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Software Introduction
ADF | ||
ADF is a program for DFT calculations which uses Slater Type Orbitals (STOs) as basis functions. As STOs resemble the true atomic orbitals more closely than the more common Gaussian Type Orbitals (GTOs), fewer STOs than GTOs are needed for an equivalent level of accuracy. ADF has a database with thoroughly tested basis set files, ranging in quality from single zeta to quadruple zeta basis sets with various diffuse and polarization functions. They are available for all elements, including lanthanides and actinides. ADF uses the unique te Velde-Baerends numerical integration scheme, in which the grid is automatically adapted to the available basis functions and to the accuracy requested by the user through a single input parameter. It can also be used to carry out fast geometry optimisation due to a newly implemented algorithm. For a more detailed account, please refer to the ADF publication "Chemistry with ADF", J. Comput. Chem., Vol. 22, No.9, 931-967 (2001). ADF is especially well suited for calculations involving large inorganic and organo-metallic systems containing transition metals, as it can provide numerical stability for complex transition metal compounds as well as for simpler systems containing only light atoms. The relativistic methods and basis sets in ADF enable treatment of molecules with very heavy elements. The density fit procedure reduces the cost of the Coulomb potential evaluation. The set up of ADF is very different to any other program, due to ADF's fragment oriented approach. Each system is built up from fragments. The molecular one-electron orbitals are calculated as linear combinations of fragment orbitals, and the final analyses of properties such as the bonding energy is calculated in terms of fragment properties. The fragments may be single atoms or larger moieties. When computing a system in terms of its constituent fragments, the fragments must be computed first and their properties can then be passed on to the final calculation. This is done by attaching fragment files, which contain the necessary information. A fragment file is simply the file produced by ADF using the Create command. The input for ADF consists of keywords which are not case sensitive. Input is read until either the end-of-file condition (eor) becomes true, or until a record END INPUT is encountered, whichever comes first. Note that the total energy is not computed by ADF, as the program prints the bonding energy defined relative to the fragments and its decomposition into terms that are useful for chemical interpretation. | ||
Examples | ||
Example 1. Geometry optimisation of water Example 2. Geometry optimisation of ferrocene with ZORA Note: All explanations are given in red. | ||
| Example 1. Geometry optimisation of water The following example is used to illustrate the fragment oriented approach. The calculation is a geometry optimisation for a single water molecule. Two input files are required for this job. First, fragment files are created for hydrogen (H) and oxygen (O) (frag_water.in) using Create. The outputs (fragment files) from the first calculation are then read into a second input file (water.in) which controls the geometry optimisation. The location of the ADF executable ($ADFBIN) and basis set ($ADFRESOURCES) used must be specified accordingly. A simple shell script can be used to run the program. | ||
Input | ||
frag_water.in #! /bin/sh $ADFBIN/adf -n1 << eor Create O $ADFRESOURCES/DZP/O.1s end input eor mv TAPE21 t21.O $ADFBIN/adf -n1 << eor Create H $ADFRESOURCES/DZP/H end input eor mv TAPE21 t21.H rm [A-Z]* logfile
water.in title WATER Geometry Optimization with Internal Coordinates ATOMS Z-Matrix 1. O 0 0 0 2. H 1 0 0 rOH 3. H 1 2 0 rOH theta END Geovar rOH=0.9 theta=100 END FRAGMENTS H t21.H O t21.O END GEOMETRY END END INPUT
Input file (gzipped) frag_water.in can be downloaded here. Input file (gzipped) water.in can be downloaded here. | ||
Output | ||
(INPUT FILE)
The first part is to create the oxygen fragment.
Create O /home/columbus_chem/ccwp/adf2002/atomicdata/DZP/O.1s
end input
*******************************************************************************
* *
* ------------------------------------- *
* Amsterdam Density Functional (ADF) 2002.02 26 June, 2002 *
* ------------------------------------- *
* *
* *
* ================= *
* | | *
* | A D F | *
* | | *
* ================= *
* *
* *
* Online information and documentation: http://www.scm.com *
* E-mail: support@scm.com info@scm.com *
* *
* Scientific publications using ADF results must be properly referenced *
* See the User Manuals (or the web site) for recommended citations *
* *
********************************* dec_osf1 **********************************
ADF 2002.02 RunTime: Jan29-2003 16:26:12
Oxygen (III, 1s frozen)
===========================
A T T A C H E D F I L E S
===========================
CREATE - Data File: /home/columbus_chem/ccwp/adf2002/atomicdata/DZP/O.1s
Oxygen (III, 1s frozen)
===============================
M O D E L P A R A M E T E R S
===============================
DENSITY FUNCTIONAL POTENTIAL (scf)
LDA: VWN
Gradient Corrections: ---
SPIN (restricted / unrestr.)
Molecule: Restricted
OTHER ASPECTS
Relativistic Corrections: ---
Core Treatment: Frozen Orbital(s)
Electric Field: ---
Hyperfine or Zeeman Interaction: ---
=====================================
S Y M M E T R Y , E L E C T R O N S
=====================================
Symmetry: ATOM
Subspecies
----------
S
P:x P:y P:z
D:z2 D:x2-y2 D:xy D:xz D:yz
F:z3 F:z F:xyz F:z2x F:z2y F:x F:y
Configuration of Valence Electrons
==================================
Occupation Numbers
-------------------------------------------------
S 2
P 4
D 0
F 0
-------------------------------------------------
Total: 6
Net Charge: 0 (Nuclei minus Electrons)
Preset values for MO occupations will be applied through SCF cycle no. 1000000
Thereafter, the program will assign electrons to MOs that are spatially
similar to the occupied MOs in a "reference" cycle ("KeepOrbitals").
The reference cycle is always the PREVIOUS cycle: it will evolve with
the SCF procedure.
================================
(Slater-type) F U N C T I O N S *** (Basis and Fit) ***
================================
Atom Type 1 (O)
==============
Valence Basis Sets: 6
-----------------------
1 S 7.360000
2 S 1.700000
2 S 2.820000
2 P 1.300000
2 P 3.060000
3 D 2.000000
Frozen Core Shells
------------------
S: 1
Charge Fitting Sets (for the computation of the Coulomb Potential): 20
-----------------------------------------------------------------------
1 S 14.720000
2 S 15.800000
2 S 10.350000
2 S 6.780000
3 S 6.540000
3 S 4.570000
3 S 3.200000
3 S 2.240000
2 P 11.440000
2 P 7.050000
3 P 6.420000
3 P 4.270000
3 P 2.840000
3 D 10.360000
3 D 6.220000
3 D 3.730000
3 D 2.240000
4 F 6.200000
4 F 3.700000
5 G 4.500000
BAS: List of all Elementary Cartesian Basis Functions
=====================================================
The numbering in the list below (to the right of the function characteristics) is referred
to in print-outs of MO eigenvectors and Mulliken populations in the BAS representation
(as contrasted to the SFO representation).
Notes:
1. The functions are characterized by a polynomial prefactor (powers of x,y,z and r) and
an exponential decay factor alpha.
2. Since the basis sets are specific for an atom TYPE, the individual functions occur on
all atoms of that type.
3. The word 'Core' in the left margin signals that it is a Core Function (CF) : not a
degree of freedom in the valence set, but only used to ensure orthogonalization of
the other (true valence basis functions on the frozen Core Orbitals.
(power of) X Y Z R Alpha on Atom
========== ===== ==========
O 1
---------------------------------------------------------------------------
Core 0 0 0 0 7.360 1
0 0 0 1 1.700 2
0 0 0 1 2.820 3
1 0 0 0 1.300 4
0 1 0 0 1.300 5
0 0 1 0 1.300 6
1 0 0 0 3.060 7
0 1 0 0 3.060 8
0 0 1 0 3.060 9
2 0 0 0 2.000 10
1 1 0 0 2.000 11
1 0 1 0 2.000 12
0 2 0 0 2.000 13
0 1 1 0 2.000 14
0 0 2 0 2.000 15
1
***************************************************************************************************
***********************
* T E C H N I C A L *
***********************
=============================================================
P A R A L L E L I Z A T I O N and V E C T O R I Z A T I O N
=============================================================
Nr of parallel processes: 1
Internal max. (compile-time) nr of processes: 128
Maximum vector length in NumInt loops: 128
===============
I O vs. C P U *** (store numerical data on disk or recalculate) ***
===============
Basis functions: recalculate when needed
Fit functions: recalculate when needed
IO buffersize (Mb): 20.000000
Max memory usage (Mb): 80.000000
Dynamic allocation blocks (Mb):
Reals: 1.000000
Integers: 0.500000
Logicals: 0.031250
Strings: 1.500000
=====================
S C F U P D A T E S
=====================
Max. nr. of cycles: 100
Convergence criterion: 0.0000000100
secondary criterion: 0.0000000100
Mix parameter (when DIIS does not apply): 0.2000000000
Special mix parameter for the first cycle: 1.0000000000
DIIS (Direct Inversion in Iteration Space)
Replace damping when SCF Error is below: 0.5000000000
Apply anyway after SCF cycle:
5
(Max.) nr. of expansion vectors: 10
Upperbound on expansion coefficients: 5.0000000000
(when exceeded, IterationSpace is re-built)
2nd Upperbound on coefficients: 25.0000000000
(when exceeded, simple damping will be used)
Automatic ElectronSmearing (in case of problematic SCF convergence) disabled
=================
P R E C I S I O N *** (General: NumInt, NeglectFunctionTails, ...) ***
=================
NumInt: Target precision: 10.0000000000
------- Initial precision: 10.0000000000
Min. precision (optimization): 10.0000000000
Neglect Functions: Basis functions: 0.1000000000E-11
------------------ Fit functions: 0.1000000000E-11
===========================
L I N E A R S C A L I N G
===========================
Cut-off radii density fit: 0.1000000000E-13
Overlap cut-off criterion AO matrix elements: 0.1000000000E-11
Cut-offs for Coulomb potential and fitted density:0.1000000000E-13
Cut-off criterion for Coulomb multipole terms: 0.1000000000E-13
1
***************************************************************************************************
***************************
* C O M P U T A T I O N *
***************************
Number of elements of the density matrix on this node (used, total): 120 120
===================================================
Numerical Integration : Atomic Polyhedra (Te Velde) *** (parameters, tests) ***
===================================================
General Accuracy Parameter : 10.00
Symmetry used in the points section: ATOM
Summary of the Symmetry Unique Points:
--------------------------------------
Nr. of used Symmetry Operators 1
Points in the Atomic Spheres 51
Points in the Atomic Polyhedra 0
Points in the Outer Region 0
----------------------------------------------------
Total 51
Sum of Weights 58501.056183
Total nr. of points: 51
Nr. of blocks: 1
Block length: 51
Nr. of dummy points: 0
Test of Precision of the Numerical Integration Grid
===================================================
Integral of the Total Core Density: 1.99999999970567
Relative Error: -1.472E-10
=====
S C F
=====
CYCLE 1
orbitals (Q,E):
---------------
S :1...2 ( 2.00 -0.8810) ( 0.00 1.0150)
P :1...2 ( 4.00 -0.3493) ( 0.00 0.8022)
D :1...1 ( 0.00 1.0499)
CYCLE 2
d-Pmat mean: 0.75E-11
imax= 3: 0.18E-10
orbitals (Q,E):
---------------
S :1...2 ( 2.00 -0.8810) ( 0.00 1.0150)
P :1...2 ( 4.00 -0.3493) ( 0.00 0.8022)
D :1...1 ( 0.00 1.0499)
SCF CONVERGED
CYCLE 3
1
***************************************************************************************************
*******************
* R E S U L T S *
*******************
Orbital Energies, per Irrep and Spin:
======================================
Occup E (au) E (eV) Diff (eV) with prev. cycle
----- -------------------- ------ --------------------------
S
1 2.000 -0.88095095955209E+00 -23.972 1.95E-10
2 0.000 0.10149778486491E+01 27.619
P
1 4.000 -0.34929722970181E+00 -9.505 1.92E-10
2 0.000 0.80224024104393E+00 21.830
D
1 0.000 0.10498775750723E+01 28.569
Partially Occupied:
1 P -0.34929722970181E+00
HOMO : 1 S -0.88095095955209E+00
LUMO : 2 P 0.80224024104393E+00
Orbital Energies, all Irreps
========================================
Irrep no. (spin) Occup E (au) E (eV)
---------------------------------------------------------------------------
S 1 2.00 -0.88095095955209E+00 -23.9719
P 1 4.00 -0.34929722970181E+00 -9.5049
P 2 0.00 0.80224024104393E+00 21.8301
S 2 0.00 0.10149778486491E+01 27.6190
D 1 0.00 0.10498775750723E+01 28.5686
Orbital Energies of the Core Orbitals:
======================================
(Note that the atoms are grouped by atomtype, see the labels, and may hence NOT be in input order)
AtomType Orbital Atom E (au) E (eV)
-------- ------- ---- -------------------- ----------------
O 1S 1 -0.18787411360557E+02 -511.232
=======================================
M U L L I K E N P O P U L A T I O N S
=======================================
The survey below gives for each atom:
a) the total charge (Z minus electrons)
b) the net spin polarization (nr of electrons spin-A minus spin-B)
c) for each spin the atomic electron valence density (integrated) per L-value.
Atom Charge Spin density S P D F
---- ------ ------------ ------ ------ ------ ------
1 O 0.0000 2.0000 4.0000 0.0000 0.0000
Populations of individual BAS functions
----------------------------------------
1 O 0.0003 0.9755 1.0241 0.6553 0.6553 0.6553 0.6780 0.6780 0.6780 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
Gross Charges per Atom (Z minus electrons)
==========================================
0.0000
Net Total: 0.00000000
Atom-Atom Population Matrix (off-diagonal elements not doubled)
===============================================================
1 : 6.0000
=============
Dipole Moment *** (Debye) ***
=============
Vector : 0.00000000 0.00000000 0.00000000
Magnitude: 0.00000000
=========================================
Quadrupole Moment (Buckingham convention) *** (a.u.) ***
=========================================
Vector : 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
===============================================================================
Electrostatic potential at the Nuclei due to valence electrons and other nuclei
===============================================================================
Atom Potential
---- ---------
1) O 6.96888372
*******************************************************************************
A D F E X I T
NORMAL TERMINATION This indicates the end of a calculation.
=================
Timing Statistics
=================
Total Used : CPU= 0.25 System= 0.14 Elapsed= 0.46
Calls Section ( Mean, Percentage )
---------------------------------------------------------------------------------------------------
3 >< ................ 0.00 1.98 0.00 3.45 0.00 2.74
1 INIT ................ 0.01 4.35 0.01 10.34 0.03 7.37
1 GEOMET ................ 0.02 9.88 0.06 40.69 0.09 20.42
1 INPUTA ................ 0.01 5.93 0.00 2.76 0.02 4.42
1 MAINSY ................ 0.01 3.16 0.00 2.07 0.01 2.95
1 SYMFIT ................ 0.00 0.79 0.00 0.00 0.00 0.42
1 CORORT ................ 0.00 0.40 0.00 0.69 0.00 0.42
1 SYMORB ................ 0.00 1.19 0.00 0.00 0.00 1.05
1 FITINT ................ 0.01 3.56 0.01 5.52 0.02 3.79
1 CLSMAT ................ 0.00 0.79 0.00 0.00 0.00 0.42
1 ORTHON ................ 0.01 2.37 0.00 0.00 0.01 1.26
1 CRTP12 ................ 0.01 4.35 0.00 1.38 0.01 2.74
1 ETALOW ................ 0.00 1.19 0.00 0.00 0.00 0.63
1 GENPT ................ 0.02 8.30 0.00 2.76 0.02 5.26
1 PTCOR ................ 0.00 1.19 0.00 1.38 0.00 1.05
1 PTBAS ................ 0.00 1.19 0.00 0.69 0.00 0.84
4 FOCK00 ................ 0.00 5.93 0.00 2.76 0.01 4.84
3 FOCKY ................ 0.02 19.37 0.00 2.76 0.02 12.84
3 FOCKTR ................ 0.00 1.98 0.00 3.45 0.01 3.37
3 FOCKNM ................ 0.00 0.00 0.00 0.00 0.00 0.00
3 SDIIS ................ 0.00 1.58 0.00 0.69 0.00 1.47
3 EMERGE ................ 0.01 8.30 0.00 5.52 0.01 8.00
3 RHOFIH ................ 0.00 2.37 0.00 0.69 0.00 1.68
1 COREPS ................ 0.01 3.56 0.00 2.76 0.02 3.79
1 POPAN ................ 0.01 2.37 0.00 1.38 0.01 1.68
1 DEBYE ................ 0.00 0.00 0.00 0.00 0.00 0.42
1 QMPOT ................ 0.00 0.79 0.00 0.69 0.00 0.84
1 EXIT PROCEDURE ......... 0.01 3.16 0.01 7.59 0.02 5.26
Currently Open Files (EXIT00)
====================
Unit Access Format Status Type Ident (file)
-------------------------------------------------------
3 SEQ FORM TRANSP NORMAL LOGFILE
( logfile )
9 SEQ BINA LOCAL NORMAL $UNKNOWN
Buffered I/O statistics
=======================
Memory available: 20971520
Number of records fitting in memory: 5041
Input : 2.6% of 1036 *4k bytes
Output: 14.5% of 816 *4k bytes
Records from serial files evicted: 0
others evicted: 0
Hash table lookups: 5158 with 0 conflicts ( 0.00%)
Workspace Manager statistics
============================
Allocate : 318
Delocate : 109
Relocate : 18
Extend : 1
Find : 85
Available : 12
Check : 3
Hide : 4
Freeze : 4
Print : 1
(All arrays delocated)
***************************************************************************************************
(LOGFILE) The logfile containing a summary of the processes in the calculation is appended to the end of the output file.
(INPUT FILE)
title WATER Geometry Optimization with Internal Coordinates
ATOMS Z-Matrix
1. O 0 0 0
2. H 1 0 0 rOH
3. H 1 2 0 rOH theta
END
Geovar
rOH=0.9
theta=100
END
FRAGMENTS
H t21.H
O t21.O
END
GEOMETRY
END
END INPUT
*******************************************************************************
* *
* ------------------------------------- *
* Amsterdam Density Functional (ADF) 2002.02 26 June, 2002 *
* ------------------------------------- *
* *
* *
* ================= *
* | | *
* | A D F | *
* | | *
* ================= *
* *
* *
* Online information and documentation: http://www.scm.com *
* E-mail: support@scm.com info@scm.com *
* *
* Scientific publications using ADF results must be properly referenced *
* See the User Manuals (or the web site) for recommended citations *
* *
********************************* dec_osf1 **********************************
ADF 2002.02 RunTime: Jan29-2003 16:39:25
WATER Geometry Optimization with Internal Coordinates
===========================
A T T A C H E D F I L E S
===========================
===============================
M O D E L P A R A M E T E R S
===============================
DENSITY FUNCTIONAL POTENTIAL (scf)
LDA: VWN
Gradient Corrections: ---
SPIN (restricted / unrestr.)
Molecule: Restricted
Fragments: Restricted
OTHER ASPECTS
Relativistic Corrections: ---
Core Treatment: Frozen Orbital(s)
Electric Field: ---
Hyperfine or Zeeman Interaction: ---
Fragment File(s)
----------------
O: The fragment files produced in the frag_water calculation are read into this calculation.
file : t21.O
jobid: ADF 2002.02 RunTime: Jan29-2003 16:26:12
title: Oxygen (III, 1s frozen)
H:
file : t21.H
jobid: ADF 2002.02 RunTime: Jan29-2003 16:26:13
title: Hydrogen (III)
*********************************************
* R U N T Y P E : GEOMETRY OPTIMIZATION *
*********************************************
Start of geometry optimisation.
===============
G E O M E T R Y *** Planar Molecule ***
===============
ATOMS
===== X Y Z CHARGE
(Angstrom) Nucl +Core At.Mass
-------------------------- ---------------- -------
1 O 0.0000 0.0000 0.0000 8.00 6.00 15.9949
2 H 0.0000 -0.6894 -0.5785 1.00 1.00 1.0078
3 H 0.0000 0.6894 -0.5785 1.00 1.00 1.0078
FRAGMENTS
========= Atoms in this Fragment Cart. coord.s (Angstrom)
-------------------------------------------------------
1 O 1 O 0.000000 0.000000 0.000000
2 H 2 H 0.000000 -0.689440 -0.578509
3 H 3 H 0.000000 0.689440 -0.578509
Interatomic Distance Matrix (Angstrom)
--------------------------------------
1) 0.000
2) 0.900 0.000
3) 0.900 1.379 0.000
Min. Distance = 0.9000
Max. Distance = 1.3789
=====================================
S Y M M E T R Y , E L E C T R O N S
=====================================
Symmetry deduced by the program.
Symmetry: C(2V)
Subspecies
----------
A1
A2
B1
B2
Configuration of Valence Electrons
==================================
( determined in the SCF procedure )
Total: 8 Number of valence electrons.
Net Charge: 0 (Nuclei minus Electrons)
Aufbau principle for MO occupations will be applied through SCF cycle no. 30
Thereafter, the program will assign electrons to MOs that are spatially
similar to the occupied MOs in a "reference" cycle ("KeepOrbitals").
The reference cycle is always the PREVIOUS cycle: it will evolve with
the SCF procedure.
1
***************************************************************************************************
****************************************
* B U I L D : (Fragments, Functions) *
****************************************
=======
S F O s *** (Symmetrized Fragment Orbitals) ***
=======
SFOs are linear combinations of (valence) Fragment Orbitals (FOs), such that the SFOs transform as the
irreducible representations of the (molecular) symmetry group. Each SFO is therefore characterized by
an irrep of the molecule and by a few (or only one) generating FOs.
The SFOs constitute a symmetry-adapted basis for the Fock matrix. The MO eigenvector coefficients in
this basis provide a direct interpretation of the MOs in terms of Frontier Orbital Theory.
The SFOs are combined with auxiliary Core Functions (CFs) to ensure orthogonalization on the (frozen)
Core Orbitals (COs). The Core-orthogonalized SFOs (CSFOs) constitute the true Fock basis.
The FOs, and hence also the (C)SFOs are combinations of the elementary basis functions (BAS). The basis
functions that participate in the description of the SFOs depend on the irrep. The indices of the
involved functions are printed below for each irrep.
(The complete list of primitive basis functions is printed in another section)
Total nr. of (C)SFOs (summation over all irreps) : 23
NOTE: a (C)SFO that is defined as a combination of more than one FO is usually NOT normalized.
=== A1 ===
Nr. of SFOs : 10
Cartesian basis functions that participate in this irrep (total number = 16) :
1 2 3 6 9 15 10 13 16 21
17 22 20 25 19 24
SFO (index Fragment Generating Expansion in Fragment Orbitals
indx incl.CFs) Occup Orb.Energy FragmentType Coeff. Orbital on Fragment
--------------------------------------------------------------------------------------
1 2 2.000 -0.881 au O 1.00 1 S 1
( -23.972 eV)
2 3 -- 1.015 au O 1.00 2 S 1
( 27.619 eV)
3 4 1.333 -0.349 au O 1.00 1 P:z 1
( -9.505 eV)
4 5 -- 0.802 au O 1.00 2 P:z 1
( 21.830 eV)
5 6 -- 1.050 au O 1.00 1 D:z2 1
( 28.569 eV)
6 7 -- 1.050 au O 1.00 1 D:x2-y2 1
( 28.569 eV)
7 8 1.000 -0.235 au H 0.71 1 S 2
( -6.383 eV) 0.71 1 S 3
8 9 -- 0.403 au H 0.71 2 S 2
( 10.959 eV) 0.71 2 S 3
9 10 -- 0.402 au H 0.71 1 P:y 2
( 10.942 eV) -0.71 1 P:y 3
10 11 -- 0.402 au H 0.71 1 P:z 2
( 10.942 eV) 0.71 1 P:z 3
=== A2 ===
Nr. of SFOs : 2
Cartesian basis functions that participate in this irrep (total number = 3) :
11 18 23
SFO (index Fragment Generating Expansion in Fragment Orbitals
indx incl.CFs) Occup Orb.Energy FragmentType Coeff. Orbital on Fragment
--------------------------------------------------------------------------------------
1 1 -- 1.050 au O 1.00 1 D:xy 1
( 28.569 eV)
2 2 -- 0.402 au H 0.71 1 P:x 2
( 10.942 eV) -0.71 1 P:x 3
=== B1 ===
Nr. of SFOs : 4
Cartesian basis functions that participate in this irrep (total number = 5) :
4 7 12 18 23
SFO (index Fragment Generating Expansion in Fragment Orbitals
indx incl.CFs) Occup Orb.Energy FragmentType Coeff. Orbital on Fragment
--------------------------------------------------------------------------------------
1 1 1.333 -0.349 au O 1.00 1 P:x 1
( -9.505 eV)
2 2 -- 0.802 au O 1.00 2 P:x 1
( 21.830 eV)
3 3 -- 1.050 au O 1.00 1 D:xz 1
( 28.569 eV)
4 4 -- 0.402 au H 0.71 1 P:x 2
( 10.942 eV) 0.71 1 P:x 3
=== B2 ===
Nr. of SFOs : 7
Cartesian basis functions that participate in this irrep (total number = 11) :
5 8 14 16 21 17 22 20 25 19
24
SFO (index Fragment Generating Expansion in Fragment Orbitals
indx incl.CFs) Occup Orb.Energy FragmentType Coeff. Orbital on Fragment
--------------------------------------------------------------------------------------
1 1 1.333 -0.349 au O 1.00 1 P:y 1
( -9.505 eV)
2 2 -- 0.802 au O 1.00 2 P:y 1
( 21.830 eV)
3 3 -- 1.050 au O 1.00 1 D:yz 1
( 28.569 eV)
4 4 1.000 -0.235 au H 0.71 1 S 2
( -6.383 eV) -0.71 1 S 3
5 5 -- 0.403 au H 0.71 2 S 2
( 10.959 eV) -0.71 2 S 3
6 6 -- 0.402 au H 0.71 1 P:y 2
( 10.942 eV) 0.71 1 P:y 3
7 7 -- 0.402 au H 0.71 1 P:z 2
( 10.942 eV) -0.71 1 P:z 3
================================
(Slater-type) F U N C T I O N S *** (Basis and Fit) ***
================================
Atom Type 1 (O)
==============
Valence Basis Sets: 6
-----------------------
1 S 7.360000
2 S 1.700000
2 S 2.820000
2 P 1.300000
2 P 3.060000
3 D 2.000000
Frozen Core Shells
------------------
S: 1
Charge Fitting Sets (for the computation of the Coulomb Potential): 20
-----------------------------------------------------------------------
1 S 14.720000
2 S 15.800000
2 S 10.350000
2 S 6.780000
3 S 6.540000
3 S 4.570000
3 S 3.200000
3 S 2.240000
2 P 11.440000
2 P 7.050000
3 P 6.420000
3 P 4.270000
3 P 2.840000
3 D 10.360000
3 D 6.220000
3 D 3.730000
3 D 2.240000
4 F 6.200000
4 F 3.700000
5 G 4.500000
Atom Type 2 (H)
==============
Valence Basis Sets: 3
-----------------------
1 S 0.760000
1 S 1.280000
2 P 1.250000
Charge Fitting Sets (for the computation of the Coulomb Potential): 11
-----------------------------------------------------------------------
1 S 3.160000
1 S 2.090000
1 S 1.380000
2 S 1.500000
2 P 4.000000
2 P 2.650000
2 P 1.750000
3 D 4.000000
3 D 2.500000
4 F 3.000000
5 G 4.000000
BAS: List of all Elementary Cartesian Basis Functions
=====================================================
The numbering in the list below (to the right of the function characteristics) is referred
to in print-outs of MO eigenvectors and Mulliken populations in the BAS representation
(as contrasted to the SFO representation).
Notes:
1. The functions are characterized by a polynomial prefactor (powers of x,y,z and r) and
an exponential decay factor alpha.
2. Since the basis sets are specific for an atom TYPE, the individual functions occur on
all atoms of that type.
3. The word 'Core' in the left margin signals that it is a Core Function (CF) : not a
degree of freedom in the valence set, but only used to ensure orthogonalization of
the other (true valence basis functions on the frozen Core Orbitals.
(power of) X Y Z R Alpha on Atom
========== ===== ==========
O 1
---------------------------------------------------------------------------
Core 0 0 0 0 7.360 1
0 0 0 1 1.700 2
0 0 0 1 2.820 3
1 0 0 0 1.300 4
0 1 0 0 1.300 5
0 0 1 0 1.300 6
1 0 0 0 3.060 7
0 1 0 0 3.060 8
0 0 1 0 3.060 9
2 0 0 0 2.000 10
1 1 0 0 2.000 11
1 0 1 0 2.000 12
0 2 0 0 2.000 13
0 1 1 0 2.000 14
0 0 2 0 2.000 15
H 2 3
---------------------------------------------------------------------------
0 0 0 0 0.760 16 21
0 0 0 0 1.280 17 22
1 0 0 0 1.250 18 23
0 1 0 0 1.250 19 24
0 0 1 0 1.250 20 25
1
***************************************************************************************************
***********************
* T E C H N I C A L *
***********************
=============================================================
P A R A L L E L I Z A T I O N and V E C T O R I Z A T I O N
=============================================================
Nr of parallel processes: 1
Internal max. (compile-time) nr of processes: 128
Maximum vector length in NumInt loops: 128
===============
I O vs. C P U *** (store numerical data on disk or recalculate) ***
===============
Basis functions: recalculate when needed
Fit functions: recalculate when needed
IO buffersize (Mb): 20.000000
Max memory usage (Mb): 80.000000
Dynamic allocation blocks (Mb):
Reals: 1.000000
Integers: 0.500000
Logicals: 0.031250
Strings: 1.500000
===============================
G E O M E T R Y U P D A T E S
===============================
Geometry optimisation method and convergence criteria - defaults used.
Optimization coordinates: Z-matrix
Hessian update method: BFGS (Broyden-Fletcher-Goldfarb-Shanno)
Iterative Geometry Improvements:
Max. nr. of iterations: 30
Convergence criteria:
Change in energy (hartree): 0.0010000000
Gradients (au/Angstrom): 0.0100000000
Cart/bondlength changes (Angstrom): 0.0100000000
Angular changes (degree): 0.5000000000
Max. steps to take:
Cart/bondlengths (Angstrom): 0.3000000000
Angles (degree): 10.0000000000
=====================
S C F U P D A T E S
=====================
SCF specifications - defaults used.
Max. nr. of cycles: 50
Convergence criterion: 0.0000010000
secondary criterion: 0.0010000000
Mix parameter (when DIIS does not apply): 0.2000000000
DIIS (Direct Inversion in Iteration Space)
Replace damping when SCF Error is below: 0.5000000000
Apply anyway after SCF cycle:
5
(Max.) nr. of expansion vectors: 10
Upperbound on expansion coefficients: 5.0000000000
(when exceeded, IterationSpace is re-built)
2nd Upperbound on coefficients: 25.0000000000
(when exceeded, simple damping will be used)
=================
P R E C I S I O N *** (General: NumInt, NeglectFunctionTails, ...) ***
=================
Integration precision - defaults used.
NumInt: Target precision: 4.0000000000
------- Initial precision: 4.0000000000
Min. precision (optimization): 3.0000000000
Neglect Functions: Basis functions: 0.1000000000E-05
------------------ Fit functions: 0.1000000000E-05
===========================
L I N E A R S C A L I N G
===========================
Cut-off radii density fit: 0.1000000000E-07
Overlap cut-off criterion AO matrix elements: 0.1000000000E-05
Cut-offs for Coulomb potential and fitted density:0.1000000000E-07
Cut-off criterion for Coulomb multipole terms: 0.1000000000E-07
1
***************************************************************************************************
***************************
* C O M P U T A T I O N *
***************************
Number of elements of the density matrix on this node (used, total): 235 325
===================================================
Numerical Integration : Atomic Polyhedra (Te Velde) *** (parameters, tests) ***
===================================================
General Accuracy Parameter : 4.00
Symmetry used in the points section: C(2V)
Summary of the Symmetry Unique Points:
--------------------------------------
Nr. of used Symmetry Operators 4
Points in the Atomic Spheres 270
Points in the Atomic Polyhedra 2084
Points in the Outer Region 1151
----------------------------------------------------
Total 3505
Sum of Weights 46644.010437
Total nr. of points: 3505
Nr. of blocks: 28
Block length: 126
Nr. of dummy points: 23
Test of Precision of the Numerical Integration Grid
===================================================
Integral of the Total Core Density: 2.00000312861985
Relative Error: 1.564E-06
=====
S C F
=====
1st optimisation cycle.
CYCLE 1
orbitals (Q,E):
---------------
A1 :1...10 ( 2.00 -1.1632) ( 2.00 -0.5643) ( 0.00 -0.0596) ( 0.00 0.3145)
( 0.00 0.3370) ( 0.00 0.7435) ( 0.00 1.0603) ( 0.00 1.3808)
( 0.00 1.7659) ( 0.00 2.8399)
A2 :1...2 ( 0.00 0.4875) ( 0.00 1.5076)
B1 :1...4 ( 2.00 -0.4862) ( 0.00 0.4038) ( 0.00 0.8366) ( 0.00 1.6503)
B2 :1...7 ( 2.00 -0.6933) ( 0.00 0.0260) ( 0.00 0.3007) ( 0.00 0.7964)
( 0.00 1.1734) ( 0.00 1.4321) ( 0.00 3.1951)
CYCLE 2
d-Pmat mean: 0.22E-01
imax= 7: -0.96E-01
orbitals (Q,E):
---------------
A1 :1...3 ( 2.00 -1.0805) ( 2.00 -0.4778) ( 0.00 -0.0383)
A2 :1...1 ( 0.00 0.5120)
B1 :1...2 ( 2.00 -0.3985) ( 0.00 0.4416)
B2 :1...2 ( 2.00 -0.6175) ( 0.00 0.0532)
CYCLE 3
d-Pmat mean: 0.17E-01
imax= 7: -0.84E-01
orbitals (Q,E):
---------------
A1 :1...3 ( 2.00 -0.9510) ( 2.00 -0.3548) ( 0.00 0.0065)
A2 :1...1 ( 0.00 0.5701)
B1 :1...2 ( 2.00 -0.2730) ( 0.00 0.5096)
B2 :1...2 ( 2.00 -0.5006) ( 0.00 0.1068)
CYCLE 4
d-Pmat mean: 0.14E-02
imax= 7: 0.71E-02
orbitals (Q,E):
---------------
A1 :1...3 ( 2.00 -0.9627) ( 2.00 -0.3639) ( 0.00 0.0023)
A2 :1...1 ( 0.00 0.5654)
B1 :1...2 ( 2.00 -0.2833) ( 0.00 0.5041)
B2 :1...2 ( 2.00 -0.5105) ( 0.00 0.1018)
CYCLE 5
d-Pmat mean: 0.54E-04
imax= 2: 0.30E-03
orbitals (Q,E):
---------------
A1 :1...3 ( 2.00 -0.9626) ( 2.00 -0.3643) ( 0.00 0.0023)
A2 :1...1 ( 0.00 0.5654)
B1 :1...2 ( 2.00 -0.2834) ( 0.00 0.5041)
B2 :1...2 ( 2.00 -0.5105) ( 0.00 0.1017)
CYCLE 6
d-Pmat mean: 0.14E-04
imax= 22: 0.52E-04
orbitals (Q,E):
---------------
A1 :1...3 ( 2.00 -0.9626) ( 2.00 -0.3643) ( 0.00 0.0022)
A2 :1...1 ( 0.00 0.5653)
B1 :1...2 ( 2.00 -0.2834) ( 0.00 0.5041)
B2 :1...2 ( 2.00 -0.5105) ( 0.00 0.1016)
SCF CONVERGED
CYCLE 7
orbitals (Q,E):
---------------
A1 :1...10 ( 2.00 -0.9626) ( 2.00 -0.3643) ( 0.00 0.0022) ( 0.00 0.4072)
( 0.00 0.4118) ( 0.00 0.8746) ( 0.00 1.2130) ( 0.00 1.5213)
( 0.00 1.9242) ( 0.00 2.9935)
A2 :1...2 ( 0.00 0.5653) ( 0.00 1.6492)
B1 :1...4 ( 2.00 -0.2834) ( 0.00 0.5040) ( 0.00 0.9869) ( 0.00 1.7994)
B2 :1...7 ( 2.00 -0.5105) ( 0.00 0.1016) ( 0.00 0.3821) ( 0.00 0.9068)
( 0.00 1.2814) ( 0.00 1.5576) ( 0.00 3.3448)
Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000204196511
Orthogonalized Fragments: 0.00001695306697
SCF: 0.00001637253481
Gross Charges per Atom (Z minus electrons)
==========================================
-0.4820 0.2410 0.2410
Net Total: 0.00000000
=================================================================
M U L T I P O L E D E R I V E D C H A R G E A N A L Y S I S
=================================================================
See: M. Swart, P.Th. van Duijnen, J.G. Snijders, J.Comput.Chem., (2001), p. 79-88.
---------------------------------------
Multipole derived atomic charges (a.u.)
---------------------------------------
Atom Level: MDC-m MDC-d MDC-q
---------------------------------------------------------
1 O 0.602598 -0.699117 -0.177292
2 H -0.301299 0.349559 0.088646
3 H -0.301299 0.349559 0.088646
=============================
G E O M E T R Y U P D A T E *** 1 ***
=============================
Energy gradients wrt nuclear displacements
==========================================
Atom Cartesian (a.u./angstrom) Connection Numbers Internal
X Y Z R Alpha Beta (au/angstr) (a.u./radian)
----------------------------------------------------------------------------------------------
1 O 0.000000 0.000000 -0.205368 0 0 0
2 H 0.000000 0.163635 0.102675 1 0 0 -0.191354
3 H 0.000000 -0.163635 0.102675 1 2 0 -0.191354 -0.023872
----------------------------------------------------------------------------------------------
==========================
Geometry Convergence Tests
==========================
Energy old : 0.00000000
new : -0.52494995
Convergence tests:
(Energies in hartree, Gradients in hartree/angstr or radian, Lengths in angstrom, Angles in degrees)
Convergence criteria - not satisfied. Another optimisation cycle is needed.
Item Value Criterion Conv. Ratio
-------------------------------------------------------------------------
change in energy -0.52494995 0.00100000 YES 1.00000000
gradient max 0.19135352 0.01000000 NO 1.00000000
gradient rms 0.13635621 0.00666667 NO 1.00000000
bond step max 0.07497271 0.01000000 NO 1.00000000
bond step rms 0.00000000 0.00666667 YES 0.00000000
angular step max 5.24257421 0.50000000 NO 1.00000000
angular step rms 0.00000000 0.33333333 YES 0.00000000
prediction dE : -0.01606711
Coordinates (Internal)
=======================
Atom Connection Numbers Coordinates Pointers to Geometry Variables
R Alpha Beta Angstr degree degree (0:frozen, *:LT parameter)
-------------------------------------------------------------------------------------------------------
1 O 0 0 0 0.000000 0.000000 0.000000 0 0 0
2 H 1 0 0 0.974973 0.000000 0.000000 1 0 0
3 H 1 2 0 0.974973 105.242574 0.000000 1 2 0
-------------------------------------------------------------------------------------------------------
Coordinates (Cartesian)
=======================
Atom bohr angstrom
X Y Z X Y Z
-------------------------------------------------------------------------------------
1 O 0.000000 0.000000 0.002829 0.000000 0.000000 0.001497
2 H 0.000000 -1.464071 -1.115675 0.000000 -0.774753 -0.590390
3 H 0.000000 1.464071 -1.115675 0.000000 0.774753 -0.590390
-------------------------------------------------------------------------------------
Number of elements of the density matrix on this node (used, total): 235 325
===================================================
Numerical Integration : Atomic Polyhedra (Te Velde) *** (parameters, tests) ***
===================================================
General Accuracy Parameter : 3.00
Symmetry used in the points section: C(2V)
Summary of the Symmetry Unique Points:
--------------------------------------
Nr. of used Symmetry Operators 4
Points in the Atomic Spheres 192
Points in the Atomic Polyhedra 1169
Points in the Outer Region 559
----------------------------------------------------
Total 1920
Sum of Weights 36908.342455
Total nr. of points: 1920
Nr. of blocks: 15
Block length: 128
Nr. of dummy points: 0
Test of Precision of the Numerical Integration Grid
===================================================
Integral of the Total Core Density: 1.99996855248051
Relative Error: -1.572E-05
=====
S C F
=====
2nd optimisation cycle.
CYCLE 1
orbitals (Q,E):
---------------
A1 :1...10 ( 2.00 -0.9149) ( 2.00 -0.3464) ( 0.00 -0.0054) ( 0.00 0.3726)
( 0.00 0.4230) ( 0.00 0.8629) ( 0.00 1.1344) ( 0.00 1.4786)
( 0.00 1.8654) ( 0.00 2.9606)
A2 :1...2 ( 0.00 0.5389) ( 0.00 1.6159)
B1 :1...4 ( 2.00 -0.2727) ( 0.00 0.4960) ( 0.00 1.0012) ( 0.00 1.7176)
B2 :1...7 ( 2.00 -0.4792) ( 0.00 0.0887) ( 0.00 0.3870) ( 0.00 0.8459)
( 0.00 1.2974) ( 0.00 1.4417) ( 0.00 3.2480)
CYCLE 2
d-Pmat mean: 0.75E-03
imax= 22: 0.46E-02
orbitals (Q,E):
---------------
A1 :1...3 ( 2.00 -0.9160) ( 2.00 -0.3455) ( 0.00 -0.0066)
A2 :1...1 ( 0.00 0.5372)
B1 :1...2 ( 2.00 -0.2719) ( 0.00 0.4951)
B2 :1...2 ( 2.00 -0.4813) ( 0.00 0.0873)
CYCLE 3
d-Pmat mean: 0.24E-02
imax= 22: 0.14E-01
orbitals (Q,E):
---------------
A1 :1...3 ( 2.00 -0.9251) ( 2.00 -0.3487) ( 0.00 -0.0118)
A2 :1...1 ( 0.00 0.5307)
B1 :1...2 ( 2.00 -0.2750) ( 0.00 0.4902)
B2 :1...2 ( 2.00 -0.4934) ( 0.00 0.0805)
CYCLE 4
d-Pmat mean: 0.65E-03
imax= 7: -0.27E-02
orbitals (Q,E):
---------------
A1 :1...3 ( 2.00 -0.9224) ( 2.00 -0.3471) ( 0.00 -0.0107)
A2 :1...1 ( 0.00 0.5318)
B1 :1...2 ( 2.00 -0.2729) ( 0.00 0.4916)
B2 :1...2 ( 2.00 -0.4910) ( 0.00 0.0817)
CYCLE 5
d-Pmat mean: 0.23E-04
imax= 3: 0.94E-04
orbitals (Q,E):
---------------
A1 :1...3 ( 2.00 -0.9226) ( 2.00 -0.3471) ( 0.00 -0.0108)
A2 :1...1 ( 0.00 0.5318)
B1 :1...2 ( 2.00 -0.2730) ( 0.00 0.4915)
B2 :1...2 ( 2.00 -0.4910) ( 0.00 0.0817)
SCF CONVERGED
CYCLE 6
orbitals (Q,E):
---------------
A1 :1...10 ( 2.00 -0.9226) ( 2.00 -0.3471) ( 0.00 -0.0108) ( 0.00 0.3641)
( 0.00 0.4189) ( 0.00 0.8584) ( 0.00 1.1292) ( 0.00 1.4749)
( 0.00 1.8613) ( 0.00 2.9539)
A2 :1...2 ( 0.00 0.5318) ( 0.00 1.6124)
B1 :1...4 ( 2.00 -0.2730) ( 0.00 0.4915) ( 0.00 1.0019) ( 0.00 1.7161)
B2 :1...7 ( 2.00 -0.4910) ( 0.00 0.0817) ( 0.00 0.3801) ( 0.00 0.8367)
( 0.00 1.2914) ( 0.00 1.4332) ( 0.00 3.2377)
Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000202260180
Orthogonalized Fragments: 0.00001576090868
SCF: 0.00001142732393
Gross Charges per Atom (Z minus electrons)
==========================================
-0.5891 0.2945 0.2945
Net Total: 0.00000000
=================================================================
M U L T I P O L E D E R I V E D C H A R G E A N A L Y S I S
=================================================================
See: M. Swart, P.Th. van Duijnen, J.G. Snijders, J.Comput.Chem., (2001), p. 79-88.
---------------------------------------
Multipole derived atomic charges (a.u.)
---------------------------------------
Atom Level: MDC-m MDC-d MDC-q
---------------------------------------------------------
1 O 0.259728 -0.665775 -0.290607
2 H -0.129864 0.332888 0.145304
3 H -0.129864 0.332888 0.145304
=============================
G E O M E T R Y U P D A T E *** 2 ***
=============================
Energy gradients wrt nuclear displacements
==========================================
Atom Cartesian (a.u./angstrom) Connection Numbers Internal
X Y Z R Alpha Beta (au/angstr) (a.u./radian)
----------------------------------------------------------------------------------------------
1 O 0.000000 0.000000 -0.011799 0 0 0
2 H 0.000000 0.005994 0.005803 1 0 0 -0.008325
3 H 0.000000 -0.005994 0.005803 1 2 0 -0.008325 0.000998
----------------------------------------------------------------------------------------------
==========================
Geometry Convergence Tests
==========================
Energy old : -0.52494995
new : -0.53996178
Convergence tests:
(Energies in hartree, Gradients in hartree/angstr or radian, Lengths in angstrom, Angles in degrees)
Convergence criterion not satisified - another cycle of optimisation is needed.
Item Value Criterion Conv. Ratio
-------------------------------------------------------------------------
change in energy -0.01501183 0.00100000 NO 0.02859668
gradient max 0.00832493 0.01000000 YES 0.04350549
gradient rms 0.00592880 0.00666667 YES 0.04348022
bond step max 0.00361552 0.01000000 YES 0.04822449
bond step rms 0.00000000 0.00666667 YES 0.00000000
angular step max 0.38445677 0.50000000 YES 0.07333359
angular step rms 0.00000000 0.33333333 YES 0.00000000
prediction dE : -0.00003345
Coordinates (Internal)
=======================
Atom Connection Numbers Coordinates Pointers to Geometry Variables
R Alpha Beta Angstr degree degree (0:frozen, *:LT parameter)
-------------------------------------------------------------------------------------------------------
1 O 0 0 0 0.000000 0.000000 0.000000 0 0 0
2 H 1 0 0 0.978588 0.000000 0.000000 1 0 0
3 H 1 2 0 0.978588 104.858117 0.000000 1 2 0
-------------------------------------------------------------------------------------------------------
Coordinates (Cartesian)
=======================
Atom bohr angstrom
X Y Z X Y Z
-------------------------------------------------------------------------------------
1 O 0.000000 0.000000 0.003845 0.000000 0.000000 0.002034
2 H 0.000000 -1.465725 -1.123732 0.000000 -0.775628 -0.594653
3 H 0.000000 1.465725 -1.123732 0.000000 0.775628 -0.594653
-------------------------------------------------------------------------------------
Number of elements of the density matrix on this node (used, total): 235 325
===================================================
Numerical Integration : Atomic Polyhedra (Te Velde) *** (parameters, tests) ***
===================================================
General Accuracy Parameter : 4.00
Symmetry used in the points section: C(2V)
Summary of the Symmetry Unique Points:
--------------------------------------
Nr. of used Symmetry Operators 4
Points in the Atomic Spheres 302
Points in the Atomic Polyhedra 2004
Points in the Outer Region 1136
----------------------------------------------------
Total 3442
Sum of Weights 46239.336309
Total nr. of points: 3442
Nr. of blocks: 27
Block length: 128
Nr. of dummy points: 14
Test of Precision of the Numerical Integration Grid
===================================================
Integral of the Total Core Density: 1.99999717874162
Relative Error: -1.411E-06
=====
S C F
=====
3rd optimisation cycle.
CYCLE 1
orbitals (Q,E):
---------------
A1 :1...10 ( 2.00 -0.9205) ( 2.00 -0.3472) ( 0.00 -0.0109) ( 0.00 0.3652)
( 0.00 0.4178) ( 0.00 0.8555) ( 0.00 1.1279) ( 0.00 1.4736)
( 0.00 1.8597) ( 0.00 2.9551)
A2 :1...2 ( 0.00 0.5321) ( 0.00 1.6096)
B1 :1...4 ( 2.00 -0.2723) ( 0.00 0.4901) ( 0.00 1.0015) ( 0.00 1.7134)
B2 :1...7 ( 2.00 -0.4883) ( 0.00 0.0814) ( 0.00 0.3803) ( 0.00 0.8374)
( 0.00 1.2886) ( 0.00 1.4288) ( 0.00 3.2301)
CYCLE 2
d-Pmat mean: 0.40E-04
imax= 22: 0.18E-03
orbitals (Q,E):
---------------
A1 :1...3 ( 2.00 -0.9207) ( 2.00 -0.3472) ( 0.00 -0.0110)
A2 :1...1 ( 0.00 0.5320)
B1 :1...2 ( 2.00 -0.2724) ( 0.00 0.4900)
B2 :1...2 ( 2.00 -0.4885) ( 0.00 0.0813)
CYCLE 3
d-Pmat mean: 0.13E-03
imax= 22: 0.44E-03
orbitals (Q,E):
---------------
A1 :1...3 ( 2.00 -0.9213) ( 2.00 -0.3475) ( 0.00 -0.0114)
A2 :1...1 ( 0.00 0.5317)
B1 :1...2 ( 2.00 -0.2726) ( 0.00 0.4896)
B2 :1...2 ( 2.00 -0.4890) ( 0.00 0.0809)
CYCLE 4
d-Pmat mean: 0.28E-04
imax= 7: -0.13E-03
orbitals (Q,E):
---------------
A1 :1...3 ( 2.00 -0.9212) ( 2.00 -0.3474) ( 0.00 -0.0113)
A2 :1...1 ( 0.00 0.5317)
B1 :1...2 ( 2.00 -0.2725) ( 0.00 0.4897)
B2 :1...2 ( 2.00 -0.4889) ( 0.00 0.0810)
CYCLE 5
d-Pmat mean: 0.17E-05
imax= 22: -0.77E-05
orbitals (Q,E):
---------------
A1 :1...3 ( 2.00 -0.9212) ( 2.00 -0.3474) ( 0.00 -0.0113)
A2 :1...1 ( 0.00 0.5317)
B1 :1...2 ( 2.00 -0.2725) ( 0.00 0.4897)
B2 :1...2 ( 2.00 -0.4889) ( 0.00 0.0810)
SCF CONVERGED
CYCLE 6
orbitals (Q,E):
---------------
A1 :1...10 ( 2.00 -0.9212) ( 2.00 -0.3474) ( 0.00 -0.0113) ( 0.00 0.3647)
( 0.00 0.4175) ( 0.00 0.8552) ( 0.00 1.1273) ( 0.00 1.4735)
( 0.00 1.8592) ( 0.00 2.9546)
A2 :1...2 ( 0.00 0.5317) ( 0.00 1.6095)
B1 :1...4 ( 2.00 -0.2725) ( 0.00 0.4897) ( 0.00 1.0014) ( 0.00 1.7131)
B2 :1...7 ( 2.00 -0.4889) ( 0.00 0.0810) ( 0.00 0.3799) ( 0.00 0.8370)
( 0.00 1.2883) ( 0.00 1.4282) ( 0.00 3.2295)
Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000201192934
Orthogonalized Fragments: 0.00001580323152
SCF: 0.00001119946023
Gross Charges per Atom (Z minus electrons)
==========================================
-0.5938 0.2969 0.2969
Net Total: 0.00000000
=================================================================
M U L T I P O L E D E R I V E D C H A R G E A N A L Y S I S
=================================================================
See: M. Swart, P.Th. van Duijnen, J.G. Snijders, J.Comput.Chem., (2001), p. 79-88.
---------------------------------------
Multipole derived atomic charges (a.u.)
---------------------------------------
Atom Level: MDC-m MDC-d MDC-q
---------------------------------------------------------
1 O 0.248687 -0.663592 -0.295046
2 H -0.124344 0.331796 0.147523
3 H -0.124344 0.331796 0.147523
=============================
G E O M E T R Y U P D A T E *** 3 ***
=============================
Energy gradients wrt nuclear displacements
==========================================
Atom Cartesian (a.u./angstrom) Connection Numbers Internal
X Y Z R Alpha Beta (au/angstr) (a.u./radian)
----------------------------------------------------------------------------------------------
1 O 0.000000 0.000000 -0.004438 0 0 0
2 H 0.000000 0.001528 0.002207 1 0 0 -0.002562
3 H 0.000000 -0.001528 0.002207 1 2 0 -0.002562 0.000806
----------------------------------------------------------------------------------------------
==========================
Geometry Convergence Tests
==========================
Energy old : -0.53996178
new : -0.53991156
Convergence tests:
(Energies in hartree, Gradients in hartree/angstr or radian, Lengths in angstrom, Angles in degrees)
Convergence criteria satisfied.
Item Value Criterion Conv. Ratio
-------------------------------------------------------------------------
change in energy 0.00005022 0.00100000 YES 0.00334553
gradient max 0.00256209 0.01000000 YES 0.30776083
gradient rms 0.00189921 0.00666667 YES 0.32033658
bond step max 0.00188360 0.01000000 YES 0.52097668
bond step rms 0.00000000 0.00666667 YES 0.00000000
angular step max 0.41279609 0.50000000 YES 1.07371262
angular step rms 0.00000000 0.33333333 YES 0.00000000
prediction dE : -0.00000773
***************************************************************************************************
Geometry CONVERGED
***************************************************************************************************
********************
* Final Geometry *
********************
Optimised geometry
Coordinates (Internal)
=======================
Atom Connection Numbers Coordinates Pointers to Geometry Variables
R Alpha Beta Angstr degree degree (0:frozen, *:LT parameter)
-------------------------------------------------------------------------------------------------------
1 O 0 0 0 0.000000 0.000000 0.000000 0 0 0
2 H 1 0 0 0.980472 0.000000 0.000000 1 0 0
3 H 1 2 0 0.980472 104.445321 0.000000 1 2 0
-------------------------------------------------------------------------------------------------------
Coordinates (Cartesian)
=======================
Atom bohr angstrom
X Y Z X Y Z
-------------------------------------------------------------------------------------
1 O 0.000000 0.000000 0.004679 0.000000 0.000000 0.002476
2 H 0.000000 -1.464467 -1.130351 0.000000 -0.774962 -0.598156
3 H 0.000000 1.464467 -1.130351 0.000000 0.774962 -0.598156
-------------------------------------------------------------------------------------
Number of elements of the density matrix on this node (used, total): 235 325
===================================================
Numerical Integration : Atomic Polyhedra (Te Velde) *** (parameters, tests) ***
===================================================
General Accuracy Parameter : 4.00
Symmetry used in the points section: C(2V)
Summary of the Symmetry Unique Points:
--------------------------------------
Nr. of used Symmetry Operators 4
Points in the Atomic Spheres 302
Points in the Atomic Polyhedra 1998
Points in the Outer Region 1136
----------------------------------------------------
Total 3436
Sum of Weights 46229.880748
Total nr. of points: 3436
Nr. of blocks: 27
Block length: 128
Nr. of dummy points: 20
Test of Precision of the Numerical Integration Grid
===================================================
Integral of the Total Core Density: 1.99999710185991
Relative Error: -1.449E-06
=====
S C F
=====
CYCLE 1
orbitals (Q,E):
---------------
A1 :1...10 ( 2.00 -0.9202) ( 2.00 -0.3478) ( 0.00 -0.0115) ( 0.00 0.3660)
( 0.00 0.4163) ( 0.00 0.8532) ( 0.00 1.1267) ( 0.00 1.4720)
( 0.00 1.8569) ( 0.00 2.9556)
A2 :1...2 ( 0.00 0.5324) ( 0.00 1.6069)
B1 :1...4 ( 2.00 -0.2722) ( 0.00 0.4886) ( 0.00 1.0011) ( 0.00 1.7132)
B2 :1...7 ( 2.00 -0.4871) ( 0.00 0.0806) ( 0.00 0.3800) ( 0.00 0.8383)
( 0.00 1.2867) ( 0.00 1.4266) ( 0.00 3.2261)
CYCLE 2
d-Pmat mean: 0.26E-04
imax= 22: 0.95E-04
orbitals (Q,E):
---------------
A1 :1...3 ( 2.00 -0.9204) ( 2.00 -0.3478) ( 0.00 -0.0116)
A2 :1...1 ( 0.00 0.5323)
B1 :1...2 ( 2.00 -0.2723) ( 0.00 0.4885)
B2 :1...2 ( 2.00 -0.4872) ( 0.00 0.0806)
CYCLE 3
d-Pmat mean: 0.74E-04
imax= 4: -0.25E-03
orbitals (Q,E):
---------------
A1 :1...3 ( 2.00 -0.9208) ( 2.00 -0.3480) ( 0.00 -0.0118)
A2 :1...1 ( 0.00 0.5321)
B1 :1...2 ( 2.00 -0.2724) ( 0.00 0.4883)
B2 :1...2 ( 2.00 -0.4875) ( 0.00 0.0804)
CYCLE 4
d-Pmat mean: 0.15E-04
imax= 9: -0.66E-04
orbitals (Q,E):
---------------
A1 :1...3 ( 2.00 -0.9207) ( 2.00 -0.3479) ( 0.00 -0.0118)
A2 :1...1 ( 0.00 0.5321)
B1 :1...2 ( 2.00 -0.2724) ( 0.00 0.4883)
B2 :1...2 ( 2.00 -0.4875) ( 0.00 0.0804)
CYCLE 5
d-Pmat mean: 0.15E-05
imax= 7: 0.70E-05
orbitals (Q,E):
---------------
A1 :1...3 ( 2.00 -0.9207) ( 2.00 -0.3479) ( 0.00 -0.0118)
A2 :1...1 ( 0.00 0.5321)
B1 :1...2 ( 2.00 -0.2724) ( 0.00 0.4883)
B2 :1...2 ( 2.00 -0.4875) ( 0.00 0.0804)
CYCLE 6
d-Pmat mean: 0.57E-07
imax= 22: 0.24E-06
orbitals (Q,E):
---------------
A1 :1...3 ( 2.00 -0.9207) ( 2.00 -0.3479) ( 0.00 -0.0118)
A2 :1...1 ( 0.00 0.5321)
B1 :1...2 ( 2.00 -0.2724) ( 0.00 0.4883)
B2 :1...2 ( 2.00 -0.4875) ( 0.00 0.0804)
SCF CONVERGED
CYCLE 7
1
***************************************************************************************************
*******************
* R E S U L T S *
*******************
Results of geometry optimisation and population analysis.
Coordinates (Internal)
=======================
Atom Connection Numbers Coordinates Pointers to Geometry Variables
R Alpha Beta Angstr degree degree (0:frozen, *:LT parameter)
-------------------------------------------------------------------------------------------------------
1 O 0 0 0 0.000000 0.000000 0.000000 0 0 0
2 H 1 0 0 0.980472 0.000000 0.000000 1 0 0
3 H 1 2 0 0.980472 104.445321 0.000000 1 2 0
-------------------------------------------------------------------------------------------------------
Coordinates (Cartesian)
=======================
Atom bohr angstrom
X Y Z X Y Z
-------------------------------------------------------------------------------------
1 O 0.000000 0.000000 0.004679 0.000000 0.000000 0.002476
2 H 0.000000 -1.464467 -1.130351 0.000000 -0.774962 -0.598156
3 H 0.000000 1.464467 -1.130351 0.000000 0.774962 -0.598156
-------------------------------------------------------------------------------------
Orbital Energies, per Irrep and Spin:
======================================
Occup E (au) E (eV) Diff (eV) with prev. cycle
----- -------------------- ------ --------------------------
A1
1 2.000 -0.92073439973005E+00 -25.054 7.31E-09
2 2.000 -0.34794981582842E+00 -9.468 -2.37E-08
3 0.000 -0.11796866872084E-01 -0.321
4 0.000 0.36566960706239E+00 9.950
5 0.000 0.41608761032294E+00 11.322
6 0.000 0.85303729612438E+00 23.212
7 0.000 0.11262981622396E+01 30.648
8 0.000 0.14719343026006E+01 40.053
9 0.000 0.18565421456722E+01 50.519
10 0.000 0.29553335040022E+01 80.419
A2
1 0.000 0.53208147943334E+00 14.479
2 0.000 0.16068386821600E+01 43.724
B1
1 2.000 -0.27237707056190E+00 -7.412 -6.68E-08
2 0.000 0.48829272633615E+00 13.287
3 0.000 0.10010044168533E+01 27.239
4 0.000 0.17129459321192E+01 46.612
B2
1 2.000 -0.48747555733984E+00 -13.265 1.43E-07
2 0.000 0.80413033257867E-01 2.188
3 0.000 0.37970563635279E+00 10.332
4 0.000 0.83807302164213E+00 22.805
5 0.000 0.12865923502350E+01 35.010
6 0.000 0.14262747069925E+01 38.811
7 0.000 0.32256763069323E+01 87.775
HOMO : 1 B1 -0.27237707056190E+00
LUMO : 3 A1 -0.11796866872084E-01
Orbital Energies, all Irreps
========================================
Irrep no. (spin) Occup E (au) E (eV)
---------------------------------------------------------------------------
A1 1 2.00 -0.92073439973005E+00 -25.0545
B2 1 2.00 -0.48747555733984E+00 -13.2649
A1 2 2.00 -0.34794981582842E+00 -9.4682
B1 1 2.00 -0.27237707056190E+00 -7.4118
A1 3 0.00 -0.11796866872084E-01 -0.3210
B2 2 0.00 0.80413033257867E-01 2.1882
A1 4 0.00 0.36566960706239E+00 9.9504
B2 3 0.00 0.37970563635279E+00 10.3323
A1 5 0.00 0.41608761032294E+00 11.3223
B1 2 0.00 0.48829272633615E+00 13.2871
A2 1 0.00 0.53208147943334E+00 14.4787
B2 4 0.00 0.83807302164213E+00 22.8051
A1 6 0.00 0.85303729612438E+00 23.2123
B1 3 0.00 0.10010044168533E+01 27.2387
A1 7 0.00 0.11262981622396E+01 30.6481
B2 5 0.00 0.12865923502350E+01 35.0100
B2 6 0.00 0.14262747069925E+01 38.8109
A1 8 0.00 0.14719343026006E+01 40.0534
A2 2 0.00 0.16068386821600E+01 43.7243
B1 4 0.00 0.17129459321192E+01 46.6116
A1 9 0.00 0.18565421456722E+01 50.5191
A1 10 0.00 0.29553335040022E+01 80.4187
B2 7 0.00 0.32256763069323E+01 87.7752
Orbital Energies of the Core Orbitals:
======================================
(Note that the atoms are grouped by atomtype, see the labels, and may hence NOT be in input order)
AtomType Orbital Atom E (au) E (eV)
-------- ------- ---- -------------------- ----------------
O 1S 1 -0.18636526772939E+02 -507.126
Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000201098399
Orthogonalized Fragments: 0.00001573457900
SCF: 0.00001108519561
=======================================
M U L L I K E N P O P U L A T I O N S
=======================================
The survey below gives for each atom:
a) the total charge (Z minus electrons)
b) the net spin polarization (nr of electrons spin-A minus spin-B)
c) for each spin the atomic electron valence density (integrated) per L-value.
Atom Charge Spin density S P D F
---- ------ ------------ ------ ------ ------ ------
1 O -0.5963 1.8373 4.7276 0.0313 0.0000
2 H 0.2981 0.5974 0.1045 0.0000 0.0000
3 H 0.2981 0.5974 0.1045 0.0000 0.0000
Populations of individual BAS functions
----------------------------------------
1 O 0.0004 0.9525 0.8845 0.9872 0.5725 0.8007 0.8884 0.7061 0.7728 -0.0210
0.0000 0.0037 0.0230 0.0189 0.0066
2 H -0.1213 0.7187 0.0603 0.0089 0.0353
3 H -0.1213 0.7187 0.0603 0.0089 0.0353
Gross Charges per Atom (Z minus electrons)
==========================================
-0.5963 0.2981 0.2981
Net Total: 0.00000000
Atom-Atom Population Matrix (off-diagonal elements not doubled)
===============================================================
1 : 5.9006
2 : 0.3478 0.3851
3 : 0.3478 -0.0311 0.3851
=================================================
H I R S H F E L D C H A R G E A N A L Y S I S
=================================================
For each fragment: the (numerical) integral of rho(scf) * rho(fragment)/rho(sum-of-fragments)
(nuclear charges are included, electrons are counted negative)
The fragments and their ordering are defined in the early G E O M E T R Y output section.
If you use single-atom fragments, this usually implies that all atoms of the same
chemical type are grouped together. This may not be the order in which you listed them
in the input file!
-0.3063 0.1531 0.1531
Sum of these charges (accuracy NumInt/Tails) = 0.00000569
=============================
V O R O N O I C H A R G E S
=============================
For each atom: the (numerical) integral of the total electronic charge density in its Voronoi cell,
i.e. the region of space that is closer to that atom than to any other atom.
(cf. Wigner-Seitz cells in crystals)
Within the Voronoi cell the subintegrals over the atomic sphere and the remaining part are evaluated
separately to give the numbers of electrons (negative charge) in these regions.
The net total charge in the cell (including the nuclear charge) is also given.
Values are provided for
a) the Initial (sum-of-fragments) density
b) the Orthogonalized-Fragments density
c) the SCF density
d) the Voronoi Deformation Density (VDD): the difference SCF-Initial for the complete atomic cell
Atom Initial OrthFrag SCF
Sphere RestCell NetTotal Sphere RestCell NetTotal Sphere RestCell NetTotal VDD
----- ------------------------ ------------------------ ------------------------ -----
1 O -2.701 -4.333 0.966 -2.830 -4.422 0.748 -2.719 -4.595 0.686 -0.280
2 H -0.079 -1.404 -0.483 -0.083 -1.291 -0.374 -0.101 -1.242 -0.343 0.140
3 H -0.079 -1.404 -0.483 -0.083 -1.291 -0.374 -0.101 -1.242 -0.343 0.140
---------------------------------------------------------------------------------------------------
Total NetCharge: 0.000 0.000 0.000 0.000
(accuracy NumInt/Tails)
Remark: the 'NetTotal' Voronoi charges often do not match the Mulliken and/or Hirshfeld charges very
well. This is caused by the fact that chemically different atoms are not treated in accordance with
their relative sizes. (Voronoi cells are defined by boundary planes halfway between the atoms.)
However, the CHANGES in charge, comparing 'Initial' to 'SCF' for instance, do give a fair indication
of the flow of charge caused by the relaxation from sum-of-fragments to self-consistency.
=================================================================
M U L T I P O L E D E R I V E D C H A R G E A N A L Y S I S
=================================================================
This charge analysis uses the atomic multipoles (obtained from the fitted density) up to some level X,
and reconstructs these multipoles exactly (up to level X) by distributing charges over all atoms.
This is achieved by using Lagrange multipliers and a weight function to keep the multipoles local.
Dummy atoms can be included (by setting INCDUM in MDC-block to 1) to obtain a fractional charge.
This is generally useful and necessary only for small symmetrical molecules, when there are not
enough degrees of freedom to reconstruct the multipoles.
Since the atomic multipoles are reconstructed up to level X,
the molecular multipoles are represented also up to level X.
The recommended level is to reconstruct up to quadrupole : -> MDC-q charges.
See: M. Swart, P.Th. van Duijnen, J.G. Snijders, J.Comput.Chem., (2001), p. 79-88.
-------------------------------------------------------------
Atomic electronic multipole moments from SCF equations (a.u.)
-------------------------------------------------------------
atom charge dip-x dip-y dip-z quad-xx quad-xy quad-xz quad-yy quad-yz quad-zz
--------------------------------------------------------------------------------------------------------------------
1 O 0.243886 0.000000 0.000000 -0.196913 -0.356428 0.000000 0.000000 0.298433 0.000000 0.057995
2 H -0.121943 0.000000 -0.598496 -0.415759 0.208238 0.000000 0.000000 -0.214695 -0.764632 0.006456
3 H -0.121943 0.000000 0.598496 -0.415759 0.208238 0.000000 0.000000 -0.214695 0.764632 0.006456
---------------------------------------
Multipole derived atomic charges (a.u.)
---------------------------------------
The MDC-m charges are just the Monopole terms in the multipole expansion, while for the MDC-d charges
also the Dipoles are reconstructed. The usually preferred charges are the MDC-q charges.
These reconstruct the Monopoles, Dipoles and Quadrupoles (both atomic AND molecular).
Atom Level: MDC-m MDC-d MDC-q
---------------------------------------------------------
1 O 0.243886 -0.662197 -0.297010
2 H -0.121943 0.331099 0.148505
3 H -0.121943 0.331099 0.148505
------------------------------------------------
Average absolute deviations in atomic multipoles
------------------------------------------------
Stated here are the average differences between the atomic multipoles
and the reconstructed atomic multipoles (from the distributed charges).
If these values are not zero, this means there are not enough degrees of freedom,
to be able to reconstruct the atomic multipoles. (This usually happens only
for small and/or highly symmetric molecules). If this is the case, one could add
dummy atoms as extra point charges (and setting INCDUM in MDC-block to 1).
Level: MDC-d MDC-q
---------------------------------------------------------
Charge (a.u.) 0.0000 0.0000
Dipole (Debye) 0.0000 0.3228
Quad. (a.u.) 0.1803 0.0296
---------------------------------------
Represented molecular multipole moments
---------------------------------------
Given here are the Molecular multipole moments from the atomic charges, and from the Fit Density.
Note that the atomic charges represent the latter, NOT the ones from the Exact density.
Q (a.u.) Dipole moment (Debye) Quadrupole moment (a.u.)
x y z xx xy xz yy yz zz
------------------------------------------------------------------------------------------------------------------------
MDC-m 0.0000 0.0000 0.0000 0.7036 0.4173 0.0000 0.0000 -0.3672 0.0000 -0.0501
MDC-d 0.0000 0.0000 0.0000 -1.9104 -1.1331 0.0000 0.0000 0.9972 0.0000 0.1360
MDC-q 0.0000 0.0000 0.0000 -0.8569 -0.5082 0.0000 0.0000 0.4472 0.0000 0.0610
Fit.Dens. 0.0000 0.0000 0.0000 -1.9104 -2.2146 0.0000 0.0000 2.0687 0.0000 0.1458
=============
Dipole Moment *** (Debye) ***
=============
Vector : 0.00000000 0.00000000 -1.85518026
Magnitude: 1.85518026
=========================================
Quadrupole Moment (Buckingham convention) *** (a.u.) ***
=========================================
Vector : -2.02504293 0.00000000 0.00000000 1.90421084 0.00000000 0.12083210
1
*************************
* SFO MO coefficients *
*************************
=== A1 ===
MOs expanded in CFs+SFOs
========================
The SFOs have been characterized in an earlier part of output.
To deduce the bonding / antibonding nature of SFO combinations in an MO, consider the products
of the coefficients AND THE OVERLAP between the SFOs (may be NEGATIVE). The SFO overlap matrix
is printed later, in the SFO Populations section.
(The CF coefficients are not printed)
MOs : 1 2 3 4 5 6 7 8 9 10
2 0.8252 -0.4911 0.8171 -0.6585 -1.0886 -1.4202 -1.0057 -1.1042 0.5154 -3.2710
3 0.0002 0.0531 -0.1521 0.2834 0.3375 0.0834 -0.0629 0.6496 -0.2434 2.3125
4 -0.1700 -0.7952 -0.4362 0.2163 -0.3426 0.7508 0.3326 0.1479 0.5884 1.3372
5 0.0126 0.0060 -0.0628 0.2751 0.2656 0.6744 -0.4444 -0.3170 1.0126 0.8973
6 0.0101 0.0337 0.0131 -0.0043 -0.0200 0.2794 -0.5178 -0.1552 -1.1961 -0.2123
7 -0.0215 -0.0008 0.0020 0.1920 0.1604 -0.1421 0.3760 -0.9124 -0.4532 0.6575
8 0.1653 0.2857 -1.0720 0.1774 0.5632 1.0129 0.4954 0.2953 -0.1385 3.0923
9 -0.1071 -0.0938 -0.3118 0.5050 0.3593 -0.4707 -0.2957 0.4645 -0.1819 -0.4544
10 0.0224 0.0433 0.0541 0.8813 0.1543 0.8293 0.6517 0.8856 0.4023 1.0873
11 0.0189 -0.0225 0.0380 -0.1212 1.0187 0.2571 0.4515 0.4310 -1.2737 0.6139
=== A2 ===
MOs expanded in CFs+SFOs
========================
MOs : 1 2
1 -0.1490 1.2990
2 1.1062 1.1718
=== B1 ===
MOs expanded in CFs+SFOs
========================
MOs : 1 2 3 4
1 -0.9418 -0.7562 -0.1958 0.8519
2 -0.0165 0.0128 -0.8399 1.2227
3 0.0299 -0.0427 -0.6199 -1.0441
4 -0.0813 1.0081 0.2876 -1.3424
=== B2 ===
MOs expanded in CFs+SFOs
========================
MOs : 1 2 3 4 5 6 7
1 -0.6846 0.9318 -0.4642 -0.0138 1.8033 0.6817 -3.1545
2 0.0517 0.2299 -0.4616 -0.6195 1.4385 -0.3980 -2.4985
3 0.0394 -0.0440 0.4108 0.1512 0.3907 -0.3496 1.8331
4 0.4658 2.1597 -1.9166 -1.9818 3.8065 2.4640 -6.7506
5 -0.1548 0.6855 -1.2489 -1.0579 1.0478 0.5569 -0.2029
6 0.0437 0.0407 -0.4788 -1.1918 1.1789 2.0129 -1.5561
7 0.0565 -0.0150 -0.8579 0.6418 1.6916 0.2778 -1.4558
1
=======================================================
S F O P O P U L A T I O N S , M O A N A L Y S I S
=======================================================
This section contains the SFO overlap matrices. This data is relevant to determine the bonding/anti-
bonding nature of the SFO coefficients in the Molecular Orbitals (earlier section).
A Mulliken population analysis is performed on (input-)selected MOs. All populations refer to SFOs.
BAS populations may have been printed directly after the SCF part.
=== A1 ===
====== SFO Overlap Matrix (valence part only)
column 2 3 4 5
row
2 9.99999999999999E-01
3 -1.97683686140432E-16 1.00000000000000E+00
4 0.00000000000000E+00 0.00000000000000E+00 1.00000000000000E+00
5 0.00000000000000E+00 0.00000000000000E+00 5.55111512312578E-17 1.00000000000000E+00
6 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
7 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
8 7.51119016781797E-01 -6.07952183631007E-01 -3.42021733569240E-01 -3.31279209916096E-01
9 1.69162945460248E-01 -2.93427248996145E-01 2.21058839605931E-01 8.55654418146418E-02
10 6.54808953986817E-01 -7.99242057199152E-02 -3.47808495950402E-01 -1.43081310056655E-01
11 5.07507215061944E-01 -6.19449548055025E-02 3.78977962035663E-01 5.31790846802986E-01
column 6 7 8 9
row
6 1.00000000000000E+00
7 0.00000000000000E+00 1.00000000000000E+00
8 2.35599424747868E-02 -2.02623474287070E-01 1.43534194990542E+00
9 -3.48718419643924E-02 2.99909636077282E-01 3.46969148095752E-01 1.26368328624863E+00
10 3.27489192014262E-01 3.01603354009498E-01 4.44598512477516E-01 -3.03050368843162E-03
11 -4.47863976047091E-01 -1.71360464165765E-01 0.00000000000000E+00 1.73472347597681E-18
column 10 11
row
10 1.28733817222676E+00
11 1.73472347597681E-18 1.34170124968744E+00
SFO contributions (%) per orbital
(multiplication by the orbital occupation yields the SFO Gross Populations)
Orb.: 1 2 3 4 5 6
occup: 2.00 2.00 0.00 0.00 0.00 0.00
CF+SFO ---- ---- ---- ---- ---- ----
------
2: 78.85 13.52 1.14 -5.00 -1.45 9.29
3: 0.00 -0.51 -8.89 -1.02 -6.29 -3.98
4: 4.26 74.54 6.24 -1.84 4.23 8.20
5: -0.06 -0.07 -1.75 1.90 16.72 21.35
6: 0.02 0.23 0.00 -0.14 0.85 13.30
7: 0.18 0.01 0.03 11.40 0.42 4.02
8: 14.65 7.55 79.16 -1.09 -2.35 7.85
9: -0.19 2.77 21.28 31.72 12.83 16.22
10: 1.55 0.61 1.73 60.05 -3.01 20.19
11: 0.72 1.35 1.06 4.02 78.06 3.55
Summation over all MOs, multiplied by occupation: Total SFO Gross Populations in this Irrep
===========================================================================================
0.00 1.85 -0.01 1.58 0.00 0.00 0.00 0.44 0.05 0.04 0.04
=== A2 ===
====== SFO Overlap Matrix (valence part only)
column 1 2
row
1 1.00000000000000E+00
2 -5.22700439853655E-01 6.58298750312558E-01
SFO contributions (%) per orbital
(multiplication by the orbital occupation yields the SFO Gross Populations)
Orb.: 1 2
occup: 0.00 0.00
CF+SFO ---- ----
------
1: 10.83 89.17
2: 89.17 10.83
Summation over all MOs, multiplied by occupation: Total SFO Gross Populations in this Irrep
===========================================================================================
0.00 0.00
=== B1 ===
====== SFO Overlap Matrix (valence part only)
column 1 2 3 4
row
1 1.00000000000000E+00
2 4.69173079742263E-17 1.00000000000000E+00
3 2.59368102615586E-17 -2.63677968348475E-16 9.99999999999999E-01
4 6.48545627657758E-01 6.42685477598963E-01 -4.05117008444454E-01 1.34170124968744E+00
SFO contributions (%) per orbital
(multiplication by the orbital occupation yields the SFO Gross Populations)
Orb.: 1 2 3 4
occup: 2.00 0.00 0.00 0.00
CF+SFO ---- ---- ---- ----
------
1: 93.66 7.75 0.18 -1.59
2: 0.11 0.85 55.03 44.01
3: 0.19 1.93 45.65 52.24
4: 6.03 89.48 -0.86 5.35
Summation over all MOs, multiplied by occupation: Total SFO Gross Populations in this Irrep
===========================================================================================
1.87 0.00 0.00 0.12
=== B2 ===
====== SFO Overlap Matrix (valence part only)
column 1 2 3 4
row
1 1.00000000000000E+00
2 7.96428369723611E-17 1.00000000000000E+00
3 1.91404981779248E-16 2.74086309204336E-16 1.00000000000000E+00
4 -4.41292038718891E-01 -4.27431544783577E-01 3.14085122127626E-01 5.64658050094574E-01
5 2.85220196355693E-01 1.10400435282929E-01 -4.64887669141088E-01 -3.46969148095751E-01
6 1.99787244206573E-01 4.58075446070985E-01 -6.23960801129241E-02 -4.44598512477516E-01
7 -3.47808495950402E-01 -1.43081310056656E-01 -2.57075874364771E-01 7.28184260643169E-17
column 5 6 7
row
5 7.36316713751376E-01
6 3.03050368843135E-03 7.12661827773238E-01
7 9.02056207507940E-17 -2.70616862252382E-16 6.58298750312558E-01
SFO contributions (%) per orbital
(multiplication by the orbital occupation yields the SFO Gross Populations)
Orb.: 1 2 3 4 5
occup: 2.00 0.00 0.00 0.00 0.00
CF+SFO ---- ---- ---- ---- ----
------
1: 64.71 17.49 -10.59 -0.13 12.54
2: -0.79 -13.72 -5.68 32.65 32.38
3: 0.95 -1.40 26.28 -1.06 23.08
4: 27.47 95.08 -18.24 -19.09 -9.98
5: 7.48 4.60 78.72 25.13 -5.67
6: -1.28 -2.58 -8.49 31.88 17.19
7: 1.46 0.53 38.00 30.62 30.48
Summation over all MOs, multiplied by occupation: Total SFO Gross Populations in this Irrep
===========================================================================================
1.29 -0.02 0.02 0.55 0.15 -0.03 0.03
List of all MOs, ordered by energy, with the most significant SFO gross populations
===================================================================================
Each percentage contribution in the table below corresponds to the indicated SFO.
In general, a SFO may be a linear combination of several Fragment Orbitals on the same,
or on symmetry-related Fragments. Only the first 'member' of such a combination is
specified here. A full definition of all SFOs is given in an earlier part of the output.
The numbering of the SFOs in this table does NOT include the Core Orbitals, and starts
from one for each symmetry representation, as in the SFO definition list earlier.
E(eV) Occ MO % SFO (first member) E(eV) Occ Fragment
-------------------------------------------------------------------------------------
-13.265 2.00 1 B2 64.71% 1 P:y -9.505 1.33 1 O
27.47% 1 S -6.383 1.00 2 H
7.48% 2 S 10.959 0.00 2 H
1.46% 1 P:z 10.942 0.00 2 H
-1.28% 1 P:y 10.942 0.00 2 H
-9.468 2.00 2 A1 74.54% 1 P:z -9.505 1.33 1 O
13.52% 1 S -23.972 2.00 1 O
7.55% 1 S -6.383 1.00 2 H
2.77% 2 S 10.959 0.00 2 H
1.35% 1 P:z 10.942 0.00 2 H
-7.412 2.00 1 B1 93.66% 1 P:x -9.505 1.33 1 O
6.03% 1 P:x 10.942 0.00 2 H
-0.321 0.00 3 A1 79.16% 1 S -6.383 1.00 2 H
21.28% 2 S 10.959 0.00 2 H
-8.89% 2 S 27.619 0.00 1 O
6.24% 1 P:z -9.505 1.33 1 O
-1.75% 2 P:z 21.830 0.00 1 O
1.73% 1 P:y 10.942 0.00 2 H
1.14% 1 S -23.972 2.00 1 O
1.06% 1 P:z 10.942 0.00 2 H
1
===========================
B O N D I N G E N E R G Y *** (decomposition) ***
===========================
*** WARNING ***
The bond energy is computed as an energy difference between molecule and fragments.
In particular when the fragments are single atoms, they are usually computed as SPHERICALLY SYMMETRIC
and SPIN-RESTRICTED. Obviously, this usually does NOT represent the true atomic groundstate.
To obtain the 'real' bond energy, (atomic) correction terms must be applied for the true (multiplet)
fragment ground state. See ref: E.J.Baerends, V.Branchadell, M.Sodupe, Chem.Phys.Lett.265 (1997) 481
General theoretical background on the bond energy decomposition scheme used here, can be found in
thereview paper:F.M. Bickelhaupt and E.J. Baerends, "Kohn-Sham Density Functional Theory: Predicting
and Understanding Chemistry", In: Rev. Comput. Chem.; Lipkowitz, K. B. and Boyd, D. B., Eds.; Wiley-
VCH: New York, 2000, Vol. 15, 1-86.
hartree eV kcal/mol kJ/mol
-------------------- ----------- ---------- -----------
Pauli Repulsion
Kinetic: 4.135075843907191 112.5212 2594.80 10856.64
Coulomb: -2.445125601843209 -66.5353 -1534.34 -6419.68
LDA-XC: -0.483495294223718 -13.1566 -303.40 -1269.42
-------------------- ----------- ---------- -----------
Total Pauli Repulsion: 1.206454947840263 32.8293 757.06 3167.55
Steric Interaction
Pauli Repulsion: 1.206454947840263 32.8293 757.06 3167.55
Electrostatic Interaction: -0.236794492349355 -6.4435 -148.59 -621.70
-------------------- ----------- ---------- -----------
Total Steric Interaction: 0.969660455490908 26.3858 608.47 2545.84
Orbital Interactions
A1: -0.634189261417109 -17.2572 -397.96 -1665.06
A2: 0.000000000000000 0.0000 0.00 0.00
B1: -0.230340565463948 -6.2679 -144.54 -604.76
B2: -0.643586318968427 -17.5129 -403.86 -1689.74
-------------------- ----------- ---------- -----------
Total Orbital Interactions: -1.509579358009329 -41.0778 -947.28 -3963.40
Alternative Decomposition Orb.Int.
Kinetic: -3.711921745566015 -101.0066 -2329.27 -9745.65
Coulomb: 2.208173732347080 60.0875 1385.65 5797.56
XC: -0.005831344790396 -0.1587 -3.66 -15.31
-------------------- ----------- ---------- -----------
Total Orbital Interactions: -1.509579358009332 -41.0778 -947.28 -3963.40
Residu (E=Steric+OrbInt+Res): -0.000000645006076 0.0000 0.00 0.00
Total Bonding Energy: -0.539919547524496 -14.6920 -338.80 -1417.56
Summary of Bonding Energy (energy terms are taken from the energy decomposition above)
======================================================================================
Electrostatic Energy: -0.236794492349355 -6.4435 -148.59 -621.70
Kinetic Energy: 0.423154098341175 11.5146 265.53 1110.99
Coulomb (Steric+OrbInt) Energy: -0.236952514502205 -6.4478 -148.69 -622.12
XC Energy: -0.489326639014114 -13.3153 -307.06 -1284.73
-------------------- ----------- ---------- -----------
Total Bonding Energy: -0.539919547524499 -14.6920 -338.80 -1417.56
Indication of fit-quality: 1st-order fit-correction used in the energy (hartree): 0.0006985001
=========================================
F R A G M E N T E N E R G Y T E R M S *** (summed over all fragments) ***
=========================================
The energy terms below are (parts of) the Total Energy of the fragments from which the molecule
is built.
Exchange and Correlation
Exchange LDA: -7.589910644377238 -206.5321 -4762.74 -19927.31
Exchange GGA: 0.000000000000000 0.0000 0.00 0.00
Correlation LDA: -0.625586184886846 -17.0231 -392.56 -1642.48
Correlation GGA: 0.000000000000000 0.0000 0.00 0.00
-------------------- ----------- ---------- -----------
Total XC: -8.215496829264083 -223.5551 -5155.30 -21569.79
===============================================================================
Electrostatic potential at the Nuclei due to valence electrons and other nuclei
===============================================================================
Atom Potential
---- ---------
1) O 7.08832076
2) H 0.96197374
3) H 0.96197374
*******************************************************************************
A D F E X I T
NORMAL TERMINATION End of calculation.
=================
Timing Statistics
=================
CPU time used and its break down.
Total Used : CPU= 4.42 System= 0.41 Elapsed= 4.90
Calls Section ( Mean, Percentage )
---------------------------------------------------------------------------------------------------
3 >< ................ 0.00 0.00 0.00 0.00 0.00 0.00
1 INIT ................ 0.01 0.29 0.02 5.42 0.04 0.78
1 GEOMET ................ 0.03 0.60 0.06 14.86 0.09 1.87
1 FRAGM ................ 0.05 1.10 0.02 5.90 0.08 1.57
4 INPUTA ................ 0.01 0.71 0.01 5.66 0.02 1.34
4 MAINSY ................ 0.01 0.51 0.00 2.36 0.01 0.74
4 SYMFIT ................ 0.00 0.44 0.00 1.42 0.01 0.52
4 CORORT ................ 0.00 0.24 0.00 0.71 0.00 0.28
4 SYMORB ................ 0.00 0.38 0.00 0.47 0.00 0.38
4 FITINT ................ 0.03 2.67 0.00 3.77 0.03 2.85
4 CLSMAT ................ 0.01 0.55 0.00 0.94 0.01 0.58
4 ORTHON ................ 0.01 0.97 0.00 2.36 0.01 1.08
1 ATDEN ................ 0.03 0.60 0.01 2.83 0.04 0.78
1 CRTP12 ................ 0.01 0.31 0.00 0.00 0.01 0.28
4 ETALOW ................ 0.00 0.15 0.00 0.00 0.00 0.14
4 GENPT ................ 0.14 13.07 0.01 6.13 0.15 12.32
4 PTCOR ................ 0.01 0.99 0.00 1.42 0.01 1.02
4 PTBAS ................ 0.08 7.05 0.00 1.65 0.08 6.50
27 FOCK00 ................ 0.00 2.23 0.00 4.01 0.00 2.35
26 FOCKY ................ 0.05 27.34 0.00 3.54 0.05 24.98
26 FOCKTR ................ 0.00 0.93 0.00 8.02 0.00 2.07
26 FOCKNM ................ 0.00 0.04 0.00 0.00 0.00 0.04
26 SDIIS ................ 0.00 1.61 0.00 6.60 0.00 2.01
26 EMERGE ................ 0.01 3.31 0.00 3.54 0.01 3.29
30 RHOFIH ................ 0.00 2.45 0.00 1.18 0.00 2.31
4 TOTEN ................ 0.10 9.14 0.00 0.71 0.10 8.31
4 POPAN ................ 0.01 0.68 0.00 3.77 0.01 0.94
4 DEBYE ................ 0.00 0.38 0.00 0.94 0.01 0.42
4 INPUTE ................ 0.00 0.27 0.00 0.94 0.01 0.42
4 SYMORE ................ 0.00 0.15 0.00 0.00 0.00 0.14
8 METS ................ 0.00 0.31 0.00 0.71 0.00 0.34
4 CETS ................ 0.00 0.31 0.00 0.47 0.00 0.32
7 ELNRGY ................ 0.01 1.79 0.00 1.18 0.01 1.71
3 FOCKC ................ 0.17 11.44 0.00 0.71 0.17 10.38
3 ENGRAD ................ 0.06 3.91 0.00 0.00 0.06 3.53
3 GEOSTP ................ 0.02 1.48 0.01 3.77 0.03 1.65
1 COREPS ................ 0.05 1.04 0.00 0.00 0.05 0.94
1 POPUL ................ 0.01 0.15 0.01 1.42 0.01 0.26
1 QMPOT ................ 0.01 0.20 0.00 1.18 0.01 0.28
1 EXIT PROCEDURE ......... 0.01 0.20 0.01 1.42 0.01 0.30
Currently Open Files (EXIT00)
====================
Unit Access Format Status Type Ident (file)
-------------------------------------------------------
3 SEQ FORM TRANSP NORMAL LOGFILE
( logfile )
8 SEQ BINA LOCAL NORMAL $UNKNOWN
Buffered I/O statistics
=======================
Memory available: 20971520
Number of records fitting in memory: 5041
Input : 2.1% of 17760 *4k bytes
Output: 5.3% of 7890 *4k bytes
Records from serial files evicted: 0
others evicted: 0
Hash table lookups: 70818 with 0 conflicts ( 0.00%)
Workspace Manager statistics
============================
Allocate : 5867
Delocate : 2731
Relocate : 34
Extend : 4
Find : 1837
Available : 26
Check : 12
Hide : 16
Freeze : 7
Print : 1
(All arrays delocated)
***************************************************************************************************
(LOGFILE) Logfile for calculation.
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