.8437984942  -2.5607579130
H   -0.3781509775   1.6901248230   1.0488455657
H    4.0065733360  -2.5607569221  -1.2247261770
H    4.5117948811  -2.4386051744   0.4693828993
H   -2.9464378254  -2.2515117411   2.0392406843
H    6.2342223945  -3.4493992956  -0.9976955809
H    6.3183505339  -1.9897574708  -1.9537634546
H    3.5177871425   3.1153969031  -0.7239603872
H    4.9366159521   2.1752478678  -0.2581481079
H    4.1990787753   1.9476056177  -1.8600826893
H   -3.6793752822  -1.0304172095  -2.6886100022
H   -3.8595303741  -3.9020435891   0.4712227874
H   -4.2315099752  -3.2867281293  -1.8972211449
H    7.1345116699  -0.7161860150   0.0793449215
H    7.0059665439  -2.1910168848   1.0350570145
H    8.1754770452  -2.0855116860  -0.2748884015
H   -2.8804377174   3.5736710938  -1.8591753568
H   -4.2347191926   3.1983833548  -2.9449624253
H   -2.5868441218   2.7044145059  -3.3868816454
*