! 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   -2.2866727904  -1.5924195374  -0.0969968222
O   -1.5153443387   0.9958474831   1.0030762558
O   -2.0396834304  -1.8943597835   1.3003284657
O   -2.9383265607  -2.5877548850  -0.9249381511
O    1.0025825582   2.8109822665   2.8649723456
O   -1.4427549900  -0.6529285424  -2.7780954162
O    2.9641547841  -1.4716654710   1.6256055839
O    5.1793706950   0.1577667225  -1.9318722415
N   -0.7667266169  -1.2857099551  -0.7063540452
N    0.7487145581  -0.4701582795  -2.2706610179
N    2.9948627413  -0.1476885443  -2.1075025054
N    1.7986663472  -0.9903061917  -0.2662197050
N    4.1182997196  -0.6635200789  -0.0930939191
C   -3.1584196009  -0.0747820556  -0.2675002355
C   -2.6734916209   1.0894500147   0.3458358444
C   -4.3454361874  -0.0698115834  -0.9867071452
C   -3.4120648841   2.2622290219   0.2141073967
C   -0.9674494691   2.1617634057   1.6066964674
C   -5.0765779029   1.0989810210  -1.0982235180
C   -4.6020028097   2.2554351637  -0.4970310063
C    0.3324001045   1.7292274202   2.2674009386
C   -0.5576206318  -0.8019867483  -1.9640605912
C    1.8857116903  -0.5409883817  -1.5149378279
C    0.4360107944   3.2396469053   4.0858667246
C    2.9444616262  -1.0323026423   0.3912476240
C    4.0771304447  -0.2329259517  -1.3409118366
C    1.7519093540  -1.9527506969   2.2104996533
C    6.4136098696   0.1005435218  -1.2148047707
H   -4.7006074027  -0.9740258642  -1.4594808040
H   -3.0724518571   3.1851097774   0.6623314000
H    0.0315397609  -1.3132495094  -0.0610307594
H   -1.6698988070   2.5672811865   2.3402410915
H   -0.7715778948   2.9283314102   0.8514645487
H   -6.0034267263   1.1056328615  -1.6532769667
H   -5.1624081124   3.1764432946  -0.5823535332
H    0.1279828988   0.9380461108   3.0011375041
H    1.0060303095   1.3238387550   1.5091794749
H    0.8758671729  -0.1202042817  -3.2117404900
H   -0.5279301443   3.7408837202   3.9568683790
H    0.2980524127   2.4069711509   4.7840110297
H    1.1255745348   3.9523772464   4.5362170131
H    2.0224125659  -2.2912338164   3.2057459488
H    1.3418028819  -2.7891146324   1.6459244126
H    1.0071918309  -1.1621611701   2.2976596462
H    7.1669663376   0.4669880844  -1.9054342273
H    6.6567870681  -0.9196458985  -0.9224276832
H    6.3917386181   0.7378246184  -0.3325061649
*