1
   Mn  3d3                 nconf=  1    z= 25    ncores= 5    nvales= 1    ion= 4    r(i)/x(i)=0.30278249      ca1=0.700

 tolstb=1.000   tolk-2=0.20000   tolend= 0.5E-08   thresh= 0.1E-11   kut= 0    exf=0.000   corrf=0.000      ca0= 0.500

0rcn mod 36  ihf1= 2        mesh= 641   idb= 641   rdb=1984.285   emx=   0.00   r(mesh)=1984.285     irel= 1     ib= 641
0hfr      energy = e(av)

 it  time   delta  idel kut itp  1s    2s    2p    3s    3p    3d
                                  2.    2.    6.    2.    6.    3.
  1  0.00  7.621219 178  0   1  0.400 0.000 0.000 0.000 0.000 0.000
  2  0.00  3.316471 199  0   1  0.400 0.000 0.000 0.000 0.000 0.000
  3  0.00  0.867500 223  0   1  0.500 0.000 0.000 0.000 0.000 0.000
  4  0.00  0.409720 226  0   2  0.500 0.500 0.500 0.500 0.500 0.500
  5  0.00 -0.085131 186  0   3  0.750 0.750 0.750 0.750 0.750 0.750
  6  0.00  1.038075 175 -1   2  0.500 0.500 0.500 0.500 0.500 0.500
  7  0.00  0.190605 182 -1   3  0.750 0.750 0.750 0.750 0.750 0.500
  8  0.00 -0.037571 163 -1   4  0.750 0.750 0.750 1.000 1.000 0.750
  9  0.00  0.033044 175 -1   5  1.000 1.000 1.000 1.000 1.000 1.000
 10  0.00 -0.019328 172 -1   6  1.000 1.000 1.000 0.667 0.667 1.000
 11  0.00  0.005707 172 -1   7  0.667 0.667 0.667 0.444 0.444 0.667
 12  0.00  0.000071 198 -1   8  0.667 0.667 0.667 0.444 0.444 0.667
 13  0.00 -0.000046 171 -1   9  0.444 1.000 1.000 0.667 0.667 1.000
 14  0.00 -0.000030 171 -1  10  0.667 1.000 1.000 1.000 1.000 1.000
 15  0.00  0.000024 172 -1  11  1.000 1.000 1.000 1.000 0.667 1.000
 16  0.00 -0.000008 172 -1  12  0.667 0.667 0.667 0.667 0.444 0.667
 17  0.00  0.000000 172 -1  13  0.667 0.667 0.667 0.667 0.444 0.667
 18  0.00  0.000000 169 -1  14  0.667 0.444 1.000 0.444 0.296 1.000
 19  0.00  0.000000 173 -1  15  0.444 0.667 1.000 0.444 0.444 1.000
 20  0.00  0.000000 173 -1  16  0.444 0.800 0.667 0.296 0.667 0.667
 21  0.00  0.000000 157 -1  17  0.296 0.800 0.800 0.444 0.800 0.800


0    t(run)=  0.00,     t(job)=   0.00 seconds
1Mn  3d3               nconf=  1      z= 25     ion= 4     kut=-1      exf=0.650     corrf=0.000   ca1=0.700   ca0=0.500



                           rscore(i)           rsvale(i)           rsatom(i)           pnl( 1s)            pnl( 2s) 
    r (a0)    nc          1         6         1         6         1         6         1         6         1         6


    0.0000     0       0.00000   1.71564   0.00000   0.00000   0.00000   1.71564  0.000000  0.880685  0.000000  0.268002
    0.0076     1       5.55148  10.20538   0.00000   0.00000   5.55148  10.20538  1.584361  2.148254  0.480144  0.646723
    0.0151     2      14.88812  19.14208   0.00000   0.00000  14.88812  19.14208  2.594576  2.941289  0.773767  0.866254
    0.0227     3      22.73092  25.56404   0.00001   0.00001  22.73092  25.56405  3.203528  3.394231  0.928497  0.964302
    0.0303     4      27.64385  29.80860   0.00003   0.00010  27.64388  29.80870  3.524526  3.640954  0.977054  0.945166
    0.0454     5      29.96531  28.92274   0.00027   0.00060  29.96557  28.92334  3.614852  3.492370  0.853394  0.718237
    0.0606     6      27.35837  25.76123   0.00119   0.00215  27.35955  25.76338  3.307659  3.085782  0.552925  0.368036
    0.0757     7      24.44008  23.55658   0.00363   0.00576  24.44371  23.56233  2.844913  2.598011  0.171979 -0.028615
    0.0908     8      23.16388  23.72575   0.00871   0.01775  23.17258  23.74351  2.354108  1.897488 -0.228573 -0.611586
    0.1211     9      25.55224  27.90503   0.03213   0.05315  25.58438  27.95818  1.500892  1.170642 -0.955846 -1.250733
    0.1514    10      30.16189  31.90528   0.08195   0.11942  30.24383  32.02470  0.903309  0.691216 -1.492529 -1.681886
    0.1817    11      32.91683  33.13540   0.16620   0.22264  33.08303  33.35805  0.525441  0.397332 -1.822083 -1.917848
    0.2119    12      32.60814  29.79484   0.28881   0.44934  32.89696  30.24418  0.299202  0.168092 -1.974573 -1.992901
    0.2725    13      25.60994  21.10476   0.64365   0.86496  26.25359  21.96972  0.093635  0.051844 -1.918326 -1.785192
    0.3331    14      17.00943  13.71523   1.10496   1.35473  18.11439  15.06996  0.028469  0.015450 -1.619865 -1.441419
    0.3936    15      11.34777   9.85828   1.60558   1.84958  12.95335  11.70786  0.008305  0.004432 -1.262913 -1.092742
    0.4542    16       9.10303   9.07512   2.07999   2.47980  11.18302  11.55492  0.002351  0.000653 -0.935840 -0.670027
    0.5753    17       9.94686  10.83400   2.77813   2.96717  12.72500  13.80117  0.000179  0.000049 -0.468322 -0.321829
    0.6964    18      11.31081  11.26828   3.05272   3.04861  14.36353  14.31690  0.000013  0.000004 -0.218549 -0.147228
    0.8175    19      10.76737   9.93562   2.97216   2.84111  13.73953  12.77674  0.000001  0.000000 -0.098687 -0.065972
    0.9386    20       8.90809   6.69584   2.67179   2.27198  11.57988   8.96781  0.000000  0.000000 -0.044053 -0.019548
    1.1809    21       4.70818   3.15451   1.85495   1.46795   6.56314   4.62246  0.000000  0.000000 -0.008433 -0.003542
    1.4231    22       2.03806   1.27996   1.13314   0.85692   3.17119   2.13688  0.000000  0.000000 -0.001461 -0.000595
    1.6653    23       0.78580   0.47352   0.63688   0.46630   1.42268   0.93981  0.000000  0.000000 -0.000240 -0.000096
    1.9075    24       0.28092   0.09520   0.33694   0.17006   0.61786   0.26526  0.000000  0.000000 -0.000038 -0.000006
    2.3920    25       0.03099   0.00978   0.08263   0.03889   0.11362   0.04867  0.000000  0.000000 -0.000001  0.000000
    2.8764    26       0.00300   0.00090   0.01782   0.00798   0.02083   0.00888  0.000000  0.000000  0.000000  0.000000
    3.3609    27       0.00026   0.00008   0.00350   0.00151   0.00377   0.00159  0.000000  0.000000  0.000000  0.000000
    3.8453    28       0.00002   0.00000   0.00064   0.00011   0.00066   0.00011  0.000000  0.000000  0.000000  0.000000
    4.8142    29       0.00000   0.00000   0.00002   0.00000   0.00002   0.00000  0.000000  0.000000  0.000000  0.000000
    5.7831    30       0.00000   0.00000   0.00000   0.00000   0.00000   0.00000  0.000000  0.000000  0.000000  0.000000
    6.7520    31       0.00000   0.00000   0.00000   0.00000   0.00000   0.00000  0.000000  0.000000  0.000000  0.000000
    7.7210    32       0.00000   0.00000   0.00000   0.00000   0.00000   0.00000  0.000000  0.000000  0.000000  0.000000
    9.6588    33       0.00000   0.00000   0.00000   0.00000   0.00000   0.00000  0.000000  0.000000  0.000000  0.000000
   11.5966    34       0.00000   0.00000   0.00000   0.00000   0.00000   0.00000  0.000000  0.000000  0.000000  0.000000
   13.5344    35       0.00000   0.00000   0.00000   0.00000   0.00000   0.00000  0.000000  0.000000  0.000000  0.000000
   15.4722    36       0.00000   0.00000   0.00000   0.00000   0.00000   0.00000  0.000000  0.000000  0.000000  0.000000
   19.3478    37       0.00000   0.00000   0.00000   0.00000   0.00000   0.00000  0.000000  0.000000  0.000000  0.000000
   23.2234    38       0.00000   0.00000   0.00000   0.00000   0.00000   0.00000  0.000000  0.000000  0.000000  0.000000
   27.0990    39       0.00000   0.00000   0.00000   0.00000   0.00000   0.00000  0.000000  0.000000  0.000000  0.000000
   30.9746    40       0.00000   0.00000   0.00000   0.00000   0.00000   0.00000  0.000000  0.000000  0.000000  0.000000
1Mn  3d3               nconf=  1      z= 25     ion= 4     kut=-1      exf=0.650     corrf=0.000   ca1=0.700   ca0=0.500



                           pnl( 2p)            pnl( 3s)            pnl( 3p)            pnl( 3d) 
    r (a0)    nc          1         6         1         6         1         6         1         6         1         6


    0.0000     0      0.000000  0.006684  0.000000  0.101160  0.000000  0.002493  0.000000  0.000008
    0.0076     1      0.025313  0.054109  0.181147  0.243802  0.009439  0.020169  0.000059  0.000194
    0.0151     2      0.091531  0.136211  0.291370  0.325711  0.034101  0.050714  0.000445  0.000842
    0.0227     3      0.186939  0.242634  0.348444  0.361003  0.069547  0.090182  0.001410  0.002171
    0.0303     4      0.302335  0.430433  0.364673  0.349838  0.112250  0.159388  0.003144  0.005782
    0.0454     5      0.565479  0.702958  0.311841  0.257103  0.208703  0.258399  0.009420  0.014116
    0.0606     6      0.839359  0.971987  0.190833  0.117255  0.307063  0.353594  0.019903  0.026789
    0.0757     7      1.098813  1.218350  0.039770 -0.038896  0.397149  0.437099  0.034765  0.043806
    0.0908     8      1.329549  1.524455 -0.116589 -0.262679  0.472993  0.531504  0.053877  0.076928
    0.1211     9      1.681103  1.800045 -0.389284 -0.491548  0.571529  0.593203  0.103495  0.133106
    0.1514    10      1.883635  1.935231 -0.567575 -0.617427  0.597483  0.585819  0.165273  0.199514
    0.1817    11      1.958661  1.957870 -0.642422 -0.644630  0.559932  0.521654  0.235373  0.272423
    0.2119    12      1.936696  1.847269 -0.626536 -0.540085  0.472825  0.350527  0.310276  0.387014
    0.2725    13      1.715214  1.559846 -0.403920 -0.236654  0.205913  0.049709  0.463194  0.536956
    0.3331    14      1.395368  1.231698 -0.053644  0.132954 -0.109403 -0.265058  0.606894  0.671995
    0.3936    15      1.075374  0.930367  0.314323  0.484251 -0.412627 -0.548874  0.731568  0.785192
    0.4542    16      0.798775  0.578049  0.638610  0.892248 -0.671754 -0.873707  0.832665  0.909175
    0.5753    17      0.410521  0.287597  1.069657  1.176892 -1.017244 -1.107582  0.962312  0.994514
    0.6964    18      0.199513  0.137455  1.225201  1.227197 -1.152838 -1.161862  1.008749  1.008070
    0.8175    19      0.094261  0.064450  1.194814  1.138382 -1.143053 -1.103794  0.995350  0.973159
    0.9386    20      0.043989  0.020380  1.066348  0.900365 -1.050270 -0.919354  0.943715  0.870244
    1.1809    21      0.009254  0.004119  0.732135  0.579398 -0.778405 -0.643296  0.786332  0.699512
    1.4231    22      0.001809  0.000787  0.449220  0.342738 -0.521926 -0.417336  0.614583  0.534453
    1.6653    23      0.000340  0.000146  0.258129  0.192337 -0.329782 -0.258046  0.460753  0.394249
    1.9075    24      0.000062  0.000011  0.142030  0.075759 -0.200241 -0.118124  0.335131  0.238092
    2.3920    25      0.000002  0.000000  0.039467  0.020168 -0.068163 -0.038651  0.165960  0.113863
    2.8764    26      0.000000  0.000000  0.010110  0.004969 -0.021603 -0.011921  0.077077  0.051576
    3.3609    27      0.000000  0.000000  0.002408  0.001155 -0.006496 -0.003503  0.034167  0.022436
    3.8453    28      0.000000  0.000000  0.000550  0.000122 -0.001874 -0.000525  0.014617  0.006081
    4.8142    29      0.000000  0.000000  0.000027  0.000006 -0.000144 -0.000039  0.002473  0.000987
    5.7831    30      0.000000  0.000000  0.000001  0.000000 -0.000010 -0.000003  0.000388  0.000150
    6.7520    31      0.000000  0.000000  0.000000  0.000000 -0.000001  0.000000  0.000058  0.000022
    7.7210    32      0.000000  0.000000  0.000000  0.000000  0.000000  0.000000  0.000008  0.000001
    9.6588    33      0.000000  0.000000  0.000000  0.000000  0.000000  0.000000  0.000000  0.000000
   11.5966    34      0.000000  0.000000  0.000000  0.000000  0.000000  0.000000  0.000000  0.000000
   13.5344    35      0.000000  0.000000  0.000000  0.000000  0.000000  0.000000  0.000000  0.000000
   15.4722    36      0.000000  0.000000  0.000000  0.000000  0.000000  0.000000  0.000000  0.000000
   19.3478    37      0.000000  0.000000  0.000000  0.000000  0.000000  0.000000  0.000000  0.000000
   23.2234    38      0.000000  0.000000  0.000000  0.000000  0.000000  0.000000  0.000000  0.000000
   27.0990    39      0.000000  0.000000  0.000000  0.000000  0.000000  0.000000  0.000000  0.000000
   30.9746    40      0.000000  0.000000  0.000000  0.000000  0.000000  0.000000  0.000000  0.000000
1Mn  3d3               nconf=  1      z= 25     ion= 4     kut=-1      exf=0.650     corrf=0.000   ca1=0.700   ca0=0.500






  nl   wnl         ee          az      (r-3)      (r-2)      (r-1)      (r+1)      (r+2)      (r+3)      (r+4)      (r+6)

  1s    2.    -489.71431    272.147  0.000E+00  1.272E+03  2.493E+01  6.087E-02  4.984E-03  5.138E-04  6.403E-05  1.578E-06
  2s    2.     -63.64546     82.955  0.000E+00  1.203E+02  5.339E+00  2.776E-01  9.096E-02  3.406E-02  1.443E-02  3.642E-03
  2p    6.     -54.34829    504.708  4.135E+02  3.721E+01  5.205E+00  2.464E-01  7.450E-02  2.682E-02  1.124E-02  2.927E-03
  3s    2.     -12.00441     31.318  0.000E+00  1.780E+01  1.685E+00  8.326E-01  7.949E-01  8.456E-01  9.949E-01  1.832E+00
  3p    6.      -9.14825    188.260  5.181E+01  5.282E+00  1.556E+00  8.731E-01  8.883E-01  1.021E+00  1.315E+00  2.983E+00
  3d    3.      -5.26707    149.295  5.267E+00  2.239E+00  1.309E+00  9.618E-01  1.129E+00  1.575E+00  2.557E+00  9.887E+00

       21.                                      3.082E+03  1.084E+02  1.194E+01  1.095E+01  1.277E+01  1.765E+01  5.125E+01

        1.                                      1.468E+02  5.162E+00  5.688E-01  5.212E-01  6.083E-01  8.403E-01  2.440E+00



            --------------------zeta---------------------
  nl   wnl    ----blume-watson----     -----(r*vi)-----     i (ryd)      eps s       evel       edar   evel+edar    erel
                 (ryd)      (cm-1)     (ryd)      (cm-1)
  1s    2.      0.00000       0.000   0.00000       0.000 -629.90231  -485.20327  -26.44104   21.77849   -4.663  -489.86582
  2s    2.      0.00000       0.000   0.00000       0.000 -154.23686   -62.26029   -3.06433    2.00506   -1.059   -63.31955
  2p    6.      0.48273   52973.778   0.51118   56095.264 -151.96563   -54.18909   -0.41627   -0.01029   -0.416   -54.60536
  3s    2.      0.00000       0.000   0.00000       0.000  -59.81658   -11.65797   -0.45505    0.28555   -0.169   -11.82746
  3p    6.      0.06041    6629.001   0.06356    6974.569  -56.36322    -9.28194   -0.06571   -0.00125   -0.066    -9.34765
  3d    3.      0.00385     422.462   0.00459     503.293  -49.58612    -5.46823   -0.00885   -0.00044   -0.009    -5.47708
1slater integrals


 Mn  3d3                 nconf=  1      z= 25     ion= 4     kut=-1      exf=0.650     corrf=0.000   ca1=0.700   ca0=0.500


0                k                   fk                     frac         k                   gk                     frac
                 -   -----------------------------------   -----         -   -----------------------------------   -----


 ( 1s, 1s)       0   30.9102241 ryd  =  3392004.926 cm-1   1.000         0    0.0000000 ryd  =        0.000 cm-1   0.000
 
 ( 1s, 2s)       0    9.1677329 ryd  =  1006042.373 cm-1   1.000         0    0.8362820 ryd  =    91771.341 cm-1   0.365
 
 ( 1s, 2p)       0   10.1848303 ryd  =  1117655.901 cm-1   1.000         1    1.6829362 ryd  =   184680.893 cm-1   1.000
 
 ( 1s, 3s)       0    3.1573504 ryd  =   346479.145 cm-1   1.000         0    0.1104320 ryd  =    12118.506 cm-1   0.352
 
 ( 1s, 3p)       0    3.0829006 ryd  =   338309.223 cm-1   1.000         1    0.2000385 ryd  =    21951.685 cm-1   0.998
 
 ( 1s, 3d)       0    2.6171765 ryd  =   287201.920 cm-1   1.000         2    0.0038708 ryd  =      424.773 cm-1   1.000
 
 ( 2s, 2s)       0    6.5175962 ryd  =   715223.490 cm-1   1.000         0    0.0000000 ryd  =        0.000 cm-1   0.000
 
 ( 2s, 2p)       0    6.8703975 ryd  =   753938.959 cm-1   1.000         1    3.9858662 ryd  =   437398.240 cm-1   0.958
 
 ( 2s, 3s)       0    2.8236412 ryd  =   309858.795 cm-1   1.000         0    0.1869383 ryd  =    20514.105 cm-1   0.247
 
 ( 2s, 3p)       0    2.7389386 ryd  =   300563.760 cm-1   1.000         1    0.1644243 ryd  =    18043.485 cm-1   0.460
 
 ( 2s, 3d)       0    2.5695998 ryd  =   281980.979 cm-1   1.000         2    0.3344938 ryd  =    36706.451 cm-1   0.999
 
 ( 2p, 2p)       0    7.4134158 ryd  =   813528.327 cm-1   1.000         0    0.0000000 ryd  =        0.000 cm-1   0.000
 ( 2p, 2p)       2    3.4949431 ryd  =   383525.661 cm-1   1.000         0    0.0000000 ryd  =        0.000 cm-1   0.000
 
 ( 2p, 3s)       0    2.8635242 ryd  =   314235.449 cm-1   1.000         1    0.2321993 ryd  =    25480.929 cm-1   0.524
 
 ( 2p, 3p)       0    2.7897205 ryd  =   306136.431 cm-1   1.000         0    0.2122632 ryd  =    23293.191 cm-1   0.291
 ( 2p, 3p)       2    0.5533659 ryd  =    60724.886 cm-1   1.000         2    0.2227589 ryd  =    24444.958 cm-1   0.757
 
 ( 2p, 3d)       0    2.5804922 ryd  =   283176.283 cm-1   1.000         1    0.3690028 ryd  =    40493.373 cm-1   1.000
 ( 2p, 3d)       2    0.5046751 ryd  =    55381.687 cm-1   1.000         3    0.2096844 ryd  =    23010.204 cm-1   1.000
 
 ( 3s, 3s)       0    2.1620028 ryd  =   237252.378 cm-1   1.000         0    0.0000000 ryd  =        0.000 cm-1   0.000
 
 ( 3s, 3p)       0    2.1120676 ryd  =   231772.618 cm-1   1.000         1    1.4105414 ryd  =   154789.021 cm-1   0.997
 
 ( 3s, 3d)       0    2.0161618 ryd  =   221248.181 cm-1   1.000         2    0.9124955 ryd  =   100134.806 cm-1   0.964
 
 ( 3p, 3p)       0    2.0663756 ryd  =   226758.504 cm-1   1.000         0    0.0000000 ryd  =        0.000 cm-1   0.000
 ( 3p, 3p)       2    1.0464607 ryd  =   114835.789 cm-1   1.000         0    0.0000000 ryd  =        0.000 cm-1   0.000
 
 ( 3p, 3d)       0    1.9731107 ryd  =   216523.861 cm-1   1.000         1    1.1857645 ryd  =   130122.610 cm-1   0.954
 ( 3p, 3d)       2    0.9598324 ryd  =   105329.427 cm-1   1.000         3    0.7282680 ryd  =    79918.169 cm-1   0.989
 
 ( 3d, 3d)       0    1.8996234 ryd  =   208459.570 cm-1   1.000         0    0.0000000 ryd  =        0.000 cm-1   0.000
 ( 3d, 3d)       2    0.9124348 ryd  =   100128.147 cm-1   1.000         0    0.0000000 ryd  =        0.000 cm-1   0.000
 ( 3d, 3d)       4    0.5746721 ryd  =    63062.971 cm-1   1.000         0    0.0000000 ryd  =        0.000 cm-1   0.000
 
1  Mn  3d3                 nconf=  1    z= 25    ncores= 5    nvales= 1    ion= 4    r(i)/x(i)=0.30278249      ca1=0.700

0tolstb=1.000   tolk-2=0.20000   tolend= 0.5E-08   thresh= 0.1E-11   kut=-1    exf=0.650   corrf=0.000      ca0= 0.500

0rcn mod 36  ihf1= 2          mesh= 641   idb= 641   rdb=1984.285   emx=   0.00   r(mesh)=1984.285     irel= 1


0               without correlation                with correlation
              -----------------------           -----------------------
  nl   wnl       eps fg      eps fgr    corr       eps fg      eps fgr     n*r     n*rc     ect     ec-----------------

  1s    2.    -489.71486   -489.71486-0.08247   -489.79732   -489.79732  0.2259  0.2259  -0.08205   0.00000-0.0821
  2s    2.     -63.64556    -63.64556-0.08100    -63.72656    -63.72656  0.6267  0.6263  -0.21925  -0.05850-0.0787
  2p    6.     -54.34836    -54.34836-0.08124    -54.42959    -54.42959  0.6782  0.6777  -0.70249  -0.07995-0.0803-0.0805-0.0809
  3s    2.     -12.00441    -12.00441-0.07736    -12.08177    -12.08177  1.4431  1.4385  -0.83055  -0.05579-0.0723
  3p    6.      -9.14828     -9.14828-0.07692     -9.22520     -9.22520  1.6531  1.6462  -1.28052  -0.07321-0.0743-0.0750-0.0762
  3d    3.      -5.26706     -5.26706-0.07558     -5.34264     -5.34264  2.1786  2.1632  -1.50624  -0.07488-0.0753-0.0756

0                           ecorrt=  -1.65730 (old)              ect=  -1.50624 (new)     etotrl=      0.00000 +  0.00000 +  0.00000

      etot=  -2307.07683  -2307.07683          -2308.73413  -2308.73413  -2308.58307  -2308.58307  -2308.58307


 Mn  3d3                4  -2308.5831 0  100.1282 1   63.0630 1    0.4225 2


0    t(run)=  0.00,     t(job)=   0.00 seconds
