! 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   -2.2920037292  -1.5235968959  -0.4766650711
O   -1.4904828551   1.2769585667  -0.6687733324
O   -2.9737641347  -2.7227815995  -0.0379779780
O   -2.0170545318  -1.3367991637  -1.8876610585
O    1.2128865546   3.5028275312  -1.5611088067
O   -1.4680624891  -1.6278244566   2.3821909009
O    2.9941209130  -0.8808293076  -1.9879470894
O    5.1308277494  -0.4138340880   1.9365160338
N   -0.7805776649  -1.4605845781   0.2246114301
N    0.7273917983  -1.2845201204   1.9856748349
N    2.9622392963  -0.8606256881   1.9706895784
N    1.8012968733  -1.0690978629  -0.0630026105
N    4.1097361309  -0.6410790863  -0.0816886688
C   -3.1460170249  -0.1331037494   0.1850954498
C   -2.6476539635   1.1625940177  -0.0142751624
C   -4.3285535431  -0.3499707068   0.8776251101
C   -3.3716565287   2.2357625939   0.4977008397
C   -0.8861327250   2.5570096889  -0.7931142248
C   -5.0434699670   0.7258931602   1.3737788752
C   -4.5583144355   2.0100616139   1.1783736374
C    0.4452227138   2.3320919205  -1.4946800568
C   -0.5810717703  -1.4769035777   1.5742696001
C    1.8672435731  -1.0650137069   1.2662026216
C    0.7784602227   4.4352073012  -2.5243868839
C    2.9534790226  -0.8673934596  -0.6797242010
C    4.0479497424  -0.6426047149   1.2377054427
C    1.8051406358  -1.1891104998  -2.7171520146
C    6.3531416809  -0.1468039900   1.2484630476
H   -4.6915827859  -1.3561516047   1.0323957654
H   -3.0236987479   3.2514985997   0.3714816454
H    0.0256768093  -1.2793620899  -0.3838269713
H   -0.7167686285   3.0011386714   0.1928731835
H   -1.5343519051   3.2241726500  -1.3694058511
H   -5.9662855206   0.5599514110   1.9113920291
H   -5.1069017550   2.8591710152   1.5641540063
H    1.0269967112   1.6080966121  -0.9196033105
H    0.2715071784   1.9107494803  -2.4944899400
H    0.8474162478  -1.2828302634   2.9910537658
H   -0.1646161739   4.9224762678  -2.2556686815
H    1.5426059286   5.2083516044  -2.6013289034
H    0.6560641679   3.9766575362  -3.5124105244
H    1.0242338384  -0.4463011088  -2.5526148257
H    1.4295530734  -2.1812403472  -2.4674874786
H    2.0912804630  -1.1693390266  -3.7647727367
H    6.6606692458  -0.9939533241   0.6364234826
H    7.0927553563   0.0245749871   2.0255545983
H    6.2732420797   0.7418995216   0.6232543018
*