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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
|
