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




 vibrational analysis, transition state for isomerization of hcn to hnc         



 input in zmatrix form and angstroms

 performing a vibrational analysis 

 the scf convergence criterion is set at   .1000000E-06

 the geometry optimization criterion is set at   .5000000E-04

 using becke exchange/perdew correlation functional 




 number of orbital basis functions                =   43
 number of charge density fitting functions       =  101
 number of exchange/correlation fitting functions =  101

 cartesian coordinates (with basis sets):

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

 c        1.2115460    .0000000    .0000000      a-carbon (4,4;4,4)            
                                                 o-carbon (7111/411/1*)        

 n         .7857111   1.1200557    .0000000      a-nitrogen (4,4;4,4)          
                                                 o-nitrogen (7111/411/1*)      


 distance matrix in angstroms : 

                1 h        2 c        3 n   

     1 h       .000000   1.211546   1.368162
     2 c      1.211546    .000000   1.198274
     3 n      1.368162   1.198274    .000000





 geometry number   1 of the vibrational analysis

 atom #   1         .0025000    .0000000    .0000000
 atom #   2        1.2115460    .0000000    .0000000
 atom #   3         .7857111   1.1200557    .0000000



 cycle #    1, energy =   -43.8764320834      |delta E|      =   .4387643E+02
                                              max |delta P|  =   .0000000E+00
                                              diis (error)   =   .0000000E+00

 cycle #    2, energy =   -93.1776302474      |delta E|      =   .4930120E+02
                                              max |delta P|  =   .1083859E+01
                                              diis (error)   =   .0000000E+00

 cycle #    3, energy =   -93.0296483077      |delta E|      =   .1479819E+00
                                              max |delta P|  =   .8170633E-02
                                              diis (error)   =   .3974676E-02

 cycle #    4, energy =   -92.9174754439      |delta E|      =   .1121729E+00
                                              max |delta P|  =   .5911015E-02
                                              diis (error)   =   .2119806E-02

 cycle #    5, energy =   -92.8325525671      |delta E|      =   .8492288E-01
                                              max |delta P|  =   .4290480E-02
                                              diis (error)   =   .1131431E-02

 cycle #    6, energy =   -92.5707095144      |delta E|      =   .2618431E+00
                                              max |delta P|  =   .1600402E-02
                                              diis (error)   =   .6044341E-03

 cycle #    7, energy =   -92.5758443459      |delta E|      =   .5134831E-02
                                              max |delta P|  =   .1419075E-01
                                              diis (error)   =   .1248799E-01

 cycle #    8, energy =   -92.5714735460      |delta E|      =   .4370800E-02
                                              max |delta P|  =   .3900867E-02
                                              diis (error)   =   .4899040E-05

 cycle #    9, energy =   -92.5714904593      |delta E|      =   .1691321E-04
                                              max |delta P|  =   .7226478E-03
                                              diis (error)   =   .5974976E-03

 cycle #   10, energy =   -92.5714956803      |delta E|      =   .5221013E-05
                                              max |delta P|  =   .2761359E-03
                                              diis (error)   =   .3341164E-03

 cycle #   11, energy =   -92.5715095745      |delta E|      =   .1389425E-04
                                              max |delta P|  =   .2544885E-02
                                              diis (error)   =   .2531788E-03

 cycle #   12, energy =   -92.5715094262      |delta E|      =   .1483631E-06
                                              max |delta P|  =   .1923719E-04
                                              diis (error)   =   .3643608E-04

 cycle #   13, energy =   -92.5715124034      |delta E|      =   .2977228E-05
                                              max |delta P|  =   .1119193E-02
                                              diis (error)   =   .3777946E-04

 cycle #   14, energy =   -92.5715127459      |delta E|      =   .3425056E-06
                                              max |delta P|  =   .3897912E-03
                                              diis (error)   =   .2718276E-06

 cycle #   15, energy =   -92.5715128018      |delta E|      =   .5593506E-07
                                              max |delta P|  =   .2042916E-03
                                              diis (error)   =   .1026298E-06

 cycle #   16, energy =   -92.5715127348      |delta E|      =   .6705017E-07
                                              max |delta P|  =   .9921028E-04
                                              diis (error)   =   .5298085E-07

 cycle #   17, energy =   -92.5715128263      |delta E|      =   .9154397E-07
                                              max |delta P|  =   .5318446E-04
                                              diis (error)   =   .7494410E-07

 cycle #   18, energy =   -92.5715128250      |delta E|      =   .1298645E-08
                                              max |delta P|  =   .1009177E-04
                                              diis (error)   =   .5024195E-09

 cycle #   19, energy =   -92.5715128243      |delta E|      =   .6886580E-09
                                              max |delta P|  =   .2849099E-05
                                              diis (error)   =   .5903651E-10

 cycle #   20, energy =   -92.5715128248      |delta E|      =   .5070149E-09
                                              max |delta P|  =   .8571523E-06
                                              diis (error)   =   .4877876E-11

 cycle #   21, energy =   -92.5715128245      |delta E|      =   .3685443E-09
                                              max |delta P|  =   .2739453E-06
                                              diis (error)   =   .4362542E-12

 cycle #   22, energy =   -92.5715128246      |delta E|      =   .1635101E-09
                                              max |delta P|  =   .5876535E-07
                                              diis (error)   =   .4278351E-13

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

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

           gives :         total energy =      -92.5720976535



 dipole moment :                 atomic units               debyes

                      x-axis :     -.467436               -1.188112
                      y-axis :     -.229320                -.582878
                      z-axis :      .000221                 .000561

                      total  :      .520657                1.323388




 geometry number   2 of the vibrational analysis

 atom #   1         .0000000    .0025000    .0000000
 atom #   2        1.2115460    .0000000    .0000000
 atom #   3         .7857111   1.1200557    .0000000



 cycle #    1, energy =   -92.5699510586      |delta E|      =   .9256995E+02
                                              max |delta P|  =   .0000000E+00
                                              diis (error)   =   .0000000E+00

 cycle #    2, energy =   -92.5706775355      |delta E|      =   .7264768E-03
                                              max |delta P|  =   .1088451E-02
                                              diis (error)   =   .0000000E+00

 cycle #    3, energy =   -92.5709536763      |delta E|      =   .2761408E-03
                                              max |delta P|  =   .5006271E-03
                                              diis (error)   =   .2819674E-06

 cycle #    4, energy =   -92.5715157261      |delta E|      =   .5620498E-03
                                              max |delta P|  =   .9999962E-04
                                              diis (error)   =   .1172246E-07

 cycle #    5, energy =   -92.5715156413      |delta E|      =   .8476806E-07
                                              max |delta P|  =   .3935113E-04
                                              diis (error)   =   .4446494E-07

 cycle #    6, energy =   -92.5715157669      |delta E|      =   .1255802E-06
                                              max |delta P|  =   .1549620E-03
                                              diis (error)   =   .9600453E-07

 cycle #    7, energy =   -92.5715157610      |delta E|      =   .5882015E-08
                                              max |delta P|  =   .1118235E-03
                                              diis (error)   =   .2734255E-07

 cycle #    8, energy =   -92.5715157830      |delta E|      =   .2200460E-07
                                              max |delta P|  =   .2155374E-04
                                              diis (error)   =   .3339646E-07

 cycle #    9, energy =   -92.5715158052      |delta E|      =   .2219741E-07
                                              max |delta P|  =   .5397420E-04
                                              diis (error)   =   .1717553E-07

 cycle #   10, energy =   -92.5715158069      |delta E|      =   .1687908E-08
                                              max |delta P|  =   .1388145E-05
                                              diis (error)   =   .1841599E-10

 cycle #   11, energy =   -92.5715158066      |delta E|      =   .3006448E-09
                                              max |delta P|  =   .2237354E-06
                                              diis (error)   =   .4555160E-12

 cycle #   12, energy =   -92.5715158066      |delta E|      =   .2268052E-10
                                              max |delta P|  =   .3868334E-07
                                              diis (error)   =   .4489901E-14

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

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

           gives :         total energy =      -92.5721001185



 dipole moment :                 atomic units               debyes

                      x-axis :     -.469279               -1.192798
                      y-axis :     -.228279                -.580231
                      z-axis :      .000223                 .000566

                      total  :      .521857                1.326437




 geometry number   3 of the vibrational analysis

 atom #   1         .0000000    .0000000    .0025000
 atom #   2        1.2115460    .0000000    .0000000
 atom #   3         .7857111   1.1200557    .0000000



 cycle #    1, energy =   -92.5698191414      |delta E|      =   .9256982E+02
                                              max |delta P|  =   .0000000E+00
                                              diis (error)   =   .0000000E+00

 cycle #    2, energy =   -92.5705221165      |delta E|      =   .7029751E-03
                                              max |delta P|  =   .6013136E-03
                                              diis (error)   =   .0000000E+00

 cycle #    3, energy =   -92.5707076090      |delta E|      =   .1854924E-03
                                              max |delta P|  =   .2311201E-03
                                              diis (error)   =   .7826032E-07

 cycle #    4, energy =   -92.5715116204      |delta E|      =   .8040115E-03
                                              max |delta P|  =   .5739185E-04
                                              diis (error)   =   .4281539E-08

 cycle #    5, energy =   -92.5715116078      |delta E|      =   .1264564E-07
                                              max |delta P|  =   .1966272E-04
                                              diis (error)   =   .1787337E-07

 cycle #    6, energy =   -92.5715115954      |delta E|      =   .1240213E-07
                                              max |delta P|  =   .1456071E-04
                                              diis (error)   =   .1012266E-07

 cycle #    7, energy =   -92.5715115741      |delta E|      =   .2129568E-07
                                              max |delta P|  =   .2010392E-04
                                              diis (error)   =   .5754411E-08

 cycle #    8, energy =   -92.5715115524      |delta E|      =   .2167923E-07
                                              max |delta P|  =   .1505190E-04
                                              diis (error)   =   .1830724E-08

 cycle #    9, energy =   -92.5715115314      |delta E|      =   .2105344E-07
                                              max |delta P|  =   .1003702E-04
                                              diis (error)   =   .2479657E-09

 cycle #   10, energy =   -92.5715115373      |delta E|      =   .5979786E-08
                                              max |delta P|  =   .5922820E-05
                                              diis (error)   =   .2170280E-09

 cycle #   11, energy =   -92.5715115368      |delta E|      =   .5645688E-09
                                              max |delta P|  =   .3623956E-05
                                              diis (error)   =   .2692999E-09

 cycle #   12, energy =   -92.5715115371      |delta E|      =   .2940226E-09
                                              max |delta P|  =   .1185847E-05
                                              diis (error)   =   .1084902E-10

 cycle #   13, energy =   -92.5715115374      |delta E|      =   .3087166E-09
                                              max |delta P|  =   .7225844E-06
                                              diis (error)   =   .3583163E-11

 cycle #   14, energy =   -92.5715115373      |delta E|      =   .7588596E-10
                                              max |delta P|  =   .1278568E-06
                                              diis (error)   =   .2730283E-12

 cycle #   15, energy =   -92.5715115373      |delta E|      =   .4342837E-10
                                              max |delta P|  =   .2109967E-07
                                              diis (error)   =   .3944867E-14

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

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

           gives :         total energy =      -92.5720973706



 dipole moment :                 atomic units               debyes

                      x-axis :     -.469160               -1.192496
                      y-axis :     -.229895                -.584340
                      z-axis :      .001368                 .003478

                      total  :      .522461                1.327973




 geometry number   4 of the vibrational analysis

 atom #   1         .0000000    .0000000    .0000000
 atom #   2        1.2140460    .0000000    .0000000
 atom #   3         .7857111   1.1200557    .0000000



 cycle #    1, energy =   -92.5674352142      |delta E|      =   .9256744E+02
                                              max |delta P|  =   .0000000E+00
                                              diis (error)   =   .0000000E+00

 cycle #    2, energy =   -92.5693641615      |delta E|      =   .1928947E-02
                                              max |delta P|  =   .9790788E-03
                                              diis (error)   =   .0000000E+00

 cycle #    3, energy =   -92.5698644448      |delta E|      =   .5002832E-03
                                              max |delta P|  =   .3094890E-03
                                              diis (error)   =   .1663433E-06

 cycle #    4, energy =   -92.5714792178      |delta E|      =   .1614773E-02
                                              max |delta P|  =   .7800754E-04
                                              diis (error)   =   .2451851E-07

 cycle #    5, energy =   -92.5714792900      |delta E|      =   .7224270E-07
                                              max |delta P|  =   .2121270E-04
                                              diis (error)   =   .1372184E-06

 cycle #    6, energy =   -92.5714793472      |delta E|      =   .5718124E-07
                                              max |delta P|  =   .1863743E-04
                                              diis (error)   =   .8709858E-07

 cycle #    7, energy =   -92.5714793856      |delta E|      =   .3843171E-07
                                              max |delta P|  =   .1473597E-04
                                              diis (error)   =   .5342500E-07

 cycle #    8, energy =   -92.5714794419      |delta E|      =   .5627146E-07
                                              max |delta P|  =   .2600274E-04
                                              diis (error)   =   .3305294E-07

 cycle #    9, energy =   -92.5714795174      |delta E|      =   .7554556E-07
                                              max |delta P|  =   .5753226E-04
                                              diis (error)   =   .9240036E-08

 cycle #   10, energy =   -92.5714795332      |delta E|      =   .1572796E-07
                                              max |delta P|  =   .2396853E-04
                                              diis (error)   =   .1046684E-07

 cycle #   11, energy =   -92.5714795299      |delta E|      =   .3283759E-08
                                              max |delta P|  =   .1645783E-04
                                              diis (error)   =   .3946715E-09

 cycle #   12, energy =   -92.5714795274      |delta E|      =   .2450065E-08
                                              max |delta P|  =   .8422389E-05
                                              diis (error)   =   .4480629E-09

 cycle #   13, energy =   -92.5714795303      |delta E|      =   .2876050E-08
                                              max |delta P|  =   .5272601E-05
                                              diis (error)   =   .1609924E-09

 cycle #   14, energy =   -92.5714795291      |delta E|      =   .1204512E-08
                                              max |delta P|  =   .3243150E-05
                                              diis (error)   =   .2182320E-09

 cycle #   15, energy =   -92.5714795291      |delta E|      =   .4564527E-10
                                              max |delta P|  =   .7133579E-06
                                              diis (error)   =   .1480782E-11

 cycle #   16, energy =   -92.5714795292      |delta E|      =   .1288640E-09
                                              max |delta P|  =   .1825881E-06
                                              diis (error)   =   .1322285E-12

 cycle #   17, energy =   -92.5714795292      |delta E|      =   .2685852E-10
                                              max |delta P|  =   .2203624E-07
                                              diis (error)   =   .4991901E-14

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

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

           gives :         total energy =      -92.5720658040



 dipole moment :                 atomic units               debyes

                      x-axis :     -.470056               -1.194771
                      y-axis :     -.230057                -.584751
                      z-axis :      .000224                 .000569

                      total  :      .523334                1.330193




 geometry number   5 of the vibrational analysis

 atom #   1         .0000000    .0000000    .0000000
 atom #   2        1.2115460    .0025000    .0000000
 atom #   3         .7857111   1.1200557    .0000000



 cycle #    1, energy =   -92.5803063868      |delta E|      =   .9258031E+02
                                              max |delta P|  =   .0000000E+00
                                              diis (error)   =   .0000000E+00

 cycle #    2, energy =   -92.5757870267      |delta E|      =   .4519360E-02
                                              max |delta P|  =   .1380330E-02
                                              diis (error)   =   .0000000E+00

 cycle #    3, energy =   -92.5748900355      |delta E|      =   .8969912E-03
                                              max |delta P|  =   .5858257E-03
                                              diis (error)   =   .6126022E-06

 cycle #    4, energy =   -92.5715850054      |delta E|      =   .3305030E-02
                                              max |delta P|  =   .1505123E-03
                                              diis (error)   =   .1265040E-06

 cycle #    5, energy =   -92.5715854406      |delta E|      =   .4351962E-06
                                              max |delta P|  =   .8544213E-04
                                              diis (error)   =   .7426076E-06

 cycle #    6, energy =   -92.5715856220      |delta E|      =   .1813990E-06
                                              max |delta P|  =   .1370381E-03
                                              diis (error)   =   .3295880E-06

 cycle #    7, energy =   -92.5715856793      |delta E|      =   .5722433E-07
                                              max |delta P|  =   .2899508E-04
                                              diis (error)   =   .1914194E-07

 cycle #    8, energy =   -92.5715856555      |delta E|      =   .2377571E-07
                                              max |delta P|  =   .3838743E-04
                                              diis (error)   =   .3012977E-08

 cycle #    9, energy =   -92.5715856761      |delta E|      =   .2063099E-07
                                              max |delta P|  =   .2076856E-04
                                              diis (error)   =   .1381713E-07

 cycle #   10, energy =   -92.5715856774      |delta E|      =   .1267480E-08
                                              max |delta P|  =   .2698471E-05
                                              diis (error)   =   .1321332E-10

 cycle #   11, energy =   -92.5715856769      |delta E|      =   .4754526E-09
                                              max |delta P|  =   .8796246E-06
                                              diis (error)   =   .3465527E-11

 cycle #   12, energy =   -92.5715856770      |delta E|      =   .1032845E-09
                                              max |delta P|  =   .1609437E-06
                                              diis (error)   =   .1615601E-12

 cycle #   13, energy =   -92.5715856770      |delta E|      =   .4007461E-11
                                              max |delta P|  =   .1492631E-07
                                              diis (error)   =   .1401923E-14

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

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

           gives :         total energy =      -92.5721644993



 dipole moment :                 atomic units               debyes

                      x-axis :     -.470190               -1.195113
                      y-axis :     -.230764                -.586547
                      z-axis :      .000219                 .000557

                      total  :      .523766                1.331290




 geometry number   6 of the vibrational analysis

 atom #   1         .0000000    .0000000    .0000000
 atom #   2        1.2115460    .0000000    .0025000
 atom #   3         .7857111   1.1200557    .0000000



 cycle #    1, energy =   -92.5668744492      |delta E|      =   .9256687E+02
                                              max |delta P|  =   .0000000E+00
                                              diis (error)   =   .0000000E+00

 cycle #    2, energy =   -92.5694471574      |delta E|      =   .2572708E-02
                                              max |delta P|  =   .8939409E-03
                                              diis (error)   =   .0000000E+00

 cycle #    3, energy =   -92.5698415735      |delta E|      =   .3944161E-03
                                              max |delta P|  =   .3045113E-03
                                              diis (error)   =   .1992246E-06

 cycle #    4, energy =   -92.5715135808      |delta E|      =   .1672007E-02
                                              max |delta P|  =   .8912886E-04
                                              diis (error)   =   .4820273E-07

 cycle #    5, energy =   -92.5715136594      |delta E|      =   .7864070E-07
                                              max |delta P|  =   .2540398E-04
                                              diis (error)   =   .3153832E-06

 cycle #    6, energy =   -92.5715136951      |delta E|      =   .3565582E-07
                                              max |delta P|  =   .1315102E-04
                                              diis (error)   =   .2230999E-06

 cycle #    7, energy =   -92.5715137212      |delta E|      =   .2612393E-07
                                              max |delta P|  =   .1006856E-04
                                              diis (error)   =   .1815999E-06

 cycle #    8, energy =   -92.5715138083      |delta E|      =   .8713216E-07
                                              max |delta P|  =   .6103008E-04
                                              diis (error)   =   .1524844E-06

 cycle #    9, energy =   -92.5715138100      |delta E|      =   .1645333E-08
                                              max |delta P|  =   .1044201E-03
                                              diis (error)   =   .3320241E-07

 cycle #   10, energy =   -92.5715138922      |delta E|      =   .8220513E-07
                                              max |delta P|  =   .5156191E-04
                                              diis (error)   =   .4288295E-07

 cycle #   11, energy =   -92.5715139023      |delta E|      =   .1016612E-07
                                              max |delta P|  =   .2296072E-04
                                              diis (error)   =   .2108179E-08

 cycle #   12, energy =   -92.5715138918      |delta E|      =   .1054906E-07
                                              max |delta P|  =   .1291260E-04
                                              diis (error)   =   .3650937E-08

 cycle #   13, energy =   -92.5715138962      |delta E|      =   .4386948E-08
                                              max |delta P|  =   .1480289E-04
                                              diis (error)   =   .5996004E-09

 cycle #   14, energy =   -92.5715138934      |delta E|      =   .2763898E-08
                                              max |delta P|  =   .1043367E-04
                                              diis (error)   =   .3172746E-08

 cycle #   15, energy =   -92.5715138930      |delta E|      =   .3787193E-09
                                              max |delta P|  =   .1077710E-05
                                              diis (error)   =   .4504653E-11

 cycle #   16, energy =   -92.5715138934      |delta E|      =   .3969802E-09
                                              max |delta P|  =   .3948819E-06
                                              diis (error)   =   .1412284E-11

 cycle #   17, energy =   -92.5715138932      |delta E|      =   .1948735E-09
                                              max |delta P|  =   .1090765E-06
                                              diis (error)   =   .9769692E-13

 cycle #   18, energy =   -92.5715138933      |delta E|      =   .4666845E-10
                                              max |delta P|  =   .2927088E-07
                                              diis (error)   =   .6428790E-14

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

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

           gives :         total energy =      -92.5720970901



 dipole moment :                 atomic units               debyes

                      x-axis :     -.469156               -1.192484
                      y-axis :     -.229894                -.584338
                      z-axis :     -.000414                -.001053

                      total  :      .522455                1.327957




 geometry number   7 of the vibrational analysis

 atom #   1         .0000000    .0000000    .0000000
 atom #   2        1.2115460    .0000000    .0000000
 atom #   3         .7882111   1.1200557    .0000000



 cycle #    1, energy =   -92.5723257367      |delta E|      =   .9257233E+02
                                              max |delta P|  =   .0000000E+00
                                              diis (error)   =   .0000000E+00

 cycle #    2, energy =   -92.5718324535      |delta E|      =   .4932833E-03
                                              max |delta P|  =   .8950572E-03
                                              diis (error)   =   .0000000E+00

 cycle #    3, energy =   -92.5717929591      |delta E|      =   .3949434E-04
                                              max |delta P|  =   .9750895E-04
                                              diis (error)   =   .3718835E-07

 cycle #    4, energy =   -92.5715427883      |delta E|      =   .2501708E-03
                                              max |delta P|  =   .3424908E-04
                                              diis (error)   =   .1050182E-07

 cycle #    5, energy =   -92.5715427878      |delta E|      =   .4635439E-09
                                              max |delta P|  =   .1511703E-04
                                              diis (error)   =   .7907920E-07

 cycle #    6, energy =   -92.5715427789      |delta E|      =   .8948078E-08
                                              max |delta P|  =   .1058145E-04
                                              diis (error)   =   .5011168E-07

 cycle #    7, energy =   -92.5715427656      |delta E|      =   .1323684E-07
                                              max |delta P|  =   .1046097E-04
                                              diis (error)   =   .3450729E-07

 cycle #    8, energy =   -92.5715427281      |delta E|      =   .3753721E-07
                                              max |delta P|  =   .2198053E-04
                                              diis (error)   =   .2218099E-07

 cycle #    9, energy =   -92.5715425848      |delta E|      =   .1433368E-06
                                              max |delta P|  =   .3854018E-04
                                              diis (error)   =   .5795201E-08

 cycle #   10, energy =   -92.5715425887      |delta E|      =   .3888502E-08
                                              max |delta P|  =   .1730932E-04
                                              diis (error)   =   .3639286E-08

 cycle #   11, energy =   -92.5715426001      |delta E|      =   .1146768E-07
                                              max |delta P|  =   .1444465E-04
                                              diis (error)   =   .7849249E-10

 cycle #   12, energy =   -92.5715426007      |delta E|      =   .6256755E-09
                                              max |delta P|  =   .4350985E-05
                                              diis (error)   =   .3788107E-09

 cycle #   13, energy =   -92.5715425983      |delta E|      =   .2494971E-08
                                              max |delta P|  =   .3538105E-05
                                              diis (error)   =   .1493465E-10

 cycle #   14, energy =   -92.5715425992      |delta E|      =   .9450503E-09
                                              max |delta P|  =   .8882351E-06
                                              diis (error)   =   .2525890E-11

 cycle #   15, energy =   -92.5715425986      |delta E|      =   .5727117E-09
                                              max |delta P|  =   .4062497E-06
                                              diis (error)   =   .1178033E-11

 cycle #   16, energy =   -92.5715425988      |delta E|      =   .1893596E-09
                                              max |delta P|  =   .3801274E-06
                                              diis (error)   =   .6075221E-12

 cycle #   17, energy =   -92.5715425988      |delta E|      =   .3151968E-10
                                              max |delta P|  =   .1600137E-06
                                              diis (error)   =   .4423061E-12

 cycle #   18, energy =   -92.5715425987      |delta E|      =   .3582556E-10
                                              max |delta P|  =   .3716450E-07
                                              diis (error)   =   .4327448E-13

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

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

           gives :         total energy =      -92.5721222588



 dipole moment :                 atomic units               debyes

                      x-axis :     -.469975               -1.194567
                      y-axis :     -.230318                -.585414
                      z-axis :      .000218                 .000555

                      total  :      .523377                1.330301




 geometry number   8 of the vibrational analysis

 atom #   1         .0000000    .0000000    .0000000
 atom #   2        1.2115460    .0000000    .0000000
 atom #   3         .7857111   1.1225557    .0000000



 cycle #    1, energy =   -92.5643110605      |delta E|      =   .9256431E+02
                                              max |delta P|  =   .0000000E+00
                                              diis (error)   =   .0000000E+00

 cycle #    2, energy =   -92.5680688767      |delta E|      =   .3757816E-02
                                              max |delta P|  =   .1143998E-02
                                              diis (error)   =   .0000000E+00

 cycle #    3, energy =   -92.5686898783      |delta E|      =   .6210015E-03
                                              max |delta P|  =   .3316623E-03
                                              diis (error)   =   .3774902E-06

 cycle #    4, energy =   -92.5714203218      |delta E|      =   .2730443E-02
                                              max |delta P|  =   .1425973E-03
                                              diis (error)   =   .9075121E-07

 cycle #    5, energy =   -92.5714193121      |delta E|      =   .1009685E-05
                                              max |delta P|  =   .1612131E-03
                                              diis (error)   =   .5655268E-06

 cycle #    6, energy =   -92.5714196035      |delta E|      =   .2914030E-06
                                              max |delta P|  =   .3382995E-04
                                              diis (error)   =   .1657947E-05

 cycle #    7, energy =   -92.5714195876      |delta E|      =   .1587242E-07
                                              max |delta P|  =   .2080523E-05
                                              diis (error)   =   .1381023E-05

 cycle #    8, energy =   -92.5714190095      |delta E|      =   .5780552E-06
                                              max |delta P|  =   .7521321E-04
                                              diis (error)   =   .1398287E-05

 cycle #    9, energy =   -92.5714209246      |delta E|      =   .1915059E-05
                                              max |delta P|  =   .4300409E-03
                                              diis (error)   =   .1996397E-05

 cycle #   10, energy =   -92.5714209246      |delta E|      =   .3697664E-10
                                              max |delta P|  =   .1312160E-04
                                              diis (error)   =   .7009606E-09

 cycle #   11, energy =   -92.5714209237      |delta E|      =   .9667929E-09
                                              max |delta P|  =   .5096367E-05
                                              diis (error)   =   .3513043E-09

 cycle #   12, energy =   -92.5714209261      |delta E|      =   .2472575E-08
                                              max |delta P|  =   .2461112E-05
                                              diis (error)   =   .8572727E-10

 cycle #   13, energy =   -92.5714209258      |delta E|      =   .3009006E-09
                                              max |delta P|  =   .2248520E-06
                                              diis (error)   =   .2139403E-12

 cycle #   14, energy =   -92.5714209259      |delta E|      =   .4391154E-10
                                              max |delta P|  =   .6227344E-07
                                              diis (error)   =   .2591928E-13

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

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

           gives :         total energy =      -92.5720083972



 dipole moment :                 atomic units               debyes

                      x-axis :     -.468006               -1.189563
                      y-axis :     -.230652                -.586262
                      z-axis :      .000221                 .000562

                      total  :      .521757                1.326184




 geometry number   9 of the vibrational analysis

 atom #   1         .0000000    .0000000    .0000000
 atom #   2        1.2115460    .0000000    .0000000
 atom #   3         .7857111   1.1200557    .0025000



 cycle #    1, energy =   -92.5778258862      |delta E|      =   .9257783E+02
                                              max |delta P|  =   .0000000E+00
                                              diis (error)   =   .0000000E+00

 cycle #    2, energy =   -92.5745593455      |delta E|      =   .3266541E-02
                                              max |delta P|  =   .9588481E-03
                                              diis (error)   =   .0000000E+00

 cycle #    3, energy =   -92.5739822605      |delta E|      =   .5770850E-03
                                              max |delta P|  =   .2633165E-03
                                              diis (error)   =   .2363252E-06

 cycle #    4, energy =   -92.5715148757      |delta E|      =   .2467385E-02
                                              max |delta P|  =   .1375659E-03
                                              diis (error)   =   .5115010E-07

 cycle #    5, energy =   -92.5715150603      |delta E|      =   .1845636E-06
                                              max |delta P|  =   .5214290E-04
                                              diis (error)   =   .2492884E-06

 cycle #    6, energy =   -92.5715151622      |delta E|      =   .1019174E-06
                                              max |delta P|  =   .4211166E-04
                                              diis (error)   =   .1104747E-06

 cycle #    7, energy =   -92.5715152075      |delta E|      =   .4527348E-07
                                              max |delta P|  =   .2924878E-04
                                              diis (error)   =   .3920028E-07

 cycle #    8, energy =   -92.5715152316      |delta E|      =   .2415121E-07
                                              max |delta P|  =   .3541320E-04
                                              diis (error)   =   .9895797E-08

 cycle #    9, energy =   -92.5715152127      |delta E|      =   .1894242E-07
                                              max |delta P|  =   .2300027E-04
                                              diis (error)   =   .1213093E-08

 cycle #   10, energy =   -92.5715152134      |delta E|      =   .7442793E-09
                                              max |delta P|  =   .1347140E-04
                                              diis (error)   =   .2671669E-08

 cycle #   11, energy =   -92.5715152234      |delta E|      =   .9978635E-08
                                              max |delta P|  =   .5720874E-05
                                              diis (error)   =   .2805111E-09

 cycle #   12, energy =   -92.5715152189      |delta E|      =   .4439244E-08
                                              max |delta P|  =   .3061567E-05
                                              diis (error)   =   .1004040E-09

 cycle #   13, energy =   -92.5715152193      |delta E|      =   .3159073E-09
                                              max |delta P|  =   .4456370E-06
                                              diis (error)   =   .8838548E-12

 cycle #   14, energy =   -92.5715152192      |delta E|      =   .2432898E-10
                                              max |delta P|  =   .4912050E-07
                                              diis (error)   =   .2866187E-13

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

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

           gives :         total energy =      -92.5720968631



 dipole moment :                 atomic units               debyes

                      x-axis :     -.469156               -1.192484
                      y-axis :     -.229898                -.584347
                      z-axis :     -.000291                -.000739

                      total  :      .522456                1.327961




 geometry number  10 of the vibrational analysis

 atom #   1        -.0025000    .0000000    .0000000
 atom #   2        1.2115460    .0000000    .0000000
 atom #   3         .7857111   1.1200557    .0000000



 cycle #    1, energy =   -92.5682861221      |delta E|      =   .9256829E+02
                                              max |delta P|  =   .0000000E+00
                                              diis (error)   =   .0000000E+00

 cycle #    2, energy =   -92.5697054839      |delta E|      =   .1419362E-02
                                              max |delta P|  =   .9575707E-03
                                              diis (error)   =   .0000000E+00

 cycle #    3, energy =   -92.5701610289      |delta E|      =   .4555450E-03
                                              max |delta P|  =   .3008321E-03
                                              diis (error)   =   .8690507E-07

 cycle #    4, energy =   -92.5715094300      |delta E|      =   .1348401E-02
                                              max |delta P|  =   .6201940E-04
                                              diis (error)   =   .8517083E-08

 cycle #    5, energy =   -92.5715094493      |delta E|      =   .1921754E-07
                                              max |delta P|  =   .2010067E-04
                                              diis (error)   =   .4136753E-07

 cycle #    6, energy =   -92.5715094618      |delta E|      =   .1251018E-07
                                              max |delta P|  =   .2611116E-04
                                              diis (error)   =   .2282899E-07

 cycle #    7, energy =   -92.5715094582      |delta E|      =   .3547569E-08
                                              max |delta P|  =   .2739969E-04
                                              diis (error)   =   .7429496E-08

 cycle #    8, energy =   -92.5715094507      |delta E|      =   .7514075E-08
                                              max |delta P|  =   .1706531E-04
                                              diis (error)   =   .8596154E-09

 cycle #    9, energy =   -92.5715094479      |delta E|      =   .2806644E-08
                                              max |delta P|  =   .8575388E-05
                                              diis (error)   =   .1994605E-09

 cycle #   10, energy =   -92.5715094476      |delta E|      =   .2854676E-09
                                              max |delta P|  =   .1111877E-05
                                              diis (error)   =   .1013223E-08

 cycle #   11, energy =   -92.5715094480      |delta E|      =   .3379341E-09
                                              max |delta P|  =   .6889411E-06
                                              diis (error)   =   .1139362E-08

 cycle #   12, energy =   -92.5715094525      |delta E|      =   .4536247E-08
                                              max |delta P|  =   .5405051E-05
                                              diis (error)   =   .9230441E-09

 cycle #   13, energy =   -92.5715094517      |delta E|      =   .8183463E-09
                                              max |delta P|  =   .9773585E-06
                                              diis (error)   =   .1527591E-10

 cycle #   14, energy =   -92.5715094519      |delta E|      =   .1989804E-09
                                              max |delta P|  =   .2452358E-06
                                              diis (error)   =   .3571177E-12

 cycle #   15, energy =   -92.5715094518      |delta E|      =   .1105604E-09
                                              max |delta P|  =   .5011420E-07
                                              diis (error)   =   .1019986E-13

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

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

           gives :         total energy =      -92.5720918441



 dipole moment :                 atomic units               debyes

                      x-axis :     -.470880               -1.196867
                      y-axis :     -.230470                -.585800
                      z-axis :      .000221                 .000562

                      total  :      .524256                1.332536




 geometry number  11 of the vibrational analysis

 atom #   1         .0000000   -.0025000    .0000000
 atom #   2        1.2115460    .0000000    .0000000
 atom #   3         .7857111   1.1200557    .0000000



 cycle #    1, energy =   -92.5730719387      |delta E|      =   .9257307E+02
                                              max |delta P|  =   .0000000E+00
                                              diis (error)   =   .0000000E+00

 cycle #    2, energy =   -92.5723459638      |delta E|      =   .7259749E-03
                                              max |delta P|  =   .1085709E-02
                                              diis (error)   =   .0000000E+00

 cycle #    3, energy =   -92.5720725710      |delta E|      =   .2733928E-03
                                              max |delta P|  =   .4994092E-03
                                              diis (error)   =   .2804780E-06

 cycle #    4, energy =   -92.5715118208      |delta E|      =   .5607502E-03
                                              max |delta P|  =   .1012916E-03
                                              diis (error)   =   .1183395E-07

 cycle #    5, energy =   -92.5715117661      |delta E|      =   .5473117E-07
                                              max |delta P|  =   .3503742E-04
                                              diis (error)   =   .4377627E-07

 cycle #    6, energy =   -92.5715118439      |delta E|      =   .7781483E-07
                                              max |delta P|  =   .1628977E-03
                                              diis (error)   =   .9094988E-07

 cycle #    7, energy =   -92.5715118685      |delta E|      =   .2461260E-07
                                              max |delta P|  =   .6450161E-04
                                              diis (error)   =   .4112442E-07

 cycle #    8, energy =   -92.5715118624      |delta E|      =   .6122292E-08
                                              max |delta P|  =   .2942047E-04
                                              diis (error)   =   .1164084E-08

 cycle #    9, energy =   -92.5715118653      |delta E|      =   .2872440E-08
                                              max |delta P|  =   .1640386E-04
                                              diis (error)   =   .1175787E-08

 cycle #   10, energy =   -92.5715118672      |delta E|      =   .1961240E-08
                                              max |delta P|  =   .2622249E-05
                                              diis (error)   =   .1153367E-09

 cycle #   11, energy =   -92.5715118666      |delta E|      =   .5778986E-09
                                              max |delta P|  =   .6584353E-06
                                              diis (error)   =   .1184739E-10

 cycle #   12, energy =   -92.5715118667      |delta E|      =   .1099068E-09
                                              max |delta P|  =   .5489478E-07
                                              diis (error)   =   .2589209E-13

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

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

           gives :         total energy =      -92.5720947047



 dipole moment :                 atomic units               debyes

                      x-axis :     -.469035               -1.192178
                      y-axis :     -.231520                -.588468
                      z-axis :      .000219                 .000557

                      total  :      .523064                1.329505




 geometry number  12 of the vibrational analysis

 atom #   1         .0000000    .0000000   -.0025000
 atom #   2        1.2115460    .0000000    .0000000
 atom #   3         .7857111   1.1200557    .0000000



 cycle #    1, energy =   -92.5731993281      |delta E|      =   .9257320E+02
                                              max |delta P|  =   .0000000E+00
                                              diis (error)   =   .0000000E+00

 cycle #    2, energy =   -92.5725020982      |delta E|      =   .6972299E-03
                                              max |delta P|  =   .6013711E-03
                                              diis (error)   =   .0000000E+00

 cycle #    3, energy =   -92.5723174215      |delta E|      =   .1846767E-03
                                              max |delta P|  =   .2297485E-03
                                              diis (error)   =   .7738628E-07

 cycle #    4, energy =   -92.5715155322      |delta E|      =   .8018893E-03
                                              max |delta P|  =   .5466110E-04
                                              diis (error)   =   .4266763E-08

 cycle #    5, energy =   -92.5715155719      |delta E|      =   .3970800E-07
                                              max |delta P|  =   .2327846E-04
                                              diis (error)   =   .1893021E-07

 cycle #    6, energy =   -92.5715156087      |delta E|      =   .3683533E-07
                                              max |delta P|  =   .2291326E-04
                                              diis (error)   =   .9789897E-08

 cycle #    7, energy =   -92.5715156353      |delta E|      =   .2651660E-07
                                              max |delta P|  =   .1580594E-04
                                              diis (error)   =   .3734882E-08

 cycle #    8, energy =   -92.5715156595      |delta E|      =   .2421180E-07
                                              max |delta P|  =   .1375710E-04
                                              diis (error)   =   .1123848E-08

 cycle #    9, energy =   -92.5715156713      |delta E|      =   .1180987E-07
                                              max |delta P|  =   .5291039E-05
                                              diis (error)   =   .9998925E-10

 cycle #   10, energy =   -92.5715156680      |delta E|      =   .3308486E-08
                                              max |delta P|  =   .1933002E-05
                                              diis (error)   =   .1462656E-10

 cycle #   11, energy =   -92.5715156687      |delta E|      =   .7662777E-09
                                              max |delta P|  =   .1301896E-05
                                              diis (error)   =   .9753504E-11

 cycle #   12, energy =   -92.5715156685      |delta E|      =   .2634408E-09
                                              max |delta P|  =   .6444556E-06
                                              diis (error)   =   .1419904E-10

 cycle #   13, energy =   -92.5715156684      |delta E|      =   .6062351E-10
                                              max |delta P|  =   .7856186E-07
                                              diis (error)   =   .1196053E-12

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

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

           gives :         total energy =      -92.5720969519



 dipole moment :                 atomic units               debyes

                      x-axis :     -.469156               -1.192484
                      y-axis :     -.229898                -.584346
                      z-axis :     -.000926                -.002355

                      total  :      .522457                1.327963




 geometry number  13 of the vibrational analysis

 atom #   1         .0000000    .0000000    .0000000
 atom #   2        1.2090460    .0000000    .0000000
 atom #   3         .7857111   1.1200557    .0000000



 cycle #    1, energy =   -92.5755920732      |delta E|      =   .9257559E+02
                                              max |delta P|  =   .0000000E+00
                                              diis (error)   =   .0000000E+00

 cycle #    2, energy =   -92.5736650763      |delta E|      =   .1926997E-02
                                              max |delta P|  =   .9858017E-03
                                              diis (error)   =   .0000000E+00

 cycle #    3, energy =   -92.5731638993      |delta E|      =   .5011770E-03
                                              max |delta P|  =   .3096826E-03
                                              diis (error)   =   .1665501E-06

 cycle #    4, energy =   -92.5715431054      |delta E|      =   .1620794E-02
                                              max |delta P|  =   .8092637E-04
                                              diis (error)   =   .2463523E-07

 cycle #    5, energy =   -92.5715431552      |delta E|      =   .4984805E-07
                                              max |delta P|  =   .2701813E-04
                                              diis (error)   =   .1316075E-06

 cycle #    6, energy =   -92.5715431780      |delta E|      =   .2275236E-07
                                              max |delta P|  =   .2531451E-04
                                              diis (error)   =   .7192178E-07

 cycle #    7, energy =   -92.5715431743      |delta E|      =   .3736119E-08
                                              max |delta P|  =   .3150975E-04
                                              diis (error)   =   .3261900E-07

 cycle #    8, energy =   -92.5715431291      |delta E|      =   .4517128E-07
                                              max |delta P|  =   .2882849E-04
                                              diis (error)   =   .6135685E-08

 cycle #    9, energy =   -92.5715431047      |delta E|      =   .2441672E-07
                                              max |delta P|  =   .1301398E-04
                                              diis (error)   =   .5760252E-09

 cycle #   10, energy =   -92.5715431114      |delta E|      =   .6729863E-08
                                              max |delta P|  =   .7590166E-05
                                              diis (error)   =   .2265353E-09

 cycle #   11, energy =   -92.5715431096      |delta E|      =   .1758366E-08
                                              max |delta P|  =   .4748602E-05
                                              diis (error)   =   .6722718E-09

 cycle #   12, energy =   -92.5715431094      |delta E|      =   .2167440E-09
                                              max |delta P|  =   .1191205E-05
                                              diis (error)   =   .5286307E-11

 cycle #   13, energy =   -92.5715431099      |delta E|      =   .4347100E-09
                                              max |delta P|  =   .7381679E-06
                                              diis (error)   =   .4419278E-11

 cycle #   14, energy =   -92.5715431097      |delta E|      =   .1642633E-09
                                              max |delta P|  =   .9086021E-07
                                              diis (error)   =   .4876289E-13

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

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

           gives :         total energy =      -92.5721240653



 dipole moment :                 atomic units               debyes

                      x-axis :     -.468251               -1.190184
                      y-axis :     -.229744                -.583955
                      z-axis :      .000218                 .000555

                      total  :      .521576                1.325723




 geometry number  14 of the vibrational analysis

 atom #   1         .0000000    .0000000    .0000000
 atom #   2        1.2115460   -.0025000    .0000000
 atom #   3         .7857111   1.1200557    .0000000



 cycle #    1, energy =   -92.5627438308      |delta E|      =   .9256274E+02
                                              max |delta P|  =   .0000000E+00
                                              diis (error)   =   .0000000E+00

 cycle #    2, energy =   -92.5672313869      |delta E|      =   .4487556E-02
                                              max |delta P|  =   .1379100E-02
                                              diis (error)   =   .0000000E+00

 cycle #    3, energy =   -92.5681296996      |delta E|      =   .8983128E-03
                                              max |delta P|  =   .5890927E-03
                                              diis (error)   =   .6153650E-06

 cycle #    4, energy =   -92.5714224594      |delta E|      =   .3292760E-02
                                              max |delta P|  =   .1488721E-03
                                              diis (error)   =   .1257891E-06

 cycle #    5, energy =   -92.5714206058      |delta E|      =   .1853561E-05
                                              max |delta P|  =   .2278766E-03
                                              diis (error)   =   .7411769E-06

 cycle #    6, energy =   -92.5714209229      |delta E|      =   .3170706E-06
                                              max |delta P|  =   .3124060E-04
                                              diis (error)   =   .2615737E-05

 cycle #    7, energy =   -92.5714209281      |delta E|      =   .5250698E-08
                                              max |delta P|  =   .5525006E-06
                                              diis (error)   =   .2291325E-05

 cycle #    8, energy =   -92.5714219303      |delta E|      =   .1002162E-05
                                              max |delta P|  =   .9643117E-04
                                              diis (error)   =   .2285874E-05

 cycle #    9, energy =   -92.5714232346      |delta E|      =   .1304305E-05
                                              max |delta P|  =   .2913140E-03
                                              diis (error)   =   .1341443E-05

 cycle #   10, energy =   -92.5714232887      |delta E|      =   .5408079E-07
                                              max |delta P|  =   .1440516E-03
                                              diis (error)   =   .1206440E-06

 cycle #   11, energy =   -92.5714232521      |delta E|      =   .3660455E-07
                                              max |delta P|  =   .6190791E-04
                                              diis (error)   =   .6473964E-07

 cycle #   12, energy =   -92.5714232909      |delta E|      =   .3885509E-07
                                              max |delta P|  =   .1943060E-04
                                              diis (error)   =   .5689636E-08

 cycle #   13, energy =   -92.5714232885      |delta E|      =   .2390607E-08
                                              max |delta P|  =   .7341835E-05
                                              diis (error)   =   .1677649E-09

 cycle #   14, energy =   -92.5714232887      |delta E|      =   .1751204E-09
                                              max |delta P|  =   .6501719E-06
                                              diis (error)   =   .3647525E-11

 cycle #   15, energy =   -92.5714232887      |delta E|      =   .4743583E-10
                                              max |delta P|  =   .1043378E-06
                                              diis (error)   =   .4864859E-13

 cycle #   16, energy =   -92.5714232887      |delta E|      =   .5258016E-11
                                              max |delta P|  =   .3748851E-07
                                              diis (error)   =   .4424817E-14

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

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

           gives :         total energy =      -92.5720114875



 dipole moment :                 atomic units               debyes

                      x-axis :     -.468125               -1.189864
                      y-axis :     -.229037                -.582159
                      z-axis :      .000223                 .000567

                      total  :      .521152                1.324645




 geometry number  15 of the vibrational analysis

 atom #   1         .0000000    .0000000    .0000000
 atom #   2        1.2115460    .0000000   -.0025000
 atom #   3         .7857111   1.1200557    .0000000



 cycle #    1, energy =   -92.5761367464      |delta E|      =   .9257614E+02
                                              max |delta P|  =   .0000000E+00
                                              diis (error)   =   .0000000E+00

 cycle #    2, energy =   -92.5735708881      |delta E|      =   .2565858E-02
                                              max |delta P|  =   .8956637E-03
                                              diis (error)   =   .0000000E+00

 cycle #    3, energy =   -92.5731784822      |delta E|      =   .3924059E-03
                                              max |delta P|  =   .3010459E-03
                                              diis (error)   =   .1955026E-06

 cycle #    4, energy =   -92.5715128726      |delta E|      =   .1665610E-02
                                              max |delta P|  =   .9287915E-04
                                              diis (error)   =   .4749091E-07

 cycle #    5, energy =   -92.5715130089      |delta E|      =   .1362565E-06
                                              max |delta P|  =   .3618990E-04
                                              diis (error)   =   .2951015E-06

 cycle #    6, energy =   -92.5715130864      |delta E|      =   .7748916E-07
                                              max |delta P|  =   .2729709E-04
                                              diis (error)   =   .1737863E-06

 cycle #    7, energy =   -92.5715131393      |delta E|      =   .5289272E-07
                                              max |delta P|  =   .2496248E-04
                                              diis (error)   =   .1031888E-06

 cycle #    8, energy =   -92.5715131949      |delta E|      =   .5563797E-07
                                              max |delta P|  =   .4932325E-04
                                              diis (error)   =   .5434495E-07

 cycle #    9, energy =   -92.5715131535      |delta E|      =   .4143436E-07
                                              max |delta P|  =   .2832673E-04
                                              diis (error)   =   .4807855E-08

 cycle #   10, energy =   -92.5715131544      |delta E|      =   .9457040E-09
                                              max |delta P|  =   .1844149E-04
                                              diis (error)   =   .4053307E-08

 cycle #   11, energy =   -92.5715131460      |delta E|      =   .8375252E-08
                                              max |delta P|  =   .1748653E-04
                                              diis (error)   =   .5417868E-09

 cycle #   12, energy =   -92.5715131466      |delta E|      =   .6042882E-09
                                              max |delta P|  =   .5846753E-06
                                              diis (error)   =   .3343348E-08

 cycle #   13, energy =   -92.5715131567      |delta E|      =   .1004290E-07
                                              max |delta P|  =   .1017118E-04
                                              diis (error)   =   .2998100E-08

 cycle #   14, energy =   -92.5715131559      |delta E|      =   .8220127E-09
                                              max |delta P|  =   .9868413E-06
                                              diis (error)   =   .1577919E-10

 cycle #   15, energy =   -92.5715131562      |delta E|      =   .3455511E-09
                                              max |delta P|  =   .6080580E-06
                                              diis (error)   =   .1558402E-11

 cycle #   16, energy =   -92.5715131557      |delta E|      =   .5363603E-09
                                              max |delta P|  =   .4573958E-06
                                              diis (error)   =   .1849999E-11

 cycle #   17, energy =   -92.5715131558      |delta E|      =   .1036398E-09
                                              max |delta P|  =   .2114531E-06
                                              diis (error)   =   .1214732E-11

 cycle #   18, energy =   -92.5715131557      |delta E|      =   .5468337E-10
                                              max |delta P|  =   .1135773E-07
                                              diis (error)   =   .8432729E-15

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

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

           gives :         total energy =      -92.5720970774



 dipole moment :                 atomic units               debyes

                      x-axis :     -.469159               -1.192491
                      y-axis :     -.229897                -.584344
                      z-axis :      .000856                 .002177

                      total  :      .522459                1.327968




 geometry number  16 of the vibrational analysis

 atom #   1         .0000000    .0000000    .0000000
 atom #   2        1.2115460    .0000000    .0000000
 atom #   3         .7832111   1.1200557    .0000000



 cycle #    1, energy =   -92.5707001979      |delta E|      =   .9257070E+02
                                              max |delta P|  =   .0000000E+00
                                              diis (error)   =   .0000000E+00

 cycle #    2, energy =   -92.5712028880      |delta E|      =   .5026901E-03
                                              max |delta P|  =   .8948252E-03
                                              diis (error)   =   .0000000E+00

 cycle #    3, energy =   -92.5712404368      |delta E|      =   .3754888E-04
                                              max |delta P|  =   .9769175E-04
                                              diis (error)   =   .3690285E-07

 cycle #    4, energy =   -92.5714820305      |delta E|      =   .2415937E-03
                                              max |delta P|  =   .3521891E-04
                                              diis (error)   =   .1038686E-07

 cycle #    5, energy =   -92.5714820575      |delta E|      =   .2698762E-07
                                              max |delta P|  =   .6305038E-05
                                              diis (error)   =   .7627006E-07

 cycle #    6, energy =   -92.5714821271      |delta E|      =   .6961507E-07
                                              max |delta P|  =   .1762436E-04
                                              diis (error)   =   .6376608E-07

 cycle #    7, energy =   -92.5714821719      |delta E|      =   .4482997E-07
                                              max |delta P|  =   .1100519E-04
                                              diis (error)   =   .3526771E-07

 cycle #    8, energy =   -92.5714822591      |delta E|      =   .8713754E-07
                                              max |delta P|  =   .2762658E-04
                                              diis (error)   =   .2257937E-07

 cycle #    9, energy =   -92.5714823996      |delta E|      =   .1405130E-06
                                              max |delta P|  =   .3154632E-04
                                              diis (error)   =   .3878194E-08

 cycle #   10, energy =   -92.5714823978      |delta E|      =   .1816574E-08
                                              max |delta P|  =   .1819027E-04
                                              diis (error)   =   .2220286E-08

 cycle #   11, energy =   -92.5714823880      |delta E|      =   .9788707E-08
                                              max |delta P|  =   .1202766E-04
                                              diis (error)   =   .3676735E-09

 cycle #   12, energy =   -92.5714823888      |delta E|      =   .8677858E-09
                                              max |delta P|  =   .5716961E-05
                                              diis (error)   =   .8228775E-09

 cycle #   13, energy =   -92.5714823911      |delta E|      =   .2242459E-08
                                              max |delta P|  =   .3192651E-05
                                              diis (error)   =   .3022474E-10

 cycle #   14, energy =   -92.5714823896      |delta E|      =   .1495181E-08
                                              max |delta P|  =   .1821761E-05
                                              diis (error)   =   .3461539E-10

 cycle #   15, energy =   -92.5714823887      |delta E|      =   .8864873E-09
                                              max |delta P|  =   .1422135E-05
                                              diis (error)   =   .4919286E-11

 cycle #   16, energy =   -92.5714823894      |delta E|      =   .7185719E-09
                                              max |delta P|  =   .9177955E-06
                                              diis (error)   =   .2480611E-10

 cycle #   17, energy =   -92.5714823893      |delta E|      =   .1148379E-09
                                              max |delta P|  =   .1756706E-06
                                              diis (error)   =   .1467366E-12

 cycle #   18, energy =   -92.5714823894      |delta E|      =   .1093525E-09
                                              max |delta P|  =   .5180119E-07
                                              diis (error)   =   .2097118E-13

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

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

           gives :         total energy =      -92.5720698049



 dipole moment :                 atomic units               debyes

                      x-axis :     -.468336               -1.190399
                      y-axis :     -.229482                -.583288
                      z-axis :      .000224                 .000568

                      total  :      .521536                1.325623




 geometry number  17 of the vibrational analysis

 atom #   1         .0000000    .0000000    .0000000
 atom #   2        1.2115460    .0000000    .0000000
 atom #   3         .7857111   1.1175557    .0000000



 cycle #    1, energy =   -92.5787526898      |delta E|      =   .9257875E+02
                                              max |delta P|  =   .0000000E+00
                                              diis (error)   =   .0000000E+00

 cycle #    2, energy =   -92.5749560209      |delta E|      =   .3796669E-02
                                              max |delta P|  =   .1137311E-02
                                              diis (error)   =   .0000000E+00

 cycle #    3, energy =   -92.5743313049      |delta E|      =   .6247160E-03
                                              max |delta P|  =   .3354854E-03
                                              diis (error)   =   .3814688E-06

 cycle #    4, energy =   -92.5715868186      |delta E|      =   .2744486E-02
                                              max |delta P|  =   .1531098E-03
                                              diis (error)   =   .9183947E-07

 cycle #    5, energy =   -92.5715866832      |delta E|      =   .1354473E-06
                                              max |delta P|  =   .2589857E-04
                                              diis (error)   =   .5232456E-06

 cycle #    6, energy =   -92.5715871951      |delta E|      =   .5119315E-06
                                              max |delta P|  =   .1995915E-03
                                              diis (error)   =   .6558419E-06

 cycle #    7, energy =   -92.5715872461      |delta E|      =   .5100276E-07
                                              max |delta P|  =   .4532827E-04
                                              diis (error)   =   .2328473E-07

 cycle #    8, energy =   -92.5715872549      |delta E|      =   .8828152E-08
                                              max |delta P|  =   .2721673E-04
                                              diis (error)   =   .4521120E-09

 cycle #    9, energy =   -92.5715872575      |delta E|      =   .2580649E-08
                                              max |delta P|  =   .1168923E-04
                                              diis (error)   =   .1516464E-08

 cycle #   10, energy =   -92.5715872561      |delta E|      =   .1454083E-08
                                              max |delta P|  =   .2611870E-05
                                              diis (error)   =   .1569748E-09

 cycle #   11, energy =   -92.5715872563      |delta E|      =   .2667662E-09
                                              max |delta P|  =   .6370862E-06
                                              diis (error)   =   .1972361E-11

 cycle #   12, energy =   -92.5715872563      |delta E|      =   .7672440E-10
                                              max |delta P|  =   .4743556E-07
                                              diis (error)   =   .2357105E-13

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

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

           gives :         total energy =      -92.5721668253



 dipole moment :                 atomic units               debyes

                      x-axis :     -.470316               -1.195432
                      y-axis :     -.229137                -.582413
                      z-axis :      .000221                 .000562

                      total  :      .523164                1.329761




 geometry number  18 of the vibrational analysis

 atom #   1         .0000000    .0000000    .0000000
 atom #   2        1.2115460    .0000000    .0000000
 atom #   3         .7857111   1.1200557   -.0025000



 cycle #    1, energy =   -92.5651834138      |delta E|      =   .9256518E+02
                                              max |delta P|  =   .0000000E+00
                                              diis (error)   =   .0000000E+00

 cycle #    2, energy =   -92.5684556412      |delta E|      =   .3272227E-02
                                              max |delta P|  =   .9563836E-03
                                              diis (error)   =   .0000000E+00

 cycle #    3, energy =   -92.5690355335      |delta E|      =   .5798923E-03
                                              max |delta P|  =   .2675166E-03
                                              diis (error)   =   .2373642E-06

 cycle #    4, energy =   -92.5715116156      |delta E|      =   .2476082E-02
                                              max |delta P|  =   .1162027E-03
                                              diis (error)   =   .5178309E-07

 cycle #    5, energy =   -92.5715117113      |delta E|      =   .9575739E-07
                                              max |delta P|  =   .4140936E-04
                                              diis (error)   =   .3204084E-06

 cycle #    6, energy =   -92.5715117400      |delta E|      =   .2871155E-07
                                              max |delta P|  =   .1591341E-04
                                              diis (error)   =   .1900807E-06

 cycle #    7, energy =   -92.5715117858      |delta E|      =   .4571442E-07
                                              max |delta P|  =   .3469601E-04
                                              diis (error)   =   .1484470E-06

 cycle #    8, energy =   -92.5715118055      |delta E|      =   .1977061E-07
                                              max |delta P|  =   .6135627E-04
                                              diis (error)   =   .7568968E-07

 cycle #    9, energy =   -92.5715118024      |delta E|      =   .3084082E-08
                                              max |delta P|  =   .4474509E-04
                                              diis (error)   =   .8907218E-08

 cycle #   10, energy =   -92.5715118241      |delta E|      =   .2160657E-07
                                              max |delta P|  =   .2144441E-04
                                              diis (error)   =   .6415026E-08

 cycle #   11, energy =   -92.5715118188      |delta E|      =   .5256709E-08
                                              max |delta P|  =   .1960645E-04
                                              diis (error)   =   .2424450E-08

 cycle #   12, energy =   -92.5715118284      |delta E|      =   .9584880E-08
                                              max |delta P|  =   .1396013E-04
                                              diis (error)   =   .3783342E-08

 cycle #   13, energy =   -92.5715118230      |delta E|      =   .5415842E-08
                                              max |delta P|  =   .5218654E-05
                                              diis (error)   =   .9447282E-10

 cycle #   14, energy =   -92.5715118250      |delta E|      =   .2019732E-08
                                              max |delta P|  =   .3888559E-05
                                              diis (error)   =   .3260493E-09

 cycle #   15, energy =   -92.5715118258      |delta E|      =   .8228369E-09
                                              max |delta P|  =   .1073958E-05
                                              diis (error)   =   .1249607E-10

 cycle #   16, energy =   -92.5715118257      |delta E|      =   .1434017E-09
                                              max |delta P|  =   .2411885E-06
                                              diis (error)   =   .4275032E-12

 cycle #   17, energy =   -92.5715118257      |delta E|      =   .4098410E-10
                                              max |delta P|  =   .3500879E-07
                                              diis (error)   =   .8368508E-14

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

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

           gives :         total energy =      -92.5720972945



 dipole moment :                 atomic units               debyes

                      x-axis :     -.469157               -1.192487
                      y-axis :     -.229894                -.584336
                      z-axis :      .000733                 .001863

                      total  :      .522456                1.327960




 normal mode #   7

      imaginary frequency  :       -1059.038 1/cm
      infrared intensity   :          97.678 km/mol

      atom #    x-coordinate    y-coordinate    z-coordinate (bohr * amu**0.5)

         1         -.185389         .903305         .000855
         2          .273522        -.088433         .000458
         3         -.202087        -.161849        -.000653



 normal mode #   8

      real frequency       :        1969.671 1/cm
      infrared intensity   :          12.858 km/mol

      atom #    x-coordinate    y-coordinate    z-coordinate (bohr * amu**0.5)

         1          .081782        -.053727        -.000162
         2          .224832        -.683702        -.000087
         3         -.230333         .647591         .000124



 normal mode #   9

      real frequency       :        2535.396 1/cm
      infrared intensity   :         157.818 km/mol

      atom #    x-coordinate    y-coordinate    z-coordinate (bohr * amu**0.5)

         1         -.943154        -.238335        -.000226
         2          .219652         .011956        -.000122
         3          .049318         .053238         .000174
