! 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   -1.1496250499  -0.9154583089  -0.5436107683
O    1.8968488363  -0.8907585240  -0.4424176689
O   -3.1169532963   0.0899375578  -0.1905194015
O   -0.8103884171   1.8784444944  -1.3782293569
N    0.1309174817   1.2204898775   0.5683282097
N    1.4158465485   2.2446634139  -1.1116152549
N    3.0988596739   2.4992718970  -2.5066393176
C   -1.1756091705   0.7926730545   1.0633335598
C   -1.9898850516   1.9554939443   1.6171721937
C    1.3142624610   0.7188765613   1.2661920479
C   -1.9357120883  -0.0262162907   0.0237364036
C    0.1600668863   1.7705696003  -0.6552659822
C   -1.2863298364   2.6502621142   2.7721731694
C    1.6443901679  -0.6706237661   0.8667873078
C   -1.6774360072  -1.7795227721  -1.5592074907
C   -2.5738334682  -2.8838769733  -1.0390157496
C    1.7345907263  -1.8302933073   1.5583860913
C   -1.9586851132  -3.7839836419   0.0364488771
C    2.2817135883   3.1322217418  -0.5129393270
C    1.9587614367   1.9057593118  -2.3119293764
C    2.0556362908  -2.8418599623   0.6009266009
C    2.1320235725  -2.2128686171  -0.5932518917
C    3.3047196883   3.2756128368  -1.3942224499
C   -1.7077877192  -3.0870770321   1.3429012253
C   -2.6236268442  -2.9104910210   2.2884188768
H   -0.9762521597   0.0973370731   1.8868935058
H   -2.2131457993   2.6719393637   0.8244161138
H   -2.9477621371   1.5658051746   1.9639907258
H    1.1196346954   0.7453220453   2.3369967625
H    2.1605989896   1.3840246952   1.1059971305
H   -1.0872353229   1.9590403909   3.5933159131
H   -0.3373728712   3.0957364375   2.4711238196
H   -1.9071398032   3.4545899444   3.1659976000
H   -0.7905665540  -2.2030354435  -2.0297593525
H   -2.2012964608  -1.1856834344  -2.3113238710
H   -2.8176671409  -3.4983122352  -1.9099332013
H   -3.5188041393  -2.4778361224  -0.6758794726
H    1.5810416588  -1.9523811439   2.6188174216
H   -1.0260108915  -4.2139673713  -0.3380768029
H   -2.6455578218  -4.6181970319   0.1968281252
H    2.0797847966   3.6009590341   0.4352783929
H    1.4812995495   1.2108655953  -2.9844097812
H    2.2008454464  -3.8940963130   0.7825566269
H    2.3440619360  -2.5558476692  -1.5929832594
H    4.1758456299   3.9018710033  -1.2902609084
H   -0.7101085391  -2.6919960164   1.4996551472
H   -2.3948413295  -2.3818512594   3.2053683909
H   -3.6367129106  -3.2846956599   2.1859934752
*