! 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    1.6888989423   0.2572161016  -0.7235857422
O    2.1300595503   1.6148508309  -0.4616475915
O    1.5513190225  -0.2109790167  -2.0893018692
O    4.5065687021   0.5672843366  -1.6063162631
O    5.5021477656   1.3477613969   0.2415979369
O   -5.9960993073   0.6165305053   0.8122778705
O    0.6792491163   0.7670862753   2.0180420485
N    0.1780775694   0.0349260307  -0.0749363542
N   -1.4939984050   0.4863738968   1.4731857274
N   -2.3732325938  -0.0978987782  -0.5908820642
N   -3.7519524891   0.5510999059   1.2029721112
N   -4.7166990492   0.0022579352  -0.8841397416
N   -3.3316369631  -0.6149666742  -2.5969635320
C    2.7198666733  -0.8456271443   0.2133947338
C    4.0753299011  -0.5530360239   0.3749995788
C    2.1569318269  -1.9618372449   0.8097247983
C    4.8457398512  -1.3758637452   1.1839644418
C    2.9489044350  -2.7923417625   1.5892445633
C    4.2868636403  -2.4938755497   1.7853533551
C    4.7627183271   0.5753877755  -0.3144151841
C   -0.1480079648   0.4581946658   1.1884490139
C   -2.5762574369   0.3012693276   0.6479153422
C   -3.4822226078  -0.2306520821  -1.3368992790
C   -4.7768542995   0.3827405322   0.3762649680
C   -6.2000083634   1.0591976291   2.1645948035
C    5.0171657276   1.6469875982  -2.3931797195
C   -7.6744288827   1.3188276063   2.3364929382
C   -2.0513050618  -0.8718295538  -3.2134766733
H    1.1068990224  -2.1898185908   0.6905395857
H   -0.6040280813  -0.1931761175  -0.7139564471
H    5.8948303810  -1.1551644405   1.3272294191
H    2.5086780083  -3.6642740428   2.0519175982
H    4.9016961375  -3.1314529032   2.4050194181
H   -5.8557115219   0.2906085577   2.8581486936
H   -5.6226703136   1.9659242276   2.3484619739
H   -4.1657202523  -0.7018343732  -3.1535404033
H    4.6501461961   1.4787314748  -3.4005732597
H    4.6518353566   2.6066897195  -2.0297792443
H    6.1061140418   1.6484108038  -2.4003388062
H   -7.8567885161   1.6509587183   3.3581055455
H   -8.0267243454   2.1015648902   1.6646357856
H   -8.2670285134   0.4195993047   2.1683637414
H   -1.4183422470   0.0155006281  -3.2238650492
H   -2.2291529377  -1.1675477543  -4.2426381437
H   -1.5159477723  -1.6814036876  -2.7180837720
H   -1.7131247623   0.7820398703   2.4158035395
*