! 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    2.1653038453   1.7775369137  -0.3274323000
O    2.8610008180   0.3209064526  -0.2941326560
O    1.0482456333  -1.6148599720  -0.0542755390
O    2.5189299804   2.3396969043   0.9471923750
O    2.4925121309   2.4340761433  -1.5620881337
O   -1.3660103992   1.1549883726   3.6406496898
O   -4.9190092564  -1.0162950438   1.5935462500
O    0.1223191010   1.0281789509  -2.4597244527
N    0.5539533843   1.4730604190  -0.2533573034
N   -1.4691387811   0.5735258298  -0.9316146489
N   -1.3922703466   0.8796795776   1.3707205834
N   -3.1896949195  -0.2310528878   0.3209294263
C    2.6589186759  -0.5445555976  -1.3700431185
C    1.7105570450  -1.5615337767  -1.2212130685
C    3.4125994212  -0.4087244476  -2.5169828305
C    1.5190393817  -2.4328937957  -2.2894234444
C    3.2181560940  -1.2907868029  -3.5702711066
C    2.2668654975  -2.2904309464  -3.4509173665
C    0.1686544305  -2.7161460488   0.1722543809
C   -0.2253443422   1.0254983401  -1.3023683517
C   -2.0310438160   0.3993411040   0.3166720520
C   -0.2583240636  -2.7032857460   1.6173227889
C   -1.9700892697   0.7029493588   2.5565312849
C   -3.7579449554  -0.3931978629   1.5089094175
C   -3.1871365684   0.0603089081   2.6929584644
C   -0.0913642753   1.7824069822   3.5117175238
C   -5.5339263868  -1.5097393830   0.4050989797
H    4.1558429791   0.3741485527  -2.5842576001
H    0.7878571748  -3.2266378499  -2.2312445149
H    3.8060330138  -1.1926920101  -4.4719132496
H    2.1002091027  -2.9802601704  -4.2671932421
H    0.6807253747  -3.6558904944  -0.0532739475
H   -0.6997046784  -2.6444862310  -0.4899586782
H    0.1315558760   1.3793533986   0.6891106020
H   -2.0280856948   0.2330371712  -1.7034190666
H   -0.7923740761  -1.7926505108   1.8845987161
H   -0.9310152161  -3.5419542028   1.7934823970
H    0.5941210065  -2.8108414613   2.2875586819
H   -3.6602850390  -0.0811712879   3.6533398823
H    0.6571033280   1.0903677796   3.1240561204
H   -0.1406622651   2.6720936534   2.8843993498
H    0.1949093501   2.0758152747   4.5174056617
H   -5.7623357139  -0.7062426126  -0.2940695705
H   -4.9122091355  -2.2549396825  -0.0896464048
H   -6.4604067112  -1.9754263053   0.7287215340
*