! 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   -1.0992063330   0.0419773920   2.8535223602
O    0.0863941220   0.5045786309   3.5816291727
O   -0.8282050700  -1.5470705807   2.3787038347
O   -0.0000724356  -0.9714072289  -1.3902722425
O   -3.1539526720   0.5796327941   0.8707319221
O    0.4684830869   2.6729448635  -4.4485933260
O    2.7796047605   2.0026971628  -0.4749132569
N   -1.5242074453  -2.3893488934  -0.5081909129
N   -0.9552402281   0.8125342742   1.3756200808
N    1.3137866997  -2.1535963430   2.8704690131
N   -1.8003526608   1.5650193265  -0.6489230908
N   -0.6783107738   2.1345605325  -2.5451255733
N    0.5003164729   1.8585066425  -0.5212093124
C    0.4163851520  -1.9195132226   1.9387247366
C    0.6460035240  -2.0688041812   0.5715190759
C   -0.3398795572  -1.7624862545  -0.5146637294
C    1.9305298550  -2.4450223053   0.1936436018
C    2.8859487869  -2.6933437529   1.1623896116
C    2.5254533333  -2.5396591828   2.4896313168
C   -1.8817527582  -3.4932985222   0.3572078341
C   -2.5537463614  -2.0117471115  -1.4556419969
C   -2.0400432524   0.9504356462   0.5549373237
C   -0.5960391416   1.8565826164  -1.2579558347
C    0.4700254798   2.3874977199  -3.1565037507
C    1.6456057409   2.0670750502  -1.1563277031
C    1.6997495058   2.3549156259  -2.5087369539
C   -0.7682286818   2.6657404786  -5.1581963252
C    2.7386301503   1.5946719624   0.8899363518
H    2.1731143773  -2.5585496276  -0.8544371619
H   -0.0441972406   1.1550471038   1.0300058928
H    3.2379110936  -2.7366912724   3.2805757503
H   -1.0184192898  -3.9025853901   0.8735799974
H   -2.6339264120  -3.2031958803   1.0913731568
H   -2.2986474114  -4.2960820561  -0.2522859416
H   -3.4861750260  -1.8168139528  -0.9246898159
H   -2.7325067232  -2.8155152148  -2.1723531146
H   -2.2740490835  -1.1181664795  -2.0054384927
H   -2.6068761948   1.6060508104  -1.2577468161
H    2.6308856168   2.5345938819  -3.0254466266
H   -1.4595267727   3.4149379046  -4.7740307670
H   -1.2442699795   1.6862057690  -5.1274908287
H   -0.5162372918   2.9073462639  -6.1868909216
H    2.3462912332   0.5804530780   0.9924500115
H    2.1574327167   2.2809309703   1.5055651281
H    3.7694354064   1.6029061582   1.2322463309
H    3.8865149438  -3.0026880128   0.8977833035
*