! 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    0.2409505295  -0.7569044144   0.7997472733
O   -3.4476067676   0.1101759873   0.1293931601
O   -1.3420383360  -0.5657680674   2.3646607695
O    0.5040753592   1.0039498302  -2.0778025158
N   -0.4844503690   1.6963342115  -0.1443061017
N    1.8504604109   1.6771730251  -0.3866508429
N    4.0111166186   1.4277333574  -0.0526628093
C   -0.4493864055   1.4259066886   1.2957012849
C   -1.4438557524   2.2606237284   2.0905235811
C   -1.7975637339   1.6391258629  -0.7898153691
C   -0.6015073587  -0.0752237265   1.5537383314
C    0.5774677022   1.4123600025  -0.9419190829
C   -1.2274497581   3.7549774549   1.9169383127
C   -2.4427349493   0.2961144809  -0.7596400896
C    0.2079846218  -2.1894841621   0.8463126874
C    1.0861021069  -2.7002577142  -0.2742758202
C   -2.2189840872  -0.8577354542  -1.4370589901
C    1.0711683519  -4.2198425743  -0.3266129561
C    2.2561806574   2.7618014041   0.3608670997
C    2.9587253332   0.9174501356  -0.6141978667
C   -3.1423390682  -1.8143493530  -0.9215089736
C   -3.8578304608  -1.1673066183   0.0277537923
C    3.5886875476   2.5852216593   0.5500595781
C    1.8915316398  -4.8293138087  -1.4196452581
C    2.6028113643  -4.1826341820  -2.3357244104
H    0.5444212370   1.6776694338   1.6731826816
H   -2.4731040327   1.9925160937   1.8488122229
H   -1.3107206584   2.0009697397   3.1416395194
H   -1.6814535313   1.9748996187  -1.8179027709
H   -2.4469571496   2.3695675028  -0.3070639079
H   -0.2270890346   4.0532048438   2.2359945419
H   -1.3589901193   4.0838370038   0.8849745703
H   -1.9395071043   4.3123004657   2.5258714368
H   -0.8210682442  -2.5356983849   0.7267749843
H    0.5696675858  -2.5294452754   1.8200941988
H    2.1103204058  -2.3460016905  -0.1271444183
H    0.7332523256  -2.2890449265  -1.2243859965
H   -1.4796250438  -1.0092814417  -2.2063529719
H    0.0414302331  -4.5802556851  -0.4323695930
H    1.4158575921  -4.6291906491   0.6296546789
H    1.5907457763   3.5597967306   0.6429853508
H    2.9192612195  -0.0004663718  -1.1792961754
H   -3.2554362540  -2.8438494205  -1.2205940630
H   -4.6612539575  -1.4728392946   0.6787308999
H    4.2696087044   3.2324757705   1.0797550053
H    1.8834225731  -5.9152508669  -1.4420756201
H    3.1616582817  -4.7235807313  -3.0888660975
H    2.6624113803  -3.1019080876  -2.3839138422
*