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Software Introduction
GAMESS-UK |
GAMESS-UK is an ab initio molecular electronic structure program for performing SCF calculations with a range of post-Hartree-Fock methods (MP2, MP3, MCSCF/CASSCF, direct-CI, conventional CI, CCSD and CCSD(T)). The program can be used to study potential energy surfaces, using SCF or MCSCF calculations to locate equilibrium and transition state geometries. Force constants and vibrational frequencies can also be evaluated at these stationary points. The input files are straightforward to set up using keywords, and the output files are easy to interpret. The following examples will show a simple geometry optimisation of water using DFT, and a single point energy calculation of ferrocene at the HF level with an ECP basis set. All other capabilities of the program can be found in the detailed user manual from the GAMESS-UK web site. |
Examples |
Example 1. Geometry optimisation of water Example 2. Single point energy calculation of ferrocene using ECP basis set Note: All explanations are given in red. |
| Example 1. Geometry optimisation of water
In this example, a geometry optimisation of water is carried out using the DFT exchange-correlation hybrid functional B3LYP with the 6-31G** basis set. There are many options available in addition to the defaults, such as the accuracy of the integration grid for DFT which can be changed if necessary. Users should refer to the user manual for more details. Optimisations can be carried out in internal coordinates or in Cartesian coordinates by specifying the keywords OPTIMIZE or OPTXYZ, respectively. In this case, the optimisation is carried out using internal coordinates, so a z-matrix must be used to specify the geometric variables. |
Input |
water.in
title Title line. h2o - 6-31g** - dft charge 0 Charge - default value 0. multiplicity 1 Spin multiplicity - default value 1. zmatrix angstrom Z-matrix specification in Angstrom. o h o oh h o oh 2 hoh variables Variables for z-matrix. oh 0.957 hoh 104.5 end Z-matrix to be terminated by end. basis 6-31g** 6-31G** to be used. dft b3lyp DFT calculation using the exchange-correlation hybrid B3LYP. runtype optimize Internal coordinates optimisation requires z-matrix and variables specifications. enter Always terminate the input file with enter. Input file (gzipped) water.in can be downloaded here. |
Output |
water.out
**********************************
**** GAMESS-UK Input Data Set ****
**********************************
The input is printed at the beginning of each output file.
>>>>> title
>>>>> h2o - 6-31g** - dft
>>>>> charge 0
>>>>> multiplicity 1
>>>>> zmatrix angstrom
>>>>> o
>>>>> h o oh
>>>>> h o oh 2 hoh
>>>>> variables
>>>>> oh 0.957
>>>>> hoh 104.5
>>>>> end
>>>>> basis 6-31g**
>>>>> dft b3lyp
>>>>> runtype optimize
>>>>> enter
>>>>>
****************************************************************
* *
* === G A M E S S - U K === *
* *
* Generalised Atomic and Molecular Electronic Structure System *
* *
* === Compaq Tru64 version 6.3.2 === *
* *
****************************************************************
Execution information.
Hostname : columbus1
GAMESS-UK Executable: /home/columbus_chem/ccwp/gamess6/gamess_6.3_alpha
job name ht3
date Mar 15 2004
time 10:53:18
acct 28084
job time specified 60000 minutes
main store requested 20000000 real*8 words
TCGMSG/GA-Tools parallel implementation - node information:
----------------------------------------------------------
node pid hostname user version
root 1420495 columbus1 ht3 DEC version 6.3.2 0.92
print timings for root node
use parallel diagonaliser for matrices size 200 and above
use parallel diis solver for matrices 200 and above
use parallel mult2 for matrices 200 and above
use parallel orthog. for matrices 200 and above
chunk size based on 40 tasks/SCF cycle
i/o will be routed through node 0
Job title as specified.
******************************************************************************************
* *
* h2o - 6-31g** - dft *
* *
******************************************************************************************
--------------------------------------------------------------------------------------------------------
*****************
symbolic z-matrix
*****************
------------------------------------------------------------------------
input z-matrix
------------------------------------------------------------------------
o
h o oh
h o oh 2 hoh
========================================================================
name input type hessian minima
value -1- -2-
oh 0.957000 0 0.000000 0.957000 0.957000
hoh 104.500000 0 0.000000 104.500000 104.500000
========================================================================
z-matrix (angstroms and degrees)
cd cent atom n1 length n2 alpha n3 beta j
------------------------------------------------------------------------
1 1 o
2 2 h 1 0.957000 ( 1)
3 3 h 1 0.957000 ( 2) 2 104.500 ( 3)
========================================================================
coordinates (a.u.) - prior to orientation
------------------------------------------------------------------------
atom x y z
1 o 0.000000 0.000000 0.000000
2 h 0.000000 0.000000 1.808468
3 h 1.750864 0.000000 -0.452804
------------------------------------------------------------------------
---------------------
this is a startup job
---------------------
dump file on ed3 starting at block 1
scratch file on ed7 starting at block 1
--------------------------------------------------------------------------------------------------------
******************
molecular symmetry
******************
C2v symmetry determined.
molecular point group cnv
order of principal axis 2
symmetry points :
point 1 : 0.0000000 0.0000000 0.0000000
point 2 : 0.0000000 0.0000000 1.0000000
point 3 : 0.0000000 1.0000000 0.0000000
directional parameter - parallel
--------------------------------------------------------------------------------------------------------
******************
molecular geometry
******************
Basis set 6-31G** used as requested.
****************************************
* basis selected is sv 6-31g** *
****************************************
*******************************************************************************
* *
* atom atomic coordinates number of *
* charge x y z shells *
* *
*******************************************************************************
* *
* *
* o 8.0 0.0000000 0.0000000 -0.2214350 4 *
* 1s 2sp 2sp *
* d *
* *
* *
* h 1.0 0.0000000 1.4299366 0.8857402 3 *
* 1s 1s p *
* *
* *
* h 1.0 0.0000000 -1.4299366 0.8857402 3 *
* 1s 1s p *
* *
*******************************************************************************
*******************
molecular basis set
*******************
==============================
contracted primitive functions
==============================
atom shell type prim exponents contraction coefficients
=================================================================================================================
o
1 1s 1 5484.671660 0.831724 ( 0.001831 )
1 1s 2 825.234946 1.530816 ( 0.013950 )
1 1s 3 188.046958 2.477149 ( 0.068445 )
1 1s 4 52.964500 3.256281 ( 0.232714 )
1 1s 5 16.897570 2.792893 ( 0.470193 )
1 1s 6 5.799635 0.954938 ( 0.358521 )
2 2sp 7 15.539616 -0.617934 ( -0.110778 ) 3.116944 ( 0.070874 )
2 2sp 8 3.599934 -0.275721 ( -0.148026 ) 2.401438 ( 0.339753 )
2 2sp 9 1.013762 0.814208 ( 1.130767 ) 1.054360 ( 0.727159 )
3 2sp 10 0.270006 0.266956 ( 1.000000 ) 0.277432 ( 1.000000 )
4 d 11 0.800000 1.113825 ( 1.000000 )
h
8 1s 12 18.731137 0.214935 ( 0.033495 )
8 1s 13 2.825394 0.364571 ( 0.234727 )
8 1s 14 0.640122 0.415051 ( 0.813757 )
9 1s 15 0.161278 0.181381 ( 1.000000 )
10 p 16 1.100000 1.605761 ( 1.000000 )
=================================================================================================================
total number of shells 10
total number of basis functions 25
number of electrons 10
charge of molecule 0
state multiplicity 1
number of occupied orbitals (alpha) 5
number of occupied orbitals (beta ) 5
total number of atoms 3
Supermatrix option switched off for DFT
****************************************************
* JOB OPTIONS in EFFECT *
****************************************************
* RUN TYPE optimize *
* SCF TYPE rhf *
* Molecular orbital starting point atoms *
* Route a-vectors to section 1 *
****************************************************
******************************************************
* SCF CONVERGENCE CONTROLS in EFFECT *
******************************************************
* Wavefunction convergence 1.0e-7 *
* Symmetrize Kohn-Sham matrix *
* Level shifting *
* Level shifter = 1.000 to cycle999 then 0.000 *
* Commence diis treatment at threshold of 0.10000 *
* Finish diis when residuum less than 0.100000E-13 *
******************************************************
**********************************************************
* optimisation options in effect *
**********************************************************
* optimization procedure invoked *
**********************************************************
2-electron ao integral files
----------------------------
ddnames ed2
starting blocks 1
terminal blocks 0
****************************************************
* 2-electron integral options *
****************************************************
* prefactor tolerance for integrals 1.0e-20 *
* integral cutoff 1.0e- 9 *
* starting shells 1 1 1 1 *
* generate integrals in non-supermatrix form *
****************************************************
use serial orthogonalisation routines
--------------------------------------------------------------------------------------------------------
===============================
bond lengths in bohr (angstrom)
===============================
1--2 1.8084678 1--3 1.8084678
(0.9570000) (0.9570000)
===========
bond angles
===========
2--1--3 104.500000
===============
dihedral angles
===============
--- none ---
*****************************************************************************
**** CCP1 DFT MODULE - GAMESS VERSION ****
**** ****
**** Phillip Young, CLRC Daresbury Laboratory ****
*****************************************************************************
CCP DFT Job Options
==============================
Coulomb
-------
Four centre integrals used
Four centre integrals used for derivatives
Exchange/Correlation
--------------------
B3LYP exchange-correlation functional selected B3LYP used as requested.
(P.J. Stephens, F.J. Devlin, C.F. Chabalowski, M.J. Frisch, J.Phys.Chem. 98 (19
94) 11623-11627)
Quadrature Grid
---------------
H
Atom numbers:
2 3
Radial grid : Logarithmic scale= 1.0000 alpha= 3.3051 npts= 25 m= 3.0000 psitol=0.1E-06
Angular grid: Lebedev using MHL pruning
No ang. grid points for interval (boundaries are fractions of atom radius):
6 0.028 14 0.043 26 0.059 38 0.071 50 0.082 74 0.099 86 0.107 110 0.121 146 0.139 170 0.150
194 0.161 230 0.175 266 0.188 302
Atom radius = 1.001554774 Bohr
Atom size for weighting scheme atomic size adjustments= 1.001554774 Bohr
O
Atom numbers:
1
Radial grid : Logarithmic scale= 1.0000 alpha= 3.7417 npts= 35 m= 3.0000 psitol=0.1E-06
Angular grid: Lebedev using MHL pruning
No ang. grid points for interval (boundaries are fractions of atom radius):
14 0.049 26 0.067 38 0.080 50 0.092 74 0.112 86 0.121 110 0.137 146 0.158 170 0.170 194 0.182
230 0.198 266 0.213 302
Atom radius = 1.133835593 Bohr
Atom size for weighting scheme atomic size adjustments= 1.133835593 Bohr
Tolerance on density matrix elements = 1.000000000000000E-010
Tolerance on maximum density in a batch = 1.000000000000000E-010
Tolerance on weight of a grid point = 9.999999999999999E-021
Murray/Handy/Laming 8 Stratmann/Scuseria/Frisch weights
Evaluation of gradients without the gradients of the quadrature
*****************
vector generation
*****************
point group used for symmetry adaption: C2v
==============================
irrep no. of symmetry adapted
basis functions
==============================
1 12
2 4
3 7
4 2
==============================
initial guess orbitals generated by superposition of atomic densities
***** total atomic energy -75.75081731 ***
--------------------------------------------------------------------------------------------------------
*********************
geometry optimization
*********************
number of parameters 2
max. no. of calculations 200
max. no. of iterations 200
use function evaluation only for line searches
input control parameters
=========================
line search termination criterion 0.600000
parameter convergence precision 0.003000
line search restriction distance 0.200000
========================================================================================================
***************
commence new calculation - point 1 at 0.12 seconds
***************
========================================================================
z-matrix (angstroms and degrees)
cd cent atom n1 length n2 alpha n3 beta j
------------------------------------------------------------------------
1 1 o
2 2 h 1 0.957000 ( 1)
3 3 h 1 0.957000 ( 2) 2 104.500 ( 3)
========================================================================
===============================================
variable value hessian
===============================================
oh 0.9570000 hessian 0.000000
hoh 104.5000000 hessian 0.000000
===============================================
p: set chunk size 1
********************
2-electron integrals
********************
integrals are not in a supermatrix form : p-k option is off
number of integrals per block = 340
commence 2-electron integral evaluation at 0.15 seconds
end of 2-electron integral evaluation at 0.15 seconds
--------------------------------------------------------------------------------------------------------
********************************
closed-shell rhf scf calculation
********************************
----- nuclear energy ----- = 9.196934380445
use symmetry adapted jacobi diagonalisation
convergence data
================
minimise dump and scratchfile i/o
maximum number of iterations = 50
method of convergence = 5
convergence criterion =1.0e- 7
punch out option = 0
=======================================================================================================
cycle total electronic e conv. tester virtual damping diis
energy energy shift
=======================================================================================================
1 1 -76.38348901 -85.58042339 -85.58042339 0.08726414 1.000 1.000 0.000000000
2 2 -76.41562959 -85.61256397 -0.03214058 0.02805038 1.000 1.000 0.000000000
3 3 -76.41643868 -85.61337306 -0.00080908 0.03438150 1.000 0.000 0.000000000
4 0 -76.41922338 -85.61615776 -0.00278470 0.00927411 0.000 0.000 0.000348680
5 1 -76.41959208 -85.61652646 -0.00036870 0.00154789 0.000 0.000 0.000012522
6 2 -76.41960769 -85.61654207 -0.00001561 0.00018657 0.000 0.000 0.000000053
7 3 -76.41960787 -85.61654225 -0.00000018 0.00002318 0.000 0.000 0.000000000
8 4 -76.41960787 -85.61654225 0.00000000 0.00000059 0.000 0.000 0.000000000
9 5 -76.41960787 -85.61654225 0.00000000 0.00000024 0.000 0.000 0.000000000
10 6 -76.41960787 -85.61654225 0.00000000 0.00000006 0.000 0.000 0.000000000
Energy converged for 1st cycle of geometry optimisation.
----------------
energy converged
----------------
--------------
final energies after 10 cycles at 2.42 seconds
--------------
number of quadrature points 16784
integrated electron count 10.0000024865 relative error 0.25E-06
XC energy -7.5678588085
electronic energy -85.6165422539
nuclear energy 9.1969343804
total energy -76.4196078734
convergence on density 0.0000000219
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
CONVERGENCE / TESTER ANALYSIS From DIIS
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Iter. Tester (domo/vmo) Tester (domo/vmo)
1 0.0872641 ( 3 8) (*) 0.0872641 ( 3 8)
2 0.0280504 ( 3 8) (*) 0.0280504 ( 3 8)
3 0.0343815 ( 5 11) (*) 0.0343815 ( 5 11)
4 0.0049452 ( 3 7) 0.0092741 ( 3 7) (*)
5 0.0008098 ( 3 19) 0.0015479 ( 3 7) (*)
6 0.0000937 ( 4 6) 0.0001866 ( 5 10) (*)
7 0.0000106 ( 4 6) 0.0000232 ( 5 10) (*)
8 0.0000005 ( 4 6) 0.0000006 ( 4 9) (*)
9 0.0000001 ( 3 7) 0.0000002 ( 5 10) (*)
10 0.0000000 ( 5 10) 0.0000001 ( 5 10) (*)
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
========================================================
m.o. irrep orbital orbital orbital
energy (a.u.) energy (e.v.) occupancy
========================================================
1 1 -19.13627536 -520.7296 2.0000
2 1 -1.00024937 -27.2184 2.0000
3 3 -0.51936524 -14.1328 2.0000
4 1 -0.37002545 -10.0690 2.0000
5 2 -0.29231876 -7.9545 2.0000
6 1 0.06773702 1.8432 0.0000
7 3 0.15436039 4.2004 0.0000
8 3 0.76278179 20.7566 0.0000
9 1 0.80962251 22.0312 0.0000
10 2 0.89149213 24.2590 0.0000
11 1 0.89405747 24.3288 0.0000
12 3 1.01645482 27.6594 0.0000
13 1 1.17480188 31.9683 0.0000
14 4 1.52867988 41.5979 0.0000
15 1 1.54340596 41.9986 0.0000
16 2 1.64648586 44.8036 0.0000
17 1 2.24922508 61.2051 0.0000
18 3 2.27241307 61.8361 0.0000
19 3 2.46829737 67.1664 0.0000
20 4 2.65497437 72.2462 0.0000
21 2 2.67142041 72.6938 0.0000
22 1 3.04509717 82.8621 0.0000
23 1 3.32387777 90.4482 0.0000
24 3 3.53899230 96.3018 0.0000
25 1 3.70217451 100.7423 0.0000
========================================================
======================================================================================
SYMMETRY ASSIGNMENT
======================================================================================
E level m.o. symmetry orbital orbital degeneracy occupancy
energy (a.u.) energy (e.v)
======================================================================================
1 1 - 1 1 a1 -19.13627536 -520.7296 1 2.000000
2 2 - 2 2 a1 -1.00024937 -27.2184 1 2.000000
3 3 - 3 1 b2 -0.51936524 -14.1328 1 2.000000
4 4 - 4 3 a1 -0.37002545 -10.0690 1 2.000000
5 5 - 5 1 b1 -0.29231876 -7.9545 1 2.000000
6 6 - 6 4 a1 0.06773702 1.8432 1 0.000000
7 7 - 7 2 b2 0.15436039 4.2004 1 0.000000
8 8 - 8 3 b2 0.76278179 20.7566 1 0.000000
9 9 - 9 5 a1 0.80962251 22.0312 1 0.000000
10 10 - 10 2 b1 0.89149213 24.2590 1 0.000000
11 11 - 11 6 a1 0.89405747 24.3288 1 0.000000
12 12 - 12 4 b2 1.01645482 27.6594 1 0.000000
13 13 - 13 7 a1 1.17480188 31.9683 1 0.000000
14 14 - 14 1 a2 1.52867988 41.5979 1 0.000000
15 15 - 15 8 a1 1.54340596 41.9986 1 0.000000
16 16 - 16 3 b1 1.64648586 44.8036 1 0.000000
17 17 - 17 9 a1 2.24922508 61.2051 1 0.000000
18 18 - 18 5 b2 2.27241307 61.8361 1 0.000000
19 19 - 19 6 b2 2.46829737 67.1664 1 0.000000
20 20 - 20 2 a2 2.65497437 72.2462 1 0.000000
21 21 - 21 4 b1 2.67142041 72.6938 1 0.000000
22 22 - 22 10 a1 3.04509717 82.8621 1 0.000000
23 23 - 23 11 a1 3.32387777 90.4482 1 0.000000
24 24 - 24 7 b2 3.53899230 96.3018 1 0.000000
25 25 - 25 12 a1 3.70217451 100.7423 1 0.000000
======================================================================================
---------------------------------------------------------------------------
Number of orbitals belonging to irreps of this group
---------------------------------------------------------------------------
12 a1 2 a2 4 b1 7 b2
---------------------------------------------------------------------------
Symmetry assignment was successfull.
Degeneracy criterium used was .500E-05 a.u.
----------------------------------------------------------------------------------------------------
------------
eigenvectors
------------
-19.1363 -1.0002 -0.5194 -0.3700 -0.2923 0.0677 0.1544 0.7628 0.8096 0.8915
1 2 3 4 5 6 7 8 9 10
1 1 o s -0.9929 -0.2105 0.0000 -0.0873 0.0000 -0.1019 0.0000 0.0000 0.0385 0.0000
2 1 o s -0.0262 0.4667 0.0000 0.1735 0.0000 0.1171 0.0000 0.0000 -0.0668 0.0000
3 1 o x 0.0000 0.0000 0.0000 0.0000 0.6436 0.0000 0.0000 0.0000 0.0000 0.9597
4 1 o y 0.0000 0.0000 0.5145 0.0000 0.0000 0.0000 0.4077 -0.2012 0.0000 0.0000
5 1 o z -0.0013 0.1197 0.0000 -0.5546 0.0000 0.2706 0.0000 0.0000 -0.6536 0.0000
6 1 o s -0.0104 0.4194 0.0000 0.4154 0.0000 1.2818 0.0000 0.0000 0.1922 0.0000
7 1 o x 0.0000 0.0000 0.0000 0.0000 0.4946 0.0000 0.0000 0.0000 0.0000 -1.0386
8 1 o y 0.0000 0.0000 0.2450 0.0000 0.0000 0.0000 0.7656 -0.1879 0.0000 0.0000
9 1 o z -0.0002 0.0404 0.0000 -0.3662 0.0000 0.4663 0.0000 0.0000 0.5659 0.0000
10 1 o xx 0.0078 -0.0080 0.0000 -0.0012 0.0000 -0.0585 0.0000 0.0000 -0.1027 0.0000
11 1 o yy 0.0075 0.0000 0.0000 -0.0044 0.0000 -0.0525 0.0000 0.0000 0.2750 0.0000
12 1 o zz 0.0075 0.0028 0.0000 -0.0463 0.0000 -0.0335 0.0000 0.0000 0.0985 0.0000
13 1 o xy 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
14 1 o xz 0.0000 0.0000 0.0000 0.0000 0.0291 0.0000 0.0000 0.0000 0.0000 -0.0159
15 1 o yz 0.0000 0.0000 0.0288 0.0000 0.0000 0.0000 0.0196 0.2685 0.0000 0.0000
16 2 h s -0.0001 0.1541 0.2454 -0.1426 0.0000 -0.0883 -0.1000 0.7692 0.5546 0.0000
17 2 h s 0.0012 0.0175 0.1549 -0.1137 0.0000 -0.9786 -1.3045 -0.7747 -0.5849 0.0000
18 2 h x 0.0000 0.0000 0.0000 0.0000 0.0211 0.0000 0.0000 0.0000 0.0000 0.0004
19 2 h y -0.0003 -0.0214 -0.0062 0.0101 0.0000 -0.0071 0.0033 0.0513 0.1680 0.0000
20 2 h z -0.0002 -0.0124 -0.0159 -0.0109 0.0000 -0.0043 -0.0033 0.1015 0.0681 0.0000
21 3 h s -0.0001 0.1541 -0.2454 -0.1426 0.0000 -0.0883 0.1000 -0.7692 0.5546 0.0000
22 3 h s 0.0012 0.0175 -0.1549 -0.1137 0.0000 -0.9786 1.3045 0.7747 -0.5849 0.0000
23 3 h x 0.0000 0.0000 0.0000 0.0000 0.0211 0.0000 0.0000 0.0000 0.0000 0.0004
24 3 h y 0.0003 0.0214 -0.0062 -0.0101 0.0000 0.0071 0.0033 0.0513 -0.1680 0.0000
25 3 h z -0.0002 -0.0124 0.0159 -0.0109 0.0000 -0.0043 0.0033 -0.1015 0.0681 0.0000
end of closed shell scf at 2.42 seconds
--------------------------------------------------------------------------------------------------------
======================
gradient of the energy
======================
atom 1 2 3
e/x 0.0000000 0.0000000 0.0000000
e/y 0.0000000 -0.0060029 0.0060029
e/z 0.0108949 -0.0054749 -0.0054749
========================================================================
internal coordinate forces (hartrees/bohr or /radian)
cent atom n1 length n2 alpha n3 beta j
------------------------------------------------------------------------
1 o
2 h 1 -0.008098 ( 1)
3 h 1 -0.008098 ( 2) 2 0.001182 ( 3)
========================================================================
=====================
force constant matrix
=====================
0.2348 1.1475
1 2
1 1.1475 0.0000
2 0.0000 0.2348
gradients in x-space
-0.1619656E-01 0.1182422E-02
step in x-space
0.1411511E-01 -0.5036900E-02
current position in x-space
0.1808468E+01 0.1823869E+01
information on convergence
==========================
maximum step 0.01411511 convergence? 0.00300000 no
average step 0.00749344 convergence? 0.00200000 no
maximum gradient 0.01619656 convergence? 0.00075000 no
average gradient 0.00811983 convergence? 0.00050000 no
estimated energy lowering -0.2345718500E-03
linear search 1 function call 0 1 step 0.0000000E+00 function -0.7641961E+02 approximate derivative -0.2345719E-03
========================================================================================================
***************
commence new calculation - point 2 at 3.47 seconds
***************
========================================================================
z-matrix (angstroms and degrees)
cd cent atom n1 length n2 alpha n3 beta j
------------------------------------------------------------------------
1 1 o
2 2 h 1 0.964469 ( 1)
3 3 h 1 0.964469 ( 2) 2 104.211 ( 3)
========================================================================
===============================================
variable value hessian
===============================================
oh 0.9644694 hessian 0.000000
hoh 104.2114069 hessian 0.000000
===============================================
--------------
final energies after 10 cycles at 5.72 seconds
--------------
Energy converged for 2nd cycle of geometry optimisation.
number of quadrature points 16790
integrated electron count 10.0000000837 relative error 0.84E-08
XC energy -7.5621394439
electronic energy -85.5461207341
nuclear energy 9.1263871439
total energy -76.4197335902
convergence on density 0.0000001749
linear search 1 function call 1 2 step 0.1000000E+01 function -0.7641973E+02 approximate derivative -0.1686161E-04
======================
gradient of the energy
======================
atom 1 2 3
e/x 0.0000000 0.0000000 0.0000000
e/y 0.0000000 -0.0000333 0.0000333
e/z 0.0017574 -0.0009068 -0.0009068
========================================================================
internal coordinate forces (hartrees/bohr or /radian)
cent atom n1 length n2 alpha n3 beta j
------------------------------------------------------------------------
1 o
2 h 1 -0.000583 ( 1)
3 h 1 -0.000583 ( 2) 2 0.001267 ( 3)
========================================================================
=========================
linear search....complete....f= -0.7641973E+02 x= 0.1000000E+01 gradx= -0.2284686E-04 esth= 0.2177102E-03
=========================
=====================
force constant matrix
=====================
0.2201 1.1049
1 2
1 1.0961 0.0876
2 0.0876 0.2288
------------------
lowest eigenvector
------------------
-0.099553 0.995032
********************************************************************************************************
control parameters for line search no. 2
=========================================
line search termination criterion 0.600000
parameter convergence precision 0.003000
line search termination restriction distance 0.200000
gradients in x-space
-0.1166482E-02 0.1267018E-02
step in x-space
0.1554593E-02 -0.6132511E-02
current position in x-space
0.1822583E+01 0.1818832E+01
information on convergence
==========================
maximum step 0.00613251 convergence? 0.00300000 no
average step 0.00316324 convergence? 0.00200000 no
maximum gradient 0.00126702 convergence? 0.00075000 no
average gradient 0.00086111 convergence? 0.00050000 no
estimated energy lowering -0.9583403869E-05
linear search 2 function call 0 2 step 0.0000000E+00 function -0.7641973E+02 approximate derivative -0.9583404E-05
========================================================================================================
***************
commence new calculation - point 3 at 6.75 seconds
***************
========================================================================
z-matrix (angstroms and degrees)
cd cent atom n1 length n2 alpha n3 beta j
------------------------------------------------------------------------
1 1 o
2 2 h 1 0.965292 ( 1)
3 3 h 1 0.965292 ( 2) 2 103.860 ( 3)
========================================================================
===============================================
variable value hessian
===============================================
oh 0.9652920 hessian 1.096099
hoh 103.8600399 hessian 0.228826
===============================================
--------------
final energies after 9 cycles at 8.78 seconds
--------------
Energy converged for 3rd cycle of geometry optimisation.
number of quadrature points 16780
integrated electron count 9.9999997414 relative error -0.26E-07
XC energy -7.5615037618
electronic energy -85.5391810329
nuclear energy 9.1194418830
total energy -76.4197391499
convergence on density 0.0000001068
linear search 2 function call 1 3 step 0.1000000E+01 function -0.7641974E+02 approximate derivative -0.1536086E-05
======================
gradient of the energy
======================
atom 1 2 3
e/x 0.0000000 0.0000000 0.0000000
e/y 0.0000000 0.0001486 -0.0001486
e/z 0.0001941 -0.0001252 -0.0001252
========================================================================
internal coordinate forces (hartrees/bohr or /radian)
cent atom n1 length n2 alpha n3 beta j
------------------------------------------------------------------------
1 o
2 h 1 0.000040 ( 1)
3 h 1 0.000040 ( 2) 2 0.000347 ( 3)
========================================================================
=========================
linear search....complete....f= -0.7641974E+02 x= 0.1000000E+01 gradx= -0.2003714E-05 esth= 0.8047318E-05
=========================
=====================
force constant matrix
=====================
0.1648 1.1672
1 2
1 1.1590 0.0906
2 0.0906 0.1730
------------------
lowest eigenvector
------------------
-0.090762 0.995873
********************************************************************************************************
control parameters for line search no. 3
=========================================
line search termination criterion 0.600000
parameter convergence precision 0.003000
line search termination restriction distance 0.200000
gradients in x-space
0.7954991E-04 0.3469022E-03
step in x-space
0.9188815E-04 -0.2053241E-02
current position in x-space
0.1824137E+01 0.1812700E+01
information on convergence
==========================
Geometry optimization converged since all convergence criteria are satisfied.
maximum step 0.00205324 convergence? 0.00300000 yes
average step 0.00102765 convergence? 0.00200000 yes
maximum gradient 0.00034690 convergence? 0.00075000 yes
average gradient 0.00017795 convergence? 0.00050000 yes
estimated energy lowering -0.7049639243E-06
**********************
optimization converged
**********************
end of optimization at 9.83 seconds
1
=================================================================================================================
s u m m a r y o f s e a r c h i n f o r m a t i o n
=================================================================================================================
line function gradient function value position gmax grms comments
searches calls calls
=================================================================================================================
0 1 1 -0.7641960787E+02 0.00000E+00 0.16197E-01 0.81198E-02 Initialisation
1 2 2 -0.7641973359E+02 0.10000E+01 0.12670E-02 0.86111E-03 Line search for minimum
2 3 3 -0.7641973915E+02 0.10000E+01 0.34690E-03 0.17795E-03 Line search for minimum
=================================================================================================================
**********************
geometry of last point
**********************
===============================
bond lengths in bohr (angstrom)
===============================
1--2 1.8241375 1--3 1.8241375
(0.9652920) (0.9652920)
===========
bond angles
===========
2--1--3 103.860040
===============
dihedral angles
===============
--- none ---
========================================================================
z-matrix (angstroms and degrees)
cd cent atom n1 length n2 alpha n3 beta j
------------------------------------------------------------------------
1 1 o
2 2 h 1 0.965292 ( 1)
3 3 h 1 0.965292 ( 2) 2 103.860 ( 3)
========================================================================
===============================================
variable value hessian
===============================================
oh 0.9652920 hessian 1.158952
hoh 103.8600399 hessian 0.173009
===============================================
===================
nuclear coordinates
===================
x y z chg tag
============================================================
0.0000000 0.0000000 -0.2249612 8.00 o
0.0000000 1.4360672 0.8998448 1.00 h
0.0000000 -1.4360672 0.8998448 1.00 h
============================================================
========================================================================================================
h2o - 6-31g** - dft
================================================================================
nuclear energy = 9.119441882974
electronic energy = -85.539181032891
total energy = -76.419739149916
========================================================
m.o. irrep orbital orbital orbital
energy (a.u.) energy (e.v.) occupancy
========================================================
1 1 -19.13794632 -520.7751 2.0000
2 1 -0.99721932 -27.1360 2.0000
3 3 -0.51519717 -14.0194 2.0000
4 1 -0.37077896 -10.0895 2.0000
5 2 -0.29192371 -7.9437 2.0000
6 1 0.06538079 1.7791 0.0000
7 3 0.15127907 4.1166 0.0000
8 3 0.75723554 20.6056 0.0000
9 1 0.80531878 21.9141 0.0000
10 2 0.89137712 24.2558 0.0000
11 1 0.89338633 24.3105 0.0000
12 3 1.01562787 27.6369 0.0000
13 1 1.17497533 31.9730 0.0000
14 4 1.52926062 41.6137 0.0000
15 1 1.53855462 41.8666 0.0000
16 2 1.64403374 44.7369 0.0000
17 1 2.23864746 60.9173 0.0000
18 3 2.26753003 61.7032 0.0000
19 3 2.45022270 66.6746 0.0000
20 4 2.64173589 71.8860 0.0000
21 2 2.66601502 72.5467 0.0000
22 1 3.02817849 82.4017 0.0000
23 1 3.30733873 89.9981 0.0000
24 3 3.53111473 96.0875 0.0000
25 1 3.69347488 100.5055 0.0000
========================================================
vectors restored from section 1
================================================================================
*********************
wavefunction analysis
*********************
commence analysis at 9.83 seconds
dipole moments
nuclear electronic total
x 0.0000000 0.0000000 0.0000000
y 0.0000000 0.0000000 0.0000000
z 0.0000000 0.8030699 0.8030699
total dipole moment = 0.8030699 (a.u.)
2.0410668 (debye)
================================================================================
---------------------------------------
mulliken and lowdin population analyses all electrons
---------------------------------------
----- total gross population in aos ------
1 1 o s 1.99265 1.97966
2 1 o s 0.89925 0.73124
3 1 o x 1.15634 1.12141
4 1 o y 0.81559 0.72329
5 1 o z 0.94620 0.87867
6 1 o s 0.94930 0.53575
7 1 o x 0.82008 0.81324
8 1 o y 0.42194 0.53567
9 1 o z 0.61664 0.68977
10 rr -0.02615 0.37218
11 xx-yy 0.00094 0.00384
12 zz-rr 0.00289 0.00162
13 1 o xy 0.00000 0.00000
14 1 o xz 0.00228 0.00100
15 1 o yz 0.01215 0.02098
16 2 h s 0.49493 0.45074
17 2 h s 0.16145 0.24037
18 2 h x 0.01065 0.03218
19 2 h y 0.01497 0.03834
20 2 h z 0.01296 0.03422
21 3 h s 0.49493 0.45074
22 3 h s 0.16145 0.24037
23 3 h x 0.01065 0.03218
24 3 h y 0.01497 0.03834
25 3 h z 0.01296 0.03422
----- condensed to atoms -----
----- total gross population on atoms ----
1 o 8.0 8.61008 8.40830
2 h 1.0 0.69496 0.79585
3 h 1.0 0.69496 0.79585
end of wavefunction analysis at 9.83 seconds.
================================================================================
************************************************************
************************************************************
* *
* job option complete at 9.83 seconds *
* *
************************************************************
************************************************************
end of G A M E S S program at 9.83 seconds
*summary of dumpfile on ed3 at block 1
*
*current length= 343 blocks
*
*maximum length= 9999999 blocks
*
*section type block length
* 1 3 248 45
* 205 5 242 1
* 206 6 243 1
* 207 7 297 1
* 208 8 298 45
* 209 9 343 1
* 213 13 185 1
* 244 44 171 13
* 253 53 205 6
* 303 103 184 1
* 408 101 10 8
* 420 100 125 46
* 467 167 244 4
* 489 80 233 9
* 490 51 218 9
* 491 1 58 67
* 492 2 211 7
* 493 15 9 1
* 494 16 296 1
* 495 17 229 4
* 496 18 18 40
* 497 19 227 2
* 499 99 293 3
* 501 21 2 7
* 503 22 190 15
* 504 23 186 4
*summary of vector sections
*
*section type created: title:
* 1 rhf 10:53:18 on Mar 15 h2o - 6-31g** - dft
file positions
lfn block length
===================
ed2 42 42
ed3 249 249
ed7 17 17
**** unit = 4 no. of 4K broadcasts = 500 amount transferred = 2000.0 Kbytes ( 787.7 triangles)
**** unit = 8 no. of 4K broadcasts = 48 amount transferred = 192.0 Kbytes ( 75.6 triangles)
Summary of timing analysis.
******************************************************************************
gamess timing analysis
task cpu (seconds) percent wall (seconds) percent
******************************************************************************
input 0.02 0.17 0.13 1.23
vector generation 0.02 0.17 0.02 0.22
1e-integral evaluation 0.00 0.00 0.00 0.04
2e-integral evaluation 0.02 0.17 0.08 0.78
scf 0.07 0.68 0.16 1.54
1e-integral derivatives 0.00 0.00 0.02 0.19
2e-integral derivatives 0.08 0.85 0.08 0.83
wave-function analysis 0.00 0.00 0.01 0.11
ExCorr. energy 6.42 65.81 6.44 62.95
ExCorr. gradient 3.05 31.28 3.07 30.04
other 0.08 0.85 0.21 2.07
******************************************************************************
Total 9.75 10.23
******************************************************************************
matrix operations (seconds)
===========================
diagonalisation (jacobi) 0.00
orthogonalisation (orfog) 0.00
fock-build (dbuild) 0.08
DIIS (mult2 etc) 0.01
q*hq (mult2) 0.02
===========================
Timing analysis for node 0
============================
CPU Aggr. WALL eff.
entire 1 10.02 ( 9.78 u+ 0.23 s) 10.02 10.38 96
scf 3 6.57 ( 6.48 u+ 0.08 s) 6.57 6.60 100
orfog 1 0.00 ( 0.00 u+ 0.00 s) 0.00 0.01 0
diag 1 0.00 ( 0.00 u+ 0.00 s) 0.00 0.00 0
xc quad 29 6.40 ( 6.37 u+ 0.03 s) 6.40 6.39 100
intro 29 0.05 ( 0.05 u+ 0.00 s) 0.05 0.04 125
integ 29 6.35 ( 6.32 u+ 0.03 s) 6.35 6.35 100
dgop 29 0.00 ( 0.00 u+ 0.00 s) 0.00 0.00 0
other 0 0.00 ( 0.00 u+ 0.00 s) 0.00 0.00 0
other 0 0.17 ( 0.12 u+ 0.05 s) 0.17 0.20 82
hfgrad 3 3.13 ( 3.13 u+ 0.00 s) 3.13 3.18 99
xc quad f 3 3.03 ( 3.03 u+ 0.00 s) 3.03 3.07 99
intro 3 0.02 ( 0.02 u+ 0.00 s) 0.02 0.00 341
integ 3 3.02 ( 3.02 u+ 0.00 s) 3.02 3.06 99
dgop 3 0.00 ( 0.00 u+ 0.00 s) 0.00 0.00 0
other 0 0.00 ( 0.00 u+ 0.00 s) 0.00 0.00 0
tvder 3 0.00 ( 0.00 u+ 0.00 s) 0.00 0.01 0
sder 3 0.00 ( 0.00 u+ 0.00 s) 0.00 0.00 0
other 0 0.00 ( 0.00 u+ 0.00 s) 0.00 0.00 0
helfey 3 0.00 ( 0.00 u+ 0.00 s) 0.00 0.00 0
other 0 0.10 ( 0.10 u+ 0.00 s) 0.10 0.10 103
integ 3 0.05 ( 0.02 u+ 0.03 s) 0.05 0.08 62
other 0 0.27 ( 0.15 u+ 0.12 s) 0.27 0.52 51
dgop 292 0.00 ( 0.00 u+ 0.00 s) 0.00 0.00 0
bcast 566 0.00 ( 0.00 u+ 0.00 s) 0.00 0.00 0
nxtval 1625 0.02 ( 0.00 u+ 0.02 s) 0.02 0.01 142
mult2 128 0.00 ( 0.00 u+ 0.00 s) 0.00 0.02 0
find (node) 1233 0.00 ( 0.00 u+ 0.00 s) 0.00 0.01 0
find (node0) 548 0.00 ( 0.00 u+ 0.00 s) 0.00 0.00 0
get (node) 1233 0.02 ( 0.00 u+ 0.02 s) 0.02 0.03 59
get (node0) 548 0.05 ( 0.02 u+ 0.03 s) 0.05 0.02 223
put (node) 126 0.00 ( 0.00 u+ 0.00 s) 0.00 0.01 0
put (node0) 991 0.07 ( 0.02 u+ 0.05 s) 0.07 0.04 167
open (node) 1 0.00 ( 0.00 u+ 0.00 s) 0.00 0.00 0
open (node0) 4 0.02 ( 0.00 u+ 0.02 s) 0.02 0.01 284
GA Statistics for process 0
------------------------------
create destroy get put acc scatter gather read&inc
calls: 25 4 0 8 0 0 0 0
number of processes/call 0.00e+00 1.00e+00 0.00e+00 0.00e+00 0.00e+00
bytes total: 0.00e+00 4.00e+04 0.00e+00 0.00e+00 0.00e+00 0.00e+00
bytes remote: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00
Max memory consumed for GA by this process: 125000 bytes
Memory high water mark
======================
heap memory high water mark = 187780 words
Output file (gzipped) water.log can be downloaded here. |
| Example 2. Single point energy calculation of ferrocene using ECP basis set Ferrocene is an example of an organometallic compound. When modelling heavy atoms, it is common to use effective core potential (ECP) basis sets as normally only the valence electrons are important in chemical reactions. GAMESS-UK contains seven types of ECP basis set with the option of additional contraction for the LANL and CEP bases. In this example, a single point energy calculation is run using the LANL basis set with a double-zeta contraction (keyword ECPDZ). The 1s electrons on the C atoms are also kept frozen by default. |
Input |
ferro.in
title ferrocene zmatrix angstrom Fe X 1 r2 C 2 r3 1 a3 C 2 r4 1 a4 3 t4 C 2 r5 1 a5 3 t5 C 2 r6 1 a6 3 t6 C 2 r7 1 a7 3 t7 H 7 r8 3 a8 2 t8 H 6 r9 5 a9 2 t9 H 5 r10 4 a10 2 t10 H 4 r11 3 a11 2 t11 H 3 r12 4 a12 2 t12 X 1 r13 3 a13 2 t13 C 13 r14 1 a14 3 t14 C 13 r15 1 a15 14 t15 C 13 r16 1 a16 14 t16 C 13 r17 1 a17 14 t17 C 13 r18 1 a18 14 t18 H 18 r19 14 a19 13 t19 H 17 r20 16 a20 13 t20 H 16 r21 15 a21 13 t21 H 15 r22 14 a22 13 t22 H 14 r23 15 a23 13 t23 variables r2 2.120000 r3 1.189725 r4 1.189725 r5 1.189725 r6 1.189725 r7 1.189725 r8 0.950628 r9 0.950628 r10 0.950628 r11 0.950628 r12 0.950628 r13 2.120000 r14 1.189725 r15 1.189725 r16 1.189725 r17 1.189725 r18 1.189725 r19 0.950628 r20 0.950628 r21 0.950628 r22 0.950628 r23 0.950628 a3 91.077405 a4 91.077405 a5 91.077405 a6 91.077405 a7 91.077405 a8 125.994302 a9 125.994302 a10 125.994302 a11 125.994302 a12 125.994302 a13 150.959529 a14 91.077405 a15 91.077405 a16 91.077405 a17 91.077405 a18 91.077405 a19 125.994302 a20 125.994302 a21 125.994302 a22 125.994302 a23 125.994302 t4 -72.000000 t5 -144.000000 t6 144.000000 t7 72.000000 t8 -179.840145 t9 179.840145 t10 179.840145 t11 179.840145 t12 -179.840145 t13 -180.000000 t14 72.000000 t15 -72.000000 t16 -144.000000 t17 144.000000 t18 72.000000 t19 -179.840145 t20 179.840145 t21 179.840145 t22 179.840145 t23 -179.840145 end basis ecpdz Requests the use of a double-zeta contraction of the appropriate library valence-only ECP basis set. pseudo ecp Valence-only electron treatment of the molecular system. fe fe To assign a specific LANL ECP to centres specified in the z-matrix. enter Input file (gzipped) ferro.in can be downloaded here. |
Output |
ferro.out
**********************************
**** GAMESS-UK Input Data Set ****
**********************************
The input is printed at the beginning of each output file.
>>>>> title
>>>>> ferrocene
>>>>> zmatrix angstrom
>>>>> Fe
>>>>> X 1 r2
>>>>> C 2 r3 1 a3
>>>>> C 2 r4 1 a4 3 t4
>>>>> C 2 r5 1 a5 3 t5
>>>>> C 2 r6 1 a6 3 t6
>>>>> C 2 r7 1 a7 3 t7
>>>>> H 7 r8 3 a8 2 t8
>>>>> H 6 r9 5 a9 2 t9
>>>>> H 5 r10 4 a10 2 t10
>>>>> H 4 r11 3 a11 2 t11
>>>>> H 3 r12 4 a12 2 t12
>>>>> X 1 r13 3 a13 2 t13
>>>>> C 13 r14 1 a14 3 t14
>>>>> C 13 r15 1 a15 14 t15
>>>>> C 13 r16 1 a16 14 t16
>>>>> C 13 r17 1 a17 14 t17
>>>>> C 13 r18 1 a18 14 t18
>>>>> H 18 r19 14 a19 13 t19
>>>>> H 17 r20 16 a20 13 t20
>>>>> H 16 r21 15 a21 13 t21
>>>>> H 15 r22 14 a22 13 t22
>>>>> H 14 r23 15 a23 13 t23
>>>>> variables
>>>>> r2 2.120000
>>>>> r3 1.189725
>>>>> r4 1.189725
>>>>> r5 1.189725
>>>>> r6 1.189725
>>>>> r7 1.189725
>>>>> r8 0.950628
>>>>> r9 0.950628
>>>>> r10 0.950628
>>>>> r11 0.950628
>>>>> r12 0.950628
>>>>> r13 2.120000
>>>>> r14 1.189725
>>>>> r15 1.189725
>>>>> r16 1.189725
>>>>> r17 1.189725
>>>>> r18 1.189725
>>>>> r19 0.950628
>>>>> r20 0.950628
>>>>> r21 0.950628
>>>>> r22 0.950628
>>>>> r23 0.950628
>>>>> a3 91.077405
>>>>> a4 91.077405
>>>>> a5 91.077405
>>>>> a6 91.077405
>>>>> a7 91.077405
>>>>> a8 125.994302
>>>>> a9 125.994302
>>>>> a10 125.994302
>>>>> a11 125.994302
>>>>> a12 125.994302
>>>>> a13 150.959529
>>>>> a14 91.077405
>>>>> a15 91.077405
>>>>> a16 91.077405
>>>>> a17 91.077405
>>>>> a18 91.077405
>>>>> a19 125.994302
>>>>> a20 125.994302
>>>>> a21 125.994302
>>>>> a22 125.994302
>>>>> a23 125.994302
>>>>> t4 -72.000000
>>>>> t5 -144.000000
>>>>> t6 144.000000
>>>>> t7 72.000000
>>>>> t8 -179.840145
>>>>> t9 179.840145
>>>>> t10 179.840145
>>>>> t11 179.840145
>>>>> t12 -179.840145
>>>>> t13 -180.000000
>>>>> t14 72.000000
>>>>> t15 -72.000000
>>>>> t16 -144.000000
>>>>> t17 144.000000
>>>>> t18 72.000000
>>>>> t19 -179.840145
>>>>> t20 179.840145
>>>>> t21 179.840145
>>>>> t22 179.840145
>>>>> t23 -179.840145
>>>>> end
>>>>> maxcyc 100
>>>>> basis ecpdz
>>>>> pseudo ecp
>>>>> fe fe
>>>>> enter
>>>>>
>>>>>
****************************************************************
* *
* === G A M E S S - U K === *
* *
* Generalised Atomic and Molecular Electronic Structure System *
* *
* === Compaq Tru64 version 6.3.2 === *
* *
****************************************************************
Hostname : columbus0.rl.ac.uk
GAMESS-UK Executable: /home/columbus_chem/ccwp/gamess6/gamess_6.3_alpha
job name ht3
date Mar 15 2004
time 14:47:21
acct 28084
job time specified 60000 minutes
main store requested 20000000 real*8 words
TCGMSG/GA-Tools parallel implementation - node information:
----------------------------------------------------------
node pid hostname user version
Parallel execution with 4 processors.
root 968177 columbus0.rl ht3 DEC version 6.3.2 0.90
1 967586 columbus0.rl ht3 DEC version 6.3.2 0.92
2 967691 columbus0.rl ht3 DEC version 6.3.2 0.83
3 967880 columbus0.rl ht3 DEC version 6.3.2 0.90
print timings for root node
use parallel diagonaliser for matrices size 200 and above
use parallel diis solver for matrices 200 and above
use parallel mult2 for matrices 200 and above
use parallel orthog. for matrices 200 and above
chunk size based on 40 tasks/SCF cycle
i/o will be routed through node 0
******************************************************************************************
* *
* ferrocene *
* *
******************************************************************************************
--------------------------------------------------------------------------------------------------------
*****************
symbolic z-matrix
*****************
------------------------------------------------------------------------
input z-matrix
------------------------------------------------------------------------
fe
x 1 r2
c 2 r3 1 a3
c 2 r4 1 a4 3 t4
c 2 r5 1 a5 3 t5
c 2 r6 1 a6 3 t6
c 2 r7 1 a7 3 t7
h 7 r8 3 a8 2 t8
h 6 r9 5 a9 2 t9
h 5 r10 4 a10 2 t10
h 4 r11 3 a11 2 t11
h 3 r12 4 a12 2 t12
x 1 r13 3 a13 2 t13
c 13 r14 1 a14 3 t14
c 13 r15 1 a15 14 t15
c 13 r16 1 a16 14 t16
c 13 r17 1 a17 14 t17
c 13 r18 1 a18 14 t18
h 18 r19 14 a19 13 t19
h 17 r20 16 a20 13 t20
h 16 r21 15 a21 13 t21
h 15 r22 14 a22 13 t22
h 14 r23 15 a23 13 t23
========================================================================
name input type hessian minima
value -1- -2-
r2 2.120000 0 0.000000 2.120000 2.120000
r3 1.189725 0 0.000000 1.189725 1.189725
r4 1.189725 0 0.000000 1.189725 1.189725
r5 1.189725 0 0.000000 1.189725 1.189725
r6 1.189725 0 0.000000 1.189725 1.189725
r7 1.189725 0 0.000000 1.189725 1.189725
r8 0.950628 0 0.000000 0.950628 0.950628
r9 0.950628 0 0.000000 0.950628 0.950628
r10 0.950628 0 0.000000 0.950628 0.950628
r11 0.950628 0 0.000000 0.950628 0.950628
r12 0.950628 0 0.000000 0.950628 0.950628
r13 2.120000 0 0.000000 2.120000 2.120000
r14 1.189725 0 0.000000 1.189725 1.189725
r15 1.189725 0 0.000000 1.189725 1.189725
r16 1.189725 0 0.000000 1.189725 1.189725
r17 1.189725 0 0.000000 1.189725 1.189725
r18 1.189725 0 0.000000 1.189725 1.189725
r19 0.950628 0 0.000000 0.950628 0.950628
r20 0.950628 0 0.000000 0.950628 0.950628
r21 0.950628 0 0.000000 0.950628 0.950628
r22 0.950628 0 0.000000 0.950628 0.950628
r23 0.950628 0 0.000000 0.950628 0.950628
a3 91.077405 0 0.000000 91.077405 91.077405
a4 91.077405 0 0.000000 91.077405 91.077405
a5 91.077405 0 0.000000 91.077405 91.077405
a6 91.077405 0 0.000000 91.077405 91.077405
a7 91.077405 0 0.000000 91.077405 91.077405
a8 125.994302 0 0.000000 125.994302 125.994302
a9 125.994302 0 0.000000 125.994302 125.994302
a10 125.994302 0 0.000000 125.994302 125.994302
a11 125.994302 0 0.000000 125.994302 125.994302
a12 125.994302 0 0.000000 125.994302 125.994302
a13 150.959529 0 0.000000 150.959529 150.959529
a14 91.077405 0 0.000000 91.077405 91.077405
a15 91.077405 0 0.000000 91.077405 91.077405
a16 91.077405 0 0.000000 91.077405 91.077405
a17 91.077405 0 0.000000 91.077405 91.077405
a18 91.077405 0 0.000000 91.077405 91.077405
a19 125.994302 0 0.000000 125.994302 125.994302
a20 125.994302 0 0.000000 125.994302 125.994302
a21 125.994302 0 0.000000 125.994302 125.994302
a22 125.994302 0 0.000000 125.994302 125.994302
a23 125.994302 0 0.000000 125.994302 125.994302
t4 -72.000000 0 0.000000 -72.000000 -72.000000
t5 -144.000000 0 0.000000 -144.000000 -144.000000
t6 144.000000 0 0.000000 144.000000 144.000000
t7 72.000000 0 0.000000 72.000000 72.000000
t8 -179.840145 0 0.000000 -179.840145 -179.840145
t9 179.840145 0 0.000000 179.840145 179.840145
t10 179.840145 0 0.000000 179.840145 179.840145
t11 179.840145 0 0.000000 179.840145 179.840145
t12 -179.840145 0 0.000000 -179.840145 -179.840145
t13 -180.000000 0 0.000000 -180.000000 -180.000000
t14 72.000000 0 0.000000 72.000000 72.000000
t15 -72.000000 0 0.000000 -72.000000 -72.000000
t16 -144.000000 0 0.000000 -144.000000 -144.000000
t17 144.000000 0 0.000000 144.000000 144.000000
t18 72.000000 0 0.000000 72.000000 72.000000
t19 -179.840145 0 0.000000 -179.840145 -179.840145
t20 179.840145 0 0.000000 179.840145 179.840145
t21 179.840145 0 0.000000 179.840145 179.840145
t22 179.840145 0 0.000000 179.840145 179.840145
t23 -179.840145 0 0.000000 -179.840145 -179.840145
========================================================================
z-matrix (angstroms and degrees)
cd cent atom n1 length n2 alpha n3 beta j
------------------------------------------------------------------------
1 1 fe
2 x 1 2.120000 ( 1)
3 2 c 2 1.189725 ( 2) 1 91.077 ( 23)
4 3 c 2 1.189725 ( 3) 1 91.077 ( 24) 3 -72.000 ( 44) 0
5 4 c 2 1.189725 ( 4) 1 91.077 ( 25) 3 -144.000 ( 45) 0
6 5 c 2 1.189725 ( 5) 1 91.077 ( 26) 3 144.000 ( 46) 0
7 6 c 2 1.189725 ( 6) 1 91.077 ( 27) 3 72.000 ( 47) 0
8 7 h 7 0.950628 ( 7) 3 125.994 ( 28) 2 -179.840 ( 48) 0
9 8 h 6 0.950628 ( 8) 5 125.994 ( 29) 2 179.840 ( 49) 0
10 9 h 5 0.950628 ( 9) 4 125.994 ( 30) 2 179.840 ( 50) 0
11 10 h 4 0.950628 ( 10) 3 125.994 ( 31) 2 179.840 ( 51) 0
12 11 h 3 0.950628 ( 11) 4 125.994 ( 32) 2 -179.840 ( 52) 0
13 x 1 2.120000 ( 12) 3 150.960 ( 33) 2 -180.000 ( 53) 0
14 12 c 13 1.189725 ( 13) 1 91.077 ( 34) 3 72.000 ( 54) 0
15 13 c 13 1.189725 ( 14) 1 91.077 ( 35) 14 -72.000 ( 55) 0
16 14 c 13 1.189725 ( 15) 1 91.077 ( 36) 14 -144.000 ( 56) 0
17 15 c 13 1.189725 ( 16) 1 91.077 ( 37) 14 144.000 ( 57) 0
18 16 c 13 1.189725 ( 17) 1 91.077 ( 38) 14 72.000 ( 58) 0
19 17 h 18 0.950628 ( 18) 14 125.994 ( 39) 13 -179.840 ( 59) 0
20 18 h 17 0.950628 ( 19) 16 125.994 ( 40) 13 179.840 ( 60) 0
21 19 h 16 0.950628 ( 20) 15 125.994 ( 41) 13 179.840 ( 61) 0
22 20 h 15 0.950628 ( 21) 14 125.994 ( 42) 13 179.840 ( 62) 0
23 21 h 14 0.950628 ( 22) 15 125.994 ( 43) 13 -179.840 ( 63) 0
========================================================================
coordinates (a.u.) - prior to orientation
------------------------------------------------------------------------
atom x y z
1 fe 0.000000 0.000000 0.000000
2 c 2.247857 0.000000 4.048493
3 c 0.694626 -2.137839 4.048493
4 c -1.818554 -1.321257 4.048493
5 c -1.818554 1.321257 4.048493
6 c 0.694626 2.137839 4.048493
7 h 1.249676 3.846108 4.078217
8 h -3.271695 2.377025 4.078217
9 h -3.271695 -2.377025 4.078217
10 h 1.249676 -3.846108 4.078217
11 h 4.044037 0.000000 4.078217
12 c 0.694626 -2.137839 -4.048493
13 c 2.247856 0.000000 -4.048494
14 c 0.694626 2.137839 -4.048493
15 c -1.818555 1.321257 -4.048493
16 c -1.818555 -1.321257 -4.048493
17 h -3.271695 -2.377025 -4.078217
18 h -3.271695 2.377025 -4.078217
19 h 1.249676 3.846108 -4.078217
20 h 4.044037 0.000000 -4.078217
21 h 1.249676 -3.846108 -4.078217
------------------------------------------------------------------------
---------------------
this is a startup job
---------------------
dump file on ed3 starting at block 1
scratch file on ed7 starting at block 1
--------------------------------------------------------------------------------------------------------
******************
molecular symmetry
******************
Symmetry D5h determined.
molecular point group dnh
order of principal axis 5
symmetry points :
point 1 : 0.0000000 0.0000000 0.0000000
point 2 : 0.0000000 0.0000000 1.0000000
point 3 : 0.0000000 1.0000000 0.0000000
directional parameter - parallel
--------------------------------------------------------------------------------------------------------
******************
molecular geometry
******************
ECPDZ basis set used as requested.
****************************************
* basis selected is ecpdz *
****************************************
*******************************************************************************
* *
* atom atomic coordinates number of *
* charge x y z shells *
* *
*******************************************************************************
* *
* *
* fe 26.0 0.0000000 0.0000000 0.0000000 6 *
* s s p *
* p d d *
* *
* *
* c 6.0 -2.1378390 0.6946260 4.0484934 2 *
* l l *
* *
* *
* c 6.0 -1.3212571 -1.8185545 4.0484934 2 *
* l l *
* *
* *
* c 6.0 1.3212572 -1.8185544 4.0484934 2 *
* l l *
* *
* *
* c 6.0 2.1378389 0.6946260 4.0484934 2 *
* l l *
* *
* *
* c 6.0 0.0000000 2.2478569 -4.0484934 2 *
* l l *
* *
* *
* c 6.0 -2.1378390 0.6946260 -4.0484934 2 *
* l l *
* *
* *
* c 6.0 -1.3212571 -1.8185545 -4.0484934 2 *
* l l *
* *
* *
* c 6.0 1.3212572 -1.8185544 -4.0484934 2 *
* l l *
* *
* *
* c 6.0 2.1378389 0.6946260 -4.0484934 2 *
* l l *
* *
* *
* c 6.0 0.0000000 2.2478569 4.0484934 2 *
* l l *
* *
* *
* h 1.0 -2.3770255 -3.2716949 4.0782170 2 *
* s s *
* *
* *
* h 1.0 2.3770255 -3.2716950 4.0782170 2 *
* s s *
* *
* *
* h 1.0 3.8461081 1.2496762 4.0782170 2 *
* s s *
* *
* *
* h 1.0 0.0000000 4.0440373 4.0782170 2 *
* s s *
* *
* *
* h 1.0 -3.8461080 1.2496763 -4.0782170 2 *
* s s *
* *
* *
* h 1.0 -2.3770255 -3.2716949 -4.0782170 2 *
* s s *
* *
* *
* h 1.0 2.3770255 -3.2716950 -4.0782170 2 *
* s s *
* *
* *
* h 1.0 3.8461081 1.2496762 -4.0782170 2 *
* s s *
* *
* *
* h 1.0 0.0000000 4.0440373 -4.0782170 2 *
* s s *
* *
* *
* h 1.0 -3.8461080 1.2496763 4.0782170 2 *
* s s *
* *
*******************************************************************************
*******************
molecular basis set
*******************
==============================
contracted primitive functions
==============================
atom shell type prim exponents contraction coefficients
=================================================================================================================
fe
1 s 1 0.573600 -0.215388 ( -0.458515 )
1 s 2 0.102100 0.155649 ( 1.209112 )
2 s 3 0.036260 0.059222 ( 1.000000 )
3 p 4 0.074000 0.055015 ( 1.000000 )
4 p 5 0.022000 0.012077 ( 1.000000 )
5 d 6 37.080000 29.009592 ( 0.031633 )
5 d 7 10.100000 16.613951 ( 0.176401 )
5 d 8 3.220000 5.767876 ( 0.452750 )
5 d 9 0.962800 0.901498 ( 0.585284 )
6 d 10 0.226200 0.122116 ( 1.000000 )
c
25 l 11 4.286000 -0.427825 ( -0.147220 ) 1.135964 ( 0.102570 )
25 l 12 1.046000 0.081985 ( 0.081250 ) 0.626666 ( 0.329870 )
25 l 13 0.344700 0.313181 ( 0.713600 ) 0.228684 ( 0.482120 )
26 l 14 0.112800 0.138721 ( 0.315210 ) 0.093181 ( 0.315930 )
h
45 s 15 19.238400 0.214922 ( 0.032828 )
45 s 16 2.898720 0.366067 ( 0.231204 )
45 s 17 0.653472 0.423324 ( 0.817226 )
46 s 18 0.163064 0.182885 ( 1.000000 )
=================================================================================================================
total number of shells 46
total number of basis functions 120
number of electrons 96
charge of molecule 0
state multiplicity 1
number of occupied orbitals (alpha) 48
number of occupied orbitals (beta ) 48
total number of atoms 21
******************************************************
* EFFECTIVE CORE POTENTIALS *
******************************************************
ECP LANL applied to Fe.
*** ECP operator (internal library: lanl ) # 1 ***
*** for atoms ...
1-fe
with effective core charge 8.0 and lmax 3
term l+1 1 -18.00000000 305.99082670
2 -111.56583070 57.54018090
2 -28.40117580 12.87872080
2 -10.16694090 3.36717450
2 -1.06318870 1.07786320
term |s><s| 0 3.00000000 16.85582070
1 17.43131690 4.41417160
2 29.41178580 0.93900460
2 -16.85632820 0.82947940
term |p><p| 0 5.00000000 28.74944050
1 18.15337430 13.50083130
2 54.02961570 14.09368600
2 48.79577990 4.14394770
2 6.21439680 0.79487710
term |d><d| 2 0.27388680 3.41566120
2 -0.39478960 0.56231510
Effective total no. of electrons = 78
Effective no. of occupied orbitals (alpha) = 39
Effective no. of occupied orbitals (beta) = 39
******************************************************
****************************************************
* JOB OPTIONS in EFFECT *
****************************************************
* RUN TYPE scf *
* SCF TYPE rhf *
* Molecular orbital starting point atoms *
* Route a-vectors to section 1 *
****************************************************
******************************************************
* SCF CONVERGENCE CONTROLS in EFFECT *
******************************************************
* Wavefunction convergence 1.0e-5 *
* Level shifting *
* Level shifter = 3.000 to cycle 5 then 3.000 *
* Commence diis treatment at threshold of 0.10000 *
* Finish diis when residuum less than 0.100000E-09 *
******************************************************
2-electron ao integral files
----------------------------
ddnames ed2
starting blocks 1
terminal blocks 0
****************************************************
* 2-electron integral options *
****************************************************
* prefactor tolerance for integrals 1.0e-20 *
* integral cutoff 1.0e- 9 *
* starting shells 1 1 1 1 *
* generate integrals in p-supermatrix form *
* apply schwarz inequality screening *
****************************************************
--------------------------------------------------------------------------------------------------------
===============================
bond lengths in bohr (angstrom)
===============================
1--2 4.6306759 1--3 4.6306759 1--4 4.6306759 1--5 4.6306759 1--6 4.6306759 2--3 2.6425143 2-21 1.7964263
(2.4504483) (2.4504483) (2.4504483) (2.4504483) (2.4504483) (1.3983584) (0.9506280)
3--4 2.6425143 3-12 1.7964263 4--5 2.6425143 4-13 1.7964263 5-14 1.7964263 6-20 1.7964263 7-16 1.7964263
(1.3983584) (0.9506280) (1.3983584) (0.9506280) (0.9506280) (0.9506280) (0.9506280)
11-15 1.7964263
(0.9506280)
===========
bond angles
===========
1--2--3 73.421601 1--2-21 119.988536 1--3--2 73.421601 1--3--4 73.421601 1--3-12 119.988536 1--4--3 73.421601
1--4--5 73.421601 1--4-13 119.988536 1--5--4 73.421601 1--5-14 119.988536 1--6-20 119.988536 2--1--3 33.156799
2--1--4 54.989700 2--1--5 54.989700 2--1--6 133.752420 2--3--4 108.000000 2--3-12 125.994298 3--1--4 33.156799
3--1--5 54.989700 3--1--6 162.745531 3--2-21 125.994305 3--4--5 108.000000 3--4-13 125.994298 4--1--5 33.156799
4--1--6 162.745531 4--3-12 125.994305 4--5-14 125.994298 5--1--6 133.752420 5--4-13 125.994305
===============
dihedral angles
===============
3--1--2-21 122.423693 4--1--2--3 37.189036 4--1--2-21 159.612729 5--1--2--3 77.963586 5--1--2-21 -159.612720
6--1--2--3 -162.150982 6--1--2-21 -39.727289 2--1--3--4 115.152622 2--1--3-12 -122.423685 4--1--3--2 -115.152622
4--1--3-12 122.423693 5--1--3--2 -77.963586 5--1--3--4 37.189036 5--1--3-12 159.612729 6--1--3--2 48.281937
6--1--3--4 163.434559 6--1--3-12 -74.141748 2--1--4--3 -37.189036 2--1--4--5 77.963586 2--1--4-13 -159.612720
3--1--4--5 115.152622 3--1--4-13 -122.423685 5--1--4--3 -115.152622 5--1--4-13 122.423693 6--1--4--3 -163.434559
6--1--4--5 -48.281937 6--1--4-13 74.141756 2--1--5--4 -77.963586 2--1--5-14 159.612729 3--1--5--4 -37.189036
3--1--5-14 -159.612720 4--1--5-14 -122.423685 6--1--5--4 162.150982 6--1--5-14 39.727297 2--1--6-20 -39.727297
3--1--6-20 -74.141756 4--1--6-20 74.141748 5--1--6-20 39.727289 1--2--3--4 -65.810723 1--2--3-12 115.361085
21--2--3--1 -115.361085 21--2--3--4 178.828192 21--2--3-12 0.000000 1--3--4--5 -65.810723 1--3--4-13 115.361085
2--3--4--1 65.810723 2--3--4--5 0.000000 2--3--4-13 -178.828192 12--3--4--1 -115.361085 12--3--4--5 178.828192
12--3--4-13 0.000000 1--4--5-14 115.361085 3--4--5--1 65.810723 3--4--5-14 -178.828192 13--4--5--1 -115.361085
13--4--5-14 0.000000
*****************
vector generation
*****************
point group used for symmetry adaption: C2v
==============================
irrep no. of symmetry adapted
basis functions
==============================
1 38
2 26
3 32
4 24
==============================
initial guess orbitals generated by superposition of atomic densities
***** total atomic energy -156.26188040 ***
--------------------------------------------------------------------------------------------------------
p: set chunk size 6
********************
2-electron integrals
********************
integrals are in a supermatrix form
generate -p- supermatrix only
number of integrals per block = 340
commence 2-electron integral evaluation at 21.55 seconds
schwarz inequality overhead: 7240 integrals, t= 0.03 seconds
schwarz inequality test skipped 1581 integral blocks
schwarz inequality test skipped 0 integral blocks
end of 2-electron integral evaluation at 21.67 seconds
--------------------------------------------------------------------------------------------------------
********************************
closed-shell rhf scf calculation
********************************
----- nuclear energy ----- = 563.711341334252
use symmetry adapted jacobi diagonalisation
convergence data
================
minimise dump and scratchfile i/o
maximum number of iterations = 100
method of convergence = 5
convergence criterion =1.0e- 5
punch out option = 0
=======================================================================================================
cycle total electronic e conv. tester virtual damping diis
energy energy shift
=======================================================================================================
1 1 -157.42974705 -721.14108838 -721.14108838 0.37036794 3.000 1.000 0.000000000
2 2 -166.57648194 -730.28782328 -9.14673490 0.28105575 3.000 1.000 0.000000000
3 3 -167.76270783 -731.47404917 -1.18622589 0.58862728 3.000 0.000 0.000000000
4 4 -172.09224512 -735.80358646 -4.32953729 0.55277473 3.000 0.000 0.000000000
5 5 -173.60006188 -737.31140322 -1.50781676 0.20596287 3.000 0.000 0.000000000
6 6 -173.90587358 -737.61721491 -0.30581169 0.10520704 3.000 0.000 0.000000000
7 7 -174.03469703 -737.74603836 -0.12882345 0.10306250 3.000 0.000 0.000000000
8 8 -174.13597640 -737.84731773 -0.10127937 0.10168341 3.000 0.000 0.000000000
9 9 -174.22049784 -737.93183917 -0.08452144 0.09908390 3.000 0.000 0.000000000
10 10 -174.29617380 -738.00751513 -0.07567596 0.09414326 3.000 0.000 0.000000000
11 11 -174.36903876 -738.08038010 -0.07286496 0.08750707 3.000 0.000 0.000000000
12 0 -174.43635409 -738.14769542 -0.06731533 0.07978915 0.000 0.000 0.047301776
13 1 -161.71361776 -725.42495909 12.72273633 0.28271948 3.000 0.000 0.000000000
14 2 -167.89632890 -731.60767024 -6.18271115 0.75647749 3.000 0.000 0.000000000
15 3 -174.37058885 -738.08193018 -6.47425995 0.46744681 3.000 0.000 0.000000000
16 4 -175.32430050 -739.03564183 -0.95371165 0.16329269 3.000 0.000 0.000000000
17 5 -175.47345184 -739.18479317 -0.14915134 0.11017590 3.000 0.000 0.000000000
18 6 -175.44876556 -739.16010690 0.02468627 0.08318646 3.000 0.000 0.000000000
19 7 -175.41857480 -739.12991613 0.03019077 0.06529700 3.000 0.000 0.000000000
20 8 -175.40443857 -739.11577991 0.01413622 0.05485302 3.000 0.000 0.000000000
21 0 -175.39799376 -739.10933510 0.00644481 0.04709236 0.000 0.000 0.006275588
22 1 -175.42155470 -739.13289604 -0.02356094 0.05992490 3.000 0.000 0.004090640
23 2 -175.45895677 -739.17029811 -0.03740207 0.02350827 3.000 0.000 0.000000000
24 3 -175.47165246 -739.18299380 -0.01269569 0.02306614 3.000 0.000 0.000000000
25 4 -175.46335712 -739.17469845 0.00829535 0.02117767 3.000 0.000 0.000000000
26 0 -175.45109975 -739.16244108 0.01225737 0.01787357 0.000 0.000 0.000572666
27 1 -175.47000003 -739.18134136 -0.01890028 0.01455206 0.000 0.000 0.000438973
28 2 -175.42143972 -739.13278106 0.04856031 0.05626706 3.000 0.000 0.000430471
29 3 -175.42916045 -739.14050178 -0.00772073 0.02619574 3.000 0.000 0.000000000
30 4 -175.43727014 -739.14861147 -0.00810969 0.01826905 3.000 0.000 0.000000000
31 5 -175.44201282 -739.15335416 -0.00474268 0.01074262 3.000 0.000 0.000000000
32 0 -175.42706627 -739.13840761 0.01494655 0.00728803 0.000 0.000 0.000111346
33 1 -175.43696269 -739.14830402 -0.00989641 0.01176985 3.000 0.000 0.000097278
34 2 -175.44064322 -739.15198455 -0.00368053 0.01026911 3.000 0.000 0.000000000
35 3 -175.44215370 -739.15349503 -0.00151048 0.00803218 3.000 0.000 0.000000000
36 4 -175.44436965 -739.15571098 -0.00221595 0.00691280 3.000 0.000 0.000000000
37 0 -175.44534417 -739.15668551 -0.00097452 0.00549871 0.000 0.000 0.000012199
38 1 -175.44725391 -739.15859524 -0.00190973 0.00096924 0.000 0.000 0.000009432
39 2 -175.44729465 -739.15863599 -0.00004075 0.00041788 0.000 0.000 0.000001937
40 3 -175.44731033 -739.15865166 -0.00001567 0.00033087 0.000 0.000 0.000000341
41 4 -175.44731856 -739.15865989 -0.00000823 0.00011279 0.000 0.000 0.000000023
42 5 -175.44731948 -739.15866081 -0.00000092 0.00002448 0.000 0.000 0.000000001
43 6 -175.44731942 -739.15866075 0.00000006 0.00000875 0.000 0.000 0.000000000
----------------
energy converged
----------------
--------------
final energies after 43 cycles at 30.97 seconds
--------------
electronic energy -739.1586607508
nuclear energy 563.7113413343
total energy -175.4473194165 SCF energy.
convergence on density 0.0003949969
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
CONVERGENCE / TESTER ANALYSIS From DIIS
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Iter. Tester (domo/vmo) Tester (domo/vmo)
1 0.3703679 ( 10 95) (*) 0.3703679 ( 10 95)
2 0.2810558 ( 15 52) (*) 0.2810558 ( 15 52)
3 0.5886273 ( 25 93) (*) 0.5886273 ( 25 93)
4 0.5527747 ( 35 116) (*) 0.5527747 ( 35 116)
5 0.2059629 ( 35 116) (*) 0.2059629 ( 35 116)
6 0.1052070 ( 35 69) (*) 0.1052070 ( 35 69)
7 0.1030625 ( 35 69) (*) 0.1030625 ( 35 69)
8 0.1016834 ( 35 69) (*) 0.1016834 ( 35 69)
9 0.0990839 ( 35 69) (*) 0.0990839 ( 35 69)
10 0.0941433 ( 35 69) (*) 0.0941433 ( 35 69)
11 0.0875071 ( 35 69) (*) 0.0875071 ( 35 69)
12 0.0695920 ( 35 69) 0.0797892 ( 35 69) (*)
13 0.2827195 ( 37 47) (*) 0.2827195 ( 37 47)
14 0.7564775 ( 11 43) (*) 0.7564775 ( 11 43)
15 0.4674468 ( 35 68) (*) 0.4674468 ( 35 68)
16 0.1632927 ( 35 108) (*) 0.1632927 ( 35 108)
17 0.1101759 ( 36 50) (*) 0.1101759 ( 36 50)
18 0.0831865 ( 39 48) (*) 0.0831865 ( 39 48)
19 0.0652970 ( 39 46) (*) 0.0652970 ( 39 46)
20 0.0548530 ( 39 46) (*) 0.0548530 ( 39 46)
21 0.0809846 ( 30 40) 0.0470924 ( 39 46) (*)
22 0.0599249 ( 39 108) (*) 0.0599249 ( 39 108)
23 0.0235083 ( 9 105) (*) 0.0235083 ( 9 105)
24 0.0230661 ( 39 107) (*) 0.0230661 ( 39 107)
25 0.0211777 ( 39 107) (*) 0.0211777 ( 39 107)
26 0.0177008 ( 39 107) 0.0178736 ( 39 107) (*)
27 0.0036956 ( 1 101) 0.0145521 ( 10 105) (*)
28 0.0562671 ( 38 107) (*) 0.0562671 ( 38 107)
29 0.0261957 ( 38 104) (*) 0.0261957 ( 38 104)
30 0.0182691 ( 38 104) (*) 0.0182691 ( 38 104)
31 0.0107426 ( 38 104) (*) 0.0107426 ( 38 104)
32 0.0041236 ( 39 107) 0.0072880 ( 9 102) (*)
33 0.0117699 ( 39 108) (*) 0.0117699 ( 39 108)
34 0.0102691 ( 38 108) (*) 0.0102691 ( 38 108)
35 0.0080322 ( 39 107) (*) 0.0080322 ( 39 107)
36 0.0069128 ( 39 107) (*) 0.0069128 ( 39 107)
37 0.0060688 ( 39 107) 0.0054987 ( 39 107) (*)
38 0.0013512 ( 39 108) 0.0009692 ( 39 108) (*)
39 0.0006576 ( 39 43) 0.0004179 ( 29 106) (*)
40 0.0006975 ( 39 43) 0.0003309 ( 29 106) (*)
41 0.0002010 ( 39 43) 0.0001128 ( 35 87) (*)
42 0.0000247 ( 10 41) 0.0000245 ( 10 105) (*)
43 0.0000155 ( 29 106) 0.0000088 ( 27 101) (*)
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Molecular orbitals information.
========================================================
m.o. irrep orbital orbital orbital
energy (a.u.) energy (e.v.) occupancy
========================================================
1 3 -1.91037567 -51.9845 2.0000
2 1 -1.88442958 -51.2784 2.0000
3 3 -1.71803653 -46.7506 2.0000
4 4 -1.71803653 -46.7506 2.0000
5 1 -1.68747242 -45.9189 2.0000
6 2 -1.68747242 -45.9189 2.0000
7 2 -1.33604871 -36.3561 2.0000
8 1 -1.33604871 -36.3561 2.0000
9 4 -1.33110179 -36.2215 2.0000
10 3 -1.33110179 -36.2215 2.0000
11 3 -1.08439345 -29.5081 2.0000
12 1 -1.07805678 -29.3357 2.0000
13 2 -0.94329891 -25.6687 2.0000
14 1 -0.94329891 -25.6687 2.0000
15 4 -0.94246432 -25.6460 2.0000
16 3 -0.94246432 -25.6460 2.0000
17 2 -0.92742952 -25.2369 2.0000
18 1 -0.92742952 -25.2369 2.0000
19 4 -0.92616576 -25.2025 2.0000
20 3 -0.92616576 -25.2025 2.0000
21 1 -0.88000635 -23.9464 2.0000
22 3 -0.87165278 -23.7191 2.0000
23 4 -0.76408498 -20.7920 2.0000
24 3 -0.76408498 -20.7920 2.0000
25 2 -0.75125275 -20.4428 2.0000
26 1 -0.75125275 -20.4428 2.0000
27 3 -0.64860304 -17.6496 2.0000
28 4 -0.64860304 -17.6496 2.0000
29 1 -0.60426556 -16.4431 2.0000
30 2 -0.55096389 -14.9926 2.0000
31 1 -0.55096389 -14.9926 2.0000
32 4 -0.54798708 -14.9116 2.0000
33 3 -0.54798708 -14.9116 2.0000
34 3 -0.31853372 -8.6678 2.0000
35 4 -0.31853372 -8.6678 2.0000
36 1 -0.30786308 -8.3775 2.0000
37 2 -0.30786308 -8.3775 2.0000
38 2 -0.23250670 -6.3269 2.0000
39 1 -0.23250670 -6.3269 2.0000
40 4 -0.10965806 -2.9840 0.0000
41 3 -0.10965806 -2.9840 0.0000
42 2 -0.04127581 -1.1232 0.0000
43 1 -0.04127581 -1.1232 0.0000
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46 2 0.02091715 0.5692 0.0000
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48 2 0.10183681 2.7711 0.0000
49 4 0.10229955 2.7837 0.0000
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51 1 0.14183819 3.8597 0.0000
52 2 0.14183819 3.8597 0.0000
53 3 0.15517492 4.2226 0.0000
54 4 0.15517492 4.2226 0.0000
55 2 0.21220483 5.7744 0.0000
56 1 0.21220483 5.7744 0.0000
57 1 0.24530420 6.6751 0.0000
58 2 0.24530420 6.6751 0.0000
59 4 0.25263930 6.8747 0.0000
60 3 0.25263930 6.8747 0.0000
61 3 0.26017482 7.0798 0.0000
62 1 0.32050968 8.7216 0.0000
63 1 0.32197302 8.7614 0.0000
64 2 0.32197302 8.7614 0.0000
65 3 0.33156811 9.0225 0.0000
66 4 0.35578993 9.6816 0.0000
67 3 0.35578993 9.6816 0.0000
68 1 0.35659203 9.7035 0.0000
69 2 0.37790601 10.2834 0.0000
70 1 0.37790601 10.2834 0.0000
71 4 0.39115433 10.6440 0.0000
72 3 0.39115433 10.6440 0.0000
73 1 0.40271292 10.9585 0.0000
74 2 0.40271292 10.9585 0.0000
75 3 0.43684824 11.8874 0.0000
76 4 0.43684824 11.8874 0.0000
77 3 0.44443734 12.0939 0.0000
78 3 0.47829411 13.0152 0.0000
79 4 0.47829411 13.0152 0.0000
80 2 0.47965571 13.0522 0.0000
81 1 0.47965571 13.0522 0.0000
82 1 0.53281721 14.4988 0.0000
83 2 0.53281721 14.4988 0.0000
84 3 0.54950734 14.9530 0.0000
85 1 0.55620509 15.1353 0.0000
86 2 0.57561530 15.6634 0.0000
87 3 0.57574680 15.6670 0.0000
88 4 0.57574680 15.6670 0.0000
89 4 0.59632680 16.2270 0.0000
90 3 0.64733562 17.6151 0.0000
91 4 0.64733562 17.6151 0.0000
92 1 0.72577351 19.7495 0.0000
93 2 0.74483358 20.2682 0.0000
94 1 0.74483358 20.2682 0.0000
95 2 0.80861961 22.0039 0.0000
96 1 0.80861961 22.0039 0.0000
97 4 0.85751391 23.3344 0.0000
98 3 0.85751391 23.3344 0.0000
99 1 0.86988203 23.6709 0.0000
100 2 0.86988203 23.6709 0.0000
101 3 0.93316133 25.3929 0.0000
102 4 0.93316133 25.3929 0.0000
103 3 0.93643371 25.4819 0.0000
104 4 0.96007893 26.1253 0.0000
105 3 0.96007893 26.1253 0.0000
106 1 0.96316013 26.2092 0.0000
107 2 1.00558799 27.3637 0.0000
108 1 1.00558799 27.3637 0.0000
109 1 1.30368427 35.4754 0.0000
110 3 1.36234697 37.0717 0.0000
111 3 1.41186502 38.4192 0.0000
112 4 1.41186502 38.4192 0.0000
113 1 1.48148582 40.3137 0.0000
114 2 1.48148582 40.3137 0.0000
115 2 1.48492121 40.4072 0.0000
116 1 1.48492121 40.4072 0.0000
117 3 1.55637938 42.3517 0.0000
118 4 1.55637938 42.3517 0.0000
119 1 5.04038171 137.1571 0.0000
120 1 12.03209632 327.4132 0.0000
========================================================
======================================================================================
SYMMETRY ASSIGNMENT
======================================================================================
E level m.o. symmetry orbital orbital degeneracy occupancy
energy (a.u.) energy (e.v)
======================================================================================
1 1 - 1 1 a2" -1.91037567 -51.9845 1 2.000000
2 2 - 2 1 a1' -1.88442958 -51.2784 1 2.000000
3 3 - 4 1 e1" -1.71803653 -46.7506 2 4.000000
4 5 - 6 1 e1' -1.68747242 -45.9189 2 4.000000
5 7 - 8 1 e2' -1.33604871 -36.3561 2 4.000000
6 9 - 10 1 e2" -1.33110179 -36.2215 2 4.000000
7 11 - 11 2 a2" -1.08439345 -29.5081 1 2.000000
8 12 - 12 2 a1' -1.07805678 -29.3357 1 2.000000
9 13 - 14 2 e2' -0.94329891 -25.6687 2 4.000000
10 15 - 16 2 e2" -0.94246432 -25.6460 2 4.000000
11 17 - 18 2 e1' -0.92742952 -25.2369 2 4.000000
12 19 - 20 2 e1" -0.92616576 -25.2025 2 4.000000
13 21 - 21 3 a1' -0.88000635 -23.9464 1 2.000000
14 22 - 22 3 a2" -0.87165278 -23.7191 1 2.000000
15 23 - 24 3 e1" -0.76408498 -20.7920 2 4.000000
16 25 - 26 3 e1' -0.75125275 -20.4428 2 4.000000
17 27 - 28 4 e1" -0.64860304 -17.6496 2 4.000000
18 29 - 29 4 a1' -0.60426556 -16.4431 1 2.000000
19 30 - 31 3 e2' -0.55096389 -14.9926 2 4.000000
20 32 - 33 3 e2" -0.54798708 -14.9116 2 4.000000
21 34 - 35 5 e1" -0.31853372 -8.6678 2 4.000000
22 36 - 37 4 e1' -0.30786308 -8.3775 2 4.000000
23 38 - 39 4 e2' -0.23250670 -6.3269 2 4.000000
24 40 - 41 4 e2" -0.10965806 -2.9840 2 0.000000
25 42 - 43 5 e2' -0.04127581 -1.1232 2 0.000000
26 44 - 44 5 a1' 0.00777926 0.2117 1 0.000000
27 45 - 46 5 e1' 0.02091715 0.5692 2 0.000000
28 47 - 47 4 a2" 0.05359398 1.4584 1 0.000000
29 48 - 48 1 a2' 0.10183681 2.7711 1 0.000000
30 49 - 49 1 a1" 0.10229955 2.7837 1 0.000000
31 50 - 50 6 a1' 0.13006994 3.5394 1 0.000000
32 51 - 52 6 e1' 0.14183819 3.8597 2 0.000000
33 53 - 54 6 e1" 0.15517492 4.2226 2 0.000000
34 55 - 56 6 e2' 0.21220483 5.7744 2 0.000000
35 57 - 58 7 e1' 0.24530420 6.6751 2 0.000000
36 59 - 60 5 e2" 0.25263930 6.8747 2 0.000000
37 61 - 61 5 a2" 0.26017482 7.0798 1 0.000000
38 62 - 62 7 a1' 0.32050968 8.7216 1 0.000000
39 63 - 64 7 e2' 0.32197302 8.7614 2 0.000000
40 65 - 65 6 a2" 0.33156811 9.0225 1 0.000000
41 66 - 67 6 e2" 0.35578993 9.6816 2 0.000000
42 68 - 68 8 a1' 0.35659203 9.7035 1 0.000000
43 69 - 70 8 e2' 0.37790601 10.2834 2 0.000000
44 71 - 72 7 e1" 0.39115433 10.6440 2 0.000000
45 73 - 74 8 e1' 0.40271292 10.9585 2 0.000000
46 75 - 76 8 e1" 0.43684824 11.8874 2 0.000000
47 77 - 77 7 a2" 0.44443734 12.0939 1 0.000000
48 78 - 79 7 e2" 0.47829411 13.0152 2 0.000000
49 80 - 81 9 e1' 0.47965571 13.0522 2 0.000000
50 82 - 83 9 e2' 0.53281721 14.4988 2 0.000000
51 84 - 84 8 a2" 0.54950734 14.9530 1 0.000000
52 85 - 85 9 a1' 0.55620509 15.1353 1 0.000000
53 86 - 86 2 a2' 0.57561530 15.6634 1 0.000000
54 87 - 88 9 e1" 0.57574680 15.6670 2 0.000000
55 89 - 89 2 a1" 0.59632680 16.2270 1 0.000000
56 90 - 91 8 e2" 0.64733562 17.6151 2 0.000000
57 92 - 92 10 a1' 0.72577351 19.7495 1 0.000000
58 93 - 94 10 e1' 0.74483358 20.2682 2 0.000000
59 95 - 96 10 e2' 0.80861961 22.0039 2 0.000000
60 97 - 98 10 e1" 0.85751391 23.3344 2 0.000000
61 99 -100 11 e1' 0.86988203 23.6709 2 0.000000
62 101 -102 11 e1" 0.93316133 25.3929 2 0.000000
63 103 -103 9 a2" 0.93643371 25.4819 1 0.000000
64 104 -105 9 e2" 0.96007893 26.1253 2 0.000000
65 106 -106 11 a1' 0.96316013 26.2092 1 0.000000
66 107 -108 11 e2' 1.00558799 27.3637 2 0.000000
67 109 -109 12 a1' 1.30368427 35.4754 1 0.000000
68 110 -110 10 a2" 1.36234697 37.0717 1 0.000000
69 111 -112 12 e1" 1.41186502 38.4192 2 0.000000
70 113 -114 12 e2' 1.48148582 40.3137 2 0.000000
71 115 -116 12 e1' 1.48492121 40.4072 2 0.000000
72 117 -118 10 e2" 1.55637938 42.3517 2 0.000000
73 119 -119 13 a1' 5.04038171 137.1571 1 0.000000
74 120 -120 14 a1' 12.03209632 327.4132 1 0.000000
======================================================================================
---------------------------------------------------------------------------
Number of orbitals belonging to irreps of this group
---------------------------------------------------------------------------
14 a1' 2 a1" 2 a2' 10 a2" 12 e1' 12 e1" 12 e2' 10 e2"
---------------------------------------------------------------------------
Symmetry assignment was successfull.
Degeneracy criterium used was .500E-05 a.u.
----------------------------------------------------------------------------------------------------
------------
eigenvectors
------------
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74 8 c x -0.0084 -0.1968 0.0260 -0.3967 -0.5261 0.1212 -0.4927 1.8484 -0.1895 -1.8874
75 8 c y -0.0943 -0.2474 0.1080 -0.7838 -0.3967 0.5715 -0.1212 2.2900 -1.0427 -2.3504
76 8 c z -0.0015 0.0117 -0.0038 -0.0927 -0.0673 0.1388 -0.1009 0.1058 -0.0344 -0.0465
77 9 c s -0.0049 0.0146 0.0048 0.0651 -0.0473 -0.0131 -0.0096 -0.0768 -0.0250 0.1028
78 9 c x -0.0186 -0.0487 0.0178 -0.2080 -0.4351 0.2052 -0.4312 0.2829 -0.0825 -0.2856
79 9 c y -0.0412 0.0463 0.0395 -0.2999 -0.2080 0.2979 -0.2052 -0.2816 -0.2182 0.2840
80 9 c z -0.1591 0.4963 0.1613 0.0168 -0.0122 -0.0283 -0.0206 0.0562 0.0183 -0.0716
81 9 c s -0.2279 0.6892 0.2239 -0.7479 0.5434 1.0118 0.7351 -6.4088 -2.0823 6.1979
82 9 c x 0.0084 -0.1968 -0.0260 0.3967 -0.5261 -0.1212 -0.4927 1.8484 0.1895 -1.8874
83 9 c y -0.0943 0.2474 0.1080 -0.7838 0.3967 0.5715 0.1212 -2.2900 -1.0427 2.3504
84 9 c z -0.0015 -0.0117 -0.0038 -0.0927 0.0673 0.1388 0.1009 -0.1058 -0.0344 0.0465
85 10 c s 0.0127 -0.0091 -0.0125 -0.0249 -0.0765 0.0050 -0.0155 0.0475 0.0654 -0.0635
86 10 c x -0.0633 0.0289 0.0606 0.1285 -0.1906 -0.1268 -0.1900 -0.1804 -0.3560 0.1819
87 10 c y 0.0050 0.0430 -0.0047 -0.5444 0.1285 0.5391 0.1268 -0.2330 0.0110 0.2356
88 10 c z 0.4166 -0.3067 -0.4222 -0.0064 -0.0197 0.0108 -0.0333 -0.0347 -0.0478 0.0443
89 10 c s 0.5968 -0.4259 -0.5862 0.2857 0.8792 -0.3865 1.1895 3.9608 5.4516 -3.8305
90 10 c x -0.2116 0.1745 0.2636 -0.2451 -0.9924 0.0749 -0.6352 -1.6068 -2.4656 1.6521
91 10 c y -0.0371 0.0947 0.0581 -0.3175 -0.2451 0.4290 -0.0749 -0.9331 -0.5025 0.9371
92 10 c z 0.0040 0.0072 0.0099 0.0354 0.1089 -0.0530 0.1632 0.0654 0.0900 -0.0287
93 11 c s -0.0157 0.0000 -0.0154 0.0804 0.0000 0.0163 0.0000 0.0000 -0.0808 0.0000
94 11 c x 0.0000 -0.0395 0.0000 0.0000 0.5862 0.0000 -0.5803 -0.2051 0.0000 -0.2075
95 11 c y 0.0725 0.0000 0.0695 0.1488 0.0000 0.1488 0.0000 0.0000 0.4143 0.0000
96 11 c z 0.5149 0.0000 0.5218 -0.0207 0.0000 -0.0350 0.0000 0.0000 -0.0591 0.0000
97 11 c s -0.7376 0.0000 -0.7246 -0.9244 0.0000 -1.2507 0.0000 0.0000 -6.7386 0.0000
98 11 c x 0.0000 -0.0446 0.0000 0.0000 0.2379 0.0000 -0.4047 -0.4832 0.0000 -0.4706
99 11 c y 0.2629 0.0000 0.3321 1.0720 0.0000 0.6595 0.0000 0.0000 3.0904 0.0000
100 11 c z 0.0049 0.0000 -0.0123 0.1145 0.0000 0.1716 0.0000 0.0000 0.1113 0.0000
101 12 h s 0.0067 -0.0218 0.0071 -0.0210 -0.0153 -0.0101 0.0073 -0.1219 0.0396 -0.1265
102 12 h s -0.0042 0.0709 -0.0230 0.4428 0.3217 0.1484 -0.1079 0.5597 -0.1819 0.6741
103 13 h s 0.0067 0.0218 0.0071 -0.0210 0.0153 -0.0101 -0.0073 0.1219 0.0396 0.1265
104 13 h s -0.0042 -0.0709 -0.0230 0.4428 -0.3217 0.1484 0.1079 -0.5597 -0.1819 -0.6741
105 14 h s -0.0176 -0.0135 -0.0185 0.0080 0.0247 0.0039 -0.0119 -0.0753 -0.1037 -0.0782
106 14 h s 0.0111 0.0438 0.0603 -0.1691 -0.5206 -0.0567 0.1745 0.3459 0.4761 0.4166
107 15 h s 0.0217 0.0000 0.0229 0.0260 0.0000 0.0125 0.0000 0.0000 0.1282 0.0000
108 15 h s -0.0137 0.0000 -0.0745 -0.5474 0.0000 -0.1835 0.0000 0.0000 -0.5885 0.0000
109 16 h s -0.0176 -0.0135 0.0185 -0.0080 0.0247 0.0039 0.0119 0.0753 -0.1037 -0.0782
110 16 h s 0.0111 0.0438 -0.0603 0.1691 -0.5206 -0.0567 -0.1745 -0.3459 0.4761 0.4166
111 17 h s 0.0067 0.0218 -0.0071 0.0210 0.0153 -0.0101 0.0073 -0.1219 0.0396 0.1265
112 17 h s -0.0042 -0.0709 0.0230 -0.4428 -0.3217 0.1484 -0.1079 0.5597 -0.1819 -0.6741
113 18 h s 0.0067 -0.0218 -0.0071 0.0210 -0.0153 -0.0101 -0.0073 0.1219 0.0396 -0.1265
114 18 h s -0.0042 0.0709 0.0230 -0.4428 0.3217 0.1484 0.1079 -0.5597 -0.1819 0.6741
115 19 h s -0.0176 0.0135 0.0185 -0.0080 -0.0247 0.0039 -0.0119 -0.0753 -0.1037 0.0782
116 19 h s 0.0111 -0.0438 -0.0603 0.1691 0.5206 -0.0567 0.1745 0.3459 0.4761 -0.4166
117 20 h s 0.0217 0.0000 -0.0229 -0.0260 0.0000 0.0125 0.0000 0.0000 0.1282 0.0000
118 20 h s -0.0137 0.0000 0.0745 0.5474 0.0000 -0.1835 0.0000 0.0000 -0.5885 0.0000
119 21 h s -0.0176 0.0135 -0.0185 0.0080 -0.0247 0.0039 0.0119 0.0753 -0.1037 0.0782
120 21 h s 0.0111 -0.0438 0.0603 -0.1691 0.5206 -0.0567 -0.1745 -0.3459 0.4761 -0.4166
-0.1097 -0.0413 -0.0413 0.0078
41 42 43 44
1 1 fe s 0.0000 0.0000 0.0000 -0.2967
2 1 fe s 0.0000 0.0000 0.0000 -1.8158
3 1 fe x 0.0000 0.0000 0.0000 0.0000
4 1 fe y 0.0000 0.0000 0.0000 0.0000
5 1 fe z 0.0000 0.0000 0.0000 0.0000
6 1 fe x 0.0000 0.0000 0.0000 0.0000
7 1 fe y 0.0000 0.0000 0.0000 0.0000
8 1 fe z 0.0000 0.0000 0.0000 0.0000
9 1 fe xx 0.0000 0.0000 -0.6845 0.0797
10 1 fe yy 0.0000 0.0000 0.6845 0.0797
11 1 fe zz 0.0000 0.0000 0.0000 -0.1383
12 1 fe xy 0.0000 -0.7904 0.0000 0.0000
13 1 fe xz 0.0000 0.0000 0.0000 0.0000
14 1 fe yz 0.0000 0.0000 0.0000 0.0000
15 1 fe xx 0.0000 0.0000 -0.3094 -0.0051
16 1 fe yy 0.0000 0.0000 0.3094 -0.0051
17 1 fe zz 0.0000 0.0000 0.0000 -0.2903
18 1 fe xy 0.0000 -0.3573 0.0000 0.0000
19 1 fe xz 0.0000 0.0000 0.0000 0.0000
20 1 fe yz 0.0000 0.0000 0.0000 0.0000
21 2 c s -0.0875 0.0121 -0.0166 -0.0415
22 2 c x -0.3594 0.0334 -0.0731 -0.0613
23 2 c y -0.0114 -0.0547 -0.0081 0.0199
24 2 c z -0.0609 0.0532 -0.0732 -0.0599
25 2 c s -5.2723 0.5558 -0.7650 0.3240
26 2 c x -2.5214 0.1984 -0.3065 0.0241
27 2 c y 0.5284 -0.1185 0.0604 -0.0078
28 2 c z 0.0395 -0.0203 0.0279 -0.1095
29 3 c s 0.0334 -0.0195 0.0063 -0.0415
30 3 c x -0.0837 -0.0592 -0.0246 -0.0379
31 3 c y 0.2205 -0.0544 0.0495 -0.0521
32 3 c z 0.0233 -0.0861 0.0280 -0.0599
33 3 c s 2.0138 -0.8993 0.2922 0.3240
34 3 c x 0.2130 -0.2301 0.0208 0.0149
35 3 c y 1.0545 -0.2834 0.1313 0.0205
36 3 c z -0.0151 0.0328 -0.0107 -0.1095
37 4 c s 0.0334 0.0195 0.0063 -0.0415
38 4 c x 0.0837 -0.0592 0.0246 0.0379
39 4 c y 0.2205 0.0544 0.0495 -0.0521
40 4 c z 0.0233 0.0861 0.0280 -0.0599
41 4 c s 2.0138 0.8993 0.2922 0.3240
42 4 c x -0.2130 -0.2301 -0.0208 -0.0149
43 4 c y 1.0545 0.2834 0.1313 0.0205
44 4 c z -0.0151 -0.0328 -0.0107 -0.1095
45 5 c s -0.0875 -0.0121 -0.0166 -0.0415
46 5 c x 0.3594 0.0334 0.0731 0.0613
47 5 c y -0.0114 0.0547 -0.0081 0.0199
48 5 c z -0.0609 -0.0532 -0.0732 -0.0599
49 5 c s -5.2723 -0.5558 -0.7650 0.3240
50 5 c x 2.5214 0.1984 0.3065 -0.0241
51 5 c y 0.5284 0.1185 0.0604 -0.0078
52 5 c z 0.0395 0.0203 0.0279 -0.1095
53 6 c s -0.1081 0.0000 0.0205 -0.0415
54 6 c x 0.0000 0.0515 0.0000 0.0000
55 6 c y 0.4181 0.0000 -0.0828 0.0644
56 6 c z 0.0753 0.0000 -0.0905 0.0599
57 6 c s -6.5169 0.0000 0.9456 0.3240
58 6 c x 0.0000 0.0635 0.0000 0.0000
59 6 c y 3.1659 0.0000 -0.3833 -0.0254
60 6 c z -0.0489 0.0000 0.0345 0.1095
61 7 c s 0.0875 0.0121 -0.0166 -0.0415
62 7 c x 0.3594 0.0334 -0.0731 -0.0613
63 7 c y 0.0114 -0.0547 -0.0081 0.0199
64 7 c z -0.0609 -0.0532 0.0732 0.0599
65 7 c s 5.2723 0.5558 -0.7650 0.3240
66 7 c x 2.5214 0.1984 -0.3065 0.0241
67 7 c y -0.5284 -0.1185 0.0604 -0.0078
68 7 c z 0.0395 0.0203 -0.0279 0.1095
69 8 c s -0.0334 -0.0195 0.0063 -0.0415
70 8 c x 0.0837 -0.0592 -0.0246 -0.0379
71 8 c y -0.2205 -0.0544 0.0495 -0.0521
72 8 c z 0.0233 0.0861 -0.0280 0.0599
73 8 c s -2.0138 -0.8993 0.2922 0.3240
74 8 c x -0.2130 -0.2301 0.0208 0.0149
75 8 c y -1.0545 -0.2834 0.1313 0.0205
76 8 c z -0.0151 -0.0328 0.0107 0.1095
77 9 c s -0.0334 0.0195 0.0063 -0.0415
78 9 c x -0.0837 -0.0592 0.0246 0.0379
79 9 c y -0.2205 0.0544 0.0495 -0.0521
80 9 c z 0.0233 -0.0861 -0.0280 0.0599
81 9 c s -2.0138 0.8993 0.2922 0.3240
82 9 c x 0.2130 -0.2301 -0.0208 -0.0149
83 9 c y -1.0545 0.2834 0.1313 0.0205
84 9 c z -0.0151 0.0328 0.0107 0.1095
85 10 c s 0.0875 -0.0121 -0.0166 -0.0415
86 10 c x -0.3594 0.0334 0.0731 0.0613
87 10 c y 0.0114 0.0547 -0.0081 0.0199
88 10 c z -0.0609 0.0532 0.0732 0.0599
89 10 c s 5.2723 -0.5558 -0.7650 0.3240
90 10 c x -2.5214 0.1984 0.3065 -0.0241
91 10 c y -0.5284 0.1185 0.0604 -0.0078
92 10 c z 0.0395 -0.0203 -0.0279 0.1095
93 11 c s 0.1081 0.0000 0.0205 -0.0415
94 11 c x 0.0000 0.0515 0.0000 0.0000
95 11 c y -0.4181 0.0000 -0.0828 0.0644
96 11 c z 0.0753 0.0000 0.0905 -0.0599
97 11 c s 6.5169 0.0000 0.9456 0.3240
98 11 c x 0.0000 0.0635 0.0000 0.0000
99 11 c y -3.1659 0.0000 -0.3833 -0.0254
100 11 c z -0.0489 0.0000 -0.0345 -0.1095
101 12 h s -0.0411 0.0252 -0.0082 -0.0104
102 12 h s 0.2190 -0.0375 0.0122 -0.0990
103 13 h s -0.0411 -0.0252 -0.0082 -0.0104
104 13 h s 0.2190 0.0375 0.0122 -0.0990
105 14 h s 0.1076 0.0156 0.0214 -0.0104
106 14 h s -0.5734 -0.0232 -0.0319 -0.0990
107 15 h s -0.1330 0.0000 -0.0265 -0.0104
108 15 h s 0.7087 0.0000 0.0394 -0.0990
109 16 h s -0.1076 -0.0156 0.0214 -0.0104
110 16 h s 0.5734 0.0232 -0.0319 -0.0990
111 17 h s 0.0411 0.0252 -0.0082 -0.0104
112 17 h s -0.2190 -0.0375 0.0122 -0.0990
113 18 h s 0.0411 -0.0252 -0.0082 -0.0104
114 18 h s -0.2190 0.0375 0.0122 -0.0990
115 19 h s -0.1076 0.0156 0.0214 -0.0104
116 19 h s 0.5734 -0.0232 -0.0319 -0.0990
117 20 h s 0.1330 0.0000 -0.0265 -0.0104
118 20 h s -0.7087 0.0000 0.0394 -0.0990
119 21 h s 0.1076 -0.0156 0.0214 -0.0104
120 21 h s -0.5734 0.0232 -0.0319 -0.0990
end of closed shell scf at 32.32 seconds
--------------------------------------------------------------------------------------------------------
================================================================================
*********************
wavefunction analysis
*********************
commence analysis at 32.32 seconds
dipole moments
nuclear electronic total
x 0.0000000 0.0000000 0.0000000
y 0.0000000 0.0000000 0.0000000
z 0.0000000 0.0000000 0.0000000
total dipole moment = 0.0000000 (a.u.)
0.0000001 (debye)
================================================================================
Population analysis.
---------------------------------------
mulliken and lowdin population analyses all electrons
---------------------------------------
----- total gross population in aos ------
1 1 fe s 0.27536 0.04546
2 1 fe s -0.25257 0.02929
3 1 fe x -0.02650 0.05224
4 1 fe y -0.02650 0.05224
5 1 fe z -4.08262 0.03789
6 1 fe x 0.03605 0.02174
7 1 fe y 0.03605 0.02174
8 1 fe z 0.25003 0.03567
9 rr 0.00530 0.00821
10 xx-yy 0.05846 0.06827
11 zz-rr 1.69332 1.66883
12 1 fe xy 0.05846 0.06827
13 1 fe xz 1.79281 1.77721
14 1 fe yz 1.79281 1.77721
15 rr -0.25977 0.05955
16 xx-yy 0.04480 0.04238
17 zz-rr 0.17213 0.31566
18 1 fe xy 0.04480 0.04238
19 1 fe xz 0.04943 0.27449
20 1 fe yz 0.04943 0.27449
21 2 c s 0.72801 1.04163
22 2 c x 1.47783 1.28420
23 2 c y 1.55750 1.42698
24 2 c z 2.03596 1.84523
25 2 c s 1.69582 0.42544
26 2 c x -0.18533 0.25548
27 2 c y -0.13640 0.18585
28 2 c z -0.11088 0.11086
29 3 c s 0.72801 1.04163
30 3 c x 1.53288 1.38286
31 3 c y 1.50245 1.32832
32 3 c z 2.03596 1.84523
33 3 c s 1.69582 0.42544
34 3 c x -0.15152 0.20737
35 3 c y -0.17021 0.23396
36 3 c z -0.11088 0.11086
37 4 c s 0.72801 1.04163
38 4 c x 1.53288 1.38286
39 4 c y 1.50245 1.32832
40 4 c z 2.03596 1.84523
41 4 c s 1.69582 0.42544
42 4 c x -0.15152 0.20737
43 4 c y -0.17021 0.23396
44 4 c z -0.11088 0.11086
45 5 c s 0.72801 1.04163
46 5 c x 1.47783 1.28420
47 5 c y 1.55750 1.42698
48 5 c z 2.03596 1.84523
49 5 c s 1.69582 0.42544
50 5 c x -0.18533 0.25548
51 5 c y -0.13640 0.18585
52 5 c z -0.11088 0.11086
53 6 c s 0.72801 1.04163
54 6 c x 1.56691 1.44383
55 6 c y 1.46842 1.26734
56 6 c z 2.03596 1.84523
57 6 c s 1.69582 0.42544
58 6 c x -0.13063 0.17763
59 6 c y -0.19110 0.26370
60 6 c z -0.11088 0.11086
61 7 c s 0.72801 1.04163
62 7 c x 1.47783 1.28420
63 7 c y 1.55750 1.42698
64 7 c z 2.03596 1.84523
65 7 c s 1.69582 0.42544
66 7 c x -0.18533 0.25548
67 7 c y -0.13640 0.18585
68 7 c z -0.11088 0.11086
69 8 c s 0.72801 1.04163
70 8 c x 1.53288 1.38286
71 8 c y 1.50245 1.32832
72 8 c z 2.03596 1.84523
73 8 c s 1.69582 0.42544
74 8 c x -0.15152 0.20737
75 8 c y -0.17021 0.23396
76 8 c z -0.11088 0.11086
77 9 c s 0.72801 1.04163
78 9 c x 1.53288 1.38286
79 9 c y 1.50245 1.32832
80 9 c z 2.03596 1.84523
81 9 c s 1.69582 0.42544
82 9 c x -0.15152 0.20737
83 9 c y -0.17021 0.23396
84 9 c z -0.11088 0.11086
85 10 c s 0.72801 1.04163
86 10 c x 1.47783 1.28420
87 10 c y 1.55750 1.42698
88 10 c z 2.03596 1.84523
89 10 c s 1.69582 0.42544
90 10 c x -0.18533 0.25548
91 10 c y -0.13640 0.18585
92 10 c z -0.11088 0.11086
93 11 c s 0.72801 1.04163
94 11 c x 1.56691 1.44383
95 11 c y 1.46842 1.26734
96 11 c z 2.03596 1.84523
97 11 c s 1.69582 0.42544
98 11 c x -0.13063 0.17763
99 11 c y -0.19110 0.26370
100 11 c z -0.11088 0.11086
101 12 h s 0.28495 0.36932
102 12 h s 0.28141 0.18769
103 13 h s 0.28495 0.36932
104 13 h s 0.28141 0.18769
105 14 h s 0.28495 0.36932
106 14 h s 0.28141 0.18769
107 15 h s 0.28495 0.36932
108 15 h s 0.28141 0.18769
109 16 h s 0.28495 0.36932
110 16 h s 0.28141 0.18769
111 17 h s 0.28495 0.36932
112 17 h s 0.28141 0.18769
113 18 h s 0.28495 0.36932
114 18 h s 0.28141 0.18769
115 19 h s 0.28495 0.36932
116 19 h s 0.28141 0.18769
117 20 h s 0.28495 0.36932
118 20 h s 0.28141 0.18769
119 21 h s 0.28495 0.36932
120 21 h s 0.28141 0.18769
----- condensed to atoms -----
----- total gross population on atoms ----
1 fe 8.0 1.71126 6.67322
2 c 6.0 7.06251 6.57566
3 c 6.0 7.06251 6.57566
4 c 6.0 7.06251 6.57566
5 c 6.0 7.06251 6.57566
6 c 6.0 7.06251 6.57566
7 c 6.0 7.06251 6.57566
8 c 6.0 7.06251 6.57566
9 c 6.0 7.06251 6.57566
10 c 6.0 7.06251 6.57566
11 c 6.0 7.06251 6.57566
12 h 1.0 0.56637 0.55701
13 h 1.0 0.56637 0.55701
14 h 1.0 0.56637 0.55701
15 h 1.0 0.56637 0.55701
16 h 1.0 0.56637 0.55701
17 h 1.0 0.56637 0.55701
18 h 1.0 0.56637 0.55701
19 h 1.0 0.56637 0.55701
20 h 1.0 0.56637 0.55701
21 h 1.0 0.56637 0.55701
end of wavefunction analysis at 34.50 seconds.
================================================================================
************************************************************
************************************************************
* *
* job option complete at 34.63 seconds *
* *
************************************************************
************************************************************
end of G A M E S S program at 34.65 seconds
*summary of dumpfile on ed3 at block 1
*
*current length= 486 blocks
*
*maximum length= 9999999 blocks
*
*section type block length
* 1 3 411 72
* 213 13 214 1
* 244 44 200 13
* 253 53 241 6
* 303 103 213 1
* 408 101 10 36
* 420 100 154 46
* 421 25 363 3
* 467 167 366 45
* 479 18 219 22
* 490 51 338 9
* 491 1 87 67
* 492 2 247 91
* 493 15 9 1
* 494 16 486 1
* 496 18 46 41
* 497 19 347 16
* 499 99 483 3
* 501 21 2 7
* 504 23 215 4
*summary of vector sections
*
*section type created: title:
* 1 rhf 14:47:21 on Mar 15 ferrocene
file positions
lfn block length
===================
ed2 1487 1487
ed3 412 412
ed7 226 226
**** unit = 4 no. of 4K broadcasts = 463 amount transferred = 1852.0 Kbytes ( 32.7 triangles)
**** unit = 8 no. of 4K broadcasts = 539 amount transferred = 2156.0 Kbytes ( 38.0 triangles)
******************************************************************************
gamess timing analysis
task cpu (seconds) percent wall (seconds) percent
******************************************************************************
input 0.07 0.31 1.47 1.66
vector generation 8.30 38.63 27.09 30.52
2e-integral evaluation 0.15 0.70 4.15 4.68
scf 10.63 49.50 36.99 41.67
wave-function analysis 2.18 10.16 17.57 19.80
other 0.15 0.70 1.49 1.68
******************************************************************************
Total 21.48 88.77
******************************************************************************
matrix operations (seconds)
===========================
diagonalisation (jacobi) 0.00
orthogonalisation (orfog) 0.00
fock-build (dbuild) 9.14
DIIS (mult2 etc) 3.09
q*hq (mult2) 3.52
===========================
Timing analysis for node 0
============================
CPU Aggr. WALL eff.
entire 1 33.23 ( 30.13 u+ 3.10 s) 140.38 107.40 31
scf 1 13.55 ( 10.63 u+ 2.92 s) 54.37 36.99 37
orfog 1 0.03 ( 0.03 u+ 0.00 s) 0.10 0.52 6
diag 1 0.00 ( 0.00 u+ 0.00 s) 0.03 0.01 0
other 0 13.52 ( 10.60 u+ 2.92 s) 54.23 36.46 37
integ 1 0.22 ( 0.15 u+ 0.07 s) 0.98 4.15 5
other 0 19.47 ( 19.35 u+ 0.12 s) 85.03 66.27 29
dgop 54 0.07 ( 0.07 u+ 0.00 s) 0.20 5.54 1
bcast 1101 8.27 ( 8.25 u+ 0.02 s) 42.83 50.41 16
nxtval 8 0.00 ( 0.00 u+ 0.00 s) 0.00 0.00 0
mult2 161 1.47 ( 1.47 u+ 0.00 s) 5.60 3.51 42
find (node) 65385 0.27 ( 0.08 u+ 0.18 s) 1.00 0.37 72
find (node0) 1002 0.00 ( 0.00 u+ 0.00 s) 0.02 0.01 0
get (node) 65385 2.32 ( 0.25 u+ 2.07 s) 6.50 2.81 82
get (node0) 1002 0.32 ( 0.27 u+ 0.05 s) 1.10 34.01 1
put (node) 1487 0.07 ( 0.00 u+ 0.07 s) 0.27 2.84 2
put (node0) 2360 0.02 ( 0.00 u+ 0.02 s) 0.05 4.28 0
open (node) 1 0.00 ( 0.00 u+ 0.00 s) 0.00 0.05 0
open (node0) 4 0.00 ( 0.00 u+ 0.00 s) 0.00 0.58 0
GA Statistics for process 0
------------------------------
create destroy get put acc scatter gather read&inc
calls: 25 25 0 4 0 0 0 0
number of processes/call 0.00e+00 1.00e+00 0.00e+00 0.00e+00 0.00e+00
bytes total: 0.00e+00 1.15e+05 0.00e+00 0.00e+00 0.00e+00 0.00e+00
bytes remote: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00
Max memory consumed for GA by this process: 604800 bytes
Memory high water mark
======================
heap memory high water mark = 322568 words
GA memory high water mark = 302400 words overall
Output file (gzipped) ferro.out can be downloaded here. |