! 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
Cl  -5.8790534689   2.1678171031  -2.0906542960
O    3.0438006910   1.5305128024   0.2086522591
O    1.2805228717  -1.6243836565   2.2140866450
N    2.2841321551  -0.5910722329   0.4603164106
N    1.6079024619  -2.8344446381   0.3230487864
N    2.1275347453  -4.7879341527  -0.5460941013
C    2.5249133624   0.6762700593   1.2056395141
C    2.6730866223  -0.4481957217  -0.9663377905
C    2.6365876969   1.0752671901  -1.0605096634
C    1.2546693995   1.2803630338   1.8197961176
C    3.6004836599   0.5013789201   2.2659144480
C    4.0904402235  -0.9499449423  -1.2241805194
C    1.6880444688  -1.0330725017  -1.9680813965
C    0.0347356927   1.3800013480   0.9137462491
C    1.7149636235  -1.6263944640   1.0790005739
C   -1.2069151721   1.8250347719   1.6893268880
C   -2.4039482963   1.9252148410   0.7890668804
C    0.4246843650  -3.4060801737  -0.0741412733
C    2.5970168258  -3.7151733069   0.0260064804
C   -3.1758388023   0.8016652516   0.5024163614
C   -2.7338027282   3.1255420431   0.1656780124
C    0.7730488896  -4.5995399353  -0.6244933724
C   -4.2446398187   0.8653804236  -0.3789806380
C   -3.7993064041   3.2112058435  -0.7186792891
C   -4.5459349240   2.0749248803  -0.9847961382
H    3.3309142809   1.4536290808  -1.8108887941
H    1.6324645055   1.4284867545  -1.3190361354
H    1.5328034963   2.2819414852   2.1604672519
H    0.9935099006   0.7221039981   2.7179778211
H    3.8364160115   1.4671226767   2.7141376158
H    4.5138485843   0.0931131992   1.8331421719
H    3.2711741092  -0.1595618805   3.0645094705
H    4.3816637697  -0.7026487608  -2.2454779675
H    4.1725284848  -2.0297743995  -1.1214885102
H    4.8131441796  -0.4892583815  -0.5505222102
H    0.6535451641  -0.8220509523  -1.6944954659
H    1.8701180956  -0.5624694982  -2.9356036206
H    1.8025643219  -2.1048691138  -2.1151508527
H    0.2119175155   2.0897580492   0.1025332485
H   -0.1809631970   0.4169705969   0.4409552772
H   -1.0141106383   2.7905946854   2.1630772687
H   -1.4024417872   1.1121071550   2.4942967037
H   -0.5264357250  -2.9153205932   0.0473491636
H    3.6257237372  -3.5419143321   0.2977233620
H   -2.9445528345  -0.1454367856   0.9753015288
H   -2.1514915802   4.0156113623   0.3710887353
H    0.1206647076  -5.3320861958  -1.0714947704
H   -4.8331275321  -0.0178779737  -0.5869588782
H   -4.0406999163   4.1535387544  -1.1913585477
*