%mem=16GB
%chk=TS1-S1a-SMD.chk
#p opt=(calcfc,ts,noeigentest) freq wb97xd/genecp scrf=(smd,solvent=thf)  

Title Card Required

0 1
Cu     0.590521     0.328985    -0.528586
 P     1.936987     1.599855     0.785865
 P     0.099200    -1.813045     0.327102
 B     1.799678    -0.101709    -2.196876
 O     2.057185    -1.294874    -2.855180
 O     2.804961     0.817545    -2.460879
 C     3.412964    -1.260417    -3.346011
 C     3.669028     0.276178    -3.481495
 C    -2.316556    -2.153836     4.268447
 C    -1.760422    -1.015236     2.217932
 C    -0.609621    -3.048666     2.811394
 C    -1.359521    -3.127143     3.981490
 C    -2.518539    -1.099701     3.381920
 H     0.128849    -3.814921     2.594515
 H    -1.197475    -3.950527     4.670604
 H    -2.899711    -2.217124     5.182396
 C     1.463821     1.690349     2.561556
 C     0.595054     1.838503     5.215864
 C     2.392161     1.783333     3.603486
 C     0.101144     1.662861     2.862856
 C    -0.333649     1.742949     4.182410
 C     1.957851     1.855698     4.924604
 H    -0.614967     1.568219     2.052510
 H    -1.396755     1.715745     4.402208
 H     0.258978     1.891953     6.247047
 C     3.674578     1.010867     0.881990
 C     6.223193    -0.148655     0.928811
 C     4.802470     1.779564     0.598061
 C     3.865183    -0.336632     1.193468
 C     5.118418    -0.942594     1.240338
 C     6.067877     1.198625     0.612181
 H     4.690296     2.829486     0.347119
 H     6.940049     1.800131     0.376800
 H     7.219366    -0.577085     0.938831
 C     1.566195    -2.915979     0.530162
 C     3.927451    -4.426948     0.663404
 C     1.578905    -4.257767     0.136596
 C     2.757901    -2.380130     1.026872
 C     3.950921    -3.102776     1.096599
 C     2.748929    -5.005451     0.199436
 H     0.670704    -4.713776    -0.242796
 H     2.744682    -6.042850    -0.119108
 H     4.832717    -5.023331     0.692584
 C    -0.950738    -2.776377    -0.850107
 C    -2.502095    -4.106402    -2.772154
 C    -0.438844    -3.030907    -2.130969
 C    -2.251229    -3.185470    -0.548024
 C    -3.017592    -3.850270    -1.506142
 C    -1.208115    -3.691503    -3.082518
 H     0.564299    -2.703221    -2.386476
 H    -2.677094    -2.976865     0.427471
 H    -4.026026    -4.170353    -1.263230
 H    -0.794637    -3.879001    -4.069104
 H    -3.105373    -4.622415    -3.513040
 C     2.091134     3.359574     0.279313
 C     2.275470     5.998112    -0.623390
 C     2.414669     4.388342     1.169587
 C     1.854512     3.664344    -1.064992
 C     1.950936     4.978169    -1.514374
 C     2.506391     5.702196     0.718489
 H     2.590494     4.167182     2.218200
 H     1.612053     2.864872    -1.757957
 H     1.762051     5.204898    -2.559311
 H     2.754959     6.495694     1.416850
 H     2.342736     7.024297    -0.972465
 H    -1.920322    -0.189165     1.532960
 H     3.456459     1.796116     3.386243
 H    -3.258911    -0.334054     3.594725
 H     2.685625     1.924163     5.727643
 O     2.736060    -1.076242     1.456315
 C     5.180926    -2.404814     1.677789
 C    -0.803769    -1.987922     1.920444
 C     6.482569    -3.078279     1.236832
 H     7.345999    -2.569611     1.673563
 H     6.521680    -4.112262     1.589082
 H     6.589538    -3.075477     0.147405
 C     5.085855    -2.452690     3.221167
 H     5.090263    -3.491572     3.566757
 H     5.939456    -1.932320     3.667746
 H     4.168713    -1.976344     3.580091
 C     3.194681     0.847587    -4.817557
 H     3.216783     1.940075    -4.763988
 H     3.837433     0.531357    -5.644580
 H     2.168009     0.539131    -5.038587
 C     5.097935     0.711411    -3.195144
 H     5.180335     1.797877    -3.297053
 H     5.402310     0.444164    -2.180931
 H     5.791804     0.249892    -3.905740
 C     4.288654    -1.924182    -2.283051
 H     4.274933    -1.352139    -1.352370
 H     3.896747    -2.923640    -2.072291
 H     5.326462    -2.020526    -2.616964
 C     3.484232    -2.042117    -4.648940
 H     2.745721    -1.689244    -5.371922
 H     4.480438    -1.956088    -5.095074
 H     3.291113    -3.101600    -4.454401
 C    -2.897874     2.009010    -0.081433
 C    -3.880379     1.744976     0.803405
 C    -2.317487     3.388712    -0.080206
 H    -4.191189     2.577400     1.436569
 B    -4.791705     0.493350     0.909321
 C    -1.897354     3.969339     1.121819
 C    -2.207818     4.151351    -1.252059
 O    -4.478657    -0.812601     0.635392
 O    -6.090122     0.654496     1.329503
 C    -1.363931     5.254722     1.154339
 H    -1.973823     3.398889     2.041668
 C    -1.688961     5.441379    -1.220135
 H    -2.524197     3.730302    -2.201030
 C    -5.715248    -1.563347     0.650194
 C    -6.652350    -0.658244     1.525499
 C    -1.257239     5.997230    -0.017736
 H    -1.023765     5.670500     2.098106
 H    -1.614849     6.011320    -2.141679
 C    -5.471117    -2.940309     1.249974
 C    -6.163959    -1.680978    -0.805778
 C    -6.558763    -0.957551     3.022587
 C    -8.108701    -0.646045     1.085702
 H    -0.834863     6.997091     0.003345
 H    -6.424747    -3.447250     1.429481
 H    -4.892435    -3.561897     0.564701
 H    -4.925016    -2.874635     2.193573
 H    -5.363115    -2.152086    -1.380955
 H    -7.067362    -2.290873    -0.899925
 H    -6.353755    -0.697090    -1.246043
 H    -7.071069    -0.163648     3.573433
 H    -7.032324    -1.910562     3.274279
 H    -5.517791    -0.987360     3.357972
 H    -8.534460    -1.652859     1.143877
 H    -8.688971     0.006013     1.745247
 H    -8.216593    -0.278798     0.063155
 C    -3.396797     0.755815    -2.249020
 C    -4.374733     1.679988    -2.626492
 C    -3.348248    -0.462732    -2.939278
 C    -5.253456     1.409964    -3.676280
 H    -4.477260     2.614343    -2.082770
 C    -4.220529    -0.737442    -3.986616
 H    -2.633278    -1.219195    -2.629651
 C    -5.178629     0.202574    -4.364728
 H    -6.005265     2.145910    -3.947607
 H    -4.161489    -1.695658    -4.495679
 H    -5.866615    -0.009462    -5.177865
 C    -2.406000     0.964613    -1.096704
 H    -2.429557     0.006247    -0.568387
 C    -0.965050     1.274780    -1.515655
 C    -0.170076     0.484075    -2.448707
 H     0.280730     1.037668    -3.277618
 H    -0.569260    -0.472412    -2.781817
 H    -0.761334     2.334802    -1.607208

 -Cu
 lanl2dz
 F    1 1.00
 3.5250000           1.0
 ****
 -P
 lanl2dz
 D    1 1.00
 0.3870000           1.0
 ****
 -O C H B
 6-31g(d,p)
 ******

 -Cu 1
 lanl2dz
 -P
 lanl2dz








