! 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   -2.3231495934  -1.6550188867   0.3387139448
O   -1.3631601047   0.3828996610  -1.4775901717
O   -3.0500255271  -2.3204293899   1.4010116228
O   -2.1463798741  -2.3453056476  -0.9244009507
O    0.0847330188   2.7513199852  -0.7590823807
O   -1.3344499290  -0.2279145155   2.7395378775
O    2.7688039752  -1.7967997256  -1.7414639134
O    5.1087633793   0.7542907372   1.1288137265
N   -0.7616167550  -1.3539466892   0.8513191158
N    0.8238965940  -0.1776879065   2.0879018433
N    3.0052207465   0.2786169843   1.6242480518
N    1.7516944949  -1.0605521671   0.1525225865
N    3.9818349331  -0.5386347122  -0.3677202741
C   -3.0158757594  -0.0546120170   0.1029783179
C   -2.4327757703   0.8323399434  -0.8153124869
C   -4.1398390281   0.2958150089   0.8402731116
C   -3.0118044457   2.0903453384  -0.9664451424
C   -0.6613291703   1.1972379366  -2.4123332114
C   -4.7143404810   1.5399767121   0.6634146215
C   -4.1413344383   2.4259049251  -0.2386495176
C    0.5171875877   1.8879686340  -1.7766678728
C   -0.4939447563  -0.5718403480   1.9380060398
C    1.8960469001  -0.3307125507   1.2547269901
C    1.1567854431   3.3692433736  -0.0878211953
C    2.8222117949  -1.1211095075  -0.6208801203
C    4.0113573381   0.1384087547   0.7663971377
C    1.5417578952  -2.4324634132  -2.1084583192
C    6.2556727648   0.6927284035   0.2789453460
H   -4.5649821699  -0.3997629615   1.5493389205
H   -2.5938936563   2.8212796991  -1.6415174548
H    0.0021601648  -1.5154698118   0.1834318525
H   -1.3260583000   1.9051369844  -2.9095144934
H   -0.2906377049   0.5197157075  -3.1820208803
H   -5.5919026132   1.8180157751   1.2289959671
H   -4.5744681711   3.4071368952  -0.3787136886
H    1.2149479133   1.1371694936  -1.3804482768
H    1.0553988707   2.4260486950  -2.5690063326
H    0.9938583939   0.3875114366   2.9104245948
H    1.8216038125   2.6373066521   0.3870420521
H    1.7642177065   3.9868791213  -0.7585641622
H    0.7434307007   4.0082857375   0.6910510851
H    0.7465277301  -1.7027182878  -2.2629691966
H    1.2336600523  -3.1668880481  -1.3655935992
H    1.7434200529  -2.9373043314  -3.0479271025
H    6.0493592109   1.1248076049  -0.6988523003
H    6.6082468309  -0.3304029614   0.1600445555
H    7.0190828274   1.2813441008   0.7785585351
*