! 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 "1-OCTANOL"
end
*xyz 0 1
O   -0.3496134900  -2.5383571745  -0.7265205641
O    2.4742532189   2.9316273950  -0.1014159548
O    0.3730642462   3.6299412956   0.2131637973
N   -0.6947054739  -0.3322721950  -0.3163618256
N    1.4414309618  -1.1458456000  -0.7794873344
N   -1.4666765558   1.6706859690   0.1250744620
N    0.8922135502   1.4125937163  -0.2100622046
C    3.5095268055  -2.2148623898   0.0385710414
C    2.4569901501  -2.1391619427  -1.0609813097
C   -2.0855394018  -0.4513819526  -0.1554443522
C    2.9798560337  -2.5989327721   1.4158226722
C   -2.5567548286   0.8300251959   0.1235497324
C   -0.3394913567   0.9908958485  -0.1334453865
C    0.1551992481  -1.4364227989  -0.6238791404
C   -2.9693744239  -1.5186118307  -0.2207503342
C   -3.8926567103   1.1040683842   0.3445644316
C    2.3354518193  -3.9764974033   1.4730783516
C   -4.3150938935  -1.2493293145   0.0012471710
C   -4.7739579012   0.0351434277   0.2790723550
C    1.1632562623   2.7279984673  -0.0137050652
C    2.9384625269   4.2637275552   0.0825601755
H    4.0256291421  -1.2520856090   0.1037810716
H    4.2643417917  -2.9399520042  -0.2806866896
H    1.9776306582  -3.1040388613  -1.2123151055
H    2.9417106203  -1.8807442361  -2.0052239928
H    3.8140597762  -2.5642161257   2.1215364075
H    2.2681805112  -1.8444512532   1.7632414865
H    1.7232775166  -0.1745414828  -0.6520272462
H   -2.6468636159  -2.5235927620  -0.4325455559
H   -4.2307723884   2.1087345793   0.5594934098
H    1.4260457763  -4.0324367843   0.8732774373
H    3.0171869176  -4.7499632163   1.1119694899
H    2.0600531487  -4.2366902076   2.4963307251
H   -5.0210841904  -2.0676636923  -0.0445427880
H   -5.8291885409   0.2035864945   0.4469569983
H    2.6857469540   4.6506189020   1.0702210820
H    4.0200657498   4.2175129877  -0.0119647773
H    2.5460222171   4.9397524475  -0.6776214801
H   -1.4609812469   2.6673890916   0.2952760380
*