%nprocshared=24
%mem=120gb
%chk=smd-sps3c5-ts4fgvo.chk
#p wb97xd/genecp scrf=(smd,solvent=tetrahydrofuran)

***

0 1
 Cu                -1.53052200    0.56041600   -0.84157200
 C                  1.95006800    2.37509400    0.52671400
 P                 -1.07182200   -1.99904500   -0.06136300
 P                 -3.43221400    1.06484100    0.45196000
 C                 -3.55581000    0.55903500    2.22928100
 C                 -3.44134400   -0.25716100    4.91950300
 C                 -2.79677100    1.27045700    3.16750500
 C                 -4.27201400   -0.55872500    2.66797700
 C                 -4.21045600   -0.96453500    4.00015000
 C                 -2.73840300    0.87072500    4.49880000
 H                 -4.88290100   -1.12827900    1.97763300
 H                 -4.76945300   -1.84055400    4.31672400
 H                 -3.39377900   -0.57734900    5.95645100
 C                 -0.88154500   -2.85326100    1.57302900
 C                 -0.57226200   -3.99883100    4.11688600
 C                 -0.72214500   -4.23891700    1.71889200
 C                 -0.90947200   -2.05890100    2.72263100
 C                 -0.75107200   -2.62554400    3.98747300
 C                 -0.56535500   -4.80762000    2.97841100
 H                 -1.06995500   -0.98830100    2.63138600
 H                 -0.77042800   -1.98859400    4.86687900
 H                 -0.44830400   -4.44412600    5.10019200
 C                 -2.24418800   -3.13897900   -0.93069700
 C                 -4.14329500   -4.60235000   -2.39482800
 C                 -1.86696900   -4.26032000   -1.67240300
 C                 -3.59593200   -2.79694400   -0.92902200
 C                 -4.55714200   -3.50243700   -1.64697800
 C                 -2.80649900   -4.98998900   -2.39873100
 H                 -0.82151300   -4.55166500   -1.71258000
 H                 -2.49182400   -5.85340600   -2.97752700
 H                 -4.87724000   -5.15864300   -2.97279900
 C                 -4.98399300    0.39921900   -0.29468000
 C                 -7.10182900   -0.73800900   -1.74781000
 C                 -6.06359200    1.18118600   -0.71405300
 C                 -5.00944000   -0.95942200   -0.61730900
 C                 -6.05349500   -1.55115700   -1.32406900
 C                 -7.11247400    0.61955500   -1.43878800
 H                 -6.07694500    2.24455300   -0.49746500
 H                 -7.93705400    1.24555900   -1.76653900
 H                 -7.91831100   -1.17719800   -2.31564100
 C                 -3.80099800    2.87073800    0.54248500
 C                 -4.27314000    5.63229800    0.53997600
 C                 -3.17466700    3.69809700   -0.39480100
 C                 -4.66986700    3.44324400    1.47912700
 C                 -4.90117600    4.81607400    1.48043800
 C                 -3.41266800    5.07126600   -0.40100100
 H                 -2.48195500    3.26192100   -1.11094900
 H                 -5.16843200    2.81403400    2.21152100
 H                 -5.57506000    5.24865500    2.21467700
 H                 -2.91534700    5.70107600   -1.13330000
 H                 -4.45330700    6.70367700    0.54320800
 C                  0.48184800   -2.45282500   -0.95336300
 C                  2.73705000   -3.02301500   -2.51515400
 C                  1.55331400   -3.16739700   -0.41371500
 C                  0.55589900   -2.00943000   -2.28283200
 C                  1.67679900   -2.29325100   -3.05540900
 C                  2.67482500   -3.45776400   -1.19403500
 H                  1.51027700   -3.52327600    0.60934900
 H                 -0.29831600   -1.45973800   -2.68403900
 H                  1.72295800   -1.94661100   -4.08454800
 H                  3.49423300   -4.03112000   -0.76686600
 H                  3.60507100   -3.25702900   -3.12372500
 H                 -2.25303900    2.15551900    2.85440300
 H                 -0.71961300   -4.87841500    0.83984600
 H                 -2.14422300    1.44316900    5.20617600
 H                 -0.43753600   -5.88220600    3.07511600
 O                 -3.96599800   -1.72155100   -0.16466100
 C                 -5.99237600   -3.03791800   -1.57853200
 C                  0.56621200    1.41932800    2.42005800
 H                 -0.02784300    1.63384700    3.30779000
 H                 -0.00729300    0.79613700    1.73043300
 O                 -2.32600100   -0.52319100   -2.43074200
 C                 -2.69955600   -0.05347300   -3.66277800
 C                 -3.39670700    1.32319500   -3.56527500
 C                 -1.47979900    0.09869400   -4.60570800
 C                 -3.68731200   -1.05126500   -4.31257600
 H                 -4.26744700    1.25291800   -2.90255300
 H                 -2.70253500    2.05657800   -3.13541400
 H                 -3.73670300    1.70485100   -4.53978900
 H                 -1.01004500   -0.87905400   -4.77865800
 H                 -1.74345500    0.52143000   -5.58649200
 H                 -0.73297700    0.75261600   -4.13954200
 H                 -3.98253900   -0.76456300   -5.33335600
 H                 -3.22744500   -2.04672500   -4.35308300
 H                 -4.59557200   -1.12618700   -3.70193100
 H                  2.09123300    3.29052500   -0.05563800
 H                  2.94932400    2.12343600    0.90413700
 C                  1.53740700    1.25035500   -0.44489400
 H                  2.44210400    1.11922600   -1.08199300
 H                  1.42848100    0.31006700    0.11803800
 C                  0.29556500    1.39608400   -1.34490800
 H                  0.47155400    0.64113100   -2.12813900
 C                  0.30632000    2.75309800   -2.11230600
 H                 -0.46142200    2.70755700   -2.89909900
 H                  0.00849300    3.58841500   -1.46340700
 B                  1.68266500    3.08225400   -2.79015000
 O                  2.53111000    4.10438200   -2.40060200
 O                  2.21132800    2.35312000   -3.83685300
 C                  3.62501100    4.15199100   -3.31518500
 H                  3.51182800    5.03216100   -3.95822100
 H                  4.56550200    4.24463000   -2.76431800
 C                  3.52381100    2.83873600   -4.10728200
 H                  4.25736000    2.09721700   -3.76985600
 H                  3.64956700    2.98382400   -5.18381700
 H                 -6.51181500   -3.56706700   -0.76580300
 H                 -6.52040600   -3.28938000   -2.50418800
 K                  3.76457000   -0.84978800    0.32052500
 O                  5.19507300    1.42254200    0.44490100
 C                  5.91729600    2.01315900    1.51901900
 C                  5.28109700    2.32614700   -0.65342100
 C                  5.60011500    3.50884900    1.44579500
 H                  5.58774800    1.53469200    2.44473400
 H                  6.99403000    1.82837700    1.38681700
 C                  5.29741400    3.74196600   -0.05094800
 H                  6.20070400    2.12439300   -1.22147600
 H                  4.41761300    2.14232800   -1.29865000
 H                  6.43325800    4.11626100    1.80846300
 H                  4.72326200    3.74162000    2.05532700
 H                  6.05957100    4.36072600   -0.53214700
 H                  4.33004000    4.23215500   -0.18912600
 O                  3.94123300   -2.82961900    2.08909900
 C                  4.99932000   -3.78626500    1.94399400
 C                  2.93442800   -3.36135100    2.95502600
 C                  4.53518700   -5.07169000    2.64477000
 H                  5.17147900   -3.93950000    0.87160900
 H                  5.91833100   -3.38230900    2.38447200
 C                  3.02095900   -4.86839600    2.76700800
 H                  3.14850200   -3.08073700    3.99667900
 H                  1.97534200   -2.92167600    2.67011700
 H                  4.98680400   -5.14761400    3.63921800
 H                  4.80409800   -5.96841100    2.08064000
 H                  2.57684800   -5.41967200    3.59947500
 H                  2.51059000   -5.16542400    1.84377400
 O                  5.38436300   -1.30130600   -1.71428200
 C                  6.31110400   -2.35286100   -1.99403400
 C                  5.12416500   -0.53963300   -2.89978300
 C                  6.91648700   -2.02428900   -3.35557900
 H                  7.05034400   -2.38740800   -1.18768400
 H                  5.77522500   -3.31217500   -2.01825500
 C                  5.74938300   -1.31912400   -4.05271700
 H                  4.04186500   -0.40549100   -3.00305900
 H                  5.59363100    0.44599100   -2.79111400
 H                  7.26374300   -2.91606500   -3.88332800
 H                  7.76146500   -1.33648100   -3.23950700
 H                  5.04073400   -2.05254600   -4.45238300
 H                  6.06324200   -0.66424700   -4.86956100
 Br                 2.01646600    0.23868800    3.12502400
 C                  1.07309000    2.69272500    1.75557800
 C                 -0.18630900    3.50877600    1.37432500
 C                  1.86019700    3.54446900    2.77433100
 C                  0.15243300    4.94474700    0.98359200
 H                 -0.72161800    3.00840600    0.56311900
 H                 -0.86127600    3.56123100    2.23836300
 C                  2.08313500    4.97230900    2.28843300
 H                  2.82541500    3.07654600    2.99998600
 H                  1.29475800    3.59174500    3.71529100
 H                  0.73676500    4.97660700    0.05055500
 H                 -0.77023900    5.50868700    0.81841200
 H                  2.72974100    4.98376300    1.39463400
 H                  2.57932500    5.56513600    3.06314800
 O                  0.86048300    5.62263200    2.00647900

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
****
K     0 
S   1   1.00
      3.0720000              1.0000000        
S   1   1.00
      0.6752000              1.0000000        
S   1   1.00
      0.2545000              1.0000000        
S   1   1.00
      0.0529000              1.0000000        
S   1   1.00
      0.0209000              1.0000000        
P   1   1.00
      8.2330000              1.0000000        
P   1   1.00
      0.9526000              1.0000000        
P   1   1.00
      0.3013000              1.0000000        
P   1   1.00
      0.0376000              1.0000000        
P   1   1.00
      0.0140000              1.0000000        
****
C H O B 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
K     0
K-ECP     2     10
d-ul potential
  5
1   1067.1081575            -10.0000000        
2    218.4185142           -124.3469306        
2     50.0433502            -43.9937468        
2     14.9374500            -16.5946158        
2      5.0996937             -1.8728686        
s-ul potential
  3
0     16.5503988              3.0000000        
1     19.1641591             10.4828609        
2      4.8910684             45.4561569        
p-ul potential
  5
0     95.3645855              5.0000000        
1    119.1209062              5.5748307        
2     57.0795815            309.6493189        
2     17.4450910            125.5951809        
2      4.4636131             23.1977649        








