! 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   -2.1129116667   0.3368418534  -1.8395395117
O   -3.0482878743   0.3949871169   1.8042609749
N   -2.2889729515  -0.2390193526  -0.2576175655
C    2.1004250145  -1.0902309764   0.4596637317
C    0.7168352077  -1.0134566007  -0.1736526536
C    3.2081598400  -0.6592094370  -0.4932546242
C   -0.3839335057  -1.4858105194   0.7658965378
C    4.6159906154  -0.8042124847   0.0783694593
C   -1.7678746748  -1.5390201804   0.1386899986
C    4.9061677124   0.0352847649   1.3203381436
C    4.7460780865   1.5323357964   1.0995605624
C   -2.8660115277   0.6454478066   0.6133972730
C   -3.2054466017   1.8594607615  -0.1081287641
C   -2.8564218861   1.8151592419  -1.4045012897
H    2.2913598016  -2.1157180969   0.7954092906
H    2.1137036337  -0.4690955856   1.3610405542
H    0.7015172400  -1.6208162586  -1.0855199599
H    0.5294496026   0.0174388438  -0.4893867929
H    3.0351193740   0.3744970759  -0.8096682318
H    3.1424423762  -1.2609633405  -1.4052882783
H   -0.4128372506  -0.8584934410   1.6609504004
H   -0.1568499389  -2.4991802520   1.1098389677
H    5.3399693628  -0.5412776438  -0.6995615604
H    4.7956441730  -1.8583511029   0.3127342115
H   -2.4836083561  -1.9753241213   0.8353124533
H   -1.7646800229  -2.1850905614  -0.7406794175
H    4.2653678168  -0.2822564794   2.1478102147
H    5.9298197549  -0.1706462636   1.6444330214
H    3.7135067323   1.8074196833   0.8781666440
H    5.0461876668   2.0962052089   1.9838403759
H    5.3622581219   1.8773589440   0.2663301150
H   -3.6868648931   2.6998243979   0.3681160271
H   -2.9947141790   2.5807916498  -2.1537166997
*