! 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   -2.0818847405   2.2292454747   0.4526453983
O   -3.3424091482  -1.3292153759  -0.8275115057
O   -3.3087287954   2.2752141494   1.2078134572
O   -1.4654986162   3.4552682838  -0.0007610051
O   -2.0644180482  -0.3258754626   1.9937423659
O    3.1723866999   2.3692117929  -0.1349225966
O    4.2029055991  -2.1240128717   0.3816475744
N   -2.3645323864   1.2315032583  -0.8404419757
N   -0.8644542419   1.4882737602   1.3229033218
N    0.1792004553  -0.5308560444   1.8384442074
N    1.6821863496   0.9592191048   0.8802510346
N    2.1937003496  -1.3310508631   1.1338147931
C   -1.7870441872  -2.9838036167  -0.2096707987
C   -2.7173663279  -4.1650941823  -0.4068127897
C   -2.6405394317  -3.5194831503   0.9176120764
C   -2.1742941629  -1.6899768834  -0.7993546169
C   -1.1088288352  -0.8170354060  -1.3651795359
C   -1.2579815656   0.5821057804  -1.4369589554
C    0.0478103475  -1.3889798910  -1.8946672110
C   -0.2758140539   1.3521149043  -2.0464806165
C    1.0370967217  -0.6142032628  -2.4765097320
C    0.8696378117   0.7587798361  -2.5546504893
C   -0.9939094956   0.1776483835   1.7333402664
C    1.4065476066  -0.2794799005   1.2488986192
C    2.8530287112   1.1559619219   0.2808517328
C    3.3641857203  -1.1157133839   0.5481970267
C    3.7614223062   0.1315578080   0.0819081740
C    2.2508193016   3.4387904026   0.0647865955
C    3.8161477686  -3.4277691284   0.8105619712
H   -0.7313865709  -3.2070651666  -0.1493647935
H   -3.5986623174  -3.9965047258  -1.0122046447
H   -2.2415220344  -5.1253768140  -0.5518275094
H   -2.1065080792  -4.0231089562   1.7116922896
H   -3.4685214583  -2.9038552142   1.2420039303
H    0.1750109492  -2.4625573639  -1.8739211044
H   -0.4101384147   2.4207489442  -2.1374241965
H   -3.1703138971   0.6267961503  -0.6951059806
H    1.9241083876  -1.0844104488  -2.8772475731
H    1.6248378198   1.3749420111  -3.0235478208
H    0.0468813267  -1.4870238440   2.1415653737
H    4.7141528854   0.2918580197  -0.4009683764
H    2.0187902943   3.5840549278   1.1198915947
H    1.3307696541   3.2858646002  -0.4986616930
H    2.7460343807   4.3286487771  -0.3132588148
H    2.9160085092  -3.7688999717   0.3001213837
H    3.6584159485  -3.4680644974   1.8877137048
H    4.6445966717  -4.0791532606   0.5465343446
H    0.0972264033   1.7829006485   1.0886022044
*