PROAIM integration results for a carbon atom in tetrahedrane



Atomic population
              N   6.11111265564001E+00     NET CHARGE  -1.11112655640007E-01

Atomic kinetic energy
              G   3.78161312451535E+01

Atomic kinetic energy.  E(ATOM) is the atomic energy where E = K(1+V/T)
where V/T is the virial ratio from the scf calculation and is < 0
              K   3.78159888118495E+01        E(ATOM)  -3.78364241940435E+01

Atomic Lagrangian
              L  -1.42433303975014E-04

Atomic information
              I   9.03088076458882E-01

Atomic expectation value of r**n.   (Rn)

          R(-1)   1.50066225818861E+01
             R1   6.37464181978297E+00
             R2   1.00371728972163E+01
             R4   4.49932370690302E+01

Atomic expectation values of r**n averaged over r*(gradrho). (GRn)
         GR(-1)  -2.70925676815434E+01
            GR0  -1.33440811557772E+01
            GR1  -1.65745824498575E+01
            GR2  -3.32194670927482E+01

Atomic value of nuclear-electron potential energies.  VNEO is the n-e potential
energy with its own nucleus.  VNET is the n-e potential energy with all nuclei
in the molecule.  (COR) is the value of the n-e potential energy corrected 
for the virial ratio.  CorrectedV= V*2(1 + V/T) / (V/T)
           VNEO  -9.00397354913164E+01      VNEO(COR)  -9.00640572060417E+01
           VNET  -1.35394270177458E+02      VNET(COR)  -1.35430843150454E+02

Average electron-electron repulsion energy
           VEET   3.61778130200532E+01      VEET(COR)   3.61875854437821E+01

Atomic average of Hartree-Fock energy
            EHF  -6.14004683455556E+01

                                            VREP(COR)   5.97516295952942E+01
                                              V(ATOM)  -7.56792135551603E+01

Atomic dipole moments
          EL DX  -2.47315010059451E-01
          EL DY  -2.47290096261827E-01
          EL DZ  -2.47287554942525E-01
  EL DIPOLE MAG   4.28331928227797E-01


Atomic quadrupole moments

            QXX   5.54956101808321E-05      QAA(DIAG)  -1.45505660095444E+00
            QXY   1.45512334901676E+00
            QXZ   1.45509254515442E+00
            QYY   7.26225109580606E-05      QBB(DIAG)  -1.45517511449206E+00
            QYZ   1.45513167565780E+00
            QZZ  -1.28118121140049E-04      QCC(DIAG)   2.91023171544651E+00

Atomic force components.  These are the forces exherted by the charge density
of atom A on the various nuclei B. 

Components of force on nucleus of atom A by charge density of atom A
           FAXA  -2.41296868829645E-01
           FAYA  -2.41308580078432E-01
           FAZA  -2.41317466697105E-01

Sum of components of force on all nuclei but nucleus A by charge density of
atom A
           FBXA   5.95294710150613E+00
           FBYA   5.95291820453238E+00
           FBZA   5.95292934343825E+00
      

           RHO*L   1.02703833125689E+03

Atomic volumes.  VOL1 is the atomic volume out to the 0.002 au contour and
VOL2 is the atomic volume out to the 0.001 au contour (See input section in
proaim.man)
           VOL1   8.80412008867685E+01
           VOL2   7.42734259344981E+01

Number of electrons in VOL1 and VOL2.
        N(VOL1)   6.09060393322729E+00
        N(VOL2)   6.07080430185388E+00


The elements listed in the Atomic Overlap Matrix.

   THE ATOMIC OVERLAP MATRIX AOM :

  0.249999
 -0.125065  0.062572
  0.392275 -0.196247  0.615546
 -0.134044  0.067059 -0.210336  0.071878
 -0.000040  0.000615 -0.001930  0.000660  0.247778
 -0.000008 -0.000240 -0.000163  0.000201  0.025194  0.086658
 -0.000059  0.000399 -0.000923  0.000431  0.194674  0.035646  0.357457
 -0.000027  0.000039 -0.000575 -0.000093  0.090278  0.016530  0.127719  0.141273
 -0.000226 -0.000072  0.000225 -0.000077 -0.014292  0.020553  0.158797  0.073640
  0.156480
 -0.000200  0.000190  0.000234 -0.000364 -0.057314 -0.088992  0.040759  0.054756
  0.084393  0.193006
 -0.000282 -0.000302  0.000351  0.000080 -0.080739  0.075563  0.064719  0.005303
  0.118882  0.002189  0.194537
 -0.000002  0.000314  0.000203  0.000294 -0.000465 -0.039181  0.053805 -0.104132
  0.000685  0.000012  0.000018  0.191451
  0.000000 -0.000184  0.000076  0.000394  0.000000  0.101593  0.024158 -0.080448
  0.000000 -0.150277  0.106287  0.068696  0.243461
  0.000000  0.000381  0.000171  0.000145  0.000000 -0.082578  0.051831 -0.088719
  0.000000  0.055517 -0.040471  0.184063  0.000000  0.243461

             NA   3.05555632782000E+00
             NB   3.05555632782000E+00
             N    6.11111265564001E+00


The following quantities calculate the fluctuation in an average electron
population and the degree of its localization.  The proceedure applies only 
to single-determinantal wave functions.  (see JACS 97, p 7391 (1975) )

Atomic average of the Fermi correlation
           FOOA  -2.02459244741548E+00
           FOOB  -2.02459244741548E+00

Localization of alpha electrons in atom A
           ALOC   6.62593724416766E-01
           BLOC   6.62593724416766E-01

Fluctutation in average alpha electron population
            FLA   1.03096388040453E+00
            FLB   1.03096388040453E+00

Total fluctuation in atomic population
             FL   4.08652020822453E+00