! 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
O    0.6223012714  -1.9240148504  -0.6305687350
O   -2.9189839274   2.2378216582  -0.9834665047
O   -0.3243329586  -2.7731407303   1.2176828784
O   -0.1278817676   1.1068813128  -2.4089048147
N   -0.7734945023   0.3160590324  -0.3774441338
N    1.3496342862   1.2763274090  -0.7035813531
N    3.5382153627   1.5180540606  -0.6588344937
C   -0.3611626944  -0.3855661065   0.8344439852
C   -1.3425286229  -0.2369025179   1.9891045995
C   -2.0885727698  -0.0405373956  -0.9139393183
C   -0.0401393358  -1.8423387715   0.5074591858
C    0.0930875537   0.8911727755  -1.2363852037
C   -1.4861095731   1.1994735666   2.4650206347
C   -3.1303470563   0.9618139770  -0.5822812237
C    1.1850240039  -3.1784811819  -1.0548055815
C    2.6847937156  -3.1936451097  -0.8582986370
C   -4.3128714553   0.8725798396   0.0691890513
C    3.1601507663  -3.1085053778   0.5940792939
C    1.6364906934   1.9962786700   0.4355683991
C    2.5350964250   1.0216399001  -1.3211435324
C   -4.8703676658   2.1884172316   0.0730386570
C   -3.9799096466   2.9732872182  -0.5723272669
C    2.9874084968   2.1332113835   0.4371214000
C    3.1170547604  -1.7296609626   1.1731246541
C    2.5941299754  -1.3939040989   2.3477091236
H    0.5928372698   0.0226684443   1.1742537079
H   -2.3183277616  -0.6547187406   1.7337282677
H   -0.9633897583  -0.8429201395   2.8128934360
H   -2.4002468307  -1.0030268396  -0.5080566333
H   -2.0140270852  -0.1837141036  -1.9916885279
H   -0.5366518592   1.5919344668   2.8338260394
H   -1.8471715233   1.8698155056   1.6857979820
H   -2.1977139585   1.2510416536   3.2885375126
H    0.9414311473  -3.2655884052  -2.1128840874
H    0.7101461301  -4.0062370204  -0.5286133819
H    3.1446922610  -2.3949683312  -1.4478583601
H    3.0335845939  -4.1327065478  -1.2942299855
H   -4.7337235661  -0.0189384527   0.5057424868
H    4.2024412581  -3.4422885177   0.6138113357
H    2.6028191893  -3.8087259976   1.2221414488
H    0.8757555787   2.3793127519   1.0944612659
H    2.5974790623   0.4603622449  -2.2399036733
H   -5.8058675298   2.5030494785   0.5057078749
H   -3.9597564300   4.0242261467  -0.8108933302
H    3.5912913182   2.6514780447   1.1641777876
H    3.5916401985  -0.9561218257   0.5750619709
H    2.6425460288  -0.3752451781   2.7127125134
H    2.1112380926  -2.1199974721   2.9915876350
*