! 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    1.9585277641   1.8293785767   0.2444987807
O   -1.6250550948  -0.5113551566  -1.9972683121
O    0.1721205862   0.2184365883   1.5140721126
O    4.0830635706  -2.1603930492  -0.3624003856
O   -5.4615879182  -2.5012803628  -0.7235964888
O    5.1989014033   0.6654787579   3.1501704642
O   -4.0325165690   1.3805433147   1.3859564923
O   -0.2252067924  -1.5343156902   0.1967508114
N    2.9886674858  -0.1744621867  -0.0988714944
N   -3.5123941029  -1.5041305005  -1.3745091396
N    3.5510577999   1.2641958982   1.6864104585
N   -2.7914227356   0.4706574061  -0.3012039835
C    0.1605641313   0.5891799020  -0.7979422870
C    1.1327418577   1.5900762491  -0.8241679375
C   -0.6728162603   0.4710918609  -1.9114492906
C    1.2793689814   2.4276256028  -1.9153983773
C   -0.5517464982   1.3135240913  -3.0008980721
C    0.4322810867   2.2877334565  -3.0011369666
C    0.0160283499  -0.3620219968   0.3361460684
C    2.8708291206   0.9169010335   0.6174544180
C   -2.6868916344  -0.5019526719  -1.1742068383
C    3.9126827590  -1.0366713680   0.3105528714
C   -4.5797563495  -1.5264172834  -0.5874857670
C    4.4713570859   0.3942146744   2.0809374728
C   -3.8641178660   0.4322394638   0.4809916323
C    4.7109145212  -0.8051855276   1.4204150981
C   -4.8227621940  -0.5647319833   0.3860927164
C    3.2568739452  -2.4091671732  -1.4964459242
C   -5.2340513741  -3.4994269775  -1.7132895989
C    4.9500545285   1.8757641659   3.8594420527
C   -3.0519581524   2.4089041498   1.4881057106
H    2.0522067293   3.1845278462  -1.9074876629
H   -1.2224651391   1.2003299496  -3.8420745521
H    0.5393586165   2.9438198624  -3.8540219922
H    5.4624213144  -1.5077740629   1.7500245134
H   -5.6949792054  -0.5925462137   1.0228719159
H    0.0955102921  -0.4429132977   2.2199000526
H    3.5657221573  -3.3798150775  -1.8761111216
H    2.2009881498  -2.4462549506  -1.2273424495
H    3.3998875350  -1.6578987360  -2.2735519340
H   -5.1982531137  -3.0745521096  -2.7166452284
H   -4.3135266935  -4.0528586764  -1.5261868809
H   -6.0796036749  -4.1791217832  -1.6438011602
H    3.9329906255   1.9126387061   4.2503880012
H    5.6521134809   1.8786299750   4.6892967514
H    5.1262492479   2.7535071173   3.2375682189
H   -3.3858058148   3.0533334969   2.2974668696
H   -2.0679458659   2.0074111170   1.7297446454
H   -2.9817794831   2.9932751839   0.5702859151
*