! 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   -2.0894107997   0.8396430831  -1.3431978532
O   -2.7975746913   2.0139957639  -1.7972992740
O   -1.9886013548  -0.3136409747  -2.2107747314
O   -1.0783774281   2.8206450774   0.5450715081
O    5.3382985458   0.7784794561   1.2998312383
O    2.9727175504  -1.0958433929  -2.2256701863
N   -3.8107573464   0.9080833990   0.8223395744
N   -0.5230158072   1.2366168514  -0.9820299229
N   -4.1725929633   0.2205575132   1.8898574380
N   -1.4416504156  -3.0199882387   1.2089095277
N   -0.2902153574  -1.5966405306  -0.0069565546
N   -0.3014469161  -3.5084780120   0.8026544580
N    1.0736302009   2.1501028745   0.4407269714
N    0.3982154028  -2.6863924913   0.0785640568
N    3.2047342355   1.4793197050   0.8674513066
N    2.0158327539   0.5357888088  -0.9393678601
C   -2.7782685989   0.3122310200   0.1853090809
C   -2.4607681466  -0.8342540907   0.8978537847
C   -3.3756588684  -0.8272482539   1.9548207861
C   -1.4163173326  -1.8097155355   0.6860314611
C   -4.5245710933   2.1334510233   0.5090977576
C   -0.2329970896   2.1169648125   0.0298472370
C    2.1414946645   1.3428603416   0.0972341343
C    0.1398032208  -4.8490464034   1.1161927642
C    4.2366927413   0.7006396615   0.5721090055
C    3.0510052523  -0.2516583395  -1.2115185214
C    4.2216068359  -0.2146113907  -0.4734749971
C    5.3831604584   1.6895023586   2.3958695666
C    1.7909235404  -1.1140817601  -3.0243373076
H   -3.4681419883  -1.5398196100   2.7583211855
H    0.2154222885   0.5695160803  -1.2515829162
H   -5.1983042694   2.3220505637   1.3364988578
H   -5.1063291287   2.0256784336  -0.4011442287
H   -3.8380272004   2.9669940221   0.4146711417
H    0.1694874682  -4.9794598299   2.1938149889
H    1.1331397969  -4.9855237578   0.7036921226
H   -0.5422123346  -5.5715106094   0.6772194016
H    5.0656152463  -0.8499387310  -0.6976404202
H    5.2680764843   2.7218144625   2.0673936617
H    6.3668767515   1.5640330008   2.8393595569
H    4.6227828693   1.4607864632   3.1417592279
H    1.6131805808  -0.1503190107  -3.5011989645
H    0.9150786652  -1.4055806602  -2.4455873879
H    1.9687915732  -1.8607215418  -3.7930846086
H    1.2457495524   2.7812128436   1.2124920911
*