! 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
S   -0.5420094654   1.8632519427   1.3091091606
S    4.9952979611  -0.1750586127  -0.6828429819
O   -1.7485739338   2.5695667514   0.9206687264
O    0.0866043983   2.1547833728   2.5772673620
O   -1.6642097098   3.1559542773  -2.2525022661
O    6.0154300628  -1.0300082690  -0.0922010916
O    5.1501495312   0.2757237101  -2.0604465992
O   -1.7313072878   0.9951935822  -1.6737569891
O    1.0535245050  -0.5709510455   1.8395722544
O   -3.4109094688  -5.5362221991   0.6474464174
O   -4.9788682614  -1.1953632684   0.1676882447
N    4.8385483628   1.1272215494   0.3319735007
N   -0.9766939082   0.2617837604   1.2548047002
N   -0.6120697888  -2.0251914063   1.3937585322
N   -2.0084885095  -3.7760809977   1.0229732144
N   -2.8058059997  -1.5704369537   0.7690620989
C    0.6630957673   2.0662549998   0.0229592078
C    2.9610282847   2.3827672892  -0.5977213396
C    4.4143437132   2.4094821200  -0.2146876892
C    1.9963877567   2.1446821083   0.3774378954
C    0.2527641143   2.2410465846  -1.3002654508
C    2.5590830293   2.5625047947  -1.9114443260
C    1.2155829817   2.5072303086  -2.2593180577
C   -1.1629987594   2.0541621109  -1.7390448801
C    3.4368097392  -1.0095536368  -0.5610238365
C   -0.1009409844  -0.7551966670   1.5211877202
C   -1.8707544424  -2.4634879018   1.0440839666
C   -3.0105088524   3.1011496228  -2.7322630057
C   -3.2071884148  -4.2325963339   0.6907768225
C   -4.0054557722  -2.0425047209   0.4423160323
C   -4.2761986057  -3.3993795052   0.3821886107
C   -2.3335375558  -6.4120628288   0.9661803166
C   -4.7121426229   0.2043620160   0.2088238302
H    4.5713284667   3.1378913663   0.5808317233
H    5.0245029566   2.7289117708  -1.0625161046
H    2.2985305609   2.0193902743   1.4082823167
H    3.2968564198   2.7484457147  -2.6812231055
H    0.9268781769   2.6483807021  -3.2924685051
H    5.6227440110   1.1830667947   0.9717503524
H   -1.9201330369   0.0132723510   0.9252395857
H    3.5098783782  -1.9224466382  -1.1517515959
H    2.6422678335  -0.3865298727  -0.9637081886
H    3.2347979155  -1.2533782080   0.4778150266
H   -3.2272579866   4.0911854281  -3.1222861725
H   -3.7052649831   2.8738122246  -1.9234375110
H   -3.1225667734   2.3652156386  -3.5278185013
H   -5.2499859545  -3.7825553301   0.1141901947
H   -2.7311739414  -7.4176546949   0.8563019221
H   -1.9898277719  -6.2730603719   1.9914142954
H   -1.4919309516  -6.2833497867   0.2853729392
H   -3.9508639816   0.4865021955  -0.5177228552
H   -5.6488354341   0.6894041522  -0.0535804436
H   -4.4148290657   0.5306422565   1.2063363296
H    0.0527242220  -2.7613668286   1.5920805761
*