! 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   -0.9688764038   1.2467579633  -1.3276264119
O   -1.5069896903   1.2054342964  -2.6707377678
O   -0.5088806305   2.5079860889  -0.7773660063
O    0.1844024629   0.8462792757   1.8880976162
O   -0.6293285567  -1.5746104309  -2.1342047213
O   -6.4186632175  -2.2895506075   1.2149676964
O    5.7624248936  -2.8823459147  -0.2646107437
O    4.2126153889   1.4179179366   0.5410021816
N    0.3633255585   0.2601245412  -1.2356014625
N   -1.0753175082   2.6897723465   2.2755672012
N   -5.1382933593  -1.5321781645  -0.5294943813
N    1.5041375929  -1.7524542493  -1.4284426319
N    3.6267419956  -2.3187569727  -0.8524998677
N    2.8423430586  -0.1315864135  -0.4360469583
C   -2.1486281518   0.5324564523  -0.2163446593
C   -2.0391917001   0.7571261267   1.1540279009
C   -3.1794188437  -0.2132672038  -0.7546699750
C   -4.1346188368  -0.7867210980   0.0829429000
C   -3.0000017865   0.1812524974   1.9712140213
C   -0.8714459854   1.4611076746   1.7836726858
C   -4.0350332874  -0.5840036257   1.4582133379
C   -2.1897340750   3.5252978622   1.8746746466
C    0.0539893822   3.4078236406   2.8330991446
C    0.3431685950  -1.0490609545  -1.6327460645
C    2.7093397483  -1.3695749255  -0.8782643782
C   -6.1663092435  -2.2085665298   0.0283715762
C    4.7961483715  -1.9814227509  -0.3278752329
C    4.0221626915   0.1916919057   0.0853647901
C    5.0670938404  -0.7121659842   0.1687972806
C    5.5170421094  -4.1969587952  -0.7604227844
C    3.1287356608   2.3461509175   0.5005219290
H   -3.2513182903  -0.3565155073  -1.8244628407
H   -2.9469666320   0.3266614181   3.0419292776
H   -4.7523041210  -1.0106498184   2.1393163467
H   -5.0939193988  -1.5893537172  -1.5367429798
H   -2.5658513237   4.0760383489   2.7357949858
H   -3.0098009916   2.9372756436   1.4735803653
H   -1.8825264258   4.2462710955   1.1145646370
H    0.6388746778   3.8989358488   2.0506624034
H   -0.3142843410   4.1731369874   3.5138742345
H    0.7047484358   2.7422747644   3.3927977922
H    1.4630030933  -2.7136153995  -1.7406577986
H   -6.7757104341  -2.6981862539  -0.7407471630
H    6.0246420308  -0.4498379266   0.5938741151
H    5.2910353444  -4.1900661557  -1.8261155415
H    4.7055958183  -4.6858848149  -0.2226847393
H    6.4380688447  -4.7484514097  -0.5943068770
H    3.5104397857   3.2618532711   0.9435001904
H    2.2812595357   1.9905864281   1.0852597333
H    2.8149865640   2.5542107156  -0.5227582597
H    1.1943877104   0.5948777874  -0.7274992889
*