DENSITY AT NUCLEUS
        JATOM    VALENCE       SEMI-CORE            CORE           TOTAL

:RTO001:   1        5.744535        0.000000    14883.043312    14888.787846
:RTO002:   2       12.316444        0.000000     2355.999821     2368.316266
:RTO003:   3       15.203241        0.000000      304.046661      319.249902
:RTO004:   4      321.362115        0.000000   350518.784283   350840.146398
     
       CHARGES OF NEW CHARGE DENSITY
:NTO  : TOTAL   INTERSTITIAL CHARGE=   12.6244625
:NTO001: TOTAL   CHARGE IN SPHERE  1 =       24.9585517
:NTO002: TOTAL   CHARGE IN SPHERE  2 =       12.8657446
:NTO003: TOTAL   CHARGE IN SPHERE  3 =        8.4191857
:NTO004: TOTAL   CHARGE IN SPHERE  4 =       53.4389850

:NEC01: NUCLEAR AND ELECTRONIC CHARGE    212.00000   211.98940     1.00005
     
       CHARGES OF OLD CHARGE DENSITY
:OTO  : TOTAL   INTERSTITIAL CHARGE=   12.6349521
:OTO001: TOTAL   CHARGE IN SPHERE  1 =       24.9585698
:OTO002: TOTAL   CHARGE IN SPHERE  2 =       12.8657485
:OTO003: TOTAL   CHARGE IN SPHERE  3 =        8.4191859
:OTO004: TOTAL   CHARGE IN SPHERE  4 =       53.4390197

:NEC02: NUCLEAR AND ELECTRONIC CHARGE    212.00000   212.00000     1.00000
     
       CONVERGENCE TEST
:DTO001: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  1 =  0.0000911
:DTO002: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  2 =  0.0000234
:DTO003: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  3 =  0.0000738
:DTO004: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  4 =  0.0000822

:DIS  :  CHARGE DISTANCE       ( 0.0000911 for atom    1 spin 1)      0.0000676
:BIG check (qbig,qrms,qtot)    0.304D-04   0.513D-04   0.676D-04
 
******************************************************
* MULTISECANT MIXING OPTIONS                         *
* NFL Limit   0.100000                               *
* Diag Parm   0.000500                               *
* Standard Increase/Decrease Bounds                  *
* Plane Wave SQRT Dynamic Rescaling                  *
* Max Number of Memory Steps    8                    *
******************************************************
 
:PLANE:  INTERSTITIAL TOTAL     28.79612 DISTAN   0.0000921
:CHARG:  CLM CHARGE   TOTAL      6.14450 DISTAN   0.0000441
:REDuction and DMIX in Broyd:    1.0999    0.2000
       PRATT MIXING SCHEME WITH 0.025
     
       CHARGES OF MIXED CHARGE DENSITY
:CTO  : TOTAL   INTERSTITIAL CHARGE=   12.6349549
:CTO001: TOTAL   CHARGE IN SPHERE  1 =       24.9585694
:CTO002: TOTAL   CHARGE IN SPHERE  2 =       12.8657484
:CTO003: TOTAL   CHARGE IN SPHERE  3 =        8.4191859
:CTO004: TOTAL   CHARGE IN SPHERE  4 =       53.4390189

:NEC03: NUCLEAR AND ELECTRONIC CHARGE    212.00000   212.00000     1.00000


:ENE  : ********** TOTAL ENERGY IN Ry =       -40752.141812

       TOTAL FORCE IN mRy/a.u. = |F|     Fx             Fy             Fz        with/without FOR in case.in2
:FOR001:   1.ATOM          0.000          0.000          0.000          0.000 partial forces
:FOR002:   2.ATOM         22.815          0.000          0.000        -22.815 partial forces
:FOR003:   3.ATOM          0.000          0.000          0.000          0.000 partial forces
:FOR004:   4.ATOM        135.892          0.000          0.000        135.892 partial forces

       TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES:
:FCA001:   1.ATOM                         0.000          0.000          0.000 partial forces
:FCA002:   2.ATOM                         0.000          0.000        -22.815 partial forces
:FCA003:   3.ATOM                         0.000          0.000          0.000 partial forces
:FCA004:   4.ATOM                         0.000          0.000        135.892 partial forces

       TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM:
:FGL001:   1.ATOM                 0.000000000     0.000000000     0.000000000 partial forces
:FGL002:   2.ATOM                 0.000000000     0.000000000   -22.815000000 partial forces
:FGL003:   3.ATOM                 0.000000000     0.000000000     0.000000000 partial forces
:FGL004:   4.ATOM                 0.000000000     0.000000000   135.892000000 partial forces