! 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   -1.1850977639   2.5166582698  -0.6139884913
O   -1.6957430437  -0.7874713752   0.9101785148
O   -1.1897532587   3.3857782762   0.5407191572
O   -1.2472717987   3.0465900086  -1.9525989460
O    0.1752314395   0.5085406393  -2.4035646760
O    2.1294065464   1.3674355714   3.5044999386
O    4.4979931820  -2.3228940032   1.9818861483
N   -2.4405135977   1.4716411274  -0.4030544152
N    0.2281943295   1.6503669163  -0.4300053644
N    1.6518638611  -0.1369687559  -0.8277984194
N    1.8708013976   0.6436579869   1.3514537528
N    3.0821802656  -1.2220371320   0.5663853294
C   -1.0275671665  -2.6516818573  -0.3555907020
C   -1.2484195099  -3.7326254071   0.6885006608
C    0.0495686730  -3.0295210921   0.6267989102
C   -1.7426269366  -1.3738719746  -0.1623200016
C   -2.5186184643  -0.8215107960  -1.3057440913
C   -2.8110765024   0.5487855034  -1.4146223400
C   -2.9763351555  -1.6765997710  -2.3080190254
C   -3.5122132284   1.0287546899  -2.5096399392
C   -3.6844001371  -1.1973229204  -3.3960424112
C   -3.9396001840   0.1610853540  -3.5019103125
C    0.6405068571   0.6690786814  -1.2959398671
C    2.2169865334  -0.2353969856   0.4265675790
C    2.4417320377   0.5136509561   2.5455844717
C    3.6356002660  -1.3448609949   1.7645819056
C    3.3538345761  -0.4888649432   2.8229245491
C    1.1770250791   2.3942019475   3.2328930442
C    4.7731335078  -3.2478549024   0.9312740256
H   -0.8912584386  -2.9928979664  -1.3715687999
H   -1.9226536174  -3.4978395256   1.5018851737
H   -1.3163354275  -4.7461063439   0.3176801176
H    0.9012006479  -3.5531513191   0.2146144005
H    0.2816674485  -2.3195028257   1.4095244874
H   -2.7955509467  -2.7396987577  -2.2329713075
H   -3.7489618501   2.0814281849  -2.5750525911
H   -2.3960877685   1.0419811647   0.5206659959
H   -4.0380480538  -1.8828230387  -4.1536493121
H   -4.4924568509   0.5480424678  -4.3465612762
H    1.9466189234  -0.8486439440  -1.4833408373
H    3.8130744764  -0.5987246038   3.7944568484
H    1.0926281951   2.9675809745   4.1512626412
H    0.1991049475   1.9794979722   2.9878826527
H    1.5135492163   3.0555892278   2.4345656206
H    5.2208638674  -2.7575025591   0.0678616481
H    3.8749654399  -3.7801996100   0.6188861279
H    5.4827289510  -3.9581713282   1.3456679524
H    0.6558621935   1.6383538361   0.5090759392
*