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  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
 
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 nitrogen atom                                                                  



 input in zmatrix form and angstroms

 using becke exchange/perdew correlation functional 

 the multiplicity of the system is   4




 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):

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


 distance matrix in angstroms : 

                1 n   

     1 n       .000000



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

 cycle #    2, energy =   -65.1139989086      |delta E|      =   .6511400E+02
                                              max |delta P|  =   .1949640E+01
                                              diis (error)   =   .0000000E+00

 cycle #    3, energy =   -58.3397006097      |delta E|      =   .6774298E+01
                                              max |delta P|  =   .3944917E+00
                                              diis (error)   =   .3147399E+00

 cycle #    4, energy =   -55.3248125298      |delta E|      =   .3014888E+01
                                              max |delta P|  =   .3796348E+00
                                              diis (error)   =   .5209547E+00

 cycle #    5, energy =   -54.1790748214      |delta E|      =   .1145738E+01
                                              max |delta P|  =   .3108815E+00
                                              diis (error)   =   .2964090E+00

 cycle #    6, energy =   -53.8668329486      |delta E|      =   .3122419E+00
                                              max |delta P|  =   .2224822E+00
                                              diis (error)   =   .1486871E+00

 cycle #    7, energy =   -53.8788830879      |delta E|      =   .1205014E-01
                                              max |delta P|  =   .1438322E+00
                                              diis (error)   =   .6605808E-01

 cycle #    8, energy =   -53.9917392139      |delta E|      =   .1128561E+00
                                              max |delta P|  =   .8649710E-01
                                              diis (error)   =   .2674492E-01

 cycle #    9, energy =   -54.1176908301      |delta E|      =   .1259516E+00
                                              max |delta P|  =   .5145169E-01
                                              diis (error)   =   .1014597E-01

 cycle #   10, energy =   -54.2279536211      |delta E|      =   .1102628E+00
                                              max |delta P|  =   .2961874E-01
                                              diis (error)   =   .3712531E-02

 cycle #   11, energy =   -54.3303923880      |delta E|      =   .1024388E+00
                                              max |delta P|  =   .4454179E-01
                                              diis (error)   =   .1358133E-02

 cycle #   12, energy =   -54.3802365324      |delta E|      =   .4984414E-01
                                              max |delta P|  =   .2376828E-01
                                              diis (error)   =   .1724416E-02

 cycle #   13, energy =   -54.6013898364      |delta E|      =   .2211533E+00
                                              max |delta P|  =   .2188444E-01
                                              diis (error)   =   .3077025E-03

 cycle #   14, energy =   -54.6004248843      |delta E|      =   .9649521E-03
                                              max |delta P|  =   .9983128E-02
                                              diis (error)   =   .3848573E-03

 cycle #   15, energy =   -54.6146144449      |delta E|      =   .1418956E-01
                                              max |delta P|  =   .2646700E-01
                                              diis (error)   =   .2271445E-02

 cycle #   16, energy =   -54.6016820582      |delta E|      =   .1293239E-01
                                              max |delta P|  =   .9290468E-02
                                              diis (error)   =   .9025653E-04

 cycle #   17, energy =   -54.6016951656      |delta E|      =   .1310734E-04
                                              max |delta P|  =   .4075308E-02
                                              diis (error)   =   .8596581E-04

 cycle #   18, energy =   -54.6017017329      |delta E|      =   .6567314E-05
                                              max |delta P|  =   .1638404E-02
                                              diis (error)   =   .4812357E-04

 cycle #   19, energy =   -54.6017093918      |delta E|      =   .7658881E-05
                                              max |delta P|  =   .3041909E-02
                                              diis (error)   =   .1855502E-04

 cycle #   20, energy =   -54.6017062904      |delta E|      =   .3101407E-05
                                              max |delta P|  =   .5154097E-02
                                              diis (error)   =   .7227466E-06

 cycle #   21, energy =   -54.6017097171      |delta E|      =   .3426713E-05
                                              max |delta P|  =   .5658186E-02
                                              diis (error)   =   .1104856E-04

 cycle #   22, energy =   -54.6017110034      |delta E|      =   .1286317E-05
                                              max |delta P|  =   .1271747E-02
                                              diis (error)   =   .1915574E-05

 cycle #   23, energy =   -54.6017109058      |delta E|      =   .9763075E-07
                                              max |delta P|  =   .3292528E-03
                                              diis (error)   =   .1036839E-06

 cycle #   24, energy =   -54.6017109985      |delta E|      =   .9271755E-07
                                              max |delta P|  =   .1079687E-03
                                              diis (error)   =   .3427408E-07

 cycle #   25, energy =   -54.6017110455      |delta E|      =   .4700742E-07
                                              max |delta P|  =   .7968435E-04
                                              diis (error)   =   .3753227E-08

 cycle #   26, energy =   -54.6017110499      |delta E|      =   .4396988E-08
                                              max |delta P|  =   .2072520E-05
                                              diis (error)   =   .4922562E-10

 cycle #   27, energy =   -54.6017110530      |delta E|      =   .3089802E-08
                                              max |delta P|  =   .1951978E-05
                                              diis (error)   =   .6254595E-11

 cycle #   28, energy =   -54.6017110524      |delta E|      =   .5944756E-09
                                              max |delta P|  =   .3694364E-06
                                              diis (error)   =   .1556672E-11

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

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

           gives :         total energy =      -54.5992012493



 distance matrix in angstroms : 

                1 n   

     1 n       .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 =   -384.40282 eV,  occupancy = 1.0000
 spin alpha orbital #    2,  eigenvalue =    -19.86926 eV,  occupancy = 1.0000
 spin alpha orbital #    3,  eigenvalue =     -8.35832 eV,  occupancy = 1.0000
 spin alpha orbital #    4,  eigenvalue =     -8.35832 eV,  occupancy = 1.0000
 spin alpha orbital #    5,  eigenvalue =     -8.35832 eV,  occupancy = 1.0000
 spin alpha orbital #    6,  eigenvalue =      6.78147 eV,  occupancy =  .0000
 spin alpha orbital #    7,  eigenvalue =      6.78147 eV,  occupancy =  .0000
 spin alpha orbital #    8,  eigenvalue =      6.78147 eV,  occupancy =  .0000
 spin alpha orbital #    9,  eigenvalue =     11.09189 eV,  occupancy =  .0000
 spin alpha orbital #   10,  eigenvalue =     37.10509 eV,  occupancy =  .0000

 spin beta orbital #     1,  eigenvalue =   -382.85075 eV,  occupancy = 1.0000
 spin beta orbital #     2,  eigenvalue =    -15.33863 eV,  occupancy = 1.0000
 spin beta orbital #     3,  eigenvalue =     -4.15600 eV,  occupancy =  .0000
 spin beta orbital #     4,  eigenvalue =     -4.15600 eV,  occupancy =  .0000
 spin beta orbital #     5,  eigenvalue =     -4.15600 eV,  occupancy =  .0000
 spin beta orbital #     6,  eigenvalue =      8.54539 eV,  occupancy =  .0000
 spin beta orbital #     7,  eigenvalue =      8.54539 eV,  occupancy =  .0000




 dipole moment :                 atomic units               debyes

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

                      total  :      .000000                 .000000

