%nprocshared=24
%mem=16gB
%chk=smd-s3-na-c5-ts4-1-1.chk
#p wb97xd/genecp scrf=(smd,solvent=tetrahydrofuran) 

***

0 1
 Cu                -1.33576500    1.04841800   -0.16304400
 C                  2.03910900    2.24474800    1.30162600
 P                 -0.83795900   -1.53439900   -1.07909700
 P                 -3.12899000    0.46311100    1.39201500
 C                 -2.96270600   -0.94798100    2.57822800
 C                 -2.43091000   -3.10751600    4.29767300
 C                 -2.08141600   -0.80660100    3.66056200
 C                 -3.58777700   -2.18424300    2.38597200
 C                 -3.32360300   -3.25370700    3.23927400
 C                 -1.81349900   -1.87642400    4.50903100
 H                 -4.28476100   -2.32653800    1.56786600
 H                 -3.81711200   -4.20645900    3.06998000
 H                 -2.22027500   -3.94501500    4.95657600
 C                 -0.40188300   -3.19448200   -0.38040800
 C                  0.21209300   -5.66092900    0.80729700
 C                 -0.05497700   -4.30098600   -1.16949300
 C                 -0.44411300   -3.34738400    1.00730400
 C                 -0.13960800   -4.57360800    1.59967700
 C                  0.25168600   -5.52334700   -0.58224800
 H                 -0.71464100   -2.50562700    1.63728100
 H                 -0.17631800   -4.66983900    2.68080000
 H                  0.44996000   -6.61653400    1.26639500
 C                 -2.08935100   -2.00471600   -2.34891100
 C                 -4.16940500   -2.53314400   -4.15635100
 C                 -1.81191700   -2.41003700   -3.65487200
 C                 -3.42884700   -1.89035500   -1.97920200
 C                 -4.48002400   -2.15130800   -2.85295600
 C                 -2.84274400   -2.67102800   -4.55602600
 H                 -0.77980200   -2.49502100   -3.98264400
 H                 -2.61008200   -2.97268100   -5.57300000
 H                 -4.97549300   -2.72478100   -4.86029200
 C                 -4.75859800    0.16594200    0.58160500
 C                 -7.06923800   -0.17512600   -0.97709400
 C                 -5.91367500    0.90685700    0.84506100
 C                 -4.80744300   -0.75368000   -0.46924000
 C                 -5.94380300   -0.94774400   -1.25210700
 C                 -7.05982800    0.74012300    0.07190700
 H                 -5.91471700    1.64303400    1.64202200
 H                 -7.94499500    1.33172200    0.28499900
 H                 -7.96144200   -0.30117600   -1.58523200
 C                 -3.49363100    1.85840900    2.53984700
 C                 -3.95484000    4.07200300    4.19334000
 C                 -2.95856900    3.10903900    2.21915100
 C                 -4.26160100    1.72682800    3.70410600
 C                 -4.49025500    2.82683800    4.52507200
 C                 -3.19001000    4.21272400    3.03861400
 H                 -2.35199500    3.21523700    1.32416600
 H                 -4.68245900    0.76083200    3.96991400
 H                 -5.08499000    2.71245900    5.42685000
 H                 -2.76403600    5.17716100    2.77670700
 H                 -4.13302600    4.92868400    4.83714200
 C                  0.62584200   -1.12949500   -2.12385000
 C                  2.82513200   -0.23671300   -3.61735200
 C                  1.88258200   -1.71974500   -1.95989100
 C                  0.48661200   -0.06535100   -3.02644000
 C                  1.57766500    0.36862900   -3.77307500
 C                  2.97677900   -1.27410700   -2.70165800
 H                  2.01537600   -2.53733300   -1.25998000
 H                 -0.48472300    0.42576300   -3.09544800
 H                  1.45559600    1.19142700   -4.47270000
 H                  3.94529300   -1.74560700   -2.55953300
 H                  3.67754600    0.10724400   -4.19692400
 H                 -1.60251000    0.15075300    3.85310300
 H                 -0.02205600   -4.20436700   -2.25169700
 H                 -1.11863100   -1.74553600    5.33321100
 H                  0.52229700   -6.37070700   -1.20633700
 O                 -3.68835700   -1.51136100   -0.68539500
 C                 -5.89232500   -1.99089600   -2.34351800
 C                  0.96333800    1.63119300    2.19445700
 H                  1.33255500    1.50485400    3.21728100
 H                  0.09348000    2.29411500    2.26641200
 C                  0.49489200    0.31669700    1.65244300
 H                 -0.36092700   -0.18034800    2.08215800
 H                  0.79859900   -0.02827600    0.67943400
 O                 -2.37730500    1.00154800   -1.93142600
 C                 -3.02499000    1.97932200   -2.64466800
 C                 -3.89128500    2.87560900   -1.73212400
 C                 -2.03549600    2.89128400   -3.41082800
 C                 -3.95647300    1.31659500   -3.68606200
 H                 -4.65789000    2.27357600   -1.23091500
 H                 -3.26208800    3.32999400   -0.95592300
 H                 -4.39590200    3.68521400   -2.27985600
 H                 -1.40996800    2.28740900   -4.08169900
 H                 -2.54682300    3.64972100   -4.02160700
 H                 -1.36968100    3.41233600   -2.71499700
 H                 -4.47295800    2.04771200   -4.32531300
 H                 -3.37356200    0.64510000   -4.32882000
 H                 -4.71626700    0.71446000   -3.17504100
 H                  2.15837400    3.30353400    1.55696400
 H                  3.00755700    1.76846800    1.51496200
 C                  1.68955700    2.11764900   -0.19062600
 H                  2.35009700    2.80976200   -0.73745100
 H                  1.96194600    1.12257300   -0.57839800
 C                  0.21660400    2.37107600   -0.50817700
 H                  0.11277200    2.27453600   -1.59527100
 C                 -0.18372300    3.82623500   -0.13868200
 H                 -1.18708600    4.03912500   -0.52970500
 H                 -0.23437500    3.96801100    0.95117600
 B                  0.85844400    4.82676300   -0.75011100
 O                  1.83923200    5.46719900   -0.02167500
 O                  0.97186100    5.07073100   -2.10201100
 C                  2.63255800    6.23927200   -0.92384600
 H                  2.42821300    7.30294000   -0.75814700
 H                  3.69279500    6.05311100   -0.72986000
 C                  2.19358600    5.77290100   -2.32276500
 H                  2.92036800    5.08629500   -2.77375500
 H                  2.02320000    6.60306200   -3.01369500
 H                 -6.25234200   -2.95106800   -1.94567800
 H                 -6.56618600   -1.71911500   -3.16252500
 Br                 2.04741400   -1.22485700    2.68018700
 O                  5.51049600    0.21326500    1.63319900
 C                  5.70974400   -0.33559600    2.93299800
 C                  5.89604300    1.58537400    1.71043300
 C                  5.21080300    0.74652500    3.88693200
 H                  5.14767900   -1.27060500    2.98601600
 H                  6.77961700   -0.54459300    3.08299800
 C                  5.53048200    2.05615200    3.13184000
 H                  6.97734900    1.66669800    1.53310500
 H                  5.37098100    2.11622600    0.91432800
 H                  5.69751700    0.68897400    4.86411100
 H                  4.13240500    0.63263100    4.02784200
 H                  6.36683100    2.59457900    3.58582500
 H                  4.66780500    2.72769900    3.12063900
 O                  4.32064600   -2.71856200    0.05550900
 C                  5.53537200   -3.22080700   -0.50986600
 C                  3.54709600   -3.83367600    0.50472800
 C                  5.27893700   -4.69878600   -0.87076700
 H                  5.77291300   -2.60479300   -1.38125000
 H                  6.34668800   -3.11630100    0.22115400
 C                  3.78610300   -4.89228800   -0.55995900
 H                  3.90580500   -4.16363400    1.49050000
 H                  2.51073500   -3.50685400    0.60684700
 H                  5.89100300   -5.35432600   -0.24426100
 H                  5.51779100   -4.91213700   -1.91568500
 H                  3.54718600   -5.90007400   -0.21132200
 H                  3.17114500   -4.67571100   -1.44028400
 O                  4.87187900    0.85298000   -1.25362600
 C                  6.15132500    0.30688000   -1.59130900
 C                  4.67239500    2.09877000   -1.93682400
 C                  6.95077200    1.46793800   -2.16612200
 H                  6.58083600   -0.12825800   -0.68484700
 H                  6.01922200   -0.48592700   -2.34129100
 C                  5.85344300    2.25059600   -2.89125300
 H                  3.70544300    2.06773400   -2.44400200
 H                  4.65467200    2.90316900   -1.19031600
 H                  7.75625600    1.13385700   -2.82504600
 H                  7.38377000    2.06978400   -1.35922900
 H                  5.62972700    1.78150300   -3.85592300
 H                  6.10744200    3.29871400   -3.06873700
 Na                 3.73758600   -0.49272700    0.30673900

Cu 0
S   1   1.00
      8.1760000              1.0000000
S   1   1.00
      2.5680000              1.0000000
S   1   1.00
      0.9587000              1.0000000
S   1   1.00
      0.1153000              1.0000000
S   1   1.00
      0.0396000              1.0000000
P   1   1.00
     25.6300000              1.0000000
P   1   1.00
      3.1660000              1.0000000
P   1   1.00
      1.0230000              1.0000000
P   1   1.00
      0.0860000              1.0000000
P   1   1.00
      0.0240000              1.0000000
D   3   1.00
     41.3400000              0.0465424
     11.4200000              0.2227824
      3.8390000              0.4539059
D   1   1.00
      1.2300000              1.0000000
D   1   1.00
      0.3102000              1.0000000
F   1   1.00
      3.5250000              1.0000000
****
P     0
S   1   1.00
      1.5160000              1.0000000
S   1   1.00
      0.3369000              1.0000000
S   1   1.00
      0.1211000              1.0000000
P   1   1.00
      3.7050000              1.0000000
P   1   1.00
      0.3934000              1.0000000
P   1   1.00
      0.1190000              1.0000000
P   1   1.00
      0.0298000              1.0000000
D   1   1.00
      0.3640000              1.0000000
****
Br     0
S   1   1.00
      1.1590000              1.0000000
S   1   1.00
      0.7107000              1.0000000
S   1   1.00
      0.1905000              1.0000000
P   1   1.00
      2.6910000              1.0000000
P   1   1.00
      0.4446000              1.0000000
P   1   1.00
      0.1377000              1.0000000
P   1   1.00
      0.0376000              1.0000000
D   1   1.00
      0.4340000              1.0000000
****
C H O B Na 0
6-311++g**
****

CU     0
CU-ECP     2     10
d-ul potential
  3
1    511.9951763            -10.0000000
2     93.2801074            -72.5548282
2     23.2206669            -12.7450231
s-ul potential
  4
0    173.1180854              3.0000000
1    185.2419886             23.8351825
2     73.1517847            473.8930488
2     14.6884157            157.6345823
p-ul potential
  4
0    100.7191369              5.0000000
1    130.8345665              6.4990936
2     53.8683720            351.4605395
2     14.0989469             85.5016036
P     0
P-ECP     2     10
d-ul potential
  5
1    462.1211423            -10.0000000
2     93.6863701            -79.4864658
2     21.2349094            -28.3668251
2      6.3388415             -9.8577589
2      2.0620684             -1.0163783
s-ul potential
  5
0     78.0831823              3.0000000
1     58.9576810             12.9104154
2     36.0571255            150.0250298
2     11.2464453             71.7083146
2      2.6757561             23.0397012
p-ul potential
  6
0     75.1617880              5.0000000
1     57.4544041              6.3446507
2     47.9481748            198.5585104
2     18.4588360            111.1470820
2      5.9414190             40.3944144
2      1.8487507              6.4483233
BR     0
BR-ECP     3     28
f-ul potential
  4
1    213.6143969            -28.0000000
2     41.0585380           -134.9268852
2      8.7086530            -41.9271913
2      2.6074661             -5.9336420
s-ul potential
  4
0     54.1980682              3.0000000
1     32.9053558             27.3430642
2     13.6744890            118.8028847
2      3.0341152             43.4354876
p-ul potential
  5
0     54.2563340              5.0000000
1     26.0095593             25.0504252
2     28.2012995             92.6157463
2      9.4341061             95.8249016
2      2.5321764             26.2684983
d-ul potential
  5
0     87.6328721              3.0000000
1     61.7373377             22.5533557
2     32.4385104            178.1241988
2      8.7537199             76.9924162
2      1.6633189              9.4818270









