*****************************************************
*****************************************************
 
 
  welcome!!!  this is DeFT 2.2
 
 
      written by:

              Alain St-Amant
              Sor Koon Goh
              Roger T. Gallant
 
              Department of Chemistry
              University of Ottawa
              10 Marie Curie
              Ottawa, Ontario
              K1N 6N5
 
              st-amant@theory.chem.uottawa.ca
 
*****************************************************
*****************************************************


#                                                                              
# hydroxide anion, diffuse functions on heavy atom only                        
#                                                                              

 input in zmatrix form and angstroms

 starting a geometry optimization 

 the charge on the system is   -1

 diffuse functions will be added to heavy atoms 



 number of orbital basis functions                =   28
 number of charge density fitting functions       =   57

 z-matrix :

     o                                                        0   0   0
     h         1.0000000                                      1   0   0

 cartesian coordinates (with basis sets):

   N.B. on heavy atoms, diffuse functions added to the following bases 

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

 h        1.0000000    .0000000    .0000000      a-hydrogen (3,1;3,1)          
                                                 o-hydrogen (41/1)             


 distance matrix in angstroms : 

                1 o        2 h   

     1 o       .000000   1.000000
     2 h      1.000000    .000000






 geometry #    1

 z-matrix :

     o                                                        0   0   0
     h         1.0000000                                      1   0   0

 cartesian coordinates :

     o            .0000000       .0000000       .0000000
     h           1.0000000       .0000000       .0000000


 total number of grid points =     11035

 cycle #   1, energy =        -77.340768202     |delta E|      =   .7734077E+02
                                                max |delta P|  =   .1146454E+01

 cycle #   2, energy =        -75.420826745     |delta E|      =   .1919941E+01
                                                max |delta P|  =   .1542073E+00

 cycle #   3, energy =        -75.461497496     |delta E|      =   .4067075E-01
                                                max |delta P|  =   .8469190E-02

 cycle #   4, energy =        -76.953982813     |delta E|      =   .1492485E+01
                                                max |delta P|  =   .1115958E+01

 cycle #   5, energy =        -81.843979428     |delta E|      =   .4889997E+01
                                                max |delta P|  =   .1116382E+01

 cycle #   6, energy =        -77.804799988     |delta E|      =   .4039179E+01
                                                max |delta P|  =   .5673218E+00

 cycle #   7, energy =        -76.241295553     |delta E|      =   .1563504E+01
                                                max |delta P|  =   .4070261E+00

 cycle #   8, energy =        -75.728374878     |delta E|      =   .5129207E+00
                                                max |delta P|  =   .3716972E+00

 cycle #   9, energy =        -75.291912202     |delta E|      =   .4364627E+00
                                                max |delta P|  =   .2052328E-01

 cycle #  10, energy =        -75.280378016     |delta E|      =   .1153419E-01
                                                max |delta P|  =   .3242146E-02

 cycle #  11, energy =        -75.280651535     |delta E|      =   .2735187E-03
                                                max |delta P|  =   .4425511E-02

 cycle #  12, energy =        -75.284017893     |delta E|      =   .3366358E-02
                                                max |delta P|  =   .2574489E-03

 cycle #  13, energy =        -75.284189369     |delta E|      =   .1714763E-03
                                                max |delta P|  =   .4566330E-04

 cycle #  14, energy =        -75.284208900     |delta E|      =   .1953064E-04
                                                max |delta P|  =   .6288106E-05

 cycle #  15, energy =        -75.284202220     |delta E|      =   .6680244E-05
                                                max |delta P|  =   .5429875E-06

 cycle #  16, energy =        -75.284201673     |delta E|      =   .5461634E-06
                                                max |delta P|  =   .5357836E-07

 cycle #  17, energy =        -75.284201618     |delta E|      =   .5524342E-07
                                                max |delta P|  =   .2953855E-08

 cycle #  18, energy =        -75.284201616     |delta E|      =   .1957645E-08
                                                max |delta P|  =   .7300716E-09

 cycle #  19, energy =        -75.284201616     |delta E|      =   .4088037E-09
                                                max |delta P|  =   .4311409E-09

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

 total number of grid points =     11035

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

           gives :         total energy =        -75.284201615




 set of redundant internal coordinates:

      bonds:

            bond #   1 :     2    1         .97799

      angles:


      dihedrals:


      improper torsions:





 rms component of gradient =         .018673
 maximum component of gradient =     .018673
 rms change in coordinates =         .020798
 maximum change in coordinates =     .020798









 geometry #    2

 z-matrix :

     o                                                        0   0   0
     h          .9779880                                      1   0   0

 cartesian coordinates :

     o            .0110060       .0000000       .0000000
     h            .9889940       .0000000       .0000000


 total number of grid points =     11035

 cycle #   1, energy =        -75.282895647     |delta E|      =   .7528290E+02
                                                max |delta P|  =   .6093981E-02

 cycle #   2, energy =        -75.284488681     |delta E|      =   .1593034E-02
                                                max |delta P|  =   .1968764E-02

 cycle #   3, energy =        -75.294803825     |delta E|      =   .1031514E-01
                                                max |delta P|  =   .1044710E-01

 cycle #   4, energy =        -75.253737683     |delta E|      =   .4106614E-01
                                                max |delta P|  =   .3497936E-01

 cycle #   5, energy =        -75.316849859     |delta E|      =   .6311218E-01
                                                max |delta P|  =   .2627011E-01

 cycle #   6, energy =        -75.285043858     |delta E|      =   .3180600E-01
                                                max |delta P|  =   .8277988E-03

 cycle #   7, energy =        -75.284449985     |delta E|      =   .5938726E-03
                                                max |delta P|  =   .2333682E-03

 cycle #   8, energy =        -75.284561585     |delta E|      =   .1115997E-03
                                                max |delta P|  =   .4347063E-04

 cycle #   9, energy =        -75.284603764     |delta E|      =   .4217945E-04
                                                max |delta P|  =   .2176701E-04

 cycle #  10, energy =        -75.284598359     |delta E|      =   .5405106E-05
                                                max |delta P|  =   .4731152E-06

 cycle #  11, energy =        -75.284598472     |delta E|      =   .1128255E-06
                                                max |delta P|  =   .7853483E-07

 cycle #  12, energy =        -75.284598478     |delta E|      =   .6254083E-08
                                                max |delta P|  =   .4278113E-08

 cycle #  13, energy =        -75.284598477     |delta E|      =   .7971153E-09
                                                max |delta P|  =   .4364019E-08

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

 total number of grid points =     11035

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

           gives :         total energy =        -75.284598481




 set of redundant internal coordinates:

      bonds:

            bond #   1 :     2    1         .97805

      angles:


      dihedrals:


      improper torsions:





 rms component of gradient =         .000051
 maximum component of gradient =     .000051
 rms change in coordinates =         .000056
 maximum change in coordinates =     .000056






 geometry optimized!!! :-) :-) :-) 



 final geometry:

 z-matrix :

     o                                                        0   0   0
     h          .9779880                                      1   0   0

 cartesian coordinates :

     o            .0110060       .0000000       .0000000
     h            .9889940       .0000000       .0000000


 distance matrix in angstroms : 

                1 o        2 h   

     1 o       .000000    .977988
     2 h       .977988    .000000




 mulliken population analysis :

      atom #    1       charge =  -1.1950
      atom #    2       charge =    .1950


 mayer bond order analysis :

      atoms #    1 and    2       bond order =    .9875


 mayer valence indices :

      atom #    1       valence =    .9875
      atom #    2       valence =    .9875





 dipole moment :                 atomic units               debyes

                      x-axis :      .510763                1.298240
                      y-axis :      .000000                 .000000
                      z-axis :      .000000                 .000000

                      total  :      .510763                1.298240

STOP normal
