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




 hnc                                                                            



 input in cartesian coordinates and angstroms

 starting up an scf calculation 

 starting a geometry optimization 

 using becke exchange/perdew correlation functional 

 using the fine grid 

 using a random grid 

 the maximum number of iterations per geometry is   40

 the maximum number of geometries permitted is   20

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

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

 using an scf mixing parameter of   .350

 maximum stepsize in geometry optimization set at    .100000 bohr 

 the diis scheme has been turned on 

 using the cartesian bfgs method for the geometry optimization 




 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*)            

 n        1.0999997    .0000000    .0000000      a-nitrogen (4,4;4,4)          
                                                 o-nitrogen (7111/411/1*)      

 c        2.1999994    .0000000    .0000000      a-carbon (4,4;4,4)            
                                                 o-carbon (7111/411/1*)        


 distance matrix in angstroms : 

                1 h        2 n        3 c   

     1 h       .000000   1.100000   2.199999
     2 n      1.100000    .000000   1.100000
     3 c      2.199999   1.100000    .000000






 geometry #    1

 cartesian coordinates :

     h         .0000000    .0000000    .0000000
     n        1.0999997    .0000000    .0000000
     c        2.1999994    .0000000    .0000000


 cycle #    1, energy =    25.0156470909      |delta E|      =   .2501565E+02
                                              max |delta P|  =   .0000000E+00
                                              diis (error)   =   .0000000E+00

 cycle #    2, energy =  -110.7633807796      |delta E|      =   .1357790E+03
                                              max |delta P|  =   .2561928E+01
                                              diis (error)   =   .0000000E+00

 cycle #    3, energy =   -97.1901608312      |delta E|      =   .1357322E+02
                                              max |delta P|  =   .3230527E+01
                                              diis (error)   =   .2220229E+01

 cycle #    4, energy =   -92.8959250578      |delta E|      =   .4294236E+01
                                              max |delta P|  =   .6167319E+00
                                              diis (error)   =   .7993284E+00

 cycle #    5, energy =   -92.3785066678      |delta E|      =   .5174184E+00
                                              max |delta P|  =   .3414755E+00
                                              diis (error)   =   .3631238E+00

 cycle #    6, energy =   -92.5226039628      |delta E|      =   .1440973E+00
                                              max |delta P|  =   .2638174E+00
                                              diis (error)   =   .8325027E-01

 cycle #    7, energy =   -92.7685689803      |delta E|      =   .2459650E+00
                                              max |delta P|  =   .9450644E-01
                                              diis (error)   =   .1636371E-01

 cycle #    8, energy =   -92.9608649102      |delta E|      =   .1922959E+00
                                              max |delta P|  =   .9236802E-01
                                              diis (error)   =   .3218961E-02

 cycle #    9, energy =   -93.4086530709      |delta E|      =   .4477882E+00
                                              max |delta P|  =   .2888222E-01
                                              diis (error)   =   .7881766E-03

 cycle #   10, energy =   -93.4248815896      |delta E|      =   .1622852E-01
                                              max |delta P|  =   .1148923E+00
                                              diis (error)   =   .3365332E-02

 cycle #   11, energy =   -93.4113949252      |delta E|      =   .1348666E-01
                                              max |delta P|  =   .2737732E-01
                                              diis (error)   =   .9409894E-04

 cycle #   12, energy =   -93.4114203401      |delta E|      =   .2541492E-04
                                              max |delta P|  =   .3104292E-02
                                              diis (error)   =   .5072422E-04

 cycle #   13, energy =   -93.4114245774      |delta E|      =   .4237260E-05
                                              max |delta P|  =   .1902932E-02
                                              diis (error)   =   .2197658E-04

 cycle #   14, energy =   -93.4114446034      |delta E|      =   .2002599E-04
                                              max |delta P|  =   .1589878E-02
                                              diis (error)   =   .2673006E-04

 cycle #   15, energy =   -93.4114520950      |delta E|      =   .7491644E-05
                                              max |delta P|  =   .5308970E-03
                                              diis (error)   =   .2117631E-06

 cycle #   16, energy =   -93.4114523527      |delta E|      =   .2576609E-06
                                              max |delta P|  =   .2842805E-03
                                              diis (error)   =   .2416522E-06

 cycle #   17, energy =   -93.4114525172      |delta E|      =   .1644679E-06
                                              max |delta P|  =   .1360706E-03
                                              diis (error)   =   .1409518E-06

 cycle #   18, energy =   -93.4114523389      |delta E|      =   .1782488E-06
                                              max |delta P|  =   .3861123E-04
                                              diis (error)   =   .2003469E-07

 cycle #   19, energy =   -93.4114523840      |delta E|      =   .4512013E-07
                                              max |delta P|  =   .5013275E-05
                                              diis (error)   =   .9067018E-10

 cycle #   20, energy =   -93.4114523818      |delta E|      =   .2224255E-08
                                              max |delta P|  =   .1979684E-05
                                              diis (error)   =   .1056486E-10

 cycle #   21, energy =   -93.4114523827      |delta E|      =   .8679990E-09
                                              max |delta P|  =   .3381752E-06
                                              diis (error)   =   .1741611E-12

 cycle #   22, energy =   -93.4114523828      |delta E|      =   .1473097E-09
                                              max |delta P|  =   .5156428E-07
                                              diis (error)   =   .9223439E-15

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

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

           gives :         total energy =      -93.4121103890



 geometry optimization algorithm :  broyden-fletcher-goldfarb-shanno

 gradient :

     h        -.1261671   -.0000042   -.0000664
     n         .5343790   -.0001111   -.0000513
     c        -.4082120    .0001153    .0001177

   | gradient |    =   .3564080E+00 hartree/angstrom/atom
 maximum component =   .5343790E+00 hartree/angstrom

 | displacement |  =   .1763923E-01 angstrom/atom
 maximum component =   .1496413E+00 angstrom





 geometry #    2

 cartesian coordinates :

     h         .0187327    .0000006    .0000099
     n        1.0206577    .0000165    .0000076
     c        2.2606087   -.0000171   -.0000175


 cycle #    1, energy =   -96.4525027527      |delta E|      =   .9645250E+02
                                              max |delta P|  =   .0000000E+00
                                              diis (error)   =   .0000000E+00

 cycle #    2, energy =   -95.3682275383      |delta E|      =   .1084275E+01
                                              max |delta P|  =   .1061374E+00
                                              diis (error)   =   .0000000E+00

 cycle #    3, energy =   -94.7166489924      |delta E|      =   .6515785E+00
                                              max |delta P|  =   .1892782E+00
                                              diis (error)   =   .3032761E-01

 cycle #    4, energy =   -94.2676607576      |delta E|      =   .4489882E+00
                                              max |delta P|  =   .7343856E-01
                                              diis (error)   =   .7255451E-02

 cycle #    5, energy =   -93.9778364100      |delta E|      =   .2898243E+00
                                              max |delta P|  =   .4868377E-01
                                              diis (error)   =   .2447057E-02

 cycle #    6, energy =   -93.4235656264      |delta E|      =   .5542708E+00
                                              max |delta P|  =   .2031851E-01
                                              diis (error)   =   .8795076E-03

 cycle #    7, energy =   -93.4217294223      |delta E|      =   .1836204E-02
                                              max |delta P|  =   .1834260E-01
                                              diis (error)   =   .6232682E-03

 cycle #    8, energy =   -93.3996030353      |delta E|      =   .2212639E-01
                                              max |delta P|  =   .4429012E-01
                                              diis (error)   =   .2787947E-02

 cycle #    9, energy =   -93.4253287762      |delta E|      =   .2572574E-01
                                              max |delta P|  =   .5434832E-01
                                              diis (error)   =   .3860529E-02

 cycle #   10, energy =   -93.4185047237      |delta E|      =   .6824052E-02
                                              max |delta P|  =   .3195496E-01
                                              diis (error)   =   .1342712E-02

 cycle #   11, energy =   -93.4240066389      |delta E|      =   .5501915E-02
                                              max |delta P|  =   .1473096E-01
                                              diis (error)   =   .4982849E-03

 cycle #   12, energy =   -93.4226847360      |delta E|      =   .1321903E-02
                                              max |delta P|  =   .1015713E-01
                                              diis (error)   =   .1800996E-03

 cycle #   13, energy =   -93.4225107484      |delta E|      =   .1739876E-03
                                              max |delta P|  =   .3589337E-01
                                              diis (error)   =   .1626846E-02

 cycle #   14, energy =   -93.4148847141      |delta E|      =   .7626034E-02
                                              max |delta P|  =   .4606137E-01
                                              diis (error)   =   .2798378E-02

 cycle #   15, energy =   -93.4259499586      |delta E|      =   .1106524E-01
                                              max |delta P|  =   .2840779E-01
                                              diis (error)   =   .1050563E-02

 cycle #   16, energy =   -93.4234503577      |delta E|      =   .2499601E-02
                                              max |delta P|  =   .1586890E-01
                                              diis (error)   =   .3803617E-03

 cycle #   17, energy =   -93.4227203037      |delta E|      =   .7300539E-03
                                              max |delta P|  =   .1298023E-01
                                              diis (error)   =   .7837167E-03

 cycle #   18, energy =   -93.4074727616      |delta E|      =   .1524754E-01
                                              max |delta P|  =   .3462684E-01
                                              diis (error)   =   .1637809E-02

 cycle #   19, energy =   -93.4259507591      |delta E|      =   .1847800E-01
                                              max |delta P|  =   .4258593E-01
                                              diis (error)   =   .2366394E-02

 cycle #   20, energy =   -93.4239175101      |delta E|      =   .2033249E-02
                                              max |delta P|  =   .1876373E-01
                                              diis (error)   =   .8385264E-03

 cycle #   21, energy =   -93.4227035528      |delta E|      =   .1213957E-02
                                              max |delta P|  =   .1086096E-01
                                              diis (error)   =   .2701995E-03

 cycle #   22, energy =   -93.4073081911      |delta E|      =   .1539536E-01
                                              max |delta P|  =   .3484731E-01
                                              diis (error)   =   .1656678E-02

 cycle #   23, energy =   -93.4259400330      |delta E|      =   .1863184E-01
                                              max |delta P|  =   .4283274E-01
                                              diis (error)   =   .2393761E-02

 cycle #   24, energy =   -93.4240789484      |delta E|      =   .1861085E-02
                                              max |delta P|  =   .1376325E-01
                                              diis (error)   =   .8477135E-03

 cycle #   25, energy =   -93.4240387685      |delta E|      =   .4017996E-04
                                              max |delta P|  =   .4182285E-02
                                              diis (error)   =   .1034268E-03

 cycle #   26, energy =   -93.4241656610      |delta E|      =   .1268925E-03
                                              max |delta P|  =   .2031913E-02
                                              diis (error)   =   .1383493E-03

 cycle #   27, energy =   -93.4241450581      |delta E|      =   .2060294E-04
                                              max |delta P|  =   .1202837E-02
                                              diis (error)   =   .1267169E-05

 cycle #   28, energy =   -93.4241480912      |delta E|      =   .3033080E-05
                                              max |delta P|  =   .6666538E-04
                                              diis (error)   =   .2689619E-04

 cycle #   29, energy =   -93.4241666247      |delta E|      =   .1853350E-04
                                              max |delta P|  =   .7139295E-03
                                              diis (error)   =   .2337824E-04

 cycle #   30, energy =   -93.4241670184      |delta E|      =   .3937490E-06
                                              max |delta P|  =   .2834542E-03
                                              diis (error)   =   .1178227E-05

 cycle #   31, energy =   -93.4241673243      |delta E|      =   .3059442E-06
                                              max |delta P|  =   .7512999E-04
                                              diis (error)   =   .1652401E-06

 cycle #   32, energy =   -93.4241672852      |delta E|      =   .3910969E-07
                                              max |delta P|  =   .2096259E-04
                                              diis (error)   =   .4724130E-09

 cycle #   33, energy =   -93.4241673163      |delta E|      =   .3106453E-07
                                              max |delta P|  =   .8206091E-05
                                              diis (error)   =   .2784818E-09

 cycle #   34, energy =   -93.4241673120      |delta E|      =   .4287841E-08
                                              max |delta P|  =   .4654490E-06
                                              diis (error)   =   .3205315E-11

 cycle #   35, energy =   -93.4241673119      |delta E|      =   .1352305E-09
                                              max |delta P|  =   .3428432E-07
                                              diis (error)   =   .2267068E-13

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

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

           gives :         total energy =      -93.4283887784


 gradient :

     h         .0110147   -.0000172   -.0001485
     n        -.1923257    .0000343    .0002892
     c         .1813110   -.0000171   -.0001407

   | gradient |    =   .1284328E+00 hartree/angstrom/atom
 maximum component =   .1923257E+00 hartree/angstrom

 | displacement |  =   .4833935E-02 angstrom/atom
 maximum component =   .2169230E-01 angstrom





 geometry #    3

 cartesian coordinates :

     h         .0211601    .0000043    .0000424
     n        1.0399226    .0000136   -.0000491
     c        2.2389164   -.0000179    .0000067


 cycle #    1, energy =   -92.8022200452      |delta E|      =   .9280222E+02
                                              max |delta P|  =   .0000000E+00
                                              diis (error)   =   .0000000E+00

 cycle #    2, energy =   -93.0084469330      |delta E|      =   .2062269E+00
                                              max |delta P|  =   .2511966E-01
                                              diis (error)   =   .0000000E+00

 cycle #    3, energy =   -93.1501955385      |delta E|      =   .1417486E+00
                                              max |delta P|  =   .4604948E-01
                                              diis (error)   =   .2329145E-02

 cycle #    4, energy =   -93.4283515822      |delta E|      =   .2781560E+00
                                              max |delta P|  =   .1716601E-01
                                              diis (error)   =   .6426108E-03

 cycle #    5, energy =   -93.4266101471      |delta E|      =   .1741435E-02
                                              max |delta P|  =   .1662201E-01
                                              diis (error)   =   .3279888E-03

 cycle #    6, energy =   -93.4264164345      |delta E|      =   .1937126E-03
                                              max |delta P|  =   .3974778E-01
                                              diis (error)   =   .2288808E-02

 cycle #    7, energy =   -93.4204821808      |delta E|      =   .5934254E-02
                                              max |delta P|  =   .4981983E-01
                                              diis (error)   =   .3312920E-02

 cycle #    8, energy =   -93.4286509349      |delta E|      =   .8168754E-02
                                              max |delta P|  =   .1905839E-01
                                              diis (error)   =   .8910846E-03

 cycle #    9, energy =   -93.4286146212      |delta E|      =   .3631378E-04
                                              max |delta P|  =   .1568116E-02
                                              diis (error)   =   .3792463E-05

 cycle #   10, energy =   -93.4286024569      |delta E|      =   .1216429E-04
                                              max |delta P|  =   .2035118E-03
                                              diis (error)   =   .4881874E-04

 cycle #   11, energy =   -93.4286214081      |delta E|      =   .1895122E-04
                                              max |delta P|  =   .3114115E-03
                                              diis (error)   =   .6281809E-04

 cycle #   12, energy =   -93.4286207209      |delta E|      =   .6872128E-06
                                              max |delta P|  =   .1905900E-04
                                              diis (error)   =   .4078020E-04

 cycle #   13, energy =   -93.4286432810      |delta E|      =   .2256014E-04
                                              max |delta P|  =   .6759521E-03
                                              diis (error)   =   .4166774E-04

 cycle #   14, energy =   -93.4286282897      |delta E|      =   .1499130E-04
                                              max |delta P|  =   .2231645E-02
                                              diis (error)   =   .2040708E-04

 cycle #   15, energy =   -93.4286463938      |delta E|      =   .1810409E-04
                                              max |delta P|  =   .5202785E-03
                                              diis (error)   =   .3137876E-04

 cycle #   16, energy =   -93.4286424829      |delta E|      =   .3910885E-05
                                              max |delta P|  =   .1720852E-02
                                              diis (error)   =   .1200857E-04

 cycle #   17, energy =   -93.4285973534      |delta E|      =   .4512949E-04
                                              max |delta P|  =   .1029906E-02
                                              diis (error)   =   .1985107E-04

 cycle #   18, energy =   -93.4286182530      |delta E|      =   .2089959E-04
                                              max |delta P|  =   .3599280E-03
                                              diis (error)   =   .6489514E-04

 cycle #   19, energy =   -93.4286184043      |delta E|      =   .1512307E-06
                                              max |delta P|  =   .1538119E-04
                                              diis (error)   =   .4166129E-04

 cycle #   20, energy =   -93.4286478643      |delta E|      =   .2946008E-04
                                              max |delta P|  =   .9041197E-03
                                              diis (error)   =   .4110353E-04

 cycle #   21, energy =   -93.4286540536      |delta E|      =   .6189221E-05
                                              max |delta P|  =   .1128905E-02
                                              diis (error)   =   .1155550E-04

 cycle #   22, energy =   -93.4286362366      |delta E|      =   .1781694E-04
                                              max |delta P|  =   .1593640E-02
                                              diis (error)   =   .4199872E-05

 cycle #   23, energy =   -93.4286247708      |delta E|      =   .1146582E-04
                                              max |delta P|  =   .2478205E-03
                                              diis (error)   =   .2212965E-04

 cycle #   24, energy =   -93.4286245699      |delta E|      =   .2009116E-06
                                              max |delta P|  =   .2211854E-03
                                              diis (error)   =   .3568201E-04

 cycle #   25, energy =   -93.4286216700      |delta E|      =   .2899854E-05
                                              max |delta P|  =   .1844367E-03
                                              diis (error)   =   .3061830E-04

 cycle #   26, energy =   -93.4285992092      |delta E|      =   .2246085E-04
                                              max |delta P|  =   .4545449E-03
                                              diis (error)   =   .3756633E-04

 cycle #   27, energy =   -93.4284224823      |delta E|      =   .1767269E-03
                                              max |delta P|  =   .5074668E-02
                                              diis (error)   =   .6094570E-04

 cycle #   28, energy =   -93.4285938019      |delta E|      =   .1713196E-03
                                              max |delta P|  =   .1528064E-02
                                              diis (error)   =   .2582139E-03

 cycle #   29, energy =   -93.4286554710      |delta E|      =   .6166907E-04
                                              max |delta P|  =   .1368117E-02
                                              diis (error)   =   .6699965E-04

 cycle #   30, energy =   -93.4286070112      |delta E|      =   .4845984E-04
                                              max |delta P|  =   .2496276E-02
                                              diis (error)   =   .3255280E-05

 cycle #   31, energy =   -93.4286340061      |delta E|      =   .2699488E-04
                                              max |delta P|  =   .6105412E-03
                                              diis (error)   =   .5343364E-04

 cycle #   32, energy =   -93.4286079699      |delta E|      =   .2603612E-04
                                              max |delta P|  =   .5937524E-03
                                              diis (error)   =   .2107124E-04

 cycle #   33, energy =   -93.4286488927      |delta E|      =   .4092274E-04
                                              max |delta P|  =   .1160772E-02
                                              diis (error)   =   .5228343E-04

 cycle #   34, energy =   -93.4286561443      |delta E|      =   .7251640E-05
                                              max |delta P|  =   .6867011E-03
                                              diis (error)   =   .1082765E-04

 cycle #   35, energy =   -93.4286565397      |delta E|      =   .3954035E-06
                                              max |delta P|  =   .2156379E-03
                                              diis (error)   =   .7458727E-07

 cycle #   36, energy =   -93.4286565077      |delta E|      =   .3200785E-07
                                              max |delta P|  =   .1836871E-03
                                              diis (error)   =   .6800551E-06

 cycle #   37, energy =   -93.4286563784      |delta E|      =   .1293199E-06
                                              max |delta P|  =   .1507073E-03
                                              diis (error)   =   .1938282E-07

 cycle #   38, energy =   -93.4286564583      |delta E|      =   .7988083E-07
                                              max |delta P|  =   .5278636E-04
                                              diis (error)   =   .1852768E-06

 cycle #   39, energy =   -93.4286565390      |delta E|      =   .8077876E-07
                                              max |delta P|  =   .3513355E-04
                                              diis (error)   =   .4187980E-07

 cycle #   40, energy =   -93.4286563652      |delta E|      =   .1738703E-06
                                              max |delta P|  =   .1862704E-04
                                              diis (error)   =   .9848727E-08

 scf terminated unsuccessfully??? :-( :-( :-( 

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

           gives :         total energy =      -93.4333522459


 gradient :

     h        -.0203026   -.0000055   -.0001167
     n        -.0400861    .0000225    .0002259
     c         .0603887   -.0000169   -.0001092

   | gradient |    =   .4042471E-01 hartree/angstrom/atom
 maximum component =   .6038870E-01 hartree/angstrom

 | displacement |  =   .3248103E-02 angstrom/atom
 maximum component =   .1452711E-01 angstrom





 geometry #    4

 cartesian coordinates :

     h         .0311665    .0000062    .0000867
     n        1.0444433    .0000071   -.0001320
     c        2.2243893   -.0000134    .0000453


 cycle #    1, energy =   -92.6490902279      |delta E|      =   .9264909E+02
                                              max |delta P|  =   .0000000E+00
                                              diis (error)   =   .0000000E+00

 cycle #    2, energy =   -92.9162792520      |delta E|      =   .2671890E+00
                                              max |delta P|  =   .1095949E-01
                                              diis (error)   =   .0000000E+00

 cycle #    3, energy =   -93.0923198657      |delta E|      =   .1760406E+00
                                              max |delta P|  =   .2041902E-01
                                              diis (error)   =   .3628801E-03

 cycle #    4, energy =   -93.4292194761      |delta E|      =   .3368996E+00
                                              max |delta P|  =   .6447996E-02
                                              diis (error)   =   .8890335E-04

 cycle #    5, energy =   -93.4292157816      |delta E|      =   .3694558E-05
                                              max |delta P|  =   .5305099E-02
                                              diis (error)   =   .6591036E-04

 cycle #    6, energy =   -93.4292866933      |delta E|      =   .7091174E-04
                                              max |delta P|  =   .1907474E-02
                                              diis (error)   =   .7723502E-04

 cycle #    7, energy =   -93.4292477579      |delta E|      =   .3893543E-04
                                              max |delta P|  =   .2136216E-02
                                              diis (error)   =   .2252550E-05

 cycle #    8, energy =   -93.4292814106      |delta E|      =   .3365277E-04
                                              max |delta P|  =   .8879355E-03
                                              diis (error)   =   .4392300E-04

 cycle #    9, energy =   -93.4292893744      |delta E|      =   .7963753E-05
                                              max |delta P|  =   .6700037E-03
                                              diis (error)   =   .7474391E-05

 cycle #   10, energy =   -93.4292860542      |delta E|      =   .3320210E-05
                                              max |delta P|  =   .5516650E-03
                                              diis (error)   =   .4295617E-06

 cycle #   11, energy =   -93.4292891763      |delta E|      =   .3122066E-05
                                              max |delta P|  =   .3111711E-03
                                              diis (error)   =   .2847291E-05

 cycle #   12, energy =   -93.4292892404      |delta E|      =   .6416946E-07
                                              max |delta P|  =   .6953695E-04
                                              diis (error)   =   .6959358E-07

 cycle #   13, energy =   -93.4292892547      |delta E|      =   .1430067E-07
                                              max |delta P|  =   .4360588E-05
                                              diis (error)   =   .1288424E-09

 cycle #   14, energy =   -93.4292892477      |delta E|      =   .7039120E-08
                                              max |delta P|  =   .6523466E-06
                                              diis (error)   =   .9282058E-11

 cycle #   15, energy =   -93.4292892478      |delta E|      =   .1207923E-09
                                              max |delta P|  =   .1611895E-06
                                              diis (error)   =   .5449789E-13

 cycle #   16, energy =   -93.4292892478      |delta E|      =   .4885692E-10
                                              max |delta P|  =   .2455011E-07
                                              diis (error)   =   .7007198E-15

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

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

           gives :         total energy =      -93.4339270424


 gradient :

     h        -.0128612    .0000081   -.0000894
     n         .0201463   -.0000079    .0001699
     c        -.0072851   -.0000002   -.0000805

   | gradient |    =   .1354953E-01 hartree/angstrom/atom
 maximum component =   .2014627E-01 hartree/angstrom

 | displacement |  =   .6812656E-03 angstrom/atom
 maximum component =   .3015746E-02 angstrom





 geometry #    5

 cartesian coordinates :

     h         .0341823    .0000042    .0001117
     n        1.0421391    .0000087   -.0001799
     c        2.2236777   -.0000129    .0000682


 cycle #    1, energy =   -93.3141631484      |delta E|      =   .9331416E+02
                                              max |delta P|  =   .0000000E+00
                                              diis (error)   =   .0000000E+00

 cycle #    2, energy =   -93.3533727294      |delta E|      =   .3920958E-01
                                              max |delta P|  =   .2213843E-02
                                              diis (error)   =   .0000000E+00

 cycle #    3, energy =   -93.3804438608      |delta E|      =   .2707113E-01
                                              max |delta P|  =   .2941861E-02
                                              diis (error)   =   .1062147E-04

 cycle #    4, energy =   -93.4292664525      |delta E|      =   .4882259E-01
                                              max |delta P|  =   .1304107E-02
                                              diis (error)   =   .2160106E-05

 cycle #    5, energy =   -93.4292692824      |delta E|      =   .2829826E-05
                                              max |delta P|  =   .6246922E-03
                                              diis (error)   =   .3604954E-05

 cycle #    6, energy =   -93.4292646640      |delta E|      =   .4618373E-05
                                              max |delta P|  =   .6689435E-03
                                              diis (error)   =   .1165195E-05

 cycle #    7, energy =   -93.4292665087      |delta E|      =   .1844678E-05
                                              max |delta P|  =   .1135933E-03
                                              diis (error)   =   .4502766E-05

 cycle #    8, energy =   -93.4292693237      |delta E|      =   .2815063E-05
                                              max |delta P|  =   .4064070E-03
                                              diis (error)   =   .2597644E-05

 cycle #    9, energy =   -93.4292692387      |delta E|      =   .8497261E-07
                                              max |delta P|  =   .1865313E-04
                                              diis (error)   =   .7424660E-09

 cycle #   10, energy =   -93.4292692403      |delta E|      =   .1524953E-08
                                              max |delta P|  =   .8834221E-05
                                              diis (error)   =   .9486820E-09

 cycle #   11, energy =   -93.4292692515      |delta E|      =   .1120996E-07
                                              max |delta P|  =   .1020279E-05
                                              diis (error)   =   .2993391E-10

 cycle #   12, energy =   -93.4292692509      |delta E|      =   .5809824E-09
                                              max |delta P|  =   .3531926E-06
                                              diis (error)   =   .1929810E-12

 cycle #   13, energy =   -93.4292692508      |delta E|      =   .5506706E-10
                                              max |delta P|  =   .5117548E-07
                                              diis (error)   =   .3701131E-14

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

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

           gives :         total energy =      -93.4339750707


 gradient :

     h        -.0038497    .0000069   -.0000907
     n         .0047587   -.0000041    .0001720
     c        -.0009090   -.0000028   -.0000813

   | gradient |    =   .3291732E-02 hartree/angstrom/atom
 maximum component =   .4758702E-02 hartree/angstrom

 | displacement |  =   .3433942E-03 angstrom/atom
 maximum component =   .1474057E-02 angstrom





 geometry #    6

 cartesian coordinates :

     h         .0356563    .0000016    .0001478
     n        1.0413094    .0000100   -.0002485
     c        2.2230333   -.0000117    .0001007


 cycle #    1, energy =   -93.3611419351      |delta E|      =   .9336114E+02
                                              max |delta P|  =   .0000000E+00
                                              diis (error)   =   .0000000E+00

 cycle #    2, energy =   -93.3844052972      |delta E|      =   .2326336E-01
                                              max |delta P|  =   .9578023E-03
                                              diis (error)   =   .0000000E+00

 cycle #    3, energy =   -93.4002161435      |delta E|      =   .1581085E-01
                                              max |delta P|  =   .6883273E-03
                                              diis (error)   =   .7745388E-06

 cycle #    4, energy =   -93.4292520523      |delta E|      =   .2903591E-01
                                              max |delta P|  =   .3204434E-03
                                              diis (error)   =   .1482283E-06

 cycle #    5, energy =   -93.4292521141      |delta E|      =   .6178593E-07
                                              max |delta P|  =   .1710382E-03
                                              diis (error)   =   .1169988E-06

 cycle #    6, energy =   -93.4292519717      |delta E|      =   .1423419E-06
                                              max |delta P|  =   .9164321E-04
                                              diis (error)   =   .2655213E-07

 cycle #    7, energy =   -93.4292520413      |delta E|      =   .6954116E-07
                                              max |delta P|  =   .4252350E-04
                                              diis (error)   =   .3438526E-07

 cycle #    8, energy =   -93.4292519894      |delta E|      =   .5191467E-07
                                              max |delta P|  =   .3451707E-04
                                              diis (error)   =   .2467041E-09

 cycle #    9, energy =   -93.4292519907      |delta E|      =   .1380201E-08
                                              max |delta P|  =   .3668239E-05
                                              diis (error)   =   .1629838E-09

 cycle #   10, energy =   -93.4292519820      |delta E|      =   .8746198E-08
                                              max |delta P|  =   .7823428E-06
                                              diis (error)   =   .9742635E-11

 cycle #   11, energy =   -93.4292519843      |delta E|      =   .2340585E-08
                                              max |delta P|  =   .2097241E-06
                                              diis (error)   =   .1127120E-11

 cycle #   12, energy =   -93.4292519843      |delta E|      =   .6644996E-10
                                              max |delta P|  =   .6202172E-07
                                              diis (error)   =   .3010114E-14

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

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

           gives :         total energy =      -93.4339773299


 gradient :

     h         .0001113    .0000067   -.0000882
     n        -.0000522   -.0000031    .0001667
     c        -.0000591   -.0000035   -.0000785

   | gradient |    =   .1897331E-03 hartree/angstrom/atom
 maximum component =   .1666867E-03 hartree/angstrom

 | displacement |  =   .2085505E-04 angstrom/atom
 maximum component =   .4695359E-04 angstrom





 geometry #    7

 cartesian coordinates :

     h         .0356094   -.0000002    .0001717
     n        1.0413240    .0000109   -.0002936
     c        2.2230657   -.0000107    .0001220


 cycle #    1, energy =   -93.4318693336      |delta E|      =   .9343187E+02
                                              max |delta P|  =   .0000000E+00
                                              diis (error)   =   .0000000E+00

 cycle #    2, energy =   -93.4309753919      |delta E|      =   .8939417E-03
                                              max |delta P|  =   .3817238E-04
                                              diis (error)   =   .0000000E+00

 cycle #    3, energy =   -93.4303737566      |delta E|      =   .6016353E-03
                                              max |delta P|  =   .2702617E-04
                                              diis (error)   =   .4793545E-09

 cycle #    4, energy =   -93.4292537194      |delta E|      =   .1120037E-02
                                              max |delta P|  =   .1309693E-04
                                              diis (error)   =   .7574656E-10

 cycle #    5, energy =   -93.4292537157      |delta E|      =   .3755346E-08
                                              max |delta P|  =   .3768793E-05
                                              diis (error)   =   .5898139E-10

 cycle #    6, energy =   -93.4292536955      |delta E|      =   .2023377E-07
                                              max |delta P|  =   .7536319E-05
                                              diis (error)   =   .1873029E-10

 cycle #    7, energy =   -93.4292537128      |delta E|      =   .1735383E-07
                                              max |delta P|  =   .4979118E-05
                                              diis (error)   =   .5809329E-10

 cycle #    8, energy =   -93.4292537085      |delta E|      =   .4290030E-08
                                              max |delta P|  =   .1691561E-05
                                              diis (error)   =   .7417027E-11

 cycle #    9, energy =   -93.4292537086      |delta E|      =   .9633538E-10
                                              max |delta P|  =   .7741538E-07
                                              diis (error)   =   .1156126E-13

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

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

           gives :         total energy =      -93.4339774121


 gradient :

     h         .0000063    .0000066   -.0000855
     n        -.0000101   -.0000029    .0001617
     c         .0000039   -.0000037   -.0000763

   | gradient |    =   .1189476E-03 hartree/angstrom/atom
 maximum component =   .1617151E-03 hartree/angstrom

 | displacement |  =   .5328401E-04 angstrom/atom
 maximum component =   .1708116E-03 angstrom





 geometry #    8

 cartesian coordinates :

     h         .0355473   -.0000071    .0002620
     n        1.0413438    .0000140   -.0004644
     c        2.2231079   -.0000069    .0002025


 cycle #    1, energy =   -93.4327333357      |delta E|      =   .9343273E+02
                                              max |delta P|  =   .0000000E+00
                                              diis (error)   =   .0000000E+00

 cycle #    2, energy =   -93.4315462082      |delta E|      =   .1187128E-02
                                              max |delta P|  =   .1448701E-03
                                              diis (error)   =   .0000000E+00

 cycle #    3, energy =   -93.4307468202      |delta E|      =   .7993880E-03
                                              max |delta P|  =   .1024520E-03
                                              diis (error)   =   .6007646E-08

 cycle #    4, energy =   -93.4292595781      |delta E|      =   .1487242E-02
                                              max |delta P|  =   .3788602E-04
                                              diis (error)   =   .7717592E-09

 cycle #    5, energy =   -93.4292595585      |delta E|      =   .1963056E-07
                                              max |delta P|  =   .1075107E-04
                                              diis (error)   =   .8240071E-09

 cycle #    6, energy =   -93.4292595357      |delta E|      =   .2276548E-07
                                              max |delta P|  =   .4608152E-05
                                              diis (error)   =   .2102394E-09

 cycle #    7, energy =   -93.4292595350      |delta E|      =   .7432561E-09
                                              max |delta P|  =   .3977548E-05
                                              diis (error)   =   .3305181E-10

 cycle #    8, energy =   -93.4292595304      |delta E|      =   .4518881E-08
                                              max |delta P|  =   .1128753E-05
                                              diis (error)   =   .1457958E-09

 cycle #    9, energy =   -93.4292595282      |delta E|      =   .2243382E-08
                                              max |delta P|  =   .1279105E-05
                                              diis (error)   =   .3732690E-10

 cycle #   10, energy =   -93.4292595283      |delta E|      =   .6917844E-10
                                              max |delta P|  =   .3391423E-06
                                              diis (error)   =   .1608870E-12

 cycle #   11, energy =   -93.4292595283      |delta E|      =   .4064304E-11
                                              max |delta P|  =   .6918235E-07
                                              diis (error)   =   .1678393E-13

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

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

           gives :         total energy =      -93.4339774656


 gradient :

     h        -.0001339    .0000064   -.0000751
     n         .0000508   -.0000021    .0001429
     c         .0000831   -.0000043   -.0000678

   | gradient |    =   .1887640E-03 hartree/angstrom/atom
 maximum component =   .1428650E-03 hartree/angstrom

 | displacement |  =   .1085866E-03 angstrom/atom
 maximum component =   .4147013E-03 angstrom





 geometry #    9

 cartesian coordinates :

     h         .0354905   -.0000242    .0004810
     n        1.0413622    .0000213   -.0008791
     c        2.2231464    .0000029    .0003981


 cycle #    1, energy =   -93.4325358596      |delta E|      =   .9343254E+02
                                              max |delta P|  =   .0000000E+00
                                              diis (error)   =   .0000000E+00

 cycle #    2, energy =   -93.4314217062      |delta E|      =   .1114153E-02
                                              max |delta P|  =   .3518364E-03
                                              diis (error)   =   .0000000E+00

 cycle #    3, energy =   -93.4306701389      |delta E|      =   .7515673E-03
                                              max |delta P|  =   .2487657E-03
                                              diis (error)   =   .3484618E-07

 cycle #    4, energy =   -93.4292731426      |delta E|      =   .1396996E-02
                                              max |delta P|  =   .7586948E-04
                                              diis (error)   =   .4347088E-08

 cycle #    5, energy =   -93.4292730968      |delta E|      =   .4577700E-07
                                              max |delta P|  =   .3159963E-04
                                              diis (error)   =   .7477199E-08

 cycle #    6, energy =   -93.4292730209      |delta E|      =   .7588086E-07
                                              max |delta P|  =   .1765961E-04
                                              diis (error)   =   .1950879E-08

 cycle #    7, energy =   -93.4292730072      |delta E|      =   .1373206E-07
                                              max |delta P|  =   .2472200E-04
                                              diis (error)   =   .3218931E-09

 cycle #    8, energy =   -93.4292730084      |delta E|      =   .1184191E-08
                                              max |delta P|  =   .7670075E-05
                                              diis (error)   =   .1004902E-08

 cycle #    9, energy =   -93.4292730199      |delta E|      =   .1156560E-07
                                              max |delta P|  =   .6073360E-05
                                              diis (error)   =   .6400742E-10

 cycle #   10, energy =   -93.4292730180      |delta E|      =   .1884317E-08
                                              max |delta P|  =   .7632606E-06
                                              diis (error)   =   .1467401E-10

 cycle #   11, energy =   -93.4292730180      |delta E|      =   .6721734E-10
                                              max |delta P|  =   .2149042E-07
                                              diis (error)   =   .7663429E-15

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

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

           gives :         total energy =      -93.4339773896


 gradient :

     h        -.0002638    .0000013   -.0000522
     n         .0001080   -.0000024    .0000968
     c         .0001557    .0000011   -.0000446

   | gradient |    =   .2419993E-03 hartree/angstrom/atom
 maximum component =   .2637565E-03 hartree/angstrom

 | displacement |  =   .1295476E-03 angstrom/atom
 maximum component =   .5559189E-03 angstrom





 geometry #   10

 cartesian coordinates :

     h         .0354963   -.0000454    .0007754
     n        1.0413608    .0000317   -.0014351
     c        2.2231419    .0000137    .0006596


 cycle #    1, energy =   -93.4291446985      |delta E|      =   .9342914E+02
                                              max |delta P|  =   .0000000E+00
                                              diis (error)   =   .0000000E+00

 cycle #    2, energy =   -93.4291965909      |delta E|      =   .5189248E-04
                                              max |delta P|  =   .4716977E-03
                                              diis (error)   =   .0000000E+00

 cycle #    3, energy =   -93.4292285187      |delta E|      =   .3192775E-04
                                              max |delta P|  =   .3332408E-03
                                              diis (error)   =   .6232582E-07

 cycle #    4, energy =   -93.4292905908      |delta E|      =   .6207212E-04
                                              max |delta P|  =   .1512749E-03
                                              diis (error)   =   .7733213E-08

 cycle #    5, energy =   -93.4292905282      |delta E|      =   .6258328E-07
                                              max |delta P|  =   .2248667E-04
                                              diis (error)   =   .3488172E-08

 cycle #    6, energy =   -93.4292904840      |delta E|      =   .4424449E-07
                                              max |delta P|  =   .1279572E-04
                                              diis (error)   =   .5590455E-09

 cycle #    7, energy =   -93.4292904882      |delta E|      =   .4210150E-08
                                              max |delta P|  =   .3848180E-05
                                              diis (error)   =   .2589615E-10

 cycle #    8, energy =   -93.4292904812      |delta E|      =   .7013071E-08
                                              max |delta P|  =   .3062172E-05
                                              diis (error)   =   .1816745E-09

 cycle #    9, energy =   -93.4292904818      |delta E|      =   .5776712E-09
                                              max |delta P|  =   .1360138E-06
                                              diis (error)   =   .5058043E-12

 cycle #   10, energy =   -93.4292904817      |delta E|      =   .3910827E-10
                                              max |delta P|  =   .2199681E-07
                                              diis (error)   =   .2720705E-14

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

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

           gives :         total energy =      -93.4339771102


 gradient :

     h        -.0002547    .0000004   -.0000190
     n         .0001063   -.0000008    .0000354
     c         .0001484    .0000004   -.0000164

   | gradient |    =   .1939505E-03 hartree/angstrom/atom
 maximum component =   .2547322E-03 hartree/angstrom

 | displacement |  =   .9164488E-04 angstrom/atom
 maximum component =   .3347114E-03 angstrom





 geometry #   11

 cartesian coordinates :

     h         .0355613   -.0000580    .0009527
     n        1.0413407    .0000380   -.0017698
     c        2.2230970    .0000201    .0008171


 cycle #    1, energy =   -93.4258263412      |delta E|      =   .9342583E+02
                                              max |delta P|  =   .0000000E+00
                                              diis (error)   =   .0000000E+00

 cycle #    2, energy =   -93.4270146838      |delta E|      =   .1188343E-02
                                              max |delta P|  =   .2842716E-03
                                              diis (error)   =   .0000000E+00

 cycle #    3, energy =   -93.4278131928      |delta E|      =   .7985090E-03
                                              max |delta P|  =   .2006875E-03
                                              diis (error)   =   .2270391E-07

 cycle #    4, energy =   -93.4293006739      |delta E|      =   .1487481E-02
                                              max |delta P|  =   .5724550E-04
                                              diis (error)   =   .2841658E-08

 cycle #    5, energy =   -93.4293006608      |delta E|      =   .1308668E-07
                                              max |delta P|  =   .1076361E-04
                                              diis (error)   =   .5660926E-08

 cycle #    6, energy =   -93.4293006405      |delta E|      =   .2031204E-07
                                              max |delta P|  =   .1460405E-04
                                              diis (error)   =   .3684011E-08

 cycle #    7, energy =   -93.4293005843      |delta E|      =   .5619526E-07
                                              max |delta P|  =   .3568840E-04
                                              diis (error)   =   .1679439E-08

 cycle #    8, energy =   -93.4293005764      |delta E|      =   .7876153E-08
                                              max |delta P|  =   .1048035E-04
                                              diis (error)   =   .2944209E-09

 cycle #    9, energy =   -93.4293005805      |delta E|      =   .4073058E-08
                                              max |delta P|  =   .1849571E-05
                                              diis (error)   =   .9696878E-11

 cycle #   10, energy =   -93.4293005794      |delta E|      =   .1127432E-08
                                              max |delta P|  =   .7273515E-06
                                              diis (error)   =   .5566087E-12

 cycle #   11, energy =   -93.4293005800      |delta E|      =   .6493792E-09
                                              max |delta P|  =   .3318880E-06
                                              diis (error)   =   .2543802E-11

 cycle #   12, energy =   -93.4293005799      |delta E|      =   .8556356E-10
                                              max |delta P|  =   .5603126E-07
                                              diis (error)   =   .4889394E-14

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

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

           gives :         total energy =      -93.4339768138


 gradient :

     h        -.0001121    .0000000    .0000007
     n         .0000476    .0000000   -.0000012
     c         .0000645    .0000000    .0000005

   | gradient |    =   .7557205E-04 hartree/angstrom/atom
 maximum component =   .1121093E-03 hartree/angstrom

 | displacement |  =   .1481084E-04 angstrom/atom
 maximum component =   .4222963E-04 angstrom





 geometry #   12

 cartesian coordinates :

     h         .0356036   -.0000589    .0009652
     n        1.0413274    .0000384   -.0017933
     c        2.2230681    .0000205    .0008282


 cycle #    1, energy =   -93.4269818323      |delta E|      =   .9342698E+02
                                              max |delta P|  =   .0000000E+00
                                              diis (error)   =   .0000000E+00

 cycle #    2, energy =   -93.4277744487      |delta E|      =   .7926164E-03
                                              max |delta P|  =   .2653107E-04
                                              diis (error)   =   .0000000E+00

 cycle #    3, energy =   -93.4283079602      |delta E|      =   .5335115E-03
                                              max |delta P|  =   .1422737E-04
                                              diis (error)   =   .1656793E-09

 cycle #    4, energy =   -93.4293010504      |delta E|      =   .9930902E-03
                                              max |delta P|  =   .6986608E-05
                                              diis (error)   =   .3244136E-10

 cycle #    5, energy =   -93.4293010485      |delta E|      =   .1907352E-08
                                              max |delta P|  =   .3215743E-05
                                              diis (error)   =   .3094481E-10

 cycle #    6, energy =   -93.4293010604      |delta E|      =   .1195224E-07
                                              max |delta P|  =   .1308464E-04
                                              diis (error)   =   .9098890E-11

 cycle #    7, energy =   -93.4293010526      |delta E|      =   .7777402E-08
                                              max |delta P|  =   .6196967E-05
                                              diis (error)   =   .2320176E-09

 cycle #    8, energy =   -93.4293010485      |delta E|      =   .4101736E-08
                                              max |delta P|  =   .2865345E-05
                                              diis (error)   =   .2270321E-10

 cycle #    9, energy =   -93.4293010487      |delta E|      =   .2164029E-09
                                              max |delta P|  =   .4000557E-06
                                              diis (error)   =   .2408441E-12

 cycle #   10, energy =   -93.4293010486      |delta E|      =   .1019771E-09
                                              max |delta P|  =   .1295511E-06
                                              diis (error)   =   .4115252E-13

 cycle #   11, energy =   -93.4293010486      |delta E|      =   .8765255E-10
                                              max |delta P|  =   .7899213E-07
                                              diis (error)   =   .6801488E-13

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

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

           gives :         total energy =      -93.4339767205


 gradient :

     h        -.0000177    .0000000    .0000019
     n         .0000080    .0000001   -.0000035
     c         .0000097    .0000000    .0000016

   | gradient |    =   .1418056E-04 hartree/angstrom/atom
 maximum component =   .1766058E-04 hartree/angstrom

 | displacement |  =   .7720724E-05 angstrom/atom
 maximum component =   .2613493E-04 angstrom


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

 distance matrix in angstroms : 

                1 h        2 n        3 c   

     1 h       .000000   1.005717   2.187452
     2 n      1.005717    .000000   1.181741
     3 c      2.187452   1.181741    .000000


 number of points used to fit esp =   1428

 the esp fitted charge on atom #   1 =   .27283
 the esp fitted charge on atom #   2 =   .01359
 the esp fitted charge on atom #   3 =  -.28642


 dipole moment from point charges =    2.9437 debyes


 kohn-sham orbitals : 

 spin alpha orbital #    1,  eigenvalue =   -382.34079 eV,  occupancy = 1.0000
 spin alpha orbital #    2,  eigenvalue =   -271.04342 eV,  occupancy = 1.0000
 spin alpha orbital #    3,  eigenvalue =    -23.79157 eV,  occupancy = 1.0000
 spin alpha orbital #    4,  eigenvalue =    -16.79039 eV,  occupancy = 1.0000
 spin alpha orbital #    5,  eigenvalue =     -9.40956 eV,  occupancy = 1.0000
 spin alpha orbital #    6,  eigenvalue =     -9.40859 eV,  occupancy = 1.0000
 spin alpha orbital #    7,  eigenvalue =     -7.63964 eV,  occupancy = 1.0000
 spin alpha orbital #    8,  eigenvalue =      -.95947 eV,  occupancy =  .0000
 spin alpha orbital #    9,  eigenvalue =      -.95779 eV,  occupancy =  .0000
 spin alpha orbital #   10,  eigenvalue =      1.05134 eV,  occupancy =  .0000
 spin alpha orbital #   11,  eigenvalue =      4.27464 eV,  occupancy =  .0000
 spin alpha orbital #   12,  eigenvalue =      5.02640 eV,  occupancy =  .0000

 spin beta orbital #     1,  eigenvalue =   -382.34079 eV,  occupancy = 1.0000
 spin beta orbital #     2,  eigenvalue =   -271.04342 eV,  occupancy = 1.0000
 spin beta orbital #     3,  eigenvalue =    -23.79157 eV,  occupancy = 1.0000
 spin beta orbital #     4,  eigenvalue =    -16.79039 eV,  occupancy = 1.0000
 spin beta orbital #     5,  eigenvalue =     -9.40956 eV,  occupancy = 1.0000
 spin beta orbital #     6,  eigenvalue =     -9.40859 eV,  occupancy = 1.0000
 spin beta orbital #     7,  eigenvalue =     -7.63964 eV,  occupancy = 1.0000
 spin beta orbital #     8,  eigenvalue =      -.95947 eV,  occupancy =  .0000
 spin beta orbital #     9,  eigenvalue =      -.95779 eV,  occupancy =  .0000
 spin beta orbital #    10,  eigenvalue =      1.05134 eV,  occupancy =  .0000
 spin beta orbital #    11,  eigenvalue =      4.27464 eV,  occupancy =  .0000
 spin beta orbital #    12,  eigenvalue =      5.02640 eV,  occupancy =  .0000




 dipole moment :                 atomic units               debyes

                      x-axis :    -1.206086               -3.065588
                      y-axis :     -.000783                -.001990
                      z-axis :      .001109                 .002818

                      total  :     1.206087                3.065590

