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NWChem/QA/tests/rt_tddft_dplot/rt_tddft_dplot.out
edoapra a74ae3807c
rt_tddft dplot test
2025-09-25 12:59:50 -07:00

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argument 1 = /data/edo/nwchem/nwchem-socketpoller//QA/tests/rt_tddft_dplot/rt_tddft_dplot.nw
NWChem w/ OpenMP: maximum threads = 2
============================== echo of input deck ==============================
echo
start both
geometry "system" noautosym
O 0.00000000 -0.00001441 -0.34824012
H -0.00000000 0.76001092 -0.93285191
H 0.00000000 -0.75999650 -0.93290797
end
set geometry "system"
basis spherical
* library 6-31G
end
dft
xc pbe0
end
task dft energy
dplot
gaussian
limitxyz
-10 10 101
-10 10 101
-10 10 101
end
rt_tddft
dt 0.2
tmax 0.6
tag "driver"
field "driver"
type gaussian
polarization z
frequency 0.3768
center 393.3
width 64.8
max 0.0001
end
visualization
tstart 0.0
tend 0.6
treference 0.0
dplot
end
excite "system" with "driver"
end
task dft rt_tddft
================================================================================
Northwest Computational Chemistry Package (NWChem) 7.2.3
--------------------------------------------------------
Environmental Molecular Sciences Laboratory
Pacific Northwest National Laboratory
Richland, WA 99352
Copyright (c) 1994-2022
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 = mica
program = /data/edo/nwchem/nwchem-socketpoller//bin/LINUX64/nwchem
date = Thu Sep 25 10:04:17 2025
compiled = Thu_Sep_25_09:51:31_2025
source = /data/edo/nwchem/nwchem-socketpoller/
nwchem branch = 7.2.3
nwchem revision = v7.2.0-beta1-1491-ga8c42a6c7a
ga revision = 5.9.2
use scalapack = T
input = /data/edo/nwchem/nwchem-socketpoller//QA/tests/rt_tddft_dplot/rt_tddft_dplot.nw
prefix = both.
data base = ./both.db
status = startup
nproc = 4
time left = -1s
Memory information
------------------
heap = 26214394 doubles = 200.0 Mbytes
stack = 26214399 doubles = 200.0 Mbytes
global = 52428800 doubles = 400.0 Mbytes (distinct from heap & stack)
total = 104857593 doubles = 800.0 Mbytes
verify = yes
hardfail = no
Directory information
---------------------
0 permanent = .
0 scratch = .
NWChem Input Module
-------------------
Scaling coordinates for geometry "system" by 1.889725989
(inverse scale = 0.529177249)
------
auto-z
------
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
Geometry "system" -> ""
-----------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 0.00000000 -0.00000432 0.11692796
2 H 1.0000 0.00000000 0.76002101 -0.46768383
3 H 1.0000 0.00000000 -0.75998641 -0.46773989
Atomic Mass
-----------
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 9.1782628739
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 0.95886
2 Stretch 1 3 0.95886
3 Bend 2 1 3 104.86077
XYZ format geometry
-------------------
3
system
O 0.00000000 -0.00000432 0.11692796
H 0.00000000 0.76002101 -0.46768383
H 0.00000000 -0.75998641 -0.46773989
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 H | 1 O | 1.81198 | 0.95886
3 H | 1 O | 1.81198 | 0.95886
------------------------------------------------------------------------------
number of included internuclear distances: 2
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 H | 1 O | 3 H | 104.86
------------------------------------------------------------------------------
number of included internuclear angles: 1
==============================================================================
Summary of "ao basis" -> "" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
* 6-31G on all atoms
NWChem DFT Module
-----------------
Basis "ao basis" -> "ao basis" (spherical)
-----
O (Oxygen)
----------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 5.48467170E+03 0.001831
1 S 8.25234950E+02 0.013950
1 S 1.88046960E+02 0.068445
1 S 5.29645000E+01 0.232714
1 S 1.68975700E+01 0.470193
1 S 5.79963530E+00 0.358521
2 S 1.55396160E+01 -0.110778
2 S 3.59993360E+00 -0.148026
2 S 1.01376180E+00 1.130767
3 P 1.55396160E+01 0.070874
3 P 3.59993360E+00 0.339753
3 P 1.01376180E+00 0.727159
4 S 2.70005800E-01 1.000000
5 P 2.70005800E-01 1.000000
H (Hydrogen)
------------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 1.87311370E+01 0.033495
1 S 2.82539370E+00 0.234727
1 S 6.40121700E-01 0.813757
2 S 1.61277800E-01 1.000000
Summary of "ao basis" -> "ao basis" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
O 6-31G 5 9 3s2p
H 6-31G 2 2 2s
Summary of "ao basis" -> "ao basis" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
O 6-31G 5 9 3s2p
H 6-31G 2 2 2s
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 3
No. of electrons : 10
Alpha electrons : 5
Beta electrons : 5
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: 50
AO basis - number of functions: 13
number of shells: 9
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 5.0 434
H 0.35 45 6.0 434
Grid pruning is: on
Number of quadrature shells: 139
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters 50 iters 50 iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Superposition of Atomic Density Guess
-------------------------------------
Sum of atomic energies: -75.75081731
Non-variational initial energy
------------------------------
Total energy = -75.915907
1-e energy = -121.707269
2-e energy = 36.613100
HOMO = -0.468530
LUMO = 0.115869
Time after variat. SCF: 0.3
Time prior to 1st pass: 0.3
Local filesystem for scratch_dir
#quartets = 1.035D+03 #integrals = 2.447D+03 #direct = 0.0% #cached =100.0%
Integral file = ./both.aoints.0
Record size in doubles = 65536 No. of integs per rec = 43688
Max. records in memory = 3 Max. records in file = 642860
No. of bits per label = 8 No. of bits per value = 64
File balance: exchanges= 0 moved= 0 time= 0.0
Local filesystem for scratch_dir
Grid_pts file = ./both.gridpts.0
Record size in doubles = 12289 No. of grid_pts per rec = 3070
Max. records in memory = 7 Max. recs in file = 3428314
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 25.93 25930498
Stack Space remaining (MW): 26.21 26214172
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -76.2620720391 -8.54D+01 5.17D-02 3.54D-01 0.4
d= 0,ls=0.0,diis 2 -76.2625292635 -4.57D-04 2.56D-02 4.21D-01 0.6
d= 0,ls=0.0,diis 3 -76.3007556296 -3.82D-02 2.40D-03 4.88D-03 0.7
d= 0,ls=0.0,diis 4 -76.3011951253 -4.39D-04 8.18D-05 1.75D-06 0.8
d= 0,ls=0.0,diis 5 -76.3011953681 -2.43D-07 1.12D-05 8.45D-09 0.9
d= 0,ls=0.0,diis 6 -76.3011953702 -2.10D-09 1.07D-06 1.02D-10 1.0
Total DFT energy = -76.301195370235
One electron energy = -123.004765155644
Coulomb energy = 46.797780880318
Exchange-Corr. energy = -9.272473968831
Nuclear repulsion energy = 9.178262873922
Numeric. integr. density = 10.000001469155
Total iterative time = 0.8s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.920603D+01
MO Center= -7.8D-14, -4.3D-06, 1.2D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.995134 1 O s 2 0.027204 1 O s
Vector 2 Occ=2.000000D+00 E=-1.044270D+00
MO Center= 1.4D-11, 3.9D-06, -1.1D-01, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.462263 1 O s 6 0.457570 1 O s
1 -0.209666 1 O s 10 0.149463 2 H s
12 0.149463 3 H s 5 -0.147947 1 O pz
9 -0.071689 1 O pz
Vector 3 Occ=2.000000D+00 E=-5.440572D-01
MO Center= 5.0D-20, 4.0D-06, -1.1D-01, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.514907 1 O py 10 0.267158 2 H s
12 -0.267158 3 H s 8 0.243230 1 O py
11 0.139469 2 H s 13 -0.139469 3 H s
Vector 4 Occ=2.000000D+00 E=-3.700791D-01
MO Center= 2.2D-11, -8.9D-06, 2.4D-01, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.544876 1 O pz 9 0.383367 1 O pz
6 0.361024 1 O s 2 0.200240 1 O s
10 -0.141485 2 H s 12 -0.141485 3 H s
11 -0.098216 2 H s 13 -0.098216 3 H s
1 -0.088797 1 O s
Vector 5 Occ=2.000000D+00 E=-3.054574D-01
MO Center= -4.1D-11, -4.3D-06, 1.2D-01, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.642801 1 O px 7 0.508726 1 O px
Vector 6 Occ=0.000000D+00 E= 7.486885D-02
MO Center= -3.8D-13, 2.2D-05, -5.9D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.098249 1 O s 11 -0.940627 2 H s
13 -0.940627 3 H s 9 -0.444622 1 O pz
5 -0.284442 1 O pz 2 0.153321 1 O s
10 -0.098618 2 H s 12 -0.098618 3 H s
1 -0.088308 1 O s
Vector 7 Occ=0.000000D+00 E= 1.647925D-01
MO Center= -5.9D-19, 2.0D-05, -5.6D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.292228 2 H s 13 -1.292228 3 H s
8 -0.763521 1 O py 4 -0.411706 1 O py
10 0.098422 2 H s 12 -0.098422 3 H s
Vector 8 Occ=0.000000D+00 E= 8.358972D-01
MO Center= -1.2D-17, 7.9D-06, -1.9D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.975566 2 H s 12 -0.975565 3 H s
11 -0.653112 2 H s 13 0.653111 3 H s
8 -0.553382 1 O py 4 -0.186705 1 O py
Vector 9 Occ=0.000000D+00 E= 9.042336D-01
MO Center= 4.1D-11, 6.6D-06, -2.0D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.776397 1 O pz 10 0.720945 2 H s
12 0.720946 3 H s 11 -0.592648 2 H s
13 -0.592649 3 H s 9 -0.475754 1 O pz
6 0.267466 1 O s 2 -0.187287 1 O s
1 0.033463 1 O s
Vector 10 Occ=0.000000D+00 E= 9.158085D-01
MO Center= -6.0D-11, -4.3D-06, 1.2D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 -1.037904 1 O px 3 0.960652 1 O px
Vector 11 Occ=0.000000D+00 E= 9.795479D-01
MO Center= 7.0D-12, -5.0D-06, 1.4D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.121038 1 O pz 10 0.675778 2 H s
12 0.675778 3 H s 5 -0.583575 1 O pz
2 -0.475047 1 O s 11 -0.177584 2 H s
13 -0.177584 3 H s 6 0.088207 1 O s
1 0.078423 1 O s
Vector 12 Occ=0.000000D+00 E= 1.096754D+00
MO Center= 2.8D-18, -4.1D-06, 1.1D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.658675 1 O py 4 -0.990767 1 O py
11 -0.932638 2 H s 13 0.932638 3 H s
Vector 13 Occ=0.000000D+00 E= 1.440327D+00
MO Center= 1.6D-11, 8.0D-06, -2.2D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 2.777191 1 O s 2 -1.669191 1 O s
9 -0.861579 1 O pz 11 -0.626393 2 H s
13 -0.626393 3 H s 10 -0.472707 2 H s
12 -0.472707 3 H s 5 0.177405 1 O pz
1 0.054068 1 O s
center of mass
--------------
x = 0.00000000 y = -0.00000360 z = 0.09731722
moments of inertia (a.u.)
------------------
6.342577894564 0.000000000000 0.000000000000
0.000000000000 2.184963385719 -0.000072538621
0.000000000000 -0.000072538621 4.157614508845
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000
1 1 0 0 0.000000 0.000000 0.000000 0.000000
1 0 1 0 0.000036 0.000018 0.000018 -0.000000
1 0 0 1 -0.984589 -0.492295 -0.492295 0.000000
2 2 0 0 -5.342163 -2.671082 -2.671082 0.000000
2 1 1 0 0.000000 0.000000 0.000000 0.000000
2 1 0 1 0.000000 0.000000 0.000000 0.000000
2 0 2 0 -3.159437 -3.642386 -3.642386 4.125334
2 0 1 1 0.000052 -0.000014 -0.000014 0.000080
2 0 0 2 -4.575131 -3.264048 -3.264048 1.952965
Parallel integral file used 4 records with 0 large values
Task times cpu: 1.0s wall: 1.0s
NWChem Input Module
-------------------
NWChem Real-Time TDDFT Module
-----------------------------
Summary of "ao basis" -> "ao basis" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
O 6-31G 5 9 3s2p
H 6-31G 2 2 2s
The DFT is already converged
Total DFT energy = -76.301195370235
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 3
No. of electrons : 10
Alpha electrons : 5
Beta electrons : 5
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: 50
AO basis - number of functions: 13
number of shells: 9
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 5.0 434
H 0.35 45 6.0 434
Grid pruning is: on
Number of quadrature shells: 139
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters 50 iters 50 iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
*************************
* Closed-shell RT-TDDFT *
*************************
****************************** WARNING ******************************
Schwartz screening tolerance is similar to the Magnus interpolation
tolerance--this may cause problems with convergence. If
so, try loosening tol_interpol.
*********************************************************************
Geometry Atoms Basis func. Nuc. charge Nuc. dip. mom.
-----------------------------------------------------------------------------------------
*system 3 (100% ) 13 (100% ) 10.00 0.00 -0.00 0.00
=============== Geometry Initialization ===============
Active geometry: "system"
No linear dependencies
Number of atomic orbitals = 13
Number of molecular orbitals = 13
=======================================================
System parameters
-----------------
No. atoms : 3
Wavefunction type : restricted
No. alpha electrons : 5
No. beta electrons : 5
Total no. electrons : 10
System charge : 0
2e integrals
------------
tol2e for real part of Fock matrix: 1.0000E-08
tol2e for imag part of Fock matrix: 1.0000E-10
Propagation parameters
----------------------
End time (tmax) : 6.0000E-01 au = 1.4513E-02 fs
Time step (dt) : 2.0000E-01 au = 4.8378E-03 fs
No. time steps (nt) : 4
Progagation method : 2nd order Magnus w/ self-consistent interpolation
Exponentiation method : Adaptive contractive power series
Tolerances
----------
Zero / comparison / check tolerance : 1.0000E-08
Series convergence tolerance : 1.0000E-10
Interpolation convergence tolerance : 1.0000E-07
Reqd no. zero terms in series : 3
Reqd no. zero terms in interpolation : 1
Output and checking parameters
------------------------------
Quantites to print : messages, dipole, field, energy, <S^2>
No. print points : 4 (once every 1 time steps)
No. checks : 4 (once every 1 time steps)
No. restart points : 4 (once every 1 time steps)
Checking level : 1 (checkpoints only)
Profiling : No
Dipole and quadrupole matrices
------------------------------
Center of mass = ( 0.0000E+00, -3.5988E-06, 9.7317E-02)
norm[D_x] = 9.6224E-01
norm[D_y] = 1.4362E+00
norm[D_z] = 9.6224E-01
norm[Q_xx] = 2.7777E+00
norm[Q_xy] = 9.2591E-01
norm[Q_xz] = 9.2591E-01
norm[Q_yy] = 3.6129E+00
norm[Q_yz] = 1.2694E+00
norm[Q_zz] = 2.8265E+00
Applied fields
--------------
"driver"
Type : gaussian
Polarization : z
Field maximum : 1.0000E-04 au = 5.1421E-02 V/nm
Excitation rules
----------------
Excite geometry "system" with "driver"
Closed shell propagation
------------------------
****************************** WARNING ******************************
Starting movecs not specified--trying SCF output:
./both.movecs
*********************************************************************
File name : ./both.movecs
Job title :
Basis set name : ao basis
SCF type : dft
Atomic orbitals : 13
Molecular orbitals : 13
Vector Occupation Eigenvalue [au]
--------------------------------------------
1 2.00 -1.92060300E+01
2 2.00 -1.04426983E+00
3 2.00 -5.44057243E-01
4 2.00 -3.70079120E-01
5 2.00 -3.05457402E-01
6 0.00 7.48688501E-02
7 0.00 1.64792519E-01
8 0.00 8.35897151E-01
9 0.00 9.04233629E-01
10 0.00 9.15808490E-01
11 0.00 9.79547907E-01
12 0.00 1.09675391E+00
13 0.00 1.44032662E+00
Local filesystem for scratch_dir
#quartets = 1.035D+03 #integrals = 2.447D+03 #direct = 0.0% #cached =100.0%
Integral file = ./both.aoints.0
Record size in doubles = 65536 No. of integs per rec = 43688
Max. records in memory = 3 Max. records in file = 642860
No. of bits per label = 8 No. of bits per value = 64
File balance: exchanges= 0 moved= 0 time= 0.0
Local filesystem for scratch_dir
Grid_pts file = ./both.gridpts.0
Record size in doubles = 12289 No. of grid_pts per rec = 3070
Max. records in memory = 7 Max. recs in file = 3428314
driver 0.00000 ### Propagation started ###
driver 0.00000 ### Checks passed ###
driver 0.00000 ### Saved density matrix snapshot ###
driver 0.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin)
driver 0.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin)
driver 0.00000 9.178262873922E+000 # Enuc
driver 0.00000 -1.230047529813E+002 # Ecore
driver 0.00000 4.679776709671E+001 # Ecoul
driver 0.00000 -9.272472359304E+000 # Exc(1)
driver 0.00000 0.000000000000E+000 # Exc(2)
driver 0.00000 -7.630119536996E+001 # Etot
driver 0.00000 -2.842170943040E-014 # Eadded
driver 0.00000 1.820081749598E-011 3.635853434938E-005 -9.845893639607E-001 # Dipole moment [system]
driver 0.00000 ### Saved restart file ###
driver 0.00000 6.451061906887E-012 # Magnus interpol (matrix 1 of 1)
driver 0.00000 2 # Magnus total interpolations
driver 0.20000 ### Checks passed ###
driver 0.20000 ### Saved density matrix snapshot ###
driver 0.20000 0.000000000000E+000 0.000000000000E+000 7.683504348857E-014 # Applied E-field [system] (alpha spin)
driver 0.20000 0.000000000000E+000 0.000000000000E+000 7.683504348857E-014 # Applied E-field [system] (beta spin)
driver 0.20000 9.178262873922E+000 # Enuc
driver 0.20000 -1.230047528219E+002 # Ecore
driver 0.20000 4.679776691432E+001 # Ecoul
driver 0.20000 -9.272472336313E+000 # Exc(1)
driver 0.20000 0.000000000000E+000 # Exc(2)
driver 0.20000 -7.630119536996E+001 # Etot
driver 0.20000 4.689582056017E-012 # Eadded
driver 0.20000 1.912577965195E-011 3.635853847054E-005 -9.845893561210E-001 # Dipole moment [system]
driver 0.20000 ### Saved restart file ###
driver 0.20000 5.688338688969E-012 # Magnus interpol (matrix 1 of 1)
driver 0.20000 2 # Magnus total interpolations
driver 0.40000 ### Checks passed ###
driver 0.40000 ### Saved density matrix snapshot ###
driver 0.40000 0.000000000000E+000 0.000000000000E+000 1.561292702766E-013 # Applied E-field [system] (alpha spin)
driver 0.40000 0.000000000000E+000 0.000000000000E+000 1.561292702766E-013 # Applied E-field [system] (beta spin)
driver 0.40000 9.178262873922E+000 # Enuc
driver 0.40000 -1.230047523795E+002 # Ecore
driver 0.40000 4.679776641220E+001 # Ecoul
driver 0.40000 -9.272472276544E+000 # Exc(1)
driver 0.40000 0.000000000000E+000 # Exc(2)
driver 0.40000 -7.630119536995E+001 # Etot
driver 0.40000 9.507061804470E-012 # Eadded
driver 0.40000 1.867604596667E-011 3.635853782664E-005 -9.845893350276E-001 # Dipole moment [system]
driver 0.40000 ### Saved restart file ###
driver 0.40000 3.687494753990E-012 # Magnus interpol (matrix 1 of 1)
driver 0.40000 2 # Magnus total interpolations
driver 0.60000 ### Propagation finished ###
Parallel integral file used 4 records with 0 large values
Post-processing of density matrix snapshots
-------------------------------------------
=== Subtracting reference density matrix ===
Postprocessing snapshot 1, t = 0.000 au ...
Limits (a.u.) specified for the density plot:
---------------------------------------------
From To # of spacings
X -18.89727 18.89727 101
Y -18.89727 18.89727 101
Z -18.89727 18.89727 101
Total number of grid points = 1061208
1-st set of MOs : ./both.movecs
1-st One Particle Reduced Density Matrix :./both.ptot_ao_re.0000000001
2-nd One Particle Reduced Density Matrix :./both.ptot_ao_re.0000000001
Output is written to : density_subgs.0000000001.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
Grid minima (bohr) -18.897265-18.897265-18.897265
Grid maxima (bohr) 18.897265 18.897265 18.897265
The density is computed as Rho = Rho(1) - Rho(2)
max element 0.0000000000000000
Tol_rho = 0.10000E-39
Sum of elements = 0.00000
Integration volume = 0.05240
Integrated Charge = 0.00000
Postprocessing snapshot 2, t = 0.200 au ...
Limits (a.u.) specified for the density plot:
---------------------------------------------
From To # of spacings
X -18.89727 18.89727 101
Y -18.89727 18.89727 101
Z -18.89727 18.89727 101
Total number of grid points = 1061208
1-st set of MOs : ./both.movecs
1-st One Particle Reduced Density Matrix :./both.ptot_ao_re.0000000002
2-nd One Particle Reduced Density Matrix :./both.ptot_ao_re.0000000001
Output is written to : density_subgs.0000000002.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
Grid minima (bohr) -18.897265-18.897265-18.897265
Grid maxima (bohr) 18.897265 18.897265 18.897265
The density is computed as Rho = Rho(1) - Rho(2)
max element 1.2026699552087104E-008
Tol_rho = 0.10000E-39
Sum of elements = 0.00000
Integration volume = 0.05240
Integrated Charge = 0.00000
Postprocessing snapshot 3, t = 0.400 au ...
Limits (a.u.) specified for the density plot:
---------------------------------------------
From To # of spacings
X -18.89727 18.89727 101
Y -18.89727 18.89727 101
Z -18.89727 18.89727 101
Total number of grid points = 1061208
1-st set of MOs : ./both.movecs
1-st One Particle Reduced Density Matrix :./both.ptot_ao_re.0000000003
2-nd One Particle Reduced Density Matrix :./both.ptot_ao_re.0000000001
Output is written to : density_subgs.0000000003.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
Grid minima (bohr) -18.897265-18.897265-18.897265
Grid maxima (bohr) 18.897265 18.897265 18.897265
The density is computed as Rho = Rho(1) - Rho(2)
max element 4.8340458604691655E-008
Tol_rho = 0.10000E-39
Sum of elements = 0.00000
Integration volume = 0.05240
Integrated Charge = 0.00000
Task times cpu: 4.7s wall: 4.7s
NWChem Input Module
-------------------
Summary of allocated global arrays
-----------------------------------
No active global arrays
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 24 53
current total bytes 0 0
maximum total bytes 2271048 34000024
maximum total K-bytes 2272 34001
maximum total M-bytes 3 35
CITATION
--------
Please cite the following reference when publishing
results obtained with NWChem:
E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell,
V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman,
J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski,
J. Boschen, J. Brabec, A. Bruner, E. Cauet, Y. Chen, G. N. Chuev,
C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis,
K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Fruchtl, L. Gagliardi,
J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Gotz, J. Hammond,
V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen,
B. G. Johnson, H. Jonsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov,
S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield,
A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo,
D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento,
J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer,
A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack,
R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein,
D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas,
V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis,
A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis,
D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Wolinski,
A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao,
and R. J. Harrison
"NWChem: Past, present, and future
J. Chem. Phys. 152, 184102 (2020)
doi:10.1063/5.0004997
AUTHORS
-------
E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, D. Mejia-Rodriguez,
N. P. Bauman, A. Panyala, R. J. Harrison, M. Valiev, W. A. de Jong,
T. P. Straatsma, H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond,
J. Autschbach, R. de P. Soares, A. Kunitsa, K. Bhaskaran-Nair, J. Brabec,
K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, A. Woods, W. Ma,
M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino, S. Hirata,
M. T. Hackler, E. Hermes, L. Jensen, J. E. Moore, J. C. Becca, V. Konjkov,
T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza, J. Mullin,
P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari,
M. J. Williamson, J. R. Rehr, M. Dupuis, D. Silverstein, D. M. A. Smith,
J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken,
A. Vazquez-Mayagoitia, 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. A. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski,
J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel,
M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. C. Hess,
J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin,
R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing,
K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe,
A. T. Wong, Z. Zhang.
Total times cpu: 5.9s wall: 5.9s
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