! 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   -1.7560967294  -1.1490127800   0.9663731796
O   -0.2800397160  -1.0865263152   0.2525027302
O   -1.8867403570  -0.0391532624   1.8763192590
O   -1.7702990076  -2.5022186238   1.4651759145
N    1.9616012564   2.2607339610  -0.0505720477
N   -0.1226387660   1.1532932747  -0.1996406283
N   -2.8647488034  -1.0359993245  -0.2189342745
N    0.0730603231   3.3981438417  -0.6641980466
C    2.4913687628  -1.3825499071   0.7883181899
C    3.0864591868  -2.1347567156  -0.4073000396
C    1.8348902884  -0.0827096210   0.4228792216
C    2.0670757749  -2.5955730983  -1.4403856898
C    2.5447819274   1.1197000998   0.2867804896
C    0.4799440144   0.0500309174   0.1625862122
C    2.7111836016  -3.3794850502  -2.5739783143
C    0.6455308309   2.2395264301  -0.2846443553
C    4.0141413067   1.1704508738   0.5550140763
C   -1.3584974815   3.6059576854  -0.7060092887
C   -2.8169153079  -2.0843027275  -1.2381589578
C   -3.1802449323   0.2835828496  -0.7605220981
C   -2.0167659615   3.6805317728   0.6616352021
H    1.7792292441  -2.0324330334   1.2998483561
H    3.2879160879  -1.1915789279   1.5105254188
H    3.6253158297  -3.0062722090  -0.0235265084
H    3.8382010066  -1.5091988055  -0.8991169570
H    1.3069622914  -3.2123110222  -0.9532937845
H    1.5404835858  -1.7329421741  -1.8581483364
H    3.2147423039  -4.2745089532  -2.2036580928
H    1.9709553973  -3.6995622160  -3.3084315902
H    3.4556183990  -2.7783030330  -3.0996927424
H    4.4007419230   2.1724944122   0.3876599366
H    4.5628035938   0.4797866579  -0.0859541193
H    4.2337276766   0.8874458879   1.5860949118
H    0.6534883175   4.2156085472  -0.5706134058
H   -1.5250354780   4.5355399967  -1.2483615526
H   -1.8156935154   2.8169005050  -1.3019196280
H   -2.7229340894  -3.0684481816  -0.7899390291
H   -2.0057430499  -1.9304533035  -1.9527516799
H   -3.7599358787  -2.0579863038  -1.7787554142
H   -2.4582297350   0.6031914548  -1.5106486316
H   -4.1620059185   0.2126243164  -1.2237398921
H   -3.2356661005   1.0280598018   0.0264438201
H   -1.6076157649   4.5019509801   1.2511887662
H   -1.8797079435   2.7556472244   1.2216653924
H   -3.0886642591   3.8512709061   0.5531740259
*