! 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 4
end
%cpcm
    smd    true
    smdsolvent "1-OCTANOL"
end
*xyz 0 1
Cl  -5.0413200360  -0.2715014778   1.1796730359
S   -1.9864460963  -1.5951110188  -0.1730347170
O   -1.6674541475  -1.8208199311  -1.5666109165
O   -2.9126630785  -2.4559815424   0.5166742150
O   -1.2450844546  -1.1146819276   2.6664654181
O    3.1436264852  -1.3059405285  -1.7950984660
O    5.4423597537  -0.1370442698   2.0661389857
N   -1.8109585792   1.1193634153  -0.3454854771
N   -0.5838467401   1.0856562342  -0.8425692257
N   -3.7236368292   1.9005775444   0.4689179751
N   -0.5057284292  -1.6001808031   0.5709467238
N    0.9759923138  -1.0214789300   2.2592100997
N    2.0548705383  -1.2032273927   0.2084816767
N    3.2088571321  -0.5911146526   2.1694884123
C   -2.5488110740   0.0309568747   0.0391945701
C   -0.0416452343   2.2429619140  -1.1024471201
C    1.3411340639   2.2188481740  -1.6712051915
C   -2.5556175422   2.2313763423  -0.0661734332
C    1.3425015316   2.1337957238  -3.1987308003
C   -0.7236568862   3.4725198156  -0.8874511900
C   -1.9800646555   3.4759645686  -0.3674717853
C   -3.7174143505   0.5730508867   0.5406531674
C    2.7535047444   2.0359630936  -3.7549049127
C   -0.3311368661  -1.2398391581   1.8841283188
C    2.1253228099  -0.9413338922   1.5024572538
C    3.1774767198  -1.0856579712  -0.4935312639
C    4.3241365117  -0.4886390973   1.4605836442
C    4.3792534175  -0.7258168552   0.0906493905
C    1.9008850675  -1.6509240911  -2.4041156136
C    5.4088566497   0.1539835985   3.4612208966
H    1.8784910675   3.1140700932  -1.3507256907
H    1.8767575843   1.3635602049  -1.2564807857
H    0.8372886092   3.0091707487  -3.6154588294
H    0.7596888204   1.2636032471  -3.5124593138
H   -0.2249746757   4.3999890699  -1.1316487824
H   -2.5309648111   4.3852715874  -0.1743746746
H    2.7435029191   1.9695553064  -4.8432717275
H    3.3526084540   2.9071327711  -3.4834516551
H    3.2693027841   1.1514040696  -3.3759093032
H    1.0942973366  -0.7934784003   3.2378737311
H    5.2922183602  -0.6267008473  -0.4780758118
H    1.1356381468  -0.8937058851  -2.2298059243
H    1.5408882843  -2.6199132446  -2.0560629299
H    2.1016687107  -1.7132253397  -3.4702481386
H    5.1108943323  -0.7146897147   4.0484182442
H    4.7391263976   0.9848687776   3.6832024047
H    6.4253750990   0.4330793035   3.7258932663
H    0.3292690341  -1.5618021854  -0.0339111029
*