! 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    1.8280516516   0.1313496321   1.5984517590
O    2.1705388941  -0.3364971969   2.9249870692
O    1.8688953014   1.5530321775   1.3056502213
O    2.7911655220   1.8566611844  -1.8807731642
O    0.8928828328   0.7314235173  -1.5123978987
O   -2.8250864827   2.4061014960  -0.3837677354
O    0.5597573734  -2.5334817617   1.5867453090
N    0.2647160139  -0.3073322733   1.2515985238
N   -1.4169502791  -1.8290454259   0.7556227386
N   -3.4722452593  -1.5031902334  -0.1487708218
N   -2.0508185047   0.3397179016   0.2096172506
N   -4.1839129217   0.6895481157  -0.7152919725
N   -5.5389240510  -1.0994510136  -1.0702688667
C    2.8481561955  -0.7170694293   0.4234442828
C    2.9639567382  -0.2434014300  -0.8848228605
C    3.6095341594  -1.7859912863   0.8680563730
C    3.8620286109  -0.8633804496  -1.7412368888
C    4.4864402552  -2.4086191220  -0.0077933271
C    4.6128552847  -1.9473369386  -1.3071013676
C    2.0911457704   0.8341704012  -1.4386393870
C   -0.1424640132  -1.6121119280   1.2265544714
C   -2.3489242661  -0.9531150150   0.2516010268
C   -4.3735267703  -0.6378679891  -0.6344170135
C   -3.0170602064   1.1069284310  -0.2867523572
C   -1.5748837082   2.9932916224   0.0163377529
C    2.0631829859   2.9315357969  -2.4890185655
C   -1.4701899742   3.1869665382   1.5104564072
C   -5.9494388231  -2.4813313023  -1.1146359323
H    3.5348792672  -2.1349689104   1.8873505814
H   -0.3641688545   0.3908599984   0.8251223800
H    3.9671574095  -0.5129080271  -2.7591581091
H    5.0745641974  -3.2480937819   0.3350365771
H    5.3005537582  -2.4269406756  -1.9896906578
H   -0.7451428082   2.4075887200  -0.3793863376
H   -1.5642967809   3.9575386351  -0.4885720143
H   -6.1794237218  -0.4125016098  -1.4347724380
H    1.5101175326   2.5897670761  -3.3627339893
H    1.3774180220   3.3915929303  -1.7777893364
H    2.8094896557   3.6588557016  -2.7926031690
H   -1.4569443680   2.2466698388   2.0597547753
H   -0.5418197334   3.7147980644   1.7304694305
H   -2.2934415702   3.7940934617   1.8870390936
H   -5.1901040787  -3.1162864114  -0.6732270548
H   -6.1114518023  -2.8015648717  -2.1434470171
H   -6.8780775268  -2.6198946064  -0.5631945454
H   -1.6990995527  -2.8005905812   0.7599729673
*