! 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   -1.5541983621   2.0292870636  -0.2554772544
S    2.2455142166  -1.5405718781   1.3369007700
O   -2.3998387658   2.6381993841  -1.2594589739
O   -1.7385583286   2.3476200046   1.1465136702
O   -0.8870323210   4.9891786764  -0.9321047090
O    1.6247402733  -1.8848066105   0.0631462000
O    1.4104262567  -1.2720712258   2.5013958514
O   -0.5174022680   4.7487984386  -3.1293742535
O   -1.3484584841   0.2005697815  -2.5595718492
O   -0.2756512795  -5.6777820697   0.5827150596
O   -1.4759855422  -2.0821064777   3.2599876465
N    3.1965115365  -0.2209102005   1.0951149750
N   -1.7286573141   0.3770885148  -0.3238817608
N   -1.4015609668  -1.6915082088  -1.3290750405
N   -0.8874109714  -3.6988233015  -0.3863583014
N   -1.4841930859  -1.8731396561   0.9838991745
C    0.1511551350   2.2600513279  -0.7143254310
C    2.3885461622   1.3791282302  -0.6549685119
C    3.4144817774   0.3651606223  -0.2086421887
C    1.0662478838   1.3366215733  -0.2371473210
C    0.5345747173   3.2818470815  -1.5748681229
C    2.7634467807   2.3683957612  -1.5580403009
C    1.8536798952   3.3095114297  -2.0086407003
C   -0.3618580864   4.3981303171  -1.9871524102
C    3.3529911355  -2.8527966086   1.7656704539
C   -1.4824511505  -0.3298632744  -1.4767975855
C   -1.2458642313  -2.4464574051  -0.1824869207
C   -1.8204713994   6.0487479910  -1.1645604740
C   -0.6705699821  -4.4199037556   0.7036806264
C   -1.2626276514  -2.6092160199   2.0676226618
C   -0.8333529285  -3.9226136741   1.9905649659
C   -0.0611932506  -6.2149728879  -0.7193734519
C   -1.8404634301  -0.7075107074   3.3497763479
H    4.3961550263   0.8379028271  -0.1929312044
H    3.4840559922  -0.4279666352  -0.9533870147
H    0.7377871969   0.5746589863   0.4547015293
H    3.7870646053   2.4166175489  -1.9071530735
H    2.1804416384   4.0888635973  -2.6837009898
H    3.2207811806   0.4145287896   1.8836167635
H   -1.7548412159  -0.1646898697   0.5559330418
H    2.7563576089  -3.7500413816   1.9278892462
H    3.8877019111  -2.5958935157   2.6767922755
H    4.0559560299  -3.0174105865   0.9528356445
H   -2.6734478201   5.7022331111  -1.7464634416
H   -1.3456346161   6.8866997149  -1.6729413691
H   -2.1572101849   6.3669564143  -0.1830773299
H   -0.6468878669  -4.5216913362   2.8695288609
H   -0.9768726557  -6.2241125176  -1.3096260158
H    0.2712132010  -7.2373952503  -0.5627547408
H    0.7105344955  -5.6679634543  -1.2602152312
H   -1.0687922123  -0.0597637108   2.9339404852
H   -2.7953520940  -0.5087425949   2.8627322861
H   -1.9384029202  -0.4974180008   4.4111128698
H   -1.2120020199  -2.1852100029  -2.1914588108
*