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




 carbon 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):

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


 distance matrix in angstroms : 

                1 c   

     1 c       .000000



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

 cycle #    2, energy =   -35.7281913625      |delta E|      =   .3572819E+02
                                              max |delta P|  =   .2680696E+01
                                              diis (error)   =   .0000000E+00

 cycle #    3, energy =   -37.4118869919      |delta E|      =   .1683696E+01
                                              max |delta P|  =   .2129059E+01
                                              diis (error)   =   .0000000E+00

 cycle #    4, energy =   -37.7539681612      |delta E|      =   .3420812E+00
                                              max |delta P|  =   .2838442E+00
                                              diis (error)   =   .0000000E+00

 cycle #    5, energy =   -37.8186456701      |delta E|      =   .6467751E-01
                                              max |delta P|  =   .4451924E-01
                                              diis (error)   =   .0000000E+00

 cycle #    6, energy =   -37.8431504873      |delta E|      =   .2450482E-01
                                              max |delta P|  =   .7919362E-02
                                              diis (error)   =   .0000000E+00

 cycle #    7, energy =   -37.8496559906      |delta E|      =   .6505503E-02
                                              max |delta P|  =   .3412298E-02
                                              diis (error)   =   .0000000E+00

 cycle #    8, energy =   -37.8517788430      |delta E|      =   .2122852E-02
                                              max |delta P|  =   .2895205E-02
                                              diis (error)   =   .0000000E+00

 cycle #    9, energy =   -37.8523727865      |delta E|      =   .5939434E-03
                                              max |delta P|  =   .2827710E-02
                                              diis (error)   =   .0000000E+00

 cycle #   10, energy =   -37.8525543254      |delta E|      =   .1815389E-03
                                              max |delta P|  =   .2649244E-02
                                              diis (error)   =   .0000000E+00

 cycle #   11, energy =   -37.8526040052      |delta E|      =   .4967979E-04
                                              max |delta P|  =   .2485140E-02
                                              diis (error)   =   .0000000E+00

 cycle #   12, energy =   -37.8526164014      |delta E|      =   .1239613E-04
                                              max |delta P|  =   .2314406E-02
                                              diis (error)   =   .0000000E+00

 cycle #   13, energy =   -37.8526175057      |delta E|      =   .1104334E-05
                                              max |delta P|  =   .2145896E-02
                                              diis (error)   =   .0000000E+00

 cycle #   14, energy =   -37.8526155245      |delta E|      =   .1981140E-05
                                              max |delta P|  =   .1981208E-02
                                              diis (error)   =   .0000000E+00

 cycle #   15, energy =   -37.8526128048      |delta E|      =   .2719709E-05
                                              max |delta P|  =   .1822611E-02
                                              diis (error)   =   .0000000E+00

 cycle #   16, energy =   -37.8526100554      |delta E|      =   .2749446E-05
                                              max |delta P|  =   .1671505E-02
                                              diis (error)   =   .0000000E+00

 cycle #   17, energy =   -37.8526074718      |delta E|      =   .2583586E-05
                                              max |delta P|  =   .1528856E-02
                                              diis (error)   =   .0000000E+00

 cycle #   18, energy =   -37.8526051007      |delta E|      =   .2371108E-05
                                              max |delta P|  =   .1395217E-02
                                              diis (error)   =   .0000000E+00

 cycle #   19, energy =   -37.8526029432      |delta E|      =   .2157471E-05
                                              max |delta P|  =   .1270819E-02
                                              diis (error)   =   .0000000E+00

 cycle #   20, energy =   -37.8526009875      |delta E|      =   .1955747E-05
                                              max |delta P|  =   .1155646E-02
                                              diis (error)   =   .0000000E+00

 cycle #   21, energy =   -37.8525992181      |delta E|      =   .1769372E-05
                                              max |delta P|  =   .1049493E-02
                                              diis (error)   =   .0000000E+00

 cycle #   22, energy =   -37.8525976194      |delta E|      =   .1598738E-05
                                              max |delta P|  =   .9520237E-03
                                              diis (error)   =   .0000000E+00

 cycle #   23, energy =   -37.8525961761      |delta E|      =   .1443268E-05
                                              max |delta P|  =   .8628089E-03
                                              diis (error)   =   .0000000E+00

 cycle #   24, energy =   -37.8525948740      |delta E|      =   .1302057E-05
                                              max |delta P|  =   .7813639E-03
                                              diis (error)   =   .0000000E+00

 cycle #   25, energy =   -37.8525936999      |delta E|      =   .1174101E-05
                                              max |delta P|  =   .7071740E-03
                                              diis (error)   =   .0000000E+00

 cycle #   26, energy =   -37.8525926416      |delta E|      =   .1058373E-05
                                              max |delta P|  =   .6397147E-03
                                              diis (error)   =   .0000000E+00

 cycle #   27, energy =   -37.8525916877      |delta E|      =   .9538606E-06
                                              max |delta P|  =   .5784664E-03
                                              diis (error)   =   .0000000E+00

 cycle #   28, energy =   -37.8525908281      |delta E|      =   .8595894E-06
                                              max |delta P|  =   .5229250E-03
                                              diis (error)   =   .0000000E+00

 cycle #   29, energy =   -37.8525900535      |delta E|      =   .7746365E-06
                                              max |delta P|  =   .4726089E-03
                                              diis (error)   =   .0000000E+00

 cycle #   30, energy =   -37.8525893553      |delta E|      =   .6981318E-06
                                              max |delta P|  =   .4270629E-03
                                              diis (error)   =   .0000000E+00

 cycle #   31, energy =   -37.8525887261      |delta E|      =   .6292687E-06
                                              max |delta P|  =   .3858616E-03
                                              diis (error)   =   .0000000E+00

 cycle #   32, energy =   -37.8525881588      |delta E|      =   .5673015E-06
                                              max |delta P|  =   .3486095E-03
                                              diis (error)   =   .0000000E+00

 cycle #   33, energy =   -37.8525876472      |delta E|      =   .5115491E-06
                                              max |delta P|  =   .3149415E-03
                                              diis (error)   =   .0000000E+00

 cycle #   34, energy =   -37.8525871858      |delta E|      =   .4613873E-06
                                              max |delta P|  =   .2845222E-03
                                              diis (error)   =   .0000000E+00

 cycle #   35, energy =   -37.8525867696      |delta E|      =   .4162523E-06
                                              max |delta P|  =   .2570443E-03
                                              diis (error)   =   .0000000E+00

 cycle #   36, energy =   -37.8525863940      |delta E|      =   .3756334E-06
                                              max |delta P|  =   .2322276E-03
                                              diis (error)   =   .0000000E+00

 cycle #   37, energy =   -37.8525860549      |delta E|      =   .3390696E-06
                                              max |delta P|  =   .2098167E-03
                                              diis (error)   =   .0000000E+00

 cycle #   38, energy =   -37.8525857487      |delta E|      =   .3061480E-06
                                              max |delta P|  =   .1895798E-03
                                              diis (error)   =   .0000000E+00

 cycle #   39, energy =   -37.8525854722      |delta E|      =   .2764945E-06
                                              max |delta P|  =   .1713065E-03
                                              diis (error)   =   .0000000E+00

 cycle #   40, energy =   -37.8525852225      |delta E|      =   .2497771E-06
                                              max |delta P|  =   .1548062E-03
                                              diis (error)   =   .0000000E+00

 cycle #   41, energy =   -37.8525849968      |delta E|      =   .2256963E-06
                                              max |delta P|  =   .1399066E-03
                                              diis (error)   =   .0000000E+00

 cycle #   42, energy =   -37.8525847928      |delta E|      =   .2039842E-06
                                              max |delta P|  =   .1264518E-03
                                              diis (error)   =   .0000000E+00

 cycle #   43, energy =   -37.8525846084      |delta E|      =   .1844022E-06
                                              max |delta P|  =   .1143008E-03
                                              diis (error)   =   .0000000E+00

 cycle #   44, energy =   -37.8525844417      |delta E|      =   .1667325E-06
                                              max |delta P|  =   .1033267E-03
                                              diis (error)   =   .0000000E+00

 cycle #   45, energy =   -37.8525842909      |delta E|      =   .1507858E-06
                                              max |delta P|  =   .9341450E-04
                                              diis (error)   =   .0000000E+00

 cycle #   46, energy =   -37.8525841545      |delta E|      =   .1363884E-06
                                              max |delta P|  =   .8446070E-04
                                              diis (error)   =   .0000000E+00

 cycle #   47, energy =   -37.8525840311      |delta E|      =   .1233861E-06
                                              max |delta P|  =   .7637186E-04
                                              diis (error)   =   .0000000E+00

 cycle #   48, energy =   -37.8525839195      |delta E|      =   .1116398E-06
                                              max |delta P|  =   .6906368E-04
                                              diis (error)   =   .0000000E+00

 cycle #   49, energy =   -37.8525838184      |delta E|      =   .1010259E-06
                                              max |delta P|  =   .6246015E-04
                                              diis (error)   =   .0000000E+00

 cycle #   50, energy =   -37.8525837270      |delta E|      =   .9143282E-07
                                              max |delta P|  =   .5649272E-04
                                              diis (error)   =   .0000000E+00

 cycle #   51, energy =   -37.8525836442      |delta E|      =   .8276091E-07
                                              max |delta P|  =   .5109955E-04
                                              diis (error)   =   .0000000E+00

 cycle #   52, energy =   -37.8525835693      |delta E|      =   .7491853E-07
                                              max |delta P|  =   .4622488E-04
                                              diis (error)   =   .0000000E+00

 cycle #   53, energy =   -37.8525835015      |delta E|      =   .6782658E-07
                                              max |delta P|  =   .4181841E-04
                                              diis (error)   =   .0000000E+00

 cycle #   54, energy =   -37.8525834401      |delta E|      =   .6141119E-07
                                              max |delta P|  =   .3783477E-04
                                              diis (error)   =   .0000000E+00

 cycle #   55, energy =   -37.8525833845      |delta E|      =   .5560646E-07
                                              max |delta P|  =   .3423304E-04
                                              diis (error)   =   .0000000E+00

 cycle #   56, energy =   -37.8525833341      |delta E|      =   .5035432E-07
                                              max |delta P|  =   .3097629E-04
                                              diis (error)   =   .0000000E+00

 cycle #   57, energy =   -37.8525832885      |delta E|      =   .4560155E-07
                                              max |delta P|  =   .2803120E-04
                                              diis (error)   =   .0000000E+00

 cycle #   58, energy =   -37.8525832472      |delta E|      =   .4129957E-07
                                              max |delta P|  =   .2536770E-04
                                              diis (error)   =   .0000000E+00

 cycle #   59, energy =   -37.8525832098      |delta E|      =   .3740554E-07
                                              max |delta P|  =   .2295867E-04
                                              diis (error)   =   .0000000E+00

 cycle #   60, energy =   -37.8525831759      |delta E|      =   .3388039E-07
                                              max |delta P|  =   .2077960E-04
                                              diis (error)   =   .0000000E+00

 cycle #   61, energy =   -37.8525831452      |delta E|      =   .3068791E-07
                                              max |delta P|  =   .1880838E-04
                                              diis (error)   =   .0000000E+00

 cycle #   62, energy =   -37.8525831174      |delta E|      =   .2779851E-07
                                              max |delta P|  =   .1702506E-04
                                              diis (error)   =   .0000000E+00

 cycle #   63, energy =   -37.8525830923      |delta E|      =   .2518053E-07
                                              max |delta P|  =   .1541159E-04
                                              diis (error)   =   .0000000E+00

 cycle #   64, energy =   -37.8525830695      |delta E|      =   .2281138E-07
                                              max |delta P|  =   .1395169E-04
                                              diis (error)   =   .0000000E+00

 cycle #   65, energy =   -37.8525830488      |delta E|      =   .2066483E-07
                                              max |delta P|  =   .1263066E-04
                                              diis (error)   =   .0000000E+00

 cycle #   66, energy =   -37.8525830301      |delta E|      =   .1872041E-07
                                              max |delta P|  =   .1143520E-04
                                              diis (error)   =   .0000000E+00

 cycle #   67, energy =   -37.8525830131      |delta E|      =   .1696047E-07
                                              max |delta P|  =   .1035332E-04
                                              diis (error)   =   .0000000E+00

 cycle #   68, energy =   -37.8525829977      |delta E|      =   .1536531E-07
                                              max |delta P|  =   .9374157E-05
                                              diis (error)   =   .0000000E+00

 cycle #   69, energy =   -37.8525829838      |delta E|      =   .1391970E-07
                                              max |delta P|  =   .8487912E-05
                                              diis (error)   =   .0000000E+00

 cycle #   70, energy =   -37.8525829712      |delta E|      =   .1261222E-07
                                              max |delta P|  =   .7685727E-05
                                              diis (error)   =   .0000000E+00

 cycle #   71, energy =   -37.8525829598      |delta E|      =   .1142638E-07
                                              max |delta P|  =   .6959587E-05
                                              diis (error)   =   .0000000E+00

 cycle #   72, energy =   -37.8525829494      |delta E|      =   .1035261E-07
                                              max |delta P|  =   .6302253E-05
                                              diis (error)   =   .0000000E+00

 cycle #   73, energy =   -37.8525829400      |delta E|      =   .9379448E-08
                                              max |delta P|  =   .5707173E-05
                                              diis (error)   =   .0000000E+00

 cycle #   74, energy =   -37.8525829316      |delta E|      =   .8498397E-08
                                              max |delta P|  =   .5168432E-05
                                              diis (error)   =   .0000000E+00

 cycle #   75, energy =   -37.8525829239      |delta E|      =   .7699761E-08
                                              max |delta P|  =   .4680672E-05
                                              diis (error)   =   .0000000E+00

 cycle #   76, energy =   -37.8525829169      |delta E|      =   .6975895E-08
                                              max |delta P|  =   .4239051E-05
                                              diis (error)   =   .0000000E+00

 cycle #   77, energy =   -37.8525829106      |delta E|      =   .6321123E-08
                                              max |delta P|  =   .3839191E-05
                                              diis (error)   =   .0000000E+00

 cycle #   78, energy =   -37.8525829048      |delta E|      =   .5726911E-08
                                              max |delta P|  =   .3477128E-05
                                              diis (error)   =   .0000000E+00

 cycle #   79, energy =   -37.8525828996      |delta E|      =   .5188660E-08
                                              max |delta P|  =   .3149278E-05
                                              diis (error)   =   .0000000E+00

 cycle #   80, energy =   -37.8525828949      |delta E|      =   .4701505E-08
                                              max |delta P|  =   .2852399E-05
                                              diis (error)   =   .0000000E+00

 cycle #   81, energy =   -37.8525828907      |delta E|      =   .4259633E-08
                                              max |delta P|  =   .2583556E-05
                                              diis (error)   =   .0000000E+00

 cycle #   82, energy =   -37.8525828868      |delta E|      =   .3860258E-08
                                              max |delta P|  =   .2340097E-05
                                              diis (error)   =   .0000000E+00

 cycle #   83, energy =   -37.8525828833      |delta E|      =   .3496858E-08
                                              max |delta P|  =   .2119615E-05
                                              diis (error)   =   .0000000E+00

 cycle #   84, energy =   -37.8525828802      |delta E|      =   .3168132E-08
                                              max |delta P|  =   .1919937E-05
                                              diis (error)   =   .0000000E+00

 cycle #   85, energy =   -37.8525828773      |delta E|      =   .2871367E-08
                                              max |delta P|  =   .1739100E-05
                                              diis (error)   =   .0000000E+00

 cycle #   86, energy =   -37.8525828747      |delta E|      =   .2601013E-08
                                              max |delta P|  =   .1575316E-05
                                              diis (error)   =   .0000000E+00

 cycle #   87, energy =   -37.8525828723      |delta E|      =   .2356835E-08
                                              max |delta P|  =   .1426978E-05
                                              diis (error)   =   .0000000E+00

 cycle #   88, energy =   -37.8525828702      |delta E|      =   .2135920E-08
                                              max |delta P|  =   .1292625E-05
                                              diis (error)   =   .0000000E+00

 cycle #   89, energy =   -37.8525828683      |delta E|      =   .1934623E-08
                                              max |delta P|  =   .1170935E-05
                                              diis (error)   =   .0000000E+00

 cycle #   90, energy =   -37.8525828665      |delta E|      =   .1753413E-08
                                              max |delta P|  =   .1060714E-05
                                              diis (error)   =   .0000000E+00

 cycle #   91, energy =   -37.8525828649      |delta E|      =   .1588425E-08
                                              max |delta P|  =   .9608787E-06
                                              diis (error)   =   .0000000E+00

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

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

           gives :         total energy =      -37.8499627782



 distance matrix in angstroms : 

                1 c   

     1 c       .000000


 number of points used to fit esp =   1115

 the esp fitted charge on atom #   1 =   .00000


 dipole moment from point charges =     .0000 debyes


 kohn-sham orbitals : 

 spin alpha orbital #    1,  eigenvalue =   -273.31216 eV,  occupancy = 1.0000
 spin alpha orbital #    2,  eigenvalue =    -14.45879 eV,  occupancy = 1.0000
 spin alpha orbital #    3,  eigenvalue =     -6.18162 eV,  occupancy = 1.0000
 spin alpha orbital #    4,  eigenvalue =     -6.17812 eV,  occupancy = 1.0000
 spin alpha orbital #    5,  eigenvalue =     -5.52697 eV,  occupancy =  .0000
 spin alpha orbital #    6,  eigenvalue =      4.55288 eV,  occupancy =  .0000
 spin alpha orbital #    7,  eigenvalue =      4.55587 eV,  occupancy =  .0000
 spin alpha orbital #    8,  eigenvalue =      4.94260 eV,  occupancy =  .0000
 spin alpha orbital #    9,  eigenvalue =      8.59072 eV,  occupancy =  .0000

 spin beta orbital #     1,  eigenvalue =   -272.52742 eV,  occupancy = 1.0000
 spin beta orbital #     2,  eigenvalue =    -11.94025 eV,  occupancy = 1.0000
 spin beta orbital #     3,  eigenvalue =     -4.62423 eV,  occupancy =  .0000
 spin beta orbital #     4,  eigenvalue =     -3.13885 eV,  occupancy =  .0000
 spin beta orbital #     5,  eigenvalue =     -3.13817 eV,  occupancy =  .0000
 spin beta orbital #     6,  eigenvalue =      5.30159 eV,  occupancy =  .0000
 spin beta orbital #     7,  eigenvalue =      5.85237 eV,  occupancy =  .0000




 dipole moment :                 atomic units               debyes

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

                      total  :      .000000                 .000000

