%mem=16GB
%chk=TS1-S1a-inv-1F-SMD-f.chk
#p freq wb97xd/genecp scrf=(smd,solvent=thf)

Title Card Required

0 1
Cu    -0.832826    -0.676298     0.405735
 P     0.159883    -0.287700    -1.705202
 P    -2.676403     0.722940     0.647837
 B    -1.631549    -2.646057     0.447109
 O    -1.306677    -3.668477    -0.433828
 O    -2.798625    -2.964373     1.137714
 C    -2.378698    -4.635390    -0.446141
 C    -3.085088    -4.362118     0.921933
 C    -6.048520    -0.204922    -2.407474
 C    -4.655297    -0.849572    -0.544060
 C    -4.430374     1.348210    -1.509541
 C    -5.421430     1.036667    -2.438900
 C    -5.664070    -1.146917    -1.454310
 H    -3.966426     2.328845    -1.539685
 H    -5.705740     1.772732    -3.184682
 H    -6.827268    -0.441271    -3.126312
 C    -1.105847    -0.237898    -3.049374
 C    -3.100609    -0.349354    -5.008344
 C    -1.137270     0.707547    -4.076521
 C    -2.080101    -1.238813    -3.014201
 C    -3.067186    -1.301010    -3.991361
 C    -2.135683     0.654255    -5.047372
 H    -2.059308    -1.968339    -2.211258
 H    -3.818115    -2.084268    -3.947543
 H    -3.878641    -0.386616    -5.765041
 C     1.016864     1.327862    -1.890758
 C     2.104011     3.911506    -1.950894
 C     2.359118     1.518749    -2.214166
 C     0.260022     2.460309    -1.593795
 C     0.750512     3.762191    -1.644919
 C     2.900415     2.801874    -2.225247
 H     2.987965     0.660090    -2.422987
 H     3.952907     2.938260    -2.449863
 H     2.546656     4.901067    -1.985869
 C    -2.491600     2.561352     0.572420
 C    -1.941255     5.308562     0.471393
 C    -3.151426     3.447309     1.427468
 C    -1.600318     3.104333    -0.350889
 C    -1.269043     4.457902    -0.404749
 C    -2.888101     4.811122     1.365127
 H    -3.861478     3.068378     2.155041
 H    -3.407275     5.491149     2.032722
 H    -1.731709     6.372765     0.461843
 C    -3.438631     0.524334     2.311460
 C    -4.385532     0.272557     4.932770
 C    -2.561775     0.636720     3.397800
 C    -4.795202     0.297414     2.550730
 C    -5.263201     0.164561     3.857315
 C    -3.032955     0.517463     4.700219
 H    -1.509013     0.836935     3.219278
 H    -5.493706     0.222496     1.723529
 H    -6.319299    -0.017892     4.032307
 H    -2.341220     0.614250     5.531680
 H    -4.754553     0.170216     5.948899
 C     1.351451    -1.506211    -2.399237
 C     3.027386    -3.496131    -3.425376
 C     1.844788    -1.411432    -3.706668
 C     1.704448    -2.606296    -1.616948
 C     2.537625    -3.599681    -2.127286
 C     2.683132    -2.397872    -4.214537
 H     1.563087    -0.568913    -4.332693
 H     1.304493    -2.693851    -0.613881
 H     2.799990    -4.453553    -1.509866
 H     3.060145    -2.316601    -5.229530
 H     3.676723    -4.269104    -3.825460
 H    -4.335661    -1.598586     0.175223
 H    -0.388178     1.492899    -4.122598
 H    -6.141752    -2.122367    -1.426704
 H    -2.156926     1.399558    -5.837143
 O    -1.045811     2.230861    -1.247426
 C    -0.244999     4.907413    -1.448008
 C    -4.041854     0.410330    -0.550930
 C     0.454356     6.205174    -1.035439
 H     1.166433     6.519425    -1.803098
 H    -0.268384     7.018311    -0.929649
 H     0.991265     6.090405    -0.088622
 C    -0.984662     5.131522    -2.788217
 H    -1.726564     5.929530    -2.680075
 H    -0.273856     5.418654    -3.569984
 H    -1.503736     4.224130    -3.112550
 C    -2.455225    -5.130348     2.084753
 H    -2.860150    -4.745544     3.025292
 H    -2.674350    -6.200672     2.027861
 H    -1.368710    -4.999975     2.105575
 C    -4.592854    -4.564076     0.919072
 H    -4.998468    -4.325789     1.906890
 H    -5.086303    -3.921542     0.186233
 H    -4.842193    -5.605646     0.691506
 C    -3.269971    -4.329363    -1.650358
 H    -3.733901    -3.342828    -1.560870
 H    -2.659881    -4.339707    -2.558427
 H    -4.060835    -5.077437    -1.760842
 C    -1.777271    -6.026175    -0.589967
 H    -1.019064    -6.217414     0.172289
 H    -2.554236    -6.793685    -0.511105
 H    -1.303735    -6.122893    -1.571622
 C     2.272696     0.932905     1.767341
 C     3.278603     1.510022     1.080744
 C     1.428107     1.796504     2.646868
 H     3.410473     2.584274     1.215084
 B     4.381726     0.804162     0.251523
 C     0.889923     2.986951     2.146701
 C     1.184756     1.476453     3.990700
 O     4.369100    -0.491050    -0.203919
 O     5.562532     1.449978    -0.032653
 C     0.134704     3.829466     2.957017
 H     1.058229     3.243115     1.104918
 C     0.431549     2.319047     4.802967
 H     1.587225     0.559871     4.409461
 C     5.728793    -0.837012    -0.543463
 C     6.368811     0.564834    -0.838924
 C    -0.102556     3.498085     4.287996
 H    -0.277370     4.742340     2.540702
 H     0.262267     2.050592     5.841817
 C     5.714284    -1.793579    -1.724187
 C     6.326705    -1.525593     0.683919
 C     6.218534     1.003004    -2.295446
 C     7.822685     0.701174    -0.408929
 H    -0.698676     4.151516     4.917888
 H     6.734462    -1.995197    -2.066723
 H     5.262352    -2.741891    -1.422164
 H     5.133722    -1.395553    -2.558961
 H     5.712871    -2.393766     0.935924
 H     7.349107    -1.865129     0.493748
 H     6.333312    -0.860495     1.552696
 H     6.494307     2.058095    -2.380028
 H     6.873610     0.424261    -2.953132
 H     5.190616     0.887679    -2.648220
 H     8.448553    -0.025975    -0.936105
 H     8.187921     1.703109    -0.653403
 H     7.940158     0.549693     0.665850
 C     2.979368    -1.402019     2.513495
 C     3.751965    -0.881902     3.555502
 C     3.147274    -2.757216     2.197320
 C     4.628678    -1.690000     4.280089
 H     3.694539     0.175324     3.795386
 C     4.014988    -3.570204     2.918418
 H     2.608711    -3.175722     1.352028
 C     4.759837    -3.040061     3.971518
 H     5.215567    -1.255303     5.084494
 H     4.123756    -4.616550     2.646473
 H     5.443012    -3.669624     4.533831
 C     1.986048    -0.570643     1.689423
 H     2.184383    -0.856693     0.652139
 C     0.518948    -0.867239     1.992710
 C    -0.101087    -2.144264     1.691528
 H    -0.746229    -2.537004     2.477401
 H     0.515564    -2.925620     1.250998
 H     0.153067    -0.427154     2.912887

 -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


















