! 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   -2.0303694823   0.6901908066  -1.3197101581
O   -2.6805525801   1.8673445759  -1.8470766097
O   -1.9160134140  -0.4909923570  -2.1460547978
O   -1.0582806554   2.7538406153   0.5040947903
O    3.1098144295  -1.1330556332  -2.1294799064
O    5.5740487448   1.3582830587   0.9142169772
N   -3.8321381734   0.9048332435   0.7663197146
N   -0.4766675641   1.0562096478  -0.8834325581
N   -4.2699714588   0.2696030047   1.8376822398
N   -1.7106785385  -3.1182669512   1.4066269503
N   -0.4600595142  -1.8706885558   0.0983731584
N   -0.6145375096  -3.7190066800   1.0345530889
N    1.1156200456   2.1628674217   0.4001308555
N    0.1436152076  -3.0015884685   0.2609517521
N    2.0925697028   0.4947084485  -0.8872975431
N    3.3404743679   1.7728896068   0.6551303188
C   -2.8105082698   0.2352970205   0.1862148361
C   -2.5818291197  -0.9042013893   0.9424226206
C   -3.5342914780  -0.8165628273   1.9622951076
C   -1.5973615873  -1.9517276165   0.8011158341
C   -4.4730666805   2.1517473857   0.3883631436
C   -0.1980286360   2.0382986466   0.0312450981
C    2.2283458805   1.4346293242   0.0298685531
C   -0.2369833730  -5.0450227635   1.4754246619
C    3.1879873551  -0.1845534890  -1.2120336360
C    4.4233401222   1.0833593012   0.3237070419
C    4.4156837265   0.0681927683  -0.6254083795
C    1.8577594238  -1.3721338541  -2.7712969512
C    5.6196513249   2.3874352250   1.9001854389
H   -3.6967438915  -1.4994009202   2.7804128042
H    0.2760354509   0.4012446695  -1.1382571357
H   -5.1546235308   2.4074751846   1.1917841355
H   -5.0392645621   2.0368921030  -0.5316138780
H   -3.7421990550   2.9448387015   0.2777675085
H    0.5245822728  -4.9754263835   2.2475025286
H    0.1452978602  -5.6083825569   0.6303799126
H   -1.1161108850  -5.5383967498   1.8730734923
H    5.3058292347  -0.4836186289  -0.8889615067
H    1.0989002610  -1.7012347061  -2.0622805579
H    2.0426198910  -2.1682441221  -3.4868676777
H    1.5058682215  -0.4901049484  -3.3064968492
H    6.6487926938   2.4141189868   2.2469206722
H    4.9641773342   2.1689091305   2.7423992308
H    5.3578588936   3.3585007943   1.4813704423
H    1.2829791823   2.8807393298   1.0929580451
*