! 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    1.3013742848  -2.6919700891  -0.5468652181
O    0.2074393000  -3.2795978878  -1.2984067311
O    2.2654934507  -3.5532571674   0.1059544563
O    2.5638094711   0.9861025943  -0.2451479852
O    0.7187720805   2.2048262408   0.0011567015
O    2.2698104034  -1.3780870145   2.0285380909
O   -3.1646514564   0.1978972401  -0.6229351668
O   -2.6868651996   3.1275045923   2.9460689742
N    0.5383906383  -1.7291601870   0.5764122737
N    0.3594634637  -0.2113461664   2.3147247290
N   -1.4481250744  -0.0664465810   0.8638790372
N   -1.1710167373   1.4403201187   2.6566067012
C    2.1855404512  -1.5280037016  -1.5946287002
C    1.2347732101  -0.5950574593  -2.2845490763
C    0.8189824059   0.6573785832  -1.7985814423
C    0.6668416131  -1.0679107878  -3.4665817921
C   -0.1529686979   1.3735689246  -2.4998036131
C   -0.2784092758  -0.3370369631  -4.1657385660
C   -0.6976614346   0.8889761727  -3.6748519268
C    1.3417164813   1.3524314530  -0.5866383787
C    1.1446426818  -1.1310337671   1.6527384408
C   -0.8074069381   0.4116442311   1.9161565793
C   -2.5171529951   0.6083200028   0.4545308197
C   -2.2570966018   2.0856088867   2.2548142210
C   -2.9818689125   1.7259976234   1.1239071595
C    3.1857974438   1.6643728938   0.8507110354
C   -2.7167478163  -0.9788652508  -1.2921989343
C   -1.9709846780   3.5321212720   4.1110516851
H    2.7019242578  -2.1605407600  -2.3197919040
H    2.9417078370  -1.0567726480  -0.9739427160
H    0.9812847056  -2.0288113510  -3.8522608235
H   -0.4089490495  -1.3867721275   0.3433872210
H   -0.4772313414   2.3342442210  -2.1253817916
H   -0.6907787707  -0.7307133428  -5.0846695499
H   -1.4414162840   1.4690058953  -4.2033965506
H    0.8087652223   0.2053804766   3.1200545755
H   -3.8549676447   2.2725158924   0.7994001656
H    3.3694309477   2.7086257587   0.6012159170
H    2.5879855067   1.6119692104   1.7588143892
H    4.1323551855   1.1593995369   1.0115229000
H   -1.6929535497  -0.8774591771  -1.6501256057
H   -2.8005280428  -1.8584401789  -0.6535031572
H   -3.3740465149  -1.0998399608  -2.1483455904
H   -2.5075041970   4.3936604056   4.4983627068
H   -1.9580339998   2.7491600351   4.8683643579
H   -0.9482815658   3.8239001507   3.8750791872
*