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hdh912

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[½»Á÷] [ÇóÖú]Çë½Ì¸öMolproµÄÎÊÌâ

ÎÒÔÚ¼ÆËãMolproʱÓöµ½ÁËÒ»¸öÎÊÌ⣬ÏÂÃæÊÇÎÒµÄÊäÈë
   memory,30,m
     geometry={O;
            O,O,r1(i)}
   distance=[0.8,0.95,1,1.1,1.2,1.3,1.5,1.6,1.8,1.867,1.95,2.2,2.3,2.5,2.6,2.8,3.0,3.2,3.42,3.62,3.9,4.2,4.5,4.8,5.3,5.7,6.0]
  set,symmetry=[2,7,1],spin=0
  occ=[3,1,1,,2,1,1]
  basis=6-311++g(d,p)
     i=0
     do ir1=1,#distance
     i=i+1
     r1(i)=distance(ir1)
   wf,16,4,2,occ,3,1,1,,2,1,1,open,1.6,1.7
    set,symmetry=[7]
    runcas
     ecas(i)=energy
  set,symmetry=[7]
     runmrci
     emrci(i)=energy(1)
     enddo
     table,r1*0.529177,ecas,emrci
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Molecular orbital dump at record        2100.2

ITERATION    DDIFF          GRAD             ENERGY        2-EL.EN.            DIPOLE MOMENTS         DIIS
    1      0.000D+00      0.000D+00      -112.84376125    347.453559   0.000000   0.000000   0.000000    0

?ERROR IN SCFOCC. CLOSED-SHELL INPUT INCONSISTENT WITH WAVEFUNCTION SYMMETRY 7
NOCC:    3   1   1   0   1   1   1   0
ICLOS:   3   1   1   0   1   1   1   0

ERROR EXIT
CURRENT STACK:      MAIN
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hdh912

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