G03_Materials Assign..

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G03_Materials Assign..

Atomic Calculation: Calcium%chk=my.chk%mem=300mb# B3PW91/6-31G* pop=fullSCF=tightCalciumm=1 (Optimum)SCF Done: E(RB+HF-PW91) = -677.509782864 A.U. after 7 cyclesConvg = 0.2877D-08 -V/T = 2.0013S**2 = 0.00000 1Cam=3SCF Done: E(UB+HF-PW91) = -677.448483901 A.U. after 8cyclesConvg = 0.2282D-08 -V/T = 2.0013S**2 = 2.0001m=5SCF Done: E(UB+HF-PW91) = -676.346137154 A.U. after 10cyclesConvg = 0.8108D-08 -V/T = 2.0014S**2 = 6.0017

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