! 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    0.0395954978   0.7754166237   1.1431710901
S    5.3564334515   2.6875292158   0.5158057247
O   -0.9929673778   1.7958606856   1.1342535654
O    0.9431089099   0.6845987245   2.2711023781
O   -1.3740170588   2.8021533072  -2.0116353044
O    4.6483778526   3.4881742060  -0.4748143709
O    6.7501007715   2.9967099999   0.8120160296
O   -1.8281781005   0.6533288197  -1.5844155904
O    1.0289657465  -1.9970350746   0.9250604783
O   -4.7172279991  -5.4994271324  -0.0074461886
O   -5.1568589452  -0.9235938135   0.6131860683
N    5.2309583928   1.1017180048   0.0550562395
N   -0.7964973543  -0.6483412847   0.9904684399
N   -1.0075477129  -2.9370717245   0.6723737841
N   -2.8534214860  -4.2206827657   0.3390962951
N   -3.0835669029  -1.8913576021   0.6438744473
C    1.0070431362   0.9458794643  -0.3333009657
C    3.1929648131   1.0030157264  -1.3283701861
C    4.6769784952   0.7785280078  -1.2512626457
C    2.3724126366   0.7422185927  -0.2374959449
C    0.4225187597   1.4110006823  -1.5114579287
C    2.6170169041   1.4656497018  -2.5017687156
C    1.2486509888   1.6674168155  -2.5950193938
C   -1.0511065877   1.5687915320  -1.6844791229
C    4.4606523431   2.7561136123   2.0419532294
C   -0.1762923623  -1.8617331375   0.8694834392
C   -2.3798066534  -3.0060284161   0.5477372877
C   -2.7599225317   3.0753139455  -2.2517813899
C   -4.1694439042  -4.3159340922   0.2110829469
C   -4.4024968746  -2.0049361934   0.5185756990
C   -5.0217060793  -3.2214925537   0.2930610910
C   -3.8769667343  -6.6473377735  -0.1034321689
C   -4.5336487435   0.3400993655   0.8340820959
H    5.1751999473   1.3027265658  -2.0690008640
H    4.8837379554  -0.2822193955  -1.3976346968
H    2.8083940447   0.3944537544   0.6885741062
H    3.2413091576   1.6877317416  -3.3575716977
H    0.8272654886   2.0288344840  -3.5231527466
H    6.0527666466   0.5633535990   0.3034826746
H   -1.8156241456  -0.6142327568   0.8418530536
H    4.9139079568   2.0762170433   2.7597717595
H    3.4210881766   2.4834029114   1.8758595842
H    4.5147670531   3.7766352485   2.4182926143
H   -2.8102374029   4.1235395445  -2.5299902739
H   -3.3521445426   2.9105796489  -1.3510214934
H   -3.1505440863   2.4638622074  -3.0651318528
H   -6.0926539767  -3.3132409604   0.1878654521
H   -3.3321682871  -6.8268509862   0.8227304766
H   -3.1701120200  -6.5623326638  -0.9280048870
H   -4.5452231198  -7.4828648304  -0.2916878750
H   -3.9827707161   0.3599282387   1.7745615451
H   -3.8733265328   0.6075167664   0.0099131337
H   -5.3440022384   1.0615357243   0.8870506430
H   -0.5252227101  -3.8216745807   0.5862637768
*