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Root     71 :     3.530427380235560   Change is   -0.000183071305157
Root     72 :     3.561579159680366   Change is   -0.002074548934360
Root     73 :     3.567268803368352   Change is   -0.012867615741972
Root     74 :     3.575344988774741   Change is   -0.000717056811461
Root     75 :     3.596784839867575   Change is   -0.003582958557934
Root     76 :     3.630609069365753   Change is   -0.000284455764771
Root     77 :     3.645700742279474   Change is   -0.000114192765231
Root     78 :     3.656793120861171   Change is   -0.006322247588622
Root     79 :     3.663851941259726   Change is   -0.000527849080214
Root     80 :     3.692102289425676   Change is   -0.000636321585999
Davidson failed to converge within maximum sub-space dimensions.
  Restart with updated initial guess:
Iteration     1 Dimension   320 NMult   960
Cannot handle 2e integral symmetry, ISym2E=1.
CISAX:  IP=  4 NPass=  10 NMax=  32.
CISAX will form  32 AO SS matrices at one time.
NMat= 32 NSing= 32.
PrismC:  NFx=      2048 NFxT=         9 NFxU=         9.
PrismC:  NFx=      2048 NFxT=         9 NFxU=         9.
PrismC:  NFx=      2048 NFxT=         9 NFxU=         9.
PrismC:  NFx=      2048 NFxT=         9 NFxU=         9.
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poppyly

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gwdavid(½ð±Ò+2,VIP+0):3q 6-9 22:52
¡°Restart with updated initial guess:¡±

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4Â¥2009-06-09 13:18:34
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lengyan2723

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Сľ³æ(½ð±Ò+0.5):¸ø¸öºì°ü£¬Ð»Ð»»ØÌû½»Á÷
gwdavid(½ð±Ò+1,VIP+0):3q 6-9 10:02
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2Â¥2009-06-09 09:28:39
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3Â¥2009-06-09 09:34:12
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YYTDD1124

Òø³æ (СÓÐÃûÆø)

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yuhuobuku(½ð±Ò+3,VIP+0):лл½»Á÷ 6-17 08:00
%chk=Cu2_C2O4_td
%mem=150MW
%nproc=4
#p td=(nstates=80,root=80) b3lyp/lanl2dz scf=(dsymm,tight) symm=loose
int=ultrafine iop(6/7=3,9/40=3)

Cu2_C2O4_td

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