! 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   -2.5120008725   0.8034099392  -1.0916275226
O    4.5754209595  -0.5603438211  -0.8395670534
O   -2.9078343001   0.5264517199  -2.4546617698
O   -3.0562270587   1.9570653087  -0.4004852444
O    1.2470716388   2.4539844198  -0.0626090876
O   -0.3177398179  -1.0017253640  -1.8599546387
O   -3.1037561621   1.0344331925   2.9179838855
O   -1.1273769231   1.0470775957   1.8701733427
N    3.1707837208   1.1727198860  -0.3069572852
N    1.3268881554   0.3195465133  -1.0201789062
N   -0.8599471093   1.0510658302  -1.0525343740
N    2.2955044670  -0.6245006757  -1.2762587560
C   -2.8103340341  -0.6426991581  -0.1118846094
C    3.3686299337  -0.0726240346  -0.8348035036
C   -2.7573890473  -0.5833830821   1.2824580114
C    1.8420830625   1.4514324789  -0.4129159835
C    0.0112422187   0.0416807922  -1.3545869539
C    4.7491881420  -1.8969333892  -1.3564069629
C   -3.2182725549  -1.7934749156  -0.7667099043
C    6.2064470591  -2.2636793090  -1.2237240006
C    4.1778621228   2.0398112349   0.2662444803
C   -3.1230028455  -1.7080382232   2.0083600863
C   -3.5628303364  -2.9136469337  -0.0253308349
C   -3.5153236019  -2.8698266352   1.3573377738
C   -2.2343581861   0.5981873997   2.0310069140
C    6.7085607889  -2.2921708617   0.2117557811
C   -2.6940926567   2.1219220116   3.7568787627
H   -0.5310556271   1.8625882374  -0.5251503054
H    4.4308484651  -1.9182959887  -2.4003280233
H    4.1167762114  -2.5814822719  -0.7861768558
H   -3.2783743681  -1.8268842283  -1.8444329741
H    6.3121450873  -3.2537959222  -1.6726702391
H    6.8131155256  -1.5869758433  -1.8303454288
H    3.7043945727   2.9711273598   0.5608151754
H    4.6231766469   1.5806965608   1.1453863013
H    4.9508571136   2.2584638261  -0.4658321769
H   -3.0884565476  -1.6875377858   3.0891416768
H   -3.8743237217  -3.8143078439  -0.5351822272
H   -3.7882508756  -3.7395189583   1.9387203941
H    6.6814184880  -1.3061987268   0.6760708326
H    6.1109363064  -2.9670849441   0.8270604824
H    7.7408844479  -2.6395723621   0.2501765066
H   -1.8344510320   1.8467475964   4.3663784911
H   -3.5413398173   2.3342850381   4.4008851073
H   -2.4577798968   3.0058060131   3.1660034913
*