DMol



D       Utilities


Background jobs in the Insight environment

Much of the computational work of MSI products is performed by background jobs that are run using the Insight user interface. Background jobs run concurrently with the Insight program; this is possible because, once started, they do not require user interaction. If you have access to more than one computer (mainframe or workstation), you may want to run some background jobs on a different computer (the remote host) than the one that is running Insight (the local host).

Several general requirements for running a background job on a remote host are:

Making an executable image compatible with a remote host involves recompiling and relinking the program; this is done by MSI for host types that the company supports.

The network queuing system and background jobs

Background jobs are often started from the Insight interface in immediate submission mode; that is, the job is run on the selected machine immediately upon submission. However, background jobs can also be submitted to a queue. The queueing mechanism pulls jobs from the queue and starts them on one of the machines available for the queue. Typically, each job is run to completion before the next job is pulled off the queue. Support for the network queuing system (NQS) is now available to allow you to submit background jobs to a queue on a local or remote machine.

It is up to you to acquire and install NQS products and deal with its support issues. The Background_Job queueing mechanism assumes a properly configured NQS.


Shell scripts and utilities

The DMol image (and that of most other MSI quantum products) is encapsulated in a csh shell script which allows customization. Some of the features added to DMol 96.0/4.0.0 by the script are:

As a result of our reliance on using scripts for customizing MSI executables, you will find some utility scripts possibly helpful in your general work:

scan_outmol can be customized to output other information; however, we suggest that you place your customized script somewhere else (i.e., not in $BIOSYM/bin) in your path).


DAtom utility

 The DAtom utility generates atomic basis sets by performing numerical spherical atom calculations using the DFT model. These results are used to define the basis sets used in DMol's molecular DFT calculations. DAtom is run by the standalone interface whenever necessary, i.e., when a new molecule or Hamiltonian is calculated.

The basis set input datafile packaged with DMol, named atom92.inp, contains input for extended basis sets for all atoms up to U. Its contents are summarized under Basis set summary. This input file is stored in $BIOSYM/data/dmol.

For example, suppose the molecule CH3F is to be calculated in DMol using the VWN local correlation and the B88 gradient-corrected exchange energy. An inatom file is created containing this Hamiltonian information and input for the atoms H, C, and F. The resulting basis set file in the local directory is called basis. Output from the DAtom calculation appears in the file outatom.

Overview

Double-numerical (DN) basis sets, that is, sets with twice as many atomic orbitals as are occupied in the free atom, are generated by solving the atomic DFT equations once for the neutral atom and again for the atom with a +2 charge. The ionic wavefunctions are then orthogonalized to those of the neutral atom. This method provides a way of generating basis sets that increase the electron density in the region close to the atom where bonding effects are important. The orthogonalization can result in the removal of functions that would otherwise form a linearly dependent set. Hence, these DN basis sets are not always exactly twice the size of minimal bases. However, because these functions are essentially exact for the atom, they are significantly more accurate than the analogous Gaussian or Slater atomic bases.

Polarization functions, the higher angular momentum functions, are generated in two different ways. First, hydrogenic orbitals can be generated for various nuclear charges. They can be optimized by varying the nuclear charge used to generate the orbitals. Alternatively, the atomic DFT equations can be solved for an excited atomic state in which the polarization function is occupied. For example, the 4p function for Fe is generated by solving the DFT equations for Fe with one 4s electron excited into a 4p orbital. Both techniques are used in generating the basis sets supplied with DMol.

At least a double-numerical-plus-polarization (DNP) basis set for atoms up to Z = 92 (U) is provided with DAtom. You can extend or enhance this as needed.

When DAtom is run, formatted output appears in the outatom file, containing a summary of each atomic calculation. The basis sets themselves are written to a binary file named basis or run_name.basis. This file consists of the value of each atomic orbital over a spherical mesh consisting of about 300 radial points. When these data are read by DMol, the value of each basis function at each molecular mesh point is determined by a spline fit on the atomic mesh.

Input

When DAtom is used as explained above, input is in the inatom file and output is in the outatom file. The results (numerical basis functions) are stored in the basis set file.

Using an existing basis set file

If you want to use this particular basis set file when running DMol in standalone mode, start it by specifying the file as a command-line argument:


>	dmol run_name basis
Default basis set file

When run through the Insight interface, DMol no longer creates a basis set file; instead, the DMol background job makes a basis set file as needed, during the run (as does DMol in standalone mode).

It is sufficient to invoke standalone DMol as follows:


>	dmol run_name
How DAtom runs within DMol

The DAtom utility is now integrated into DMol. First, it copies the appropriate input from atom92.inp to a local file called run_name.inatom. Next, DAtom generates a basis set as a run_name.basis file, and the output is stored in run_name.outatom. After a successful DMol run, these three files are removed from the working directory.

If run_name.basis already exists in the working directory, then DMol skips making a new basis set and uses the existing run_name.basis file instead.

If files called inatom or run_name.inatom exist in the working directory, then DMol skips making a new run_name.inatom file and instead uses the existing run_name.inatom file to generate basis sets which it places in the file run_name.basis.

Coverage of the periodic table

It is possible to carry out calculations with heavy atoms up to uranium (Z = 92). However, basis sets for heavy atoms are less accurate, since relativistic effects are not incorporated into the current version of DMol. In addition, the design of the basis set, definition of frozen orbitals, and choice of the polarization functions is not yet well established for these atoms. To facilitate design of basis sets, an additional file, named fzminpol.dat and located in $BIOSYM/data/dmol, has been introduced.

Atomic information supplied with DMol

The $BIOSYM/data/dmol/fzminpol.dat file contains information about the frozen orbitals, minimal basis set, and polarization functions for all atoms up to uranium. You can overwrite the default values of the fzminpol.dat file by editing a copy of this file in your working or home directory.

A complete list of all parameters for atoms up to uranium is shown under Basis set summary. The format is how these data appear in the run_name.outmol file.

The fzminpol.dat file that is supplied with DMol contains the following information for every atom up to U:


Iatom  f-inner  f-all  minimal  polar
where Iatom is the atomic number, and f-inner, f-all, minimal, and polar define the highest atomic shells for the frozen inner-core, frozen all-core, minimal basis, and polarization set, respectively. The atomic shells can be identified as usual by three numbers n, l, m. For example, the entry for the titanium atom is:


   22       210       310       400       410
Here, 22 is the atomic number for titanium. The 210 indicates that the 1s, 2s, and 2p atomic shells are frozen for the inner-core approximation, and the 310, that the 3s and 3p are additionally frozen for the all-core model. The minimal basis set for Ti atom includes the 4s (400) orbital, and the polarization function of the atom is 4p (410).

The complete fzminpol.dat file can be seen by examining the $BIOSYM/data/dmol/fzminpol.dat file with the UNIX more command or with any text editor.

The inatom input file

All input to DAtom is read from a file named inatom.

The input consists of one or several lines for each atom to be calculated:

Table 7. Contents and format of the inatom file

line contents format or value meaning
1   keyc,keyxg,keycg   3(1x,a4)   Controls the exchange and correlation Hamiltonian terms.  
where:   keyc     Local correlation functional.  
    jmw   Janak-Morruzi-Williams (corresponds to previous versions of DAtom).  
    vwn   Vosko-Wilk-Nusair.  
    pwc   Perdew-Wang local correlation.  
    lyp   Lee-Yang-Parr local correlation.  
  keyxg   b88e   Becke (1988) gradient-corrected exchange (calculated using local density functional (LDF) density).  
    b88m   Becke (1988) exchange calculated self-consistently.  
  keycg   lype   Lee-Yang-Parr (1988) gradient-corrected correlation (calculated using local density functional (LDF) density).  
    lypm   Lee-Yang-Parr correlation calculated self-consistently.  
    p91e   Perdew-Wang gradient corrected correlation using LDF density.  
    p91m   Perdew-Wang correlation calculated self-consistently.  
2   za,ncha,nspin,istart,ithrow   (f10.5,4i5)   Repeat lines 2 and 3 for all atoms; terminate input by setting za < 0.  
where:   za     Nuclear charge of atom.  
    <0   Terminate input.  
  ncha     Number of orbital occupations to be changed from that for neutral atom to specify occupations in ions; if hydrogenic orbitals will be calculated, ncha is number of hydrogenic functions to be included in calculation (see examples below).  
  nspin   0   Spin-restricted calculation (same orbitals for different spins).  
    1   Spin-unrestricted calculation (different orbitals for different spins).  
  istart     Starting potential for atomic DFT calculation.  
    -1   Hydrogenic orbitals (all orbitals must be specified with ncha).  
    0   Thomas-Fermi potential.  
    1   Charge density from previous atom used to generate potential.  
    2   Thomas-Fermi potential without self-consistent iterations (not recommended).  
    3   Calculate orbitals using potential generated from previous atom without iterations (not recommended).  
  ithrow   0   Write calculated orbitals in the .basis file for use as basis sets in molecular calculations; a 0 in the .basis file tells DMol that this is start of basis set for new atom.  
    -1   Write calculated orbitals in .basis file after orthogonalizing against all stored orbitals since ithrow = 0--used to save orbitals from ionic calculations that are being used to generate extended basis sets; orthogonalization is essential for this--a value of -1 tells DMol these atomic orbitals are associated with same atom as previous input.  
    2   Discard calculated orbitals but write atomic energy to the .basis file--used to compute atomic spin energies, which are needed to compute dissociation energies in molecular calculations.  
    1   Discard calculated orbitals--used to generate starting orbitals for other cases, e.g., those that have difficulty converging.  
3   nprinc, Lorb, oup, odown   free format   ncha lines of this type are required.  
where:   nprinc     Principal quantum number of orbital whose occupation is to be changed.1  
  Lorb     Angular momentum quantum number of orbital whose occupation is to be changed.  
  oup     Occupation change for spin up.  
  odown     Occupation change for spin down.  
1 For hydrogenic orbitals (istart = -1), nprinc and lorb are hydrogenic functions to be included unchanged.

Example--Extended basis sets for selected atoms

The input basis set datafile provided with DMol, atom92.inp, contains extended basis sets for all atoms up to Xe. The sample below demonstrates how this is accomplished for several atoms in the file. The general procedure used is:

  1. Solve the atomic LDF equations for the neutral molecule. This provides a minimal basis set.

  2. Compute the spin energy from a spin-unrestricted calculation but do not save the orbitals.

  3. Compute a second set of basis functions by solving the LDF equations for the +2 ion. This provides a double-zeta-type basis set.

  4. Compute the following:

    1. For first-row atoms, compute hydrogenic d, p, and s orbitals using Z = 5 and again for Z = 7. This provides basis functions for polarization and extended basis sets. (These values of Z have been empirically determined to yield good polarization functions.)

    2. For second-row atoms, the ionic (+2) calculation includes extended basis functions, 3d and in some cases 4s.

    3. For heavier atoms, compute a third set of basis functions by solving the LDF equations for an excited state. This gives extended basis sets for heavier atoms.

These basis sets are cumulative, in the sense that you can stop after any of the first three steps and have a well-defined basis set. All these orbitals appear in the .basis file, but any of them may be deleted from the calculation by specifying the appropriate input on line 5 of the .inmol file or through the Basis keyword of the .input file. In this way you can use a minimal, DN, DNP, or larger basis.

Important

dmol_master assumes the type of ordering of the basis functions discussed above in specifying minimal and double-zeta basis sets. Note also that dmol_master assumes that the order of the atoms in the .basis file corresponds to the atomic numbers (e.g., the carbon basis set is the sixth set in the file). These two features must be maintained when changes are made to the .basis file if you want to continue using the user interface dialog.  

The following sample input and comments illustrate the use of DAtom in generating basis sets.


 INPUT		-Comments

  jmw                   Use Janak-Morruzi-Williams Hamiltonian.
 1., 0, 0, 0, 0,	Normal run for hydrogen.
 1., 0, 0, 1, 2,	Start with previous orbitals; compute spin energy.
 1.3, 2, 0, -1, -1,	Generate hydrogenic orbitals with z = 1.3 for use as 
                          extended basis set; orthogonalize to existing orbitals.
 1, 0, 0., 0.,          Use a 1s hydrogenic orbital.
 2, 1, 0., 0.,          Use a 2p hydrogenic orbital.
 3., 0, 0, 0, 0,	Normal run for Li.
 3., 0, 0, 1, 2,	Start with previous orbitals, compute spin energy.
 3., 2, 0, 1, -1,	Start with previous orbitals; compute orbitals using 
                         new occupation to be specified on next 2 lines; 
                         orthogonalize before writing out.
 2, 0, -1., 0.,         Remove one alpha electron from 2s.
 2, 1, 0., 0.           Use a 2p with unchanged occupation.
 5., 3, 0, -1, -1,	Generate hydrogenic orbitals using Z = 5, for 
                         use as polarization and extended functions.
 3, 2, 0., 0.           Use 3d.
 2, 1, 0., 0.,          Use 2p.
 1, 0, 0., 0.,          Use 1s.
 7., 3, 0, -1, -1,	Generate hydrogenic orbitals using Z = 7, for use 
                         as polarization and extended functions.
 3, 2, 0., 0.           Use 3d.
 2, 1, 0., 0.,          Use 2p.
 1, 0, 0., 0.,          Use 1s.
 
 6., 0, 0, 0, 0,	Normal run for carbon.
 6. 0, 0, 1, 2,         Start with previous orbitals, compute spin energy.
 6., 1, 0, 1, -1	Start with previous orbitals; generate orbitals using 
                         new occupation specified by 1 line (this will be C+2).
 2, 1, -2., 0.          Remove 2 alpha electrons from 2p.
 5., 3, 0, -1, -1,	Generate hydrogenic orbitals using Z = 5, for 
                         use as polarization and extended functions.
 3, 2, 0., 0.           Use 3d.
 2, 1, 0., 0.,          Use 2p.
 1, 0, 0., 0.,          Use 1s.
 7., 3, 0, -1, -1,	Generate hydrogenic orbitals using Z = 7, for 
                         use as polarization and extended functions.
 3, 2, 0., 0.           Use 3d.
 2, 1, 0., 0.,          Use 2p.
 1, 0, 0., 0.,          Use 1s.
 11., 0, 0, 0, 0,	Normal run for sodium.
 11., 0, 0, 1, 2,	Start with previous orbitals, compute spin energy.
 11., 4, 0, 1, -1	Start with previous orbitals; generate orbitals using 
                         new occupation specified by next 4 lines; this will be 
                         Na+2 with extended functions.
 2, 1, -1., 0.          Remove one alpha electron from 2p.
 3, 0, -1., 0.,         Remove one alpha electron from 3s.
 3, 1, 0. 0.,           Use 3p orbital, unoccupied.
 3, 2, 0., 0.,          Use 3d orbital, unoccupied (polarization).
 21., 0, 0, 0, 0,	Normal run for scandium.
 21., 0, 0, 1, 2,	Compute spin energy.
 21., 1, 0, 1, -1	Compute orbitals using new occupation defined by 
                         one line; this will be Sc+2.
 4, 0, -.1, -1.         Remove one alpha, one beta electron from 4s.
 21., 2, 0, 1, -1,	Compute more orbitals using new occupation defined 
                         by next 2 lines; this will be a 4s4p excited state.
 4, 1, 1., 0.           Use 4p with 1 alpha electron added.
 4, 0, -1., -1.         Use 4s with 1 alpha electron removed.
 -1.                    End of input.

DAtom output

 DAtom performs spherical atom calculations by the density functional theory (DFT) approach. For this problem, the solution by DAtom can be considered exact. Note that the numerical-double-numerical type basis set is demonstrably more accurate than a double-zeta Slater or double-zeta Gaussian basis set.

The formatted output of the DAtom utility appears in a file named outatom. The output for each atom begins with a reproduction of the input line. Next follows a line with the interpretation by the program. For example:


 input as read:
 1.,0,0,0,0, ! H 
 interpreted as:
 1.0 Hydrogen 0 0 0 0
These are simply the values of the input variables described in the Input section above.

The following lines suggest the distance from convergence in the atomic self-consistent procedure, including the maximum change in the orbital eigenvalue (in Hartree energy units), the principal and orbital quantum numbers for that orbital, the empirically determined mixing coefficient, and the improvement ratio. For the above example, the numbers for the first and last iteration were:


dist 1 2.86E-01 1 0 0.55 0.29
dist 16 3.39E-09 1 0 1.00 -0.09
The warning "10 e trials exceeded" typically indicates that the level being calculated is unbound and that the corresponding orbital is not useful as a basis function. Such orbitals are excluded from the basis set.

When practical convergence is reached, a line is printed giving further information on the degree of convergence. The first number is the maximum difference in static potential between the last and the previous iteration (in Hartrees), followed by the radius of the maximum difference in Bohrs. The subsequent numbers give the charge and spin density differences with the radius:


dist vrs  1.39E-07  8.22  6.35E-09  2.81  4.92E-09  2.81
The final part for each atomic calculation includes a summary of the atomic occupations, together with eigenvalues and accuracy estimates:


 1s 2.00 -18.756782 -6.85E-09Ha -510.398eV
 2s 2.00 -0.874078 -2.75E-09Ha -23.785eV
 2p 4.00 -0.341238 -2.67E-09Ha -9.286eV
On supplementary basis function generation, information on the residual norm (after orthogonalization) and possible rejection of the basis function is displayed. For example, the C+2 ion output is:


input as read:
6.,1,0,1,-1, 
interpreted as:
6.0  Carbon        1  0  1 -1
n, L, delta occ  2  1  -2.000   0.000
This indicates that two alpha electrons are removed from the 2p orbital. After convergence, the following output appears:


orthogonalized against n=1  0.999997
orthogonalized against n=2  0.001726
1s  2.00     -11.237952  4.37E-10Ha  -305.803eV  3.13E-06 residual
rejected as basisfunction, norm after orthogonalization too small
orthogonalized against n=1 -0.001924
orthogonalized against n=2  0.984883
2s  2.00      -1.478535  7.79E-10Ha   -40.233eV  3.00E-02 residual
orthogonalized against n=2  0.954220
2p  0.00      -1.173406  8.16E-10Ha   -31.930eV  8.95E-02 residual
This indicates that the 1s function of the ion is linearly correlated with the basis functions of the neutral atom and is rejected. The 2s and 2p functions are retained.


orthogonalized against n=1  0.999997
orthogonalized against n=2  0.001726
1s  2.00     -11.237952  4.37E-10Ha  -305.803eV  3.13E-06 residual
rejected as basisfunction, norm after orthogonalization too small
orthogonalized against n=1 -0.001924
orthogonalized against n=2  0.984883
2s  2.00      -1.478535  7.79E-10Ha   -40.233eV  3.00E-02 residual
orthogonalized against n=2  0.954220
2p  0.00      -1.173406  8.16E-10Ha   -31.930eV  8.95E-02 residual
The output ends with several lines on atomic energy integrals:


ion charge             8.881784E-16
total energy             -37.434602Ha      -1018.657eV
sumei,eee,eze (Ha)       -21.305706    35.243079   -87.496054
kinetic energy            37.176224Ha       1011.626eV
exchange+correlation      -4.736312Ha       -128.883eV
atom time     0.034     0.558
The program then goes on to the calculation for the next atom.

File management

At the end of the DMol run the basis set and other temporary files are removed from the working directory. You can protect these files by changing the DMol execution script called dmol in the $BIOSYM/biosym_bin directory.

The following sections of the dmol script can be customized:


# this section can be customized
# remove basis set file
    /bin/ls ${job_name}.basis >& /dev/null
    if ($status == 0) then
      rm -f ${job_name}.basis
    endif
# remove inatom file
    /bin/ls ${job_name}.inatom >& /dev/null
    if ($status == 0) then
      rm -f ${job_name}.inatom
    endif
# remove outatom file
    /bin/ls ${job_name}.outatom >& /dev/null
    if ($status == 0) then
      rm -f ${job_name}.outatom
    endif

Basis set summary

 The list shown below is a summary of the basis functions generated from the input atom92.inp, which is supplied with DMol. (The energies in the example correspond to VWN Hamiltonian.)

The tables below begin with a line summarizing the basis set. First comes the atom name. This is followed by nbas=, which indicates its position in the .basis file. This should be equal to the atomic number of the atom, indicated by z=. The number of radial functions indicates how many atomic orbitals are available for use as basis sets for this atom. Finally, the spin energy (in Hartrees) appears. This is the difference in energy between a spin-restricted and spin-unrestricted atomic calculation.

The subsequent lines give information for each atomic orbital. The first two numbers give the principal and angular momentum quantum numbers (n and L). These are followed by the occupation of the atomic orbital. An occupation of zero indicates orbitals from supplementary calculations, that is, ionic or hydrogenic basis function calculations. Last comes the energy in both Hartrees and electron volts.

For example, for carbon the 1s, 2s, and 2p orbitals appear with occupations of 2.0 each. Next come a second 2s and 2p orbital--these were generated by an ionic calculation. Following this appears a 3d, 2p, and 1s orbital generated from a hydrogenic calculation using z = 5. Last comes a second set of 3d, 2p, and 1s orbitals, generated from a hydrogenic z = 7 calculation.

(Jump to below this list.) 


Hydrogen     nbas= 1  z= 1.  5 radial functions,  spin energy= -0.033
   n=1  L=0  occ= 1.00 e=      -0.233471        -6.3531
   n=1  L=0  occ= 0.00 e=      -0.845000       -22.9936
   n=2  L=1  occ= 0.00 e=      -0.211250        -5.7484
   n=2  L=1  occ= 0.00 e=      -2.000000       -54.4228  
   n=1  L=0  occ= 0.00 e=      -8.000000      -217.6912  
 Helium       nbas= 2  z= 2.  5 radial functions,  spin energy=  0.000
   n=1  L=0  occ= 2.00 e=      -0.570425       -15.5221
   n=1  L=0  occ= 0.00 e=      -2.000000       -54.4228
   n=2  L=1  occ= 0.00 e=      -0.500000       -13.6057
   n=2  L=1  occ= 0.00 e=      -2.000000       -54.4228  
   n=1  L=0  occ= 0.00 e=      -8.000000      -217.6912  
 Lithium      nbas= 3  z= 3. 10 radial functions,  spin energy= -0.009
   n=1  L=0  occ= 2.00 e=      -1.878565       -51.1184
   n=2  L=0  occ= 1.00 e=      -0.105540        -2.8719
   n=2  L=0  occ= 0.00 e=      -0.239927        -6.5287
   n=2  L=1  occ= 0.00 e=      -0.167949        -4.5701
   n=3  L=2  occ= 0.00 e=      -1.388889       -37.7936
   n=2  L=1  occ= 0.00 e=      -3.125000       -85.0356
   n=1  L=0  occ= 0.00 e=     -12.500000      -340.1425  
   n=3  L=2  occ= 0.00 e=      -2.722222       -74.0755
   n=2  L=1  occ= 0.00 e=      -6.124999      -166.6698  
   n=1  L=0  occ= 0.00 e=     -24.500000      -666.6792  
 Beryllium    nbas= 4  z= 4. 10 radial functions,  spin energy=  0.000
   n=1  L=0  occ= 2.00 e=      -3.856411      -104.9383
   n=2  L=0  occ= 2.00 e=      -0.205744        -5.5986
   n=2  L=0  occ= 0.00 e=      -0.501175       -13.6377
   n=2  L=1  occ= 0.00 e=      -0.360797        -9.8178
   n=3  L=2  occ= 0.00 e=      -1.388889       -37.7936
   n=2  L=1  occ= 0.00 e=      -3.125000       -85.0356
   n=1  L=0  occ= 0.00 e=     -12.500000      -340.1425  
   n=3  L=2  occ= 0.00 e=      -2.722222       -74.0755
   n=2  L=1  occ= 0.00 e=      -6.124999      -166.6698  
   n=1  L=0  occ= 0.00 e=     -24.500000      -666.6792  
 Boron        nbas= 5  z= 5. 11 radial functions,  spin energy= -0.009
   n=1  L=0  occ= 2.00 e=      -6.564347      -178.6250  
   n=2  L=0  occ= 2.00 e=      -0.344701        -9.3798
   n=2  L=1  occ= 1.00 e=      -0.136603        -3.7172
   n=2  L=0  occ= 0.00 e=      -1.151191       -31.3255
   n=2  L=1  occ= 0.00 e=      -0.937633       -25.5143
   n=3  L=2  occ= 0.00 e=      -1.388889       -37.7936
   n=2  L=1  occ= 0.00 e=      -3.125000       -85.0356  
   n=1  L=0  occ= 0.00 e=     -12.500000      -340.1425  
   n=3  L=2  occ= 0.00 e=      -2.722222       -74.0755  
   n=2  L=1  occ= 0.00 e=      -6.124999      -166.6698  
   n=1  L=0  occ= 0.00 e=     -24.500000      -666.6792  
 Carbon       nbas= 6  z= 6. 10 radial functions,  spin energy= -0.044
   n=1  L=0  occ= 2.00 e=      -9.947718      -270.6913  
   n=2  L=0  occ= 2.00 e=      -0.500866       -13.6293
   n=2  L=1  occ= 2.00 e=      -0.199186        -5.4201
   n=2  L=0  occ= 0.00 e=      -1.475702       -40.1559
   n=2  L=1  occ= 0.00 e=      -1.170582       -31.8532
   n=3  L=2  occ= 0.00 e=      -1.388889       -37.7936
   n=2  L=1  occ= 0.00 e=      -3.125000       -85.0356  
   n=1  L=0  occ= 0.00 e=     -12.500000      -340.1425  
   n=3  L=2  occ= 0.00 e=      -2.722222       -74.0755  
   n=2  L=1  occ= 0.00 e=      -6.124999      -166.6698  
 Nitrogen     nbas= 7  z= 7. 10 radial functions,  spin energy= -0.112
   n=1  L=0  occ= 2.00 e=     -14.011501      -381.2725  
   n=2  L=0  occ= 2.00 e=      -0.676151       -18.3990
   n=2  L=1  occ= 3.00 e=      -0.266297        -7.2463
   n=2  L=0  occ= 0.00 e=      -1.795835       -48.8672
   n=2  L=1  occ= 0.00 e=      -1.382823       -37.6286
   n=3  L=2  occ= 0.00 e=      -1.388889       -37.7936
   n=2  L=1  occ= 0.00 e=      -3.125000       -85.0356  
   n=1  L=0  occ= 0.00 e=     -12.500000      -340.1425  
   n=3  L=2  occ= 0.00 e=      -2.722222       -74.0755  
   n=2  L=1  occ= 0.00 e=      -6.124999      -166.6698  
 Oxygen       nbas= 8  z= 8. 10 radial functions,  spin energy= -0.054
   n=1  L=0  occ= 2.00 e=     -18.758245      -510.4380  
   n=2  L=0  occ= 2.00 e=      -0.871362       -23.7110
   n=2  L=1  occ= 4.00 e=      -0.338381        -9.2078
   n=2  L=0  occ= 0.00 e=      -2.130332       -57.9693
   n=2  L=1  occ= 0.00 e=      -1.593734       -43.3677
   n=3  L=2  occ= 0.00 e=      -1.388889       -37.7936
   n=2  L=1  occ= 0.00 e=      -3.125000       -85.0356  
   n=1  L=0  occ= 0.00 e=     -12.500000      -340.1425  
   n=3  L=2  occ= 0.00 e=      -2.722222       -74.0755  
   n=2  L=1  occ= 0.00 e=      -6.124999      -166.6698  
 Fluorine     nbas= 9  z= 9. 10 radial functions,  spin energy= -0.015
   n=1  L=0  occ= 2.00 e=     -24.189391      -658.2271  
   n=2  L=0  occ= 2.00 e=      -1.086859       -29.5749
   n=2  L=1  occ= 5.00 e=      -0.415606       -11.3092
   n=2  L=0  occ= 0.00 e=      -2.481432       -67.5232
   n=2  L=1  occ= 0.00 e=      -1.805649       -49.1342
   n=3  L=2  occ= 0.00 e=      -1.388889       -37.7936
   n=2  L=1  occ= 0.00 e=      -3.125000       -85.0356  
   n=1  L=0  occ= 0.00 e=     -12.500000      -340.1425  
   n=3  L=2  occ= 0.00 e=      -2.722222       -74.0755  
   n=2  L=1  occ= 0.00 e=      -6.124999      -166.6698  
 Neon         nbas=10  z=10. 10 radial functions,  spin energy=  0.000
   n=1  L=0  occ= 2.00 e=     -30.305855      -824.6646  
   n=2  L=0  occ= 2.00 e=      -1.322808       -35.9955
   n=2  L=1  occ= 6.00 e=      -0.498034       -13.5522
   n=2  L=0  occ= 0.00 e=      -3.266696       -88.8914
   n=2  L=1  occ= 0.00 e=      -2.472214       -67.2724
   n=3  L=2  occ= 0.00 e=      -1.388889       -37.7936
   n=2  L=1  occ= 0.00 e=      -3.125000       -85.0356  
   n=1  L=0  occ= 0.00 e=     -12.500000      -340.1425  
   n=3  L=2  occ= 0.00 e=      -2.722222       -74.0755  
   n=2  L=1  occ= 0.00 e=      -6.124999      -166.6698  
 Sodium       nbas=11  z=11.  9 radial functions,  spin energy= -0.008
   n=1  L=0  occ= 2.00 e=     -37.719977     -1026.4132  
   n=2  L=0  occ= 2.00 e=      -2.063402       -56.1481  
   n=2  L=1  occ= 6.00 e=      -1.060638       -28.8614
   n=3  L=0  occ= 1.00 e=      -0.103416        -2.8141
   n=2  L=0  occ= 0.00 e=      -3.237505       -88.0970  
   n=2  L=1  occ= 0.00 e=      -2.236742       -60.8649
   n=3  L=0  occ= 0.00 e=      -0.626276       -17.0418
   n=3  L=1  occ= 0.00 e=      -0.452324       -12.3084  
   n=3  L=2  occ= 0.00 e=      -0.260803        -7.0968
 Magnesium    nbas=12  z=12.  7 radial functions,  spin energy=  0.000
   n=1  L=0  occ= 2.00 e=     -45.973167     -1250.9941  
   n=2  L=0  occ= 2.00 e=      -2.903746       -79.0150  
   n=2  L=1  occ= 6.00 e=      -1.718970       -46.7756
   n=3  L=0  occ= 2.00 e=      -0.175427        -4.7736
   n=3  L=0  occ= 0.00 e=      -0.657457       -17.8903
   n=3  L=1  occ= 0.00 e=      -0.463094       -12.6014  
   n=3  L=2  occ= 0.00 e=      -0.254927        -6.9369
 Aluminum     nbas=13  z=13.  8 radial functions,  spin energy= -0.006
   n=1  L=0  occ= 2.00 e=     -55.156045     -1500.8730  
   n=2  L=0  occ= 2.00 e=      -3.934828      -107.0722  
   n=2  L=1  occ= 6.00 e=      -2.564019       -69.7705
   n=3  L=0  occ= 2.00 e=      -0.286884        -7.8065
   n=3  L=1  occ= 1.00 e=      -0.102546        -2.7904
   n=3  L=0  occ= 0.00 e=      -0.877774       -23.8855
   n=3  L=1  occ= 0.00 e=      -0.639090       -17.3905
   n=3  L=2  occ= 0.00 e=      -0.354504        -9.6466
 Silicon      nbas=14  z=14.  8 radial functions,  spin energy= -0.025
   n=1  L=0  occ= 2.00 e=     -65.184426     -1773.7592  
   n=2  L=0  occ= 2.00 e=      -5.075056      -138.0994  
   n=2  L=1  occ= 6.00 e=      -3.514939       -95.6464
   n=3  L=0  occ= 2.00 e=      -0.398139       -10.8339
   n=3  L=1  occ= 2.00 e=      -0.153293        -4.1713
   n=3  L=0  occ= 0.00 e=      -1.051059       -28.6008
   n=3  L=1  occ= 0.00 e=      -0.759425       -20.6650
   n=3  L=2  occ= 0.00 e=      -0.396362       -10.7856
 Phosphorus   nbas=15  z=15.  8 radial functions,  spin energy= -0.060
   n=1  L=0  occ= 2.00 e=     -76.061897     -2069.7504  
   n=2  L=0  occ= 2.00 e=      -6.329346      -172.2303  
   n=2  L=1  occ= 6.00 e=      -4.576617      -124.5361
   n=3  L=0  occ= 2.00 e=      -0.512364       -13.9421
   n=3  L=1  occ= 3.00 e=      -0.206080        -5.6077
   n=3  L=0  occ= 0.00 e=      -1.246546       -33.9203
   n=3  L=1  occ= 0.00 e=      -0.896798       -24.4031
   n=3  L=2  occ= 0.00 e=      -0.445449       -12.1213
 Sulfur       nbas= 1  z=16.  8 radial functions,  spin energy= -0.028
   n=1  L=0  occ= 2.00 e=     -87.789937     -2388.8868  
   n=2  L=0  occ= 2.00 e=      -7.699940      -209.5261  
   n=2  L=1  occ= 6.00 e=      -5.751258      -156.4997
   n=3  L=0  occ= 2.00 e=      -0.630912       -17.1680
   n=3  L=1  occ= 4.00 e=      -0.261676        -7.1206
   n=3  L=0  occ= 0.00 e=      -1.442798       -39.2605
   n=3  L=1  occ= 0.00 e=      -1.032118       -28.0854
   n=3  L=2  occ= 0.00 e=      -0.485455       -13.2099
 Chlorine     nbas= 2  z=17.  8 radial functions,  spin energy= -0.007
   n=1  L=0  occ= 2.00 e=    -100.369229     -2731.1869  
   n=2  L=0  occ= 2.00 e=      -9.187993      -250.0181  
   n=2  L=1  occ= 6.00 e=      -7.039983      -191.5678
   n=3  L=0  occ= 2.00 e=      -0.754458       -20.5299
   n=3  L=1  occ= 5.00 e=      -0.320380        -8.7180
   n=3  L=0  occ= 0.00 e=      -1.641864       -44.6774
   n=3  L=1  occ= 0.00 e=      -1.167752       -31.7762
   n=3  L=2  occ= 0.00 e=      -0.519598       -14.1390
 Argon        nbas= 3  z=18.  8 radial functions,  spin energy=  0.000
   n=1  L=0  occ= 2.00 e=    -113.800134     -3096.6605  
   n=2  L=0  occ= 2.00 e=     -10.794173      -293.7245  
   n=2  L=1  occ= 6.00 e=      -8.443440      -229.7578
   n=3  L=0  occ= 2.00 e=      -0.883384       -24.0381
   n=3  L=1  occ= 6.00 e=      -0.382330       -10.4037
   n=3  L=0  occ= 0.00 e=      -1.844776       -50.1989
   n=3  L=1  occ= 0.00 e=      -1.304742       -35.5038
   n=3  L=2  occ= 0.00 e=      -0.549139       -14.9428
 Potassium    nbas= 4  z=19. 10 radial functions,  spin energy= -0.005
   n=1  L=0  occ= 2.00 e=    -128.414963     -3494.3504  
   n=2  L=0  occ= 2.00 e=     -12.839007      -349.3673  
   n=2  L=1  occ= 6.00 e=     -10.283857      -279.8381  
   n=3  L=0  occ= 2.00 e=      -1.281902       -34.8823
   n=3  L=1  occ= 6.00 e=      -0.693782       -18.8788
   n=4  L=0  occ= 1.00 e=      -0.088818        -2.4169
   n=3  L=1  occ= 0.00 e=      -1.443661       -39.2840
   n=4  L=0  occ= 0.00 e=      -0.504490       -13.7279
   n=4  L=1  occ= 0.00 e=      -0.372679       -10.1411  
   n=3  L=2  occ= 0.00 e=      -0.574752       -15.6398
 Calcium      nbas= 5  z=20.  9 radial functions,  spin energy=  0.000
   n=1  L=0  occ= 2.00 e=    -143.935182     -3916.6772  
   n=2  L=0  occ= 2.00 e=     -15.046906      -409.4473  
   n=2  L=1  occ= 6.00 e=     -12.285377      -334.3023  
   n=3  L=0  occ= 2.00 e=      -1.706331       -46.4317
   n=3  L=1  occ= 6.00 e=      -1.030573       -28.0433
   n=4  L=0  occ= 2.00 e=      -0.141411        -3.8480
   n=4  L=0  occ= 0.00 e=      -0.526691       -14.3320
   n=4  L=1  occ= 0.00 e=      -0.385494       -10.4898  
   n=3  L=2  occ= 0.00 e=      -0.596854       -16.2412
 Scandium     nbas= 6  z=21. 10 radial functions,  spin energy= -0.006
   n=1  L=0  occ= 2.00 e=    -160.184109     -4358.8332  
   n=2  L=0  occ= 2.00 e=     -17.206464      -468.2119  
   n=2  L=1  occ= 6.00 e=     -14.240006      -387.4904  
   n=3  L=0  occ= 2.00 e=      -1.988378       -54.1066
   n=3  L=1  occ= 6.00 e=      -1.233165       -33.5562
   n=3  L=2  occ= 1.00 e=      -0.131080        -3.5669
   n=4  L=0  occ= 2.00 e=      -0.156478        -4.2580
   n=3  L=2  occ= 0.00 e=      -0.670718       -18.2512
   n=4  L=0  occ= 0.00 e=      -0.578249       -15.7350
   n=4  L=1  occ= 0.00 e=      -0.425974       -11.5914
 Titanium     nbas= 7  z=22. 10 radial functions,  spin energy= -0.026
   n=1  L=0  occ= 2.00 e=    -177.276644     -4823.9450  
   n=2  L=0  occ= 2.00 e=     -19.457900      -529.4766  
   n=2  L=1  occ= 6.00 e=     -16.285339      -443.1468  
   n=3  L=0  occ= 2.00 e=      -2.258006       -61.4435
   n=3  L=1  occ= 6.00 e=      -1.422947       -38.7204
   n=3  L=2  occ= 2.00 e=      -0.170010        -4.6262
   n=4  L=0  occ= 2.00 e=      -0.167106        -4.5472
   n=3  L=2  occ= 0.00 e=      -0.930320       -25.3153
   n=4  L=0  occ= 0.00 e=      -0.703882       -19.1536
   n=4  L=1  occ= 0.00 e=      -0.527973       -14.3669
 Vanadium     nbas= 8  z=23. 10 radial functions,  spin energy= -0.063
   n=1  L=0  occ= 2.00 e=    -195.224015     -5312.3180  
   n=2  L=0  occ= 2.00 e=     -21.815345      -593.6260  
   n=2  L=1  occ= 6.00 e=     -18.435188      -501.6472  
   n=3  L=0  occ= 2.00 e=      -2.526903       -68.7606
   n=3  L=1  occ= 6.00 e=      -1.610515       -43.8244
   n=3  L=2  occ= 3.00 e=      -0.204634        -5.5684
   n=4  L=0  occ= 2.00 e=      -0.175968        -4.7883
   n=3  L=2  occ= 0.00 e=      -1.001024       -27.2393
   n=4  L=0  occ= 0.00 e=      -0.736999       -20.0548
   n=4  L=1  occ= 0.00 e=      -0.547805       -14.9065
 Chromium     nbas= 9  z=24. 10 radial functions,  spin energy= -0.188
   n=1  L=0  occ= 2.00 e=    -213.881192     -5820.0058  
   n=2  L=0  occ= 2.00 e=     -24.113456      -656.1608  
   n=2  L=1  occ= 6.00 e=     -20.526272      -558.5485  
   n=3  L=0  occ= 2.00 e=      -2.649084       -72.0853
   n=3  L=1  occ= 6.00 e=      -1.654229       -45.0139
   n=3  L=2  occ= 5.00 e=      -0.118123        -3.2143
   n=4  L=0  occ= 1.00 e=      -0.150445        -4.0938
   n=3  L=2  occ= 0.00 e=      -0.855979       -23.2924
   n=4  L=0  occ= 0.00 e=      -0.682052       -18.5596
   n=4  L=1  occ= 0.00 e=      -0.492022       -13.3886
 Manganese    nbas=10  z=25. 10 radial functions,  spin energy= -0.195
   n=1  L=0  occ= 2.00 e=    -233.696912     -6359.2192  
   n=2  L=0  occ= 2.00 e=     -26.866644      -731.0789  
   n=2  L=1  occ= 6.00 e=     -23.066295      -627.6661  
   n=3  L=0  occ= 2.00 e=      -3.076636       -83.7196
   n=3  L=1  occ= 6.00 e=      -1.991449       -54.1901
   n=3  L=2  occ= 5.00 e=      -0.266540        -7.2529
   n=4  L=0  occ= 2.00 e=      -0.191136        -5.2011
   n=3  L=2  occ= 0.00 e=      -1.132458       -30.8158
   n=4  L=0  occ= 0.00 e=      -0.797824       -21.7099
   n=4  L=1  occ= 0.00 e=      -0.582294       -15.8450
 Iron         nbas= 1  z=26. 10 radial functions,  spin energy= -0.130
   n=1  L=0  occ= 2.00 e=    -254.225504     -6917.8309  
   n=2  L=0  occ= 2.00 e=     -29.564858      -804.5011  
   n=2  L=1  occ= 6.00 e=     -25.551764      -695.2992  
   n=3  L=0  occ= 2.00 e=      -3.360620       -91.4472
   n=3  L=1  occ= 6.00 e=      -2.187522       -59.5255
   n=3  L=2  occ= 6.00 e=      -0.295049        -8.0287
   n=4  L=0  occ= 2.00 e=      -0.197978        -5.3872
   n=3  L=2  occ= 0.00 e=      -1.194380       -32.5007
   n=4  L=0  occ= 0.00 e=      -0.826288       -22.4844
   n=4  L=1  occ= 0.00 e=      -0.597572       -16.2608
 Cobalt       nbas= 2  z=27. 10 radial functions,  spin energy= -0.076
   n=1  L=0  occ= 2.00 e=    -275.616638     -7499.9135  
   n=2  L=0  occ= 2.00 e=     -32.379756      -881.0984  
   n=2  L=1  occ= 6.00 e=     -28.152093      -766.0577  
   n=3  L=0  occ= 2.00 e=      -3.651810       -99.3709
   n=3  L=1  occ= 6.00 e=      -2.388284       -64.9885
   n=3  L=2  occ= 7.00 e=      -0.322368        -8.7721
   n=4  L=0  occ= 2.00 e=      -0.204497        -5.5646
   n=3  L=2  occ= 0.00 e=      -1.254294       -34.1311
   n=4  L=0  occ= 0.00 e=      -0.853764       -23.2321
   n=4  L=1  occ= 0.00 e=      -0.611803       -16.6480
 Nickel       nbas= 3  z=28. 10 radial functions,  spin energy= -0.035
   n=1  L=0  occ= 2.00 e=    -297.870824     -8105.4810  
   n=2  L=0  occ= 2.00 e=     -35.312108      -960.8918  
   n=2  L=1  occ= 6.00 e=     -30.868024      -839.9620  
   n=3  L=0  occ= 2.00 e=      -3.950716      -107.5045
   n=3  L=1  occ= 6.00 e=      -2.594156       -70.5906
   n=3  L=2  occ= 8.00 e=      -0.348698        -9.4886
   n=4  L=0  occ= 2.00 e=      -0.210764        -5.7352
   n=3  L=2  occ= 0.00 e=      -1.312475       -35.7143
   n=4  L=0  occ= 0.00 e=      -0.880407       -23.9571
   n=4  L=1  occ= 0.00 e=      -0.625121       -17.0104
 Zinc         nbas= 4  z=30. 10 radial functions,  spin energy=  0.000
   n=1  L=0  occ= 2.00 e=    -344.969755     -9387.1087  
   n=2  L=0  occ= 2.00 e=     -41.531318     -1130.1251  
   n=2  L=1  occ= 6.00 e=     -36.648760      -997.2639  
   n=3  L=0  occ= 2.00 e=      -4.573040      -124.4388
   n=3  L=1  occ= 6.00 e=      -3.022362       -82.2427
   n=3  L=2  occ=10.00 e=      -0.398944       -10.8558
   n=4  L=0  occ= 2.00 e=      -0.222725        -6.0606
   n=3  L=2  occ= 0.00 e=      -1.424445       -38.7611
   n=4  L=0  occ= 0.00 e=      -0.931630       -25.3510
   n=4  L=1  occ= 0.00 e=      -0.649415       -17.6715
 Gallium      nbas= 5  z=31. 12 radial functions,  spin energy= -0.005
   n=1  L=0  occ= 2.00 e=    -370.170639    -10072.8599  
   n=2  L=0  occ= 2.00 e=     -45.200865     -1229.9786  
   n=2  L=1  occ= 6.00 e=     -40.093336     -1090.9956  
   n=3  L=0  occ= 2.00 e=      -5.241644      -142.6325
   n=3  L=1  occ= 6.00 e=      -3.584666       -97.5438
   n=3  L=2  occ=10.00 e=      -0.736205       -20.0332
   n=4  L=0  occ= 2.00 e=      -0.328019        -8.9259
   n=4  L=1  occ= 1.00 e=      -0.101635        -2.7656
   n=3  L=2  occ= 0.00 e=      -1.787856       -48.6501
   n=4  L=0  occ= 0.00 e=      -1.045637       -28.4532
   n=4  L=1  occ= 0.00 e=      -0.727629       -19.7998
   n=4  L=2  occ= 0.00 e=      -0.333561        -9.0767
 Germanium    nbas= 6  z=32. 12 radial functions,  spin energy= -0.023
   n=1  L=0  occ= 2.00 e=    -396.292991    -10783.6856  
   n=2  L=0  occ= 2.00 e=     -49.055278     -1334.8626  
   n=2  L=1  occ= 6.00 e=     -43.720124     -1189.6856  
   n=3  L=0  occ= 2.00 e=      -5.961470      -162.2199
   n=3  L=1  occ= 6.00 e=      -4.194820      -114.1469
   n=3  L=2  occ=10.00 e=      -1.117316       -30.4037
   n=4  L=0  occ= 2.00 e=      -0.426523       -11.6063
   n=4  L=1  occ= 2.00 e=      -0.149882        -4.0785
   n=3  L=2  occ= 0.00 e=      -2.252517       -61.2941
   n=4  L=0  occ= 0.00 e=      -1.190853       -32.4048
   n=4  L=1  occ= 0.00 e=      -0.830249       -22.5922
   n=4  L=2  occ= 0.00 e=      -0.373933       -10.1752
 Arsenic      nbas= 7  z=33. 12 radial functions,  spin energy= -0.052
   n=1  L=0  occ= 2.00 e=    -423.336659    -11519.5815  
   n=2  L=0  occ= 2.00 e=     -53.093081     -1444.7369  
   n=2  L=1  occ= 6.00 e=     -47.527864     -1293.2995  
   n=3  L=0  occ= 2.00 e=      -6.730754      -183.1532
   n=3  L=1  occ= 6.00 e=      -4.851724      -132.0222
   n=3  L=2  occ=10.00 e=      -1.542769       -41.9809
   n=4  L=0  occ= 2.00 e=      -0.523670       -14.2498
   n=4  L=1  occ= 3.00 e=      -0.197497        -5.3742
   n=3  L=2  occ= 0.00 e=      -2.760238       -75.1099
   n=4  L=0  occ= 0.00 e=      -1.335131       -36.3308
   n=4  L=1  occ= 0.00 e=      -0.929989       -25.3063
   n=4  L=2  occ= 0.00 e=      -0.406514       -11.0618
 Selenium     nbas= 8  z=34. 12 radial functions,  spin energy= -0.023
   n=1  L=0  occ= 2.00 e=    -451.300260    -12280.5101  
   n=2  L=0  occ= 2.00 e=     -57.311945     -1559.5380  
   n=2  L=1  occ= 6.00 e=     -51.514384     -1401.7783  
   n=3  L=0  occ= 2.00 e=      -7.547186      -205.3695
   n=3  L=1  occ= 6.00 e=      -5.553516      -151.1189
   n=3  L=2  occ=10.00 e=      -2.011395       -54.7329
   n=4  L=0  occ= 2.00 e=      -0.621248       -16.9050
   n=4  L=1  occ= 4.00 e=      -0.245807        -6.6887
   n=3  L=2  occ= 0.00 e=      -3.309507       -90.0563
   n=4  L=0  occ= 0.00 e=      -1.479611       -40.2623
   n=4  L=1  occ= 0.00 e=      -1.028863       -27.9968
   n=4  L=2  occ= 0.00 e=      -0.435355       -11.8466
 Bromine      nbas= 1  z=35. 11 radial functions,  spin energy= -0.006
   n=1  L=0  occ= 2.00 e=    -480.182645    -13066.4402  
   n=2  L=0  occ= 2.00 e=     -61.710018     -1679.2158  
   n=2  L=1  occ= 6.00 e=     -55.677957     -1515.0749  
   n=3  L=0  occ= 2.00 e=      -8.409058      -228.8222
   n=3  L=1  occ= 6.00 e=      -6.298804      -171.3992
   n=3  L=2  occ=10.00 e=      -2.522114       -68.6303
   n=4  L=0  occ= 2.00 e=      -0.720067       -19.5940
   n=4  L=1  occ= 5.00 e=      -0.295335        -8.0365
   n=4  L=0  occ= 0.00 e=      -1.624923       -44.2164
   n=4  L=1  occ= 0.00 e=      -1.127743       -30.6875
   n=4  L=2  occ= 0.00 e=      -0.461782       -12.5657
 Krypton      nbas= 2  z=36. 11 radial functions,  spin energy=  0.000
   n=1  L=0  occ= 2.00 e=    -509.982993    -13877.3492  
   n=2  L=0  occ= 2.00 e=     -66.285950     -1803.7332  
   n=2  L=1  occ= 6.00 e=     -60.017325     -1633.1552  
   n=3  L=0  occ= 2.00 e=      -9.315193      -253.4794
   n=3  L=1  occ= 6.00 e=      -7.086634      -192.8372
   n=3  L=2  occ=10.00 e=      -3.074114       -83.6509
   n=4  L=0  occ= 2.00 e=      -0.820575       -22.3290
   n=4  L=1  occ= 6.00 e=      -0.346341        -9.4244
   n=4  L=0  occ= 0.00 e=      -1.771485       -48.2046
   n=4  L=1  occ= 0.00 e=      -1.227130       -33.3919
   n=4  L=2  occ= 0.00 e=      -0.486464       -13.2374
 Rubidium     nbas= 3  z=37. 13 radial functions,  spin energy= -0.005
   n=1  L=0  occ= 2.00 e=    -540.957129    -14720.1987  
   n=2  L=0  occ= 2.00 e=     -71.291208     -1939.9333  
   n=2  L=1  occ= 6.00 e=     -64.784684     -1762.8817  
   n=3  L=0  occ= 2.00 e=     -10.513870      -286.0971  
   n=3  L=1  occ= 6.00 e=      -8.165424      -222.1926  
   n=3  L=2  occ=10.00 e=      -3.915523      -106.5468  
   n=4  L=0  occ= 2.00 e=      -1.135059       -30.8865
   n=4  L=1  occ= 6.00 e=      -0.592178       -16.1140
   n=5  L=0  occ= 1.00 e=      -0.085380        -2.3233
   n=4  L=1  occ= 0.00 e=      -1.243735       -33.8438
   n=5  L=0  occ= 0.00 e=      -0.472250       -12.8506
   n=4  L=2  occ= 0.00 e=      -0.480123       -13.0648
   n=5  L=1  occ= 0.00 e=      -0.344356        -9.3704  
 Strontium    nbas= 4  z=38. 12 radial functions,  spin energy=  0.000
   n=1  L=0  occ= 2.00 e=    -572.870177    -15588.5973  
   n=2  L=0  occ= 2.00 e=     -76.491822     -2081.4493  
   n=2  L=1  occ= 6.00 e=     -69.745940     -1897.8844  
   n=3  L=0  occ= 2.00 e=     -11.771588      -320.3213  
   n=3  L=1  occ= 6.00 e=      -9.301864      -253.1167  
   n=3  L=2  occ=10.00 e=      -4.813506      -130.9822  
   n=4  L=0  occ= 2.00 e=      -1.455319       -39.6013
   n=4  L=1  occ= 6.00 e=      -0.844489       -22.9797
   n=5  L=0  occ= 2.00 e=      -0.131793        -3.5863
   n=5  L=0  occ= 0.00 e=      -0.489267       -13.3136
   n=4  L=2  occ= 0.00 e=      -0.502260       -13.6672
   n=5  L=1  occ= 0.00 e=      -0.354931        -9.6582  
 Yttrium      nbas= 5  z=39. 13 radial functions,  spin energy= -0.005
   n=1  L=0  occ= 2.00 e=    -605.631987    -16480.0919  
   n=2  L=0  occ= 2.00 e=     -81.789101     -2225.5956  
   n=2  L=1  occ= 6.00 e=     -74.803199     -2035.4995  
   n=3  L=0  occ= 2.00 e=     -12.992219      -353.5364  
   n=3  L=1  occ= 6.00 e=     -10.399926      -282.9965  
   n=3  L=2  occ=10.00 e=      -5.671507      -154.3296  
   n=4  L=0  occ= 2.00 e=      -1.697125       -46.1811
   n=4  L=1  occ= 6.00 e=      -1.024490       -27.8778
   n=4  L=2  occ= 1.00 e=      -0.108692        -2.9577
   n=5  L=0  occ= 2.00 e=      -0.150727        -4.1015
   n=4  L=2  occ= 0.00 e=      -0.581909       -15.8346
   n=5  L=0  occ= 0.00 e=      -0.544274       -14.8104
   n=5  L=1  occ= 0.00 e=      -0.400601       -10.9009
 Zirconium    nbas= 6  z=40. 13 radial functions,  spin energy= -0.019
   n=1  L=0  occ= 2.00 e=    -639.292243    -17396.0344  
   n=2  L=0  occ= 2.00 e=     -87.237058     -2373.8421  
   n=2  L=1  occ= 6.00 e=     -80.010039     -2177.1849  
   n=3  L=0  occ= 2.00 e=     -14.230433      -387.2300  
   n=3  L=1  occ= 6.00 e=     -11.514413      -313.3233  
   n=3  L=2  occ=10.00 e=      -6.544651      -178.0891  
   n=4  L=0  occ= 2.00 e=      -1.918971       -52.2179
   n=4  L=1  occ= 6.00 e=      -1.186595       -32.2889
   n=4  L=2  occ= 2.00 e=      -0.150674        -4.1000
   n=5  L=0  occ= 2.00 e=      -0.162391        -4.4189
   n=4  L=2  occ= 0.00 e=      -0.751595       -20.4519
   n=5  L=0  occ= 0.00 e=      -0.640507       -17.4291
   n=5  L=1  occ= 0.00 e=      -0.478225       -13.0132
 Niobium      nbas= 7  z=41. 13 radial functions,  spin energy= -0.099
   n=1  L=0  occ= 2.00 e=    -673.762537    -18334.0193  
   n=2  L=0  occ= 2.00 e=     -92.740856     -2523.6082  
   n=2  L=1  occ= 6.00 e=     -85.272170     -2320.3748  
   n=3  L=0  occ= 2.00 e=     -15.393727      -418.8848  
   n=3  L=1  occ= 6.00 e=     -12.552851      -341.5806  
   n=3  L=2  occ=10.00 e=      -7.339846      -199.7275  
   n=4  L=0  occ= 2.00 e=      -2.036691       -55.4212
   n=4  L=1  occ= 6.00 e=      -1.250046       -34.0155
   n=4  L=2  occ= 4.00 e=      -0.125252        -3.4083
   n=5  L=0  occ= 1.00 e=      -0.144272        -3.9258
   n=4  L=2  occ= 0.00 e=      -0.720210       -19.5979
   n=5  L=0  occ= 0.00 e=      -0.613400       -16.6915
   n=5  L=1  occ= 0.00 e=      -0.448199       -12.1961
 Molybdenum   nbas= 8  z=42. 13 radial functions,  spin energy= -0.149
   n=1  L=0  occ= 2.00 e=    -709.232123    -19299.1962  
   n=2  L=0  occ= 2.00 e=     -98.503634     -2680.4214  
   n=2  L=1  occ= 6.00 e=     -90.791536     -2470.5644  
   n=3  L=0  occ= 2.00 e=     -16.681545      -453.9281  
   n=3  L=1  occ= 6.00 e=     -13.714804      -373.1990  
   n=3  L=2  occ=10.00 e=      -8.257729      -224.7043  
   n=4  L=0  occ= 2.00 e=      -2.234822       -60.8126
   n=4  L=1  occ= 6.00 e=      -1.390045       -37.8251
   n=4  L=2  occ= 5.00 e=      -0.153347        -4.1728
   n=5  L=0  occ= 1.00 e=      -0.147880        -4.0240
   n=4  L=2  occ= 0.00 e=      -0.784451       -21.3460
   n=5  L=0  occ= 0.00 e=      -0.640138       -17.4191
   n=5  L=1  occ= 0.00 e=      -0.465171       -12.6580
 Technetium   nbas= 1  z=43. 13 radial functions,  spin energy= -0.137
   n=1  L=0  occ= 2.00 e=    -745.742030    -20292.6818  
   n=2  L=0  occ= 2.00 e=    -104.567503     -2845.4277  
   n=2  L=1  occ= 6.00 e=     -96.610205     -2628.8985  
   n=3  L=0  occ= 2.00 e=     -18.135303      -493.4869  
   n=3  L=1  occ= 6.00 e=     -15.041732      -409.3065  
   n=3  L=2  occ=10.00 e=      -9.339869      -254.1509  
   n=4  L=0  occ= 2.00 e=      -2.550710       -69.4084
   n=4  L=1  occ= 6.00 e=      -1.643225       -44.7145
   n=4  L=2  occ= 5.00 e=      -0.270263        -7.3542
   n=5  L=0  occ= 2.00 e=      -0.183636        -4.9970
   n=4  L=2  occ= 0.00 e=      -0.971592       -26.4384
   n=5  L=0  occ= 0.00 e=      -0.726241       -19.7620
   n=5  L=1  occ= 0.00 e=      -0.532581       -14.4923
 Ruthenium    nbas= 1  z=44. 13 radial functions,  spin energy= -0.063
   n=1  L=0  occ= 2.00 e=    -782.918627    -21304.3089  
   n=2  L=0  occ= 2.00 e=    -110.536047     -3007.8402  
   n=2  L=1  occ= 6.00 e=    -102.333641     -2784.6413  
   n=3  L=0  occ= 2.00 e=     -19.366689      -526.9947  
   n=3  L=1  occ= 6.00 e=     -16.145209      -439.3337  
   n=3  L=2  occ=10.00 e=     -10.195676      -277.4386  
   n=4  L=0  occ= 2.00 e=      -2.628359       -71.5213
   n=4  L=1  occ= 6.00 e=      -1.667543       -45.3762
   n=4  L=2  occ= 7.00 e=      -0.210375        -5.7246
   n=5  L=0  occ= 1.00 e=      -0.152833        -4.1588
   n=4  L=2  occ= 0.00 e=      -0.907759       -24.7014
   n=5  L=0  occ= 0.00 e=      -0.685222       -18.6458
   n=5  L=1  occ= 0.00 e=      -0.492123       -13.3914
 Rhodium      nbas= 2  z=45. 13 radial functions,  spin energy= -0.034
   n=1  L=0  occ= 2.00 e=    -821.136778    -22344.2781  
   n=2  L=0  occ= 2.00 e=    -116.806943     -3178.4800  
   n=2  L=1  occ= 6.00 e=    -108.357657     -2948.5631  
   n=3  L=0  occ= 2.00 e=     -20.765600      -565.0610  
   n=3  L=1  occ= 6.00 e=     -17.415289      -473.8943  
   n=3  L=2  occ=10.00 e=     -11.217258      -305.2372  
   n=4  L=0  occ= 2.00 e=      -2.825500       -76.8858
   n=4  L=1  occ= 6.00 e=      -1.806448       -49.1560
   n=4  L=2  occ= 8.00 e=      -0.239422        -6.5150
   n=5  L=0  occ= 1.00 e=      -0.154623        -4.2075
   n=4  L=2  occ= 0.00 e=      -0.967719       -26.3330
   n=5  L=0  occ= 0.00 e=      -0.704830       -19.1794
   n=5  L=1  occ= 0.00 e=      -0.503174       -13.6921
 Palladium    nbas= 3  z=46. 13 radial functions,  spin energy=  0.000
   n=1  L=0  occ= 2.00 e=    -860.134915    -23405.4719  
   n=2  L=0  occ= 2.00 e=    -123.105069     -3349.8608  
   n=2  L=1  occ= 6.00 e=    -114.408277     -3113.2089  
   n=3  L=0  occ= 2.00 e=     -22.060893      -600.3077  
   n=3  L=1  occ= 6.00 e=     -18.580786      -505.6091  
   n=3  L=2  occ=10.00 e=     -12.132204      -330.1342  
   n=4  L=0  occ= 2.00 e=      -2.889167       -78.6183
   n=4  L=1  occ= 6.00 e=      -1.815205       -49.3943
   n=4  L=2  occ=10.00 e=      -0.160770        -4.3748
   n=5  L=0  occ= 0.00 e=      -0.113587        -3.0909
   n=4  L=2  occ= 0.00 e=      -1.026922       -27.9440
   n=5  L=0  occ= 0.00 e=      -0.722994       -19.6737
   n=5  L=1  occ= 0.00 e=      -0.513032       -13.9603
 Silver       nbas= 4  z=47. 13 radial functions,  spin energy= -0.006
   n=1  L=0  occ= 2.00 e=    -900.324583    -24499.0888  
   n=2  L=0  occ= 2.00 e=    -129.859799     -3533.6664  
   n=2  L=1  occ= 6.00 e=    -120.913341     -3290.2208  
   n=3  L=0  occ= 2.00 e=     -23.678432      -644.3232  
   n=3  L=1  occ= 6.00 e=     -20.067617      -546.0679  
   n=3  L=2  occ=10.00 e=     -13.367811      -363.7568  
   n=4  L=0  occ= 2.00 e=      -3.223085       -87.7046
   n=4  L=1  occ= 6.00 e=      -2.086591       -56.7791
   n=4  L=2  occ=10.00 e=      -0.298705        -8.1282
   n=5  L=0  occ= 1.00 e=      -0.157407        -4.2833
   n=4  L=2  occ= 0.00 e=      -1.085556       -29.5395
   n=5  L=0  occ= 0.00 e=      -0.739964       -20.1355
   n=5  L=1  occ= 0.00 e=      -0.521899       -14.2016
 Cadmium      nbas= 5  z=48. 13 radial functions,  spin energy=  0.000
   n=1  L=0  occ= 2.00 e=    -941.476653    -25618.8941  
   n=2  L=0  occ= 2.00 e=    -136.832484     -3723.4029  
   n=2  L=1  occ= 6.00 e=    -127.635112     -3473.1296  
   n=3  L=0  occ= 2.00 e=     -25.379904      -690.6226  
   n=3  L=1  occ= 6.00 e=     -21.637509      -588.7868  
   n=3  L=2  occ=10.00 e=     -14.685262      -399.6065  
   n=4  L=0  occ= 2.00 e=      -3.596065       -97.8539
   n=4  L=1  occ= 6.00 e=      -2.395250       -65.1781
   n=4  L=2  occ=10.00 e=      -0.470530       -12.8038
   n=5  L=0  occ= 2.00 e=      -0.204227        -5.5573
   n=4  L=2  occ= 0.00 e=      -1.314586       -35.7717
   n=5  L=0  occ= 0.00 e=      -0.830549       -22.6004
   n=5  L=1  occ= 0.00 e=      -0.592423       -16.1207
 Indium       nbas= 6  z=49. 15 radial functions,  spin energy= -0.005
   n=1  L=0  occ= 2.00 e=    -983.647457    -26766.4206  
   n=2  L=0  occ= 2.00 e=    -144.078353     -3920.5731  
   n=2  L=1  occ= 6.00 e=    -134.628839     -3663.4387  
   n=3  L=0  occ= 2.00 e=     -27.220599      -740.7105  
   n=3  L=1  occ= 6.00 e=     -23.345767      -635.2709  
   n=3  L=2  occ=10.00 e=     -16.139837      -439.1875  
   n=4  L=0  occ= 2.00 e=      -4.062637      -110.5500
   n=4  L=1  occ= 6.00 e=      -2.795823       -76.0782
   n=4  L=2  occ=10.00 e=      -0.730485       -19.8775
   n=5  L=0  occ= 2.00 e=      -0.290498        -7.9049
   n=5  L=1  occ= 1.00 e=      -0.101783        -2.7697
   n=4  L=2  occ= 0.00 e=      -1.566590       -42.6291
   n=5  L=0  occ= 0.00 e=      -0.917025       -24.9535
   n=5  L=1  occ= 0.00 e=      -0.654451       -17.8085
   n=5  L=2  occ= 0.00 e=      -0.320794        -8.7292
 Tin          nbas= 7  z=50. 15 radial functions,  spin energy= -0.019
   n=1  L=0  occ= 2.00 e=   -1026.762181    -27939.6324  
   n=2  L=0  occ= 2.00 e=    -151.523989     -4123.1793  
   n=2  L=1  occ= 6.00 e=    -141.821087     -3859.1498  
   n=3  L=0  occ= 2.00 e=     -29.125968      -792.5583  
   n=3  L=1  occ= 6.00 e=     -25.117903      -683.4932  
   n=3  L=2  occ=10.00 e=     -17.657292      -480.4796  
   n=4  L=0  occ= 2.00 e=      -4.546334      -123.7121
   n=4  L=1  occ= 6.00 e=      -3.211989       -87.4027
   n=4  L=2  occ=10.00 e=      -1.004957       -27.3463
   n=5  L=0  occ= 2.00 e=      -0.369349       -10.0505
   n=5  L=1  occ= 2.00 e=      -0.144449        -3.9307
   n=4  L=2  occ= 0.00 e=      -1.883282       -51.2467
   n=5  L=0  occ= 0.00 e=      -1.028482       -27.9864
   n=5  L=1  occ= 0.00 e=      -0.736392       -20.0383
   n=5  L=2  occ= 0.00 e=      -0.358988        -9.7686
 Antimony     nbas= 2  z=51. 14 radial functions,  spin energy= -0.043
   n=1  L=0  occ= 2.00 e=   -1070.823511    -29138.6027  
   n=2  L=0  occ= 2.00 e=    -159.171743     -4331.2854  
   n=2  L=1  occ= 6.00 e=    -149.214268     -4060.3285  
   n=3  L=0  occ= 2.00 e=     -31.098243      -846.2266  
   n=3  L=1  occ= 6.00 e=     -26.956175      -733.5151  
   n=3  L=2  occ=10.00 e=     -19.239914      -523.5449  
   n=4  L=0  occ= 2.00 e=      -5.049641      -137.4078
   n=4  L=1  occ= 6.00 e=      -3.646571       -99.2283
   n=4  L=2  occ=10.00 e=      -1.297346       -35.3026
   n=5  L=0  occ= 2.00 e=      -0.445605       -12.1255
   n=5  L=1  occ= 3.00 e=      -0.185623        -5.0511
   n=5  L=0  occ= 0.00 e=      -1.137859       -30.9627
   n=5  L=1  occ= 0.00 e=      -0.814990       -22.1770
   n=5  L=2  occ= 0.00 e=      -0.390641       -10.6299
 Tellurium    nbas= 3  z=52. 14 radial functions,  spin energy= -0.019
   n=1  L=0  occ= 2.00 e=   -1115.831836    -30363.3421  
   n=2  L=0  occ= 2.00 e=    -167.021777     -4544.8957  
   n=2  L=1  occ= 6.00 e=    -156.808582     -4266.9804  
   n=3  L=0  occ= 2.00 e=     -33.137488      -901.7173  
   n=3  L=1  occ= 6.00 e=     -28.860676      -785.3393  
   n=3  L=2  occ=10.00 e=     -20.887822      -568.3868  
   n=4  L=0  occ= 2.00 e=      -5.572848      -151.6450
   n=4  L=1  occ= 6.00 e=      -4.100077      -111.5688
   n=4  L=2  occ=10.00 e=      -1.608391       -43.7666
   n=5  L=0  occ= 2.00 e=      -0.520998       -14.1771
   n=5  L=1  occ= 4.00 e=      -0.226593        -6.1659
   n=5  L=0  occ= 0.00 e=      -1.246286       -33.9132
   n=5  L=1  occ= 0.00 e=      -0.892100       -24.2753
   n=5  L=2  occ= 0.00 e=      -0.419334       -11.4107
 Iodine       nbas= 4  z=53. 14 radial functions,  spin energy= -0.005
   n=1  L=0  occ= 2.00 e=   -1161.787070    -31613.8482  
   n=2  L=0  occ= 2.00 e=    -175.073808     -4764.0027  
   n=2  L=1  occ= 6.00 e=    -164.603791     -4479.0990  
   n=3  L=0  occ= 2.00 e=     -35.243356      -959.0209  
   n=3  L=1  occ= 6.00 e=     -30.831086      -838.9569  
   n=3  L=2  occ=10.00 e=     -22.600718      -614.9971  
   n=4  L=0  occ= 2.00 e=      -6.115816      -166.4199
   n=4  L=1  occ= 6.00 e=      -4.572515      -124.4245
   n=4  L=2  occ=10.00 e=      -1.938192       -52.7409
   n=5  L=0  occ= 2.00 e=      -0.596341       -16.2273
   n=5  L=1  occ= 5.00 e=      -0.267904        -7.2900
   n=5  L=0  occ= 0.00 e=      -1.354372       -36.8544
   n=5  L=1  occ= 0.00 e=      -0.968537       -26.3552
   n=5  L=2  occ= 0.00 e=      -0.446252       -12.1432
 Xenon        nbas= 5  z=54. 14 radial functions,  spin energy=  0.000
   n=1  L=0  occ= 2.00 e=   -1208.689018    -32890.1156  
   n=2  L=0  occ= 2.00 e=    -183.327503     -4988.5973  
   n=2  L=1  occ= 6.00 e=    -172.599587     -4696.6757  
   n=3  L=0  occ= 2.00 e=     -37.415461     -1018.1269  
   n=3  L=1  occ= 6.00 e=     -32.867037      -894.3580  
   n=3  L=2  occ=10.00 e=     -24.378260      -663.3665  
   n=4  L=0  occ= 2.00 e=      -6.678347      -181.7271
   n=4  L=1  occ= 6.00 e=      -5.063795      -137.7929
   n=4  L=2  occ=10.00 e=      -2.286682       -62.2238
   n=5  L=0  occ= 2.00 e=      -0.672089       -18.2885
   n=5  L=1  occ= 6.00 e=      -0.309835        -8.4310
   n=5  L=0  occ= 0.00 e=      -1.462515       -39.7971
   n=5  L=1  occ= 0.00 e=      -1.044768       -28.4296
   n=5  L=2  occ= 0.00 e=      -0.471988       -12.8435
 Cesium       nbas= 1  z=55. 16 radial functions,  spin energy= -0.004
   n=1  L=0  occ= 2.00 e=   -1256.738836    -34197.6183  
   n=2  L=0  occ= 2.00 e=    -191.981900     -5224.0955  
   n=2  L=1  occ= 6.00 e=    -180.995367     -4925.1366  
   n=3  L=0  occ= 2.00 e=     -39.851609     -1084.4179  
   n=3  L=1  occ= 6.00 e=     -35.166433      -956.9277  
   n=3  L=2  occ=10.00 e=     -26.418446      -718.8828  
   n=4  L=0  occ= 2.00 e=      -7.455990      -202.8879  
   n=4  L=1  occ= 6.00 e=      -5.769335      -156.9917  
   n=4  L=2  occ=10.00 e=      -2.848420       -77.5095
   n=5  L=0  occ= 2.00 e=      -0.915838       -24.9212
   n=5  L=1  occ= 6.00 e=      -0.504917       -13.7395
   n=6  L=0  occ= 1.00 e=      -0.078710        -2.1418
   n=5  L=1  occ= 0.00 e=      -1.059595       -28.8331
   n=6  L=0  occ= 0.00 e=      -0.422431       -11.4949
   n=5  L=2  occ= 0.00 e=      -0.472320       -12.8525
   n=6  L=1  occ= 0.00 e=      -0.315641        -8.5890  
 Barium       nbas= 2  z=56. 15 radial functions,  spin energy=  0.000
   n=1  L=0  occ= 2.00 e=   -1305.743290    -35531.0979  
   n=2  L=0  occ= 2.00 e=    -200.844457     -5465.2581  
   n=2  L=1  occ= 6.00 e=    -189.598492     -5159.2397  
   n=3  L=0  occ= 2.00 e=     -42.359446     -1152.6597  
   n=3  L=1  occ= 6.00 e=     -37.536928     -1021.4322  
   n=3  L=2  occ=10.00 e=     -28.528970      -776.3131  
   n=4  L=0  occ= 2.00 e=      -8.257072      -224.6865  
   n=4  L=1  occ= 6.00 e=      -6.497617      -176.8092  
   n=4  L=2  occ=10.00 e=      -3.432463       -93.4021
   n=5  L=0  occ= 2.00 e=      -1.157164       -31.4880
   n=5  L=1  occ= 6.00 e=      -0.698605       -19.0100
   n=6  L=0  occ= 2.00 e=      -0.118968        -3.2373
   n=6  L=0  occ= 0.00 e=      -0.436628       -11.8813
   n=5  L=2  occ= 0.00 e=      -0.496858       -13.5202
   n=6  L=1  occ= 0.00 e=      -0.325036        -8.8447  
 Lanthanum    nbas= 1  z=57. 17 radial functions,  spin energy= -0.004
   n=1  L=0  occ= 2.00 e=   -1355.622480    -36888.3803  
   n=2  L=0  occ= 2.00 e=    -209.831165     -5709.7989  
   n=2  L=1  occ= 6.00 e=    -198.325251     -5396.7070  
   n=3  L=0  occ= 2.00 e=     -44.856294     -1220.6024  
   n=3  L=1  occ= 6.00 e=     -39.895833     -1085.6213  
   n=3  L=2  occ=10.00 e=     -30.626733      -833.3962  
   n=4  L=0  occ= 2.00 e=      -9.000553      -244.9176  
   n=4  L=1  occ= 6.00 e=      -7.167715      -195.0435  
   n=4  L=2  occ=10.00 e=      -3.958031      -107.7035  
   n=5  L=0  occ= 2.00 e=      -1.324939       -36.0534  
   n=5  L=1  occ= 6.00 e=      -0.824494       -22.4356  
   n=5  L=2  occ= 1.00 e=      -0.141088        -3.8392  
   n=6  L=0  occ= 2.00 e=      -0.132234        -3.5983
   n=5  L=2  occ= 0.00 e=      -0.563494       -15.3335  
   n=6  L=0  occ= 0.00 e=      -0.479415       -13.0456
   n=6  L=1  occ= 0.00 e=      -0.360899        -9.8206
   n=4  L=3  occ= 0.00 e=      -0.753946       -20.5159  
 Cerium       nbas= 2  z=58. 17 radial functions,  spin energy= -0.022
   n=1  L=0  occ= 2.00 e=   -1405.895474    -38256.3786  
   n=2  L=0  occ= 2.00 e=    -218.406482     -5943.1453  
   n=2  L=1  occ= 6.00 e=    -206.652214     -5623.2953  
   n=3  L=0  occ= 2.00 e=     -46.717445     -1271.2469  
   n=3  L=1  occ= 6.00 e=     -41.622070     -1132.5946  
   n=3  L=2  occ=10.00 e=     -32.100960      -873.5119  
   n=4  L=0  occ= 2.00 e=      -9.149870      -248.9807  
   n=4  L=1  occ= 6.00 e=      -7.253894      -197.3886  
   n=4  L=2  occ=10.00 e=      -3.926262      -106.8391  
   n=4  L=3  occ= 2.00 e=      -0.125991        -3.4284  
   n=5  L=0  occ= 2.00 e=      -1.255017       -34.1508  
   n=5  L=1  occ= 6.00 e=      -0.755746       -20.5649  
   n=6  L=0  occ= 2.00 e=      -0.123017        -3.3475
   n=5  L=2  occ= 0.00 e=      -0.100805        -2.7430  
   n=6  L=0  occ= 0.00 e=      -0.452214       -12.3054
   n=6  L=1  occ= 0.00 e=      -0.335314        -9.1244
   n=5  L=2  occ= 0.00 e=      -0.511067       -13.9068  
 Praseodymium nbas= 3  z=59. 17 radial functions,  spin energy= -0.051
   n=1  L=0  occ= 2.00 e=   -1457.338103    -39656.2044  
   n=2  L=0  occ= 2.00 e=    -227.426377     -6188.5892  
   n=2  L=1  occ= 6.00 e=    -215.418319     -5861.8332  
   n=3  L=0  occ= 2.00 e=     -48.925003     -1331.3176  
   n=3  L=1  occ= 6.00 e=     -43.692539     -1188.9350  
   n=3  L=2  occ=10.00 e=     -33.914033      -922.8482  
   n=4  L=0  occ= 2.00 e=      -9.577457      -260.6160  
   n=4  L=1  occ= 6.00 e=      -7.613098      -207.1630  
   n=4  L=2  occ=10.00 e=      -4.154251      -113.0430  
   n=4  L=3  occ= 3.00 e=      -0.155143        -4.2216  
   n=5  L=0  occ= 2.00 e=      -1.296111       -35.2690  
   n=5  L=1  occ= 6.00 e=      -0.778045       -21.1717  
   n=6  L=0  occ= 2.00 e=      -0.124466        -3.3869
   n=5  L=2  occ= 0.00 e=      -0.098947        -2.6925  
   n=6  L=0  occ= 0.00 e=      -0.458194       -12.4681
   n=6  L=1  occ= 0.00 e=      -0.338771        -9.2184
   n=5  L=2  occ= 0.00 e=      -0.514801       -14.0085  
 Neodymium    nbas= 4  z=60. 17 radial functions,  spin energy= -0.095
   n=1  L=0  occ= 2.00 e=   -1509.698990    -41081.0172  
   n=2  L=0  occ= 2.00 e=    -236.613583     -6438.5859  
   n=2  L=1  occ= 6.00 e=    -224.351823     -6104.9263  
   n=3  L=0  occ= 2.00 e=     -51.161271     -1392.1696  
   n=3  L=1  occ= 6.00 e=     -45.791207     -1246.0427  
   n=3  L=2  occ=10.00 e=     -35.754553      -972.9313  
   n=4  L=0  occ= 2.00 e=     -10.000902      -272.1385  
   n=4  L=1  occ= 6.00 e=      -7.967808      -216.8152  
   n=4  L=2  occ=10.00 e=      -4.377050      -119.1057  
   n=4  L=3  occ= 4.00 e=      -0.179513        -4.8848  
   n=5  L=0  occ= 2.00 e=      -1.334940       -36.3256  
   n=5  L=1  occ= 6.00 e=      -0.798502       -21.7283  
   n=6  L=0  occ= 2.00 e=      -0.125797        -3.4231
   n=5  L=2  occ= 0.00 e=      -0.096447        -2.6245  
   n=6  L=0  occ= 0.00 e=      -0.463674       -12.6172
   n=6  L=1  occ= 0.00 e=      -0.341813        -9.3012
   n=5  L=2  occ= 0.00 e=      -0.517328       -14.0772  
 Promethium   nbas= 5  z=61. 17 radial functions,  spin energy= -0.152
   n=1  L=0  occ= 2.00 e=   -1562.980317    -42530.8765  
   n=2  L=0  occ= 2.00 e=    -245.970558     -6693.2023  
   n=2  L=1  occ= 6.00 e=    -233.455119     -6352.6397  
   n=3  L=0  occ= 2.00 e=     -53.429319     -1453.8864  
   n=3  L=1  occ= 6.00 e=     -47.921120     -1304.0006  
   n=3  L=2  occ=10.00 e=     -37.625472     -1023.8416  
   n=4  L=0  occ= 2.00 e=     -10.422767      -283.6180  
   n=4  L=1  occ= 6.00 e=      -8.320482      -226.4119  
   n=4  L=2  occ=10.00 e=      -4.596847      -125.0866  
   n=4  L=3  occ= 5.00 e=      -0.200164        -5.4467  
   n=5  L=0  occ= 2.00 e=      -1.372271       -37.3414  
   n=5  L=1  occ= 6.00 e=      -0.817701       -22.2508  
   n=6  L=0  occ= 2.00 e=      -0.127054        -3.4573
   n=5  L=2  occ= 0.00 e=      -0.093510        -2.5445  
   n=6  L=0  occ= 0.00 e=      -0.468830       -12.7575
   n=6  L=1  occ= 0.00 e=      -0.344594        -9.3769
   n=5  L=2  occ= 0.00 e=      -0.518972       -14.1219  
 Samarium     nbas= 1  z=62. 17 radial functions,  spin energy= -0.225
   n=1  L=0  occ= 2.00 e=   -1617.183462    -44005.8198  
   n=2  L=0  occ= 2.00 e=    -255.498857     -6952.4806  
   n=2  L=1  occ= 6.00 e=    -242.729731     -6605.0149  
   n=3  L=0  occ= 2.00 e=     -55.731140     -1516.5221  
   n=3  L=1  occ= 6.00 e=     -50.084244     -1362.8622  
   n=3  L=2  occ=10.00 e=     -39.528695     -1075.6310  
   n=4  L=0  occ= 2.00 e=     -10.844678      -295.0988  
   n=4  L=1  occ= 6.00 e=      -8.672671      -235.9955  
   n=4  L=2  occ=10.00 e=      -4.815003      -131.0230  
   n=4  L=3  occ= 6.00 e=      -0.217764        -5.9257  
   n=5  L=0  occ= 2.00 e=      -1.408558       -38.3288  
   n=5  L=1  occ= 6.00 e=      -0.835985       -22.7483  
   n=6  L=0  occ= 2.00 e=      -0.128260        -3.4901
   n=5  L=2  occ= 0.00 e=      -0.090253        -2.4559  
   n=6  L=0  occ= 0.00 e=      -0.473760       -12.8917
   n=6  L=1  occ= 0.00 e=      -0.347195        -9.4476
   n=5  L=2  occ= 0.00 e=      -0.519934       -14.1481  
 Europium     nbas= 2  z=63. 17 radial functions,  spin energy= -0.312
   n=1  L=0  occ= 2.00 e=   -1672.309357    -45505.8723  
   n=2  L=0  occ= 2.00 e=    -265.199544     -7216.4498  
   n=2  L=1  occ= 6.00 e=    -252.176704     -6862.0802  
   n=3  L=0  occ= 2.00 e=     -58.068134     -1580.1150  
   n=3  L=1  occ= 6.00 e=     -52.281971     -1422.6654  
   n=3  L=2  occ=10.00 e=     -41.465558     -1128.3357  
   n=4  L=0  occ= 2.00 e=     -11.267758      -306.6114  
   n=4  L=1  occ= 6.00 e=      -9.025440      -245.5948  
   n=4  L=2  occ=10.00 e=      -5.032446      -136.9399  
   n=4  L=3  occ= 7.00 e=      -0.232778        -6.3342  
   n=5  L=0  occ= 2.00 e=      -1.444094       -39.2958  
   n=5  L=1  occ= 6.00 e=      -0.853574       -23.2269  
   n=6  L=0  occ= 2.00 e=      -0.129427        -3.5219
   n=5  L=2  occ= 0.00 e=      -0.086756        -2.3608  
   n=6  L=0  occ= 0.00 e=      -0.478524       -13.0213
   n=6  L=1  occ= 0.00 e=      -0.349663        -9.5148
   n=5  L=2  occ= 0.00 e=      -0.520347       -14.1594  
 Gadolinium   nbas= 3  z=64. 17 radial functions,  spin energy= -0.362
   n=1  L=0  occ= 2.00 e=   -1728.625231    -47038.3059  
   n=2  L=0  occ= 2.00 e=    -275.363139     -7493.0154  
   n=2  L=1  occ= 6.00 e=    -262.081617     -7131.6067  
   n=3  L=0  occ= 2.00 e=     -60.764410     -1653.4844  
   n=3  L=1  occ= 6.00 e=     -54.836899     -1492.1886  
   n=3  L=2  occ=10.00 e=     -43.754594     -1190.6236  
   n=4  L=0  occ= 2.00 e=     -11.986495      -326.1693  
   n=4  L=1  occ= 6.00 e=      -9.669845      -263.1300  
   n=4  L=2  occ=10.00 e=      -5.531860      -150.5296  
   n=4  L=3  occ= 7.00 e=      -0.489013       -13.3067  
   n=5  L=0  occ= 2.00 e=      -1.608481       -43.7690  
   n=5  L=1  occ= 6.00 e=      -0.978744       -26.6330  
   n=5  L=2  occ= 1.00 e=      -0.127223        -3.4619  
   n=6  L=0  occ= 2.00 e=      -0.143627        -3.9083
   n=5  L=2  occ= 0.00 e=      -0.582884       -15.8611  
   n=6  L=0  occ= 0.00 e=      -0.520470       -14.1627
   n=6  L=1  occ= 0.00 e=      -0.384979       -10.4758
 Terbium      nbas= 4  z=65. 17 radial functions,  spin energy= -0.166
   n=1  L=0  occ= 2.00 e=   -1785.331978    -48581.3756  
   n=2  L=0  occ= 2.00 e=    -285.121021     -7758.5410  
   n=2  L=1  occ= 6.00 e=    -271.590589     -7390.3591  
   n=3  L=0  occ= 2.00 e=     -62.851567     -1710.2789  
   n=3  L=1  occ= 6.00 e=     -56.785090     -1545.2016  
   n=3  L=2  occ=10.00 e=     -45.443904     -1236.5921  
   n=4  L=0  occ= 2.00 e=     -12.120497      -329.8157  
   n=4  L=1  occ= 6.00 e=      -9.735620      -264.9198  
   n=4  L=2  occ=10.00 e=      -5.467690      -148.7835  
   n=4  L=3  occ= 9.00 e=      -0.256316        -6.9747  
   n=5  L=0  occ= 2.00 e=      -1.513676       -41.1892  
   n=5  L=1  occ= 6.00 e=      -0.887229       -24.1428  
   n=6  L=0  occ= 2.00 e=      -0.131678        -3.5831
   n=5  L=2  occ= 0.00 e=      -0.079251        -2.1565  
   n=6  L=0  occ= 0.00 e=      -0.487691       -13.2707
   n=6  L=1  occ= 0.00 e=      -0.354315        -9.6414
   n=5  L=2  occ= 0.00 e=      -0.519878       -14.1466  
 Dysprosium   nbas= 5  z=66. 17 radial functions,  spin energy= -0.108
   n=1  L=0  occ= 2.00 e=   -1843.229626    -50156.8514  
   n=2  L=0  occ= 2.00 e=    -295.342867     -8036.6917  
   n=2  L=1  occ= 6.00 e=    -281.558533     -7661.6008  
   n=3  L=0  occ= 2.00 e=     -65.299446     -1776.8891  
   n=3  L=1  occ= 6.00 e=     -59.091907     -1607.9733  
   n=3  L=2  occ=10.00 e=     -47.486742     -1292.1806  
   n=4  L=0  occ= 2.00 e=     -12.551263      -341.5374  
   n=4  L=1  occ= 6.00 e=     -10.094071      -274.6738  
   n=4  L=2  occ=10.00 e=      -5.686382      -154.7344  
   n=4  L=3  occ=10.00 e=      -0.265307        -7.2194  
   n=5  L=0  occ= 2.00 e=      -1.547984       -42.1228  
   n=5  L=1  occ= 6.00 e=      -0.903489       -24.5852  
   n=6  L=0  occ= 2.00 e=      -0.132770        -3.6129
   n=5  L=2  occ= 0.00 e=      -0.075319        -2.0495  
   n=6  L=0  occ= 0.00 e=      -0.492140       -13.3918
   n=6  L=1  occ= 0.00 e=      -0.356533        -9.7018
   n=5  L=2  occ= 0.00 e=      -0.519120       -14.1260  
 Holmium      nbas= 1  z=67. 17 radial functions,  spin energy= -0.062
   n=1  L=0  occ= 2.00 e=   -1902.051947    -51757.4889  
   n=2  L=0  occ= 2.00 e=    -305.739302     -8319.5933  
   n=2  L=1  occ= 6.00 e=    -291.700996     -7937.5913  
   n=3  L=0  occ= 2.00 e=     -67.785495     -1844.5380  
   n=3  L=1  occ= 6.00 e=     -61.436276     -1671.7669  
   n=3  L=2  occ=10.00 e=     -49.566039     -1348.7611  
   n=4  L=0  occ= 2.00 e=     -12.985510      -353.3539  
   n=4  L=1  occ= 6.00 e=     -10.455283      -284.5029  
   n=4  L=2  occ=10.00 e=      -5.906226      -160.7166  
   n=4  L=3  occ=11.00 e=      -0.272682        -7.4201  
   n=5  L=0  occ= 2.00 e=      -1.582096       -43.0510  
   n=5  L=1  occ= 6.00 e=      -0.919462       -25.0199  
   n=6  L=0  occ= 2.00 e=      -0.133845        -3.6421
   n=5  L=2  occ= 0.00 e=      -0.071308        -1.9404  
   n=6  L=0  occ= 0.00 e=      -0.496522       -13.5110
   n=6  L=1  occ= 0.00 e=      -0.358697        -9.7606
   n=5  L=2  occ= 0.00 e=      -0.518074       -14.0975  
 Erbium       nbas= 2  z=68. 17 radial functions,  spin energy= -0.028
   n=1  L=0  occ= 2.00 e=   -1961.799213    -53383.2954  
   n=2  L=0  occ= 2.00 e=    -316.310642     -8607.2542  
   n=2  L=1  occ= 6.00 e=    -302.018270     -8218.3388  
   n=3  L=0  occ= 2.00 e=     -70.310144     -1913.2372  
   n=3  L=1  occ= 6.00 e=     -63.818627     -1736.5939  
   n=3  L=2  occ=10.00 e=     -51.682192     -1406.3446  
   n=4  L=0  occ= 2.00 e=     -13.423560      -365.2738  
   n=4  L=1  occ= 6.00 e=     -10.819552      -294.4151  
   n=4  L=2  occ=10.00 e=      -6.127475      -166.7372  
   n=4  L=3  occ=12.00 e=      -0.278582        -7.5806  
   n=5  L=0  occ= 2.00 e=      -1.616082       -43.9758  
   n=5  L=1  occ= 6.00 e=      -0.935201       -25.4481  
   n=6  L=0  occ= 2.00 e=      -0.134906        -3.6710
   n=5  L=2  occ= 0.00 e=      -0.067242        -1.8298  
   n=6  L=0  occ= 0.00 e=      -0.500846       -13.6287
   n=6  L=1  occ= 0.00 e=      -0.360813        -9.8182
   n=5  L=2  occ= 0.00 e=      -0.516775       -14.0622  
 Thulium      nbas= 3  z=69. 17 radial functions,  spin energy= -0.007
   n=1  L=0  occ= 2.00 e=   -2022.471649    -55034.2771  
   n=2  L=0  occ= 2.00 e=    -327.057128     -8899.6811  
   n=2  L=1  occ= 6.00 e=    -312.510609     -8503.8500  
   n=3  L=0  occ= 2.00 e=     -72.873754     -1982.9966  
   n=3  L=1  occ= 6.00 e=     -66.239305     -1802.4640  
   n=3  L=2  occ=10.00 e=     -53.835538     -1464.9402  
   n=4  L=0  occ= 2.00 e=     -13.865678      -377.3045  
   n=4  L=1  occ= 6.00 e=     -11.187129      -304.4174  
   n=4  L=2  occ=10.00 e=      -6.350340      -172.8016  
   n=4  L=3  occ=13.00 e=      -0.283125        -7.7042  
   n=5  L=0  occ= 2.00 e=      -1.649998       -44.8988  
   n=5  L=1  occ= 6.00 e=      -0.950748       -25.8712  
   n=6  L=0  occ= 2.00 e=      -0.135953        -3.6995
   n=5  L=2  occ= 0.00 e=      -0.063144        -1.7182  
   n=6  L=0  occ= 0.00 e=      -0.505121       -13.7450
   n=6  L=1  occ= 0.00 e=      -0.362889        -9.8747
   n=5  L=2  occ= 0.00 e=      -0.515254       -14.0208  
 Ytterbium    nbas= 4  z=70. 17 radial functions,  spin energy=  0.000
   n=1  L=0  occ= 2.00 e=   -2084.069429    -56710.4387  
   n=2  L=0  occ= 2.00 e=    -337.978981     -9196.8799  
   n=2  L=1  occ= 6.00 e=    -323.178217     -8794.1305  
   n=3  L=0  occ= 2.00 e=     -75.476630     -2053.8245  
   n=3  L=1  occ= 6.00 e=     -68.698621     -1869.3854  
   n=3  L=2  occ=10.00 e=     -56.026360     -1524.5555  
   n=4  L=0  occ= 2.00 e=     -14.312090      -389.4520  
   n=4  L=1  occ= 6.00 e=     -11.558222      -314.5154  
   n=4  L=2  occ=10.00 e=      -6.574997      -178.9149  
   n=4  L=3  occ=14.00 e=      -0.286414        -7.7937  
   n=5  L=0  occ= 2.00 e=      -1.683895       -45.8211  
   n=5  L=1  occ= 6.00 e=      -0.966137       -26.2899  
   n=6  L=0  occ= 2.00 e=      -0.136990        -3.7277
   n=5  L=2  occ= 0.00 e=      -0.059032        -1.6063  
   n=6  L=0  occ= 0.00 e=      -0.509356       -13.8603
   n=6  L=1  occ= 0.00 e=      -0.364932        -9.9303
   n=5  L=2  occ= 0.00 e=      -0.513535       -13.9740  
 Lutetium     nbas= 5  z=71. 17 radial functions,  spin energy= -0.004
   n=1  L=0  occ= 2.00 e=   -2146.885392    -58419.7488  
   n=2  L=0  occ= 2.00 e=    -349.390496     -9507.4032  
   n=2  L=1  occ= 6.00 e=    -334.330896     -9097.6105  
   n=3  L=0  occ= 2.00 e=     -78.462393     -2135.0713  
   n=3  L=1  occ= 6.00 e=     -71.538740     -1946.6690  
   n=3  L=2  occ=10.00 e=     -58.593023     -1594.3980  
   n=4  L=0  occ= 2.00 e=     -15.083380      -410.4398  
   n=4  L=1  occ= 6.00 e=     -12.250875      -333.3634  
   n=4  L=2  occ=10.00 e=      -7.113396      -193.5654  
   n=4  L=3  occ=14.00 e=      -0.568098       -15.4587  
   n=5  L=0  occ= 2.00 e=      -1.872092       -50.9422  
   n=5  L=1  occ= 6.00 e=      -1.111987       -30.2587  
   n=5  L=2  occ= 1.00 e=      -0.103690        -2.8215  
   n=6  L=0  occ= 2.00 e=      -0.155112        -4.2208
   n=5  L=2  occ= 0.00 e=      -0.581940       -15.8354  
   n=6  L=0  occ= 0.00 e=      -0.557046       -15.1580
   n=6  L=1  occ= 0.00 e=      -0.405476       -11.0336
 Hafnium      nbas= 3  z=72. 17 radial functions,  spin energy= -0.018
   n=1  L=0  occ= 2.00 e=   -2210.652025    -60154.9279  
   n=2  L=0  occ= 2.00 e=    -361.006524     -9823.4915  
   n=2  L=1  occ= 6.00 e=    -345.687013     -9406.6263  
   n=3  L=0  occ= 2.00 e=     -81.522802     -2218.3493  
   n=3  L=1  occ= 6.00 e=     -74.452609     -2025.9594  
   n=3  L=2  occ=10.00 e=     -61.231481     -1666.1941  
   n=4  L=0  occ= 2.00 e=     -15.883632      -432.2158  
   n=4  L=1  occ= 6.00 e=     -12.971176      -352.9638  
   n=4  L=2  occ=10.00 e=      -7.676666      -208.8928  
   n=4  L=3  occ=14.00 e=      -0.871573       -23.7167  
   n=5  L=0  occ= 2.00 e=      -2.049831       -55.7788  
   n=5  L=1  occ= 6.00 e=      -1.246434       -33.9172  
   n=5  L=2  occ= 2.00 e=      -0.143808        -3.9132
   n=6  L=0  occ= 2.00 e=      -0.166465        -4.5297
   n=5  L=2  occ= 0.00 e=      -0.645478       -17.5643
   n=6  L=0  occ= 0.00 e=      -0.590847       -16.0778
   n=6  L=1  occ= 0.00 e=      -0.429680       -11.6922
 Tantalum     nbas= 4  z=73. 17 radial functions,  spin energy= -0.043
   n=1  L=0  occ= 2.00 e=   -2275.371418    -61916.0329  
   n=2  L=0  occ= 2.00 e=    -372.828723    -10145.1901  
   n=2  L=1  occ= 6.00 e=    -357.248320     -9721.2256  
   n=3  L=0  occ= 2.00 e=     -84.658456     -2303.6748  
   n=3  L=1  occ= 6.00 e=     -77.440892     -2107.2748  
   n=3  L=2  occ=10.00 e=     -63.942558     -1739.9663  
   n=4  L=0  occ= 2.00 e=     -16.713341      -454.7933  
   n=4  L=1  occ= 6.00 e=     -13.719772      -373.3341  
   n=4  L=2  occ=10.00 e=      -8.265875      -224.9260  
   n=4  L=3  occ=14.00 e=      -1.199343       -32.6358  
   n=5  L=0  occ= 2.00 e=      -2.223809       -60.5129  
   n=5  L=1  occ= 6.00 e=      -1.376520       -37.4570  
   n=5  L=2  occ= 3.00 e=      -0.182466        -4.9652
   n=6  L=0  occ= 2.00 e=      -0.174813        -4.7569
   n=5  L=2  occ= 0.00 e=      -0.706173       -19.2159
   n=6  L=0  occ= 0.00 e=      -0.618607       -16.8332
   n=6  L=1  occ= 0.00 e=      -0.448304       -12.1990
 Tungsten     nbas= 5  z=74. 17 radial functions,  spin energy= -0.078
   n=1  L=0  occ= 2.00 e=   -2341.042923    -63703.0463  
   n=2  L=0  occ= 2.00 e=    -384.856152    -10472.4732  
   n=2  L=1  occ= 6.00 e=    -369.013958    -10041.3850  
   n=3  L=0  occ= 2.00 e=     -87.867777     -2391.0049  
   n=3  L=1  occ= 6.00 e=     -80.502046     -2190.5731  
   n=3  L=2  occ=10.00 e=     -66.724823     -1815.6756  
   n=4  L=0  occ= 2.00 e=     -17.570800      -478.1260  
   n=4  L=1  occ= 6.00 e=     -14.495059      -394.4308  
   n=4  L=2  occ=10.00 e=      -8.879721      -241.6296  
   n=4  L=3  occ=14.00 e=      -1.550831       -42.2003  
   n=5  L=0  occ= 2.00 e=      -2.396019       -65.1990  
   n=5  L=1  occ= 6.00 e=      -1.504444       -40.9380  
   n=5  L=2  occ= 4.00 e=      -0.220606        -6.0030
   n=6  L=0  occ= 2.00 e=      -0.181412        -4.9365
   n=5  L=2  occ= 0.00 e=      -0.764886       -20.8136
   n=6  L=0  occ= 0.00 e=      -0.642446       -17.4818
   n=6  L=1  occ= 0.00 e=      -0.463583       -12.6147
 Rhenium      nbas= 1  z=75. 17 radial functions,  spin energy= -0.124
   n=1  L=0  occ= 2.00 e=   -2407.665605    -65515.9425  
   n=2  L=0  occ= 2.00 e=    -397.087699    -10805.3107  
   n=2  L=1  occ= 6.00 e=    -380.982852    -10367.0753  
   n=3  L=0  occ= 2.00 e=     -91.149178     -2480.2964  
   n=3  L=1  occ= 6.00 e=     -83.634521     -2275.8121  
   n=3  L=2  occ=10.00 e=     -69.576798     -1893.2818  
   n=4  L=0  occ= 2.00 e=     -18.454328      -502.1680  
   n=4  L=1  occ= 6.00 e=     -15.295450      -416.2106  
   n=4  L=2  occ=10.00 e=      -9.516843      -258.9666  
   n=4  L=3  occ=14.00 e=      -1.925075       -52.3840  
   n=5  L=0  occ= 2.00 e=      -2.567348       -69.8611  
   n=5  L=1  occ= 6.00 e=      -1.631212       -44.3875  
   n=5  L=2  occ= 5.00 e=      -0.258641        -7.0380
   n=6  L=0  occ= 2.00 e=      -0.186858        -5.0847
   n=5  L=2  occ= 0.00 e=      -0.822178       -22.3726
   n=6  L=0  occ= 0.00 e=      -0.663456       -18.0536
   n=6  L=1  occ= 0.00 e=      -0.476550       -12.9676
 Osmium       nbas= 2  z=76. 17 radial functions,  spin energy= -0.080
   n=1  L=0  occ= 2.00 e=   -2475.238647    -67354.6993  
   n=2  L=0  occ= 2.00 e=    -409.522391    -11143.6760  
   n=2  L=1  occ= 6.00 e=    -393.154062    -10698.2709  
   n=3  L=0  occ= 2.00 e=     -94.501307     -2571.5125  
   n=3  L=1  occ= 6.00 e=     -86.836984     -2362.9556  
   n=3  L=2  occ=10.00 e=     -72.497221     -1972.7506  
   n=4  L=0  occ= 2.00 e=     -19.362530      -526.8815  
   n=4  L=1  occ= 6.00 e=     -16.119622      -438.6374  
   n=4  L=2  occ=10.00 e=     -10.176110      -276.9062  
   n=4  L=3  occ=14.00 e=      -2.321169       -63.1623  
   n=5  L=0  occ= 2.00 e=      -2.738292       -74.5128  
   n=5  L=1  occ= 6.00 e=      -1.757387       -47.8210  
   n=5  L=2  occ= 6.00 e=      -0.296794        -8.0762
   n=6  L=0  occ= 2.00 e=      -0.191488        -5.2106
   n=5  L=2  occ= 0.00 e=      -0.878439       -23.9036
   n=6  L=0  occ= 0.00 e=      -0.682307       -18.5665
   n=6  L=1  occ= 0.00 e=      -0.487795       -13.2736
 Iridium      nbas= 3  z=77. 17 radial functions,  spin energy= -0.045
   n=1  L=0  occ= 2.00 e=   -2543.761381    -69219.2985  
   n=2  L=0  occ= 2.00 e=    -422.159418    -11487.5471  
   n=2  L=1  occ= 6.00 e=    -405.526818    -11034.9509  
   n=3  L=0  occ= 2.00 e=     -97.923064     -2664.6233  
   n=3  L=1  occ= 6.00 e=     -90.108365     -2451.9744  
   n=3  L=2  occ=10.00 e=     -75.485066     -2054.0540  
   n=4  L=0  occ= 2.00 e=     -20.294293      -552.2360  
   n=4  L=1  occ= 6.00 e=     -16.966528      -461.6829  
   n=4  L=2  occ=10.00 e=     -10.856622      -295.4238  
   n=4  L=3  occ=14.00 e=      -2.738334       -74.5139  
   n=5  L=0  occ= 2.00 e=      -2.909173       -79.1627  
   n=5  L=1  occ= 6.00 e=      -1.883329       -51.2480  
   n=5  L=2  occ= 7.00 e=      -0.335192        -9.1210
   n=6  L=0  occ= 2.00 e=      -0.195510        -5.3201
   n=5  L=2  occ= 0.00 e=      -0.933949       -25.4141
   n=6  L=0  occ= 0.00 e=      -0.699443       -19.0328
   n=6  L=1  occ= 0.00 e=      -0.497696       -13.5430
 Platinum     nbas= 4  z=78. 17 radial functions,  spin energy= -0.014
   n=1  L=0  occ= 2.00 e=   -2613.096567    -71106.0057  
   n=2  L=0  occ= 2.00 e=    -434.857994    -11833.0931  
   n=2  L=1  occ= 6.00 e=    -417.960510    -11373.2890  
   n=3  L=0  occ= 2.00 e=    -101.274850     -2755.8301  
   n=3  L=1  occ= 6.00 e=     -93.309043     -2539.0693  
   n=3  L=2  occ=10.00 e=     -78.400311     -2133.3819  
   n=4  L=0  occ= 2.00 e=     -21.110652      -574.4503  
   n=4  L=1  occ= 6.00 e=     -17.697241      -481.5666  
   n=4  L=2  occ=10.00 e=     -11.419504      -310.7406  
   n=4  L=3  occ=14.00 e=      -3.038043       -82.6694  
   n=5  L=0  occ= 2.00 e=      -2.950523       -80.2879  
   n=5  L=1  occ= 6.00 e=      -1.884233       -51.2726  
   n=5  L=2  occ= 9.00 e=      -0.273635        -7.4460
   n=6  L=0  occ= 1.00 e=      -0.161306        -4.3894
   n=5  L=2  occ= 0.00 e=      -0.988916       -26.9098
   n=6  L=0  occ= 0.00 e=      -0.715181       -19.4611
   n=6  L=1  occ= 0.00 e=      -0.506511       -13.7829
 Gold         nbas= 5  z=79. 17 radial functions,  spin energy= -0.006
   n=1  L=0  occ= 2.00 e=   -2683.508280    -73022.0067  
   n=2  L=0  occ= 2.00 e=    -447.888968    -12187.6841  
   n=2  L=1  occ= 6.00 e=    -430.725683    -11720.6472  
   n=3  L=0  occ= 2.00 e=    -104.824497     -2852.4209  
   n=3  L=1  occ= 6.00 e=     -96.706931     -2631.5306  
   n=3  L=2  occ=10.00 e=     -81.511793     -2218.0497  
   n=4  L=0  occ= 2.00 e=     -22.078359      -600.7830  
   n=4  L=1  occ= 6.00 e=     -18.578594      -505.5495  
   n=4  L=2  occ=10.00 e=     -12.131844      -330.1244  
   n=4  L=3  occ=14.00 e=      -3.486818       -94.8812  
   n=5  L=0  occ= 2.00 e=      -3.113933       -84.7345  
   n=5  L=1  occ= 6.00 e=      -2.002470       -54.4900  
   n=5  L=2  occ=10.00 e=      -0.304740        -8.2924
   n=6  L=0  occ= 1.00 e=      -0.162332        -4.4173
   n=5  L=2  occ= 0.00 e=      -1.043500       -28.3951
   n=6  L=0  occ= 0.00 e=      -0.729753       -19.8576
   n=6  L=1  occ= 0.00 e=      -0.514425       -13.9982
 Mercury      nbas= 1  z=80. 17 radial functions,  spin energy=  0.000
   n=1  L=0  occ= 2.00 e=   -2755.022683    -74968.0135  
   n=2  L=0  occ= 2.00 e=    -461.278637    -12552.0357  
   n=2  L=1  occ= 6.00 e=    -443.848663    -12077.7418  
   n=3  L=0  occ= 2.00 e=    -108.597904     -2955.1006  
   n=3  L=1  occ= 6.00 e=    -100.327964     -2730.0640  
   n=3  L=2  occ=10.00 e=     -84.845538     -2308.7655  
   n=4  L=0  occ= 2.00 e=     -23.222925      -631.9282  
   n=4  L=1  occ= 6.00 e=     -19.636128      -534.3265  
   n=4  L=2  occ=10.00 e=     -13.019254      -354.2721  
   n=4  L=3  occ=14.00 e=      -4.110289      -111.8467  
   n=5  L=0  occ= 2.00 e=      -3.423485       -93.1578  
   n=5  L=1  occ= 6.00 e=      -2.261949       -61.5508  
   n=5  L=2  occ=10.00 e=      -0.452555       -12.3146
   n=6  L=0  occ= 2.00 e=      -0.205136        -5.5820
   n=5  L=2  occ= 0.00 e=      -1.097825       -29.8733
   n=6  L=0  occ= 0.00 e=      -0.743335       -20.2272
   n=6  L=1  occ= 0.00 e=      -0.521578       -14.1929
 Thallium     nbas= 2  z=81. 18 radial functions,  spin energy= -0.004
   n=1  L=0  occ= 2.00 e=   -2827.569458    -76942.1125  
   n=2  L=0  occ= 2.00 e=    -474.953376    -12924.1444  
   n=2  L=1  occ= 6.00 e=    -457.255962    -12442.5731  
   n=3  L=0  occ= 2.00 e=    -112.522170     -3061.8853  
   n=3  L=1  occ= 6.00 e=    -104.099231     -2832.6854  
   n=3  L=2  occ=10.00 e=     -88.328353     -2403.5378  
   n=4  L=0  occ= 2.00 e=     -24.471523      -665.9043  
   n=4  L=1  occ= 6.00 e=     -20.797024      -565.9160  
   n=4  L=2  occ=10.00 e=     -14.008889      -381.2014  
   n=4  L=3  occ=14.00 e=      -4.835752      -131.5876  
   n=5  L=0  occ= 2.00 e=      -3.811516      -103.7167  
   n=5  L=1  occ= 6.00 e=      -2.598707       -70.7144  
   n=5  L=2  occ=10.00 e=      -0.674552       -18.3555
   n=6  L=0  occ= 2.00 e=      -0.285022        -7.7558
   n=6  L=1  occ= 1.00 e=      -0.101507        -2.7621
   n=6  L=0  occ= 0.00 e=      -0.822215       -22.3736
   n=6  L=1  occ= 0.00 e=      -0.583022       -15.8649
   n=6  L=2  occ= 0.00 e=      -0.287423        -7.8212
 Lead         nbas= 3  z=82. 18 radial functions,  spin energy= -0.018
   n=1  L=0  occ= 2.00 e=   -2901.078124    -78942.3859  
   n=2  L=0  occ= 2.00 e=    -488.843345    -13302.1099  
   n=2  L=1  occ= 6.00 e=    -470.877782    -12813.2418  
   n=3  L=0  occ= 2.00 e=    -116.526846     -3170.8582  
   n=3  L=1  occ= 6.00 e=    -107.950330     -2937.4792  
   n=3  L=2  occ=10.00 e=     -91.889984     -2500.4548  
   n=4  L=0  occ= 2.00 e=     -25.753345      -700.7845  
   n=4  L=1  occ= 6.00 e=     -21.990509      -598.3925  
   n=4  L=2  occ=10.00 e=     -15.030072      -408.9892  
   n=4  L=3  occ=14.00 e=      -5.592541      -152.1808  
   n=5  L=0  occ= 2.00 e=      -4.206804      -114.4730  
   n=5  L=1  occ= 6.00 e=      -2.941634       -80.0460  
   n=5  L=2  occ=10.00 e=      -0.902404       -24.5557
   n=6  L=0  occ= 2.00 e=      -0.357188        -9.7196
   n=6  L=1  occ= 2.00 e=      -0.141830        -3.8594
   n=6  L=0  occ= 0.00 e=      -0.897368       -24.4186
   n=6  L=1  occ= 0.00 e=      -0.637179       -17.3385
   n=6  L=2  occ= 0.00 e=      -0.311108        -8.4657
 Bismuth      nbas= 1  z=83. 18 radial functions,  spin energy= -0.039
   n=1  L=0  occ= 2.00 e=   -2975.551026    -80968.8976  
   n=2  L=0  occ= 2.00 e=    -502.950772    -13685.9927  
   n=2  L=1  occ= 6.00 e=    -484.716359    -13189.8088  
   n=3  L=0  occ= 2.00 e=    -120.613998     -3282.0753  
   n=3  L=1  occ= 6.00 e=    -111.883337     -3044.5018  
   n=3  L=2  occ=10.00 e=     -95.532544     -2599.5739  
   n=4  L=0  occ= 2.00 e=     -27.070360      -736.6223  
   n=4  L=1  occ= 6.00 e=     -23.218589      -631.8102  
   n=4  L=2  occ=10.00 e=     -16.084868      -437.6917  
   n=4  L=3  occ=14.00 e=      -6.382759      -173.6838  
   n=5  L=0  occ= 2.00 e=      -4.611945      -125.4975  
   n=5  L=1  occ= 6.00 e=      -3.293614       -89.6238  
   n=5  L=2  occ=10.00 e=      -1.139423       -31.0053
   n=6  L=0  occ= 2.00 e=      -0.426132       -11.5956
   n=6  L=1  occ= 3.00 e=      -0.180196        -4.9034
   n=6  L=0  occ= 0.00 e=      -0.996867       -27.1261
   n=6  L=1  occ= 0.00 e=      -0.710885       -19.3442
   n=6  L=2  occ= 0.00 e=      -0.346791        -9.4367
 Polonium     nbas= 2  z=84. 18 radial functions,  spin energy= -0.017
   n=1  L=0  occ= 2.00 e=   -3050.988486    -83021.6562  
   n=2  L=0  occ= 2.00 e=    -517.275868    -14075.7985  
   n=2  L=1  occ= 6.00 e=    -498.771926    -13572.2804  
   n=3  L=0  occ= 2.00 e=    -124.783688     -3395.5384  
   n=3  L=1  occ= 6.00 e=    -115.898328     -3153.7553  
   n=3  L=2  occ=10.00 e=     -99.256142     -2700.8982  
   n=4  L=0  occ= 2.00 e=     -28.422565      -773.4177  
   n=4  L=1  occ= 6.00 e=     -24.481285      -666.1700  
   n=4  L=2  occ=10.00 e=     -17.173365      -467.3112  
   n=4  L=3  occ=14.00 e=      -7.206520      -196.0995  
   n=5  L=0  occ= 2.00 e=      -5.027462      -136.8043  
   n=5  L=1  occ= 6.00 e=      -3.655360       -99.4674  
   n=5  L=2  occ=10.00 e=      -1.386477       -37.7280
   n=6  L=0  occ= 2.00 e=      -0.493532       -13.4297
   n=6  L=1  occ= 4.00 e=      -0.217887        -5.9290
   n=6  L=0  occ= 0.00 e=      -1.093470       -29.7548
   n=6  L=1  occ= 0.00 e=      -0.780709       -21.2442
   n=6  L=2  occ= 0.00 e=      -0.375883       -10.2283
 Astatine     nbas= 3  z=85. 18 radial functions,  spin energy= -0.004
   n=1  L=0  occ= 2.00 e=   -3127.390351    -85100.6576  
   n=2  L=0  occ= 2.00 e=    -531.818380    -14471.5206  
   n=2  L=1  occ= 6.00 e=    -513.044258    -13960.6505  
   n=3  L=0  occ= 2.00 e=    -129.035553     -3511.2375  
   n=3  L=1  occ= 6.00 e=    -119.994963     -3265.2305  
   n=3  L=2  occ=10.00 e=    -103.060458     -2804.4189  
   n=4  L=0  occ= 2.00 e=     -29.809546      -811.1594  
   n=4  L=1  occ= 6.00 e=     -25.778216      -701.4612  
   n=4  L=2  occ=10.00 e=     -18.295226      -497.8387  
   n=4  L=3  occ=14.00 e=      -8.063510      -219.4194  
   n=5  L=0  occ= 2.00 e=      -5.453403      -148.3947  
   n=5  L=1  occ= 6.00 e=      -4.027040      -109.5814  
   n=5  L=2  occ=10.00 e=      -1.643780       -44.7295
   n=6  L=0  occ= 2.00 e=      -0.560194       -15.2437
   n=6  L=1  occ= 5.00 e=      -0.255452        -6.9512
   n=6  L=0  occ= 0.00 e=      -1.188312       -32.3356
   n=6  L=1  occ= 0.00 e=      -0.848505       -23.0890
   n=6  L=2  occ= 0.00 e=      -0.402045       -10.9402
 Radon        nbas= 4  z=86. 18 radial functions,  spin energy=  0.000
   n=1  L=0  occ= 2.00 e=   -3204.756377    -87205.8952  
   n=2  L=0  occ= 2.00 e=    -546.577994    -14873.1503  
   n=2  L=1  occ= 6.00 e=    -527.533042    -14354.9106  
   n=3  L=0  occ= 2.00 e=    -133.369162     -3629.1611  
   n=3  L=1  occ= 6.00 e=    -124.172812     -3378.9156  
   n=3  L=2  occ=10.00 e=    -106.945098     -2910.1254  
   n=4  L=0  occ= 2.00 e=     -31.230841      -849.8348  
   n=4  L=1  occ= 6.00 e=     -27.108940      -737.6721  
   n=4  L=2  occ=10.00 e=     -19.450066      -529.2634  
   n=4  L=3  occ=14.00 e=      -8.953353      -243.6332  
   n=5  L=0  occ= 2.00 e=      -5.889706      -160.2671  
   n=5  L=1  occ= 6.00 e=      -4.408682      -119.9664  
   n=5  L=2  occ=10.00 e=      -1.911356       -52.0107
   n=6  L=0  occ= 2.00 e=      -0.626578       -17.0501
   n=6  L=1  occ= 6.00 e=      -0.293179        -7.9778
   n=6  L=0  occ= 0.00 e=      -1.282024       -34.8857
   n=6  L=1  occ= 0.00 e=      -0.915097       -24.9011
   n=6  L=2  occ= 0.00 e=      -0.426460       -11.6046
 Francium     nbas= 5  z=87. 19 radial functions,  spin energy= -0.004
   n=1  L=0  occ= 2.00 e=   -3283.263512    -89342.1839  
   n=2  L=0  occ= 2.00 e=    -561.730515    -15285.4715  
   n=2  L=1  occ= 6.00 e=    -542.414284    -14759.8499  
   n=3  L=0  occ= 2.00 e=    -137.959674     -3754.0753  
   n=3  L=1  occ= 6.00 e=    -128.607110     -3499.5790  
   n=3  L=2  occ=10.00 e=    -111.085341     -3022.7872  
   n=4  L=0  occ= 2.00 e=     -32.861075      -894.1957  
   n=4  L=1  occ= 6.00 e=     -28.648105      -779.5549  
   n=4  L=2  occ=10.00 e=     -20.812558      -566.3387  
   n=4  L=3  occ=14.00 e=     -10.050708      -273.4938  
   n=5  L=0  occ= 2.00 e=      -6.509563      -177.1343  
   n=5  L=1  occ= 6.00 e=      -4.973279      -135.3299  
   n=5  L=2  occ=10.00 e=      -2.361039       -64.2472  
   n=6  L=0  occ= 2.00 e=      -0.841877       -22.9086
   n=6  L=1  occ= 6.00 e=      -0.466214       -12.6863
   n=7  L=0  occ= 1.00 e=      -0.076191        -2.0733
   n=7  L=0  occ= 0.00 e=      -0.190766        -5.1910
   n=7  L=1  occ= 0.00 e=      -0.119472        -3.2510  
   n=6  L=2  occ= 0.00 e=      -0.176965        -4.8155
 Radium       nbas= 1  z=88. 19 radial functions,  spin energy=  0.000
   n=1  L=0  occ= 2.00 e=   -3362.736662    -91504.7593  
   n=2  L=0  occ= 2.00 e=    -577.101258    -15703.7309  
   n=2  L=1  occ= 6.00 e=    -557.513247    -15170.7138  
   n=3  L=0  occ= 2.00 e=    -142.632453     -3881.2282  
   n=3  L=1  occ= 6.00 e=    -133.123211     -3622.4684  
   n=3  L=2  occ=10.00 e=    -115.306583     -3137.6531  
   n=4  L=0  occ= 2.00 e=     -34.525675      -939.4918  
   n=4  L=1  occ= 6.00 e=     -30.221165      -822.3601  
   n=4  L=2  occ=10.00 e=     -22.208208      -604.3163  
   n=4  L=3  occ=14.00 e=     -11.181113      -304.2537  
   n=5  L=0  occ= 2.00 e=      -7.139168      -194.2667  
   n=5  L=1  occ= 6.00 e=      -5.547182      -150.9466  
   n=5  L=2  occ=10.00 e=      -2.819885       -76.7330  
   n=6  L=0  occ= 2.00 e=      -1.051361       -28.6090
   n=6  L=1  occ= 6.00 e=      -0.634671       -17.2703
   n=7  L=0  occ= 2.00 e=      -0.113734        -3.0949
   n=7  L=0  occ= 0.00 e=      -0.264220        -7.1898
   n=7  L=1  occ= 0.00 e=      -0.182418        -4.9638  
   n=6  L=2  occ= 0.00 e=      -0.275885        -7.5072
 Actinium     nbas= 1  z=89. 20 radial functions,  spin energy= -0.004
   n=1  L=0  occ= 2.00 e=   -3443.110473    -93691.8429  
   n=2  L=0  occ= 2.00 e=    -592.622925    -16126.0971  
   n=2  L=1  occ= 6.00 e=    -572.762728    -15585.6735  
   n=3  L=0  occ= 2.00 e=    -147.320745     -4008.8031  
   n=3  L=1  occ= 6.00 e=    -137.654348     -3745.7670  
   n=3  L=2  occ=10.00 e=    -119.541852     -3252.9007  
   n=4  L=0  occ= 2.00 e=     -36.158308      -983.9180  
   n=4  L=1  occ= 6.00 e=     -31.761798      -864.2829  
   n=4  L=2  occ=10.00 e=     -23.570694      -641.3915  
   n=4  L=3  occ=14.00 e=     -12.278273      -334.1089  
   n=5  L=0  occ= 2.00 e=      -7.713109      -209.8845  
   n=5  L=1  occ= 6.00 e=      -6.065084      -165.0394  
   n=5  L=2  occ=10.00 e=      -3.222784       -87.6964  
   n=6  L=0  occ= 2.00 e=      -1.196989       -32.5718  
   n=6  L=1  occ= 6.00 e=      -0.744517       -20.2594  
   n=6  L=2  occ= 1.00 e=      -0.137789        -3.7494
   n=7  L=0  occ= 2.00 e=      -0.126552        -3.4436
   n=6  L=2  occ= 0.00 e=      -0.533071       -14.5056
   n=7  L=0  occ= 0.00 e=      -0.455436       -12.3931
   n=7  L=1  occ= 0.00 e=      -0.344403        -9.3717
 Thorium      nbas= 2  z=90. 21 radial functions,  spin energy= -0.015
   n=1  L=0  occ= 2.00 e=   -3524.439161    -95904.9100  
   n=2  L=0  occ= 2.00 e=    -608.351016    -16554.0805  
   n=2  L=1  occ= 6.00 e=    -588.218147    -16006.2370  
   n=3  L=0  occ= 2.00 e=    -152.079773     -4138.3029  
   n=3  L=1  occ= 6.00 e=    -142.255767     -3870.9780  
   n=3  L=2  occ=10.00 e=    -123.846510     -3370.0365  
   n=4  L=0  occ= 2.00 e=     -37.814145     -1028.9757  
   n=4  L=1  occ= 6.00 e=     -33.325204      -906.8253  
   n=4  L=2  occ=10.00 e=     -24.955273      -679.0678  
   n=4  L=3  occ=14.00 e=     -13.397442      -364.5631  
   n=5  L=0  occ= 2.00 e=      -8.287089      -225.5033  
   n=5  L=1  occ= 6.00 e=      -6.582781      -179.1267  
   n=5  L=2  occ=10.00 e=      -3.625762       -98.6620  
   n=6  L=0  occ= 2.00 e=      -1.333777       -36.2939  
   n=6  L=1  occ= 6.00 e=      -0.846911       -23.0456  
   n=6  L=2  occ= 2.00 e=      -0.172900        -4.7048
   n=7  L=0  occ= 2.00 e=      -0.135873        -3.6973
   n=6  L=2  occ= 0.00 e=      -0.588825       -16.0228
   n=7  L=0  occ= 0.00 e=      -0.484646       -13.1879
   n=7  L=1  occ= 0.00 e=      -0.366231        -9.9656
   n=5  L=3  occ= 0.00 e=      -0.834822       -22.7167  
 Protactinium nbas= 3  z=91. 21 radial functions,  spin energy= -0.029
   n=1  L=0  occ= 2.00 e=   -3606.333728    -98133.3755  
   n=2  L=0  occ= 2.00 e=    -623.870477    -16976.3867  
   n=2  L=1  occ= 6.00 e=    -603.470305    -16421.2695  
   n=3  L=0  occ= 2.00 e=    -156.466762     -4257.6790  
   n=3  L=1  occ= 6.00 e=    -146.485625     -3986.0784  
   n=3  L=2  occ=10.00 e=    -127.781274     -3477.1069  
   n=4  L=0  occ= 2.00 e=     -39.064548     -1063.0009  
   n=4  L=1  occ= 6.00 e=     -34.482866      -938.3269  
   n=4  L=2  occ=10.00 e=     -25.933200      -705.6786  
   n=4  L=3  occ=14.00 e=     -14.105791      -383.8383  
   n=5  L=0  occ= 2.00 e=      -8.463488      -230.3033  
   n=5  L=1  occ= 6.00 e=      -6.709782      -182.5825  
   n=5  L=2  occ=10.00 e=      -3.659954       -99.5925  
   n=5  L=3  occ= 2.00 e=      -0.316827        -8.6213  
   n=6  L=0  occ= 2.00 e=      -1.287240       -35.0276  
   n=6  L=1  occ= 6.00 e=      -0.799746       -21.7622  
   n=6  L=2  occ= 1.00 e=      -0.142484        -3.8772
   n=7  L=0  occ= 2.00 e=      -0.129654        -3.5281
   n=6  L=2  occ= 0.00 e=      -0.550650       -14.9840
   n=7  L=0  occ= 0.00 e=      -0.467989       -12.7346
   n=7  L=1  occ= 0.00 e=      -0.352388        -9.5890
 Uranium      nbas= 4  z=92. 21 radial functions,  spin energy= -0.057
   n=1  L=0  occ= 2.00 e=   -3689.355246   -100392.5070  
   n=2  L=0  occ= 2.00 e=    -639.778768    -17409.2735  
   n=2  L=1  occ= 6.00 e=    -619.108575    -16846.8087  
   n=3  L=0  occ= 2.00 e=    -161.118091     -4384.2482  
   n=3  L=1  occ= 6.00 e=    -150.978916     -4108.3471  
   n=3  L=2  occ=10.00 e=    -131.977462     -3591.2910  
   n=4  L=0  occ= 2.00 e=     -40.528122     -1102.8268  
   n=4  L=1  occ= 6.00 e=     -35.853250      -975.6170  
   n=4  L=2  occ=10.00 e=     -27.123290      -738.0626  
   n=4  L=3  occ=14.00 e=     -15.027502      -408.9193  
   n=5  L=0  occ= 2.00 e=      -8.824112      -240.1164  
   n=5  L=1  occ= 6.00 e=      -7.018046      -190.9708  
   n=5  L=2  occ=10.00 e=      -3.866198      -105.2046  
   n=5  L=3  occ= 3.00 e=      -0.366558        -9.9746  
   n=6  L=0  occ= 2.00 e=      -1.325983       -36.0819  
   n=6  L=1  occ= 6.00 e=      -0.822526       -22.3821  
   n=6  L=2  occ= 1.00 e=      -0.143193        -3.8965
   n=7  L=0  occ= 2.00 e=      -0.130948        -3.5633
   n=6  L=2  occ= 0.00 e=      -0.556681       -15.1481
   n=7  L=0  occ= 0.00 e=      -0.473177       -12.8758
   n=7  L=1  occ= 0.00 e=      -0.355600        -9.6764


Memory allocation in DMol

 Maximum memory use is set by two variables called float-index and integer-index in the file dmol_memory.dat, which correspond to the minimum number of array indices for the matrices used to store floating-point (real) numbers and integers, respectively. Memory for the two arrays is allocated separately. Examples of the values of float-index and integer-index required by systems of several sizes are shown in Table 8.

Table 8. Effect of system size on DMol memory requirements

atoms basis points size (Mb) float-index (M) integer-index (K)
29   290   33491   10   1   200  
    98821   18   2   250  
58   579   107840   35   4   300  
    209288   45   5   500  
88   819   159348   45   5   500  
    319746   60   7   700  
123   1546   254105   120   14   1200  
    516647   150   18   1200  

In Table 8, the first value under "points" refers to the number of points generated using medium mesh, and the second value is the number generated by fine mesh. The size is amount of memory needed by the DMol executable to accommodate this case. The values of float-index and integer-index are those specified near the end of the dmol_memory.dat file, for example:


@float-index: 1250000
@integer-index: 500000
@ratio-index: 20
The ratio-index parameter increases the memory dedicated to numerical integration work by the factor ratio-index. If you receive a memory error message such as:


number of integration points exceeds limit
Then the ratio-index parameter should be increased, e.g., to 30.

At run time, a C-language malloc statement is used to allocate the memory, based on the values in the dmol_memory.dat file. You may actually obtain more memory than you think are indicated in the dmol_memory.dat file, because C's malloc statement uses a power-of-two scheme. (The file could specify, say, 10 bytes, but you would actually obtain an allocation of 16 (i.e., 24) bytes.)

The .outmol file prints memory-use information for each job. For example:


 Memory use data:
 ...
 real array elements available (maxr):   2500000( 19.1 Mb)
   minimum real array elements needed:    117440(  0.9 Mb)
             real array elements used:   1297080(  9.9 Mb)
Here, the first line shows the value of float-index (and the corresponding size in Mb) used to compile the DMol used in this particular run. The second line shows the absolute minimum memory required to run this job. This must always be less than or equal to float-index. The final line shows the amount of memory actually used in the job. It is usually larger than the minimum required, so that the job runs more efficiently.

Recompiling DMol work is no longer needed for working with medium-to-large molecules, since memory is allocated automatically at run time, by reading information from the dmol_memory.dat file. DMol checks the available memory and informs you if there is not enough. A typical message is:


float-index is too small, increase size (pomagn)
float-index = 100000			szchk = 120059
In this example, this means that before entering the subroutine pomagn, the program required szchk number of words (120059), but only float-index (100,000) were available. To fix this, you need to edit the dmol_memory.dat file and increase float-index to as large as needed. In general, you should make the value of float-index slightly larger (about 20%) than the requested value of szchk. This is because szchk reflects the largest memory requirement so far, that is, up to subroutine pomagn in this example. Subsequent portions of the program might require even more memory.

If you want to change memory allocation, you could make a global or a local change by modifying the dmol_memory.dat file in the release tree's data directory (for a global change) or in your local directory (for a local change). Subsequent DMol runs access the revised dmol_memory.dat file and use the new memory values.



Last updated September 25, 1997 at 03:15PM PDT.
Copyright © 1997, Molecular Simulations, Inc. All rights reserved.