%nprocshared=24
%mem=16gB
%chk=smd-na-c5-ts4-3-1rgvo-2-1.chk
#p wb97xd/genecp scrf=(smd,solvent=tetrahydrofuran) 

***

0 1
 Cu                 0.39688800    0.95498800   -0.47759900
 C                  0.70057700    3.82546400    1.80826100
 P                  1.48930700   -1.38539100   -0.53657200
 P                 -2.32280500   -0.50177900    1.00609800
 C                 -1.64501000   -1.36884800    2.49069700
 C                 -0.40139500   -2.54394100    4.71864700
 C                 -1.19823300   -0.58289400    3.56274400
 C                 -1.45473800   -2.75227300    2.55299800
 C                 -0.83811800   -3.33340800    3.65875700
 C                 -0.58623700   -1.16396800    4.66845000
 H                 -1.79178200   -3.39174000    1.74393600
 H                 -0.69659200   -4.40988100    3.68749900
 H                  0.08298600   -3.00065900    5.57685700
 C                  1.92444300   -2.46452900    0.89398600
 C                  2.65774600   -3.99548200    3.12672800
 C                  1.82842500   -3.85931400    0.86179000
 C                  2.38241900   -1.84638700    2.06545400
 C                  2.75434800   -2.60626400    3.17024700
 C                  2.18793600   -4.61824100    1.97346000
 H                  2.47222400   -0.76463000    2.11511700
 H                  3.11436600   -2.10959300    4.06624400
 H                  2.94241000   -4.58897700    3.99090900
 C                  0.90136900   -2.58647800   -1.79420300
 C                 -0.11148700   -4.40848100   -3.65974900
 C                  1.70196500   -3.05745900   -2.83489700
 C                 -0.41332800   -3.05860500   -1.70908200
 C                 -0.92967300   -3.98411000   -2.61327800
 C                  1.19637500   -3.95251600   -3.77378800
 H                  2.72810300   -2.71662500   -2.92384000
 H                  1.82727500   -4.29842700   -4.58650800
 H                 -0.50690200   -5.12002700   -4.38029600
 C                 -3.25199700   -1.82978000    0.11649300
 C                 -4.54497300   -3.68671500   -1.54015000
 C                 -4.64479000   -1.93319200    0.10847700
 C                 -2.53223500   -2.69912000   -0.71377100
 C                 -3.15232700   -3.62761800   -1.54592300
 C                 -5.28969100   -2.85449600   -0.71287100
 H                 -5.23602300   -1.27679900    0.73862900
 H                 -6.37355900   -2.91692100   -0.71002100
 H                 -5.04342800   -4.40010800   -2.19160200
 C                 -3.70323000    0.49813000    1.71839200
 C                 -5.77228000    2.15392300    2.63728100
 C                 -4.11603400    1.60908300    0.97320400
 C                 -4.34988200    0.22149100    2.92906800
 C                 -5.37484700    1.04648100    3.38584000
 C                 -5.14473700    2.43151200    1.42557600
 H                 -3.62890100    1.83461200    0.02872900
 H                 -4.05160500   -0.64000700    3.51967500
 H                 -5.86577800    0.82367100    4.32901500
 H                 -5.44364000    3.29344900    0.83589800
 H                 -6.56806000    2.79868100    2.99934400
 C                  3.15695000   -0.91232100   -1.19825400
 C                  5.60705500    0.06248800   -2.17025000
 C                  4.36628200   -1.34554400   -0.63980300
 C                  3.18681200    0.00627500   -2.26558200
 C                  4.40580900    0.48321600   -2.74825000
 C                  5.58269300   -0.85233900   -1.11860600
 H                  4.37084000   -2.05663900    0.17980000
 H                  2.23547700    0.35174100   -2.67861700
 H                  4.41593900    1.19532700   -3.56859300
 H                  6.51046600   -1.18550600   -0.66381700
 H                  6.55378500    0.44792600   -2.53629200
 H                 -1.34077700    0.49429700    3.54093600
 H                  1.48097300   -4.36351700   -0.03476700
 H                 -0.25197800   -0.53526600    5.48893300
 H                  2.10683200   -5.70076700    1.93164100
 O                 -1.16201800   -2.59317400   -0.65862700
 C                 -2.31576100   -4.53963000   -2.40641000
 C                  0.23017400    2.42593600    2.23518600
 H                  0.49101400    2.25989800    3.28951600
 H                 -0.86342600    2.34831000    2.18262600
 C                  0.84259500    1.32347400    1.40430200
 H                  0.51776400    0.34305800    1.76542200
 H                  1.93841100    1.36830700    1.46647900
 O                  0.24972600    0.56818400   -2.36707300
 C                 -0.70821300    0.63649600   -3.36806000
 C                 -2.09460800    0.21688600   -2.85239400
 C                 -0.78437300    2.05575100   -3.96604700
 C                 -0.30209500   -0.33686000   -4.49183800
 H                 -2.03313200   -0.78912200   -2.42775100
 H                 -2.44226100    0.89032200   -2.06032200
 H                 -2.85220500    0.21170200   -3.64740300
 H                  0.20142700    2.35245000   -4.34603600
 H                 -1.50205600    2.11555700   -4.79523800
 H                 -1.08384200    2.78955100   -3.21100100
 H                 -0.98624400   -0.28460000   -5.34932500
 H                  0.70937600   -0.10236000   -4.84569200
 H                 -0.30009700   -1.36673700   -4.11864400
 H                 -0.09649000    4.55643600    1.98800600
 H                  1.55764400    4.13843000    2.41384100
 C                  1.11092500    3.83964700    0.33082800
 H                  1.03927200    4.86333200   -0.06380700
 H                  2.16833800    3.56301000    0.23264100
 C                  0.26273800    2.94925200   -0.54574900
 H                  0.64846600    2.91307200   -1.56737200
 C                 -1.22037400    3.25182200   -0.51327600
 H                 -1.77142200    2.52572000   -1.12218600
 H                 -1.63161700    3.16235200    0.49761600
 B                 -1.61241400    4.66991800   -1.07944300
 O                 -2.81896600    5.25822300   -0.80016900
 O                 -0.82812700    5.41247300   -1.92214400
 C                 -2.91474800    6.45176300   -1.58579500
 H                 -3.67297400    6.30335200   -2.36151700
 H                 -3.22392000    7.28161700   -0.94541900
 C                 -1.50568400    6.64835400   -2.17595200
 H                 -0.95713600    7.45706000   -1.68259600
 H                 -1.52056400    6.83757800   -3.25194800
 H                 -2.24039200   -5.52695300   -1.92910400
 H                 -2.80725200   -4.70068800   -3.37192600
 Br                 5.00038700    2.45210900    2.18514600
 Na                 3.91524900    1.54361800   -0.06966100

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









