*****************************************************
*****************************************************
 
 
  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, no diffuse functions                                        
#                                                                              

 input in zmatrix form and angstroms

 starting a geometry optimization 

 the charge on the system is   -1

 diffuse functions will not be added 



 number of orbital basis functions                =   24
 number of charge density fitting functions       =   57

 z-matrix :

     o                                                        0   0   0
     h         1.0000000                                      1   0   0

 cartesian coordinates (with basis sets):

 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 =     10380

 cycle #   1, energy =        -77.322455973     |delta E|      =   .7732246E+02
                                                max |delta P|  =   .1146924E+01

 cycle #   2, energy =        -75.451739213     |delta E|      =   .1870717E+01
                                                max |delta P|  =   .1276522E+00

 cycle #   3, energy =        -75.453088759     |delta E|      =   .1349547E-02
                                                max |delta P|  =   .8258648E-02

 cycle #   4, energy =        -76.065701871     |delta E|      =   .6126131E+00
                                                max |delta P|  =   .6001810E+00

 cycle #   5, energy =        -76.822845904     |delta E|      =   .7571440E+00
                                                max |delta P|  =   .6932839E+00

 cycle #   6, energy =        -77.159129777     |delta E|      =   .3362839E+00
                                                max |delta P|  =   .3506786E+00

 cycle #   7, energy =        -75.325249653     |delta E|      =   .1833880E+01
                                                max |delta P|  =   .9103542E-01

 cycle #   8, energy =        -75.248458728     |delta E|      =   .7679093E-01
                                                max |delta P|  =   .3105586E-01

 cycle #   9, energy =        -75.257444896     |delta E|      =   .8986169E-02
                                                max |delta P|  =   .3188647E-02

 cycle #  10, energy =        -75.261301884     |delta E|      =   .3856988E-02
                                                max |delta P|  =   .7682355E-03

 cycle #  11, energy =        -75.260616686     |delta E|      =   .6851984E-03
                                                max |delta P|  =   .7513816E-04

 cycle #  12, energy =        -75.260611929     |delta E|      =   .4756541E-05
                                                max |delta P|  =   .1204094E-04

 cycle #  13, energy =        -75.260607527     |delta E|      =   .4402935E-05
                                                max |delta P|  =   .4249336E-06

 cycle #  14, energy =        -75.260607840     |delta E|      =   .3137987E-06
                                                max |delta P|  =   .1665675E-07

 cycle #  15, energy =        -75.260607841     |delta E|      =   .2096385E-09
                                                max |delta P|  =   .1340335E-08

 cycle #  16, energy =        -75.260607841     |delta E|      =   .9242740E-10
                                                max |delta P|  =   .1486738E-08

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

 total number of grid points =     10380

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

           gives :         total energy =        -75.260607839




 set of redundant internal coordinates:

      bonds:

            bond #   1 :     2    1         .97807

      angles:


      dihedrals:


      improper torsions:





 rms component of gradient =         .018601
 maximum component of gradient =     .018601
 rms change in coordinates =         .020718
 maximum change in coordinates =     .020718









 geometry #    2

 z-matrix :

     o                                                        0   0   0
     h          .9780728                                      1   0   0

 cartesian coordinates :

     o            .0109636       .0000000       .0000000
     h            .9890364       .0000000       .0000000


 total number of grid points =     10380

 cycle #   1, energy =        -75.260293801     |delta E|      =   .7526029E+02
                                                max |delta P|  =   .1069490E-01

 cycle #   2, energy =        -75.260889288     |delta E|      =   .5954865E-03
                                                max |delta P|  =   .2563000E-02

 cycle #   3, energy =        -75.266538553     |delta E|      =   .5649265E-02
                                                max |delta P|  =   .6500140E-02

 cycle #   4, energy =        -75.248682243     |delta E|      =   .1785631E-01
                                                max |delta P|  =   .1244568E-01

 cycle #   5, energy =        -75.270989054     |delta E|      =   .2230681E-01
                                                max |delta P|  =   .8751478E-02

 cycle #   6, energy =        -75.261090866     |delta E|      =   .9898188E-02
                                                max |delta P|  =   .9594463E-04

 cycle #   7, energy =        -75.261020888     |delta E|      =   .6997746E-04
                                                max |delta P|  =   .5166798E-04

 cycle #   8, energy =        -75.261003542     |delta E|      =   .1734619E-04
                                                max |delta P|  =   .9834549E-05

 cycle #   9, energy =        -75.261013182     |delta E|      =   .9639704E-05
                                                max |delta P|  =   .1466815E-05

 cycle #  10, energy =        -75.261011967     |delta E|      =   .1215011E-05
                                                max |delta P|  =   .2500185E-06

 cycle #  11, energy =        -75.261011815     |delta E|      =   .1513703E-06
                                                max |delta P|  =   .4701387E-07

 cycle #  12, energy =        -75.261011816     |delta E|      =   .2638387E-09
                                                max |delta P|  =   .7194910E-09

 cycle #  13, energy =        -75.261011816     |delta E|      =   .1819274E-09
                                                max |delta P|  =   .2176330E-09

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

 total number of grid points =     10380

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

           gives :         total energy =        -75.261011816




 set of redundant internal coordinates:

      bonds:

            bond #   1 :     2    1         .97753

      angles:


      dihedrals:


      improper torsions:





 rms component of gradient =         .000448
 maximum component of gradient =     .000448
 rms change in coordinates =         .000512
 maximum change in coordinates =     .000512









 geometry #    3

 z-matrix :

     o                                                        0   0   0
     h          .9775314                                      1   0   0

 cartesian coordinates :

     o            .0112343       .0000000       .0000000
     h            .9887657       .0000000       .0000000


 total number of grid points =     10380

 cycle #   1, energy =        -75.260983654     |delta E|      =   .7526098E+02
                                                max |delta P|  =   .4492153E-03

 cycle #   2, energy =        -75.261018591     |delta E|      =   .3493662E-04
                                                max |delta P|  =   .8406361E-04

 cycle #   3, energy =        -75.261147552     |delta E|      =   .1289612E-03
                                                max |delta P|  =   .1920885E-03

 cycle #   4, energy =        -75.260688047     |delta E|      =   .4595050E-03
                                                max |delta P|  =   .3192875E-03

 cycle #   5, energy =        -75.261241487     |delta E|      =   .5534399E-03
                                                max |delta P|  =   .2283052E-03

 cycle #   6, energy =        -75.261013443     |delta E|      =   .2280439E-03
                                                max |delta P|  =   .4700129E-05

 cycle #   7, energy =        -75.261011596     |delta E|      =   .1847606E-05
                                                max |delta P|  =   .2305445E-05

 cycle #   8, energy =        -75.261011965     |delta E|      =   .3699643E-06
                                                max |delta P|  =   .1096761E-06

 cycle #   9, energy =        -75.261012024     |delta E|      =   .5894705E-07
                                                max |delta P|  =   .1188538E-07

 cycle #  10, energy =        -75.261012012     |delta E|      =   .1244703E-07
                                                max |delta P|  =   .8384581E-09

 cycle #  11, energy =        -75.261012011     |delta E|      =   .6191101E-09
                                                max |delta P|  =   .3135081E-10

 cycle #  12, energy =        -75.261012011     |delta E|      =   .1334399E-10
                                                max |delta P|  =   .2706962E-10

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

 total number of grid points =     10380

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

           gives :         total energy =        -75.261012011




 set of redundant internal coordinates:

      bonds:

            bond #   1 :     2    1         .97757

      angles:


      dihedrals:


      improper torsions:





 rms component of gradient =         .000039
 maximum component of gradient =     .000039
 rms change in coordinates =         .000041
 maximum change in coordinates =     .000041






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



 final geometry:

 z-matrix :

     o                                                        0   0   0
     h          .9775314                                      1   0   0

 cartesian coordinates :

     o            .0112343       .0000000       .0000000
     h            .9887657       .0000000       .0000000


 distance matrix in angstroms : 

                1 o        2 h   

     1 o       .000000    .977531
     2 h       .977531    .000000




 mulliken population analysis :

      atom #    1       charge =  -1.1598
      atom #    2       charge =    .1598


 mayer bond order analysis :

      atoms #    1 and    2       bond order =   1.0482


 mayer valence indices :

      atom #    1       valence =   1.0482
      atom #    2       valence =   1.0482





 dipole moment :                 atomic units               debyes

                      x-axis :      .460111                1.169495
                      y-axis :      .000000                 .000000
                      z-axis :      .000000                 .000000

                      total  :      .460111                1.169495

STOP normal
