This file is indexed.

/usr/share/viewmol/examples/reaction/i2.outmol is in viewmol 2.4.1-24.

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     ************************************************************
     D M o l  ^  3  version 3.9 compiled on Nov 17 1998 18:33:27
     ************************************************************
 
     ============================================================
     Density Functional Theory Electronic Structure Program
     Copyright (c) 1998 by Molecular Simulations, Inc.
     Cite work using this program as: 
     B. Delley, J. Chem. Phys. 92, 508-517 (1990).
     DMol^3 is available from MSI in the Cerius^2 program suite.
     ===========================================================
 
 
DATE:     Aug 29 16:30:16 2000
 
Basis set is read from file:
/biodsk/cerius2_4.0/res/DMOL3/BASFILE_v3.5                                                                                          

 Geometry is read from file: reaction.car                                                                                                                        

INCOOR, atomic coordinates in au (for archive):
______________________________________________________________________>8

$coordinates
I             0.00000000000000    0.00000000000000    0.00000000000000
I             5.54445868773586    0.00000000000000    0.00000000000000
$end
______________________________________________________________________>8


N_atoms =    2     N_atom_types =  1


INPUT_DMOL keywords (for archive):
______________________________________________________________________>8

#                                                                     <--
# Input for DMol3, v3.9 generated by Cerius2                          <--
#                                                                     <--
# Title:  I2                                                          <--
                                                                      <--
Calculate               optimize_frequency                            <--
Functional              pwc                                           <--
                                                                      <--
Pseudopotential         none                                          <--
Basis_Version           default                                       <--
Basis                   dnp                                           <--
                                                                      <--
Charge                  0.000                                         <--
Spin_Polarization       restricted                                    <--
Occupation              Fermi                                         <--
                                                                      <--
Symmetry                on                                            <--
                                                                      <--
Integration_Grid        medium                                        <--
Aux_Density             octupole                                      <--
                                                                      <--
                                                                      <--
# Properties Keywords                                                 <--
Mulliken_Analysis       charge                                        <--
Hirshfeld_Analysis      charge                                        <--
Plot                    homo lumo                                     <--
Grid                    box  3  -25  -25  -25  2.0                    <--
                                                                      <--
SCF_Density_Convergence 0.00000100                                    <--
SCF_Charge_Mixing       0.20000000   10.00000000                      <--
SCF_DIIS                6                                             <--
SCF_Iterations          50                                            <--
SCF_Number_Bad_Steps    13                                            <--
SCF_Direct              on                                            <--
SCF_Restart             off                                           <--
                                                                      <--
OPT_Energy_Convergence       0.00001000                               <--
OPT_Gradient_Convergence     0.00100000                               <--
OPT_Displacement_Convergence 0.00100000                               <--
OPT_Iterations               30                                       <--
OPT_Coordinate_System        internal_cartesian                       <--
OPT_Hessian_Update           BFGS                                     <--
OPT_Restart                  off                                      <--
OPT_Max_Displacement         0.30000000                               <--
OPT_Steep_Tol                0.30000000                               <--
OPT_Hessian_Project          on                                       <--
                                                                      <--
Vibration_Project       on                                            <--
Vibration_Steps         2   0.010000                                  <--
Vibration_Restart       off                                           <--
                                                                      <--
Print                   SCF  Brief                                    <--
Print                   OPT  Normal                                   <--
Print                   Eigval_Last_It                                <--
Max_Memory              128                                           <--
______________________________________________________________________>8


Density functional:
 Perdew Wang local correlation

Calculation is Spin_restricted
 
Warning: molecule has been put into center of mass coordinate system
Warning: molecule has been rotated to standard orientation

Symmetry group of the molecule: d*h 

Specifications for basis set selection:
 atomic cutoff radius 10.39 au
 Iodine       nbas= 1  z= 53. 14 radial functions,  spin energy= -0.005Ha
   n=1  L=0  occ= 2.00 e=   -1161.785702Ha    -31613.8109eV
   n=2  L=0  occ= 2.00 e=    -175.072340Ha     -4763.9628eV
   n=2  L=1  occ= 6.00 e=    -164.602334Ha     -4479.0593eV
   n=3  L=0  occ= 2.00 e=     -35.241794Ha      -958.9784eV
   n=3  L=1  occ= 6.00 e=     -30.829534Ha      -838.9147eV
   n=3  L=2  occ=10.00 e=     -22.599138Ha      -614.9541eV
   n=4  L=0  occ= 2.00 e=      -6.114216Ha      -166.3763eV
   n=4  L=1  occ= 6.00 e=      -4.570927Ha      -124.3813eV
   n=4  L=2  occ=10.00 e=      -1.936599Ha       -52.6976eV
   n=5  L=0  occ= 2.00 e=      -0.595116Ha       -16.1939eV
   n=5  L=1  occ= 5.00 e=      -0.266744Ha        -7.2585eV
   n=5  L=0  occ= 0.00 e=      -1.270562Ha       -34.5738eV
   n=5  L=1  occ= 0.00 e=      -0.905253Ha       -24.6332eV
   n=5  L=2  occ= 0.00 e=      -0.419671Ha       -11.4198eV
 
Point group symmetry d4h  symmetry orbital prototypes generated (SYMDEC)

Point group symmetry d4h   for vibrations (Symdec)

Symmetry orbitals
    n  norb    representation
    1    14        A1G.1
    2     3        B1G.1
    3     3        B2G.1
    4     8         EG.1
    5     8         EG.2
    6    14        A2U.1
    7     3        B1U.1
    8     3        B2U.1
    9     8         EU.1
   10     8         EU.2
 total number of valence orbitals:     72


 molecule charge=      0.0   active electron number=     106.0
 including core=     106.0   (without charge=            106.0)
 
Integration points and checksum:        718     105.999999   35

 extra disk use on option Direct_scf off=            2.1Mbytes

 real array elements, matrices vectors etc:       39271       0.3Mbytes
    min recommended for all-incl workspace:      272268       2.1Mbytes
    total reserved                        :     1175884       9.0Mbytes
 integer array elements                   :       10232       0.0Mbytes


 ++ Entering Optimization Section ++ 


            Total Energy           Binding E       Cnvgnce     Time   Iter
Ef       -13829.610268Ha        -0.0976393Ha      7.81E-02   0.080m    1
Ef       -13829.603486Ha        -0.0908575Ha      6.09E-02   0.084m    2
Ef       -13829.593538Ha        -0.0809094Ha      5.07E-03   0.088m    3
Ef       -13829.593435Ha        -0.0808068Ha      1.07E-03   0.092m    4
Ef       -13829.593431Ha        -0.0808024Ha      3.51E-04   0.096m    5
Ef       -13829.593430Ha        -0.0808016Ha      1.31E-05   0.101m    6
Ef       -13829.593430Ha        -0.0808016Ha      5.96E-07   0.105m    7


Energy of Highest Occupied Molecular Orbital  -0.24556Ha    -6.682eV

    state                         eigenvalue        occupation
                              (au)          (ev)

    1   +   1   A2U.1  -1161.795622    -31614.081     2.000
    2   +   1   A1G.1  -1161.795622    -31614.081     2.000
    3   +   2   A2U.1   -175.082198     -4764.231     2.000
    4   +   2   A1G.1   -175.082198     -4764.231     2.000
    5   +   3   A2U.1   -164.614305     -4479.385     2.000
    6   +   3   A1G.1   -164.614305     -4479.385     2.000
    7   +   1    EG.1   -164.611182     -4479.300     2.000
    9   +   1    EU.1   -164.611182     -4479.300     2.000
   11   +   4   A2U.1    -35.251576      -959.245     2.000
   12   +   4   A1G.1    -35.251576      -959.245     2.000
   13   +   5   A2U.1    -30.844782      -839.330     2.000
   14   +   5   A1G.1    -30.844782      -839.330     2.000
   15   +   2    EG.1    -30.836582      -839.106     2.000
   17   +   2    EU.1    -30.836582      -839.106     2.000
   19   +   6   A2U.1    -22.612511      -615.318     2.000
   20   +   6   A1G.1    -22.612511      -615.318     2.000
   21   +   3    EG.1    -22.610714      -615.269     2.000
   23   +   3    EU.1    -22.610714      -615.269     2.000
   25   +   1   B2U.1    -22.605363      -615.123     2.000
   26   +   1   B1G.1    -22.605363      -615.123     2.000
   27   +   1   B1U.1    -22.605361      -615.123     2.000
   28   +   1   B2G.1    -22.605361      -615.123     2.000
   29   +   7   A1G.1     -6.123839      -166.638     2.000
   30   +   7   A2U.1     -6.123835      -166.638     2.000
   31   +   8   A1G.1     -4.594270      -125.017     2.000
   32   +   8   A2U.1     -4.594226      -125.015     2.000
   33   +   4    EU.1     -4.573525      -124.452     2.000
   35   +   4    EG.1     -4.573522      -124.452     2.000
   37   +   9   A1G.1     -1.958112       -53.283     2.000
   38   +   9   A2U.1     -1.956654       -53.243     2.000
   39   +   5    EU.1     -1.951591       -53.106     2.000
   41   +   5    EG.1     -1.951242       -53.096     2.000
   43   +   2   B1G.1     -1.934997       -52.654     2.000
   44   +   2   B2G.1     -1.934978       -52.653     2.000
   45   +   2   B2U.1     -1.934969       -52.653     2.000
   46   +   2   B1U.1     -1.934950       -52.653     2.000
   47   +  10   A1G.1     -0.638915       -17.386     2.000
   48   +  10   A2U.1     -0.580699       -15.802     2.000
   49   +  11   A1G.1     -0.353506        -9.619     2.000
   50   +   6    EU.1     -0.285843        -7.778     2.000
   52   +   6    EG.1     -0.245565        -6.682     2.000
   54   +  11   A2U.1     -0.209144        -5.691     0.000
   55   +   7    EU.1      0.065646         1.786     0.000
   57   +  12   A1G.1      0.074855         2.037     0.000
   58   +   3   B2G.1      0.101029         2.749     0.000
   59   +   3   B1G.1      0.101030         2.749     0.000
   60   +  12   A2U.1      0.158214         4.305     0.000
   61   +   3   B1U.1      0.163372         4.446     0.000
   62   +   3   B2U.1      0.163400         4.446     0.000
   64   +   7    EG.1      0.186524         5.076     0.000

  Orbital occupation is:
   11  A1G(2)
    2  B1G(2)
    2  B2G(2)
    6   EG(2)
   10  A2U(2)
    2  B1U(2)
    2  B2U(2)
    6   EU(2)
  Total number electrons: 106.0000

df              ATOMIC  COORDINATES (au)                  DERIVATIVES (au)
df            x          y          z            x          y          z
df    I     0.000000   0.000000  -2.772229     0.000000   0.000000  -0.030256
df    I     0.000000   0.000000   2.772229     0.000000   0.000000   0.030256
df  binding energy      -0.0808016Ha        -2.19872eV         -50.705kcal/mol


            Total Energy           Binding E                   Time   Iter
Ef       -13829.593430Ha        -0.0808016Ha                 0.116m    8
  IMDF = 1
  Atom name array:
I1     I2   
 printing connectivity for   2 atoms
       1  2
     ------
  1:   0  1
  2:   1  0


** GEOMETRY OPTIMIZATION IN INTERNAL COORDINATES **
   Searching for a Minimum

   Optimization Cycle:   1

                       Coordinates (Angstroms)
     ATOM       X           Y           Z
    1  I     0.000000    0.000000   -1.467000
    2  I     0.000000    0.000000    1.467000
   Point Group: d4h  Number of degrees of freedom:   1

   Energy is -13829.593429982


  1 Hessian modes will be used to form the next step
  Hessian Eigenvalues:
     0.500000

 Minimum Search - Taking Simple RFO Step
 Searching for Lamda that Minimizes Along All modes

opt==  Cycle    Total Energy   Energy change   Max Gradient   Max Displacement
opt==      tolerance:.......      0.0000100        0.001000       0.001000
opt==    1    -13829.5934300      0.0000000        0.030256       0.060292


 New Cartesian Coordinates Obtained by Inverse Iteration
Integration points and checksum:        731     106.000007   35

            Total Energy           Binding E       Cnvgnce     Time   Iter
Ef       -13829.595170Ha        -0.0825413Ha      1.03E-03   0.127m    1
Ef       -13829.595166Ha        -0.0825373Ha      5.90E-04   0.131m    2
Ef       -13829.595166Ha        -0.0825378Ha      4.30E-05   0.135m    3
Ef       -13829.595166Ha        -0.0825378Ha      5.37E-06   0.139m    4
Ef       -13829.595166Ha        -0.0825378Ha      2.27E-06   0.143m    5
Ef       -13829.595166Ha        -0.0825378Ha      3.87E-08   0.147m    6


Energy of Highest Occupied Molecular Orbital  -0.24466Ha    -6.658eV

    state                         eigenvalue        occupation
                              (au)          (ev)

    1   +   1   A2U.1  -1161.795125    -31614.067     2.000
    2   +   1   A1G.1  -1161.795125    -31614.067     2.000
    3   +   2   A2U.1   -175.081752     -4764.219     2.000
    4   +   2   A1G.1   -175.081752     -4764.219     2.000
    5   +   3   A2U.1   -164.613838     -4479.372     2.000
    6   +   3   A1G.1   -164.613838     -4479.372     2.000
    7   +   1    EG.1   -164.610733     -4479.288     2.000
    9   +   1    EU.1   -164.610733     -4479.288     2.000
   11   +   4   A2U.1    -35.251202      -959.234     2.000
   12   +   4   A1G.1    -35.251202      -959.234     2.000
   13   +   5   A2U.1    -30.844379      -839.319     2.000
   14   +   5   A1G.1    -30.844379      -839.319     2.000
   15   +   2    EG.1    -30.836217      -839.097     2.000
   17   +   2    EU.1    -30.836217      -839.097     2.000
   19   +   6   A2U.1    -22.612108      -615.307     2.000
   20   +   6   A1G.1    -22.612108      -615.307     2.000
   21   +   3    EG.1    -22.610319      -615.258     2.000
   23   +   3    EU.1    -22.610319      -615.258     2.000
   25   +   1   B2U.1    -22.604994      -615.113     2.000
   26   +   1   B1G.1    -22.604994      -615.113     2.000
   27   +   1   B1U.1    -22.604992      -615.113     2.000
   28   +   1   B2G.1    -22.604992      -615.113     2.000
   29   +   7   A1G.1     -6.123595      -166.632     2.000
   30   +   7   A2U.1     -6.123590      -166.631     2.000
   31   +   8   A1G.1     -4.594018      -125.010     2.000
   32   +   8   A2U.1     -4.593965      -125.008     2.000
   33   +   4    EU.1     -4.573296      -124.446     2.000
   35   +   4    EG.1     -4.573293      -124.446     2.000
   37   +   9   A1G.1     -1.958042       -53.281     2.000
   38   +   9   A2U.1     -1.956385       -53.236     2.000
   39   +   5    EU.1     -1.951402       -53.100     2.000
   41   +   5    EG.1     -1.951001       -53.089     2.000
   43   +   2   B1G.1     -1.934800       -52.649     2.000
   44   +   2   B2G.1     -1.934779       -52.648     2.000
   45   +   2   B2U.1     -1.934767       -52.648     2.000
   46   +   2   B1U.1     -1.934747       -52.647     2.000
   47   +  10   A1G.1     -0.641513       -17.456     2.000
   48   +  10   A2U.1     -0.579453       -15.768     2.000
   49   +  11   A1G.1     -0.355120        -9.663     2.000
   50   +   6    EU.1     -0.287068        -7.812     2.000
   52   +   6    EG.1     -0.244659        -6.658     2.000
   54   +  11   A2U.1     -0.205430        -5.590     0.000
   55   +   7    EU.1      0.065610         1.785     0.000
   57   +  12   A1G.1      0.073621         2.003     0.000
   58   +   3   B2G.1      0.100004         2.721     0.000
   59   +   3   B1G.1      0.100005         2.721     0.000
   60   +  12   A2U.1      0.157774         4.293     0.000
   61   +   3   B1U.1      0.164574         4.478     0.000
   62   +   3   B2U.1      0.164598         4.479     0.000
   64   +   7    EG.1      0.188135         5.119     0.000

  Orbital occupation is:
   11  A1G(2)
    2  B1G(2)
    2  B2G(2)
    6   EG(2)
   10  A2U(2)
    2  B1U(2)
    2  B2U(2)
    6   EU(2)
  Total number electrons: 106.0000

df              ATOMIC  COORDINATES (au)                  DERIVATIVES (au)
df            x          y          z            x          y          z
df    I     0.000000   0.000000  -2.742083     0.000000   0.000000  -0.027319
df    I     0.000000   0.000000   2.742083     0.000000   0.000000   0.027319
df  binding energy      -0.0825378Ha        -2.24597eV         -51.794kcal/mol


            Total Energy           Binding E                   Time   Iter
Ef       -13829.595166Ha        -0.0825378Ha                 0.158m    7

 Cartesian Hessian Update
 Hessian Updated using BFGS Update


** GEOMETRY OPTIMIZATION IN INTERNAL COORDINATES **
   Searching for a Minimum

   Optimization Cycle:   2

                       Coordinates (Angstroms)
     ATOM       X           Y           Z
    1  I     0.000000    0.000000   -1.451047
    2  I     0.000000    0.000000    1.451047
   Point Group: d4h  Number of degrees of freedom:   1

   Energy is -13829.595166221

 Hessian Updated using BFGS Update

  1 Hessian modes will be used to form the next step
  Hessian Eigenvalues:
     0.048710

 Minimum Search - Taking Simple RFO Step
 Searching for Lamda that Minimizes Along All modes

       Cycle    Total Energy   Energy change   Max Gradient   Max Displacement
opt==    2    -13829.5951662     -0.0017362        0.027319       0.300000


 New Cartesian Coordinates Obtained by Inverse Iteration
Integration points and checksum:        713     105.999999   35

            Total Energy           Binding E       Cnvgnce     Time   Iter
Ef       -13829.600611Ha        -0.0879824Ha      6.07E-03   0.168m    1
Ef       -13829.600472Ha        -0.0878440Ha      3.52E-03   0.172m    2
Ef       -13829.600423Ha        -0.0877950Ha      2.79E-04   0.176m    3
Ef       -13829.600423Ha        -0.0877945Ha      1.79E-05   0.180m    4
Ef       -13829.600423Ha        -0.0877944Ha      8.17E-07   0.184m    5


Energy of Highest Occupied Molecular Orbital  -0.23957Ha    -6.519eV

    state                         eigenvalue        occupation
                              (au)          (ev)

    1   +   1   A2U.1  -1161.792217    -31613.988     2.000
    2   +   1   A1G.1  -1161.792217    -31613.988     2.000
    3   +   2   A2U.1   -175.079188     -4764.149     2.000
    4   +   2   A1G.1   -175.079188     -4764.149     2.000
    5   +   3   A2U.1   -164.611137     -4479.299     2.000
    6   +   3   A1G.1   -164.611137     -4479.299     2.000
    7   +   1    EG.1   -164.608144     -4479.217     2.000
    9   +   1    EU.1   -164.608144     -4479.217     2.000
   11   +   4   A2U.1    -35.249121      -959.178     2.000
   12   +   4   A1G.1    -35.249121      -959.178     2.000
   13   +   5   A2U.1    -30.842131      -839.257     2.000
   14   +   5   A1G.1    -30.842131      -839.257     2.000
   15   +   2    EG.1    -30.834182      -839.041     2.000
   17   +   2    EU.1    -30.834182      -839.041     2.000
   19   +   6   A2U.1    -22.609848      -615.246     2.000
   20   +   6   A1G.1    -22.609848      -615.246     2.000
   21   +   3    EG.1    -22.608104      -615.198     2.000
   23   +   3    EU.1    -22.608104      -615.198     2.000
   25   +   1   B2U.1    -22.602926      -615.057     2.000
   26   +   1   B1G.1    -22.602926      -615.057     2.000
   27   +   1   B1U.1    -22.602923      -615.057     2.000
   28   +   1   B2G.1    -22.602923      -615.057     2.000
   29   +   7   A1G.1     -6.122380      -166.599     2.000
   30   +   7   A2U.1     -6.122368      -166.598     2.000
   31   +   8   A1G.1     -4.592849      -124.978     2.000
   32   +   8   A2U.1     -4.592713      -124.974     2.000
   33   +   4    EU.1     -4.572143      -124.414     2.000
   35   +   4    EG.1     -4.572135      -124.414     2.000
   37   +   9   A1G.1     -1.958082       -53.282     2.000
   38   +   9   A2U.1     -1.954964       -53.197     2.000
   39   +   5    EU.1     -1.950645       -53.080     2.000
   41   +   5    EG.1     -1.949842       -53.058     2.000
   43   +   2   B1G.1     -1.933816       -52.622     2.000
   44   +   2   B2G.1     -1.933794       -52.621     2.000
   45   +   2   B2U.1     -1.933748       -52.620     2.000
   46   +   2   B1U.1     -1.933726       -52.619     2.000
   47   +  10   A1G.1     -0.657498       -17.891     2.000
   48   +  10   A2U.1     -0.572425       -15.576     2.000
   49   +  11   A1G.1     -0.362840        -9.873     2.000
   50   +   6    EU.1     -0.294354        -8.010     2.000
   52   +   6    EG.1     -0.239568        -6.519     2.000
   54   +  11   A2U.1     -0.184581        -5.023     0.000
   55   +   7    EU.1      0.065819         1.791     0.000
   57   +  12   A1G.1      0.066630         1.813     0.000
   58   +   3   B1G.1      0.094378         2.568     0.000
   59   +   3   B2G.1      0.094427         2.569     0.000
   60   +  12   A2U.1      0.155380         4.228     0.000
   61   +   3   B1U.1      0.171028         4.654     0.000
   62   +   3   B2U.1      0.171172         4.658     0.000
   64   +   7    EG.1      0.196598         5.350     0.000

  Orbital occupation is:
   11  A1G(2)
    2  B1G(2)
    2  B2G(2)
    6   EG(2)
   10  A2U(2)
    2  B1U(2)
    2  B2U(2)
    6   EU(2)
  Total number electrons: 106.0000

df              ATOMIC  COORDINATES (au)                  DERIVATIVES (au)
df            x          y          z            x          y          z
df    I     0.000000   0.000000  -2.592083     0.000000   0.000000  -0.005182
df    I     0.000000   0.000000   2.592083     0.000000   0.000000   0.005182
df  binding energy      -0.0877944Ha        -2.38901eV         -55.093kcal/mol


            Total Energy           Binding E                   Time   Iter
Ef       -13829.600423Ha        -0.0877944Ha                 0.195m    6

 Cartesian Hessian Update
 Hessian Updated using BFGS Update


** GEOMETRY OPTIMIZATION IN INTERNAL COORDINATES **
   Searching for a Minimum

   Optimization Cycle:   3

                       Coordinates (Angstroms)
     ATOM       X           Y           Z
    1  I     0.000000    0.000000   -1.371671
    2  I     0.000000    0.000000    1.371671
   Point Group: d4h  Number of degrees of freedom:   1

   Energy is -13829.600422841

 Hessian Updated using BFGS Update

  1 Hessian modes will be used to form the next step
  Hessian Eigenvalues:
     0.073790

 Minimum Search - Taking Simple RFO Step
 Searching for Lamda that Minimizes Along All modes

       Cycle    Total Energy   Energy change   Max Gradient   Max Displacement
opt==    3    -13829.6004228     -0.0052566        0.005182       0.069885


 New Cartesian Coordinates Obtained by Inverse Iteration
Integration points and checksum:        736     105.999998   35

            Total Energy           Binding E       Cnvgnce     Time   Iter
Ef       -13829.600529Ha        -0.0879010Ha      1.57E-03   0.205m    1
Ef       -13829.600520Ha        -0.0878915Ha      9.07E-04   0.209m    2
Ef       -13829.600519Ha        -0.0878906Ha      7.50E-05   0.213m    3
Ef       -13829.600519Ha        -0.0878905Ha      5.13E-06   0.217m    4
Ef       -13829.600519Ha        -0.0878905Ha      1.30E-06   0.221m    5
Ef       -13829.600519Ha        -0.0878905Ha      1.31E-07   0.225m    6


Energy of Highest Occupied Molecular Orbital  -0.23824Ha    -6.483eV

    state                         eigenvalue        occupation
                              (au)          (ev)

    1   +   1   A2U.1  -1161.791424    -31613.967     2.000
    2   +   1   A1G.1  -1161.791424    -31613.967     2.000
    3   +   2   A2U.1   -175.078497     -4764.130     2.000
    4   +   2   A1G.1   -175.078497     -4764.130     2.000
    5   +   3   A2U.1   -164.610407     -4479.279     2.000
    6   +   3   A1G.1   -164.610407     -4479.279     2.000
    7   +   1    EG.1   -164.607444     -4479.198     2.000
    9   +   1    EU.1   -164.607444     -4479.198     2.000
   11   +   4   A2U.1    -35.248579      -959.163     2.000
   12   +   4   A1G.1    -35.248579      -959.163     2.000
   13   +   5   A2U.1    -30.841547      -839.242     2.000
   14   +   5   A1G.1    -30.841547      -839.242     2.000
   15   +   2    EG.1    -30.833650      -839.027     2.000
   17   +   2    EU.1    -30.833650      -839.027     2.000
   19   +   6   A2U.1    -22.609256      -615.229     2.000
   20   +   6   A1G.1    -22.609256      -615.229     2.000
   21   +   3    EG.1    -22.607524      -615.182     2.000
   23   +   3    EU.1    -22.607524      -615.182     2.000
   25   +   1   B2U.1    -22.602383      -615.042     2.000
   26   +   1   B1G.1    -22.602383      -615.042     2.000
   27   +   1   B1U.1    -22.602380      -615.042     2.000
   28   +   1   B2G.1    -22.602380      -615.042     2.000
   29   +   7   A1G.1     -6.122110      -166.591     2.000
   30   +   7   A2U.1     -6.122093      -166.591     2.000
   31   +   8   A1G.1     -4.592620      -124.972     2.000
   32   +   8   A2U.1     -4.592450      -124.967     2.000
   33   +   4    EU.1     -4.571879      -124.407     2.000
   35   +   4    EG.1     -4.571868      -124.407     2.000
   37   +   9   A1G.1     -1.958253       -53.287     2.000
   38   +   9   A2U.1     -1.954634       -53.188     2.000
   39   +   5    EU.1     -1.950526       -53.077     2.000
   41   +   5    EG.1     -1.949583       -53.051     2.000
   43   +   2   B1G.1     -1.933599       -52.616     2.000
   44   +   2   B2G.1     -1.933576       -52.615     2.000
   45   +   2   B2U.1     -1.933517       -52.614     2.000
   46   +   2   B1U.1     -1.933494       -52.613     2.000
   47   +  10   A1G.1     -0.662057       -18.016     2.000
   48   +  10   A2U.1     -0.570579       -15.526     2.000
   49   +  11   A1G.1     -0.364508        -9.919     2.000
   50   +   6    EU.1     -0.296377        -8.065     2.000
   52   +   6    EG.1     -0.238236        -6.483     2.000
   54   +  11   A2U.1     -0.179122        -4.874     0.000
   55   +  12   A1G.1      0.064834         1.764     0.000
   56   +   7    EU.1      0.065951         1.795     0.000
   58   +   3   B2G.1      0.092972         2.530     0.000
   59   +   3   B1G.1      0.092976         2.530     0.000
   60   +  12   A2U.1      0.154817         4.213     0.000
   62   +   3   B1U.1      0.172713         4.700     0.000
   63   +   3   B2U.1      0.172732         4.700     0.000
   64   +   7    EG.1      0.198636         5.405     0.000

  Orbital occupation is:
   11  A1G(2)
    2  B1G(2)
    2  B2G(2)
    6   EG(2)
   10  A2U(2)
    2  B1U(2)
    2  B2U(2)
    6   EU(2)
  Total number electrons: 106.0000

df              ATOMIC  COORDINATES (au)                  DERIVATIVES (au)
df            x          y          z            x          y          z
df    I     0.000000   0.000000  -2.557141     0.000000   0.000000   0.002492
df    I     0.000000   0.000000   2.557141     0.000000   0.000000  -0.002492
df  binding energy      -0.0878905Ha        -2.39162eV         -55.153kcal/mol


            Total Energy           Binding E                   Time   Iter
Ef       -13829.600519Ha        -0.0878905Ha                 0.236m    7

 Cartesian Hessian Update
 Hessian Updated using BFGS Update


** GEOMETRY OPTIMIZATION IN INTERNAL COORDINATES **
   Searching for a Minimum

   Optimization Cycle:   4

                       Coordinates (Angstroms)
     ATOM       X           Y           Z
    1  I     0.000000    0.000000   -1.353180
    2  I     0.000000    0.000000    1.353180
   Point Group: d4h  Number of degrees of freedom:   1

   Energy is -13829.600518933

 Hessian Updated using BFGS Update

  1 Hessian modes will be used to form the next step
  Hessian Eigenvalues:
     0.109810

 Minimum Search - Taking Simple RFO Step
 Searching for Lamda that Minimizes Along All modes

       Cycle    Total Energy   Energy change   Max Gradient   Max Displacement
opt==    4    -13829.6005189     -0.0000961        0.002492       0.022682


 New Cartesian Coordinates Obtained by Inverse Iteration
Integration points and checksum:        726     106.000003   35

            Total Energy           Binding E       Cnvgnce     Time   Iter
Ef       -13829.600545Ha        -0.0879167Ha      5.14E-04   0.247m    1
Ef       -13829.600544Ha        -0.0879158Ha      2.95E-04   0.251m    2
Ef       -13829.600543Ha        -0.0879142Ha      2.38E-05   0.255m    3
Ef       -13829.600543Ha        -0.0879143Ha      1.52E-06   0.259m    4
Ef       -13829.600543Ha        -0.0879143Ha      7.82E-08   0.263m    5


Energy of Highest Occupied Molecular Orbital  -0.23867Ha    -6.495eV

    state                         eigenvalue        occupation
                              (au)          (ev)

    1   +   1   A2U.1  -1161.791684    -31613.974     2.000
    2   +   1   A1G.1  -1161.791684    -31613.974     2.000
    3   +   2   A2U.1   -175.078722     -4764.136     2.000
    4   +   2   A1G.1   -175.078722     -4764.136     2.000
    5   +   3   A2U.1   -164.610645     -4479.285     2.000
    6   +   3   A1G.1   -164.610645     -4479.285     2.000
    7   +   1    EG.1   -164.607673     -4479.205     2.000
    9   +   1    EU.1   -164.607673     -4479.205     2.000
   11   +   4   A2U.1    -35.248754      -959.168     2.000
   12   +   4   A1G.1    -35.248754      -959.168     2.000
   13   +   5   A2U.1    -30.841736      -839.247     2.000
   14   +   5   A1G.1    -30.841736      -839.247     2.000
   15   +   2    EG.1    -30.833822      -839.031     2.000
   17   +   2    EU.1    -30.833822      -839.031     2.000
   19   +   6   A2U.1    -22.609448      -615.235     2.000
   20   +   6   A1G.1    -22.609448      -615.235     2.000
   21   +   3    EG.1    -22.607712      -615.187     2.000
   23   +   3    EU.1    -22.607712      -615.187     2.000
   25   +   1   B2U.1    -22.602558      -615.047     2.000
   26   +   1   B1G.1    -22.602558      -615.047     2.000
   27   +   1   B1U.1    -22.602556      -615.047     2.000
   28   +   1   B2G.1    -22.602556      -615.047     2.000
   29   +   7   A1G.1     -6.122193      -166.593     2.000
   30   +   7   A2U.1     -6.122178      -166.593     2.000
   31   +   8   A1G.1     -4.592689      -124.973     2.000
   32   +   8   A2U.1     -4.592530      -124.969     2.000
   33   +   4    EU.1     -4.571961      -124.409     2.000
   35   +   4    EG.1     -4.571951      -124.409     2.000
   37   +   9   A1G.1     -1.958186       -53.285     2.000
   38   +   9   A2U.1     -1.954738       -53.191     2.000
   39   +   5    EU.1     -1.950558       -53.077     2.000
   41   +   5    EG.1     -1.949663       -53.053     2.000
   43   +   2   B1G.1     -1.933665       -52.618     2.000
   44   +   2   B2G.1     -1.933643       -52.617     2.000
   45   +   2   B2U.1     -1.933588       -52.616     2.000
   46   +   2   B1U.1     -1.933566       -52.615     2.000
   47   +  10   A1G.1     -0.660538       -17.974     2.000
   48   +  10   A2U.1     -0.571186       -15.543     2.000
   49   +  11   A1G.1     -0.363972        -9.904     2.000
   50   +   6    EU.1     -0.295704        -8.047     2.000
   52   +   6    EG.1     -0.238674        -6.495     2.000
   54   +  11   A2U.1     -0.180920        -4.923     0.000
   55   +  12   A1G.1      0.065411         1.780     0.000
   56   +   7    EU.1      0.065902         1.793     0.000
   58   +   3   B1G.1      0.093400         2.542     0.000
   59   +   3   B2G.1      0.093469         2.543     0.000
   60   +  12   A2U.1      0.154978         4.217     0.000
   62   +   3   B1U.1      0.172130         4.684     0.000
   63   +   3   B2U.1      0.172285         4.688     0.000
   64   +   7    EG.1      0.197990         5.388     0.000

  Orbital occupation is:
   11  A1G(2)
    2  B1G(2)
    2  B2G(2)
    6   EG(2)
   10  A2U(2)
    2  B1U(2)
    2  B2U(2)
    6   EU(2)
  Total number electrons: 106.0000

df              ATOMIC  COORDINATES (au)                  DERIVATIVES (au)
df            x          y          z            x          y          z
df    I     0.000000   0.000000  -2.568482     0.000000   0.000000  -0.000152
df    I     0.000000   0.000000   2.568482     0.000000   0.000000   0.000152
df  binding energy      -0.0879143Ha        -2.39227eV         -55.168kcal/mol


            Total Energy           Binding E                   Time   Iter
Ef       -13829.600543Ha        -0.0879143Ha                 0.274m    6

 Cartesian Hessian Update
 Hessian Updated using BFGS Update


** GEOMETRY OPTIMIZATION IN INTERNAL COORDINATES **
   Searching for a Minimum

   Optimization Cycle:   5

                       Coordinates (Angstroms)
     ATOM       X           Y           Z
    1  I     0.000000    0.000000   -1.359181
    2  I     0.000000    0.000000    1.359181
   Point Group: d4h  Number of degrees of freedom:   1

   Energy is -13829.600542655

 Hessian Updated using BFGS Update

  1 Hessian modes will be used to form the next step
  Hessian Eigenvalues:
     0.116550

 Minimum Search - Taking Simple RFO Step
 Searching for Lamda that Minimizes Along All modes

       Cycle    Total Energy   Energy change   Max Gradient   Max Displacement
opt==    5    -13829.6005427     -0.0000237        0.000152       0.001301


 New Cartesian Coordinates Obtained by Inverse Iteration
Integration points and checksum:        726     106.000003   35

            Total Energy           Binding E       Cnvgnce     Time   Iter
Ef       -13829.600543Ha        -0.0879144Ha      2.93E-05   0.284m    1
Ef       -13829.600543Ha        -0.0879144Ha      1.69E-05   0.288m    2
Ef       -13829.600543Ha        -0.0879144Ha      1.36E-06   0.292m    3
Ef       -13829.600543Ha        -0.0879144Ha      8.77E-08   0.296m    4


Energy of Highest Occupied Molecular Orbital  -0.23865Ha    -6.494eV

    state                         eigenvalue        occupation
                              (au)          (ev)

    1   +   1   A2U.1  -1161.791669    -31613.973     2.000
    2   +   1   A1G.1  -1161.791669    -31613.973     2.000
    3   +   2   A2U.1   -175.078709     -4764.136     2.000
    4   +   2   A1G.1   -175.078709     -4764.136     2.000
    5   +   3   A2U.1   -164.610632     -4479.285     2.000
    6   +   3   A1G.1   -164.610632     -4479.285     2.000
    7   +   1    EG.1   -164.607660     -4479.204     2.000
    9   +   1    EU.1   -164.607660     -4479.204     2.000
   11   +   4   A2U.1    -35.248744      -959.168     2.000
   12   +   4   A1G.1    -35.248744      -959.168     2.000
   13   +   5   A2U.1    -30.841725      -839.246     2.000
   14   +   5   A1G.1    -30.841725      -839.246     2.000
   15   +   2    EG.1    -30.833812      -839.031     2.000
   17   +   2    EU.1    -30.833812      -839.031     2.000
   19   +   6   A2U.1    -22.609437      -615.234     2.000
   20   +   6   A1G.1    -22.609437      -615.234     2.000
   21   +   3    EG.1    -22.607701      -615.187     2.000
   23   +   3    EU.1    -22.607701      -615.187     2.000
   25   +   1   B2U.1    -22.602548      -615.047     2.000
   26   +   1   B1G.1    -22.602548      -615.047     2.000
   27   +   1   B1U.1    -22.602546      -615.047     2.000
   28   +   1   B2G.1    -22.602546      -615.047     2.000
   29   +   7   A1G.1     -6.122188      -166.593     2.000
   30   +   7   A2U.1     -6.122173      -166.593     2.000
   31   +   8   A1G.1     -4.592685      -124.973     2.000
   32   +   8   A2U.1     -4.592526      -124.969     2.000
   33   +   4    EU.1     -4.571956      -124.409     2.000
   35   +   4    EG.1     -4.571946      -124.409     2.000
   37   +   9   A1G.1     -1.958190       -53.285     2.000
   38   +   9   A2U.1     -1.954732       -53.191     2.000
   39   +   5    EU.1     -1.950556       -53.077     2.000
   41   +   5    EG.1     -1.949659       -53.053     2.000
   43   +   2   B1G.1     -1.933661       -52.618     2.000
   44   +   2   B2G.1     -1.933639       -52.617     2.000
   45   +   2   B2U.1     -1.933584       -52.616     2.000
   46   +   2   B1U.1     -1.933562       -52.615     2.000
   47   +  10   A1G.1     -0.660625       -17.977     2.000
   48   +  10   A2U.1     -0.571151       -15.542     2.000
   49   +  11   A1G.1     -0.364003        -9.905     2.000
   50   +   6    EU.1     -0.295742        -8.048     2.000
   52   +   6    EG.1     -0.238649        -6.494     2.000
   54   +  11   A2U.1     -0.180817        -4.920     0.000
   55   +  12   A1G.1      0.065377         1.779     0.000
   56   +   7    EU.1      0.065905         1.793     0.000
   58   +   3   B1G.1      0.093373         2.541     0.000
   59   +   3   B2G.1      0.093442         2.543     0.000
   60   +  12   A2U.1      0.154967         4.217     0.000
   62   +   3   B1U.1      0.172161         4.685     0.000
   63   +   3   B2U.1      0.172316         4.689     0.000
   64   +   7    EG.1      0.198029         5.389     0.000

  Orbital occupation is:
   11  A1G(2)
    2  B1G(2)
    2  B2G(2)
    6   EG(2)
   10  A2U(2)
    2  B1U(2)
    2  B2U(2)
    6   EU(2)
  Total number electrons: 106.0000

df              ATOMIC  COORDINATES (au)                  DERIVATIVES (au)
df            x          y          z            x          y          z
df    I     0.000000   0.000000  -2.567831     0.000000   0.000000  -0.000004
df    I     0.000000   0.000000   2.567831     0.000000   0.000000   0.000004
df  binding energy      -0.0879144Ha        -2.39227eV         -55.168kcal/mol


            Total Energy           Binding E                   Time   Iter
Ef       -13829.600543Ha        -0.0879144Ha                 0.307m    5

 Cartesian Hessian Update
 Hessian Updated using BFGS Update


** GEOMETRY OPTIMIZATION IN INTERNAL COORDINATES **
   Searching for a Minimum

   Optimization Cycle:   6

                       Coordinates (Angstroms)
     ATOM       X           Y           Z
    1  I     0.000000    0.000000   -1.358837
    2  I     0.000000    0.000000    1.358837
   Point Group: d4h  Number of degrees of freedom:   1

   Energy is -13829.600542819

 Hessian Updated using BFGS Update

  1 Hessian modes will be used to form the next step
  Hessian Eigenvalues:
     0.113772

 Minimum Search - Taking Simple RFO Step
 Searching for Lamda that Minimizes Along All modes

       Cycle    Total Energy   Energy change   Max Gradient   Max Displacement
opt==    6    -13829.6005428     -0.0000002        0.000004       0.000032


 ++ Entering Properties Section ++ 




Charge partitioning by Hirshfeld method: 
   I    1 charge                           0.0000
 

 symmetry unique atoms:   1

 dipole moment vector (au):     0.00000     0.00000     0.00000
 dipole magnitude:              0.00000 au               0.0000 debye


Mulliken Population analysis

 Mulliken atomic charges:
          charge    spin 
  I(  1)   0.000   0.000
  I(  2)   0.000   0.000


Plotting output:
  property:                            file name:
  orbital   52   4 + EG   -0.2386  2.00   reaction_homo.grd             
  orbital   54   6 +A2U   -0.1808  0.00   reaction_lumo.grd             

 grid specifications: I_dim, origin, n_intervals to corner:
    3   -3.6283   -3.6283   -6.0934   25   -3.6283   -3.6283    6.6012
   25   -3.6283    3.9306   -6.0934   25    3.9306   -3.6283   -6.0934
 
     ===========================================================
 
 
DATE:     Aug 29 16:30:52 2000
 
Basis set is read from file:
/biodsk/cerius2_4.0/res/DMOL3/BASFILE_v3.5                                                                                          

 Geometry is read from file: reaction.incoor                                                                                                                     

INCOOR, atomic coordinates in au (for archive):
______________________________________________________________________>8

$coordinates
I             0.00000000000000    0.00000000000000   -2.56783129346981
I             0.00000000000000    0.00000000000000    2.56783129346981
$end
______________________________________________________________________>8


N_atoms =    2     N_atom_types =  1


INPUT_DMOL keywords (for archive):
______________________________________________________________________>8

#                                                                     <--
# Input for DMol3, v3.9 generated by Cerius2                          <--
#                                                                     <--
# Title:  I2                                                          <--
                                                                      <--
Calculate               optimize_frequency                            <--
Functional              pwc                                           <--
                                                                      <--
Pseudopotential         none                                          <--
Basis_Version           default                                       <--
Basis                   dnp                                           <--
                                                                      <--
Charge                  0.000                                         <--
Spin_Polarization       restricted                                    <--
Occupation              Fermi                                         <--
                                                                      <--
Symmetry                on                                            <--
                                                                      <--
Integration_Grid        medium                                        <--
Aux_Density             octupole                                      <--
                                                                      <--
                                                                      <--
# Properties Keywords                                                 <--
Mulliken_Analysis       charge                                        <--
Hirshfeld_Analysis      charge                                        <--
Plot                    homo lumo                                     <--
Grid                    box  3  -25  -25  -25  2.0                    <--
                                                                      <--
SCF_Density_Convergence 0.00000100                                    <--
SCF_Charge_Mixing       0.20000000   10.00000000                      <--
SCF_DIIS                6                                             <--
SCF_Iterations          50                                            <--
SCF_Number_Bad_Steps    13                                            <--
SCF_Direct              on                                            <--
SCF_Restart             off                                           <--
                                                                      <--
OPT_Energy_Convergence       0.00001000                               <--
OPT_Gradient_Convergence     0.00100000                               <--
OPT_Displacement_Convergence 0.00100000                               <--
OPT_Iterations               30                                       <--
OPT_Coordinate_System        internal_cartesian                       <--
OPT_Hessian_Update           BFGS                                     <--
OPT_Restart                  off                                      <--
OPT_Max_Displacement         0.30000000                               <--
OPT_Steep_Tol                0.30000000                               <--
OPT_Hessian_Project          on                                       <--
                                                                      <--
Vibration_Project       on                                            <--
Vibration_Steps         2   0.010000                                  <--
Vibration_Restart       off                                           <--
                                                                      <--
Print                   SCF  Brief                                    <--
Print                   OPT  Normal                                   <--
Print                   Eigval_Last_It                                <--
Max_Memory              128                                           <--
______________________________________________________________________>8


Density functional:
 Perdew Wang local correlation

Calculation is Spin_restricted
 

Symmetry group of the molecule: d*h 
  Hessian  retrieved from file

Specifications for basis set selection:
 atomic cutoff radius 10.39 au
 Iodine       nbas= 1  z= 53. 14 radial functions,  spin energy= -0.005Ha
   n=1  L=0  occ= 2.00 e=   -1161.785702Ha    -31613.8109eV
   n=2  L=0  occ= 2.00 e=    -175.072340Ha     -4763.9628eV
   n=2  L=1  occ= 6.00 e=    -164.602334Ha     -4479.0593eV
   n=3  L=0  occ= 2.00 e=     -35.241794Ha      -958.9784eV
   n=3  L=1  occ= 6.00 e=     -30.829534Ha      -838.9147eV
   n=3  L=2  occ=10.00 e=     -22.599138Ha      -614.9541eV
   n=4  L=0  occ= 2.00 e=      -6.114216Ha      -166.3763eV
   n=4  L=1  occ= 6.00 e=      -4.570927Ha      -124.3813eV
   n=4  L=2  occ=10.00 e=      -1.936599Ha       -52.6976eV
   n=5  L=0  occ= 2.00 e=      -0.595116Ha       -16.1939eV
   n=5  L=1  occ= 5.00 e=      -0.266744Ha        -7.2585eV
   n=5  L=0  occ= 0.00 e=      -1.270562Ha       -34.5738eV
   n=5  L=1  occ= 0.00 e=      -0.905253Ha       -24.6332eV
   n=5  L=2  occ= 0.00 e=      -0.419671Ha       -11.4198eV
  

Symmetry orbitals
    n  norb    representation
    1    72        a    
 total number of valence orbitals:     72


 molecule charge=      0.0   active electron number=     106.0
 including core=     106.0   (without charge=            106.0)
 
Integration points and checksum:       6430     106.000003  194

 extra disk use on option Direct_scf off=            5.9Mbytes

 real array elements, matrices vectors etc:      130069       1.0Mbytes
    min recommended for all-incl workspace:      386146       2.9Mbytes
    total reserved                        :     1290658       9.8Mbytes
 integer array elements                   :       24094       0.1Mbytes


 ++ Entering Scf Section ++ 


            Total Energy           Binding E       Cnvgnce     Time   Iter
Ef       -13829.616647Ha        -0.1040186Ha      7.62E-02   0.106m    1
Ef       -13829.610093Ha        -0.0974646Ha      5.93E-02   0.160m    2
Ef       -13829.601006Ha        -0.0883781Ha      9.87E-03   0.214m    3
Ef       -13829.600542Ha        -0.0879136Ha      2.93E-04   0.268m    4
Ef       -13829.600543Ha        -0.0879150Ha      1.60E-04   0.322m    5
Ef       -13829.600543Ha        -0.0879144Ha      1.52E-05   0.376m    6
Ef       -13829.600543Ha        -0.0879144Ha      6.50E-07   0.430m    7


Energy of Highest Occupied Molecular Orbital  -0.23865Ha    -6.494eV

    state                         eigenvalue        occupation
                              (au)          (ev)

    1   +   1   a      -1161.791669    -31613.973     2.000
    2   +   2   a      -1161.791669    -31613.973     2.000
    3   +   3   a       -175.078709     -4764.136     2.000
    4   +   4   a       -175.078709     -4764.136     2.000
    5   +   5   a       -164.610632     -4479.285     2.000
    6   +   6   a       -164.610632     -4479.285     2.000
    7   +   7   a       -164.607659     -4479.204     2.000
    8   +   8   a       -164.607659     -4479.204     2.000
    9   +   9   a       -164.607659     -4479.204     2.000
   10   +  10   a       -164.607659     -4479.204     2.000
   11   +  11   a        -35.248744      -959.168     2.000
   12   +  12   a        -35.248744      -959.168     2.000
   13   +  13   a        -30.841725      -839.246     2.000
   14   +  14   a        -30.841725      -839.246     2.000
   15   +  15   a        -30.833812      -839.031     2.000
   16   +  16   a        -30.833812      -839.031     2.000
   17   +  17   a        -30.833811      -839.031     2.000
   18   +  18   a        -30.833811      -839.031     2.000
   19   +  19   a        -22.609437      -615.234     2.000
   20   +  20   a        -22.609437      -615.234     2.000
   21   +  21   a        -22.607701      -615.187     2.000
   22   +  22   a        -22.607701      -615.187     2.000
   23   +  23   a        -22.607701      -615.187     2.000
   24   +  24   a        -22.607701      -615.187     2.000
   25   +  25   a        -22.602548      -615.047     2.000
   26   +  26   a        -22.602548      -615.047     2.000
   27   +  27   a        -22.602545      -615.047     2.000
   28   +  28   a        -22.602545      -615.047     2.000
   29   +  29   a         -6.122188      -166.593     2.000
   30   +  30   a         -6.122173      -166.593     2.000
   31   +  31   a         -4.592684      -124.973     2.000
   32   +  32   a         -4.592525      -124.969     2.000
   33   +  33   a         -4.571955      -124.409     2.000
   34   +  34   a         -4.571955      -124.409     2.000
   35   +  35   a         -4.571946      -124.409     2.000
   36   +  36   a         -4.571946      -124.409     2.000
   37   +  37   a         -1.958189       -53.285     2.000
   38   +  38   a         -1.954731       -53.191     2.000
   39   +  39   a         -1.950556       -53.077     2.000
   40   +  40   a         -1.950556       -53.077     2.000
   41   +  41   a         -1.949658       -53.053     2.000
   42   +  42   a         -1.949658       -53.053     2.000
   43   +  43   a         -1.933661       -52.618     2.000
   44   +  44   a         -1.933638       -52.617     2.000
   45   +  45   a         -1.933584       -52.616     2.000
   46   +  46   a         -1.933561       -52.615     2.000
   47   +  47   a         -0.660624       -17.977     2.000
   48   +  48   a         -0.571151       -15.542     2.000
   49   +  49   a         -0.364003        -9.905     2.000
   50   +  50   a         -0.295742        -8.048     2.000
   51   +  51   a         -0.295742        -8.048     2.000
   52   +  52   a         -0.238648        -6.494     2.000
   53   +  53   a         -0.238648        -6.494     2.000
   54   +  54   a         -0.180817        -4.920     0.000
   55   +  55   a          0.065377         1.779     0.000

  Orbital occupation is:
   53  a  (2)
  Total number electrons: 106.0000

df              ATOMIC  COORDINATES (au)                  DERIVATIVES (au)
df            x          y          z            x          y          z
df    I     0.000000   0.000000  -2.567831     0.000000   0.000000  -0.000004
df    I     0.000000   0.000000   2.567831     0.000000   0.000000   0.000004
df  binding energy      -0.0879144Ha        -2.39227eV         -55.168kcal/mol


            Total Energy           Binding E                   Time   Iter
Ef       -13829.600543Ha        -0.0879144Ha                 0.798m    8

 ++ Entering Vibrations Section ++ 



 symmetry unique atoms:   1
Warning: orientation along z  assumed for diatomic

 dipole moment vector (au):     0.00000     0.00000     0.00000
 dipole magnitude:              0.00000 au               0.0000 debye



Harmonic frequencies will be computed by finite differences.

 Number of displacements per atom is:   2
 Step size for finite differences is:   0.010000 Bohrs

 finite difference step for:    atom     1    coordinate   3    step  1
Integration points and checksum:       6430     106.000002  194

            Total Energy           Binding E       Cnvgnce     Time   Iter
Ef       -13829.600537Ha        -0.0879091Ha      2.27E-04     0.9m      1
Ef       -13829.600537Ha        -0.0879088Ha      1.31E-04     1.0m      2
Ef       -13829.600538Ha        -0.0879092Ha      1.06E-05     1.1m      3
Ef       -13829.600538Ha        -0.0879092Ha      6.80E-07     1.1m      4

df              ATOMIC  COORDINATES (au)                  DERIVATIVES (au)
df            x          y          z            x          y          z
df    I     0.000000   0.000000  -2.557831     0.000000   0.000000   0.001152
df    I     0.000000   0.000000   2.567831     0.000000   0.000000  -0.001152
df  binding energy      -0.0879092Ha        -2.39213eV         -55.165kcal/mol

Ef       -13829.600538Ha        -0.0879092Ha                   1.5m      5

 dipole moment vector (au):     0.00000     0.00000     0.00000
 dipole magnitude:              0.00000 au               0.0000 debye


 finite difference step for:    atom     1    coordinate   3    step  2
Integration points and checksum:       6430     106.000003  194

            Total Energy           Binding E       Cnvgnce     Time   Iter
Ef       -13829.600539Ha        -0.0879103Ha      4.51E-04     1.6m      1
Ef       -13829.600538Ha        -0.0879096Ha      2.59E-04     1.7m      2
Ef       -13829.600537Ha        -0.0879082Ha      2.08E-05     1.7m      3
Ef       -13829.600537Ha        -0.0879083Ha      1.35E-06     1.8m      4
Ef       -13829.600537Ha        -0.0879083Ha      4.80E-08     1.8m      5

df              ATOMIC  COORDINATES (au)                  DERIVATIVES (au)
df            x          y          z            x          y          z
df    I     0.000000   0.000000  -2.577831     0.000000   0.000000  -0.001127
df    I     0.000000   0.000000   2.567831     0.000000   0.000000   0.001127
df  binding energy      -0.0879083Ha        -2.39211eV         -55.164kcal/mol

Ef       -13829.600537Ha        -0.0879083Ha                   2.2m      6

 dipole moment vector (au):     0.00000     0.00000     0.00000
 dipole magnitude:              0.00000 au               0.0000 debye

  symmetry unique atom is 0

Projecting translations and rotations out


     vibrational frequencies, intensities
  mode     au_amu        cm-1      km/mol
    6    0.042376       217.8        0.00


  Frequencies (cm-1) and normal modes 
        6:  217.8
  
 I  x      0.0000
    y      0.0000
    z      0.3742
 I  x      0.0000
    y      0.0000
    z     -0.3742



  *****************************************
     Dipole derivatives wrt normal modes   
  mode               dMu/dmode [a.u.]      

    6:          0.0000    0.0000    0.0000
 Zero point vibrational energy:     0.311415 kcal/mol



________________________________________________________________


 STANDARD THERMODYNAMIC QUANTITIES AT   298.15 K  AND     1.00 ATM

   Zero point vibrational energy:        0.311 kcal/mol

   Atom    1 Element I  Has Mass  126.90400
   Atom    2 Element I  Has Mass  126.90400
   Molecular Mass:   253.808000 amu
   Principal axes and moments of inertia in atomic units:
                               1              2              3
    Eigenvalues --           0.00000     1673.54842     1673.54842
          X                  0.00000        0.00000        1.00000
          Y                  0.00000        1.00000        0.00000
          Z                  1.00000        0.00000        0.00000
   Rotational Symmetry Number is   2
     (this Number is not used in calculation of Free Energy)
   The Molecule is a Symmetric Top
   Symmetry Point Group d*h 

   H,Trans:                0.889 kcal/mol
   H,Rot  :                0.592 kcal/mol
   H,pV   :                0.592 kcal/mol
   H,Vib - ZPVE:           0.335 kcal/mol
   S,Trans:               42.494  cal/mol.K
   S,Rot  :               19.194  cal/mol.K   with Symmetry Number:   1
   S,Rot  :               17.817  cal/mol.K   with Symmetry Number:   2
   S,Vib  :                1.977  cal/mol.K
   C,Trans:                4.968  cal/mol.K
   C,Rot  :                1.987  cal/mol.K
   C,Vib  :                1.814  cal/mol.K
   ===================================
   H,Total - ZPVE:         2.408 kcal/mol
   S,Total:               63.665  cal/mol.K
   C,Total (p):            8.769  cal/mol.K
   G,Total:              -16.573 kcal/mol

________________________________________________________________



 STANDARD THERMODYNAMIC QUANTITIES AT TEMPERATURE, T (K)

       T        Entropy   Heat_Capacity   Enthalpy   Free_Energy
      (K)          S  (cal/mol.K) Cp         H  (kcal/mol)  G

                                            (ZPVE is included)

________________________________________________________________

  1  100.00       54.462        7.884        1.035       -4.411
  2  125.00       56.253        8.162        1.236       -5.796
  3  150.00       57.759        8.354        1.443       -7.221
  4  175.00       59.057        8.487        1.653       -8.682
  5  200.00       60.197        8.581        1.867      -10.173
  6  225.00       61.212        8.650        2.082      -11.691
  7  250.00       62.126        8.701        2.299      -13.233
  8  275.00       62.958        8.741        2.517      -14.796
  9  300.00       63.719        8.771        2.736      -16.380
 10  325.00       64.422        8.795        2.956      -17.982
 11  350.00       65.075        8.815        3.176      -19.601
 12  375.00       65.684        8.831        3.396      -21.235
 13  400.00       66.254        8.844        3.617      -22.884
 14  425.00       66.791        8.855        3.838      -24.548
 15  450.00       67.297        8.864        4.060      -26.224
 16  475.00       67.776        8.872        4.282      -27.912
 17  500.00       68.232        8.879        4.504      -29.612
 18  525.00       68.665        8.884        4.726      -31.324
 19  550.00       69.078        8.889        4.948      -33.045
 20  575.00       69.474        8.894        5.170      -34.777
 21  600.00       69.852        8.898        5.392      -36.519
 22  625.00       70.216        8.901        5.615      -38.270
 23  650.00       70.565        8.904        5.837      -40.030
 24  675.00       70.901        8.907        6.060      -41.798
 25  700.00       71.225        8.909        6.283      -43.575
 26  725.00       71.537        8.912        6.506      -45.359
 27  750.00       71.840        8.914        6.728      -47.151
 28  775.00       72.132        8.916        6.951      -48.951
 29  800.00       72.415        8.917        7.174      -50.758
 30  825.00       72.689        8.919        7.397      -52.572
 31  850.00       72.956        8.920        7.620      -54.392
 32  875.00       73.214        8.921        7.843      -56.219
 33  900.00       73.466        8.922        8.066      -58.053
 34  925.00       73.710        8.923        8.289      -59.893
 35  950.00       73.948        8.924        8.512      -61.738
 36  975.00       74.180        8.925        8.735      -63.590
 37 1000.00       74.406        8.926        8.959      -65.447

________________________________________________________________

 time all done       2.20m      132.28s