! 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    1.9629198189  -0.7516472906  -1.2836093703
O    2.3497144462  -1.9492395307  -1.9931270755
O    2.0855397000   0.5306049570  -1.9379992547
O    1.1292509860   1.7021504879   0.5231682947
O    2.6493442366   2.5416585234   1.9377280222
O    0.6457379583  -2.8192585297   0.2896533292
O   -2.6192293692   2.0957261288  -1.5564530104
O   -5.7326550918  -0.5592946180   0.7653053097
N    3.7110680646  -1.6392209609   0.6594944202
N    0.3774677512  -0.8630585863  -0.8262323690
N    4.3072637029  -1.2831859887   1.7876515659
N   -1.4019437971  -1.8763193042   0.2730706507
N   -2.0510877553   0.1481296711  -0.6620668811
N   -3.5638494199  -1.2288445120   0.5194664307
C    2.8514206000  -0.6903441724   0.2383897628
C    2.9111056974   0.3502019599   1.1564096000
C    3.8451650024  -0.0906238395   2.0971333903
C    4.0638528271  -2.9230330999   0.0760239462
C    2.2287459730   1.6455944712   1.2420605662
C   -0.0767355668  -1.9110510570  -0.0692803932
C    0.4221911138   2.9534698277   0.4307271280
C   -2.3736244959  -0.9294911933   0.0204249503
C    1.0452978431   3.8725439205  -0.5922084449
C   -3.0232126557   1.0407115136  -0.8697888799
C   -4.5155608865  -0.3396159770   0.3028440301
C   -4.3075003905   0.8485070757  -0.4001255133
C   -3.5549753109   3.1332929086  -1.8266472473
C   -5.9932576146  -1.7614322120   1.4882492368
H    4.1796105835   0.4153588503   2.9882541840
H   -0.2642832087  -0.0774661471  -1.0107211232
H    4.7101358065  -3.4195456324   0.7906839313
H    4.6042418426  -2.7920130268  -0.8565918934
H    3.1809292725  -3.5305921683  -0.0861078350
H    0.3610259742   3.4232630405   1.4123211074
H   -0.5844826978   2.6736639346   0.1307518737
H    2.0473846165   4.1912838803  -0.3074909259
H    1.0951165133   3.3990431327  -1.5721612210
H    0.4276432912   4.7662309571  -0.6840188646
H   -5.1136229365   1.5494886460  -0.5538789097
H   -3.0138525436   3.8892337579  -2.3879315973
H   -4.3887365738   2.7720036732  -2.4302390076
H   -3.9342515764   3.5776404412  -0.9054352249
H   -5.8153065317  -2.6448333826   0.8763343931
H   -5.3937538290  -1.8228964466   2.3956020789
H   -7.0449330013  -1.7183439472   1.7563674532
H   -1.7081796788  -2.6689715314   0.8217887410
*