! 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   -1.8605475363   2.0154337225   0.0808489269
O   -3.9981135092  -1.2409523687  -0.5455686414
O   -2.8550572356   2.2196275384   1.1085123851
O   -1.3405740876   3.1557272345  -0.6425662699
O   -1.5042201869  -0.5702558958   1.4906847170
O    5.2764833764  -0.9393951556   1.8821784261
O    3.4937784894   2.9093184277  -0.0004775015
N   -2.5068329870   0.9138842082  -0.9543774817
N   -0.4933631189   1.3030223318   0.6914256408
N    0.7519841372  -0.4641093265   1.5314993818
N    3.0077657546  -0.7126550526   1.7050525793
N    2.1124863694   1.2466967559   0.7434762797
C   -2.9052833993  -3.3141128559  -0.4247202623
C   -4.1719734220  -4.1157970609  -0.2180881775
C   -3.4277270791  -3.6319650225   0.9607155084
C   -3.0296212302  -1.9169018687  -0.8743575601
C   -1.9503431889  -1.3329212999  -1.7107267087
C   -1.7039635749   0.0546323209  -1.7245678525
C   -1.1597229918  -2.1565567284  -2.5126876664
C   -0.6613799602   0.5647779940  -2.4891710712
C   -0.1340892047  -1.6434012570  -3.2856591649
C    0.1222590650  -0.2814130880  -3.2561976763
C   -0.4907469865   0.0527203961   1.2548556196
C    2.0108009866   0.0572748984   1.3116386079
C    4.2265678986  -0.2265358565   1.5124300128
C    3.3406236106   1.7214001292   0.5588213557
C    4.4683462453   1.0143937831   0.9344567166
C    5.0746106637  -2.2208314811   2.4751537521
C    2.3358182815   3.6360520329  -0.4065252597
H   -2.0280175592  -3.8639362880  -0.7313284846
H   -5.1059832070  -3.6326640636  -0.4733867165
H   -4.1157715748  -5.1647006199  -0.4754084565
H   -2.8426528910  -4.3389753174   1.5327987643
H   -3.8371591504  -2.8094396792   1.5317168569
H   -1.3557345515  -3.2190809496  -2.5487787258
H   -0.4703821474   1.6284438799  -2.5156827266
H   -3.3350200774   0.4495726790  -0.5745829039
H    0.4597500354  -2.3019279427  -3.9036818383
H    0.9251954638   0.1357941634  -3.8483691522
H    0.7343594961  -1.3794730547   1.9616406878
H    5.4666732046   1.3988802969   0.7866378514
H    6.0685300914  -2.5998806924   2.6951917783
H    4.5734371008  -2.9056389352   1.7920936825
H    4.5048858637  -2.1518688313   3.4010254197
H    1.6769061141   3.8502079295   0.4349442541
H    1.7861486567   3.1093278350  -1.1873220200
H    2.7040927016   4.5743952968  -0.8109193999
H    0.4245837394   1.7280515677   0.4874282693
*