! 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   -4.3582608793  -0.2397163527   0.0741791270
S   -0.9869507773  -1.0619815673  -0.5535311933
O   -5.6256712905   0.4726176760  -0.0680151927
O   -4.1977593858  -1.4883495024  -0.6581956232
O   -1.6703867695  -1.8071292074   0.4761067061
O   -0.7424391889  -1.6474132355  -1.8540096119
O   -0.2740998330   0.4663658657   1.8250596243
O    4.2926412911  -1.4079073685  -2.0448791009
O    6.4945421245   0.8121315015   1.3864183486
N   -0.9201186141   1.3843926839  -1.3600185370
N    0.5107025669  -0.6215416808  -0.0023455492
N    1.9558054960   0.4474447370   1.4658269445
N    3.1071841177  -0.4878797680  -0.3239452568
N    4.2204532746   0.6325307226   1.4265825205
C   -3.0815915080   0.8879523165  -0.4931316112
C   -4.0609987472  -0.4480445992   1.8300886856
C   -1.7683450091   0.5516334713  -0.8053740736
C   -3.4756352820   2.1957262489  -0.7464048854
C   -4.8372247828  -1.6412479663   2.3538729787
C   -2.5748889258   3.0824590465  -1.3069311800
C   -1.3070718504   2.6248787265  -1.6186805613
C    0.6643686218   0.1155675205   1.1414818532
C    3.1423721466   0.1779319751   0.8174069620
C    4.2749051044  -0.7371256454  -0.9088719925
C    5.3774642305   0.3838423171   0.8295043735
C    5.4778589991  -0.3171544567  -0.3671349211
C    3.0614253515  -1.8656715604  -2.5982133355
C    6.4201443308   1.5374870277   2.6106932827
H   -4.3852461183   0.4874066040   2.2873579685
H   -2.9919373625  -0.5576933151   1.9947543555
H   -4.4801377514   2.5208884335  -0.5145238753
H   -4.6905566690  -1.6990277703   3.4316325220
H   -4.4831795858  -2.5743843463   1.9198246622
H   -5.9073862662  -1.5502757039   2.1716537343
H   -2.8582493600   4.1045306651  -1.5119001469
H    1.3393351671  -0.7818208497  -0.5910189812
H   -0.5765367530   3.2734624667  -2.0843278730
H    2.0476022621   0.9822751884   2.3196713572
H    6.4272146925  -0.5206054592  -0.8406739368
H    2.4006002978  -1.0372088042  -2.8573091015
H    2.5490675778  -2.5561740805  -1.9270358373
H    3.3277861535  -2.3971090915  -3.5079470565
H    5.8522637707   2.4612492251   2.4986651369
H    7.4474773160   1.7789764635   2.8706873290
H    5.9797025920   0.9398090262   3.4088707031
*