*****************************************************
*****************************************************
 
 
  welcome!!!  this is DeFT
 
 
      written by:

              Alain St-Amant
              Department of Chemistry
              University of Ottawa
              10 Marie Curie
              Ottawa, Ontario
              K1N 6N5
 
              (613) 564-2234
 
              st-amant@theory.chem.uottawa.ca
 
*****************************************************
*****************************************************




 oxygen atom (atoms with open shells tough to converge; diis not effective)     



 input in zmatrix form and angstroms

 using becke exchange/perdew correlation functional 

 the multiplicity of the system is   3

 using an scf mixing parameter of   .700

 the maximum number of iterations per geometry is  200

 the diis scheme has been turned off 




 number of orbital basis functions                =   19
 number of charge density fitting functions       =   44
 number of exchange/correlation fitting functions =   44

 cartesian coordinates (with basis sets):

 o         .0000000    .0000000    .0000000      a-oxygen (4,4;4,4)            
                                                 o-oxygen (7111/411/1*)        


 distance matrix in angstroms : 

                1 o   

     1 o       .000000



 cycle #    1, energy =      .0000000000      |delta E|      =   .0000000E+00
                                              max |delta P|  =   .0000000E+00
                                              diis (error)   =   .0000000E+00

 cycle #    2, energy =   -70.9843238807      |delta E|      =   .7098432E+02
                                              max |delta P|  =   .1546397E+01
                                              diis (error)   =   .0000000E+00

 cycle #    3, energy =   -74.4774478037      |delta E|      =   .3493124E+01
                                              max |delta P|  =   .1064927E+01
                                              diis (error)   =   .0000000E+00

 cycle #    4, energy =   -74.9270780655      |delta E|      =   .4496303E+00
                                              max |delta P|  =   .1887482E+00
                                              diis (error)   =   .0000000E+00

 cycle #    5, energy =   -75.0252541740      |delta E|      =   .9817611E-01
                                              max |delta P|  =   .5524564E-01
                                              diis (error)   =   .0000000E+00

 cycle #    6, energy =   -75.0773468849      |delta E|      =   .5209271E-01
                                              max |delta P|  =   .3471013E-01
                                              diis (error)   =   .0000000E+00

 cycle #    7, energy =   -75.0832541803      |delta E|      =   .5907295E-02
                                              max |delta P|  =   .1166213E-01
                                              diis (error)   =   .0000000E+00

 cycle #    8, energy =   -75.0895322476      |delta E|      =   .6278067E-02
                                              max |delta P|  =   .6592913E-02
                                              diis (error)   =   .0000000E+00

 cycle #    9, energy =   -75.0892893494      |delta E|      =   .2428982E-03
                                              max |delta P|  =   .3682902E-02
                                              diis (error)   =   .0000000E+00

 cycle #   10, energy =   -75.0902129267      |delta E|      =   .9235773E-03
                                              max |delta P|  =   .2610040E-02
                                              diis (error)   =   .0000000E+00

 cycle #   11, energy =   -75.0900154767      |delta E|      =   .1974500E-03
                                              max |delta P|  =   .2998250E-02
                                              diis (error)   =   .0000000E+00

 cycle #   12, energy =   -75.0901726822      |delta E|      =   .1572055E-03
                                              max |delta P|  =   .2821197E-02
                                              diis (error)   =   .0000000E+00

 cycle #   13, energy =   -75.0901088781      |delta E|      =   .6380402E-04
                                              max |delta P|  =   .3013614E-02
                                              diis (error)   =   .0000000E+00

 cycle #   14, energy =   -75.0901316414      |delta E|      =   .2276325E-04
                                              max |delta P|  =   .3279034E-02
                                              diis (error)   =   .0000000E+00

 cycle #   15, energy =   -75.0901071090      |delta E|      =   .2453238E-04
                                              max |delta P|  =   .3504284E-02
                                              diis (error)   =   .0000000E+00

 cycle #   16, energy =   -75.0901018124      |delta E|      =   .5296611E-05
                                              max |delta P|  =   .3731484E-02
                                              diis (error)   =   .0000000E+00

 cycle #   17, energy =   -75.0900854681      |delta E|      =   .1634426E-04
                                              max |delta P|  =   .3934835E-02
                                              diis (error)   =   .0000000E+00

 cycle #   18, energy =   -75.0900725632      |delta E|      =   .1290496E-04
                                              max |delta P|  =   .4117365E-02
                                              diis (error)   =   .0000000E+00

 cycle #   19, energy =   -75.0900556807      |delta E|      =   .1688249E-04
                                              max |delta P|  =   .4267953E-02
                                              diis (error)   =   .0000000E+00

 cycle #   20, energy =   -75.0900361775      |delta E|      =   .1950322E-04
                                              max |delta P|  =   .4370080E-02
                                              diis (error)   =   .0000000E+00

 cycle #   21, energy =   -75.0900208728      |delta E|      =   .1530466E-04
                                              max |delta P|  =   .4403215E-02
                                              diis (error)   =   .0000000E+00

 cycle #   22, energy =   -75.0900303536      |delta E|      =   .9480791E-05
                                              max |delta P|  =   .4461298E-02
                                              diis (error)   =   .0000000E+00

 cycle #   23, energy =   -75.0900047665      |delta E|      =   .2558711E-04
                                              max |delta P|  =   .4515388E-02
                                              diis (error)   =   .0000000E+00

 cycle #   24, energy =   -75.0899845030      |delta E|      =   .2026346E-04
                                              max |delta P|  =   .4522487E-02
                                              diis (error)   =   .0000000E+00

 cycle #   25, energy =   -75.0899673116      |delta E|      =   .1719143E-04
                                              max |delta P|  =   .4490937E-02
                                              diis (error)   =   .0000000E+00

 cycle #   26, energy =   -75.0899530250      |delta E|      =   .1428660E-04
                                              max |delta P|  =   .4428197E-02
                                              diis (error)   =   .0000000E+00

 cycle #   27, energy =   -75.0899395112      |delta E|      =   .1351384E-04
                                              max |delta P|  =   .4338585E-02
                                              diis (error)   =   .0000000E+00

 cycle #   28, energy =   -75.0899269363      |delta E|      =   .1257486E-04
                                              max |delta P|  =   .4225387E-02
                                              diis (error)   =   .0000000E+00

 cycle #   29, energy =   -75.0899150749      |delta E|      =   .1186145E-04
                                              max |delta P|  =   .4091973E-02
                                              diis (error)   =   .0000000E+00

 cycle #   30, energy =   -75.0899040784      |delta E|      =   .1099648E-04
                                              max |delta P|  =   .3941705E-02
                                              diis (error)   =   .0000000E+00

 cycle #   31, energy =   -75.0898939170      |delta E|      =   .1016133E-04
                                              max |delta P|  =   .3778105E-02
                                              diis (error)   =   .0000000E+00

 cycle #   32, energy =   -75.0898845726      |delta E|      =   .9344442E-05
                                              max |delta P|  =   .3604779E-02
                                              diis (error)   =   .0000000E+00

 cycle #   33, energy =   -75.0898759021      |delta E|      =   .8670530E-05
                                              max |delta P|  =   .3425450E-02
                                              diis (error)   =   .0000000E+00

 cycle #   34, energy =   -75.0898677270      |delta E|      =   .8175044E-05
                                              max |delta P|  =   .3243062E-02
                                              diis (error)   =   .0000000E+00

 cycle #   35, energy =   -75.0898611309      |delta E|      =   .6596168E-05
                                              max |delta P|  =   .3052828E-02
                                              diis (error)   =   .0000000E+00

 cycle #   36, energy =   -75.0898691456      |delta E|      =   .8014737E-05
                                              max |delta P|  =   .2805793E-02
                                              diis (error)   =   .0000000E+00

 cycle #   37, energy =   -75.0898575115      |delta E|      =   .1163409E-04
                                              max |delta P|  =   .2593433E-02
                                              diis (error)   =   .0000000E+00

 cycle #   38, energy =   -75.0895295977      |delta E|      =   .3279138E-03
                                              max |delta P|  =   .3133417E-02
                                              diis (error)   =   .0000000E+00

 cycle #   39, energy =   -75.0901243898      |delta E|      =   .5947921E-03
                                              max |delta P|  =   .3410296E-02
                                              diis (error)   =   .0000000E+00

 cycle #   40, energy =   -75.0897701493      |delta E|      =   .3542405E-03
                                              max |delta P|  =   .1970192E-02
                                              diis (error)   =   .0000000E+00

 cycle #   41, energy =   -75.0898937052      |delta E|      =   .1235559E-03
                                              max |delta P|  =   .1769812E-02
                                              diis (error)   =   .0000000E+00

 cycle #   42, energy =   -75.0898174614      |delta E|      =   .7624375E-04
                                              max |delta P|  =   .1745400E-02
                                              diis (error)   =   .0000000E+00

 cycle #   43, energy =   -75.0898464865      |delta E|      =   .2902513E-04
                                              max |delta P|  =   .1595694E-02
                                              diis (error)   =   .0000000E+00

 cycle #   44, energy =   -75.0898298269      |delta E|      =   .1665963E-04
                                              max |delta P|  =   .1496350E-02
                                              diis (error)   =   .0000000E+00

 cycle #   45, energy =   -75.0898359215      |delta E|      =   .6094618E-05
                                              max |delta P|  =   .1374113E-02
                                              diis (error)   =   .0000000E+00

 cycle #   46, energy =   -75.0898316713      |delta E|      =   .4250258E-05
                                              max |delta P|  =   .1269537E-02
                                              diis (error)   =   .0000000E+00

 cycle #   47, energy =   -75.0898324609      |delta E|      =   .7896001E-06
                                              max |delta P|  =   .1165309E-02
                                              diis (error)   =   .0000000E+00

 cycle #   48, energy =   -75.0898310030      |delta E|      =   .1457867E-05
                                              max |delta P|  =   .1070632E-02
                                              diis (error)   =   .0000000E+00

 cycle #   49, energy =   -75.0898307319      |delta E|      =   .2710585E-06
                                              max |delta P|  =   .9812865E-03
                                              diis (error)   =   .0000000E+00

 cycle #   50, energy =   -75.0898300277      |delta E|      =   .7042719E-06
                                              max |delta P|  =   .8991349E-03
                                              diis (error)   =   .0000000E+00

 cycle #   51, energy =   -75.0898296464      |delta E|      =   .3812273E-06
                                              max |delta P|  =   .8229352E-03
                                              diis (error)   =   .0000000E+00

 cycle #   52, energy =   -75.0898292204      |delta E|      =   .4260433E-06
                                              max |delta P|  =   .7528276E-03
                                              diis (error)   =   .0000000E+00

 cycle #   53, energy =   -75.0898289100      |delta E|      =   .3104219E-06
                                              max |delta P|  =   .6882397E-03
                                              diis (error)   =   .0000000E+00

 cycle #   54, energy =   -75.0898286267      |delta E|      =   .2833051E-06
                                              max |delta P|  =   .6289176E-03
                                              diis (error)   =   .0000000E+00

 cycle #   55, energy =   -75.0898284003      |delta E|      =   .2264125E-06
                                              max |delta P|  =   .5744531E-03
                                              diis (error)   =   .0000000E+00

 cycle #   56, energy =   -75.0898282061      |delta E|      =   .1942028E-06
                                              max |delta P|  =   .5245209E-03
                                              diis (error)   =   .0000000E+00

 cycle #   57, energy =   -75.0898280464      |delta E|      =   .1596314E-06
                                              max |delta P|  =   .4787740E-03
                                              diis (error)   =   .0000000E+00

 cycle #   58, energy =   -75.0898279123      |delta E|      =   .1341384E-06
                                              max |delta P|  =   .4368977E-03
                                              diis (error)   =   .0000000E+00

 cycle #   59, energy =   -75.0898278012      |delta E|      =   .1111420E-06
                                              max |delta P|  =   .3985871E-03
                                              diis (error)   =   .0000000E+00

 cycle #   60, energy =   -75.0898277085      |delta E|      =   .9269522E-07
                                              max |delta P|  =   .3635592E-03
                                              diis (error)   =   .0000000E+00

 cycle #   61, energy =   -75.0898276315      |delta E|      =   .7693339E-07
                                              max |delta P|  =   .3315478E-03
                                              diis (error)   =   .0000000E+00

 cycle #   62, energy =   -75.0898275676      |delta E|      =   .6395669E-07
                                              max |delta P|  =   .3023057E-03
                                              diis (error)   =   .0000000E+00

 cycle #   63, energy =   -75.0898275145      |delta E|      =   .5306391E-07
                                              max |delta P|  =   .2756031E-03
                                              diis (error)   =   .0000000E+00

 cycle #   64, energy =   -75.0898274705      |delta E|      =   .4402901E-07
                                              max |delta P|  =   .2512272E-03
                                              diis (error)   =   .0000000E+00

 cycle #   65, energy =   -75.0898274340      |delta E|      =   .3649650E-07
                                              max |delta P|  =   .2289816E-03
                                              diis (error)   =   .0000000E+00

 cycle #   66, energy =   -75.0898274037      |delta E|      =   .3023398E-07
                                              max |delta P|  =   .2086851E-03
                                              diis (error)   =   .0000000E+00

 cycle #   67, energy =   -75.0898273787      |delta E|      =   .2502752E-07
                                              max |delta P|  =   .1901710E-03
                                              diis (error)   =   .0000000E+00

 cycle #   68, energy =   -75.0898273580      |delta E|      =   .2070350E-07
                                              max |delta P|  =   .1732859E-03
                                              diis (error)   =   .0000000E+00

 cycle #   69, energy =   -75.0898273409      |delta E|      =   .1710916E-07
                                              max |delta P|  =   .1578892E-03
                                              diis (error)   =   .0000000E+00

 cycle #   70, energy =   -75.0898273268      |delta E|      =   .1412825E-07
                                              max |delta P|  =   .1438516E-03
                                              diis (error)   =   .0000000E+00

 cycle #   71, energy =   -75.0898273151      |delta E|      =   .1165425E-07
                                              max |delta P|  =   .1310549E-03
                                              diis (error)   =   .0000000E+00

 cycle #   72, energy =   -75.0898273055      |delta E|      =   .9601663E-08
                                              max |delta P|  =   .1193907E-03
                                              diis (error)   =   .0000000E+00

 cycle #   73, energy =   -75.0898272976      |delta E|      =   .7902713E-08
                                              max |delta P|  =   .1087599E-03
                                              diis (error)   =   .0000000E+00

 cycle #   74, energy =   -75.0898272911      |delta E|      =   .6495469E-08
                                              max |delta P|  =   .9907191E-04
                                              diis (error)   =   .0000000E+00

 cycle #   75, energy =   -75.0898272858      |delta E|      =   .5328602E-08
                                              max |delta P|  =   .9024373E-04
                                              diis (error)   =   .0000000E+00

 cycle #   76, energy =   -75.0898272814      |delta E|      =   .4365816E-08
                                              max |delta P|  =   .8219966E-04
                                              diis (error)   =   .0000000E+00

 cycle #   77, energy =   -75.0898272779      |delta E|      =   .3568331E-08
                                              max |delta P|  =   .7487052E-04
                                              diis (error)   =   .0000000E+00

 cycle #   78, energy =   -75.0898272749      |delta E|      =   .2911932E-08
                                              max |delta P|  =   .6819317E-04
                                              diis (error)   =   .0000000E+00

 cycle #   79, energy =   -75.0898272726      |delta E|      =   .2368139E-08
                                              max |delta P|  =   .6210994E-04
                                              diis (error)   =   .0000000E+00

 cycle #   80, energy =   -75.0898272707      |delta E|      =   .1921805E-08
                                              max |delta P|  =   .5656823E-04
                                              diis (error)   =   .0000000E+00

 cycle #   81, energy =   -75.0898272691      |delta E|      =   .1553573E-08
                                              max |delta P|  =   .5152004E-04
                                              diis (error)   =   .0000000E+00

 cycle #   82, energy =   -75.0898272679      |delta E|      =   .1250569E-08
                                              max |delta P|  =   .4692159E-04
                                              diis (error)   =   .0000000E+00

 cycle #   83, energy =   -75.0898272668      |delta E|      =   .1003713E-08
                                              max |delta P|  =   .4273294E-04
                                              diis (error)   =   .0000000E+00

 cycle #   84, energy =   -75.0898272660      |delta E|      =   .7990195E-09
                                              max |delta P|  =   .3891770E-04
                                              diis (error)   =   .0000000E+00

 cycle #   85, energy =   -75.0898272654      |delta E|      =   .6338468E-09
                                              max |delta P|  =   .3544266E-04
                                              diis (error)   =   .0000000E+00

 cycle #   86, energy =   -75.0898272649      |delta E|      =   .4966125E-09
                                              max |delta P|  =   .3227757E-04
                                              diis (error)   =   .0000000E+00

 cycle #   87, energy =   -75.0898272645      |delta E|      =   .3870042E-09
                                              max |delta P|  =   .2939484E-04
                                              diis (error)   =   .0000000E+00

 cycle #   88, energy =   -75.0898272642      |delta E|      =   .2986127E-09
                                              max |delta P|  =   .2676933E-04
                                              diis (error)   =   .0000000E+00

 cycle #   89, energy =   -75.0898272640      |delta E|      =   .2233804E-09
                                              max |delta P|  =   .2437813E-04
                                              diis (error)   =   .0000000E+00

 cycle #   90, energy =   -75.0898272638      |delta E|      =   .1674891E-09
                                              max |delta P|  =   .2220037E-04
                                              diis (error)   =   .0000000E+00

 cycle #   91, energy =   -75.0898272637      |delta E|      =   .1190159E-09
                                              max |delta P|  =   .2021703E-04
                                              diis (error)   =   .0000000E+00

 cycle #   92, energy =   -75.0898272636      |delta E|      =   .8270717E-10
                                              max |delta P|  =   .1841076E-04
                                              diis (error)   =   .0000000E+00

 cycle #   93, energy =   -75.0898272636      |delta E|      =   .5177014E-10
                                              max |delta P|  =   .1676578E-04
                                              diis (error)   =   .0000000E+00

 cycle #   94, energy =   -75.0898272636      |delta E|      =   .2954437E-10
                                              max |delta P|  =   .1526771E-04
                                              diis (error)   =   .0000000E+00

 cycle #   95, energy =   -75.0898272635      |delta E|      =   .1176659E-10
                                              max |delta P|  =   .1390343E-04
                                              diis (error)   =   .0000000E+00

 cycle #   96, energy =   -75.0898272636      |delta E|      =   .3936407E-11
                                              max |delta P|  =   .1266101E-04
                                              diis (error)   =   .0000000E+00

 cycle #   97, energy =   -75.0898272636      |delta E|      =   .1251976E-10
                                              max |delta P|  =   .1152957E-04
                                              diis (error)   =   .0000000E+00

 cycle #   98, energy =   -75.0898272636      |delta E|      =   .2130207E-10
                                              max |delta P|  =   .1049921E-04
                                              diis (error)   =   .0000000E+00

 cycle #   99, energy =   -75.0898272636      |delta E|      =   .2691536E-10
                                              max |delta P|  =   .9560898E-05
                                              diis (error)   =   .0000000E+00

 cycle #  100, energy =   -75.0898272636      |delta E|      =   .3106493E-10
                                              max |delta P|  =   .8706420E-05
                                              diis (error)   =   .0000000E+00

 cycle #  101, energy =   -75.0898272637      |delta E|      =   .3248601E-10
                                              max |delta P|  =   .7928289E-05
                                              diis (error)   =   .0000000E+00

 cycle #  102, energy =   -75.0898272637      |delta E|      =   .3521450E-10
                                              max |delta P|  =   .7219687E-05
                                              diis (error)   =   .0000000E+00

 cycle #  103, energy =   -75.0898272637      |delta E|      =   .3595346E-10
                                              max |delta P|  =   .6574403E-05
                                              diis (error)   =   .0000000E+00

 cycle #  104, energy =   -75.0898272638      |delta E|      =   .3376499E-10
                                              max |delta P|  =   .5986785E-05
                                              diis (error)   =   .0000000E+00

 cycle #  105, energy =   -75.0898272638      |delta E|      =   .3562661E-10
                                              max |delta P|  =   .5451676E-05
                                              diis (error)   =   .0000000E+00

 cycle #  106, energy =   -75.0898272639      |delta E|      =   .3372236E-10
                                              max |delta P|  =   .4964390E-05
                                              diis (error)   =   .0000000E+00

 cycle #  107, energy =   -75.0898272639      |delta E|      =   .3230127E-10
                                              max |delta P|  =   .4520653E-05
                                              diis (error)   =   .0000000E+00

 cycle #  108, energy =   -75.0898272639      |delta E|      =   .3156231E-10
                                              max |delta P|  =   .4116572E-05
                                              diis (error)   =   .0000000E+00

 cycle #  109, energy =   -75.0898272639      |delta E|      =   .2908962E-10
                                              max |delta P|  =   .3748608E-05
                                              diis (error)   =   .0000000E+00

 cycle #  110, energy =   -75.0898272640      |delta E|      =   .2806644E-10
                                              max |delta P|  =   .3413530E-05
                                              diis (error)   =   .0000000E+00

 cycle #  111, energy =   -75.0898272640      |delta E|      =   .2644640E-10
                                              max |delta P|  =   .3108401E-05
                                              diis (error)   =   .0000000E+00

 cycle #  112, energy =   -75.0898272640      |delta E|      =   .2526690E-10
                                              max |delta P|  =   .2830544E-05
                                              diis (error)   =   .0000000E+00

 cycle #  113, energy =   -75.0898272640      |delta E|      =   .2216893E-10
                                              max |delta P|  =   .2577524E-05
                                              diis (error)   =   .0000000E+00

 cycle #  114, energy =   -75.0898272641      |delta E|      =   .2225420E-10
                                              max |delta P|  =   .2347117E-05
                                              diis (error)   =   .0000000E+00

 cycle #  115, energy =   -75.0898272641      |delta E|      =   .2002309E-10
                                              max |delta P|  =   .2137307E-05
                                              diis (error)   =   .0000000E+00

 cycle #  116, energy =   -75.0898272641      |delta E|      =   .1821832E-10
                                              max |delta P|  =   .1946250E-05
                                              diis (error)   =   .0000000E+00

 cycle #  117, energy =   -75.0898272641      |delta E|      =   .1762146E-10
                                              max |delta P|  =   .1772271E-05
                                              diis (error)   =   .0000000E+00

 cycle #  118, energy =   -75.0898272641      |delta E|      =   .1629985E-10
                                              max |delta P|  =   .1613843E-05
                                              diis (error)   =   .0000000E+00

 cycle #  119, energy =   -75.0898272642      |delta E|      =   .1382716E-10
                                              max |delta P|  =   .1469578E-05
                                              diis (error)   =   .0000000E+00

 cycle #  120, energy =   -75.0898272642      |delta E|      =   .1480771E-10
                                              max |delta P|  =   .1338207E-05
                                              diis (error)   =   .0000000E+00

 cycle #  121, energy =   -75.0898272642      |delta E|      =   .1195133E-10
                                              max |delta P|  =   .1218581E-05
                                              diis (error)   =   .0000000E+00

 cycle #  122, energy =   -75.0898272642      |delta E|      =   .1230660E-10
                                              max |delta P|  =   .1109647E-05
                                              diis (error)   =   .0000000E+00

 cycle #  123, energy =   -75.0898272642      |delta E|      =   .9990231E-11
                                              max |delta P|  =   .1010451E-05
                                              diis (error)   =   .0000000E+00

 cycle #  124, energy =   -75.0898272642      |delta E|      =   .1044498E-10
                                              max |delta P|  =   .9201218E-06
                                              diis (error)   =   .0000000E+00

 scf converged!!! :-) :-) :-) 

 - xc terms numerically integrated
 - non-local corrections perturbatively added (if requested)

           gives :         total energy =      -75.0894035252



 distance matrix in angstroms : 

                1 o   

     1 o       .000000


 number of points used to fit esp =    954

 the esp fitted charge on atom #   1 =   .00000


 dipole moment from point charges =     .0000 debyes


 kohn-sham orbitals : 

 spin alpha orbital #    1,  eigenvalue =   -514.85143 eV,  occupancy = 1.0000
 spin alpha orbital #    2,  eigenvalue =    -25.14674 eV,  occupancy = 1.0000
 spin alpha orbital #    3,  eigenvalue =    -10.92081 eV,  occupancy = 1.0000
 spin alpha orbital #    4,  eigenvalue =    -10.91957 eV,  occupancy = 1.0000
 spin alpha orbital #    5,  eigenvalue =     -8.85405 eV,  occupancy = 1.0000
 spin alpha orbital #    6,  eigenvalue =      8.23585 eV,  occupancy =  .0000
 spin alpha orbital #    7,  eigenvalue =      8.23904 eV,  occupancy =  .0000
 spin alpha orbital #    8,  eigenvalue =      8.87835 eV,  occupancy =  .0000
 spin alpha orbital #    9,  eigenvalue =     14.12401 eV,  occupancy =  .0000
 spin alpha orbital #   10,  eigenvalue =     43.22403 eV,  occupancy =  .0000

 spin beta orbital #     1,  eigenvalue =   -513.50737 eV,  occupancy = 1.0000
 spin beta orbital #     2,  eigenvalue =    -21.49999 eV,  occupancy = 1.0000
 spin beta orbital #     3,  eigenvalue =     -7.60153 eV,  occupancy = 1.0000
 spin beta orbital #     4,  eigenvalue =     -6.40770 eV,  occupancy =  .0000
 spin beta orbital #     5,  eigenvalue =     -6.37828 eV,  occupancy =  .0000
 spin beta orbital #     6,  eigenvalue =      9.31753 eV,  occupancy =  .0000
 spin beta orbital #     7,  eigenvalue =      9.88905 eV,  occupancy =  .0000
 spin beta orbital #     8,  eigenvalue =      9.90223 eV,  occupancy =  .0000




 dipole moment :                 atomic units               debyes

                      x-axis :      .000000                 .000000
                      y-axis :      .000000                 .000000
                      z-axis :      .000000                 .000000

                      total  :      .000000                 .000000

