! 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   -1.9749562210   0.7786857481  -1.2658837274
O   -2.6036068965   1.9826107286  -1.7598780759
O   -1.8546551634  -0.3706072545  -2.1362920978
O   -1.0134371635   2.7281071321   0.6918012761
O    5.6158687693   1.2922636504   1.0347281074
O    3.1363261484  -1.0601050155  -2.1057335174
N   -3.8099644829   0.9319184353   0.7984170758
N   -0.4280517224   1.1124115664  -0.7891624927
N   -4.2907557455   0.2450679737   1.8184330364
N   -1.8770003369  -3.2340504486   1.0462908694
N   -0.4517987949  -1.8336420547   0.1275771497
N   -0.7579893572  -3.8077905002   0.6979909492
N    1.1575318829   2.1261996001   0.5730540772
N    0.1003187834  -3.0007832000   0.1480721143
N    3.3820233042   1.7192323353   0.8038879176
N    2.1270033241   0.5139188232  -0.7899627853
C   -2.7966942159   0.2680376495   0.1990567183
C   -2.6220385045  -0.9246035476   0.8839864931
C   -3.5928349604  -0.8714250295   1.8879484998
C   -1.6648077179  -1.9868733385   0.6748830811
C   -4.4035357862   2.2199906378   0.4849766090
C   -0.1535981222   2.0350210227   0.1861748742
C    2.2675761094   1.4125603384   0.1673135544
C   -0.4982898277  -5.2187128865   0.8784657147
C    4.4625985860   1.0437962487   0.4377147119
C    3.2198310474  -0.1524857248  -1.1483041461
C    4.4500771812   0.0723217611  -0.5558924324
C    5.6646149544   2.2771277103   2.0650554620
C    1.8785831126  -1.2786888601  -2.7439340887
H   -3.7928856559  -1.5976584028   2.6592614749
H    0.3246005453   0.4638621557  -1.0641205480
H   -4.9414125952   2.1830996482  -0.4582028250
H   -3.6468536839   2.9961690224   0.4507081050
H   -5.1044738561   2.4428531815   1.2818108050
H    0.5093155653  -5.4227902802   0.5347388560
H   -1.2078290018  -5.7996557626   0.2960377881
H   -0.5860658030  -5.4766090233   1.9296325231
H    5.3381704821  -0.4689337930  -0.8471039774
H    5.0142785065   2.0197377027   2.9002279447
H    5.3979132924   3.2649280317   1.6908624527
H    6.6955640697   2.2914157686   2.4070908570
H    1.1344152384  -1.6567463873  -2.0440352538
H    2.0629845490  -2.0319168838  -3.5047004984
H    1.5079637342  -0.3735826715  -3.2252933466
H    1.3259814213   2.8033354547   1.3054350776
*