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NWChem/QA/tests/tce_dplot/dplot_eomccsd.output
Kurt Glaesmann 4d004584c2 Update to newer nwchem version of output
2010-11-02 17:16:22 +00:00

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HP-MPI licensed for ISV application.
All connections between all procs tested: SUCCESS
argument 1 = dplot_eomccsd.nw
============================== echo of input deck ==============================
echo
start n2
permanent_dir .
scratch_dir .
geometry
n 0 0 0.53879155
n 0 0 -0.53879155
symmetry c1
end
basis
n library cc-pvdz
end
tce
ccsd
nroots 1
densmat n2.densmat
end
task tce energy
dplot
TITLE DENSITY
LimitXYZ
-3.0 3.0 10
-3.0 3.0 10
-3.0 3.0 10
spin total
gaussian
output dens_eomccsd.cube
densmat n2.densmat
end
task dplot
================================================================================
Northwest Computational Chemistry Package (NWChem) 6.0
------------------------------------------------------
Environmental Molecular Sciences Laboratory
Pacific Northwest National Laboratory
Richland, WA 99352
Copyright (c) 1994-2010
Pacific Northwest National Laboratory
Battelle Memorial Institute
NWChem is an open-source computational chemistry package
distributed under the terms of the
Educational Community License (ECL) 2.0
A copy of the license is included with this distribution
in the LICENSE.TXT file
ACKNOWLEDGMENT
--------------
This software and its documentation were developed at the
EMSL at Pacific Northwest National Laboratory, a multiprogram
national laboratory, operated for the U.S. Department of Energy
by Battelle under Contract Number DE-AC05-76RL01830. Support
for this work was provided by the Department of Energy Office
of Biological and Environmental Research, Office of Basic
Energy Sciences, and the Office of Advanced Scientific Computing.
Job information
---------------
hostname = cu0login1
program = /hptc_cluster/scicons/apps/nwchem-6.0.oct19/bin/LINUX64/nwchem
date = Tue Nov 2 10:12:31 2010
compiled = Mon_Nov_01_15:59:31_2010
source = /home/scicons/user/kurt/nwchem-6.0-release-pgf90-final/
nwchem branch = 6.0
input = dplot_eomccsd.nw
prefix = n2.
data base = ./n2.db
status = startup
nproc = 1
time left = -1s
Memory information
------------------
heap = 104857601 doubles = 800.0 Mbytes
stack = 104857601 doubles = 800.0 Mbytes
global = 209715200 doubles = 1600.0 Mbytes (distinct from heap & stack)
total = 419430402 doubles = 3200.0 Mbytes
verify = yes
hardfail = no
Directory information
---------------------
0 permanent = .
0 scratch = .
NWChem Input Module
-------------------
Scaling coordinates for geometry "geometry" by 1.889725989
(inverse scale = 0.529177249)
Turning off AUTOSYM since
SYMMETRY directive was detected!
------
auto-z
------
Geometry "geometry" -> ""
-------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 n 7.0000 0.00000000 0.00000000 0.53879155
2 n 7.0000 0.00000000 0.00000000 -0.53879155
Atomic Mass
-----------
n 14.003070
Effective nuclear repulsion energy (a.u.) 24.0628172444
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000000000 0.0000000000 0.0000000000
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value
----------- -------- ----- ----- ----- ----- ----- ----------
1 Stretch 1 2 1.07758
XYZ format geometry
-------------------
2
geometry
n 0.00000000 0.00000000 0.53879155
n 0.00000000 0.00000000 -0.53879155
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 n | 1 n | 2.03634 | 1.07758
------------------------------------------------------------------------------
number of included internuclear distances: 1
==============================================================================
Basis "ao basis" -> "" (cartesian)
-----
n (Nitrogen)
------------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 9.04600000E+03 0.000700
1 S 1.35700000E+03 0.005389
1 S 3.09300000E+02 0.027406
1 S 8.77300000E+01 0.103207
1 S 2.85600000E+01 0.278723
1 S 1.02100000E+01 0.448540
1 S 3.83800000E+00 0.278238
1 S 7.46600000E-01 0.015440
2 S 9.04600000E+03 -0.000153
2 S 1.35700000E+03 -0.001208
2 S 3.09300000E+02 -0.005992
2 S 8.77300000E+01 -0.024544
2 S 2.85600000E+01 -0.067459
2 S 1.02100000E+01 -0.158078
2 S 3.83800000E+00 -0.121831
2 S 7.46600000E-01 0.549003
3 S 2.24800000E-01 1.000000
4 P 1.35500000E+01 0.039919
4 P 2.91700000E+00 0.217169
4 P 7.97300000E-01 0.510319
5 P 2.18500000E-01 1.000000
6 D 8.17000000E-01 1.000000
Summary of "ao basis" -> "" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
n cc-pvdz 6 15 3s2p1d
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 30
atoms = 2
closed shells = 7
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = atomic
output vectors = ./n2.movecs
use symmetry = F
symmetry adapt = F
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
n cc-pvdz 6 15 3s2p1d
Forming initial guess at 0.1s
Superposition of Atomic Density Guess
-------------------------------------
Sum of atomic energies: -108.60004629
Non-variational initial energy
------------------------------
Total energy = -109.181382
1-e energy = -194.796865
2-e energy = 61.552665
HOMO = -0.422231
LUMO = 0.043667
Starting SCF solution at 0.3s
----------------------------------------------
Quadratically convergent ROHF
Convergence threshold : 1.000E-04
Maximum no. of iterations : 30
Final Fock-matrix accuracy: 1.000E-07
----------------------------------------------
#quartets = 3.081D+03 #integrals = 3.370D+04 #direct = 0.0% #cached =100.0%
Integral file = ./n2.aoints.0
Record size in doubles = 65536 No. of integs per rec = 43688
Max. records in memory = 5 Max. records in file = ******
No. of bits per label = 8 No. of bits per value = 64
iter energy gnorm gmax time
----- ------------------- --------- --------- --------
1 -108.9448513411 4.18D-01 1.88D-01 0.4
2 -108.9554437067 1.00D-01 4.86D-02 0.4
3 -108.9561229787 1.58D-03 9.45D-04 0.4
4 -108.9561231167 6.08D-06 4.21D-06 0.4
Final RHF results
------------------
Total SCF energy = -108.956123116655
One-electron energy = -195.085335620909
Two-electron energy = 62.066395259825
Nuclear repulsion energy = 24.062817244429
Time for solution = 0.2s
Final eigenvalues
-----------------
1
1 -15.6814
2 -15.6775
3 -1.4865
4 -0.7680
5 -0.6285
6 -0.6172
7 -0.6172
8 0.1860
9 0.1860
10 0.5990
11 0.7980
12 0.8659
13 0.8659
14 0.8823
15 1.0554
16 1.0554
17 1.1346
ROHF Final Molecular Orbital Analysis
-------------------------------------
Vector 2 Occ=2.000000D+00 E=-1.567750D+01
MO Center= -1.2D-17, -6.0D-18, 1.1D-12, r^2= 3.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.708337 1 N s 16 -0.708337 2 N s
Vector 3 Occ=2.000000D+00 E=-1.486456D+00
MO Center= -9.6D-17, -1.7D-16, 8.0D-16, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.331384 2 N s 2 0.331384 1 N s
6 -0.222268 1 N pz 21 0.222268 2 N pz
3 0.183742 1 N s 18 0.183742 2 N s
Vector 4 Occ=2.000000D+00 E=-7.680312D-01
MO Center= 7.5D-16, 2.9D-16, -1.0D-14, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.434583 2 N s 3 -0.434583 1 N s
17 0.324062 2 N s 2 -0.324062 1 N s
21 -0.220831 2 N pz 6 -0.220831 1 N pz
Vector 5 Occ=2.000000D+00 E=-6.285062D-01
MO Center= 6.3D-15, -8.5D-16, 1.1D-14, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.453089 1 N pz 21 -0.453089 2 N pz
3 0.345356 1 N s 18 0.345356 2 N s
24 -0.209617 2 N pz 9 0.209617 1 N pz
Vector 6 Occ=2.000000D+00 E=-6.172011D-01
MO Center= -4.9D-15, 4.3D-15, -2.4D-15, r^2= 8.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.321864 2 N px 4 0.321864 1 N px
20 -0.282372 2 N py 5 -0.282372 1 N py
22 0.189622 2 N px 7 0.189622 1 N px
23 -0.166357 2 N py 8 -0.166357 1 N py
Vector 7 Occ=2.000000D+00 E=-6.172011D-01
MO Center= -2.5D-15, -3.2D-15, -1.8D-15, r^2= 8.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.321864 2 N py 5 0.321864 1 N py
4 0.282372 1 N px 19 0.282372 2 N px
23 0.189622 2 N py 8 0.189622 1 N py
22 0.166357 2 N px 7 0.166357 1 N px
Vector 8 Occ=0.000000D+00 E= 1.859870D-01
MO Center= -3.8D-16, 2.1D-16, 2.2D-15, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.578734 1 N px 22 -0.578734 2 N px
23 0.385310 2 N py 8 -0.385310 1 N py
19 -0.353956 2 N px 4 0.353956 1 N px
5 -0.235657 1 N py 20 0.235657 2 N py
Vector 9 Occ=0.000000D+00 E= 1.859870D-01
MO Center= -3.4D-16, -5.0D-16, 9.4D-16, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.578734 2 N py 8 -0.578734 1 N py
7 -0.385310 1 N px 22 0.385310 2 N px
5 -0.353956 1 N py 20 0.353956 2 N py
19 0.235657 2 N px 4 -0.235657 1 N px
Vector 10 Occ=0.000000D+00 E= 5.989657D-01
MO Center= 6.2D-18, -2.6D-17, 9.6D-14, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 4.049260 1 N s 18 -4.049260 2 N s
9 -2.679456 1 N pz 24 -2.679456 2 N pz
17 -0.176259 2 N s 2 0.176259 1 N s
Vector 11 Occ=0.000000D+00 E= 7.980336D-01
MO Center= 2.3D-15, -1.0D-15, -1.6D-13, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.871304 2 N pz 9 -0.871304 1 N pz
2 -0.522503 1 N s 17 -0.522503 2 N s
18 0.421146 2 N s 3 0.421146 1 N s
6 0.336772 1 N pz 21 -0.336772 2 N pz
1 -0.272862 1 N s 16 -0.272862 2 N s
Vector 12 Occ=0.000000D+00 E= 8.659339D-01
MO Center= 4.4D-16, -2.1D-15, 9.2D-15, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.620634 1 N py 20 0.620634 2 N py
8 -0.604593 1 N py 23 -0.604593 2 N py
14 -0.175695 1 N dyz 29 0.175695 2 N dyz
Vector 13 Occ=0.000000D+00 E= 8.659339D-01
MO Center= 1.4D-15, 2.7D-16, 3.7D-14, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.620634 1 N px 19 0.620634 2 N px
7 -0.604593 1 N px 22 -0.604593 2 N px
27 0.175695 2 N dxz 12 -0.175695 1 N dxz
Vector 14 Occ=0.000000D+00 E= 8.822551D-01
MO Center= -3.3D-15, 2.5D-15, 1.3D-13, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 1.079925 1 N s 18 1.079925 2 N s
2 -0.709332 1 N s 17 -0.709332 2 N s
24 -0.447009 2 N pz 9 0.447009 1 N pz
6 -0.408309 1 N pz 21 0.408309 2 N pz
1 -0.324251 1 N s 16 -0.324251 2 N s
Vector 15 Occ=0.000000D+00 E= 1.055369D+00
MO Center= 6.0D-16, 4.2D-16, -2.8D-14, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.959935 2 N px 7 -0.959935 1 N px
8 -0.669666 1 N py 23 0.669666 2 N py
19 -0.602099 2 N px 4 0.602099 1 N px
20 -0.420034 2 N py 5 0.420034 1 N py
Vector 16 Occ=0.000000D+00 E= 1.055369D+00
MO Center= 9.6D-17, -1.4D-16, -1.9D-14, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.959935 2 N py 8 -0.959935 1 N py
22 -0.669666 2 N px 7 0.669666 1 N px
20 -0.602099 2 N py 5 0.602099 1 N py
19 0.420034 2 N px 4 -0.420034 1 N px
Vector 17 Occ=0.000000D+00 E= 1.134646D+00
MO Center= -8.2D-16, 3.3D-16, -4.8D-14, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 2.202794 1 N s 18 -2.202794 2 N s
21 -0.660920 2 N pz 6 -0.660920 1 N pz
9 -0.461433 1 N pz 24 -0.461433 2 N pz
30 0.380757 2 N dzz 15 -0.380757 1 N dzz
17 0.375824 2 N s 2 -0.375824 1 N s
center of mass
--------------
x = 0.00000000 y = 0.00000000 z = 0.00000000
moments of inertia (a.u.)
------------------
29.033037760134 0.000000000000 0.000000000000
0.000000000000 29.033037760134 0.000000000000
0.000000000000 0.000000000000 0.000000000000
Mulliken analysis of the total density
--------------------------------------
Atom Charge Shell Charges
----------- ------ -------------------------------------------------------
1 N 7 7.00 2.00 0.85 0.90 2.15 1.04 0.06
2 N 7 7.00 2.00 0.85 0.90 2.15 1.04 0.06
Multipole analysis of the density wrt the origin
------------------------------------------------
L x y z total open nuclear
- - - - ----- ---- -------
0 0 0 0 0.000000 0.000000 14.000000
1 1 0 0 0.000000 0.000000 0.000000
1 0 1 0 0.000000 0.000000 0.000000
1 0 0 1 0.000000 0.000000 0.000000
2 2 0 0 -7.496881 0.000000 0.000000
2 1 1 0 0.000000 0.000000 0.000000
2 1 0 1 0.000000 0.000000 0.000000
2 0 2 0 -7.496881 0.000000 0.000000
2 0 1 1 0.000000 0.000000 0.000000
2 0 0 2 -8.649493 0.000000 14.513336
Parallel integral file used 1 records with 0 large values
NWChem Extensible Many-Electron Theory Module
---------------------------------------------
======================================================
This portion of the program was automatically
generated by a Tensor Contraction Engine (TCE).
The development of this portion of the program
and TCE was supported by US Department of Energy,
Office of Science, Office of Basic Energy Science.
TCE is a product of Battelle and PNNL.
Please cite: S.Hirata, J.Phys.Chem.A 107, 9887 (2003).
======================================================
General Information
-------------------
Number of processors : 1
Wavefunction type : Restricted Hartree-Fock
No. of electrons : 14
Alpha electrons : 7
Beta electrons : 7
No. of orbitals : 60
Alpha orbitals : 30
Beta orbitals : 30
Alpha frozen cores : 0
Beta frozen cores : 0
Alpha frozen virtuals : 0
Beta frozen virtuals : 0
Spin multiplicity : singlet
Number of AO functions : 30
Number of AO shells : 12
Use of symmetry is : off
Symmetry adaption is : off
Schwarz screening : 0.10D-09
Correlation Information
-----------------------
Calculation type : Coupled-cluster singles & doubles
Perturbative correction : none
Max iterations : 100
Residual threshold : 0.10D-06
T(0) DIIS level shift : 0.00D+00
L(0) DIIS level shift : 0.00D+00
T(1) DIIS level shift : 0.00D+00
L(1) DIIS level shift : 0.00D+00
T(R) DIIS level shift : 0.00D+00
T(I) DIIS level shift : 0.00D+00
CC-T/L Amplitude update : 5-th order DIIS
No. of excited states : 1
Target root : 1
Target symmetry : none
Symmetry restriction : off
Dipole & oscillator str : on
I/O scheme : Global Array Library
Memory Information
------------------
Available GA space size is 209714300 doubles
Available MA space size is 209713547 doubles
Maximum block size 76 doubles
tile_dim = 23
Block Spin Irrep Size Offset Alpha
-------------------------------------------------
1 alpha a 7 doubles 0 1
2 beta a 7 doubles 7 1
3 alpha a 23 doubles 14 3
4 beta a 23 doubles 37 3
Global array virtual files algorithm will be used
Parallel file system coherency ......... OK
SCF dipole moments / hartree & Debye
------------------------------------
X 0.0000000 0.0000000
Y 0.0000000 0.0000000
Z 0.0000000 0.0000000
Total 0.0000000 0.0000000
------------------------------------
Cpu & wall time / sec 0.0 0.0
X axis ( a symmetry)
dipole file size = 900
dipole file name = ./n2.d1x
Y axis ( a symmetry)
dipole file size = 900
dipole file name = ./n2.d1y
Z axis ( a symmetry)
dipole file size = 900
dipole file name = ./n2.d1z
#quartets = 3.081D+03 #integrals = 3.370D+04 #direct = 0.0% #cached =100.0%
Integral file = ./n2.aoints.0
Record size in doubles = 65536 No. of integs per rec = 43688
Max. records in memory = 5 Max. records in file = ******
No. of bits per label = 8 No. of bits per value = 64
Fock matrix recomputed
1-e file size = 900
1-e file name = ./n2.f1
Cpu & wall time / sec 0.2 0.2
tce_ao2e: fast2e=1
half-transformed integrals in memory
2-e (intermediate) file size = 2140200
2-e (intermediate) file name = ./n2.v2i
Cpu & wall time / sec 1.0 1.0
tce_mo2e: fast2e=1
2-e integrals stored in memory
2-e file size = 1356121
2-e file name = ./n2.v2
Cpu & wall time / sec 0.2 0.2
do_pt = F
do_lam_pt = F
do_cr_pt = F
do_lcr_pt = F
do_2t_pt = F
T1-number-of-tasks 1
t1 file size = 161
t1 file name = ./n2.t1
t1 file handle = -998
T2-number-of-boxes 2
t2 file size = 51842
t2 file name = ./n2.t2
t2 file handle = -992
CCSD iterations
-----------------------------------------------------------------
Iter Residuum Correlation Cpu Wall V2*C2
-----------------------------------------------------------------
1 0.1545212495621 -0.3113644265730 0.2 0.2 0.0
2 0.0417703097727 -0.3051401663816 0.2 0.2 0.0
3 0.0152780478573 -0.3134841414514 0.2 0.2 0.0
4 0.0074069046487 -0.3137841754271 0.2 0.2 0.0
5 0.0036859159393 -0.3145246653096 0.2 0.2 0.0
MICROCYCLE DIIS UPDATE: 5 5
6 0.0006588513417 -0.3148717237609 0.2 0.2 0.0
7 0.0002210833388 -0.3149136406059 0.2 0.2 0.0
8 0.0001039815767 -0.3149138551845 0.2 0.2 0.0
9 0.0000527814215 -0.3149149290653 0.2 0.2 0.0
10 0.0000277933537 -0.3149159511800 0.2 0.2 0.0
MICROCYCLE DIIS UPDATE: 10 5
11 0.0000033504644 -0.3149176712877 0.2 0.2 0.0
12 0.0000011217496 -0.3149175034716 0.2 0.2 0.0
13 0.0000004519069 -0.3149176464252 0.2 0.2 0.0
14 0.0000002123784 -0.3149176537090 0.2 0.2 0.0
15 0.0000001000106 -0.3149176690610 0.2 0.2 0.0
MICROCYCLE DIIS UPDATE: 15 5
16 0.0000000179153 -0.3149176771894 0.2 0.2 0.0
-----------------------------------------------------------------
Iterations converged
CCSD correlation energy / hartree = -0.314917677189428
CCSD total energy / hartree = -109.271040793844400
Singles contributions
Doubles contributions
CCSD Lambda iterations
---------------------------------------------
Iter Residuum Cpu Wall
---------------------------------------------
1 1.6042011181218 0.4 0.5
2 0.0425943249093 0.4 0.5
3 0.0026849927433 0.4 0.5
4 0.0004232720730 0.5 0.5
5 0.0000728675359 0.4 0.5
MICROCYCLE DIIS UPDATE: 5 5
6 0.0000091591094 0.4 0.5
7 0.0000012643201 0.4 0.5
8 0.0000002943174 0.4 0.5
9 0.0000000839443 0.4 0.5
---------------------------------------------
Iterations converged
Singles contributions
Doubles contributions
CCSD dipole moments / hartree & Debye
------------------------------------
X 0.0000000 0.0000000
Y 0.0000000 0.0000000
Z 0.0000000 0.0000000
Total 0.0000000 0.0000000
------------------------------------
Ground-state symmetry is a
=========================================
Excited-state calculation ( a symmetry)
=========================================
Dim. of EOMCC iter. space 500
x1 file size = 161
x2 file size = 51842
EOMCCSD SOLVER TYPE 1
No. of initial right vectors 4
EOM-CCSD right-hand side iterations
--------------------------------------------------------------
Residuum Omega / hartree Omega / eV Cpu Wall
--------------------------------------------------------------
Iteration 1 using 4 trial vectors
0.7165299505365 0.4786909536101 13.02585 1.1 1.1
Iteration 2 using 5 trial vectors
0.1126517706124 0.4025307132936 10.95342 0.3 0.3
Iteration 3 using 6 trial vectors
0.0383302611745 0.3973900004399 10.81354 0.3 0.3
Iteration 4 using 7 trial vectors
0.0090167325156 0.3970386956887 10.80398 0.3 0.3
Iteration 5 using 8 trial vectors
0.0021990844370 0.3970176439155 10.80340 0.3 0.3
Iteration 6 using 9 trial vectors
0.0006879937464 0.3970237641590 10.80357 0.3 0.3
Iteration 7 using 10 trial vectors
0.0001914998759 0.3970247275354 10.80360 0.3 0.3
Iteration 8 using 11 trial vectors
0.0000474748902 0.3970240914614 10.80358 0.3 0.3
Iteration 9 using 12 trial vectors
0.0000123185609 0.3970242544683 10.80358 0.3 0.3
Iteration 10 using 13 trial vectors
0.0000031375146 0.3970243048009 10.80359 0.3 0.3
Iteration 11 using 14 trial vectors
0.0000007401535 0.3970243049370 10.80359 0.3 0.3
Iteration 12 using 15 trial vectors
0.0000001564381 0.3970243051064 10.80359 0.3 0.3
Iteration 13 using 16 trial vectors
0.0000000327286 0.3970243051791 10.80359 0.3 0.3
--------------------------------------------------------------
Iterations converged
largest EOMCCSD amplitudes: R1 and R2
Singles contributions
8a (alpha) --- 7a (alpha) -0.6756194129
9a (alpha) --- 6a (alpha) -0.6756194129
Doubles contributions
No. of initial left vectors 4
EOM-CCSD left-hand side iterations
--------------------------------------------------------------
Residuum Omega / hartree Omega / eV Cpu Wall
--------------------------------------------------------------
Iteration 1 using 4 trial vectors
0.7688150685389 0.4786909536101 13.02585 1.8 1.9
Iteration 2 using 5 trial vectors
0.1118055628098 0.4031444516285 10.97012 0.5 0.5
Iteration 3 using 6 trial vectors
0.0375973843756 0.3975132757675 10.81689 0.5 0.5
Iteration 4 using 7 trial vectors
0.0088778603884 0.3970741937570 10.80494 0.5 0.5
Iteration 5 using 8 trial vectors
0.0023240370803 0.3970222720278 10.80353 0.5 0.5
Iteration 6 using 9 trial vectors
0.0007399499086 0.3970241344265 10.80358 0.5 0.5
Iteration 7 using 10 trial vectors
0.0002128340869 0.3970243294617 10.80359 0.5 0.5
Iteration 8 using 11 trial vectors
0.0000520110421 0.3970237208787 10.80357 0.6 0.6
Iteration 9 using 12 trial vectors
0.0000126688257 0.3970242451245 10.80358 0.6 0.6
Iteration 10 using 13 trial vectors
0.0000031362117 0.3970243148025 10.80359 0.6 0.6
Iteration 11 using 14 trial vectors
0.0000007466010 0.3970243069705 10.80359 0.6 0.6
Iteration 12 using 15 trial vectors
0.0000001634828 0.3970243055899 10.80359 0.6 0.6
Iteration 13 using 16 trial vectors
0.0000000329200 0.3970243052520 10.80359 0.6 0.6
--------------------------------------------------------------
Iterations converged
Excited state root 1
Excitation energy / hartree = 0.397024305179114
/ eV = 10.803585629556140
EOM-CCSD transition moments / hartree
--------------------------------------------
X 0.0000000 Y 0.0000000 Z 0.0000000
Oscillator Strength 0.0000000
--------------------------------------------
EOM-CCSD dipole moments / hartree & Debye
------------------------------------
X 0.0000000 0.0000000
Y 0.0000000 0.0000000
Z 0.0000000 0.0000000
Total
Singles contributions
8a (alpha) --- 7a (alpha) -0.6756194129
9a (alpha) --- 6a (alpha) -0.6756194129
Doubles contributions
Parallel integral file used 1 records with 0 large values
Task times cpu: 22.0s wall: 22.6s
NWChem Input Module
-------------------
trying scf
trying dft
File vec is
./n2.movecs
Limits (a.u.) specified for the density plot:
---------------------------------------------
From To # of spacings
X -5.66918 5.66918 10
Y -5.66918 5.66918 10
Z -5.66918 5.66918 10
Total number of grid points = 1331
1-st set of MOs : ./n2.movecs
1-st One Particle Reduced Density Matrix :n2.densmat
Output is written to : dens_eomccsd.cube
Type of picture : CHARGE DENSITY
Format used : Gaussian9x Cube
Spin : TOTAL
The density is computed using density matrices
The density is computed on the specified grid
max element 41.45324565087556
Aproximate Charge = 0.00
Task times cpu: 0.0s wall: 0.1s
NWChem Input Module
-------------------
Summary of allocated global arrays
-----------------------------------
No active global arrays
GA Statistics for process 0
------------------------------
create destroy get put acc scatter gather read&inc
calls: 2613 2613 4.96e+04 5339 1.64e+04 0 0 0
number of processes/call 1.00e+00 1.00e+00 1.00e+00 0.00e+00 0.00e+00
bytes total: 6.65e+09 1.18e+08 1.55e+09 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: 29200112 bytes
MA_summarize_allocated_blocks: starting scan ...
MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
MA usage statistics:
allocation statistics:
heap stack
---- -----
current number of blocks 0 0
maximum number of blocks 17 47
current total bytes 0 0
maximum total bytes 2633288 22509576
maximum total K-bytes 2634 22510
maximum total M-bytes 3 23
CITATION
--------
Please cite the following reference when publishing
results obtained with NWChem:
M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski,
T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha,
E. Apra, T.L. Windus, W.A. de Jong
"NWChem: a comprehensive and scalable open-source
solution for large scale molecular simulations"
Comput. Phys. Commun. 181, 1477 (2010)
doi:10.1016/j.cpc.2010.04.018
AUTHORS & CONTRIBUTORS
----------------------
E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma,
M. Valiev, H. J. J. van Dam, D. Wang, E. Apra, T. L. Windus, J. Hammond,
J. Autschbach, P. Nichols, S. Hirata, M. T. Hackler, Y. Zhao, P.-D. Fan,
R. J. Harrison, M. Dupuis, D. M. A. Smith, K. Glaesemann, J. Nieplocha,
V. Tipparaju, M. Krishnan, A. Vazquez-Mayagoitia, L. Jensen, M. Swart,
Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown,
G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao,
R. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell,
D. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. Deegan,
K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. Hess, J. Jaffe,
B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield,
X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, G. Sandrone,
M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. Wong, Z. Zhang.
Total times cpu: 22.1s wall: 22.9s
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