! 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   -1.2631726517   1.5708314835  -1.3450042209
O   -1.9383368982   1.7297169078  -2.6165911401
O   -0.8857616738   2.7531809797  -0.5931718968
O    0.4098293424  -0.7620193930   1.0771810617
O   -0.7804709287  -1.0851993963  -2.4864790327
O   -6.6207471794  -2.1497761166   1.1031693811
O    3.7724660300   1.9791534375   0.3363746519
O    5.2472512912  -2.4859078961   0.1609664520
N    0.1634873506   0.7575285400  -1.5585525194
N   -0.0149860005   1.1633285303   2.1979282688
N   -5.6605093719  -0.7666029978  -0.4527130063
N    1.3988929653  -1.1772090474  -1.8986704373
N    2.6618711690   0.4282740908  -0.7936167148
N    3.3217100955  -1.8375438912  -0.8812074062
C   -2.2441097452   0.5109808109  -0.3125202224
C   -1.7736730573   0.0664920897   0.9215801450
C   -3.5249331445   0.2262429819  -0.7458439550
C   -4.3891949093  -0.5171425214   0.0562274921
C   -2.6482852301  -0.6723692406   1.7051760292
C   -0.3476752804   0.1508931794   1.3943554370
C   -3.9409102671  -0.9584889378   1.2992331293
C   -0.9021167608   2.2477944353   2.5619281912
C    1.3206288046   1.2668921010   2.7499461316
C    0.1918920671  -0.5372300853  -2.0089978441
C    2.5051171415  -0.8293480589  -1.1479217537
C   -6.6502101664  -1.5329163678   0.0556539018
C    3.7103905737   0.7054709213  -0.0166697145
C    4.3761252496  -1.5410559056  -0.1438866083
C    4.6258840342  -0.2607209051   0.3531261182
C    4.7870833241   2.3845271273   1.2472772130
C    5.0269958903  -3.8114870060  -0.3190142303
H   -3.8663459620   0.5737419531  -1.7118970645
H   -2.3159769390  -1.0381328499   2.6679863649
H   -4.5764507083  -1.5283101491   1.9559753511
H   -5.8687642459  -0.3462522026  -1.3473024286
H   -1.0620897846   2.2537863072   3.6407416752
H   -1.8694583429   2.1619859534   2.0788835524
H   -0.4633641297   3.2040212441   2.2782007691
H    1.2604299715   1.3984436003   3.8305401143
H    1.8977571929   0.3718776880   2.5434359094
H    1.8366911781   2.1320112246   2.3322727318
H    1.3736110142  -2.1444123928  -2.1933089480
H   -7.5228589455  -1.5381602351  -0.6085865329
H    5.4902864561  -0.0644956986   0.9689661022
H    4.6229364786   3.4419541779   1.4321548513
H    5.7838549905   2.2484032860   0.8250981784
H    4.7144135115   1.8427532644   2.1919877630
H    5.0087661159  -3.8474110965  -1.4075097029
H    4.1013051475  -4.2315198251   0.0724870297
H    5.8672210056  -4.3966181716   0.0436143478
H    1.0219108818   1.1308932295  -1.1236300189
*