! 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   -2.8079787571   0.1113070255   0.8777272445
O   -0.5062325835   0.7136231389  -2.0443237969
N   -1.8609905725  -0.2736070804  -0.4746593468
C    1.5289778628  -1.7911915714  -0.4300052378
C    0.4836321926  -1.7742577506   0.6790000116
C    2.8606390034  -1.1612490143  -0.0327547727
C   -0.8450280935  -2.4097161113   0.2882658815
C    2.7776019620   0.3321804819   0.2652535237
C   -1.6107294502  -1.6678100534  -0.8007999397
C    4.1433818858   0.9671722555   0.4921067718
C    4.0628872183   2.4538558124   0.8026232870
C   -1.2449031742   0.8006862633  -1.0663532841
C   -1.6329950901   2.0094342055  -0.3571718821
C   -2.4503804568   1.7739234588   0.6806998337
H    1.1496505650  -1.2725929042  -1.3143298702
H    1.7002811005  -2.8286308839  -0.7345290842
H    0.3079822099  -0.7495666554   1.0204363550
H    0.8787546053  -2.3098154522   1.5473091010
H    3.5769694788  -1.3184887793  -0.8454833512
H    3.2722631032  -1.6849950387   0.8370508447
H   -1.4782906120  -2.5059614285   1.1750493523
H   -0.6831759275  -3.4293093611  -0.0721522965
H    2.1541185483   0.5066700089   1.1477099433
H    2.2699417095   0.8381299733  -0.5643428662
H   -2.5629482203  -2.1647714652  -0.9936268487
H   -1.0641422823  -1.6686130721  -1.7419076771
H    4.6510419961   0.4503334554   1.3125307620
H    4.7665529934   0.8117674410  -0.3939455571
H    3.4761791491   2.6394489069   1.7043660067
H    5.0521439633   2.8855263863   0.9607567796
H    3.5913044214   3.0049068914  -0.0133996783
H   -1.2858807633   2.9871456203  -0.6542831593
H   -2.8829050187   2.4936555145   1.3600502664
*