 (Enter /mnt/data/applications/G09/g09/l601.exe)
 Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0.

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Alpha  occ. eigenvalues --  -19.60628  -1.11950  -0.59153  -0.46347  -0.38936
 Alpha virt. eigenvalues --    0.07611   0.14470   0.42392   0.47872   0.54499
 Alpha virt. eigenvalues --    0.64433   0.66899   0.67670   0.73840   0.82693
 Alpha virt. eigenvalues --    0.97398   1.06715   1.36188   1.38803   1.81969
 Alpha virt. eigenvalues --    1.84523   1.86282   1.94700   2.00972   2.30152
 Alpha virt. eigenvalues --    2.65993   3.07982   3.21327   3.29301   3.37391
 Alpha virt. eigenvalues --    3.44789   3.55889   3.59964   3.65801   3.71390
 Alpha virt. eigenvalues --    3.76811   3.85632   4.01811   4.05678   4.26615
 Alpha virt. eigenvalues --    4.33451   4.51786   4.75708   4.85614   5.11677
 Alpha virt. eigenvalues --    5.61819   6.11075   6.40736   6.41969   6.49676
 Alpha virt. eigenvalues --    6.53346   6.57422   6.66362   6.75853   6.94558
 Alpha virt. eigenvalues --    7.28121   7.67402  12.16078
          Condensed to atoms (all electrons):
               1          2          3
     1  O    7.883810   0.344688   0.344677
     2  H    0.344688   0.414299  -0.045481
     3  H    0.344677  -0.045481   0.414123
 Mulliken charges:
               1
     1  O   -0.573175
     2  H    0.286494
     3  H    0.286681
 Sum of Mulliken charges =   0.00000
 Mulliken charges with hydrogens summed into heavy atoms:
               1
     1  O    0.000000
 APT charges:
               1
     1  O   -0.641189
     2  H    0.319824
     3  H    0.321365
 Sum of APT charges =   0.00000
 APT charges with hydrogens summed into heavy atoms:
               1
     1  O    0.000000
 Electronic spatial extent (au):  <R**2>=             46.4989
 Charge=              0.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=              1.2648    Y=              1.7931    Z=              0.0000  Tot=              2.1943
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             -2.6163   YY=             -4.6583   ZZ=             -7.4100
   XY=              0.9586   XZ=              0.0000   YZ=              0.0000
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=              2.2786   YY=              0.2366   ZZ=             -2.5151
   XY=              0.9586   XZ=              0.0000   YZ=              0.0000
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=             -7.8462  YYY=             -1.5067  ZZZ=              0.0000  XYY=             -4.7636
  XXY=             -0.4265  XXZ=              0.0000  XZZ=             -6.3195  YZZ=             -1.4240
  YYZ=              0.0000  XYZ=              0.0000
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=            -17.5961 YYYY=             -5.6700 ZZZZ=             -5.8501 XXXY=             -1.6881
 XXXZ=              0.0000 YYYX=             -2.0441 YYYZ=              0.0000 ZZZX=              0.0000
 ZZZY=              0.0000 XXYY=             -7.0507 XXZZ=             -7.6076 YYZZ=             -2.4437
 XXYZ=              0.0000 YYXZ=              0.0000 ZZXY=             -1.1466
 N-N= 9.147321282035D+00 E-N=-1.991695913559D+02  KE= 7.609868752891D+01
  Exact polarizability:   8.722  -0.685   8.237   0.000   0.000   5.811
 Approx polarizability:   8.370  -0.613   7.935   0.000   0.000   5.360
 No NMR shielding tensors so no spin-rotation constants.
 Leave Link  601 at Tue Apr  2 11:36:34 2019, MaxMem=   996147200 cpu:         0.6


## Split Here ##
  (Enter /mnt/data/applications/G09/g09/l601.exe)
 Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0.

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Alpha  occ. eigenvalues --  -24.72290 -24.72080 -24.72031 -24.71946 -24.71828
 Alpha  occ. eigenvalues --  -24.71726 -24.71226 -24.71202 -24.71146 -24.71105
 Alpha  occ. eigenvalues --  -24.71068 -24.71042 -19.20861 -19.20547 -19.09947
 Alpha  occ. eigenvalues --  -19.09643 -14.36133 -14.35799 -10.42442 -10.41999
 Alpha  occ. eigenvalues --  -10.41400 -10.41241 -10.31239 -10.30954 -10.24972
 Alpha  occ. eigenvalues --  -10.24738 -10.24719 -10.24444 -10.23142 -10.23107
 Alpha  occ. eigenvalues --  -10.22679 -10.19211 -10.18918 -10.18847 -10.18432
 Alpha  occ. eigenvalues --  -10.18347 -10.18257 -10.18182 -10.18109 -10.18031
 Alpha  occ. eigenvalues --  -10.17949 -10.17911 -10.17808 -10.17685 -10.17476
 Alpha  occ. eigenvalues --   -4.39824  -2.92131  -2.91832  -2.87233  -1.30383
 Alpha  occ. eigenvalues --   -1.29770  -1.29464  -1.28927  -1.21685  -1.21549
 Alpha  occ. eigenvalues --   -1.21218  -1.21095  -1.20770  -1.20603  -1.20369
 Alpha  occ. eigenvalues --   -1.20264  -1.12016  -1.11611  -0.97917  -0.96831
 Alpha  occ. eigenvalues --   -0.94059  -0.92921  -0.86354  -0.85162  -0.84506
 Alpha  occ. eigenvalues --   -0.79225  -0.77702  -0.76394  -0.75517  -0.74178
 Alpha  occ. eigenvalues --   -0.73932  -0.73708  -0.72869  -0.70517  -0.69867
 Alpha  occ. eigenvalues --   -0.69022  -0.66541  -0.65571  -0.64689  -0.64540
 Alpha  occ. eigenvalues --   -0.63643  -0.60993  -0.60360  -0.60114  -0.59120
 Alpha  occ. eigenvalues --   -0.58750  -0.58567  -0.58328  -0.58162  -0.58094
 Alpha  occ. eigenvalues --   -0.57803  -0.57562  -0.57408  -0.56764  -0.56094
 Alpha  occ. eigenvalues --   -0.56044  -0.55097  -0.53671  -0.52666  -0.52383
 Alpha  occ. eigenvalues --   -0.50734  -0.50143  -0.49683  -0.48991  -0.48609
 Alpha  occ. eigenvalues --   -0.47868  -0.47062  -0.46670  -0.46498  -0.46024
 Alpha  occ. eigenvalues --   -0.45764  -0.45528  -0.45419  -0.45317  -0.45180
 Alpha  occ. eigenvalues --   -0.45157  -0.45061  -0.44710  -0.44593  -0.44510
 Alpha  occ. eigenvalues --   -0.44334  -0.44026  -0.43392  -0.42933  -0.42636
 Alpha  occ. eigenvalues --   -0.42226  -0.41854  -0.41612  -0.41421  -0.41361
 Alpha  occ. eigenvalues --   -0.41147  -0.41104  -0.41057  -0.40919  -0.40791
 Alpha  occ. eigenvalues --   -0.40341  -0.40205  -0.40138  -0.39904  -0.39612
 Alpha  occ. eigenvalues --   -0.39543  -0.39218  -0.38781  -0.38720  -0.38514
 Alpha  occ. eigenvalues --   -0.38403  -0.38267  -0.38056  -0.37460  -0.37333
 Alpha  occ. eigenvalues --   -0.37106  -0.36690  -0.36599  -0.36016  -0.35757
 Alpha  occ. eigenvalues --   -0.35391  -0.35066  -0.34898  -0.34768  -0.34313
 Alpha  occ. eigenvalues --   -0.34174  -0.33495  -0.33265  -0.32997  -0.29301
 Alpha  occ. eigenvalues --   -0.27804  -0.27574  -0.27171  -0.25053  -0.24849
 Alpha  occ. eigenvalues --   -0.24699  -0.24470  -0.23958  -0.23561  -0.22159
 Alpha virt. eigenvalues --   -0.02506  -0.02076  -0.00237  -0.00054   0.00517
 Alpha virt. eigenvalues --    0.00897   0.03119   0.03733   0.05935   0.07131
 Alpha virt. eigenvalues --    0.08841   0.09843   0.10126   0.10622   0.11062
 Alpha virt. eigenvalues --    0.11636   0.11861   0.12285   0.13129   0.13532
 Alpha virt. eigenvalues --    0.13894   0.14057   0.14434   0.14642   0.14961
 Alpha virt. eigenvalues --    0.15156   0.15322   0.15690   0.16116   0.16190
 Alpha virt. eigenvalues --    0.16677   0.16791   0.17200   0.17584   0.17951
 Alpha virt. eigenvalues --    0.18251   0.18500   0.18919   0.18964   0.19278
 Alpha virt. eigenvalues --    0.19478   0.19822   0.19870   0.20436   0.20586
 Alpha virt. eigenvalues --    0.21497   0.21797   0.22186   0.22473   0.22628
 Alpha virt. eigenvalues --    0.22857   0.23015   0.23271   0.23871   0.24098
 Alpha virt. eigenvalues --    0.24698   0.25211   0.25869   0.26646   0.26810
 Alpha virt. eigenvalues --    0.26995   0.27818   0.28187   0.28654   0.29951
 Alpha virt. eigenvalues --    0.31052   0.31215   0.31553   0.31609   0.32918
 Alpha virt. eigenvalues --    0.33351   0.33902   0.34087   0.34486   0.35653
 Alpha virt. eigenvalues --    0.35949   0.36469   0.37170   0.38241   0.41708
 Alpha virt. eigenvalues --    0.45160   0.45506   0.46019   0.47327   0.48033
 Alpha virt. eigenvalues --    0.48895   0.49159   0.49951   0.50073   0.50870
 Alpha virt. eigenvalues --    0.51299   0.51606   0.51787   0.52064   0.52558
 Alpha virt. eigenvalues --    0.53139   0.53256   0.53359   0.53932   0.54253
 Alpha virt. eigenvalues --    0.54482   0.54751   0.55315   0.56197   0.56517
 Alpha virt. eigenvalues --    0.56716   0.56778   0.57190   0.57742   0.57960
 Alpha virt. eigenvalues --    0.58390   0.58672   0.59206   0.59657   0.59976
 Alpha virt. eigenvalues --    0.60064   0.60634   0.61093   0.61674   0.61771
 Alpha virt. eigenvalues --    0.62200   0.62340   0.62481   0.63152   0.63526
 Alpha virt. eigenvalues --    0.64045   0.64460   0.65053   0.65945   0.66444
 Alpha virt. eigenvalues --    0.66703   0.67698   0.67776   0.68649   0.69299
 Alpha virt. eigenvalues --    0.69596   0.69910   0.71540   0.72106   0.72712
 Alpha virt. eigenvalues --    0.73200   0.73340   0.74699   0.75298   0.75649
 Alpha virt. eigenvalues --    0.76053   0.76357   0.76855   0.78813   0.79192
 Alpha virt. eigenvalues --    0.80295   0.80653   0.81266   0.81846   0.82619
 Alpha virt. eigenvalues --    0.83945   0.84340   0.84632   0.84949   0.85075
 Alpha virt. eigenvalues --    0.85564   0.85699   0.86033   0.86210   0.86942
 Alpha virt. eigenvalues --    0.87390   0.88229   0.88889   0.89043   0.89954
 Alpha virt. eigenvalues --    0.90297   0.90606   0.90782   0.91492   0.92100
 Alpha virt. eigenvalues --    0.92637   0.93086   0.93566   0.94190   0.94856
 Alpha virt. eigenvalues --    0.95084   0.95557   0.95872   0.96372   0.96855
 Alpha virt. eigenvalues --    0.97159   0.98230   0.98537   0.98825   1.00121
 Alpha virt. eigenvalues --    1.00737   1.01173   1.01902   1.02586   1.02853
 Alpha virt. eigenvalues --    1.03323   1.04002   1.05364   1.05980   1.07517
 Alpha virt. eigenvalues --    1.07807   1.08279   1.08636   1.09225   1.09784
 Alpha virt. eigenvalues --    1.10187   1.10802   1.12217   1.12726   1.12961
 Alpha virt. eigenvalues --    1.13465   1.13711   1.14432   1.15313   1.15551
 Alpha virt. eigenvalues --    1.15898   1.16973   1.17580   1.17972   1.18596
 Alpha virt. eigenvalues --    1.19117   1.19396   1.19879   1.21099   1.21212
 Alpha virt. eigenvalues --    1.22026   1.22240   1.22683   1.23041   1.23661
 Alpha virt. eigenvalues --    1.24626   1.25439   1.25785   1.26692   1.27124
 Alpha virt. eigenvalues --    1.27589   1.28461   1.28929   1.29426   1.30405
 Alpha virt. eigenvalues --    1.30595   1.31344   1.31584   1.32054   1.32874
 Alpha virt. eigenvalues --    1.33169   1.33846   1.34152   1.34876   1.35659
 Alpha virt. eigenvalues --    1.35909   1.36550   1.36861   1.37036   1.37703
 Alpha virt. eigenvalues --    1.38365   1.38750   1.38930   1.39601   1.39924
 Alpha virt. eigenvalues --    1.40938   1.41388   1.41706   1.42352   1.42360
 Alpha virt. eigenvalues --    1.42686   1.43382   1.43627   1.44263   1.44664
 Alpha virt. eigenvalues --    1.45391   1.45653   1.46017   1.46247   1.46624
 Alpha virt. eigenvalues --    1.46973   1.48377   1.48441   1.48964   1.49278
 Alpha virt. eigenvalues --    1.49600   1.49787   1.50434   1.50479   1.51353
 Alpha virt. eigenvalues --    1.51758   1.52345   1.52748   1.53355   1.54445
 Alpha virt. eigenvalues --    1.55216   1.55242   1.56944   1.58675   1.59055
 Alpha virt. eigenvalues --    1.61144   1.61718   1.62757   1.63382   1.64523
 Alpha virt. eigenvalues --    1.65198   1.66599   1.66979   1.67956   1.68252
 Alpha virt. eigenvalues --    1.68880   1.69158   1.69686   1.70068   1.70658
 Alpha virt. eigenvalues --    1.71214   1.71563   1.72410   1.72963   1.73628
 Alpha virt. eigenvalues --    1.74127   1.74714   1.75647   1.76162   1.76412
 Alpha virt. eigenvalues --    1.77591   1.78374   1.78582   1.79321   1.80523
 Alpha virt. eigenvalues --    1.80594   1.81253   1.82391   1.83104   1.83438
 Alpha virt. eigenvalues --    1.83582   1.83996   1.84282   1.84701   1.84798
 Alpha virt. eigenvalues --    1.85092   1.85384   1.85606   1.86184   1.86315
 Alpha virt. eigenvalues --    1.86889   1.87074   1.87780   1.88305   1.88726
 Alpha virt. eigenvalues --    1.89296   1.90025   1.90700   1.91082   1.91200
 Alpha virt. eigenvalues --    1.91881   1.92102   1.92697   1.92982   1.93519
 Alpha virt. eigenvalues --    1.93939   1.94776   1.95310   1.96293   1.96854
 Alpha virt. eigenvalues --    1.97777   1.98461   1.98790   1.99063   1.99632
 Alpha virt. eigenvalues --    2.00311   2.00376   2.00568   2.00687   2.00918
 Alpha virt. eigenvalues --    2.01330   2.01681   2.01976   2.02605   2.03105
 Alpha virt. eigenvalues --    2.04051   2.04266   2.05028   2.06062   2.06258
 Alpha virt. eigenvalues --    2.06295   2.06579   2.06966   2.07167   2.07274
 Alpha virt. eigenvalues --    2.07590   2.07865   2.08731   2.09334   2.10268
 Alpha virt. eigenvalues --    2.10440   2.11388   2.11658   2.13113   2.14025
 Alpha virt. eigenvalues --    2.14269   2.14561   2.15016   2.15203   2.15906
 Alpha virt. eigenvalues --    2.16814   2.17038   2.17258   2.17878   2.18325
 Alpha virt. eigenvalues --    2.18712   2.19412   2.19756   2.19902   2.20647
 Alpha virt. eigenvalues --    2.21138   2.22066   2.22438   2.22580   2.24611
 Alpha virt. eigenvalues --    2.24847   2.25568   2.25934   2.26421   2.26680
 Alpha virt. eigenvalues --    2.28649   2.29755   2.30575   2.31186   2.31282
 Alpha virt. eigenvalues --    2.31559   2.32036   2.33449   2.34221   2.34362
 Alpha virt. eigenvalues --    2.34831   2.35020   2.37090   2.37545   2.37879
 Alpha virt. eigenvalues --    2.38637   2.39231   2.39404   2.40458   2.41950
 Alpha virt. eigenvalues --    2.42298   2.42916   2.43204   2.44249   2.45285
 Alpha virt. eigenvalues --    2.47400   2.47738   2.49152   2.50414   2.52068
 Alpha virt. eigenvalues --    2.52909   2.54708   2.55474   2.56373   2.57728
 Alpha virt. eigenvalues --    2.58039   2.58972   2.59293   2.59512   2.60687
 Alpha virt. eigenvalues --    2.60726   2.61876   2.63197   2.64597   2.65361
 Alpha virt. eigenvalues --    2.66230   2.68829   2.70219   2.71507   2.72744
 Alpha virt. eigenvalues --    2.73044   2.73381   2.74416   2.74984   2.75510
 Alpha virt. eigenvalues --    2.75745   2.77273   2.77412   2.79900   2.80635
 Alpha virt. eigenvalues --    2.81348   2.81574   2.82403   2.83082   2.83929
 Alpha virt. eigenvalues --    2.84327   2.84488   2.85173   2.86349   2.87193
 Alpha virt. eigenvalues --    2.88358   2.88566   2.91827   2.93470   2.94060
 Alpha virt. eigenvalues --    2.94545   2.96084   2.99213   3.02779   3.04654
 Alpha virt. eigenvalues --    3.04949   3.05589   3.05793   3.06522   3.07051
 Alpha virt. eigenvalues --    3.08063   3.08371   3.12782   3.13786   3.14317
 Alpha virt. eigenvalues --    3.16991   3.20883   3.21101   3.22175   3.23213
 Alpha virt. eigenvalues --    3.25952   3.26692   3.41516   3.41793   6.81585
  Beta  occ. eigenvalues --  -24.72290 -24.72071 -24.72033 -24.71945 -24.71828
  Beta  occ. eigenvalues --  -24.71726 -24.71223 -24.71201 -24.71146 -24.71104
  Beta  occ. eigenvalues --  -24.71069 -24.71042 -19.20853 -19.20538 -19.09583
  Beta  occ. eigenvalues --  -19.09204 -14.35944 -14.35621 -10.42417 -10.42000
  Beta  occ. eigenvalues --  -10.41387 -10.41233 -10.31244 -10.30955 -10.24979
  Beta  occ. eigenvalues --  -10.24737 -10.24714 -10.24438 -10.23154 -10.23103
  Beta  occ. eigenvalues --  -10.22677 -10.19210 -10.18919 -10.18847 -10.18433
  Beta  occ. eigenvalues --  -10.18347 -10.18257 -10.18182 -10.18109 -10.18031
  Beta  occ. eigenvalues --  -10.17949 -10.17911 -10.17809 -10.17685 -10.17477
  Beta  occ. eigenvalues --   -4.35632  -2.86045  -2.86030  -2.85904  -1.30375
  Beta  occ. eigenvalues --   -1.29769  -1.29459  -1.28924  -1.21676  -1.21546
  Beta  occ. eigenvalues --   -1.21219  -1.21092  -1.20765  -1.20602  -1.20368
  Beta  occ. eigenvalues --   -1.20262  -1.11979  -1.11573  -0.97233  -0.96012
  Beta  occ. eigenvalues --   -0.93864  -0.92716  -0.86351  -0.85153  -0.84496
  Beta  occ. eigenvalues --   -0.79205  -0.77680  -0.76189  -0.75288  -0.74178
  Beta  occ. eigenvalues --   -0.73929  -0.73703  -0.72864  -0.70519  -0.69848
  Beta  occ. eigenvalues --   -0.69010  -0.66517  -0.65540  -0.64660  -0.64495
  Beta  occ. eigenvalues --   -0.63583  -0.60924  -0.60355  -0.60111  -0.59107
  Beta  occ. eigenvalues --   -0.58711  -0.58537  -0.58302  -0.58133  -0.58073
  Beta  occ. eigenvalues --   -0.57789  -0.57555  -0.57360  -0.56760  -0.56047
  Beta  occ. eigenvalues --   -0.55893  -0.55079  -0.53294  -0.52651  -0.52351
  Beta  occ. eigenvalues --   -0.50639  -0.50084  -0.49647  -0.48867  -0.48540
  Beta  occ. eigenvalues --   -0.47799  -0.46833  -0.46577  -0.46047  -0.46016
  Beta  occ. eigenvalues --   -0.45761  -0.45443  -0.45364  -0.45239  -0.45162
  Beta  occ. eigenvalues --   -0.45063  -0.44707  -0.44636  -0.44431  -0.44300
  Beta  occ. eigenvalues --   -0.43999  -0.43650  -0.43340  -0.42899  -0.42619
  Beta  occ. eigenvalues --   -0.41888  -0.41611  -0.41396  -0.41349  -0.41212
  Beta  occ. eigenvalues --   -0.41078  -0.41036  -0.40980  -0.40742  -0.40377
  Beta  occ. eigenvalues --   -0.40321  -0.40173  -0.40042  -0.39572  -0.39526
  Beta  occ. eigenvalues --   -0.39204  -0.38970  -0.38768  -0.38640  -0.38193
  Beta  occ. eigenvalues --   -0.38090  -0.38060  -0.37479  -0.37290  -0.37199
  Beta  occ. eigenvalues --   -0.36655  -0.36550  -0.36129  -0.35469  -0.35210
  Beta  occ. eigenvalues --   -0.34689  -0.34516  -0.34386  -0.34101  -0.33507
  Beta  occ. eigenvalues --   -0.33402  -0.33135  -0.32785  -0.30947  -0.28091
  Beta  occ. eigenvalues --   -0.27174  -0.25733  -0.25214  -0.24950  -0.24680
  Beta  occ. eigenvalues --   -0.24625  -0.24408  -0.23558  -0.23090
  Beta virt. eigenvalues --   -0.08939  -0.02455  -0.02006  -0.00229  -0.00045
  Beta virt. eigenvalues --    0.00547   0.00936   0.03139   0.03783   0.05962
  Beta virt. eigenvalues --    0.07275   0.08921   0.09876   0.10156   0.10640
  Beta virt. eigenvalues --    0.11103   0.11692   0.11919   0.12317   0.13142
  Beta virt. eigenvalues --    0.13547   0.13934   0.14108   0.14474   0.14650
  Beta virt. eigenvalues --    0.15004   0.15167   0.15351   0.15742   0.16136
  Beta virt. eigenvalues --    0.16208   0.16694   0.16801   0.17218   0.17592
  Beta virt. eigenvalues --    0.17961   0.18274   0.18561   0.18926   0.19010
  Beta virt. eigenvalues --    0.19295   0.19516   0.19836   0.19892   0.20458
  Beta virt. eigenvalues --    0.20647   0.21537   0.21820   0.22206   0.22504
  Beta virt. eigenvalues --    0.22676   0.22869   0.23071   0.23294   0.23923
  Beta virt. eigenvalues --    0.24142   0.24744   0.25268   0.25927   0.26658
  Beta virt. eigenvalues --    0.26843   0.27031   0.27950   0.28278   0.28702
  Beta virt. eigenvalues --    0.30011   0.31075   0.31235   0.31571   0.31641
  Beta virt. eigenvalues --    0.32951   0.33385   0.33918   0.34103   0.34547
  Beta virt. eigenvalues --    0.35687   0.35961   0.36556   0.37292   0.38394
  Beta virt. eigenvalues --    0.41792   0.45277   0.45520   0.46035   0.47346
  Beta virt. eigenvalues --    0.48049   0.48924   0.49188   0.49971   0.50111
  Beta virt. eigenvalues --    0.50890   0.51332   0.51617   0.51811   0.52076
  Beta virt. eigenvalues --    0.52586   0.53146   0.53295   0.53375   0.53962
  Beta virt. eigenvalues --    0.54290   0.54497   0.54781   0.55348   0.56215
  Beta virt. eigenvalues --    0.56549   0.56753   0.56801   0.57220   0.57754
  Beta virt. eigenvalues --    0.57974   0.58413   0.58687   0.59213   0.59684
  Beta virt. eigenvalues --    0.60009   0.60082   0.60677   0.61114   0.61687
  Beta virt. eigenvalues --    0.61790   0.62213   0.62368   0.62496   0.63170
  Beta virt. eigenvalues --    0.63576   0.64090   0.64515   0.65093   0.65990
  Beta virt. eigenvalues --    0.66460   0.66729   0.67722   0.67819   0.68708
  Beta virt. eigenvalues --    0.69343   0.69637   0.69951   0.71604   0.72143
  Beta virt. eigenvalues --    0.72747   0.73237   0.73392   0.74756   0.75330
  Beta virt. eigenvalues --    0.75684   0.76088   0.76379   0.76915   0.78859
  Beta virt. eigenvalues --    0.79229   0.80317   0.80683   0.81281   0.81878
  Beta virt. eigenvalues --    0.82676   0.84000   0.84349   0.84670   0.84961
  Beta virt. eigenvalues --    0.85084   0.85577   0.85709   0.86080   0.86244
  Beta virt. eigenvalues --    0.86963   0.87413   0.88246   0.88957   0.89106
  Beta virt. eigenvalues --    0.90001   0.90326   0.90637   0.90806   0.91546
  Beta virt. eigenvalues --    0.92163   0.92665   0.93155   0.93595   0.94271
  Beta virt. eigenvalues --    0.94899   0.95135   0.95593   0.95973   0.96418
  Beta virt. eigenvalues --    0.96895   0.97215   0.98276   0.98609   0.98924
  Beta virt. eigenvalues --    1.00146   1.00791   1.01232   1.01964   1.02657
  Beta virt. eigenvalues --    1.02907   1.03387   1.04072   1.05437   1.06074
  Beta virt. eigenvalues --    1.07627   1.07857   1.08335   1.08685   1.09283
  Beta virt. eigenvalues --    1.09813   1.10222   1.10840   1.12244   1.12759
  Beta virt. eigenvalues --    1.13018   1.13513   1.13822   1.14535   1.15396
  Beta virt. eigenvalues --    1.15625   1.16022   1.17028   1.17617   1.18054
  Beta virt. eigenvalues --    1.18639   1.19252   1.19457   1.19933   1.21227
  Beta virt. eigenvalues --    1.21588   1.22084   1.22669   1.22808   1.23147
  Beta virt. eigenvalues --    1.23685   1.24713   1.25483   1.25858   1.26775
  Beta virt. eigenvalues --    1.27174   1.27816   1.28557   1.29110   1.29478
  Beta virt. eigenvalues --    1.30486   1.30688   1.31408   1.31619   1.32165
  Beta virt. eigenvalues --    1.32900   1.33264   1.33892   1.34180   1.34925
  Beta virt. eigenvalues --    1.35684   1.35964   1.36591   1.36874   1.37100
  Beta virt. eigenvalues --    1.37751   1.38411   1.38812   1.38965   1.39652
  Beta virt. eigenvalues --    1.39961   1.40955   1.41443   1.41750   1.42384
  Beta virt. eigenvalues --    1.42415   1.42709   1.43398   1.43706   1.44291
  Beta virt. eigenvalues --    1.44742   1.45413   1.45738   1.46055   1.46302
  Beta virt. eigenvalues --    1.46736   1.47006   1.48430   1.48467   1.49020
  Beta virt. eigenvalues --    1.49311   1.49614   1.49809   1.50470   1.50501
  Beta virt. eigenvalues --    1.51371   1.51788   1.52377   1.52780   1.53377
  Beta virt. eigenvalues --    1.54540   1.55257   1.55277   1.57016   1.58739
  Beta virt. eigenvalues --    1.59109   1.61206   1.61778   1.62807   1.63420
  Beta virt. eigenvalues --    1.64602   1.65271   1.66692   1.67014   1.67997
  Beta virt. eigenvalues --    1.68282   1.68918   1.69208   1.69731   1.70117
  Beta virt. eigenvalues --    1.70708   1.71269   1.71623   1.72513   1.73065
  Beta virt. eigenvalues --    1.73685   1.74164   1.74764   1.75739   1.76230
  Beta virt. eigenvalues --    1.76565   1.77673   1.78432   1.78649   1.79365
  Beta virt. eigenvalues --    1.80558   1.80646   1.81308   1.82449   1.83118
  Beta virt. eigenvalues --    1.83483   1.83597   1.84029   1.84306   1.84712
  Beta virt. eigenvalues --    1.84813   1.85120   1.85400   1.85620   1.86217
  Beta virt. eigenvalues --    1.86329   1.86915   1.87120   1.87815   1.88353
  Beta virt. eigenvalues --    1.88762   1.89334   1.90070   1.90750   1.91128
  Beta virt. eigenvalues --    1.91269   1.91952   1.92131   1.92740   1.93046
  Beta virt. eigenvalues --    1.93564   1.93998   1.94836   1.95430   1.96415
  Beta virt. eigenvalues --    1.96954   1.97917   1.98511   1.98832   1.99185
  Beta virt. eigenvalues --    1.99662   2.00330   2.00392   2.00606   2.00697
  Beta virt. eigenvalues --    2.00937   2.01363   2.01697   2.02034   2.02633
  Beta virt. eigenvalues --    2.03163   2.04086   2.04329   2.05101   2.06096
  Beta virt. eigenvalues --    2.06277   2.06344   2.06597   2.06996   2.07185
  Beta virt. eigenvalues --    2.07302   2.07690   2.07981   2.08777   2.09405
  Beta virt. eigenvalues --    2.10328   2.10511   2.11520   2.11752   2.13199
  Beta virt. eigenvalues --    2.14079   2.14288   2.14581   2.15034   2.15242
  Beta virt. eigenvalues --    2.15923   2.16842   2.17095   2.17283   2.17898
  Beta virt. eigenvalues --    2.18354   2.18730   2.19461   2.19782   2.19926
  Beta virt. eigenvalues --    2.20677   2.21199   2.22104   2.22482   2.22628
  Beta virt. eigenvalues --    2.24685   2.24862   2.25585   2.25992   2.26442
  Beta virt. eigenvalues --    2.26727   2.28661   2.29829   2.30613   2.31196
  Beta virt. eigenvalues --    2.31289   2.31566   2.32053   2.33545   2.34244
  Beta virt. eigenvalues --    2.34415   2.34857   2.35069   2.37143   2.37646
  Beta virt. eigenvalues --    2.37922   2.38723   2.39273   2.39506   2.40509
  Beta virt. eigenvalues --    2.42039   2.42375   2.42943   2.43379   2.44276
  Beta virt. eigenvalues --    2.45332   2.47487   2.47818   2.49207   2.50491
  Beta virt. eigenvalues --    2.52274   2.52932   2.54753   2.55504   2.56419
  Beta virt. eigenvalues --    2.57771   2.58076   2.59013   2.59396   2.59553
  Beta virt. eigenvalues --    2.60699   2.60735   2.61925   2.63323   2.64620
  Beta virt. eigenvalues --    2.65523   2.66274   2.68936   2.70401   2.71543
  Beta virt. eigenvalues --    2.72771   2.73056   2.73400   2.74449   2.75012
  Beta virt. eigenvalues --    2.75514   2.75753   2.77300   2.77428   2.79990
  Beta virt. eigenvalues --    2.80657   2.81371   2.81601   2.82460   2.83164
  Beta virt. eigenvalues --    2.83999   2.84402   2.84532   2.85237   2.86364
  Beta virt. eigenvalues --    2.87222   2.88411   2.88660   2.91845   2.93505
  Beta virt. eigenvalues --    2.94087   2.94582   2.96147   2.99261   3.02805
  Beta virt. eigenvalues --    3.04665   3.04992   3.05645   3.05847   3.06549
  Beta virt. eigenvalues --    3.07087   3.08071   3.08379   3.12824   3.13819
  Beta virt. eigenvalues --    3.14354   3.17020   3.20973   3.21188   3.22237
  Beta virt. eigenvalues --    3.23247   3.26051   3.26822   3.41517   3.41793
  Beta virt. eigenvalues --    6.81868
          Condensed to atoms (all electrons):
          Atomic-Atomic Spin Densities.
 Mulliken charges and spin densities:
               1          2
     1  Cu   0.526646   0.568946
     2  N   -0.484706   0.064978
     3  C   -0.113815   0.000177
     4  H    0.188903   0.000104
     5  O   -0.474325   0.001596
     6  F   -0.293812  -0.000079
     7  F   -0.302021   0.000174
     8  O   -0.477472   0.002038
     9  N   -0.482904   0.060796
    10  C   -0.077988   0.002596
    11  H    0.204572   0.000189
    12  H    0.200597  -0.000121
    13  C    0.627685  -0.005334
    14  O   -0.655873   0.158794
    15  F   -0.307247   0.000629
    16  O   -0.645489   0.126634
    17  F   -0.304665   0.000198
    18  C   -0.104689   0.001329
    19  F   -0.306064   0.000277
    20  C    0.625667  -0.003774
    21  C   -0.078313   0.003042
    22  H    0.201595   0.000316
    23  H    0.200362  -0.000174
    24  F   -0.289576   0.000021
    25  F   -0.291643   0.000138
    26  C   -0.105024  -0.000635
    27  H    0.203996  -0.000102
    28  F   -0.293226  -0.000010
    29  F   -0.301545   0.001610
    30  F   -0.304166  -0.000076
    31  F   -0.283885  -0.000169
    32  F   -0.288582  -0.000035
    33  C    0.169050   0.000458
    34  C   -0.183382  -0.000212
    35  H    0.164399  -0.000081
    36  C   -0.147020   0.000071
    37  H    0.156923  -0.000002
    38  C   -0.146649  -0.000201
    39  H    0.154350   0.000009
    40  C   -0.151131   0.000074
    41  H    0.153988  -0.000002
    42  C   -0.207965  -0.000276
    43  H    0.154384   0.000025
    44  C   -0.476278  -0.000307
    45  H    0.187717   0.000020
    46  H    0.187488  -0.000014
    47  H    0.186652   0.000006
    48  C   -0.477836  -0.000502
    49  H    0.190946  -0.000033
    50  H    0.196746  -0.000002
    51  H    0.189763   0.000041
    52  C    0.171987   0.000395
    53  C   -0.211512  -0.000206
    54  H    0.151420   0.000016
    55  C   -0.152769   0.000024
    56  H    0.151028   0.000001
    57  C   -0.147828  -0.000156
    58  H    0.151946   0.000007
    59  C   -0.153293   0.000011
    60  H    0.152164  -0.000002
    61  C   -0.175530  -0.000202
    62  H    0.157191  -0.000027
    63  C   -0.048953  -0.006223
    64  H    0.200125   0.007381
    65  C    0.897578   0.002435
    66  C    0.905368   0.004058
    67  C   -0.050562  -0.004886
    68  H    0.164516   0.005415
    69  C    0.905229   0.009108
    70  C    0.916753  -0.000296
 Sum of Mulliken charges =   0.00000   1.00000
 Mulliken charges and spin densities with hydrogens summed into heavy atoms:
               1          2
     1  Cu   0.526646   0.568946
     2  N   -0.484706   0.064978
     3  C    0.075088   0.000281
     5  O   -0.474325   0.001596
     6  F   -0.293812  -0.000079
     7  F   -0.302021   0.000174
     8  O   -0.477472   0.002038
     9  N   -0.482904   0.060796
    10  C    0.327181   0.002664
    13  C    0.627685  -0.005334
    14  O   -0.655873   0.158794
    15  F   -0.307247   0.000629
    16  O   -0.645489   0.126634
    17  F   -0.304665   0.000198
    18  C   -0.104689   0.001329
    19  F   -0.306064   0.000277
    20  C    0.625667  -0.003774
    21  C    0.323644   0.003184
    24  F   -0.289576   0.000021
    25  F   -0.291643   0.000138
    26  C    0.098973  -0.000736
    28  F   -0.293226  -0.000010
    29  F   -0.301545   0.001610
    30  F   -0.304166  -0.000076
    31  F   -0.283885  -0.000169
    32  F   -0.288582  -0.000035
    33  C    0.169050   0.000458
    34  C   -0.018983  -0.000293
    36  C    0.009904   0.000070
    38  C    0.007702  -0.000192
    40  C    0.002856   0.000071
    42  C   -0.053581  -0.000251
    44  C    0.085579  -0.000295
    48  C    0.099619  -0.000496
    52  C    0.171987   0.000395
    53  C   -0.060092  -0.000189
    55  C   -0.001741   0.000025
    57  C    0.004118  -0.000149
    59  C   -0.001129   0.000009
    61  C   -0.018339  -0.000229
    63  C    0.151172   0.001158
    65  C    0.897578   0.002435
    66  C    0.905368   0.004058
    67  C    0.113954   0.000529
    69  C    0.905229   0.009108
    70  C    0.916753  -0.000296
 APT charges:
               1
     1  Cu   1.439153
     2  N   -0.928823
     3  C    0.412525
     4  H    0.030472
     5  O   -0.976171
     6  F   -0.623881
     7  F   -0.642027
     8  O   -0.976519
     9  N   -0.923846
    10  C    0.403509
    11  H    0.023398
    12  H   -0.025555
    13  C    1.058845
    14  O   -0.973767
    15  F   -0.681034
    16  O   -1.020448
    17  F   -0.619607
    18  C    0.060323
    19  F   -0.655403
    20  C    1.034708
    21  C    0.405458
    22  H    0.020505
    23  H   -0.027684
    24  F   -0.615238
    25  F   -0.602061
    26  C    0.402917
    27  H    0.038338
    28  F   -0.665079
    29  F   -0.675423
    30  F   -0.641981
    31  F   -0.611504
    32  F   -0.579409
    33  C   -0.048239
    34  C   -0.053446
    35  H    0.092086
    36  C   -0.007740
    37  H    0.029487
    38  C   -0.020235
    39  H    0.028862
    40  C   -0.027820
    41  H    0.027168
    42  C   -0.070321
    43  H    0.043503
    44  C    0.038023
    45  H    0.027612
    46  H    0.022516
    47  H    0.002127
    48  C    0.011398
    49  H    0.017137
    50  H    0.010233
    51  H    0.023637
    52  C   -0.039937
    53  C   -0.069122
    54  H    0.042242
    55  C   -0.030835
    56  H    0.024531
    57  C   -0.018466
    58  H    0.027012
    59  C   -0.017915
    60  H    0.031556
    61  C   -0.036781
    62  H    0.090071
    63  C    0.390769
    64  H    0.038450
    65  C    1.763941
    66  C    1.833400
    67  C    0.501079
    68  H   -0.075102
    69  C    1.834006
    70  C    1.700424
 Sum of APT charges =   0.00000
 APT charges with hydrogens summed into heavy atoms:
               1
     1  Cu   1.439153
     2  N   -0.928823
     3  C    0.442996
     5  O   -0.976171
     6  F   -0.623881
     7  F   -0.642027
     8  O   -0.976519
     9  N   -0.923846
    10  C    0.401352
    13  C    1.058845
    14  O   -0.973767
    15  F   -0.681034
    16  O   -1.020448
    17  F   -0.619607
    18  C    0.060323
    19  F   -0.655403
    20  C    1.034708
    21  C    0.398279
    24  F   -0.615238
    25  F   -0.602061
    26  C    0.441255
    28  F   -0.665079
    29  F   -0.675423
    30  F   -0.641981
    31  F   -0.611504
    32  F   -0.579409
    33  C   -0.048239
    34  C    0.038640
    36  C    0.021748
    38  C    0.008627
    40  C   -0.000652
    42  C   -0.026818
    44  C    0.090277
    48  C    0.062404
    52  C   -0.039937
    53  C   -0.026880
    55  C   -0.006305
    57  C    0.008545
    59  C    0.013641
    61  C    0.053290
    63  C    0.429218
    65  C    1.763941
    66  C    1.833400
    67  C    0.425977
    69  C    1.834006
    70  C    1.700424
 Electronic spatial extent (au):  <R**2>=         162417.7846
 Charge=              0.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=              2.3397    Y=            -15.1632    Z=             -3.3448  Tot=             15.7030
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=           -261.1342   YY=           -465.1201   ZZ=           -294.5762
   XY=              9.7599   XZ=             13.1822   YZ=           -138.4045
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             79.1427   YY=           -124.8433   ZZ=             45.7006
   XY=              9.7599   XZ=             13.1822   YZ=           -138.4045
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=           -399.7218  YYY=          -7790.3034  ZZZ=          -6061.4441  XYY=           -102.3175
  XXY=          -1956.6136  XXZ=          -1975.6479  XZZ=            -51.6762  YZZ=          -3002.0542
  YYZ=          -3675.8618  XYZ=             67.2044
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=          -6182.1207 YYYY=        -111137.6297 ZZZZ=         -98458.4569 XXXY=          -2810.1127
 XXXZ=          -3019.6061 YYYX=          -2699.1067 YYYZ=         -60005.4344 ZZZX=          -2168.6477
 ZZZY=         -50516.7287 XXYY=         -17157.6413 XXZZ=         -17497.9847 YYZZ=         -45045.1957
 XXYZ=         -14818.1666 YYXZ=           -615.4986 ZZXY=           -386.2890
 N-N= 7.602219276752D+03 E-N=-2.193013345620D+04  KE= 2.763678820070D+03
  Exact polarizability: 390.609 -25.094 465.529  37.436  20.621 382.246
 Approx polarizability: 468.175 -29.294 555.080  48.347  25.327 414.483
                          Isotropic Fermi Contact Couplings
        Atom                 a.u.       MegaHertz       Gauss      10(-4) cm-1
     1  Cu(63)             0.00000      -0.00346      -0.00123      -0.00115
     2  N(14)              0.09857      31.84832      11.36427      10.62346
     3  C(13)              0.00214       2.40057       0.85658       0.80074
     4  H(1)               0.00018       0.82090       0.29292       0.27382
     5  O(17)              0.00234      -1.41953      -0.50653      -0.47351
     6  F(19)             -0.00008      -0.32669      -0.11657      -0.10897
     7  F(19)             -0.00004      -0.18028      -0.06433      -0.06013
     8  O(17)              0.00225      -1.36640      -0.48757      -0.45578
     9  N(14)              0.09227      29.81429      10.63848       9.94498
    10  C(13)              0.00182       2.04146       0.72844       0.68096
    11  H(1)               0.00005       0.23607       0.08424       0.07874
    12  H(1)              -0.00005      -0.23035      -0.08219      -0.07684
    13  C(13)              0.00371       4.16886       1.48755       1.39058
    14  O(17)              0.06861     -41.59089     -14.84066     -13.87323
    15  F(19)              0.00057       2.39042       0.85296       0.79736
    16  O(17)              0.07107     -43.08537     -15.37393     -14.37173
    17  F(19)              0.00000      -0.00923      -0.00329      -0.00308
    18  C(13)              0.00015       0.16649       0.05941       0.05553
    19  F(19)              0.00014       0.60894       0.21728       0.20312
    20  C(13)              0.00472       5.30969       1.89463       1.77112
    21  C(13)              0.00231       2.60097       0.92809       0.86759
    22  H(1)               0.00011       0.47697       0.17020       0.15910
    23  H(1)              -0.00007      -0.30130      -0.10751      -0.10050
    24  F(19)             -0.00020      -0.82229      -0.29341      -0.27428
    25  F(19)             -0.00006      -0.23306      -0.08316      -0.07774
    26  C(13)              0.00253       2.84902       1.01660       0.95033
    27  H(1)               0.00036       1.61973       0.57796       0.54028
    28  F(19)             -0.00009      -0.37987      -0.13555      -0.12671
    29  F(19)              0.00183       7.70689       2.75001       2.57074
    30  F(19)             -0.00026      -1.09742      -0.39159      -0.36606
    31  F(19)             -0.00116      -4.86573      -1.73621      -1.62303
    32  F(19)             -0.00005      -0.19822      -0.07073      -0.06612
    33  C(13)              0.00010       0.11016       0.03931       0.03674
    34  C(13)             -0.00008      -0.09054      -0.03231      -0.03020
    35  H(1)               0.00000       0.01071       0.00382       0.00357
    36  C(13)              0.00001       0.01084       0.00387       0.00362
    37  H(1)               0.00000      -0.00480      -0.00171      -0.00160
    38  C(13)             -0.00003      -0.03393      -0.01211      -0.01132
    39  H(1)               0.00000       0.01236       0.00441       0.00412
    40  C(13)              0.00002       0.01822       0.00650       0.00608
    41  H(1)               0.00000      -0.00187      -0.00067      -0.00062
    42  C(13)             -0.00004      -0.05020      -0.01791      -0.01674
    43  H(1)               0.00000       0.00973       0.00347       0.00325
    44  C(13)             -0.00025      -0.28207      -0.10065      -0.09409
    45  H(1)               0.00002       0.10972       0.03915       0.03660
    46  H(1)               0.00000       0.00621       0.00222       0.00207
    47  H(1)               0.00001       0.02532       0.00903       0.00844
    48  C(13)             -0.00044      -0.49066      -0.17508      -0.16367
    49  H(1)              -0.00001      -0.03200      -0.01142      -0.01067
    50  H(1)               0.00000       0.01604       0.00572       0.00535
    51  H(1)               0.00003       0.14797       0.05280       0.04936
    52  C(13)              0.00008       0.09503       0.03391       0.03170
    53  C(13)             -0.00004      -0.04582      -0.01635      -0.01528
    54  H(1)               0.00000       0.01029       0.00367       0.00343
    55  C(13)              0.00000       0.00503       0.00179       0.00168
    56  H(1)               0.00000       0.00310       0.00111       0.00103
    57  C(13)             -0.00002      -0.02740      -0.00978      -0.00914
    58  H(1)               0.00000       0.00912       0.00325       0.00304
    59  C(13)              0.00000       0.00531       0.00189       0.00177
    60  H(1)               0.00000      -0.00077      -0.00028      -0.00026
    61  C(13)             -0.00004      -0.04849      -0.01730      -0.01617
    62  H(1)               0.00000       0.01073       0.00383       0.00358
    63  C(13)             -0.00253      -2.84303      -1.01446      -0.94833
    64  H(1)               0.00519      23.18879       8.27433       7.73495
    65  C(13)              0.00313       3.51590       1.25456       1.17278
    66  C(13)              0.00552       6.20987       2.21584       2.07139
    67  C(13)             -0.00215      -2.41723      -0.86253      -0.80630
    68  H(1)               0.00211       9.40917       3.35743       3.13856
    69  C(13)              0.01132      12.72129       4.53927       4.24336
    70  C(13)             -0.00071      -0.79618      -0.28410      -0.26558
 --------------------------------------------------------
       Center         ----  Spin Dipole Couplings  ----
                      3XX-RR        3YY-RR        3ZZ-RR
 --------------------------------------------------------
     1   Atom       -0.375520      1.490116     -1.114596
     2   Atom       -0.026294     -0.008062      0.034356
     3   Atom       -0.004112     -0.004700      0.008811
     4   Atom        0.000223     -0.002764      0.002540
     5   Atom       -0.013694      0.014776     -0.001082
     6   Atom       -0.002170      0.000802      0.001369
     7   Atom       -0.001840      0.001592      0.000248
     8   Atom       -0.008811      0.020824     -0.012013
     9   Atom       -0.043248      0.057607     -0.014359
    10   Atom       -0.001278      0.000561      0.000717
    11   Atom       -0.000909     -0.000548      0.001457
    12   Atom        0.000584     -0.000674      0.000090
    13   Atom       -0.012691      0.016273     -0.003582
    14   Atom        0.443914     -0.278824     -0.165090
    15   Atom       -0.004118      0.004682     -0.000564
    16   Atom       -0.182399      0.382546     -0.200147
    17   Atom        0.001714      0.001262     -0.002976
    18   Atom       -0.002660      0.004974     -0.002313
    19   Atom       -0.001563      0.000707      0.000857
    20   Atom       -0.011110      0.015402     -0.004292
    21   Atom       -0.002000      0.003913     -0.001913
    22   Atom       -0.000973      0.000399      0.000574
    23   Atom        0.000366      0.000587     -0.000953
    24   Atom        0.002227     -0.001572     -0.000654
    25   Atom        0.000134     -0.000427      0.000292
    26   Atom       -0.003401     -0.001337      0.004738
    27   Atom        0.001534     -0.001232     -0.000303
    28   Atom        0.000486      0.000531     -0.001017
    29   Atom        0.009016     -0.003020     -0.005996
    30   Atom        0.001610     -0.000123     -0.001487
    31   Atom        0.001387     -0.002919      0.001532
    32   Atom       -0.000553      0.000599     -0.000045
    33   Atom       -0.003183     -0.002994      0.006177
    34   Atom       -0.002239     -0.001548      0.003788
    35   Atom       -0.002495     -0.001137      0.003632
    36   Atom       -0.001008     -0.000853      0.001862
    37   Atom       -0.000728     -0.000284      0.001012
    38   Atom       -0.000444     -0.000736      0.001180
    39   Atom       -0.000194     -0.000509      0.000703
    40   Atom       -0.000533     -0.001025      0.001558
    41   Atom       -0.000219     -0.000606      0.000825
    42   Atom       -0.001352     -0.001415      0.002768
    43   Atom       -0.001261     -0.000637      0.001898
    44   Atom       -0.001042      0.001909     -0.000868
    45   Atom       -0.000826      0.001603     -0.000777
    46   Atom       -0.000832      0.001388     -0.000555
    47   Atom       -0.001036      0.001771     -0.000735
    48   Atom       -0.000825      0.002093     -0.001267
    49   Atom       -0.000674      0.001529     -0.000855
    50   Atom       -0.000020      0.001524     -0.001503
    51   Atom       -0.000344      0.001290     -0.000946
    52   Atom       -0.002983     -0.001941      0.004924
    53   Atom       -0.001472     -0.000787      0.002259
    54   Atom       -0.001236      0.000145      0.001092
    55   Atom       -0.000698     -0.000756      0.001454
    56   Atom       -0.000331     -0.000444      0.000774
    57   Atom       -0.000689     -0.000767      0.001456
    58   Atom       -0.000386     -0.000522      0.000908
    59   Atom       -0.001138     -0.001099      0.002236
    60   Atom       -0.000825     -0.000685      0.001510
    61   Atom       -0.002030     -0.002041      0.004071
    62   Atom       -0.001873     -0.002388      0.004261
    63   Atom       -0.003041      0.013219     -0.010178
    64   Atom       -0.003544      0.010245     -0.006701
    65   Atom        0.000956     -0.000683     -0.000274
    66   Atom       -0.005155      0.001146      0.004009
    67   Atom        0.016237     -0.006673     -0.009565
    68   Atom        0.009285     -0.003731     -0.005553
    69   Atom       -0.002673      0.002724     -0.000051
    70   Atom        0.002507     -0.001544     -0.000963
 --------------------------------------------------------
                        XY            XZ            YZ
 --------------------------------------------------------
     1   Atom        0.134097     -2.323073      0.402562
     2   Atom       -0.044172     -0.048662      0.085932
     3   Atom       -0.000415     -0.005927      0.000862
     4   Atom        0.000635     -0.005872      0.000101
     5   Atom       -0.008332     -0.011030      0.013552
     6   Atom       -0.000235     -0.000690      0.003713
     7   Atom       -0.001694     -0.001553     -0.000073
     8   Atom        0.012268     -0.007215     -0.003599
     9   Atom        0.046524     -0.020053     -0.081514
    10   Atom       -0.002689     -0.003007      0.003308
    11   Atom       -0.000496     -0.000797      0.001157
    12   Atom       -0.000987     -0.001622      0.001078
    13   Atom       -0.002593     -0.007139      0.001602
    14   Atom       -0.154624     -0.333877      0.072390
    15   Atom        0.000185      0.000382      0.005998
    16   Atom        0.214183     -0.065902     -0.188691
    17   Atom       -0.000579      0.000661      0.000017
    18   Atom       -0.000994     -0.001262      0.000626
    19   Atom       -0.002280      0.001521     -0.002869
    20   Atom        0.000316     -0.006269      0.003818
    21   Atom        0.002847     -0.001705     -0.002895
    22   Atom        0.000706     -0.000655     -0.001455
    23   Atom        0.001708     -0.000846     -0.001032
    24   Atom       -0.003912      0.003813     -0.002645
    25   Atom        0.001676      0.001753     -0.001727
    26   Atom        0.002441     -0.005007     -0.005369
    27   Atom        0.002136     -0.005713     -0.002600
    28   Atom        0.000681     -0.001356     -0.002516
    29   Atom        0.010903     -0.007948     -0.004433
    30   Atom        0.000562      0.000856      0.000182
    31   Atom        0.001713      0.004196      0.000941
    32   Atom        0.002371      0.001873      0.002573
    33   Atom       -0.000164      0.000095      0.000035
    34   Atom       -0.000059      0.000448     -0.001746
    35   Atom        0.000524     -0.000815     -0.002701
    36   Atom       -0.000295      0.000782     -0.001061
    37   Atom       -0.000303      0.000531     -0.001071
    38   Atom       -0.000148      0.001082     -0.000346
    39   Atom       -0.000141      0.000688     -0.000257
    40   Atom        0.000114      0.001084      0.000315
    41   Atom        0.000197      0.000829      0.000376
    42   Atom        0.000295      0.001374      0.001154
    43   Atom        0.000477      0.000895      0.001921
    44   Atom        0.000119     -0.000163      0.000561
    45   Atom        0.000225     -0.000025      0.000251
    46   Atom       -0.000126     -0.000093      0.000749
    47   Atom        0.000857      0.000236      0.001200
    48   Atom       -0.001272     -0.000256     -0.000179
    49   Atom       -0.000844      0.000140     -0.000533
    50   Atom       -0.002463      0.000607     -0.001105
    51   Atom       -0.001188     -0.000084      0.000090
    52   Atom        0.000198     -0.000783     -0.002313
    53   Atom       -0.000476      0.000959     -0.001766
    54   Atom       -0.000640      0.000874     -0.002156
    55   Atom       -0.000223      0.000788     -0.000700
    56   Atom       -0.000247      0.000668     -0.000543
    57   Atom       -0.000090      0.000666     -0.000033
    58   Atom        0.000004      0.000446      0.000031
    59   Atom       -0.000011      0.000196      0.000277
    60   Atom       -0.000001      0.000038      0.000588
    61   Atom       -0.000177     -0.000651     -0.000122
    62   Atom       -0.000363     -0.002197      0.000390
    63   Atom       -0.008461     -0.003048     -0.000194
    64   Atom       -0.001554     -0.002506     -0.000560
    65   Atom       -0.004451      0.004312     -0.001901
    66   Atom       -0.001664     -0.000701      0.007019
    67   Atom        0.006775      0.004341      0.000253
    68   Atom        0.000264     -0.000581     -0.000351
    69   Atom        0.007101     -0.005279     -0.009515
    70   Atom        0.003341      0.004323      0.001798
 --------------------------------------------------------


 ---------------------------------------------------------------------------------
              Anisotropic Spin Dipole Couplings in Principal Axis System
 ---------------------------------------------------------------------------------

       Atom             a.u.   MegaHertz   Gauss  10(-4) cm-1        Axes

              Baa    -3.1308  -443.270  -158.170  -147.859  0.6447 -0.0849  0.7597
     1 Cu(63) Bbb     1.4012   198.389    70.790    66.175  0.5091  0.7891 -0.3438
              Bcc     1.7296   244.881    87.380    81.684 -0.5703  0.6084  0.5519

              Baa    -0.0762    -2.941    -1.049    -0.981  0.1814  0.8136 -0.5523
     2 N(14)  Bbb    -0.0530    -2.046    -0.730    -0.682  0.9034  0.0840  0.4204
              Bcc     0.1293     4.986     1.779     1.663 -0.3885  0.5753  0.7198

              Baa    -0.0064    -0.862    -0.307    -0.287  0.9319  0.0446  0.3601
     3 C(13)  Bbb    -0.0048    -0.638    -0.228    -0.213 -0.0199  0.9972 -0.0720
              Bcc     0.0112     1.500     0.535     0.500 -0.3623  0.0600  0.9301

              Baa    -0.0048    -2.539    -0.906    -0.847  0.7486 -0.2689  0.6060
     4 H(1)   Bbb    -0.0026    -1.397    -0.499    -0.466  0.1879  0.9626  0.1950
              Bcc     0.0074     3.936     1.405     1.313 -0.6358 -0.0321  0.7712

              Baa    -0.0201     1.454     0.519     0.485  0.8699  0.0163  0.4929
     5 O(17)  Bbb    -0.0065     0.473     0.169     0.158 -0.3868 -0.5977  0.7023
              Bcc     0.0266    -1.928    -0.688    -0.643 -0.3060  0.8016  0.5136

              Baa    -0.0028    -1.403    -0.501    -0.468  0.4641 -0.6215  0.6312
     6 F(19)  Bbb    -0.0021    -1.043    -0.372    -0.348  0.8808  0.3995 -0.2542
              Bcc     0.0049     2.447     0.873     0.816 -0.0942  0.6739  0.7328

              Baa    -0.0032    -1.593    -0.568    -0.531  0.8623  0.3127  0.3984
     7 F(19)  Bbb     0.0007     0.367     0.131     0.122 -0.2510 -0.4194  0.8724
              Bcc     0.0024     1.226     0.438     0.409 -0.4399  0.8523  0.2831

              Baa    -0.0186     1.345     0.480     0.449  0.7066 -0.1570  0.6900
     8 O(17)  Bbb    -0.0076     0.548     0.195     0.183 -0.6120  0.3541  0.7072
              Bcc     0.0262    -1.892    -0.675    -0.631  0.3553  0.9220 -0.1541

              Baa    -0.0723    -2.788    -0.995    -0.930 -0.4831  0.5830  0.6532
     9 N(14)  Bbb    -0.0533    -2.054    -0.733    -0.685  0.8281  0.0621  0.5571
              Bcc     0.1255     4.841     1.728     1.615  0.2842  0.8101 -0.5128

              Baa    -0.0035    -0.469    -0.167    -0.157  0.8643  0.1947  0.4638
    10 C(13)  Bbb    -0.0026    -0.354    -0.126    -0.118  0.1579  0.7705 -0.6176
              Bcc     0.0061     0.824     0.294     0.275 -0.4776  0.6070  0.6352

              Baa    -0.0013    -0.670    -0.239    -0.224  0.8085  0.5883 -0.0134
    11 H(1)   Bbb    -0.0010    -0.535    -0.191    -0.179 -0.5163  0.6983 -0.4957
              Bcc     0.0023     1.205     0.430     0.402 -0.2823  0.4078  0.8684

              Baa    -0.0015    -0.784    -0.280    -0.262  0.2433 -0.6608  0.7100
    12 H(1)   Bbb    -0.0011    -0.613    -0.219    -0.205  0.6897  0.6326  0.3524
              Bcc     0.0026     1.397     0.499     0.466  0.6820 -0.4040 -0.6097

              Baa    -0.0167    -2.238    -0.798    -0.746  0.8794  0.0462  0.4739
    13 C(13)  Bbb    -0.0001    -0.013    -0.005    -0.004 -0.4619 -0.1586  0.8726
              Bcc     0.0168     2.250     0.803     0.751 -0.1154  0.9863  0.1181

              Baa    -0.3156    22.834     8.148     7.617  0.2018 -0.6294  0.7505
    14 O(17)  Bbb    -0.3080    22.287     7.953     7.434  0.3896  0.7546  0.5280
              Bcc     0.6236   -45.122   -16.101   -15.051  0.8986 -0.1859 -0.3975

              Baa    -0.0046    -2.305    -0.823    -0.769 -0.4265 -0.4852  0.7633
    15 F(19)  Bbb    -0.0040    -2.022    -0.721    -0.674  0.9040 -0.2554  0.3428
              Bcc     0.0086     4.327     1.544     1.443  0.0286  0.8363  0.5476

              Baa    -0.2578    18.655     6.657     6.223  0.5941  0.0380  0.8035
    16 O(17)  Bbb    -0.2529    18.303     6.531     6.105  0.7432 -0.4079 -0.5302
              Bcc     0.5108   -36.958   -13.187   -12.328  0.3076  0.9122 -0.2706

              Baa    -0.0031    -1.542    -0.550    -0.514 -0.1395 -0.0225  0.9900
    17 F(19)  Bbb     0.0009     0.453     0.162     0.151  0.5266  0.8450  0.0934
              Bcc     0.0022     1.088     0.388     0.363  0.8386 -0.5344  0.1060

              Baa    -0.0038    -0.507    -0.181    -0.169  0.7647  0.0408  0.6430
    18 C(13)  Bbb    -0.0014    -0.189    -0.067    -0.063 -0.6285 -0.1723  0.7585
              Bcc     0.0052     0.696     0.248     0.232 -0.1418  0.9842  0.1061

              Baa    -0.0030    -1.507    -0.538    -0.503  0.8020  0.5853  0.1191
    19 F(19)  Bbb    -0.0018    -0.899    -0.321    -0.300 -0.4516  0.4637  0.7623
              Bcc     0.0048     2.406     0.859     0.803 -0.3910  0.6651 -0.6362

              Baa    -0.0150    -2.013    -0.718    -0.672  0.8488 -0.0745  0.5234
    20 C(13)  Bbb    -0.0011    -0.153    -0.055    -0.051 -0.5276 -0.1815  0.8299
              Bcc     0.0161     2.166     0.773     0.723 -0.0331  0.9806  0.1934

              Baa    -0.0037    -0.491    -0.175    -0.164  0.7216 -0.0066  0.6923
    21 C(13)  Bbb    -0.0027    -0.367    -0.131    -0.122 -0.5883  0.5214  0.6182
              Bcc     0.0064     0.858     0.306     0.286  0.3650  0.8533 -0.3723

              Baa    -0.0013    -0.680    -0.243    -0.227  0.9386 -0.3387  0.0660
    22 H(1)   Bbb    -0.0010    -0.511    -0.182    -0.171  0.1912  0.6697  0.7176
              Bcc     0.0022     1.191     0.425     0.397 -0.2873 -0.6609  0.6933

              Baa    -0.0015    -0.785    -0.280    -0.262 -0.0235  0.4638  0.8857
    23 H(1)   Bbb    -0.0012    -0.644    -0.230    -0.215  0.7710 -0.5555  0.3113
              Bcc     0.0027     1.428     0.510     0.476  0.6363  0.6902 -0.3446

              Baa    -0.0041    -2.045    -0.730    -0.682  0.4149  0.8828  0.2204
    24 F(19)  Bbb    -0.0033    -1.651    -0.589    -0.551 -0.5453  0.0472  0.8369
              Bcc     0.0074     3.696     1.319     1.233  0.7284 -0.4674  0.5009

              Baa    -0.0035    -1.734    -0.619    -0.578 -0.5586  0.6223  0.5483
    25 F(19)  Bbb     0.0015     0.741     0.264     0.247  0.5440  0.7740 -0.3241
              Bcc     0.0020     0.994     0.355     0.331  0.6261 -0.1173  0.7709

              Baa    -0.0058    -0.777    -0.277    -0.259  0.8897  0.0583  0.4528
    26 C(13)  Bbb    -0.0044    -0.585    -0.209    -0.195 -0.2537  0.8877  0.3842
              Bcc     0.0101     1.362     0.486     0.454 -0.3796 -0.4568  0.8045

              Baa    -0.0053    -2.819    -1.006    -0.940  0.5958  0.1870  0.7810
    27 H(1)   Bbb    -0.0024    -1.258    -0.449    -0.420 -0.3897  0.9177  0.0776
              Bcc     0.0076     4.077     1.455     1.360  0.7022  0.3506 -0.6197

              Baa    -0.0030    -1.519    -0.542    -0.507  0.2112  0.5374  0.8165
    28 F(19)  Bbb    -0.0001    -0.043    -0.015    -0.014  0.8577 -0.5025  0.1089
              Bcc     0.0031     1.562     0.557     0.521  0.4688  0.6772 -0.5670

              Baa    -0.0096    -4.828    -1.723    -1.610 -0.5828  0.5839 -0.5652
    29 F(19)  Bbb    -0.0092    -4.610    -1.645    -1.538 -0.0672  0.6585  0.7496
              Bcc     0.0188     9.437     3.367     3.148  0.8098  0.4748 -0.3446

              Baa    -0.0017    -0.858    -0.306    -0.286 -0.2458 -0.0240  0.9690
    30 F(19)  Bbb    -0.0003    -0.144    -0.051    -0.048 -0.2658  0.9630 -0.0436
              Bcc     0.0020     1.002     0.358     0.334  0.9321  0.2683  0.2431

              Baa    -0.0036    -1.830    -0.653    -0.610 -0.4886  0.8378  0.2438
    31 F(19)  Bbb    -0.0024    -1.207    -0.431    -0.403 -0.5270 -0.5061  0.6828
              Bcc     0.0060     3.038     1.084     1.013  0.6954  0.2051  0.6888

              Baa    -0.0025    -1.234    -0.440    -0.412 -0.6079  0.7316 -0.3085
    32 F(19)  Bbb    -0.0022    -1.091    -0.389    -0.364 -0.6140 -0.1868  0.7669
              Bcc     0.0046     2.324     0.829     0.775  0.5035  0.6556  0.5628

              Baa    -0.0033    -0.440    -0.157    -0.147  0.8658  0.5003 -0.0105
    33 C(13)  Bbb    -0.0029    -0.389    -0.139    -0.130 -0.5003  0.8659  0.0019
              Bcc     0.0062     0.829     0.296     0.277  0.0101  0.0036  0.9999

              Baa    -0.0023    -0.308    -0.110    -0.103  0.9507 -0.2723 -0.1482
    34 C(13)  Bbb    -0.0020    -0.275    -0.098    -0.092  0.3025  0.9193  0.2518
              Bcc     0.0043     0.582     0.208     0.194  0.0677 -0.2843  0.9564

              Baa    -0.0027    -1.430    -0.510    -0.477  0.9093 -0.4120 -0.0589
    35 H(1)   Bbb    -0.0023    -1.223    -0.437    -0.408  0.3963  0.8137  0.4253
              Bcc     0.0050     2.653     0.947     0.885 -0.1273 -0.4101  0.9031

              Baa    -0.0012    -0.166    -0.059    -0.055  0.6340  0.7665  0.1024
    36 C(13)  Bbb    -0.0012    -0.160    -0.057    -0.053  0.7364 -0.5580 -0.3825
              Bcc     0.0024     0.326     0.116     0.109  0.2361 -0.3179  0.9183

              Baa    -0.0009    -0.474    -0.169    -0.158  0.2944  0.8655  0.4053
    37 H(1)   Bbb    -0.0009    -0.468    -0.167    -0.156  0.9255 -0.1525 -0.3466
              Bcc     0.0018     0.942     0.336     0.314  0.2382 -0.4772  0.8459

              Baa    -0.0010    -0.132    -0.047    -0.044  0.8818 -0.1122 -0.4581
    38 C(13)  Bbb    -0.0008    -0.106    -0.038    -0.035  0.1671  0.9826  0.0811
              Bcc     0.0018     0.238     0.085     0.080  0.4410 -0.1480  0.8852

              Baa    -0.0006    -0.303    -0.108    -0.101  0.8728  0.2416 -0.4241
    39 H(1)   Bbb    -0.0006    -0.299    -0.107    -0.100 -0.1344  0.9543  0.2669
              Bcc     0.0011     0.602     0.215     0.201  0.4692 -0.1759  0.8654

              Baa    -0.0011    -0.143    -0.051    -0.048  0.1836  0.9642 -0.1914
    40 C(13)  Bbb    -0.0010    -0.133    -0.047    -0.044  0.9031 -0.2424 -0.3544
              Bcc     0.0021     0.276     0.098     0.092  0.3881  0.1078  0.9153

              Baa    -0.0007    -0.374    -0.133    -0.125  0.2133  0.9153 -0.3416
    41 H(1)   Bbb    -0.0007    -0.359    -0.128    -0.120  0.8556 -0.3438 -0.3869
              Bcc     0.0014     0.733     0.261     0.244  0.4716  0.2098  0.8565

              Baa    -0.0018    -0.241    -0.086    -0.080  0.8040  0.4721 -0.3614
    42 C(13)  Bbb    -0.0017    -0.225    -0.080    -0.075 -0.5248  0.8492 -0.0583
              Bcc     0.0035     0.466     0.166     0.155  0.2794  0.2366  0.9306

              Baa    -0.0017    -0.891    -0.318    -0.297  0.0196  0.8783 -0.4777
    43 H(1)   Bbb    -0.0015    -0.797    -0.284    -0.266  0.9745 -0.1235 -0.1871
              Bcc     0.0032     1.688     0.602     0.563  0.2234  0.4619  0.8584

              Baa    -0.0012    -0.160    -0.057    -0.054  0.7681 -0.1422  0.6244
    44 C(13)  Bbb    -0.0008    -0.111    -0.039    -0.037 -0.6398 -0.1279  0.7579
              Bcc     0.0020     0.271     0.097     0.090  0.0279  0.9815  0.1892

              Baa    -0.0009    -0.468    -0.167    -0.156  0.8345 -0.1297  0.5355
    45 H(1)   Bbb    -0.0008    -0.412    -0.147    -0.137 -0.5437 -0.0370  0.8384
              Bcc     0.0016     0.880     0.314     0.293  0.0890  0.9909  0.1014

              Baa    -0.0009    -0.467    -0.167    -0.156  0.8086 -0.1440  0.5705
    46 H(1)   Bbb    -0.0008    -0.414    -0.148    -0.138 -0.5853 -0.2953  0.7551
              Bcc     0.0017     0.881     0.314     0.294 -0.0598  0.9445  0.3231

              Baa    -0.0013    -0.713    -0.254    -0.238  0.7542 -0.4070  0.5153
    47 H(1)   Bbb    -0.0011    -0.607    -0.217    -0.203 -0.6096 -0.1422  0.7799
              Bcc     0.0025     1.321     0.471     0.441  0.2441  0.9023  0.3553

              Baa    -0.0016    -0.213    -0.076    -0.071  0.6754  0.2668  0.6875
    48 C(13)  Bbb    -0.0010    -0.132    -0.047    -0.044 -0.6495 -0.2264  0.7259
              Bcc     0.0026     0.345     0.123     0.115 -0.3493  0.9368 -0.0204

              Baa    -0.0010    -0.533    -0.190    -0.178  0.6061  0.3526  0.7129
    49 H(1)   Bbb    -0.0009    -0.493    -0.176    -0.164  0.7314  0.1052 -0.6738
              Bcc     0.0019     1.027     0.366     0.342 -0.3126  0.9299 -0.1941

              Baa    -0.0020    -1.056    -0.377    -0.352  0.4970  0.5589  0.6639
    50 H(1)   Bbb    -0.0017    -0.885    -0.316    -0.295 -0.6548 -0.2605  0.7095
              Bcc     0.0036     1.940     0.692     0.647 -0.5694  0.7873 -0.2365

              Baa    -0.0010    -0.530    -0.189    -0.177  0.7148  0.3479  0.6066
    51 H(1)   Bbb    -0.0009    -0.494    -0.176    -0.165 -0.5218 -0.3121  0.7939
              Bcc     0.0019     1.024     0.365     0.342 -0.4655  0.8841  0.0415

              Baa    -0.0031    -0.411    -0.147    -0.137  0.9912  0.0637  0.1156
    52 C(13)  Bbb    -0.0026    -0.355    -0.127    -0.118 -0.0943  0.9548  0.2820
              Bcc     0.0057     0.766     0.273     0.255 -0.0924 -0.2905  0.9524

              Baa    -0.0017    -0.231    -0.082    -0.077  0.9439  0.3189 -0.0859
    53 C(13)  Bbb    -0.0016    -0.213    -0.076    -0.071 -0.2477  0.8556  0.4545
              Bcc     0.0033     0.444     0.158     0.148  0.2184 -0.4077  0.8866

              Baa    -0.0016    -0.860    -0.307    -0.287 -0.4034  0.6472  0.6468
    54 H(1)   Bbb    -0.0015    -0.792    -0.283    -0.264  0.8824  0.4624  0.0876
              Bcc     0.0031     1.652     0.590     0.551  0.2424 -0.6061  0.7576

              Baa    -0.0010    -0.129    -0.046    -0.043 -0.5371  0.7472  0.3915
    55 C(13)  Bbb    -0.0010    -0.128    -0.046    -0.043  0.7887  0.6094 -0.0811
              Bcc     0.0019     0.257     0.092     0.086  0.2992 -0.2652  0.9166

              Baa    -0.0007    -0.349    -0.125    -0.116 -0.4465  0.7469  0.4928
    56 H(1)   Bbb    -0.0006    -0.341    -0.122    -0.114  0.7996  0.5802 -0.1548
              Bcc     0.0013     0.690     0.246     0.230  0.4016 -0.3249  0.8563

              Baa    -0.0009    -0.123    -0.044    -0.041  0.8572  0.4588 -0.2342
    57 C(13)  Bbb    -0.0007    -0.098    -0.035    -0.033 -0.4355  0.8883  0.1462
              Bcc     0.0016     0.221     0.079     0.074  0.2750 -0.0233  0.9611

              Baa    -0.0005    -0.282    -0.101    -0.094  0.7323  0.6370 -0.2409
    58 H(1)   Bbb    -0.0005    -0.276    -0.099    -0.092 -0.6127  0.7706  0.1753
              Bcc     0.0010     0.559     0.199     0.186  0.2973  0.0192  0.9546

              Baa    -0.0012    -0.156    -0.056    -0.052  0.8516  0.5162 -0.0910
    59 C(13)  Bbb    -0.0011    -0.148    -0.053    -0.049 -0.5211  0.8525 -0.0402
              Bcc     0.0023     0.305     0.109     0.102  0.0569  0.0817  0.9950

              Baa    -0.0008    -0.448    -0.160    -0.150  0.5812  0.7872 -0.2064
    60 H(1)   Bbb    -0.0008    -0.437    -0.156    -0.146  0.8136 -0.5666  0.1301
              Bcc     0.0017     0.885     0.316     0.295  0.0145  0.2435  0.9698

              Baa    -0.0023    -0.303    -0.108    -0.101  0.7516  0.6535  0.0899
    61 C(13)  Bbb    -0.0019    -0.252    -0.090    -0.084 -0.6513  0.7568 -0.0557
              Bcc     0.0041     0.556     0.198     0.185 -0.1044 -0.0167  0.9944

              Baa    -0.0027    -1.461    -0.521    -0.487  0.7884  0.5762  0.2154
    62 H(1)   Bbb    -0.0023    -1.206    -0.430    -0.402 -0.5330  0.8147 -0.2283
              Bcc     0.0050     2.667     0.952     0.890 -0.3070  0.0652  0.9495

              Baa    -0.0118    -1.586    -0.566    -0.529  0.4595  0.1621  0.8733
    63 C(13)  Bbb    -0.0050    -0.677    -0.242    -0.226  0.7951  0.3632 -0.4858
              Bcc     0.0169     2.263     0.807     0.755 -0.3959  0.9175  0.0380

              Baa    -0.0082    -4.359    -1.555    -1.454  0.4929  0.0680  0.8674
    64 H(1)   Bbb    -0.0023    -1.202    -0.429    -0.401  0.8634  0.0851 -0.4973
              Bcc     0.0104     5.561     1.984     1.855 -0.1076  0.9941 -0.0167

              Baa    -0.0050    -0.675    -0.241    -0.225  0.7176  0.5459 -0.4325
    65 C(13)  Bbb    -0.0024    -0.317    -0.113    -0.106 -0.0634  0.6696  0.7400
              Bcc     0.0074     0.992     0.354     0.331  0.6936 -0.5037  0.5151

              Baa    -0.0059    -0.788    -0.281    -0.263  0.8327  0.4776 -0.2802
    66 C(13)  Bbb    -0.0040    -0.542    -0.193    -0.181 -0.5435  0.6085 -0.5782
              Bcc     0.0099     1.330     0.475     0.444 -0.1056  0.6337  0.7663

              Baa    -0.0106    -1.421    -0.507    -0.474 -0.2346  0.3472  0.9080
    67 C(13)  Bbb    -0.0081    -1.093    -0.390    -0.364 -0.1810  0.9021 -0.3917
              Bcc     0.0187     2.514     0.897     0.838  0.9551  0.2562  0.1488

              Baa    -0.0056    -3.008    -1.073    -1.003  0.0352  0.1761  0.9837
    68 H(1)   Bbb    -0.0037    -1.961    -0.700    -0.654 -0.0279  0.9841 -0.1751
              Bcc     0.0093     4.969     1.773     1.658  0.9990  0.0213 -0.0395

              Baa    -0.0085    -1.142    -0.407    -0.381 -0.3306  0.7229  0.6067
    69 C(13)  Bbb    -0.0068    -0.910    -0.325    -0.304  0.8343 -0.0767  0.5460
              Bcc     0.0153     2.052     0.732     0.684  0.4412  0.6867 -0.5777

              Baa    -0.0040    -0.541    -0.193    -0.181 -0.6352  0.3581  0.6844
    70 C(13)  Bbb    -0.0031    -0.409    -0.146    -0.137 -0.0951  0.8431 -0.5294
              Bcc     0.0071     0.951     0.339     0.317  0.7665  0.4013  0.5014


 ---------------------------------------------------------------------------------

 No NMR shielding tensors so no spin-rotation constants.
 Leave Link  601 at Sat Jun  6 01:20:37 2020, MaxMem=  2684354560 cpu:        25.4
