JATOM = 1 J = 1 ESX = -2048.21067538400 OCC = 2.00000000000000 2.00000000000000 ESUM = -24611.1335429870 JATOM = 1 J = 2 ESX = -235.935731196000 OCC = 2.00000000000000 2.00000000000000 ESUM = -26659.3442183710 JATOM = 1 J = 3 ESX = -203.145225784000 OCC = 2.00000000000000 2.00000000000000 ESUM = -26895.2799495670 JATOM = 1 J = 4 ESX = -398.968575560000 OCC = 4.00000000000000 4.00000000000000 ESUM = -27098.4251753510 JATOM = 1 J = 5 ESX = -23.0026899160000 OCC = 2.00000000000000 2.00000000000000 ESUM = -27497.3937509110 JATOM = 2 J = 1 ESX = -2048.21066146800 OCC = 2.00000000000000 2.00000000000000 ESUM = -27520.3964408270 JATOM = 2 J = 2 ESX = -235.935719368000 OCC = 2.00000000000000 2.00000000000000 ESUM = -29568.6071022950 JATOM = 2 J = 3 ESX = -203.145213576000 OCC = 2.00000000000000 2.00000000000000 ESUM = -29804.5428216630 JATOM = 2 J = 4 ESX = -398.968551216000 OCC = 4.00000000000000 4.00000000000000 ESUM = -30007.6880352390 JATOM = 2 J = 5 ESX = -23.0026853720000 OCC = 2.00000000000000 2.00000000000000 ESUM = -30406.6565864550 JATOM = 3 J = 1 ESX = -6868.95470243200 OCC = 2.00000000000000 2.00000000000000 ESUM = -30429.6592718270 JATOM = 3 J = 2 ESX = -864.776481784000 OCC = 2.00000000000000 2.00000000000000 ESUM = -37298.6139742590 JATOM = 3 J = 3 ESX = -772.622491216000 OCC = 2.00000000000000 2.00000000000000 ESUM = -38163.3904560430 JATOM = 3 J = 4 ESX = -1502.33619852800 OCC = 4.00000000000000 4.00000000000000 ESUM = -38936.0129472590 JATOM = 3 J = 5 ESX = -103.762997240000 OCC = 2.00000000000000 2.00000000000000 ESUM = -40438.3491457870 JATOM = 3 J = 6 ESX = -72.7993732960000 OCC = 2.00000000000000 2.00000000000000 ESUM = -40542.1121430270 JATOM = 3 J = 7 ESX = -139.678449312000 OCC = 4.00000000000000 4.00000000000000 ESUM = -40614.9115163230 JATOM = 4 J = 1 ESX = -10929.9049173240 OCC = 2.00000000000000 2.00000000000000 ESUM = -40754.5899656350 JATOM = 4 J = 2 ESX = -1723.93008658400 OCC = 2.00000000000000 2.00000000000000 ESUM = -51684.4948829590 JATOM = 4 J = 3 ESX = -1624.40179152000 OCC = 2.00000000000000 2.00000000000000 ESUM = -53408.4249695430 JATOM = 4 J = 4 ESX = -3024.63379388000 OCC = 4.00000000000000 4.00000000000000 ESUM = -55032.8267610630 JATOM = 4 J = 5 ESX = -360.669663732000 OCC = 2.00000000000000 2.00000000000000 ESUM = -58057.4605549430 JATOM = 4 J = 6 ESX = -318.819886964000 OCC = 2.00000000000000 2.00000000000000 ESUM = -58418.1302186750 JATOM = 4 J = 7 ESX = -594.332043760000 OCC = 4.00000000000000 4.00000000000000 ESUM = -58736.9501056390 JATOM = 4 J = 8 ESX = -446.946985064000 OCC = 4.00000000000000 4.00000000000000 ESUM = -59331.2821493990 JATOM = 4 J = 9 ESX = -656.556925320000 OCC = 6.00000000000000 6.00000000000000 ESUM = -59778.2291344630 JATOM = 4 J = 10 ESX = -67.5183706960000 OCC = 2.00000000000000 2.00000000000000 ESUM = -60434.7860597830 JATOM = 4 J = 11 ESX = -52.3042640760000 OCC = 2.00000000000000 2.00000000000000 ESUM = -60502.3044304790 JATOM = 4 J = 12 ESX = -95.5084478640000 OCC = 4.00000000000000 4.00000000000000 ESUM = -60554.6086945550 JATOM = 4 J = 13 ESX = -45.7374719440000 OCC = 4.00000000000000 4.00000000000000 ESUM = -60650.1171424190 JATOM = 4 J = 14 ESX = -66.2888928000000 OCC = 6.00000000000000 6.00000000000000 ESUM = -60695.8546143630 ESUM = -60762.1435071630 27. ITERATION :CINT Core integral, Spin Up atom 1 11.9990385071419 :CINT Core integral, Spin Up atom 2 11.9990385057672 :CINT Core integral, Spin Up atom 3 17.9991728413898 :CINT Core integral, Spin Up atom 4 45.9975906754287 Allocating CLM-arrays 6 MB Allocating nwav-arrays 0 MB Allocating cfft-array 0 MB CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.1925662 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1512819 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.1512202 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.7729612 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0492622 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 347.98794 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.1990084 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1536347 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.1536353 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.7721046 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0490167 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0020480 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0020999 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0007841 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0002168 :DIS : CHARGE DISTANCE ( 0.0020999 for atom 2 spin 1) 0.0118658 Big check 0.700D-03 0.994D-03 0.119D-02 allocating PS: 1 MB allocating SB: 1 MB allocating Y,S: 0 MB MSEC1 MIXING SCHEME WITH 0.036 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.1994232 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1534616 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.1534544 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.7721698 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0490329 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.14350716 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 1.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 1.0000000 :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces 1.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 1.0000000 :FOR003: 3.ATOM 82.901 82.901 -0.007 0.000 partial forces 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 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 0.000 partial forces :FCA003: 3.ATOM -0.007 0.000 82.901 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 partial forces :FGL003: 3.ATOM -0.007000000 0.000000000 82.901000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces Time all 9.000000000000000E-002 Time to setup 0.000000000000000E+000 Time to analyze 1.000000000000000E-002 Time to readin 5.000000000000000E-002 TIme to scale 0.000000000000000E+000 Time for MSEC 1.000000000000001E-002 Time for output 1.999999999999999E-002