:DIS : CHARGE DISTANCE 0.0000477
QMIX5:
MAXMQ = 165 MAXMIX = 4235
BROYD MIXING SCHEME WITH 0.400
CHARGES OF MIXED CHARGE DENSITY
:CTO : TOTAL INTERSTITIAL CHARGE= 2.1360469
:CTO001: TOTAL CHARGE IN SPHERE 1 = 70.8639532
:ENE : ********** TOTAL ENERGY IN Ry = -31252.208215