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

              Alain St-Amant
              Department of Chemistry
              University of Ottawa
              10 Marie Curie
              Ottawa, Ontario
              K1N 6N5
 
              (613) 564-2234
 
              st-amant@theory.chem.uottawa.ca
 
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 hcn                                                                            



 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*)            

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

 n        2.1999994    .0000000    .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   1.100000   2.199999
     2 c      1.100000    .000000   1.100000
     3 n      2.199999   1.100000    .000000






 geometry #    1

 cartesian coordinates :

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


 cycle #    1, energy =    24.7751120227      |delta E|      =   .2477511E+02
                                              max |delta P|  =   .0000000E+00
                                              diis (error)   =   .0000000E+00

 cycle #    2, energy =  -109.5192957964      |delta E|      =   .1342944E+03
                                              max |delta P|  =   .2807207E+01
                                              diis (error)   =   .0000000E+00

 cycle #    3, energy =   -95.5167311513      |delta E|      =   .1400256E+02
                                              max |delta P|  =   .3464566E+01
                                              diis (error)   =   .2300033E+01

 cycle #    4, energy =   -92.5092518315      |delta E|      =   .3007479E+01
                                              max |delta P|  =   .9991309E+00
                                              diis (error)   =   .1084157E+01

 cycle #    5, energy =   -92.2994739946      |delta E|      =   .2097778E+00
                                              max |delta P|  =   .3786802E+00
                                              diis (error)   =   .5153965E+00

 cycle #    6, energy =   -92.4903177845      |delta E|      =   .1908438E+00
                                              max |delta P|  =   .2658574E+00
                                              diis (error)   =   .1229684E+00

 cycle #    7, energy =   -92.7767260321      |delta E|      =   .2864082E+00
                                              max |delta P|  =   .1055908E+00
                                              diis (error)   =   .2864230E-01

 cycle #    8, energy =   -92.9714482347      |delta E|      =   .1947222E+00
                                              max |delta P|  =   .5117929E-01
                                              diis (error)   =   .6022792E-02

 cycle #    9, energy =   -93.1277224673      |delta E|      =   .1562742E+00
                                              max |delta P|  =   .2377719E-01
                                              diis (error)   =   .1387906E-02

 cycle #   10, energy =   -93.4360622609      |delta E|      =   .3083398E+00
                                              max |delta P|  =   .8614203E-02
                                              diis (error)   =   .4103150E-03

 cycle #   11, energy =   -93.4463517674      |delta E|      =   .1028951E-01
                                              max |delta P|  =   .2405012E-01
                                              diis (error)   =   .1207763E-02

 cycle #   12, energy =   -93.4369121164      |delta E|      =   .9439651E-02
                                              max |delta P|  =   .9606388E-02
                                              diis (error)   =   .8910259E-04

 cycle #   13, energy =   -93.4370684999      |delta E|      =   .1563835E-03
                                              max |delta P|  =   .2882980E-02
                                              diis (error)   =   .2275110E-03

 cycle #   14, energy =   -93.4370523585      |delta E|      =   .1614143E-04
                                              max |delta P|  =   .2354197E-02
                                              diis (error)   =   .3018782E-04

 cycle #   15, energy =   -93.4370983545      |delta E|      =   .4599606E-04
                                              max |delta P|  =   .1140459E-02
                                              diis (error)   =   .2896253E-04

 cycle #   16, energy =   -93.4370974721      |delta E|      =   .8824540E-06
                                              max |delta P|  =   .4177351E-03
                                              diis (error)   =   .4277825E-06

 cycle #   17, energy =   -93.4371022556      |delta E|      =   .4783496E-05
                                              max |delta P|  =   .2765072E-03
                                              diis (error)   =   .3627079E-05

 cycle #   18, energy =   -93.4371029014      |delta E|      =   .6458167E-06
                                              max |delta P|  =   .1342676E-03
                                              diis (error)   =   .1501976E-06

 cycle #   19, energy =   -93.4371027048      |delta E|      =   .1966180E-06
                                              max |delta P|  =   .5118798E-04
                                              diis (error)   =   .1258390E-06

 cycle #   20, energy =   -93.4371026287      |delta E|      =   .7610855E-07
                                              max |delta P|  =   .1658453E-04
                                              diis (error)   =   .6305527E-08

 cycle #   21, energy =   -93.4371026288      |delta E|      =   .1335820E-09
                                              max |delta P|  =   .3288906E-05
                                              diis (error)   =   .1207685E-09

 cycle #   22, energy =   -93.4371026309      |delta E|      =   .2131671E-08
                                              max |delta P|  =   .7973539E-06
                                              diis (error)   =   .8406787E-11

 cycle #   23, energy =   -93.4371026310      |delta E|      =   .9073631E-10
                                              max |delta P|  =   .9317434E-08
                                              diis (error)   =   .1928859E-14

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

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

           gives :         total energy =      -93.4481015079



 geometry optimization algorithm :  broyden-fletcher-goldfarb-shanno

 gradient :

     h        -.0346081    .0000016    .0000927
     c         .3662073    .0000783    .0002537
     n        -.3315992   -.0000798   -.0003464

   | gradient |    =   .2444223E+00 hartree/angstrom/atom
 maximum component =   .3662073E+00 hartree/angstrom

 | displacement |  =   .1763923E-01 angstrom/atom
 maximum component =   .1025484E+00 angstrom





 geometry #    2

 cartesian coordinates :

     h         .0074927   -.0000003   -.0000201
     c        1.0207154   -.0000169   -.0000549
     n        2.2717910    .0000173    .0000750


 cycle #    1, energy =   -95.7403187399      |delta E|      =   .9574032E+02
                                              max |delta P|  =   .0000000E+00
                                              diis (error)   =   .0000000E+00

 cycle #    2, energy =   -95.4499065880      |delta E|      =   .2904122E+00
                                              max |delta P|  =   .2300396E+00
                                              diis (error)   =   .0000000E+00

 cycle #    3, energy =   -94.0458894167      |delta E|      =   .1404017E+01
                                              max |delta P|  =   .3198329E+00
                                              diis (error)   =   .1241790E+00

 cycle #    4, energy =   -94.1705608114      |delta E|      =   .1246714E+00
                                              max |delta P|  =   .1807281E+00
                                              diis (error)   =   .3961003E-01

 cycle #    5, energy =   -93.7452671742      |delta E|      =   .4252936E+00
                                              max |delta P|  =   .1483340E+00
                                              diis (error)   =   .2204286E-01

 cycle #    6, energy =   -93.7133561318      |delta E|      =   .3191104E-01
                                              max |delta P|  =   .1204235E+00
                                              diis (error)   =   .1630142E-01

 cycle #    7, energy =   -93.5779380458      |delta E|      =   .1354181E+00
                                              max |delta P|  =   .1054290E+00
                                              diis (error)   =   .1122815E-01

 cycle #    8, energy =   -93.5405541012      |delta E|      =   .3738394E-01
                                              max |delta P|  =   .9043657E-01
                                              diis (error)   =   .8802327E-02

 cycle #    9, energy =   -93.5022898667      |delta E|      =   .3826423E-01
                                              max |delta P|  =   .8072463E-01
                                              diis (error)   =   .6645966E-02

 cycle #   10, energy =   -93.4746876945      |delta E|      =   .2760217E-01
                                              max |delta P|  =   .7102182E-01
                                              diis (error)   =   .5306556E-02

 cycle #   11, energy =   -93.4698706495      |delta E|      =   .4817045E-02
                                              max |delta P|  =   .6391554E-01
                                              diis (error)   =   .4183936E-02

 cycle #   12, energy =   -93.4504113657      |delta E|      =   .1945928E-01
                                              max |delta P|  =   .5696774E-01
                                              diis (error)   =   .3375080E-02

 cycle #   13, energy =   -93.4564428588      |delta E|      =   .6031493E-02
                                              max |delta P|  =   .5149002E-01
                                              diis (error)   =   .2718772E-02

 cycle #   14, energy =   -93.4423072252      |delta E|      =   .1413563E-01
                                              max |delta P|  =   .4622314E-01
                                              diis (error)   =   .2208702E-02

 cycle #   15, energy =   -93.4510512460      |delta E|      =   .8744021E-02
                                              max |delta P|  =   .4188550E-01
                                              diis (error)   =   .1799282E-02

 cycle #   16, energy =   -93.4403251737      |delta E|      =   .1072607E-01
                                              max |delta P|  =   .3776083E-01
                                              diis (error)   =   .1469162E-02

 cycle #   17, energy =   -93.4489455456      |delta E|      =   .8620372E-02
                                              max |delta P|  =   .3427136E-01
                                              diis (error)   =   .1204266E-02

 cycle #   18, energy =   -93.4457316225      |delta E|      =   .3213923E-02
                                              max |delta P|  =   .2011544E-01
                                              diis (error)   =   .9869131E-03

 cycle #   19, energy =   -93.4461597397      |delta E|      =   .4281172E-03
                                              max |delta P|  =   .4610678E-02
                                              diis (error)   =   .4922578E-03

 cycle #   20, energy =   -93.4461117774      |delta E|      =   .4796237E-04
                                              max |delta P|  =   .2057454E-02
                                              diis (error)   =   .1054639E-04

 cycle #   21, energy =   -93.4461488354      |delta E|      =   .3705802E-04
                                              max |delta P|  =   .2286353E-02
                                              diis (error)   =   .6619592E-04

 cycle #   22, energy =   -93.4461623964      |delta E|      =   .1356106E-04
                                              max |delta P|  =   .1284586E-02
                                              diis (error)   =   .2009750E-04

 cycle #   23, energy =   -93.4461679103      |delta E|      =   .5513810E-05
                                              max |delta P|  =   .4361579E-03
                                              diis (error)   =   .6949619E-05

 cycle #   24, energy =   -93.4461679948      |delta E|      =   .8455862E-07
                                              max |delta P|  =   .5948068E-04
                                              diis (error)   =   .5456674E-07

 cycle #   25, energy =   -93.4461679191      |delta E|      =   .7572035E-07
                                              max |delta P|  =   .2168665E-04
                                              diis (error)   =   .3349754E-08

 cycle #   26, energy =   -93.4461679564      |delta E|      =   .3730403E-07
                                              max |delta P|  =   .7108736E-05
                                              diis (error)   =   .9634609E-09

 cycle #   27, energy =   -93.4461679544      |delta E|      =   .2031925E-08
                                              max |delta P|  =   .8200300E-06
                                              diis (error)   =   .7244246E-11

 cycle #   28, energy =   -93.4461679544      |delta E|      =   .3808509E-11
                                              max |delta P|  =   .1423311E-07
                                              diis (error)   =   .3407330E-14

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

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

           gives :         total energy =      -93.4415739703


 gradient :

     h         .1076651   -.0000095    .0001575
     c        -.3924281    .0001645    .0001287
     n         .2847629   -.0001550   -.0002862

   | gradient |    =   .2619191E+00 hartree/angstrom/atom
 maximum component =   .3924281E+00 hartree/angstrom

 | displacement |  =   .9553322E-02 angstrom/atom
 maximum component =   .4291201E-01 angstrom





 geometry #    3

 cartesian coordinates :

     h        -.0065137    .0000009   -.0000454
     c        1.0636274   -.0000428   -.0000817
     n        2.2428854    .0000418    .0001271


 cycle #    1, energy =   -92.6772549549      |delta E|      =   .9267725E+02
                                              max |delta P|  =   .0000000E+00
                                              diis (error)   =   .0000000E+00

 cycle #    2, energy =   -93.0772633650      |delta E|      =   .4000084E+00
                                              max |delta P|  =   .1486779E+00
                                              diis (error)   =   .0000000E+00

 cycle #    3, energy =   -92.8942972726      |delta E|      =   .1829661E+00
                                              max |delta P|  =   .2105632E+00
                                              diis (error)   =   .5508328E-01

 cycle #    4, energy =   -93.2698849652      |delta E|      =   .3755877E+00
                                              max |delta P|  =   .1265270E+00
                                              diis (error)   =   .2347868E-01

 cycle #    5, energy =   -93.2653369737      |delta E|      =   .4547991E-02
                                              max |delta P|  =   .8015273E-01
                                              diis (error)   =   .8451933E-02

 cycle #    6, energy =   -93.3703640323      |delta E|      =   .1050271E+00
                                              max |delta P|  =   .5337403E-01
                                              diis (error)   =   .4011456E-02

 cycle #    7, energy =   -93.3818496407      |delta E|      =   .1148561E-01
                                              max |delta P|  =   .3574041E-01
                                              diis (error)   =   .1661224E-02

 cycle #    8, energy =   -93.4542042146      |delta E|      =   .7235457E-01
                                              max |delta P|  =   .1724164E-01
                                              diis (error)   =   .7885049E-03

 cycle #    9, energy =   -93.4540187870      |delta E|      =   .1854276E-03
                                              max |delta P|  =   .7098329E-02
                                              diis (error)   =   .2297488E-03

 cycle #   10, energy =   -93.4544290830      |delta E|      =   .4102960E-03
                                              max |delta P|  =   .3437750E-02
                                              diis (error)   =   .4897480E-03

 cycle #   11, energy =   -93.4542819317      |delta E|      =   .1471512E-03
                                              max |delta P|  =   .2811007E-02
                                              diis (error)   =   .7986374E-05

 cycle #   12, energy =   -93.4544284739      |delta E|      =   .1465422E-03
                                              max |delta P|  =   .1884746E-02
                                              diis (error)   =   .1736814E-03

 cycle #   13, energy =   -93.4544244681      |delta E|      =   .4005826E-05
                                              max |delta P|  =   .1130411E-02
                                              diis (error)   =   .7292426E-05

 cycle #   14, energy =   -93.4544278127      |delta E|      =   .3344682E-05
                                              max |delta P|  =   .1156488E-02
                                              diis (error)   =   .1300352E-04

 cycle #   15, energy =   -93.4544350434      |delta E|      =   .7230696E-05
                                              max |delta P|  =   .5249555E-03
                                              diis (error)   =   .7657564E-05

 cycle #   16, energy =   -93.4544350445      |delta E|      =   .1064848E-08
                                              max |delta P|  =   .2481478E-04
                                              diis (error)   =   .2180935E-07

 cycle #   17, energy =   -93.4544350396      |delta E|      =   .4876455E-08
                                              max |delta P|  =   .2281418E-05
                                              diis (error)   =   .4657980E-10

 cycle #   18, energy =   -93.4544350408      |delta E|      =   .1133657E-08
                                              max |delta P|  =   .9194520E-06
                                              diis (error)   =   .1467989E-10

 cycle #   19, energy =   -93.4544350410      |delta E|      =   .2213909E-09
                                              max |delta P|  =   .7228906E-07
                                              diis (error)   =   .7886112E-13

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

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

           gives :         total energy =      -93.4578416952


 gradient :

     h         .0087613    .0000008    .0001474
     c        -.0732612    .0001250    .0002073
     n         .0644999   -.0001258   -.0003547

   | gradient |    =   .4916114E-01 hartree/angstrom/atom
 maximum component =   .7326115E-01 hartree/angstrom

 | displacement |  =   .2300143E-02 angstrom/atom
 maximum component =   .1019567E-01 angstrom





 geometry #    4

 cartesian coordinates :

     h        -.0056313    .0000003   -.0000919
     c        1.0729407   -.0000812   -.0001511
     n        2.2326897    .0000808    .0002431


 cycle #    1, energy =   -93.2344338325      |delta E|      =   .9323443E+02
                                              max |delta P|  =   .0000000E+00
                                              diis (error)   =   .0000000E+00

 cycle #    2, energy =   -93.3144232235      |delta E|      =   .7998939E-01
                                              max |delta P|  =   .3764676E-01
                                              diis (error)   =   .0000000E+00

 cycle #    3, energy =   -93.3346353930      |delta E|      =   .2021217E-01
                                              max |delta P|  =   .5578621E-01
                                              diis (error)   =   .4262363E-02

 cycle #    4, energy =   -93.3948948854      |delta E|      =   .6025949E-01
                                              max |delta P|  =   .3431380E-01
                                              diis (error)   =   .1785213E-02

 cycle #    5, energy =   -93.4522036141      |delta E|      =   .5730873E-01
                                              max |delta P|  =   .1684446E-01
                                              diis (error)   =   .6154286E-03

 cycle #    6, energy =   -93.4523509591      |delta E|      =   .1473450E-03
                                              max |delta P|  =   .6810992E-02
                                              diis (error)   =   .5170943E-03

 cycle #    7, energy =   -93.4514402537      |delta E|      =   .9107054E-03
                                              max |delta P|  =   .9855386E-02
                                              diis (error)   =   .2830328E-03

 cycle #    8, energy =   -93.4523365409      |delta E|      =   .8962872E-03
                                              max |delta P|  =   .3033677E-01
                                              diis (error)   =   .1386634E-02

 cycle #    9, energy =   -93.4451271965      |delta E|      =   .7209344E-02
                                              max |delta P|  =   .3883521E-01
                                              diis (error)   =   .2189627E-02

 cycle #   10, energy =   -93.4519133025      |delta E|      =   .6786106E-02
                                              max |delta P|  =   .2021001E-01
                                              diis (error)   =   .8422435E-03

 cycle #   11, energy =   -93.4524426990      |delta E|      =   .5293965E-03
                                              max |delta P|  =   .7667142E-02
                                              diis (error)   =   .8048765E-03

 cycle #   12, energy =   -93.4497150314      |delta E|      =   .2727668E-02
                                              max |delta P|  =   .1291083E-01
                                              diis (error)   =   .2016693E-03

 cycle #   13, energy =   -93.4232436695      |delta E|      =   .2647136E-01
                                              max |delta P|  =   .4867053E-01
                                              diis (error)   =   .3318913E-02

 cycle #   14, energy =   -93.4526621845      |delta E|      =   .2941852E-01
                                              max |delta P|  =   .6057982E-01
                                              diis (error)   =   .5235198E-02

 cycle #   15, energy =   -93.4456383725      |delta E|      =   .7023812E-02
                                              max |delta P|  =   .3634934E-01
                                              diis (error)   =   .1920694E-02

 cycle #   16, energy =   -93.4495820435      |delta E|      =   .3943671E-02
                                              max |delta P|  =   .2467487E-01
                                              diis (error)   =   .7340040E-03

 cycle #   17, energy =   -93.4221787084      |delta E|      =   .2740334E-01
                                              max |delta P|  =   .4978320E-01
                                              diis (error)   =   .3471791E-02

 cycle #   18, energy =   -93.4525113201      |delta E|      =   .3033261E-01
                                              max |delta P|  =   .6192828E-01
                                              diis (error)   =   .5470920E-02

 cycle #   19, energy =   -93.4454274058      |delta E|      =   .7083914E-02
                                              max |delta P|  =   .3712586E-01
                                              diis (error)   =   .2004253E-02

 cycle #   20, energy =   -93.4525763887      |delta E|      =   .7148983E-02
                                              max |delta P|  =   .1558446E-01
                                              diis (error)   =   .7657667E-03

 cycle #   21, energy =   -93.4525281269      |delta E|      =   .4826177E-04
                                              max |delta P|  =   .2998531E-02
                                              diis (error)   =   .4202653E-04

 cycle #   22, energy =   -93.4525923379      |delta E|      =   .6421102E-04
                                              max |delta P|  =   .9027377E-03
                                              diis (error)   =   .1035675E-03

 cycle #   23, energy =   -93.4526003508      |delta E|      =   .8012883E-05
                                              max |delta P|  =   .1618328E-02
                                              diis (error)   =   .2705407E-04

 cycle #   24, energy =   -93.4526129736      |delta E|      =   .1262284E-04
                                              max |delta P|  =   .8854250E-03
                                              diis (error)   =   .1416422E-04

 cycle #   25, energy =   -93.4526085116      |delta E|      =   .4462068E-05
                                              max |delta P|  =   .6180181E-03
                                              diis (error)   =   .1320126E-05

 cycle #   26, energy =   -93.4526129988      |delta E|      =   .4487276E-05
                                              max |delta P|  =   .2695007E-03
                                              diis (error)   =   .5243753E-05

 cycle #   27, energy =   -93.4526138080      |delta E|      =   .8091704E-06
                                              max |delta P|  =   .1744713E-03
                                              diis (error)   =   .6196872E-06

 cycle #   28, energy =   -93.4526137799      |delta E|      =   .2815167E-07
                                              max |delta P|  =   .3245408E-04
                                              diis (error)   =   .3247983E-07

 cycle #   29, energy =   -93.4526137805      |delta E|      =   .6567120E-09
                                              max |delta P|  =   .5584079E-06
                                              diis (error)   =   .1160638E-11

 cycle #   30, energy =   -93.4526137803      |delta E|      =   .2696652E-09
                                              max |delta P|  =   .2625014E-06
                                              diis (error)   =   .1061007E-11

 cycle #   31, energy =   -93.4526137803      |delta E|      =   .3709033E-10
                                              max |delta P|  =   .7487958E-08
                                              diis (error)   =   .1969119E-15

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

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

           gives :         total energy =      -93.4583249486


 gradient :

     h        -.0039374   -.0000024    .0001364
     c         .0194953    .0000971    .0002067
     n        -.0155579   -.0000946   -.0003431

   | gradient |    =   .1329029E-01 hartree/angstrom/atom
 maximum component =   .1949528E-01 hartree/angstrom

 | displacement |  =   .4702880E-03 angstrom/atom
 maximum component =   .2022036E-02 angstrom





 geometry #    5

 cartesian coordinates :

     h        -.0054415    .0000010   -.0001213
     c        1.0709187   -.0001022   -.0001950
     n        2.2345219    .0001012    .0003163


 cycle #    1, energy =   -93.5017060739      |delta E|      =   .9350171E+02
                                              max |delta P|  =   .0000000E+00
                                              diis (error)   =   .0000000E+00

 cycle #    2, energy =   -93.4853862322      |delta E|      =   .1631984E-01
                                              max |delta P|  =   .6960124E-02
                                              diis (error)   =   .0000000E+00

 cycle #    3, energy =   -93.4754331131      |delta E|      =   .9953119E-02
                                              max |delta P|  =   .1071817E-01
                                              diis (error)   =   .1594139E-03

 cycle #    4, energy =   -93.4531024375      |delta E|      =   .2233068E-01
                                              max |delta P|  =   .5015642E-02
                                              diis (error)   =   .6808141E-04

 cycle #    5, energy =   -93.4528248528      |delta E|      =   .2775848E-03
                                              max |delta P|  =   .4224083E-02
                                              diis (error)   =   .2209774E-04

 cycle #    6, energy =   -93.4524711704      |delta E|      =   .3536823E-03
                                              max |delta P|  =   .1587027E-02
                                              diis (error)   =   .3342738E-03

 cycle #    7, energy =   -93.4526025617      |delta E|      =   .1313912E-03
                                              max |delta P|  =   .5228247E-03
                                              diis (error)   =   .7387968E-03

 cycle #    8, energy =   -93.4525857874      |delta E|      =   .1677430E-04
                                              max |delta P|  =   .1076533E-03
                                              diis (error)   =   .5890715E-03

 cycle #    9, energy =   -93.4530933799      |delta E|      =   .5075926E-03
                                              max |delta P|  =   .3453074E-02
                                              diis (error)   =   .6051592E-03

 cycle #   10, energy =   -93.4522879057      |delta E|      =   .8054742E-03
                                              max |delta P|  =   .6574576E-02
                                              diis (error)   =   .2788404E-04

 cycle #   11, energy =   -93.4520837596      |delta E|      =   .2041462E-03
                                              max |delta P|  =   .6531189E-03
                                              diis (error)   =   .9709255E-03

 cycle #   12, energy =   -93.4529301680      |delta E|      =   .8464084E-03
                                              max |delta P|  =   .2876269E-01
                                              diis (error)   =   .1207840E-02

 cycle #   13, energy =   -93.4459358411      |delta E|      =   .6994327E-02
                                              max |delta P|  =   .3710079E-01
                                              diis (error)   =   .1969490E-02

 cycle #   14, energy =   -93.4525986753      |delta E|      =   .6662834E-02
                                              max |delta P|  =   .1016585E-01
                                              diis (error)   =   .7859550E-03

 cycle #   15, energy =   -93.4497166312      |delta E|      =   .2882044E-02
                                              max |delta P|  =   .1561034E-01
                                              diis (error)   =   .6098422E-03

 cycle #   16, energy =   -93.4194082916      |delta E|      =   .3030834E-01
                                              max |delta P|  =   .5307759E-01
                                              diis (error)   =   .3895646E-02

 cycle #   17, energy =   -93.4523508603      |delta E|      =   .3294257E-01
                                              max |delta P|  =   .6648477E-01
                                              diis (error)   =   .6222904E-02

 cycle #   18, energy =   -93.4449167056      |delta E|      =   .7434155E-02
                                              max |delta P|  =   .4048129E-01
                                              diis (error)   =   .2350957E-02

 cycle #   19, energy =   -93.4527932170      |delta E|      =   .7876511E-02
                                              max |delta P|  =   .1937540E-01
                                              diis (error)   =   .9292950E-03

 cycle #   20, energy =   -93.4495100435      |delta E|      =   .3283173E-02
                                              max |delta P|  =   .1524202E-01
                                              diis (error)   =   .3725163E-03

 cycle #   21, energy =   -93.4420605368      |delta E|      =   .7449507E-02
                                              max |delta P|  =   .5278020E-01
                                              diis (error)   =   .4191466E-02

 cycle #   22, energy =   -93.4356884321      |delta E|      =   .6372105E-02
                                              max |delta P|  =   .6811668E-01
                                              diis (error)   =   .6716804E-02

 cycle #   23, energy =   -93.4542733703      |delta E|      =   .1858494E-01
                                              max |delta P|  =   .4347892E-01
                                              diis (error)   =   .2658455E-02

 cycle #   24, energy =   -93.4483018869      |delta E|      =   .5971483E-02
                                              max |delta P|  =   .2684451E-01
                                              diis (error)   =   .1030458E-02

 cycle #   25, energy =   -93.4531113346      |delta E|      =   .4809448E-02
                                              max |delta P|  =   .9907241E-02
                                              diis (error)   =   .4065925E-03

 cycle #   26, energy =   -93.4529604145      |delta E|      =   .1509200E-03
                                              max |delta P|  =   .2986629E-02
                                              diis (error)   =   .1045190E-04

 cycle #   27, energy =   -93.4530087342      |delta E|      =   .4831963E-04
                                              max |delta P|  =   .4011716E-03
                                              diis (error)   =   .1795780E-03

 cycle #   28, energy =   -93.4530371819      |delta E|      =   .2844775E-04
                                              max |delta P|  =   .2788243E-03
                                              diis (error)   =   .1247393E-03

 cycle #   29, energy =   -93.4530516880      |delta E|      =   .1450604E-04
                                              max |delta P|  =   .1602692E-03
                                              diis (error)   =   .9252751E-04

 cycle #   30, energy =   -93.4531167771      |delta E|      =   .6508910E-04
                                              max |delta P|  =   .1221838E-02
                                              diis (error)   =   .7615728E-04

 cycle #   31, energy =   -93.4530577290      |delta E|      =   .5904801E-04
                                              max |delta P|  =   .1909610E-02
                                              diis (error)   =   .3793835E-05

 cycle #   32, energy =   -93.4530902911      |delta E|      =   .3256206E-04
                                              max |delta P|  =   .4697746E-03
                                              diis (error)   =   .7513698E-04

 cycle #   33, energy =   -93.4531179372      |delta E|      =   .2764613E-04
                                              max |delta P|  =   .7526582E-03
                                              diis (error)   =   .3678228E-04

 cycle #   34, energy =   -93.4531204800      |delta E|      =   .2542763E-05
                                              max |delta P|  =   .2528650E-03
                                              diis (error)   =   .3588782E-05

 cycle #   35, energy =   -93.4531202016      |delta E|      =   .2783833E-06
                                              max |delta P|  =   .1765794E-03
                                              diis (error)   =   .2317647E-06

 cycle #   36, energy =   -93.4531205938      |delta E|      =   .3922278E-06
                                              max |delta P|  =   .1308575E-03
                                              diis (error)   =   .2546330E-06

 cycle #   37, energy =   -93.4531205797      |delta E|      =   .1418987E-07
                                              max |delta P|  =   .3163515E-04
                                              diis (error)   =   .4973902E-07

 cycle #   38, energy =   -93.4531205652      |delta E|      =   .1441104E-07
                                              max |delta P|  =   .1234414E-04
                                              diis (error)   =   .2756794E-08

 cycle #   39, energy =   -93.4531205684      |delta E|      =   .3163493E-08
                                              max |delta P|  =   .4014140E-05
                                              diis (error)   =   .2142402E-09

 cycle #   40, energy =   -93.4531205681      |delta E|      =   .3003464E-09
                                              max |delta P|  =   .2988193E-06
                                              diis (error)   =   .6232043E-12

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

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

           gives :         total energy =      -93.4583629182


 gradient :

     h        -.0007178    .0000021    .0001471
     c        -.0003708    .0000938    .0001892
     n         .0010887   -.0000959   -.0003363

   | gradient |    =   .1013867E-02 hartree/angstrom/atom
 maximum component =   .1088665E-02 hartree/angstrom

 | displacement |  =   .7598124E-04 angstrom/atom
 maximum component =   .2235882E-03 angstrom





 geometry #    6

 cartesian coordinates :

     h        -.0052179    .0000004   -.0001616
     c        1.0709068   -.0001278   -.0002469
     n        2.2343102    .0001274    .0004084


 cycle #    1, energy =   -93.4518723477      |delta E|      =   .9345187E+02
                                              max |delta P|  =   .0000000E+00
                                              diis (error)   =   .0000000E+00

 cycle #    2, energy =   -93.4521991574      |delta E|      =   .3268096E-03
                                              max |delta P|  =   .4297306E-03
                                              diis (error)   =   .0000000E+00

 cycle #    3, energy =   -93.4524073528      |delta E|      =   .2081954E-03
                                              max |delta P|  =   .6436232E-03
                                              diis (error)   =   .5921840E-06

 cycle #    4, energy =   -93.4531135808      |delta E|      =   .7062280E-03
                                              max |delta P|  =   .2691293E-03
                                              diis (error)   =   .2476869E-06

 cycle #    5, energy =   -93.4531137677      |delta E|      =   .1869800E-06
                                              max |delta P|  =   .7496684E-04
                                              diis (error)   =   .2039316E-07

 cycle #    6, energy =   -93.4531137345      |delta E|      =   .3319082E-07
                                              max |delta P|  =   .4205947E-04
                                              diis (error)   =   .5038553E-07

 cycle #    7, energy =   -93.4531137494      |delta E|      =   .1481939E-07
                                              max |delta P|  =   .1653114E-04
                                              diis (error)   =   .1397212E-08

 cycle #    8, energy =   -93.4531137439      |delta E|      =   .5501221E-08
                                              max |delta P|  =   .7369447E-05
                                              diis (error)   =   .4955624E-08

 cycle #    9, energy =   -93.4531137404      |delta E|      =   .3440249E-08
                                              max |delta P|  =   .5240716E-05
                                              diis (error)   =   .9427132E-09

 cycle #   10, energy =   -93.4531137369      |delta E|      =   .3506329E-08
                                              max |delta P|  =   .1479598E-05
                                              diis (error)   =   .1827493E-10

 cycle #   11, energy =   -93.4531137384      |delta E|      =   .1477559E-08
                                              max |delta P|  =   .1129113E-05
                                              diis (error)   =   .2065777E-10

 cycle #   12, energy =   -93.4531137382      |delta E|      =   .1633964E-09
                                              max |delta P|  =   .3297628E-06
                                              diis (error)   =   .2760669E-11

 cycle #   13, energy =   -93.4531137384      |delta E|      =   .1779767E-09
                                              max |delta P|  =   .3508056E-07
                                              diis (error)   =   .1890981E-13

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

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

           gives :         total energy =      -93.4583626489


 gradient :

     h        -.0004037    .0000058    .0001546
     c         .0001514    .0000865    .0001750
     n         .0002523   -.0000923   -.0003296

   | gradient |    =   .5504301E-03 hartree/angstrom/atom
 maximum component =   .4037170E-03 hartree/angstrom

 | displacement |  =   .1110849E-03 angstrom/atom
 maximum component =   .2571118E-03 angstrom





 geometry #    7

 cartesian coordinates :

     h        -.0049608   -.0000027   -.0002497
     c        1.0708313   -.0001780   -.0003482
     n        2.2341286    .0001806    .0005980


 cycle #    1, energy =   -93.4532107127      |delta E|      =   .9345321E+02
                                              max |delta P|  =   .0000000E+00
                                              diis (error)   =   .0000000E+00

 cycle #    2, energy =   -93.4530741809      |delta E|      =   .1365318E-03
                                              max |delta P|  =   .2659981E-03
                                              diis (error)   =   .0000000E+00

 cycle #    3, energy =   -93.4530324244      |delta E|      =   .4175647E-04
                                              max |delta P|  =   .3935731E-03
                                              diis (error)   =   .2844090E-06

 cycle #    4, energy =   -93.4531291644      |delta E|      =   .9673993E-04
                                              max |delta P|  =   .1991713E-03
                                              diis (error)   =   .1008381E-06

 cycle #    5, energy =   -93.4531293350      |delta E|      =   .1706732E-06
                                              max |delta P|  =   .1051739E-03
                                              diis (error)   =   .8544549E-07

 cycle #    6, energy =   -93.4531292745      |delta E|      =   .6054844E-07
                                              max |delta P|  =   .8133301E-04
                                              diis (error)   =   .1049502E-06

 cycle #    7, energy =   -93.4531293551      |delta E|      =   .8058795E-07
                                              max |delta P|  =   .3756605E-04
                                              diis (error)   =   .1736293E-07

 cycle #    8, energy =   -93.4531293414      |delta E|      =   .1366699E-07
                                              max |delta P|  =   .1642083E-04
                                              diis (error)   =   .5321528E-08

 cycle #    9, energy =   -93.4531293457      |delta E|      =   .4241571E-08
                                              max |delta P|  =   .2695465E-05
                                              diis (error)   =   .2979874E-09

 cycle #   10, energy =   -93.4531293443      |delta E|      =   .1315939E-08
                                              max |delta P|  =   .4615572E-06
                                              diis (error)   =   .5100886E-11

 cycle #   11, energy =   -93.4531293446      |delta E|      =   .2218030E-09
                                              max |delta P|  =   .6410334E-07
                                              diis (error)   =   .6089689E-13

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

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

           gives :         total energy =      -93.4583622374


 gradient :

     h         .0000498   -.0000378   -.0000725
     c         .0001324    .0000728    .0001398
     n        -.0001822   -.0000350   -.0000672

   | gradient |    =   .2631301E-03 hartree/angstrom/atom
 maximum component =   .1821699E-03 hartree/angstrom

 | displacement |  =   .1739553E-04 angstrom/atom
 maximum component =   .3908633E-04 angstrom





 geometry #    8

 cartesian coordinates :

     h        -.0049714    .0000076   -.0002311
     c        1.0708230   -.0001983   -.0003873
     n        2.2341475    .0001908    .0006184


 cycle #    1, energy =   -93.4534036673      |delta E|      =   .9345340E+02
                                              max |delta P|  =   .0000000E+00
                                              diis (error)   =   .0000000E+00

 cycle #    2, energy =   -93.4533177497      |delta E|      =   .8591760E-04
                                              max |delta P|  =   .5305889E-04
                                              diis (error)   =   .0000000E+00

 cycle #    3, energy =   -93.4532691776      |delta E|      =   .4857212E-04
                                              max |delta P|  =   .8014477E-04
                                              diis (error)   =   .1268577E-07

 cycle #    4, energy =   -93.4531370854      |delta E|      =   .1320923E-03
                                              max |delta P|  =   .3734264E-04
                                              diis (error)   =   .4386852E-08

 cycle #    5, energy =   -93.4531370353      |delta E|      =   .5010816E-07
                                              max |delta P|  =   .1560466E-04
                                              diis (error)   =   .2461757E-08

 cycle #    6, energy =   -93.4531370488      |delta E|      =   .1352082E-07
                                              max |delta P|  =   .1330015E-04
                                              diis (error)   =   .2383431E-08

 cycle #    7, energy =   -93.4531370423      |delta E|      =   .6503328E-08
                                              max |delta P|  =   .1006450E-04
                                              diis (error)   =   .9250432E-09

 cycle #    8, energy =   -93.4531370584      |delta E|      =   .1608871E-07
                                              max |delta P|  =   .6634550E-05
                                              diis (error)   =   .8068289E-09

 cycle #    9, energy =   -93.4531370501      |delta E|      =   .8211416E-08
                                              max |delta P|  =   .1560817E-05
                                              diis (error)   =   .7686792E-10

 cycle #   10, energy =   -93.4531370511      |delta E|      =   .9012666E-09
                                              max |delta P|  =   .1712089E-06
                                              diis (error)   =   .3308691E-12

 cycle #   11, energy =   -93.4531370514      |delta E|      =   .3402363E-09
                                              max |delta P|  =   .3273852E-07
                                              diis (error)   =   .1523542E-13

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

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

           gives :         total energy =      -93.4583622684


 gradient :

     h         .0000479   -.0000347   -.0000667
     c         .0000192    .0000668    .0001284
     n        -.0000671   -.0000321   -.0000617

   | gradient |    =   .1748748E-03 hartree/angstrom/atom
 maximum component =   .1283700E-03 hartree/angstrom

 | displacement |  =   .8145960E-04 angstrom/atom
 maximum component =   .2116289E-03 angstrom





 geometry #    9

 cartesian coordinates :

     h        -.0050019    .0000606   -.0001405
     c        1.0708084   -.0003081   -.0005990
     n        2.2341926    .0002475    .0007395


 cycle #    1, energy =   -93.4537007132      |delta E|      =   .9345370E+02
                                              max |delta P|  =   .0000000E+00
                                              diis (error)   =   .0000000E+00

 cycle #    2, energy =   -93.4535349834      |delta E|      =   .1657298E-03
                                              max |delta P|  =   .2835139E-03
                                              diis (error)   =   .0000000E+00

 cycle #    3, energy =   -93.4534395097      |delta E|      =   .9547366E-04
                                              max |delta P|  =   .1806002E-03
                                              diis (error)   =   .1596752E-06

 cycle #    4, energy =   -93.4531698462      |delta E|      =   .2696636E-03
                                              max |delta P|  =   .9302764E-04
                                              diis (error)   =   .3636484E-07

 cycle #    5, energy =   -93.4531697825      |delta E|      =   .6361329E-07
                                              max |delta P|  =   .3810114E-04
                                              diis (error)   =   .5097021E-07

 cycle #    6, energy =   -93.4531698079      |delta E|      =   .2535626E-07
                                              max |delta P|  =   .4455608E-04
                                              diis (error)   =   .1533810E-07

 cycle #    7, energy =   -93.4531697675      |delta E|      =   .4038193E-07
                                              max |delta P|  =   .3732922E-04
                                              diis (error)   =   .2707579E-07

 cycle #    8, energy =   -93.4531697933      |delta E|      =   .2574481E-07
                                              max |delta P|  =   .1562110E-04
                                              diis (error)   =   .2094758E-08

 cycle #    9, energy =   -93.4531697822      |delta E|      =   .1105566E-07
                                              max |delta P|  =   .7838488E-05
                                              diis (error)   =   .2149384E-08

 cycle #   10, energy =   -93.4531697801      |delta E|      =   .2106205E-08
                                              max |delta P|  =   .2017376E-05
                                              diis (error)   =   .3649648E-10

 cycle #   11, energy =   -93.4531697809      |delta E|      =   .7869261E-09
                                              max |delta P|  =   .6351941E-06
                                              diis (error)   =   .9807892E-11

 cycle #   12, energy =   -93.4531697806      |delta E|      =   .2572875E-09
                                              max |delta P|  =   .3641628E-07
                                              diis (error)   =   .3526322E-13

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

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

           gives :         total energy =      -93.4583622475


 gradient :

     h         .0000293   -.0000182   -.0000349
     c        -.0002157    .0000349    .0000670
     n         .0001865   -.0000167   -.0000321

   | gradient |    =   .2117149E-03 hartree/angstrom/atom
 maximum component =   .2157305E-03 hartree/angstrom

 | displacement |  =   .5104384E-04 angstrom/atom
 maximum component =   .1469650E-03 angstrom





 geometry #   10

 cartesian coordinates :

     h        -.0050084    .0000962   -.0000833
     c        1.0708138   -.0003843   -.0007459
     n        2.2341937    .0002881    .0008292


 cycle #    1, energy =   -93.4530786649      |delta E|      =   .9345308E+02
                                              max |delta P|  =   .0000000E+00
                                              diis (error)   =   .0000000E+00

 cycle #    2, energy =   -93.4531193629      |delta E|      =   .4069793E-04
                                              max |delta P|  =   .2004674E-03
                                              diis (error)   =   .0000000E+00

 cycle #    3, energy =   -93.4531413752      |delta E|      =   .2201232E-04
                                              max |delta P|  =   .1115715E-03
                                              diis (error)   =   .5723031E-07

 cycle #    4, energy =   -93.4531878007      |delta E|      =   .4642555E-04
                                              max |delta P|  =   .3979651E-04
                                              diis (error)   =   .8509201E-08

 cycle #    5, energy =   -93.4531878036      |delta E|      =   .2912117E-08
                                              max |delta P|  =   .2219278E-04
                                              diis (error)   =   .1865549E-07

 cycle #    6, energy =   -93.4531877976      |delta E|      =   .6000135E-08
                                              max |delta P|  =   .1171171E-04
                                              diis (error)   =   .5754543E-08

 cycle #    7, energy =   -93.4531877962      |delta E|      =   .1385843E-08
                                              max |delta P|  =   .8705915E-05
                                              diis (error)   =   .2220772E-08

 cycle #    8, energy =   -93.4531877784      |delta E|      =   .1785686E-07
                                              max |delta P|  =   .1235191E-04
                                              diis (error)   =   .1229214E-08

 cycle #    9, energy =   -93.4531877907      |delta E|      =   .1233784E-07
                                              max |delta P|  =   .7839940E-05
                                              diis (error)   =   .3243438E-08

 cycle #   10, energy =   -93.4531878023      |delta E|      =   .1158068E-07
                                              max |delta P|  =   .1231575E-04
                                              diis (error)   =   .2311117E-09

 cycle #   11, energy =   -93.4531877890      |delta E|      =   .1335872E-07
                                              max |delta P|  =   .1168167E-04
                                              diis (error)   =   .3021226E-08

 cycle #   12, energy =   -93.4531877924      |delta E|      =   .3431225E-08
                                              max |delta P|  =   .1779708E-05
                                              diis (error)   =   .1141773E-09

 cycle #   13, energy =   -93.4531877923      |delta E|      =   .6383516E-10
                                              max |delta P|  =   .1456027E-08
                                              diis (error)   =   .1559629E-16

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

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

           gives :         total energy =      -93.4583621420


 gradient :

     h         .0000125   -.0000067   -.0000129
     c        -.0001806    .0000128    .0000245
     n         .0001682   -.0000061   -.0000117

   | gradient |    =   .1452752E-03 hartree/angstrom/atom
 maximum component =   .1806360E-03 hartree/angstrom

 | displacement |  =   .3320939E-04 angstrom/atom
 maximum component =   .8784349E-04 angstrom





 geometry #   11

 cartesian coordinates :

     h        -.0050042    .0001168   -.0000522
     c        1.0708257   -.0004298   -.0008338
     n        2.2341775    .0003129    .0008859


 cycle #    1, energy =   -93.4528661732      |delta E|      =   .9345287E+02
                                              max |delta P|  =   .0000000E+00
                                              diis (error)   =   .0000000E+00

 cycle #    2, energy =   -93.4529767193      |delta E|      =   .1105462E-03
                                              max |delta P|  =   .1218222E-03
                                              diis (error)   =   .0000000E+00

 cycle #    3, energy =   -93.4530386537      |delta E|      =   .6193435E-04
                                              max |delta P|  =   .7917824E-04
                                              diis (error)   =   .2986156E-07

 cycle #    4, energy =   -93.4531959268      |delta E|      =   .1572732E-03
                                              max |delta P|  =   .4460874E-04
                                              diis (error)   =   .6874882E-08

 cycle #    5, energy =   -93.4531959701      |delta E|      =   .4326330E-07
                                              max |delta P|  =   .2415440E-04
                                              diis (error)   =   .1112708E-07

 cycle #    6, energy =   -93.4531959459      |delta E|      =   .2423825E-07
                                              max |delta P|  =   .1406648E-04
                                              diis (error)   =   .3588702E-08

 cycle #    7, energy =   -93.4531959550      |delta E|      =   .9090058E-08
                                              max |delta P|  =   .4767278E-05
                                              diis (error)   =   .5473924E-09

 cycle #    8, energy =   -93.4531959600      |delta E|      =   .5007124E-08
                                              max |delta P|  =   .9562746E-06
                                              diis (error)   =   .1132833E-10

 cycle #    9, energy =   -93.4531959582      |delta E|      =   .1817796E-08
                                              max |delta P|  =   .1814591E-06
                                              diis (error)   =   .3645434E-12

 cycle #   10, energy =   -93.4531959581      |delta E|      =   .1026450E-09
                                              max |delta P|  =   .3803120E-07
                                              diis (error)   =   .1494246E-13

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

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

           gives :         total energy =      -93.4583620308


 gradient :

     h         .0000006    .0000002    .0000003
     c        -.0000499   -.0000004   -.0000007
     n         .0000494    .0000002    .0000004

   | gradient |    =   .3399229E-04 hartree/angstrom/atom
 maximum component =   .4990780E-04 hartree/angstrom

 | displacement |  =   .2048564E-05 angstrom/atom
 maximum component =   .6732280E-05 angstrom


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

 distance matrix in angstroms : 

                1 h        2 c        3 n   

     1 h       .000000   1.075831   2.239172
     2 c      1.075831    .000000   1.163343
     3 n      2.239172   1.163343    .000000


 number of points used to fit esp =   1435

 the esp fitted charge on atom #   1 =   .20673
 the esp fitted charge on atom #   2 =   .12314
 the esp fitted charge on atom #   3 =  -.32987


 dipole moment from point charges =    2.9115 debyes


 kohn-sham orbitals : 

 spin alpha orbital #    1,  eigenvalue =   -381.82259 eV,  occupancy = 1.0000
 spin alpha orbital #    2,  eigenvalue =   -271.07158 eV,  occupancy = 1.0000
 spin alpha orbital #    3,  eigenvalue =    -23.10487 eV,  occupancy = 1.0000
 spin alpha orbital #    4,  eigenvalue =    -15.19359 eV,  occupancy = 1.0000
 spin alpha orbital #    5,  eigenvalue =     -9.21808 eV,  occupancy = 1.0000
 spin alpha orbital #    6,  eigenvalue =     -9.04150 eV,  occupancy = 1.0000
 spin alpha orbital #    7,  eigenvalue =     -9.03703 eV,  occupancy = 1.0000
 spin alpha orbital #    8,  eigenvalue =     -1.10264 eV,  occupancy =  .0000
 spin alpha orbital #    9,  eigenvalue =     -1.09959 eV,  occupancy =  .0000
 spin alpha orbital #   10,  eigenvalue =      1.05149 eV,  occupancy =  .0000
 spin alpha orbital #   11,  eigenvalue =      4.61440 eV,  occupancy =  .0000
 spin alpha orbital #   12,  eigenvalue =      4.61911 eV,  occupancy =  .0000

 spin beta orbital #     1,  eigenvalue =   -381.82259 eV,  occupancy = 1.0000
 spin beta orbital #     2,  eigenvalue =   -271.07158 eV,  occupancy = 1.0000
 spin beta orbital #     3,  eigenvalue =    -23.10487 eV,  occupancy = 1.0000
 spin beta orbital #     4,  eigenvalue =    -15.19359 eV,  occupancy = 1.0000
 spin beta orbital #     5,  eigenvalue =     -9.21808 eV,  occupancy = 1.0000
 spin beta orbital #     6,  eigenvalue =     -9.04150 eV,  occupancy = 1.0000
 spin beta orbital #     7,  eigenvalue =     -9.03703 eV,  occupancy = 1.0000
 spin beta orbital #     8,  eigenvalue =     -1.10264 eV,  occupancy =  .0000
 spin beta orbital #     9,  eigenvalue =     -1.09959 eV,  occupancy =  .0000
 spin beta orbital #    10,  eigenvalue =      1.05149 eV,  occupancy =  .0000
 spin beta orbital #    11,  eigenvalue =      4.61440 eV,  occupancy =  .0000
 spin beta orbital #    12,  eigenvalue =      4.61911 eV,  occupancy =  .0000




 dipole moment :                 atomic units               debyes

                      x-axis :    -1.165193               -2.961647
                      y-axis :      .001052                 .002674
                      z-axis :     -.000467                -.001187

                      total  :     1.165193                2.961649

