! 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    2.1946053003  -2.6168547924  -1.6079653288
O    1.6286839381   0.3936166157   2.1295905013
O    0.7231489451   0.8706723532  -0.4093384546
O   -0.0032561220  -1.0376676679  -1.3351910825
O   -0.7606897033  -4.7734407714  -4.2575253469
O   -1.6929760295   3.0832567200   3.5214167879
O   -0.8051596081  -5.4279390887   0.3459061071
O   -2.6890662155  -1.0404743394   1.6389178872
N   -0.4281891179   1.4536364959  -0.8988863660
N    0.7601433960  -3.6941292804  -2.9376867324
N   -0.0037296655   1.7060097515   2.8398963091
N    0.7406917006  -4.0482881472  -0.6054964010
N   -0.5071214952  -0.4010267243   1.9032750674
C    1.8224658477  -1.0907845687   0.1980062271
C   -0.4187024561   2.7257250561  -0.8026133640
C    0.6947811612   3.5739432140  -0.3293520751
C   -1.6879057883   3.3688316282  -1.2057444345
C    2.5146692159  -2.1757750451  -0.3476671025
C    2.1886621616  -0.6719351105   1.4832332900
C    3.5621170377  -2.7846994365   0.3135649061
C    3.2206578807  -1.2932225305   2.1664941462
C    3.9161852060  -2.3319484645   1.5724956559
C    0.7379202665  -0.4608600740  -0.5927603381
C    1.9957204830   3.4204176998  -0.8059607379
C   -2.9067237780   2.7264555961  -0.9826156516
C    0.4223804515   4.5743643398   0.6026173289
C   -1.6799869816   4.6115736436  -1.8373406308
C    3.0049914727   4.2547971379  -0.3512451984
C   -4.0920370484   3.3159929300  -1.3902898859
C    1.4371025162   5.3963810453   1.0667703244
C   -2.8672893659   5.1941637823  -2.2532926301
C    2.7307864137   5.2381953399   0.5898219491
C   -4.0755157440   4.5488371557  -2.0296765020
C    1.1787173199  -3.4946338475  -1.7091603999
C    0.3047516553   0.5549764645   2.2883128383
C   -0.2689807750  -4.5217399207  -3.0559960843
C   -1.3007970800   1.9480341739   2.9671973621
C   -0.2944133004  -4.8651212560  -0.7388317360
C   -1.8043903241  -0.1370543174   2.0221846948
C   -0.8713673755  -5.1451416679  -1.9679383166
C   -2.2793840106   1.0579183298   2.5436703433
C   -0.1857297093  -4.1188608005  -5.3836523152
C   -0.7133850723   3.9265463817   4.1194294010
C   -0.1133431919  -5.2643508842   1.5809119668
C   -2.2302933013  -2.3286220586   1.2354304259
H    4.0881164066  -3.6067819386  -0.1527253139
H    3.4825182684  -0.9486329898   3.1579928390
H    4.7309262577  -2.8034629720   2.1047760922
H    2.2240881501   2.6706160008  -1.5512729491
H   -2.9263432989   1.7696952860  -0.4773274631
H   -0.5871973266   4.7121208359   0.9699450719
H   -0.7471671659   5.1279455710  -2.0219566664
H    4.0098481652   4.1364413447  -0.7350252549
H   -5.0319693307   2.8134645675  -1.2032887562
H    1.2152409244   6.1658972084   1.7946836549
H   -2.8469880704   6.1535267440  -2.7531513434
H    3.5226937352   5.8851109710   0.9445431403
H   -5.0023872418   5.0077995050  -2.3483303696
H   -1.7170233464  -5.8085464895  -2.0768955123
H   -3.3346774797   1.2666045148   2.6422835534
H   -0.2689517980  -3.0345324793  -5.3068300694
H   -0.7555571231  -4.4607290313  -6.2440516822
H    0.8620281525  -4.3882025486  -5.5187271999
H   -1.2534303114   4.8017924253   4.4717426832
H    0.0543000979   4.2364593888   3.4117390303
H   -0.2328750387   3.4375584041   4.9681524145
H    0.8433274288  -5.7890509670   1.5686356586
H   -0.7536942456  -5.7068624916   2.3398416316
H    0.0690476774  -4.2178512041   1.8218949586
H   -3.1172145994  -2.8707184154   0.9174753800
H   -1.7711998323  -2.8552370756   2.0725028921
H   -1.5263668044  -2.2669322211   0.4077889678
*