:DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000490
:DIS : CHARGE DISTANCE 0.0000490
QMIX5:
MAXMQ = 165 MAXMIX = 4235
BROYD MIXING SCHEME WITH 0.400
CHARGES OF MIXED CHARGE DENSITY
:CTO : TOTAL INTERSTITIAL CHARGE= 2.1358511
:CTO001: TOTAL CHARGE IN SPHERE 1 = 70.8641489
:ENE : ********** TOTAL ENERGY IN Ry = -31252.208226