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




 transition state for the isomerization of hcn to hnc                           



 input in zmatrix form 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 

 using an initial guess at the hessian 

 the diis scheme has been turned on 

 using the baker method for the location of a transition state 




 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        1.1690900    .0000000    .0000000      a-carbon (4,4;4,4)            
                                                 o-carbon (7111/411/1*)        

 n        1.2124120   1.1990677    .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   1.169090   1.705200
     2 c      1.169090    .000000   1.199850
     3 n      1.705200   1.199850    .000000






 geometry #    1

 z-matrix :

     h                                                        0   0   0
     c         1.1690900                                      1   0   0
     n         1.1998500        92.0692                       2   1   0

 cartesian coordinates :

     h         .0000000    .0000000    .0000000
     c        1.1690900    .0000000    .0000000
     n        1.2124120   1.1990677    .0000000


 cycle #    1, energy =    23.4116707242      |delta E|      =   .2341167E+02
                                              max |delta P|  =   .0000000E+00
                                              diis (error)   =   .0000000E+00

 cycle #    2, energy =  -109.7086268451      |delta E|      =   .1331203E+03
                                              max |delta P|  =   .2051020E+01
                                              diis (error)   =   .0000000E+00

 cycle #    3, energy =   -94.8797301519      |delta E|      =   .1482890E+02
                                              max |delta P|  =   .2182465E+01
                                              diis (error)   =   .2187756E+01

 cycle #    4, energy =   -91.7019756550      |delta E|      =   .3177754E+01
                                              max |delta P|  =   .1559170E+01
                                              diis (error)   =   .1372678E+01

 cycle #    5, energy =   -91.9626565898      |delta E|      =   .2606809E+00
                                              max |delta P|  =   .5912370E+00
                                              diis (error)   =   .7087627E+00

 cycle #    6, energy =   -92.1773992226      |delta E|      =   .2147426E+00
                                              max |delta P|  =   .4471611E+00
                                              diis (error)   =   .2131738E+00

 cycle #    7, energy =   -92.6094099698      |delta E|      =   .4320107E+00
                                              max |delta P|  =   .3121323E+00
                                              diis (error)   =   .9309489E-01

 cycle #    8, energy =   -92.8269575762      |delta E|      =   .2175476E+00
                                              max |delta P|  =   .1915793E+00
                                              diis (error)   =   .4541442E-01

 cycle #    9, energy =   -93.0500433412      |delta E|      =   .2230858E+00
                                              max |delta P|  =   .1647171E+00
                                              diis (error)   =   .2432046E-01

 cycle #   10, energy =   -93.1474761753      |delta E|      =   .9743283E-01
                                              max |delta P|  =   .1168231E+00
                                              diis (error)   =   .1433173E-01

 cycle #   11, energy =   -93.2527654149      |delta E|      =   .1052892E+00
                                              max |delta P|  =   .9654415E-01
                                              diis (error)   =   .8610562E-02

 cycle #   12, energy =   -93.2912136817      |delta E|      =   .3844827E-01
                                              max |delta P|  =   .7392488E-01
                                              diis (error)   =   .5422145E-02

 cycle #   13, energy =   -93.3409220748      |delta E|      =   .4970839E-01
                                              max |delta P|  =   .6076760E-01
                                              diis (error)   =   .3444459E-02

 cycle #   14, energy =   -93.3541146295      |delta E|      =   .1319255E-01
                                              max |delta P|  =   .4810186E-01
                                              diis (error)   =   .2238985E-02

 cycle #   15, energy =   -93.3782692555      |delta E|      =   .2415463E-01
                                              max |delta P|  =   .3953745E-01
                                              diis (error)   =   .1462792E-02

 cycle #   16, energy =   -93.4036868161      |delta E|      =   .2541756E-01
                                              max |delta P|  =   .1856593E-01
                                              diis (error)   =   .9651349E-03

 cycle #   17, energy =   -93.4028310644      |delta E|      =   .8557517E-03
                                              max |delta P|  =   .7684053E-02
                                              diis (error)   =   .6918947E-04

 cycle #   18, energy =   -93.3894336970      |delta E|      =   .1339737E-01
                                              max |delta P|  =   .3454745E-01
                                              diis (error)   =   .1028928E-02

 cycle #   19, energy =   -93.4027927830      |delta E|      =   .1335909E-01
                                              max |delta P|  =   .4940876E-01
                                              diis (error)   =   .2283965E-02

 cycle #   20, energy =   -93.3960507218      |delta E|      =   .6742061E-02
                                              max |delta P|  =   .3952961E-01
                                              diis (error)   =   .1493773E-02

 cycle #   21, energy =   -93.4035620549      |delta E|      =   .7511333E-02
                                              max |delta P|  =   .2130101E-01
                                              diis (error)   =   .9990116E-03

 cycle #   22, energy =   -93.4015814869      |delta E|      =   .1980568E-02
                                              max |delta P|  =   .1270906E-01
                                              diis (error)   =   .2199250E-03

 cycle #   23, energy =   -93.3941984364      |delta E|      =   .7383050E-02
                                              max |delta P|  =   .4628132E-01
                                              diis (error)   =   .2373765E-02

 cycle #   24, energy =   -93.3848984225      |delta E|      =   .9300014E-02
                                              max |delta P|  =   .6984365E-01
                                              diis (error)   =   .4745758E-02

 cycle #   25, energy =   -93.4012774375      |delta E|      =   .1637902E-01
                                              max |delta P|  =   .5799551E-01
                                              diis (error)   =   .3151934E-02

 cycle #   26, energy =   -93.3938217035      |delta E|      =   .7455734E-02
                                              max |delta P|  =   .4619760E-01
                                              diis (error)   =   .2047487E-02

 cycle #   27, energy =   -93.4037355314      |delta E|      =   .9913828E-02
                                              max |delta P|  =   .3814061E-01
                                              diis (error)   =   .1365445E-02

 cycle #   28, energy =   -93.3997719425      |delta E|      =   .3963589E-02
                                              max |delta P|  =   .2988183E-01
                                              diis (error)   =   .8984827E-03

 cycle #   29, energy =   -93.3829097529      |delta E|      =   .1686219E-01
                                              max |delta P|  =   .6077779E-01
                                              diis (error)   =   .4358325E-02

 cycle #   30, energy =   -93.3735643293      |delta E|      =   .9345424E-02
                                              max |delta P|  =   .9228596E-01
                                              diis (error)   =   .8435981E-02

 cycle #   31, energy =   -93.3971721284      |delta E|      =   .2360780E-01
                                              max |delta P|  =   .7675608E-01
                                              diis (error)   =   .5529356E-02

 cycle #   32, energy =   -93.3885049168      |delta E|      =   .8667212E-02
                                              max |delta P|  =   .6042553E-01
                                              diis (error)   =   .3535422E-02

 cycle #   33, energy =   -93.4022502805      |delta E|      =   .1374536E-01
                                              max |delta P|  =   .4994463E-01
                                              diis (error)   =   .2343008E-02

 cycle #   34, energy =   -93.3955902398      |delta E|      =   .6660041E-02
                                              max |delta P|  =   .3999159E-01
                                              diis (error)   =   .1529158E-02

 cycle #   35, energy =   -93.4040182028      |delta E|      =   .8427963E-02
                                              max |delta P|  =   .3294427E-01
                                              diis (error)   =   .1019754E-02

 cycle #   36, energy =   -93.4034697821      |delta E|      =   .5484208E-03
                                              max |delta P|  =   .1783587E-01
                                              diis (error)   =   .6729584E-03

 cycle #   37, energy =   -93.4029997870      |delta E|      =   .4699951E-03
                                              max |delta P|  =   .9200310E-02
                                              diis (error)   =   .3081050E-03

 cycle #   38, energy =   -93.4037573698      |delta E|      =   .7575828E-03
                                              max |delta P|  =   .5952039E-02
                                              diis (error)   =   .8557271E-03

 cycle #   39, energy =   -93.4037303985      |delta E|      =   .2697130E-04
                                              max |delta P|  =   .1316096E-02
                                              diis (error)   =   .9570020E-06

 cycle #   40, energy =   -93.4037370672      |delta E|      =   .6668735E-05
                                              max |delta P|  =   .1387667E-03
                                              diis (error)   =   .3361332E-04

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

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

           gives :         total energy =      -93.3961023309



 transition state location

 gradient :

     h   
     c           1    .0200083
     n           2    .0177185        1   -.0513445

   | gradient |    =   .2969045E-01
 maximum component =   .5134454E-01

 | displacement |  =   .9689153E-02 angstrom/atom
 maximum component =   .3388739E-01 angstrom





 geometry #    2

 z-matrix :

     h                                                        0   0   0
     c         1.1955488                                      1   0   0
     n         1.2260420        89.2044                       2   1   0

 cartesian coordinates :

     h         .0000000    .0000000    .0000000
     c        1.1955488    .0000000    .0000000
     n        1.1785246   1.2259238    .0000000


 cycle #    1, energy =   -93.5950417660      |delta E|      =   .9359504E+02
                                              max |delta P|  =   .0000000E+00
                                              diis (error)   =   .0000000E+00

 cycle #    2, energy =   -93.5503513212      |delta E|      =   .4469044E-01
                                              max |delta P|  =   .2924315E-01
                                              diis (error)   =   .0000000E+00

 cycle #    3, energy =   -93.4866645655      |delta E|      =   .6368676E-01
                                              max |delta P|  =   .4523307E-01
                                              diis (error)   =   .2380547E-02

 cycle #    4, energy =   -93.4538660845      |delta E|      =   .3279848E-01
                                              max |delta P|  =   .4006982E-01
                                              diis (error)   =   .1549002E-02

 cycle #    5, energy =   -93.4360480598      |delta E|      =   .1781802E-01
                                              max |delta P|  =   .3517568E-01
                                              diis (error)   =   .1154167E-02

 cycle #    6, energy =   -93.3983253705      |delta E|      =   .3772269E-01
                                              max |delta P|  =   .1937664E-01
                                              diis (error)   =   .8646331E-03

 cycle #    7, energy =   -93.3977800140      |delta E|      =   .5453565E-03
                                              max |delta P|  =   .9776210E-02
                                              diis (error)   =   .3792658E-03

 cycle #    8, energy =   -93.3836952315      |delta E|      =   .1408478E-01
                                              max |delta P|  =   .3437454E-01
                                              diis (error)   =   .1017900E-02

 cycle #    9, energy =   -93.3968231904      |delta E|      =   .1312796E-01
                                              max |delta P|  =   .5086280E-01
                                              diis (error)   =   .2424836E-02

 cycle #   10, energy =   -93.3889157513      |delta E|      =   .7907439E-02
                                              max |delta P|  =   .4353185E-01
                                              diis (error)   =   .1798941E-02

 cycle #   11, energy =   -93.3984353695      |delta E|      =   .9519618E-02
                                              max |delta P|  =   .3824653E-01
                                              diis (error)   =   .1373744E-02

 cycle #   12, energy =   -93.3922075670      |delta E|      =   .6227802E-02
                                              max |delta P|  =   .3293615E-01
                                              diis (error)   =   .1025838E-02

 cycle #   13, energy =   -93.3985658163      |delta E|      =   .6358249E-02
                                              max |delta P|  =   .1822083E-01
                                              diis (error)   =   .7834085E-03

 cycle #   14, energy =   -93.3972809887      |delta E|      =   .1284828E-02
                                              max |delta P|  =   .1006990E-01
                                              diis (error)   =   .1512273E-03

 cycle #   15, energy =   -93.3928452347      |delta E|      =   .4435754E-02
                                              max |delta P|  =   .3761830E-01
                                              diis (error)   =   .1532871E-02

 cycle #   16, energy =   -93.3828909954      |delta E|      =   .9954239E-02
                                              max |delta P|  =   .5908893E-01
                                              diis (error)   =   .3337629E-02

 cycle #   17, energy =   -93.3964901312      |delta E|      =   .1359914E-01
                                              max |delta P|  =   .5205264E-01
                                              diis (error)   =   .2545463E-02

 cycle #   18, energy =   -93.3884793390      |delta E|      =   .8010792E-02
                                              max |delta P|  =   .4451447E-01
                                              diis (error)   =   .1882310E-02

 cycle #   19, energy =   -93.3982722438      |delta E|      =   .9792905E-02
                                              max |delta P|  =   .3908862E-01
                                              diis (error)   =   .1435747E-02

 cycle #   20, energy =   -93.3919504104      |delta E|      =   .6321833E-02
                                              max |delta P|  =   .3365173E-01
                                              diis (error)   =   .1071202E-02

 cycle #   21, energy =   -93.3980129802      |delta E|      =   .6062570E-02
                                              max |delta P|  =   .2147727E-01
                                              diis (error)   =   .8176838E-03

 cycle #   22, energy =   -93.3973796781      |delta E|      =   .6333020E-03
                                              max |delta P|  =   .1267081E-01
                                              diis (error)   =   .7611080E-03

 cycle #   23, energy =   -93.3934286190      |delta E|      =   .3951059E-02
                                              max |delta P|  =   .3633153E-01
                                              diis (error)   =   .1424604E-02

 cycle #   24, energy =   -93.3837328153      |delta E|      =   .9695804E-02
                                              max |delta P|  =   .5708611E-01
                                              diis (error)   =   .3112185E-02

 cycle #   25, energy =   -93.3967940912      |delta E|      =   .1306128E-01
                                              max |delta P|  =   .5029269E-01
                                              diis (error)   =   .2375409E-02

 cycle #   26, energy =   -93.3889980059      |delta E|      =   .7796085E-02
                                              max |delta P|  =   .4304595E-01
                                              diis (error)   =   .1759090E-02

 cycle #   27, energy =   -93.3984222479      |delta E|      =   .9424242E-02
                                              max |delta P|  =   .3779771E-01
                                              diis (error)   =   .1342253E-02

 cycle #   28, energy =   -93.3922758885      |delta E|      =   .6146359E-02
                                              max |delta P|  =   .3255840E-01
                                              diis (error)   =   .1002353E-02

 cycle #   29, energy =   -93.3976417426      |delta E|      =   .5365854E-02
                                              max |delta P|  =   .2218552E-01
                                              diis (error)   =   .7652360E-03

 cycle #   30, energy =   -93.3816486026      |delta E|      =   .1599314E-01
                                              max |delta P|  =   .3732867E-01
                                              diis (error)   =   .1168576E-02

 cycle #   31, energy =   -93.3960796248      |delta E|      =   .1443102E-01
                                              max |delta P|  =   .5471814E-01
                                              diis (error)   =   .2804456E-02

 cycle #   32, energy =   -93.3877552394      |delta E|      =   .8324385E-02
                                              max |delta P|  =   .4669337E-01
                                              diis (error)   =   .2073447E-02

 cycle #   33, energy =   -93.3980913958      |delta E|      =   .1033616E-01
                                              max |delta P|  =   .4105498E-01
                                              diis (error)   =   .1582827E-02

 cycle #   34, energy =   -93.3914900928      |delta E|      =   .6601303E-02
                                              max |delta P|  =   .3530264E-01
                                              diis (error)   =   .1179697E-02

 cycle #   35, energy =   -93.3984846318      |delta E|      =   .6994539E-02
                                              max |delta P|  =   .2000901E-01
                                              diis (error)   =   .9006590E-03

 cycle #   36, energy =   -93.3980899278      |delta E|      =   .3947040E-03
                                              max |delta P|  =   .7986135E-02
                                              diis (error)   =   .2410021E-03

 cycle #   37, energy =   -93.3982006852      |delta E|      =   .1107574E-03
                                              max |delta P|  =   .9479784E-02
                                              diis (error)   =   .6532989E-03

 cycle #   38, energy =   -93.3967496037      |delta E|      =   .1451082E-02
                                              max |delta P|  =   .1353637E-01
                                              diis (error)   =   .5545135E-03

 cycle #   39, energy =   -93.3893830390      |delta E|      =   .7366565E-02
                                              max |delta P|  =   .4359329E-01
                                              diis (error)   =   .2111886E-02

 cycle #   40, energy =   -93.3784071311      |delta E|      =   .1097591E-01
                                              max |delta P|  =   .6874133E-01
                                              diis (error)   =   .4539834E-02

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

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

           gives :         total energy =      -93.3829996825


 gradient :

     h   
     c           1    .0307165
     n           2    .0551558        1   -.0347271

   | gradient |    =   .4019981E-01
 maximum component =   .5515584E-01

 | displacement |  =   .1025752E-01 angstrom/atom
 maximum component =   .6426544E-01 angstrom





 geometry #    3

 z-matrix :

     h                                                        0   0   0
     c         1.1911707                                      1   0   0
     n         1.2047073        86.3396                       2   1   0

 cartesian coordinates :

     h         .0000000    .0000000    .0000000
     c        1.1911707    .0000000    .0000000
     n        1.1142591   1.2022496    .0000000


 cycle #    1, energy =   -93.3352531060      |delta E|      =   .9333525E+02
                                              max |delta P|  =   .0000000E+00
                                              diis (error)   =   .0000000E+00

 cycle #    2, energy =   -93.3364333179      |delta E|      =   .1180212E-02
                                              max |delta P|  =   .3898228E-01
                                              diis (error)   =   .0000000E+00

 cycle #    3, energy =   -93.3628160125      |delta E|      =   .2638269E-01
                                              max |delta P|  =   .2531845E-01
                                              diis (error)   =   .7945951E-03

 cycle #    4, energy =   -93.3973335511      |delta E|      =   .3451754E-01
                                              max |delta P|  =   .1105237E-01
                                              diis (error)   =   .2815279E-03

 cycle #    5, energy =   -93.3974382171      |delta E|      =   .1046660E-03
                                              max |delta P|  =   .4620919E-02
                                              diis (error)   =   .2328517E-03

 cycle #    6, energy =   -93.3974678071      |delta E|      =   .2959004E-04
                                              max |delta P|  =   .4204951E-02
                                              diis (error)   =   .1349376E-03

 cycle #    7, energy =   -93.3972656939      |delta E|      =   .2021132E-03
                                              max |delta P|  =   .5375461E-02
                                              diis (error)   =   .1092704E-03

 cycle #    8, energy =   -93.3975352911      |delta E|      =   .2695972E-03
                                              max |delta P|  =   .2225773E-02
                                              diis (error)   =   .3357617E-03

 cycle #    9, energy =   -93.3975281407      |delta E|      =   .7150332E-05
                                              max |delta P|  =   .2336602E-02
                                              diis (error)   =   .3778328E-04

 cycle #   10, energy =   -93.3975665624      |delta E|      =   .3842166E-04
                                              max |delta P|  =   .1061879E-02
                                              diis (error)   =   .4268266E-04

 cycle #   11, energy =   -93.3975689662      |delta E|      =   .2403823E-05
                                              max |delta P|  =   .3677741E-03
                                              diis (error)   =   .3036450E-05

 cycle #   12, energy =   -93.3975695011      |delta E|      =   .5348636E-06
                                              max |delta P|  =   .1210247E-03
                                              diis (error)   =   .6758676E-07

 cycle #   13, energy =   -93.3975693181      |delta E|      =   .1829662E-06
                                              max |delta P|  =   .7127136E-04
                                              diis (error)   =   .1456348E-06

 cycle #   14, energy =   -93.3975693166      |delta E|      =   .1555492E-08
                                              max |delta P|  =   .5045402E-05
                                              diis (error)   =   .9668781E-10

 cycle #   15, energy =   -93.3975693145      |delta E|      =   .2074131E-08
                                              max |delta P|  =   .2660639E-06
                                              diis (error)   =   .1049386E-11

 cycle #   16, energy =   -93.3975693144      |delta E|      =   .3856826E-10
                                              max |delta P|  =   .5717077E-07
                                              diis (error)   =   .2446933E-13

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

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

           gives :         total energy =      -93.3903561357


 gradient :

     h   
     c           1    .0224395
     n           2    .0219410        1   -.0412417

   | gradient |    =   .2854073E-01
 maximum component =   .4124169E-01

 | displacement |  =   .9326564E-02 angstrom/atom
 maximum component =   .3653925E-01 angstrom





 geometry #    4

 z-matrix :

     h                                                        0   0   0
     c         1.2176296                                      1   0   0
     n         1.2311661        83.4748                       2   1   0

 cartesian coordinates :

     h         .0000000    .0000000    .0000000
     c        1.2176296    .0000000    .0000000
     n        1.0777199   1.2231906    .0000000


 cycle #    1, energy =   -93.5943008254      |delta E|      =   .9359430E+02
                                              max |delta P|  =   .0000000E+00
                                              diis (error)   =   .0000000E+00

 cycle #    2, energy =   -93.5473750007      |delta E|      =   .4692582E-01
                                              max |delta P|  =   .2725616E-01
                                              diis (error)   =   .0000000E+00

 cycle #    3, energy =   -93.4835068166      |delta E|      =   .6386818E-01
                                              max |delta P|  =   .4450157E-01
                                              diis (error)   =   .2262821E-02

 cycle #    4, energy =   -93.4501214770      |delta E|      =   .3338534E-01
                                              max |delta P|  =   .3265503E-01
                                              diis (error)   =   .1283247E-02

 cycle #    5, energy =   -93.3901926657      |delta E|      =   .5992881E-01
                                              max |delta P|  =   .2390218E-01
                                              diis (error)   =   .8436238E-03

 cycle #    6, energy =   -93.3621132652      |delta E|      =   .2807940E-01
                                              max |delta P|  =   .4919617E-01
                                              diis (error)   =   .2503461E-02

 cycle #    7, energy =   -93.3858103236      |delta E|      =   .2369706E-01
                                              max |delta P|  =   .6947979E-01
                                              diis (error)   =   .5561688E-02

 cycle #    8, energy =   -93.3771071038      |delta E|      =   .8703220E-02
                                              max |delta P|  =   .5529784E-01
                                              diis (error)   =   .3611486E-02

 cycle #    9, energy =   -93.3909002042      |delta E|      =   .1379310E-01
                                              max |delta P|  =   .4566011E-01
                                              diis (error)   =   .2425307E-02

 cycle #   10, energy =   -93.3841048483      |delta E|      =   .6795356E-02
                                              max |delta P|  =   .3680418E-01
                                              diis (error)   =   .1602891E-02

 cycle #   11, energy =   -93.3926851249      |delta E|      =   .8580277E-02
                                              max |delta P|  =   .3043697E-01
                                              diis (error)   =   .1081432E-02

 cycle #   12, energy =   -93.3924712628      |delta E|      =   .2138621E-03
                                              max |delta P|  =   .1382889E-01
                                              diis (error)   =   .7210984E-03

 cycle #   13, energy =   -93.3924683180      |delta E|      =   .2944804E-05
                                              max |delta P|  =   .9554245E-03
                                              diis (error)   =   .1166574E-05

 cycle #   14, energy =   -93.3924736668      |delta E|      =   .5348726E-05
                                              max |delta P|  =   .4934525E-03
                                              diis (error)   =   .6852616E-05

 cycle #   15, energy =   -93.3924733204      |delta E|      =   .3463859E-06
                                              max |delta P|  =   .1757464E-03
                                              diis (error)   =   .1046704E-06

 cycle #   16, energy =   -93.3924735287      |delta E|      =   .2083450E-06
                                              max |delta P|  =   .6948932E-04
                                              diis (error)   =   .3569383E-07

 cycle #   17, energy =   -93.3924735032      |delta E|      =   .2555069E-07
                                              max |delta P|  =   .8899657E-05
                                              diis (error)   =   .6926814E-09

 cycle #   18, energy =   -93.3924735009      |delta E|      =   .2267996E-08
                                              max |delta P|  =   .1480071E-05
                                              diis (error)   =   .1458409E-10

 cycle #   19, energy =   -93.3924735024      |delta E|      =   .1529429E-08
                                              max |delta P|  =   .5250754E-06
                                              diis (error)   =   .6028317E-11

 cycle #   20, energy =   -93.3924735027      |delta E|      =   .2609113E-09
                                              max |delta P|  =   .5367113E-07
                                              diis (error)   =   .9088845E-14

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

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

           gives :         total energy =      -93.3851632466


 gradient :

     h   
     c           1    .0283667
     n           2    .0622725        1   -.0304675

   | gradient |    =   .4036890E-01
 maximum component =   .6227246E-01

 | displacement |  =   .9954480E-02 angstrom/atom
 maximum component =   .3261558E-01 angstrom





 geometry #    5

 z-matrix :

     h                                                        0   0   0
     c         1.2440884                                      1   0   0
     n         1.2067445        80.6100                       2   1   0

 cartesian coordinates :

     h         .0000000    .0000000    .0000000
     c        1.2440884    .0000000    .0000000
     n        1.0472040   1.1905750    .0000000


 cycle #    1, energy =   -93.2599512728      |delta E|      =   .9325995E+02
                                              max |delta P|  =   .0000000E+00
                                              diis (error)   =   .0000000E+00

 cycle #    2, energy =   -93.3050391718      |delta E|      =   .4508790E-01
                                              max |delta P|  =   .2572754E-01
                                              diis (error)   =   .0000000E+00

 cycle #    3, energy =   -93.3266259034      |delta E|      =   .2158673E-01
                                              max |delta P|  =   .2592035E-01
                                              diis (error)   =   .7166287E-03

 cycle #    4, energy =   -93.3887360441      |delta E|      =   .6211014E-01
                                              max |delta P|  =   .9662914E-02
                                              diis (error)   =   .2405309E-03

 cycle #    5, energy =   -93.3887423185      |delta E|      =   .6274399E-05
                                              max |delta P|  =   .7277686E-02
                                              diis (error)   =   .2328079E-03

 cycle #    6, energy =   -93.3889488617      |delta E|      =   .2065433E-03
                                              max |delta P|  =   .3654011E-02
                                              diis (error)   =   .2647777E-03

 cycle #    7, energy =   -93.3881879941      |delta E|      =   .7608676E-03
                                              max |delta P|  =   .6602920E-02
                                              diis (error)   =   .2280396E-04

 cycle #    8, energy =   -93.3884730564      |delta E|      =   .2850622E-03
                                              max |delta P|  =   .1059303E-02
                                              diis (error)   =   .8619739E-03

 cycle #    9, energy =   -93.3883124800      |delta E|      =   .1605763E-03
                                              max |delta P|  =   .7631743E-03
                                              diis (error)   =   .5463412E-03

 cycle #   10, energy =   -93.3883401658      |delta E|      =   .2768575E-04
                                              max |delta P|  =   .1264605E-03
                                              diis (error)   =   .7206830E-03

 cycle #   11, energy =   -93.3889050208      |delta E|      =   .5648550E-03
                                              max |delta P|  =   .3306645E-02
                                              diis (error)   =   .6903483E-03

 cycle #   12, energy =   -93.3888599211      |delta E|      =   .4509969E-04
                                              max |delta P|  =   .3172549E-02
                                              diis (error)   =   .6344912E-04

 cycle #   13, energy =   -93.3888856907      |delta E|      =   .2576957E-04
                                              max |delta P|  =   .2532601E-03
                                              diis (error)   =   .1106311E-03

 cycle #   14, energy =   -93.3889563237      |delta E|      =   .7063302E-04
                                              max |delta P|  =   .1203502E-02
                                              diis (error)   =   .8294875E-04

 cycle #   15, energy =   -93.3889377892      |delta E|      =   .1853454E-04
                                              max |delta P|  =   .2586499E-02
                                              diis (error)   =   .7965970E-05

 cycle #   16, energy =   -93.3889690285      |delta E|      =   .3123936E-04
                                              max |delta P|  =   .1329773E-02
                                              diis (error)   =   .3473374E-04

 cycle #   17, energy =   -93.3889669563      |delta E|      =   .2072220E-05
                                              max |delta P|  =   .4314816E-03
                                              diis (error)   =   .1003989E-05

 cycle #   18, energy =   -93.3889687557      |delta E|      =   .1799423E-05
                                              max |delta P|  =   .2114844E-03
                                              diis (error)   =   .1345952E-05

 cycle #   19, energy =   -93.3889687056      |delta E|      =   .5015447E-07
                                              max |delta P|  =   .4375212E-04
                                              diis (error)   =   .8371244E-08

 cycle #   20, energy =   -93.3889687196      |delta E|      =   .1404432E-07
                                              max |delta P|  =   .1756297E-04
                                              diis (error)   =   .3500593E-08

 cycle #   21, energy =   -93.3889687228      |delta E|      =   .3182862E-08
                                              max |delta P|  =   .1393785E-05
                                              diis (error)   =   .3830601E-10

 cycle #   22, energy =   -93.3889687227      |delta E|      =   .1260219E-09
                                              max |delta P|  =   .2489120E-07
                                              diis (error)   =   .1907793E-14

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

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

           gives :         total energy =      -93.3842564768


 gradient :

     h   
     c           1    .0331478
     n           2    .0214351        1   -.0217479

   | gradient |    =   .2544358E-01
 maximum component =   .3314778E-01

 | displacement |  =   .8371198E-02 angstrom/atom
 maximum component =   .6323429E-01 angstrom





 geometry #    6

 z-matrix :

     h                                                        0   0   0
     c         1.2406827                                      1   0   0
     n         1.2094331        77.7452                       2   1   0

 cartesian coordinates :

     h         .0000000    .0000000    .0000000
     c        1.2406827    .0000000    .0000000
     n         .9839697   1.1818743    .0000000


 cycle #    1, energy =   -93.4616703573      |delta E|      =   .9346167E+02
                                              max |delta P|  =   .0000000E+00
                                              diis (error)   =   .0000000E+00

 cycle #    2, energy =   -93.4386588730      |delta E|      =   .2301148E-01
                                              max |delta P|  =   .2490281E-01
                                              diis (error)   =   .0000000E+00

 cycle #    3, energy =   -93.4178745560      |delta E|      =   .2078432E-01
                                              max |delta P|  =   .1980744E-01
                                              diis (error)   =   .4986783E-03

 cycle #    4, energy =   -93.3863604098      |delta E|      =   .3151415E-01
                                              max |delta P|  =   .7104775E-02
                                              diis (error)   =   .5635134E-04

 cycle #    5, energy =   -93.3864114031      |delta E|      =   .5099331E-04
                                              max |delta P|  =   .2573520E-02
                                              diis (error)   =   .9494336E-04

 cycle #    6, energy =   -93.3864373728      |delta E|      =   .2596962E-04
                                              max |delta P|  =   .2811869E-02
                                              diis (error)   =   .4326568E-04

 cycle #    7, energy =   -93.3864014293      |delta E|      =   .3594350E-04
                                              max |delta P|  =   .2060168E-02
                                              diis (error)   =   .1477572E-04

 cycle #    8, energy =   -93.3864443725      |delta E|      =   .4294322E-04
                                              max |delta P|  =   .1743803E-02
                                              diis (error)   =   .5344424E-04

 cycle #    9, energy =   -93.3864377806      |delta E|      =   .6591919E-05
                                              max |delta P|  =   .1067600E-02
                                              diis (error)   =   .5154765E-05

 cycle #   10, energy =   -93.3864471486      |delta E|      =   .9368050E-05
                                              max |delta P|  =   .4070197E-03
                                              diis (error)   =   .1232900E-04

 cycle #   11, energy =   -93.3864460442      |delta E|      =   .1104414E-05
                                              max |delta P|  =   .1331724E-03
                                              diis (error)   =   .2508538E-05

 cycle #   12, energy =   -93.3864479569      |delta E|      =   .1912700E-05
                                              max |delta P|  =   .4684414E-03
                                              diis (error)   =   .2869007E-05

 cycle #   13, energy =   -93.3864379769      |delta E|      =   .9979975E-05
                                              max |delta P|  =   .8047773E-03
                                              diis (error)   =   .7504355E-06

 cycle #   14, energy =   -93.3864468146      |delta E|      =   .8837689E-05
                                              max |delta P|  =   .3712190E-03
                                              diis (error)   =   .1213159E-04

 cycle #   15, energy =   -93.3864476132      |delta E|      =   .7986384E-06
                                              max |delta P|  =   .6691179E-04
                                              diis (error)   =   .2165294E-05

 cycle #   16, energy =   -93.3864469588      |delta E|      =   .6544006E-06
                                              max |delta P|  =   .4632942E-03
                                              diis (error)   =   .1278339E-05

 cycle #   17, energy =   -93.3864485950      |delta E|      =   .1636169E-05
                                              max |delta P|  =   .1822952E-03
                                              diis (error)   =   .1952796E-05

 cycle #   18, energy =   -93.3864484623      |delta E|      =   .1326888E-06
                                              max |delta P|  =   .1692594E-03
                                              diis (error)   =   .1607390E-06

 cycle #   19, energy =   -93.3864486772      |delta E|      =   .2148493E-06
                                              max |delta P|  =   .1388745E-03
                                              diis (error)   =   .2848006E-06

 cycle #   20, energy =   -93.3864478838      |delta E|      =   .7933716E-06
                                              max |delta P|  =   .2219874E-03
                                              diis (error)   =   .5284896E-07

 cycle #   21, energy =   -93.3864479408      |delta E|      =   .5703818E-07
                                              max |delta P|  =   .6088903E-05
                                              diis (error)   =   .9624802E-06

 cycle #   22, energy =   -93.3864487331      |delta E|      =   .7922913E-06
                                              max |delta P|  =   .1740497E-03
                                              diis (error)   =   .8984120E-06

 cycle #   23, energy =   -93.3864487312      |delta E|      =   .1957432E-08
                                              max |delta P|  =   .1403175E-05
                                              diis (error)   =   .5851772E-11

 cycle #   24, energy =   -93.3864487304      |delta E|      =   .7360512E-09
                                              max |delta P|  =   .1081911E-05
                                              diis (error)   =   .3132038E-10

 cycle #   25, energy =   -93.3864487310      |delta E|      =   .5071001E-09
                                              max |delta P|  =   .1081100E-06
                                              diis (error)   =   .3349883E-13

 cycle #   26, energy =   -93.3864487308      |delta E|      =   .1170264E-09
                                              max |delta P|  =   .4155619E-07
                                              diis (error)   =   .1559633E-13

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

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

           gives :         total energy =      -93.3834731514


 gradient :

     h   
     c           1    .0276880
     n           2    .0245951        1   -.0145609

   | gradient |    =   .2228133E-01
 maximum component =   .2768796E-01

 | displacement |  =   .1485051E-01 angstrom/atom
 maximum component =   .8236340E-01 angstrom





 geometry #    7

 z-matrix :

     h                                                        0   0   0
     c         1.2142238                                      1   0   0
     n         1.1985307        74.8804                       2   1   0

 cartesian coordinates :

     h         .0000000    .0000000    .0000000
     c        1.2142238    .0000000    .0000000
     n         .9016063   1.1570419    .0000000


 cycle #    1, energy =   -93.3885724682      |delta E|      =   .9338857E+02
                                              max |delta P|  =   .0000000E+00
                                              diis (error)   =   .0000000E+00

 cycle #    2, energy =   -93.3777771222      |delta E|      =   .1079535E-01
                                              max |delta P|  =   .2712274E-01
                                              diis (error)   =   .0000000E+00

 cycle #    3, energy =   -93.3762968560      |delta E|      =   .1480266E-02
                                              max |delta P|  =   .2253216E-01
                                              diis (error)   =   .6568351E-03

 cycle #    4, energy =   -93.3845088349      |delta E|      =   .8211979E-02
                                              max |delta P|  =   .7111397E-02
                                              diis (error)   =   .9965485E-04

 cycle #    5, energy =   -93.3846076813      |delta E|      =   .9884637E-04
                                              max |delta P|  =   .5742990E-02
                                              diis (error)   =   .1325313E-03

 cycle #    6, energy =   -93.3846699197      |delta E|      =   .6223842E-04
                                              max |delta P|  =   .2668810E-02
                                              diis (error)   =   .4069801E-04

 cycle #    7, energy =   -93.3847217436      |delta E|      =   .5182386E-04
                                              max |delta P|  =   .1220208E-02
                                              diis (error)   =   .5987777E-04

 cycle #    8, energy =   -93.3847150836      |delta E|      =   .6659936E-05
                                              max |delta P|  =   .9931238E-03
                                              diis (error)   =   .2130514E-05

 cycle #    9, energy =   -93.3847220680      |delta E|      =   .6984364E-05
                                              max |delta P|  =   .5163103E-03
                                              diis (error)   =   .7745675E-05

 cycle #   10, energy =   -93.3847226030      |delta E|      =   .5350365E-06
                                              max |delta P|  =   .2934871E-03
                                              diis (error)   =   .1304012E-06

 cycle #   11, energy =   -93.3847225722      |delta E|      =   .3087484E-07
                                              max |delta P|  =   .2357012E-03
                                              diis (error)   =   .5054115E-06

 cycle #   12, energy =   -93.3847226787      |delta E|      =   .1065105E-06
                                              max |delta P|  =   .1090883E-03
                                              diis (error)   =   .2425232E-06

 cycle #   13, energy =   -93.3847226937      |delta E|      =   .1501179E-07
                                              max |delta P|  =   .1246868E-04
                                              diis (error)   =   .4423287E-08

 cycle #   14, energy =   -93.3847226867      |delta E|      =   .6955005E-08
                                              max |delta P|  =   .4015698E-05
                                              diis (error)   =   .1322631E-09

 cycle #   15, energy =   -93.3847226869      |delta E|      =   .1883933E-09
                                              max |delta P|  =   .2620586E-06
                                              diis (error)   =   .8061202E-12

 cycle #   16, energy =   -93.3847226872      |delta E|      =   .2510490E-09
                                              max |delta P|  =   .6166500E-07
                                              diis (error)   =   .3762549E-13

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

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

           gives :         total energy =      -93.3841414161


 gradient :

     h   
     c           1    .0134816
     n           2    .0038967        1   -.0128182

   | gradient |    =   .1006549E-01
 maximum component =   .1348157E-01

 | displacement |  =   .1008097E-01 angstrom/atom
 maximum component =   .6703721E-01 angstrom





 geometry #    8

 z-matrix :

     h                                                        0   0   0
     c         1.2053539                                      1   0   0
     n         1.2008949        72.0157                       2   1   0

 cartesian coordinates :

     h         .0000000    .0000000    .0000000
     c        1.2053539    .0000000    .0000000
     n         .8345691   1.1422203    .0000000


 cycle #    1, energy =   -93.4601577761      |delta E|      =   .9346016E+02
                                              max |delta P|  =   .0000000E+00
                                              diis (error)   =   .0000000E+00

 cycle #    2, energy =   -93.4331357768      |delta E|      =   .2702200E-01
                                              max |delta P|  =   .2220605E-01
                                              diis (error)   =   .0000000E+00

 cycle #    3, energy =   -93.4130903860      |delta E|      =   .2004539E-01
                                              max |delta P|  =   .2034257E-01
                                              diis (error)   =   .5584192E-03

 cycle #    4, energy =   -93.3821632124      |delta E|      =   .3092717E-01
                                              max |delta P|  =   .6312660E-02
                                              diis (error)   =   .5445142E-04

 cycle #    5, energy =   -93.3822247257      |delta E|      =   .6151325E-04
                                              max |delta P|  =   .1817292E-02
                                              diis (error)   =   .7436330E-04

 cycle #    6, energy =   -93.3822327654      |delta E|      =   .8039684E-05
                                              max |delta P|  =   .3016106E-02
                                              diis (error)   =   .1767644E-04

 cycle #    7, energy =   -93.3822347569      |delta E|      =   .1991464E-05
                                              max |delta P|  =   .1435438E-02
                                              diis (error)   =   .8174286E-05

 cycle #    8, energy =   -93.3822384133      |delta E|      =   .3656408E-05
                                              max |delta P|  =   .1027263E-02
                                              diis (error)   =   .1047527E-04

 cycle #    9, energy =   -93.3822386536      |delta E|      =   .2403584E-06
                                              max |delta P|  =   .7505937E-03
                                              diis (error)   =   .4082423E-05

 cycle #   10, energy =   -93.3822396958      |delta E|      =   .1042147E-05
                                              max |delta P|  =   .8524686E-03
                                              diis (error)   =   .1839783E-05

 cycle #   11, energy =   -93.3822417291      |delta E|      =   .2033376E-05
                                              max |delta P|  =   .2993717E-03
                                              diis (error)   =   .2763191E-05

 cycle #   12, energy =   -93.3822419983      |delta E|      =   .2691398E-06
                                              max |delta P|  =   .2383495E-03
                                              diis (error)   =   .5504055E-06

 cycle #   13, energy =   -93.3822417991      |delta E|      =   .1991332E-06
                                              max |delta P|  =   .1259419E-03
                                              diis (error)   =   .1274499E-06

 cycle #   14, energy =   -93.3822419719      |delta E|      =   .1727856E-06
                                              max |delta P|  =   .5922441E-04
                                              diis (error)   =   .3122046E-07

 cycle #   15, energy =   -93.3822419763      |delta E|      =   .4381889E-08
                                              max |delta P|  =   .2749928E-05
                                              diis (error)   =   .7276822E-10

 cycle #   16, energy =   -93.3822419758      |delta E|      =   .5614140E-09
                                              max |delta P|  =   .5569963E-06
                                              diis (error)   =   .2388276E-11

 cycle #   17, energy =   -93.3822419757      |delta E|      =   .7560175E-11
                                              max |delta P|  =   .4753965E-07
                                              diis (error)   =   .8762260E-14

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

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

           gives :         total energy =      -93.3837960555


 gradient :

     h   
     c           1    .0041009
     n           2    .0065964        1   -.0076505

   | gradient |    =   .6115947E-02
 maximum component =   .7650535E-02

 | displacement |  =   .8713122E-02 angstrom/atom
 maximum component =   .5152897E-01 angstrom





 geometry #    9

 z-matrix :

     h                                                        0   0   0
     c         1.2093199                                      1   0   0
     n         1.1977231        69.1509                       2   1   0

 cartesian coordinates :

     h         .0000000    .0000000    .0000000
     c        1.2093199    .0000000    .0000000
     n         .7830401   1.1192972    .0000000


 cycle #    1, energy =   -93.4013450954      |delta E|      =   .9340135E+02
                                              max |delta P|  =   .0000000E+00
                                              diis (error)   =   .0000000E+00

 cycle #    2, energy =   -93.3937463513      |delta E|      =   .7598744E-02
                                              max |delta P|  =   .2165483E-01
                                              diis (error)   =   .0000000E+00

 cycle #    3, energy =   -93.3865674153      |delta E|      =   .7178936E-02
                                              max |delta P|  =   .1743118E-01
                                              diis (error)   =   .5207746E-03

 cycle #    4, energy =   -93.3800271139      |delta E|      =   .6540301E-02
                                              max |delta P|  =   .4972588E-02
                                              diis (error)   =   .3977492E-04

 cycle #    5, energy =   -93.3800776827      |delta E|      =   .5056878E-04
                                              max |delta P|  =   .1772479E-02
                                              diis (error)   =   .5279486E-04

 cycle #    6, energy =   -93.3800702074      |delta E|      =   .7475285E-05
                                              max |delta P|  =   .2147381E-02
                                              diis (error)   =   .5966842E-05

 cycle #    7, energy =   -93.3800828213      |delta E|      =   .1261394E-04
                                              max |delta P|  =   .9090999E-03
                                              diis (error)   =   .1342694E-04

 cycle #    8, energy =   -93.3800820064      |delta E|      =   .8149033E-06
                                              max |delta P|  =   .4344489E-03
                                              diis (error)   =   .1206704E-05

 cycle #    9, energy =   -93.3800830020      |delta E|      =   .9955874E-06
                                              max |delta P|  =   .3812937E-03
                                              diis (error)   =   .1250189E-05

 cycle #   10, energy =   -93.3800829248      |delta E|      =   .7725005E-07
                                              max |delta P|  =   .2579882E-03
                                              diis (error)   =   .7465068E-06

 cycle #   11, energy =   -93.3800833557      |delta E|      =   .4309566E-06
                                              max |delta P|  =   .1581838E-03
                                              diis (error)   =   .2060374E-06

 cycle #   12, energy =   -93.3800832349      |delta E|      =   .1208566E-06
                                              max |delta P|  =   .8457907E-04
                                              diis (error)   =   .9619943E-07

 cycle #   13, energy =   -93.3800832438      |delta E|      =   .8982738E-08
                                              max |delta P|  =   .5782033E-05
                                              diis (error)   =   .1094066E-09

 cycle #   14, energy =   -93.3800832381      |delta E|      =   .5758494E-08
                                              max |delta P|  =   .2635008E-05
                                              diis (error)   =   .3502445E-10

 cycle #   15, energy =   -93.3800832401      |delta E|      =   .1983082E-08
                                              max |delta P|  =   .6613957E-06
                                              diis (error)   =   .4889331E-11

 cycle #   16, energy =   -93.3800832401      |delta E|      =   .1278977E-10
                                              max |delta P|  =   .2081014E-07
                                              diis (error)   =   .1537486E-14

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

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

           gives :         total energy =      -93.3836404413


 gradient :

     h   
     c           1   -.0009844
     n           2   -.0010378        1   -.0005701

   | gradient |    =   .8640914E-03
 maximum component =   .1037773E-02

 | displacement |  =   .5880426E-03 angstrom/atom
 maximum component =   .2379711E-02 angstrom





 geometry #   10

 z-matrix :

     h                                                        0   0   0
     c         1.2115193                                      1   0   0
     n         1.1983255        69.1711                       2   1   0

 cartesian coordinates :

     h         .0000000    .0000000    .0000000
     c        1.2115193    .0000000    .0000000
     n         .7854198   1.1200104    .0000000


 cycle #    1, energy =   -93.3832186969      |delta E|      =   .9338322E+02
                                              max |delta P|  =   .0000000E+00
                                              diis (error)   =   .0000000E+00

 cycle #    2, energy =   -93.3829730819      |delta E|      =   .2456150E-03
                                              max |delta P|  =   .8287207E-03
                                              diis (error)   =   .0000000E+00

 cycle #    3, energy =   -93.3820047239      |delta E|      =   .9683580E-03
                                              max |delta P|  =   .9967446E-03
                                              diis (error)   =   .1155109E-05

 cycle #    4, energy =   -93.3801053120      |delta E|      =   .1899412E-02
                                              max |delta P|  =   .3411847E-03
                                              diis (error)   =   .3106475E-06

 cycle #    5, energy =   -93.3801052710      |delta E|      =   .4103762E-07
                                              max |delta P|  =   .1947006E-03
                                              diis (error)   =   .9147920E-07

 cycle #    6, energy =   -93.3801051209      |delta E|      =   .1500445E-06
                                              max |delta P|  =   .1068468E-03
                                              diis (error)   =   .1216133E-06

 cycle #    7, energy =   -93.3801051733      |delta E|      =   .5238428E-07
                                              max |delta P|  =   .2865328E-04
                                              diis (error)   =   .1793850E-07

 cycle #    8, energy =   -93.3801051630      |delta E|      =   .1035974E-07
                                              max |delta P|  =   .3103192E-05
                                              diis (error)   =   .2175662E-09

 cycle #    9, energy =   -93.3801051628      |delta E|      =   .1510898E-09
                                              max |delta P|  =   .8188499E-06
                                              diis (error)   =   .3087341E-11

 cycle #   10, energy =   -93.3801051637      |delta E|      =   .8926975E-09
                                              max |delta P|  =   .1687516E-06
                                              diis (error)   =   .1435843E-12

 cycle #   11, energy =   -93.3801051636      |delta E|      =   .9703172E-10
                                              max |delta P|  =   .6819093E-07
                                              diis (error)   =   .2279721E-13

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

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

           gives :         total energy =      -93.3836427330


 gradient :

     h   
     c           1   -.0000424
     n           2    .0000890        1    .0000223

   | gradient |    =   .5124322E-04
 maximum component =   .8904253E-04

 | displacement |  =   .4192593E-04 angstrom/atom
 maximum component =   .3034463E-03 angstrom





 geometry #   11

 z-matrix :

     h                                                        0   0   0
     c         1.2115589                                      1   0   0
     n         1.1982638        69.1834                       2   1   0

 cartesian coordinates :

     h         .0000000    .0000000    .0000000
     c        1.2115589    .0000000    .0000000
     n         .7857233   1.1200447    .0000000


 cycle #    1, energy =   -93.3792980102      |delta E|      =   .9337930E+02
                                              max |delta P|  =   .0000000E+00
                                              diis (error)   =   .0000000E+00

 cycle #    2, energy =   -93.3795944135      |delta E|      =   .2964033E-03
                                              max |delta P|  =   .8606669E-04
                                              diis (error)   =   .0000000E+00

 cycle #    3, energy =   -93.3797660286      |delta E|      =   .1716152E-03
                                              max |delta P|  =   .1195307E-03
                                              diis (error)   =   .1833397E-07

 cycle #    4, energy =   -93.3801112683      |delta E|      =   .3452397E-03
                                              max |delta P|  =   .4340644E-04
                                              diis (error)   =   .3064940E-08

 cycle #    5, energy =   -93.3801112968      |delta E|      =   .2846890E-07
                                              max |delta P|  =   .3556081E-04
                                              diis (error)   =   .2344091E-08

 cycle #    6, energy =   -93.3801112678      |delta E|      =   .2901358E-07
                                              max |delta P|  =   .4270974E-04
                                              diis (error)   =   .6255905E-08

 cycle #    7, energy =   -93.3801112994      |delta E|      =   .3155488E-07
                                              max |delta P|  =   .3890179E-04
                                              diis (error)   =   .4565346E-08

 cycle #    8, energy =   -93.3801112889      |delta E|      =   .1043585E-07
                                              max |delta P|  =   .1892024E-04
                                              diis (error)   =   .4137428E-08

 cycle #    9, energy =   -93.3801112891      |delta E|      =   .1400196E-09
                                              max |delta P|  =   .7777907E-07
                                              diis (error)   =   .4726066E-13

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

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

           gives :         total energy =      -93.3836422993


 gradient :

     h   
     c           1    .0000046
     n           2   -.0000178        1    .0000038

   | gradient |    =   .8738636E-05
 maximum component =   .1777394E-04

 | displacement |  =   .4011086E-05 angstrom/atom
 maximum component =   .1288085E-04 angstrom


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

 distance matrix in angstroms : 

                1 h        2 c        3 n   

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


 number of points used to fit esp =   1408

 the esp fitted charge on atom #   1 =   .25927
 the esp fitted charge on atom #   2 =  -.14947
 the esp fitted charge on atom #   3 =  -.10980


 dipole moment from point charges =    1.4135 debyes


 kohn-sham orbitals : 

 spin alpha orbital #    1,  eigenvalue =   -383.04559 eV,  occupancy = 1.0000
 spin alpha orbital #    2,  eigenvalue =   -271.39146 eV,  occupancy = 1.0000
 spin alpha orbital #    3,  eigenvalue =    -24.93721 eV,  occupancy = 1.0000
 spin alpha orbital #    4,  eigenvalue =    -13.13993 eV,  occupancy = 1.0000
 spin alpha orbital #    5,  eigenvalue =    -11.26145 eV,  occupancy = 1.0000
 spin alpha orbital #    6,  eigenvalue =     -9.64136 eV,  occupancy = 1.0000
 spin alpha orbital #    7,  eigenvalue =     -8.16721 eV,  occupancy = 1.0000
 spin alpha orbital #    8,  eigenvalue =     -2.88007 eV,  occupancy =  .0000
 spin alpha orbital #    9,  eigenvalue =     -1.28492 eV,  occupancy =  .0000
 spin alpha orbital #   10,  eigenvalue =       .56433 eV,  occupancy =  .0000
 spin alpha orbital #   11,  eigenvalue =      3.78030 eV,  occupancy =  .0000
 spin alpha orbital #   12,  eigenvalue =      4.21467 eV,  occupancy =  .0000

 spin beta orbital #     1,  eigenvalue =   -383.04559 eV,  occupancy = 1.0000
 spin beta orbital #     2,  eigenvalue =   -271.39146 eV,  occupancy = 1.0000
 spin beta orbital #     3,  eigenvalue =    -24.93721 eV,  occupancy = 1.0000
 spin beta orbital #     4,  eigenvalue =    -13.13993 eV,  occupancy = 1.0000
 spin beta orbital #     5,  eigenvalue =    -11.26145 eV,  occupancy = 1.0000
 spin beta orbital #     6,  eigenvalue =     -9.64136 eV,  occupancy = 1.0000
 spin beta orbital #     7,  eigenvalue =     -8.16721 eV,  occupancy = 1.0000
 spin beta orbital #     8,  eigenvalue =     -2.88007 eV,  occupancy =  .0000
 spin beta orbital #     9,  eigenvalue =     -1.28492 eV,  occupancy =  .0000
 spin beta orbital #    10,  eigenvalue =       .56433 eV,  occupancy =  .0000
 spin beta orbital #    11,  eigenvalue =      3.78030 eV,  occupancy =  .0000
 spin beta orbital #    12,  eigenvalue =      4.21467 eV,  occupancy =  .0000




 dipole moment :                 atomic units               debyes

                      x-axis :     -.457684               -1.163326
                      y-axis :     -.207828                -.528251
                      z-axis :      .001980                 .005033

                      total  :      .502664                1.277655

