%mem=16GB
%chk=I3-R1aSMD.chk
#p opt freq wb97xd/genecp scrf=(smd,solvent=thf) 

Title Card Required

0 1
Cu    -0.268995     0.139615    -0.627215
 C     1.572119     0.737352    -1.667152
 H     1.292136     1.770962    -1.838829
 H     1.655732     0.107070    -2.547712
 C     2.066949     0.329904    -0.463747
 P    -0.855849    -1.967866     0.294608
 P    -1.015819     1.867463     0.926063
 B    -1.533965     0.298321    -2.254238
 O    -2.165099     1.461009    -2.712679
 O    -1.994766    -0.779358    -3.018627
 C    -3.253717     1.101761    -3.582519
 C    -2.808310    -0.300992    -4.102599
 C     0.133149     1.726974     5.422604
 C     0.729614     1.740265     3.087907
 C    -1.583996     1.905609     3.732222
 C    -1.209607     1.832633     5.073149
 C     1.105690     1.683791     4.424177
 H    -2.634217     1.996961     3.473316
 H    -1.972100     1.862192     5.845179
 H     0.422158     1.672219     6.467413
 C    -0.781344    -2.410201     2.080625
 C    -0.706168    -2.904113     4.831384
 C    -1.529783    -3.458132     2.632101
 C    -0.002696    -1.614902     2.920854
 C     0.033322    -1.857090     4.291528
 C    -1.485885    -3.708318     3.999290
 H     0.580704    -0.802743     2.501595
 H     0.639761    -1.221090     4.927540
 H    -0.681654    -3.094231     5.900134
 C    -2.646170    -2.270722    -0.042897
 C    -5.399841    -2.482210    -0.524994
 C    -3.158615    -3.356150    -0.752534
 C    -3.551829    -1.319023     0.422269
 C    -4.927460    -1.398211     0.215069
 C    -4.524352    -3.453528    -1.001839
 H    -2.486483    -4.117365    -1.133125
 H    -4.909885    -4.294555    -1.568582
 H    -6.460625    -2.581726    -0.725786
 C    -2.848256     2.083079     0.901740
 C    -5.634987     2.237619     0.634830
 C    -3.481447     3.320387     0.757977
 C    -3.656365     0.947077     0.939553
 C    -5.043703     0.986995     0.798453
 C    -4.863091     3.396278     0.625436
 H    -2.887694     4.227347     0.727526
 H    -5.341481     4.362718     0.506520
 H    -6.709415     2.318047     0.514630
 C    -0.478980     3.549407     0.396934
 C     0.251057     6.072632    -0.567566
 C    -0.437460     3.795542    -0.981777
 C    -0.160520     4.579584     1.285318
 C     0.202705     5.835704     0.803764
 C    -0.074403     5.051448    -1.458771
 H    -0.719092     3.005993    -1.674516
 H    -0.196584     4.404206     2.355940
 H     0.449594     6.628787     1.502776
 H    -0.045773     5.232538    -2.528864
 H     0.538539     7.050431    -0.941327
 C    -0.101707    -3.383079    -0.610837
 C     0.919665    -5.472421    -2.167944
 C     0.348956    -4.558780    -0.006300
 C    -0.016334    -3.252060    -2.004727
 C     0.480088    -4.298120    -2.777393
 C     0.866804    -5.594476    -0.782003
 H     0.295110    -4.670622     1.072212
 H    -0.377500    -2.342242    -2.478969
 H     0.526169    -4.194064    -3.856977
 H     1.219151    -6.501599    -0.301308
 H     1.306286    -6.287793    -2.771641
 H     1.492435     1.670399     2.317773
 H    -2.156495    -4.072239     1.991264
 H     2.155129     1.587970     4.683722
 H    -2.067338    -4.523805     4.418186
 O    -3.025594    -0.258058     1.119600
 C    -5.807164    -0.333856     0.868428
 C    -0.617995     1.859317     2.725612
 C    -7.180046    -0.236075     0.197583
 H    -7.714555    -1.186136     0.274253
 H    -7.802251     0.510780     0.696889
 H    -7.091568     0.032029    -0.859558
 C    -5.995432    -0.710952     2.357823
 H    -6.593416     0.051898     2.866225
 H    -6.510068    -1.673329     2.440410
 H    -5.032029    -0.791240     2.868978
 C    -1.913126    -0.225980    -5.342519
 H    -1.478673    -1.212871    -5.525931
 H    -2.475356     0.073653    -6.232191
 H    -1.094147     0.482722    -5.189451
 C    -3.946013    -1.287175    -4.339031
 H    -3.541757    -2.234751    -4.707344
 H    -4.493708    -1.491117    -3.416536
 H    -4.644851    -0.901332    -5.088942
 C    -4.517181     1.043479    -2.719706
 H    -4.434171     0.259256    -1.962603
 H    -4.637671     1.997569    -2.198807
 H    -5.412082     0.856698    -3.321912
 C    -3.408573     2.168432    -4.658522
 H    -2.470404     2.343214    -5.188915
 H    -4.172227     1.875218    -5.386629
 H    -3.721544     3.110961    -4.199880
 C     4.138544    -1.060979    -1.017332
 C     4.851778     0.001796    -1.417114
 C     4.674337    -2.440563    -1.208020
 H     5.779209    -0.223439    -1.947824
 B     4.598029     1.521790    -1.176940
 C     3.882393    -3.477512    -1.714623
 C     6.000022    -2.725863    -0.859148
 O     4.734320     2.106940     0.058927
 O     4.411621     2.439214    -2.178082
 C     4.407700    -4.754373    -1.886113
 H     2.848555    -3.293606    -1.991169
 C     6.525335    -4.003563    -1.025678
 H     6.614287    -1.937033    -0.435548
 C     4.455218     3.517955    -0.076935
 C     4.631904     3.755085    -1.622635
 C     5.730264    -5.023652    -1.542392
 H     3.775757    -5.540337    -2.287372
 H     7.553981    -4.204196    -0.741987
 C     5.431317     4.289530     0.801827
 C     3.030235     3.748429     0.413091
 C     6.053716     4.159662    -2.014932
 C     3.624979     4.720378    -2.232860
 H     6.136191    -6.022358    -1.670120
 H     5.300433     5.367123     0.663749
 H     5.239424     4.056164     1.852662
 H     6.467746     4.030920     0.578869
 H     2.941165     3.388218     1.442343
 H     2.769580     4.808722     0.402495
 H     2.297235     3.219331    -0.198882
 H     6.140004     4.136844    -3.104255
 H     6.292332     5.169427    -1.670445
 H     6.791269     3.465782    -1.601669
 H     3.721468     5.711719    -1.779131
 H     3.812351     4.816555    -3.305732
 H     2.599048     4.376324    -2.091553
 H     2.141558     1.054813     0.338813
 C     3.047467    -1.344770     1.177878
 C     3.542864    -0.395293     2.076864
 C     2.856228    -2.653194     1.623107
 C     3.793224    -0.740811     3.402069
 H     3.765139     0.611380     1.731479
 C     3.116635    -3.003128     2.944629
 H     2.496766    -3.403312     0.926013
 C     3.575442    -2.044805     3.842901
 H     4.175984     0.008156     4.089386
 H     2.947014    -4.023611     3.274231
 H     3.769891    -2.311979     4.876995
 C     2.793895    -0.987081    -0.281132
 H     2.162840    -1.775628    -0.703783
  
 -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














